Entering Link 1 = C:\G03W\l1.exe PID= 4088. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 16-Feb-2010 ****************************************** %chk=C:/g03W/Scratch/cope_geometry_chair_freeze_opt_irc.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=40,22=1,29=120000,38=1,42=50,57=2/1,15; 2/17=6,18=5,29=3,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,22=1,42=50/15(3); 2/29=3/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/29=3/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,22=1,42=50/15(-8); 2/29=3/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 2 B5 1 A4 4 D3 0 C 2 B6 1 A5 4 D4 0 H 7 B7 2 A6 1 D5 0 H 1 B8 7 A7 2 D6 0 C 1 B9 7 A8 2 D7 0 H 10 B10 1 A9 7 D8 0 C 10 B11 1 A10 7 D9 0 H 12 B12 10 A11 1 D10 0 C 12 B13 10 A12 1 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 2.41213 B2 1.07602 B3 1.07426 B4 1.07602 B5 1.07425 B6 1.38919 B7 1.07585 B8 2.45716 B9 2.02075 B10 1.07426 B11 1.38924 B12 1.07585 B13 1.38919 B14 1.07602 B15 1.07426 A1 148.72476 A2 93.83629 A3 148.72121 A4 93.83415 A5 29.75466 A6 118.19496 A7 127.331 A8 101.85228 A9 96.43591 A10 101.85224 A11 118.1925 A12 120.49164 A13 119.00726 A14 118.88009 D1 152.89424 D2 -0.00419 D3 -0.00715 D4 149.10038 D5 159.67623 D6 67.30662 D7 68.45931 D8 66.37308 D9 -54.97851 D10 -91.21738 D11 68.4593 D12 -177.74907 D13 35.80526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Number of steps in this run= 0 maximum allowed number of steps= 100. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.412134( 1) 3 3 H 2 1.076020( 2) 1 148.725( 16) 4 4 H 1 1.074259( 3) 2 93.836( 17) 3 152.894( 30) 0 5 5 H 1 1.076019( 4) 2 148.721( 18) 3 -0.004( 31) 0 6 6 H 2 1.074255( 5) 1 93.834( 19) 4 -0.007( 32) 0 7 7 C 2 1.389193( 6) 1 29.755( 20) 4 149.100( 33) 0 8 8 H 7 1.075855( 7) 2 118.195( 21) 1 159.676( 34) 0 9 9 H 1 2.457160( 8) 7 127.331( 22) 2 67.307( 35) 0 10 10 C 1 2.020752( 9) 7 101.852( 23) 2 68.459( 36) 0 11 11 H 10 1.074259( 10) 1 96.436( 24) 7 66.373( 37) 0 12 12 C 10 1.389240( 11) 1 101.852( 25) 7 -54.979( 38) 0 13 13 H 12 1.075855( 12) 10 118.192( 26) 1 -91.217( 39) 0 14 14 C 12 1.389194( 13) 10 120.492( 27) 1 68.459( 40) 0 15 15 H 14 1.076020( 14) 12 119.007( 28) 10 -177.749( 41) 0 16 16 H 14 1.074255( 15) 12 118.880( 29) 10 35.805( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.412134 3 1 0 0.558616 0.000000 3.331790 4 1 0 -0.954127 -0.488373 -0.071874 5 1 0 0.558672 0.000041 -0.919621 6 1 0 -0.954187 -0.488253 2.483968 7 6 0 0.687928 -0.045618 1.206094 8 1 0 1.731683 0.215225 1.206082 9 1 0 -1.271556 1.890820 -0.919554 10 6 0 -0.712821 1.890853 0.000029 11 1 0 0.241299 2.379230 -0.071906 12 6 0 -1.400668 1.936463 1.206170 13 1 0 -2.444423 1.675620 1.206225 14 6 0 -0.712655 1.890837 2.412162 15 1 0 -1.271204 1.890832 3.331859 16 1 0 0.241541 2.379083 2.483928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.412134 0.000000 3 H 3.378295 1.076020 0.000000 4 H 1.074259 2.705395 3.756571 0.000000 5 H 1.076019 3.378270 4.251411 1.801606 0.000000 6 H 2.705358 1.074255 1.801601 2.555842 3.756540 7 C 1.389241 1.389193 2.130114 2.127341 2.130131 8 H 2.121245 2.121228 2.437426 3.056435 2.437390 9 H 2.457160 4.036359 4.999865 2.545561 2.631498 10 C 2.020752 3.146695 4.036398 2.392512 2.457158 11 H 2.392516 3.448103 4.164922 3.106797 2.545562 12 C 2.677052 2.676959 3.479503 2.777161 3.479617 13 H 3.199669 3.199550 4.042768 2.921880 4.042940 14 C 3.146692 2.020679 2.457053 3.448098 4.036355 15 H 4.036395 2.457051 2.631252 4.164919 4.999862 16 H 3.447938 2.392391 2.545475 4.022940 4.164680 6 7 8 9 10 6 H 0.000000 7 C 2.127305 0.000000 8 H 3.056431 1.075855 0.000000 9 H 4.164693 3.479619 4.042943 0.000000 10 C 3.447949 2.677053 3.199671 1.076019 0.000000 11 H 4.022951 2.777166 2.921886 1.801605 1.074259 12 C 2.776933 2.879388 3.574113 2.130130 1.389240 13 H 2.921605 3.574112 4.424095 2.437388 2.121244 14 C 2.392397 2.676955 3.199546 3.378268 2.412132 15 H 2.545479 3.479498 4.042761 4.251412 3.378295 16 H 3.106667 2.776922 2.921592 3.756534 2.705352 11 12 13 14 15 11 H 0.000000 12 C 2.127340 0.000000 13 H 3.056434 1.075855 0.000000 14 C 2.705393 1.389194 2.121231 0.000000 15 H 3.756569 2.130116 2.437433 1.076020 0.000000 16 H 2.555835 2.127305 3.056434 1.074255 1.801602 16 16 H 0.000000 Interatomic angles: C1-C2-H3=148.7248 C2-C1-H4= 93.8363 C2-C1-H5=148.7212 H4-C1-H5=113.8271 C1-C2-H6= 93.8342 H3-C2-H6=113.8268 C1-C2-C7= 29.7547 H3-C2-C7=119.0071 H6-C2-C7=118.8802 C2-C7-H8=118.195 C2-C1-H9=111.977 H4-C1-H9= 82.2514 H5-C1-H9= 87.0659 C2-C1-C10= 89.9992 H4-C1-C10= 96.4357 H5-C1-C10=100.5519 H9-C1-C10= 25.4997 C1-C10-H11= 96.4359 C1-C10-C12=101.8522 H11-C10-C12=118.8792 C10-C12-H13=118.1925 C10-C12-C14=120.4916 H13-C12-C14=118.1952 C12-C14-H15=119.0073 C12-C14-H16=118.8801 H15-C14-H16=113.827 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977175 1.206106 0.256768 2 6 0 -0.977182 -1.206028 0.256831 3 1 0 -1.300603 -2.125695 -0.198614 4 1 0 -0.822965 1.278007 1.317466 5 1 0 -1.300590 2.125716 -0.198795 6 1 0 -0.822840 -1.277835 1.317513 7 6 0 -1.412659 -0.000001 -0.277693 8 1 0 -1.804277 -0.000014 -1.279741 9 1 0 1.300699 2.125651 0.198793 10 6 0 0.977236 1.206057 -0.256768 11 1 0 0.823034 1.277966 -1.317467 12 6 0 1.412659 -0.000071 0.277695 13 1 0 1.804277 -0.000100 1.279742 14 6 0 0.977120 -1.206075 -0.256831 15 1 0 1.300493 -2.125761 0.198610 16 1 0 0.822767 -1.277869 -1.317513 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911901 4.0329250 2.4715636 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7570233676 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322389 A.U. after 11 cycles Convg = 0.3174D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 29 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.96D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09162 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62748 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00051 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373052 -0.112912 0.003388 0.397083 0.387643 0.000555 2 C -0.112912 5.373135 0.387645 0.000555 0.003388 0.397089 3 H 0.003388 0.387645 0.471776 -0.000042 -0.000062 -0.024064 4 H 0.397083 0.000555 -0.000042 0.474368 -0.024066 0.001855 5 H 0.387643 0.003388 -0.000062 -0.024066 0.471787 -0.000042 6 H 0.000555 0.397089 -0.024064 0.001855 -0.000042 0.474362 7 C 0.438440 0.438441 -0.044493 -0.049728 -0.044494 -0.049729 8 H -0.042370 -0.042373 -0.002378 0.002273 -0.002378 0.002274 9 H -0.010558 0.000187 0.000000 -0.000562 -0.000292 -0.000011 10 C 0.093359 -0.018473 0.000187 -0.020981 -0.010558 0.000461 11 H -0.020981 0.000460 -0.000011 0.000958 -0.000562 -0.000005 12 C -0.055755 -0.055772 0.001082 -0.006378 0.001082 -0.006382 13 H 0.000217 0.000216 -0.000016 0.000397 -0.000016 0.000398 14 C -0.018473 0.093319 -0.010561 0.000460 0.000187 -0.020989 15 H 0.000187 -0.010561 -0.000292 -0.000011 0.000000 -0.000563 16 H 0.000461 -0.020989 -0.000563 -0.000005 -0.000011 0.000958 7 8 9 10 11 12 1 C 0.438440 -0.042370 -0.010558 0.093359 -0.020981 -0.055755 2 C 0.438441 -0.042373 0.000187 -0.018473 0.000460 -0.055772 3 H -0.044493 -0.002378 0.000000 0.000187 -0.000011 0.001082 4 H -0.049728 0.002273 -0.000562 -0.020981 0.000958 -0.006378 5 H -0.044494 -0.002378 -0.000292 -0.010558 -0.000562 0.001082 6 H -0.049729 0.002274 -0.000011 0.000461 -0.000005 -0.006382 7 C 5.303675 0.407697 0.001082 -0.055754 -0.006378 -0.052594 8 H 0.407697 0.468710 -0.000016 0.000217 0.000397 0.000010 9 H 0.001082 -0.000016 0.471787 0.387643 -0.024066 -0.044494 10 C -0.055754 0.000217 0.387643 5.373053 0.397083 0.438440 11 H -0.006378 0.000397 -0.024066 0.397083 0.474368 -0.049728 12 C -0.052594 0.000010 -0.044494 0.438440 -0.049728 5.303675 13 H 0.000010 0.000004 -0.002378 -0.042370 0.002273 0.407697 14 C -0.055772 0.000216 0.003388 -0.112912 0.000555 0.438441 15 H 0.001082 -0.000016 -0.000062 0.003388 -0.000042 -0.044493 16 H -0.006382 0.000398 -0.000042 0.000555 0.001855 -0.049729 13 14 15 16 1 C 0.000217 -0.018473 0.000187 0.000461 2 C 0.000216 0.093319 -0.010561 -0.020989 3 H -0.000016 -0.010561 -0.000292 -0.000563 4 H 0.000397 0.000460 -0.000011 -0.000005 5 H -0.000016 0.000187 0.000000 -0.000011 6 H 0.000398 -0.020989 -0.000563 0.000958 7 C 0.000010 -0.055772 0.001082 -0.006382 8 H 0.000004 0.000216 -0.000016 0.000398 9 H -0.002378 0.003388 -0.000062 -0.000042 10 C -0.042370 -0.112912 0.003388 0.000555 11 H 0.002273 0.000555 -0.000042 0.001855 12 C 0.407697 0.438441 -0.044493 -0.049729 13 H 0.468710 -0.042372 -0.002378 0.002274 14 C -0.042372 5.373135 0.387645 0.397089 15 H -0.002378 0.387645 0.471775 -0.024064 16 H 0.002274 0.397089 -0.024064 0.474362 Mulliken atomic charges: 1 1 C -0.433336 2 C -0.433355 3 H 0.218404 4 H 0.223823 5 H 0.218395 6 H 0.223833 7 C -0.225100 8 H 0.207336 9 H 0.218395 10 C -0.433335 11 H 0.223823 12 C -0.225101 13 H 0.207336 14 C -0.433355 15 H 0.218404 16 H 0.223833 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008882 2 C 0.008882 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.017764 8 H 0.000000 9 H 0.000000 10 C 0.008882 11 H 0.000000 12 C -0.017765 13 H 0.000000 14 C 0.008883 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084158 2 C 0.084144 3 H 0.017979 4 H -0.009693 5 H 0.017966 6 H -0.009686 7 C -0.212337 8 H 0.027470 9 H 0.017965 10 C 0.084160 11 H -0.009694 12 C -0.212338 13 H 0.027470 14 C 0.084143 15 H 0.017980 16 H -0.009686 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092430 2 C 0.092437 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.184867 8 H 0.000000 9 H 0.000000 10 C 0.092432 11 H 0.000000 12 C -0.184868 13 H 0.000000 14 C 0.092437 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= 0.0002 XZ= 2.0259 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3216 ZZ= 2.0907 XY= 0.0002 XZ= 2.0259 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0015 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0007 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0004 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7220 YYYY= -308.1908 ZZZZ= -86.4995 XXXY= 0.0016 XXXZ= 13.2388 YYYX= 0.0005 YYYZ= -0.0003 ZZZX= 2.6559 ZZZY= -0.0001 XXYY= -111.4996 XXZZ= -73.4723 YYZZ= -68.8177 XXYZ= -0.0001 YYXZ= 4.0288 ZZXY= 0.0001 N-N= 2.317570233676D+02 E-N=-1.001854834583D+03 KE= 2.312267105222D+02 Exact polarizability: 64.161 0.000 70.941 5.797 0.000 49.768 Approx polarizability: 63.867 0.000 69.192 7.395 0.000 45.881 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015510 0.000033608 -0.000062200 2 6 0.000003840 0.000021514 0.000092730 3 1 -0.000020325 -0.000024042 -0.000012445 4 1 0.000017005 0.000008376 -0.000000189 5 1 -0.000022158 -0.000022979 0.000010982 6 1 0.000017886 0.000001063 0.000000761 7 6 -0.000028590 0.000045906 -0.000031994 8 1 -0.000003857 -0.000007683 0.000001952 9 1 0.000022099 0.000022674 0.000010772 10 6 -0.000015510 -0.000033052 -0.000062305 11 1 -0.000016813 -0.000008705 -0.000000099 12 6 0.000029154 -0.000046072 -0.000031238 13 1 0.000003876 0.000007781 0.000002388 14 6 -0.000003876 -0.000022045 0.000092493 15 1 0.000020250 0.000024296 -0.000012566 16 1 -0.000018493 -0.000000640 0.000000956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092730 RMS 0.000029786 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000045( 1) 3 H 2 -0.000021( 2) 1 0.000022( 16) 4 H 1 -0.000019( 3) 2 0.000003( 17) 3 -0.000050( 30) 0 5 H 1 -0.000021( 4) 2 0.000027( 18) 3 0.000024( 31) 0 6 H 2 -0.000016( 5) 1 0.000004( 19) 4 0.000015( 32) 0 7 C 2 0.000019( 6) 1 -0.000099( 20) 4 0.000034( 33) 0 8 H 7 -0.000006( 7) 2 -0.000002( 21) 1 0.000012( 34) 0 9 H 1 0.000002( 8) 7 -0.000121( 22) 2 0.000077( 35) 0 10 C 1 -0.000073( 9) 7 0.000053( 23) 2 -0.000114( 36) 0 11 H 10 -0.000019( 10) 1 0.000000( 24) 7 0.000003( 37) 0 12 C 10 0.000029( 11) 1 -0.000056( 25) 7 0.000035( 38) 0 13 H 12 -0.000006( 12) 10 0.000007( 26) 1 -0.000011( 39) 0 14 C 12 0.000069( 13) 10 0.000096( 27) 1 0.000016( 40) 0 15 H 14 -0.000021( 14) 12 0.000020( 28) 10 -0.000044( 41) 0 16 H 14 -0.000017( 15) 12 -0.000001( 29) 10 0.000014( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000121179 RMS 0.000044804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4121 D2E/DX2 = 0.4502 ! ! B2 1.076 D2E/DX2 = 0.3927 ! ! B3 1.0743 D2E/DX2 = 0.395 ! ! B4 1.076 D2E/DX2 = 0.3927 ! ! B5 1.0743 D2E/DX2 = 0.395 ! ! B6 1.3892 D2E/DX2 = 0.5623 ! ! B7 1.0759 D2E/DX2 = 0.3888 ! ! B8 2.4572 D2E/DX2 = 0.1592 ! ! B9 2.0208 D2E/DX2 = 0.1885 ! ! B10 1.0743 D2E/DX2 = 0.395 ! ! B11 1.3892 D2E/DX2 = 0.5075 ! ! B12 1.0759 D2E/DX2 = 0.3888 ! ! B13 1.3892 D2E/DX2 = 0.4808 ! ! B14 1.076 D2E/DX2 = 0.3927 ! ! B15 1.0743 D2E/DX2 = 0.395 ! ! A1 148.7248 D2E/DX2 = 0.2643 ! ! A2 93.8363 D2E/DX2 = 0.2682 ! ! A3 148.7212 D2E/DX2 = 0.2643 ! ! A4 93.8342 D2E/DX2 = 0.2682 ! ! A5 29.7547 D2E/DX2 = 3.9223 ! ! A6 118.195 D2E/DX2 = 0.2983 ! ! A7 127.331 D2E/DX2 = 5.9372 ! ! A8 101.8523 D2E/DX2 = 6.8984 ! ! A9 96.4359 D2E/DX2 = 0.1952 ! ! A10 101.8522 D2E/DX2 = 0.9152 ! ! A11 118.1925 D2E/DX2 = 0.2983 ! ! A12 120.4916 D2E/DX2 = 0.6513 ! ! A13 119.0073 D2E/DX2 = 0.2627 ! ! A14 118.8801 D2E/DX2 = 0.2643 ! ! D1 152.8942 D2E/DX2 = 0.098 ! ! D2 -0.0042 D2E/DX2 = 0.0479 ! ! D3 -0.0072 D2E/DX2 = 0.1942 ! ! D4 149.1004 D2E/DX2 = 0.4529 ! ! D5 159.6762 D2E/DX2 = 0.0991 ! ! D6 67.3066 D2E/DX2 = 0.8868 ! ! D7 68.4593 D2E/DX2 = 1.5797 ! ! D8 66.3731 D2E/DX2 = 0.2647 ! ! D9 -54.9785 D2E/DX2 = 0.9393 ! ! D10 -91.2174 D2E/DX2 = 0.0991 ! ! D11 68.4593 D2E/DX2 = 0.6202 ! ! D12 -177.7491 D2E/DX2 = 0.1372 ! ! D13 35.8053 D2E/DX2 = 0.1526 ! ------------------------------------------------------------------------ Initial trust radius is 3.000D-01. Number of steps in this run= 52 maximum allowed number of steps= 100. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.412134( 1) 3 3 H 2 1.075695( 2) 1 149.228( 16) 4 4 H 1 1.074792( 3) 2 93.808( 17) 3 153.845( 30) 0 5 5 H 1 1.076344( 4) 2 148.218( 18) 3 3.732( 31) 0 6 6 H 2 1.073722( 5) 1 93.862( 19) 4 -1.842( 32) 0 7 7 C 2 1.381905( 6) 1 29.927( 20) 4 148.183( 33) 0 8 8 H 7 1.075855( 7) 2 118.339( 21) 1 159.648( 34) 0 9 9 H 1 2.446056( 8) 7 127.781( 22) 2 67.513( 35) 0 10 10 C 1 1.998472( 9) 7 102.225( 23) 2 68.742( 36) 0 11 11 H 10 1.074792( 10) 1 97.390( 24) 7 66.386( 37) 0 12 12 C 10 1.396530( 11) 1 102.224( 25) 7 -54.906( 38) 0 13 13 H 12 1.075855( 12) 10 118.048( 26) 1 -90.963( 39) 0 14 14 C 12 1.381905( 13) 10 120.492( 27) 1 68.742( 40) 0 15 15 H 14 1.075695( 14) 12 119.374( 28) 10 -176.666( 41) 0 16 16 H 14 1.073723( 15) 12 119.313( 29) 10 34.870( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.412134 3 1 0 0.550358 0.000000 3.336378 4 1 0 -0.962607 -0.472724 -0.071385 5 1 0 0.565689 -0.036895 -0.914960 6 1 0 -0.976270 -0.441074 2.484456 7 6 0 0.686054 -0.068017 1.214485 8 1 0 1.737758 0.158659 1.214794 9 1 0 -1.199843 1.913987 -0.938200 10 6 0 -0.641129 1.892750 -0.018418 11 1 0 0.322059 2.364268 -0.089954 12 6 0 -1.336729 1.981105 1.189319 13 1 0 -2.388418 1.754396 1.185144 14 6 0 -0.660138 1.933253 2.393311 15 1 0 -1.217907 1.948533 3.312973 16 1 0 0.315545 2.375573 2.465943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.412134 0.000000 3 H 3.381466 1.075695 0.000000 4 H 1.074792 2.705171 3.758374 0.000000 5 H 1.076344 3.375044 4.251526 1.799238 0.000000 6 H 2.705582 1.073722 1.803027 2.556073 3.754601 7 C 1.396520 1.381905 2.127315 2.129632 2.133071 8 H 2.126194 2.116270 2.436433 3.056939 2.438820 9 H 2.446056 4.040756 4.999856 2.550302 2.631271 10 C 1.998472 3.146607 4.031972 2.387807 2.446166 11 H 2.387798 3.457446 4.169129 3.114360 2.550603 12 C 2.669476 2.684567 3.477892 2.783993 3.481309 13 H 3.191710 3.207484 4.042538 2.927774 4.043007 14 C 3.146615 2.042940 2.468226 3.457591 4.040890 15 H 4.031857 2.468115 2.631366 4.169118 4.999856 16 H 3.438574 2.397042 2.540894 4.022997 4.160899 6 7 8 9 10 6 H 0.000000 7 C 2.124928 0.000000 8 H 3.055760 1.075855 0.000000 9 H 4.160633 3.481235 4.043026 0.000000 10 C 3.438522 2.669470 3.191706 1.076388 0.000000 11 H 4.022833 2.783893 2.927675 1.799572 1.074792 12 C 2.770245 2.879441 3.574133 2.132974 1.396530 13 H 2.915898 3.574133 4.424091 2.438599 2.126199 14 C 2.397013 2.684575 3.207489 3.374998 2.412144 15 H 2.540679 3.477814 4.042519 4.251352 3.381413 16 H 3.098811 2.770299 2.915950 3.754684 2.705623 11 12 13 14 15 11 H 0.000000 12 C 2.129538 0.000000 13 H 3.056878 1.075855 0.000000 14 C 2.705011 1.381905 2.116273 0.000000 15 H 3.758223 2.127225 2.436277 1.075695 0.000000 16 H 2.555930 2.124944 3.055769 1.073723 1.803136 16 16 H 0.000000 Interatomic angles: C1-C2-H3=149.2275 C2-C1-H4= 93.8082 C2-C1-H5=148.2185 H4-C1-H5=113.5265 C1-C2-H6= 93.8621 H3-C2-H6=114.0367 C1-C2-C7= 29.9265 H3-C2-C7=119.3829 H6-C2-C7=119.3112 C2-C7-H8=118.3392 C2-C1-H9=112.5541 H4-C1-H9= 83.0709 H5-C1-H9= 87.6259 C2-C1-C10= 90.528 H4-C1-C10= 97.3901 H5-C1-C10=101.1417 H9-C1-C10= 25.5799 C1-C10-H11= 97.3895 C1-C10-C12=102.2245 H11-C10-C12=118.4359 C10-C12-H13=118.0483 C10-C12-C14=120.4916 H13-C12-C14=118.3395 C12-C14-H15=119.3744 C12-C14-H16=119.3126 H15-C14-H16=114.0472 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966258 1.207630 -0.255110 2 6 0 0.988100 -1.204404 -0.258392 3 1 0 1.300273 -2.126481 0.199254 4 1 0 0.828394 1.279216 -1.318616 5 1 0 1.301001 2.125044 0.197456 6 1 0 0.817607 -1.276833 -1.316014 7 6 0 1.412675 -0.003588 0.277742 8 1 0 1.804229 -0.001716 1.279813 9 1 0 -1.300424 2.125264 -0.197734 10 6 0 -0.965972 1.207856 0.255163 11 1 0 -0.828077 1.279197 1.318682 12 6 0 -1.412683 -0.003252 -0.277719 13 1 0 -1.804235 -0.001258 -1.279790 14 6 0 -0.988396 -1.204181 0.258389 15 1 0 -1.300703 -2.126087 -0.199511 16 1 0 -0.817954 -1.276712 1.316013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914497 4.0327278 2.4715177 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7616385018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619617366 A.U. after 13 cycles Convg = 0.4372D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 29 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.58D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 61.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002778890 0.005763480 -0.001239489 2 6 0.002679392 -0.005768544 -0.000622637 3 1 0.000079316 0.000015866 0.000001237 4 1 0.000063242 -0.000203411 -0.000004794 5 1 -0.000007252 -0.000029779 0.000049334 6 1 -0.000095321 0.000263175 -0.000106914 7 6 0.000077235 0.000107372 0.001855530 8 1 0.000002330 -0.000025246 0.000069408 9 1 0.000063982 0.000060070 0.000058610 10 6 0.002741815 -0.005805826 -0.001105383 11 1 -0.000076237 0.000205913 -0.000053403 12 6 -0.000081674 -0.000083999 0.001852154 13 1 -0.000001601 0.000022851 0.000070923 14 6 -0.002696189 0.005742286 -0.000743751 15 1 -0.000061418 0.000000840 0.000011039 16 1 0.000091270 -0.000265050 -0.000091865 ------------------------------------------------------------------- Cartesian Forces: Max 0.005805826 RMS 0.001902721 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.003429( 1) 3 H 2 0.000042( 2) 1 -0.000137( 16) 4 H 1 0.000033( 3) 2 0.000005( 17) 3 -0.000016( 30) 0 5 H 1 -0.000045( 4) 2 -0.000044( 18) 3 0.000032( 31) 0 6 H 2 -0.000029( 5) 1 -0.000214( 19) 4 -0.000565( 32) 0 7 C 2 -0.005530( 6) 1 -0.003190( 20) 4 0.000154( 33) 0 8 H 7 -0.000003( 7) 2 -0.000130( 21) 1 0.000066( 34) 0 9 H 1 -0.000007( 8) 7 -0.000440( 22) 2 0.000164( 35) 0 10 C 1 -0.000146( 9) 7 0.023858( 23) 2 0.011360( 36) 0 11 H 10 0.000026( 10) 1 0.000444( 24) 7 0.000104( 37) 0 12 C 10 0.002662( 11) 1 0.023675( 25) 7 -0.001198( 38) 0 13 H 12 -0.000004( 12) 10 0.000150( 26) 1 -0.000016( 39) 0 14 C 12 -0.002214( 13) 10 0.006227( 27) 1 0.011241( 40) 0 15 H 14 0.000041( 14) 12 -0.000095( 28) 10 0.000004( 41) 0 16 H 14 -0.000032( 15) 12 -0.000024( 29) 10 -0.000518( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023858195 RMS 0.005958262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 1 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.43095 B2 0.00367 0.39355 B3 -0.00062 -0.00003 0.39371 B4 0.00828 0.00018 0.00301 0.39190 B5 0.00099 0.00302 0.00057 -0.00004 0.39633 B6 -0.20168 -0.00098 0.00775 -0.01021 0.00409 B7 -0.00010 0.00111 -0.00034 0.00110 -0.00032 B8 -0.00343 0.00009 0.00040 0.00056 0.00012 B9 0.03712 0.00088 0.00110 0.00092 0.00040 B10 -0.00081 -0.00003 -0.00043 0.00068 0.00001 B11 -0.09022 -0.00034 -0.00062 -0.00064 0.00250 B12 -0.00017 -0.00007 0.00034 -0.00006 0.00032 B13 0.02504 -0.00158 0.00144 -0.00013 -0.00051 B14 0.00002 0.00058 -0.00003 0.00002 0.00068 B15 0.00259 0.00068 0.00001 -0.00003 -0.00040 A1 0.00193 0.00186 0.00012 0.00165 -0.01923 A2 0.00409 -0.00062 -0.00204 -0.02067 0.00165 A3 0.07626 0.00180 -0.01795 0.00241 -0.00001 A4 -0.00017 -0.02124 0.00159 -0.00061 -0.00219 A5 0.67658 -0.03485 0.03178 -0.01598 0.02753 A6 -0.00235 -0.00161 -0.00435 0.00132 0.00490 A7 0.00851 -0.00018 0.00255 0.00151 -0.00057 A8 -0.00294 0.00572 -0.00523 -0.00384 0.00863 A9 -0.01855 0.00002 -0.00009 0.00004 0.00019 A10 -0.17729 0.00390 -0.00597 0.00141 0.00774 A11 0.00016 0.00024 0.00042 -0.00025 -0.00001 A12 -0.07591 0.00199 -0.00067 0.00019 0.00201 A13 -0.00062 -0.00040 -0.00006 -0.00005 -0.00007 A14 -0.00144 -0.00020 -0.00019 0.00004 0.00059 D1 -0.01422 0.00482 0.00492 0.00508 0.00368 D2 -0.01510 -0.00024 -0.00595 -0.00491 0.00095 D3 0.01254 -0.00562 -0.00184 -0.00003 -0.01402 D4 0.03143 0.00082 0.01021 0.00182 0.01210 D5 0.00246 -0.00045 0.00171 -0.00072 0.00052 D6 -0.00454 0.00003 -0.00020 -0.00055 0.00007 D7 -0.02813 0.00172 -0.00459 -0.00178 -0.00183 D8 -0.00135 0.00004 0.00056 -0.00021 -0.00013 D9 -0.06384 -0.00300 -0.00415 0.00093 -0.00141 D10 0.00099 0.00005 -0.00084 -0.00001 -0.00097 D11 -0.14258 0.00011 -0.00249 -0.00027 0.00501 D12 -0.00108 -0.00026 -0.00029 -0.00019 0.00003 D13 0.00099 -0.00006 0.00019 0.00003 -0.00016 B6 B7 B8 B9 B10 B6 0.57080 B7 0.01294 0.38877 B8 0.00602 0.00011 0.16327 B9 -0.03755 -0.00016 -0.06741 0.18977 B10 0.00222 0.00034 -0.00003 0.00286 0.39371 B11 0.10006 -0.00023 -0.01108 0.04640 0.00443 B12 0.00012 -0.00005 0.00081 -0.00040 -0.00034 B13 -0.08138 0.00006 0.00400 -0.00809 0.00219 B14 -0.00195 -0.00007 -0.00030 0.00145 -0.00003 B15 -0.00250 0.00032 0.00065 -0.00025 0.00057 A1 0.03589 -0.00191 -0.00030 -0.00389 -0.00004 A2 0.02708 0.00487 -0.00120 0.00549 0.00057 A3 -0.08325 -0.00182 -0.00009 -0.00631 -0.00005 A4 0.03570 0.00489 -0.00003 0.00546 -0.00012 A5 -0.19515 0.05738 -0.00795 0.02791 0.00020 A6 0.00658 0.00150 0.00051 -0.00094 -0.00007 A7 -0.01949 -0.00065 0.76484 -0.16926 0.01506 A8 0.15189 0.00045 -0.76890 0.48924 -0.02154 A9 0.02770 0.00103 0.00091 0.03351 -0.01328 A10 0.25908 -0.00031 -0.00217 0.34248 -0.00847 A11 0.00037 0.00001 -0.00093 0.00006 0.00475 A12 0.04622 0.00011 -0.00488 0.05456 -0.00407 A13 0.01130 0.00023 0.00063 -0.00501 0.00001 A14 0.00183 -0.00013 0.00023 -0.00634 0.00205 D1 0.01189 0.00017 0.00058 -0.01865 -0.00015 D2 0.02189 -0.00013 -0.00120 0.01110 -0.00002 D3 -0.03776 -0.00231 0.00141 0.03644 0.00026 D4 -0.00225 0.00443 0.00137 -0.06007 -0.00003 D5 0.00310 0.00617 -0.00014 -0.00162 0.00091 D6 0.00683 0.00063 -0.03684 0.01524 -0.03777 D7 0.15258 0.00005 0.03034 0.14051 0.03455 D8 0.00056 0.00014 0.00027 -0.00665 -0.00224 D9 0.11833 0.00148 -0.00184 -0.00300 -0.02159 D10 -0.00037 -0.00001 0.00702 -0.00666 -0.00031 D11 0.20801 0.00118 0.00411 0.12411 -0.00297 D12 0.03789 -0.00032 -0.00100 -0.01248 -0.00176 D13 -0.01090 0.00089 0.00081 0.03221 -0.00114 B11 B12 B13 B14 B15 B11 0.48696 B12 0.00611 0.38877 B13 0.09159 0.00659 0.49729 B14 0.00146 0.00111 0.00395 0.39355 B15 0.00226 -0.00032 0.00353 0.00302 0.39633 A1 0.00073 0.00025 0.00714 -0.00039 -0.00007 A2 -0.00109 0.00013 -0.00062 0.00004 -0.00013 A3 0.00084 0.00020 -0.00193 -0.00006 -0.00009 A4 -0.00091 0.00017 -0.00275 -0.00021 0.00051 A5 -0.07184 -0.00073 0.05912 -0.00313 0.00282 A6 0.00029 -0.00001 -0.00142 -0.00024 0.00038 A7 0.06196 0.00337 -0.00846 0.00226 -0.00240 A8 -0.23915 -0.00439 0.13996 0.00157 0.00986 A9 -0.04194 -0.00239 0.01790 -0.00001 -0.00179 A10 -0.09059 -0.00148 0.19676 0.00479 0.00778 A11 0.03868 0.00097 -0.03857 0.00134 -0.00441 A12 0.10616 -0.02330 0.09708 0.01192 -0.00832 A13 -0.00206 -0.00190 0.03937 0.00237 -0.01869 A14 -0.00485 0.00535 0.04338 -0.01874 0.00193 D1 0.00601 -0.00041 0.01483 -0.00027 -0.00016 D2 -0.00499 0.00023 0.00553 0.00010 0.00018 D3 0.00609 0.00101 -0.01600 -0.00001 -0.00035 D4 0.00766 -0.00163 -0.01409 0.00025 0.00032 D5 -0.00078 0.00001 -0.00028 0.00002 0.00090 D6 0.05767 -0.00336 0.01903 0.00269 0.00117 D7 -0.19300 0.00504 0.07303 -0.00266 0.00270 D8 0.03490 0.00479 -0.00176 -0.00062 0.00161 D9 -0.02974 -0.00526 0.04566 -0.00084 -0.00258 D10 0.00244 -0.00626 -0.01017 0.00091 -0.00196 D11 -0.03303 0.00736 0.14803 0.00065 0.00284 D12 -0.03648 0.00016 0.00535 0.00769 0.00882 D13 0.01262 -0.00072 -0.01721 -0.01000 -0.01229 A1 A2 A3 A4 A5 A1 0.26548 A2 0.00046 0.26807 A3 0.00564 0.10370 0.26316 A4 0.11048 0.00147 0.00030 0.26836 A5 -0.17351 0.17417 -0.05067 0.12311 3.75991 A6 -0.00402 -0.01849 0.00603 0.01797 -0.28511 A7 0.00080 0.00282 -0.00198 0.00039 0.01665 A8 -0.03845 -0.00063 0.02059 0.01030 -0.35410 A9 -0.00015 -0.00045 0.00293 -0.00019 -0.03001 A10 -0.01743 0.01067 -0.00170 0.01435 -0.32203 A11 -0.00058 -0.00048 0.00070 0.00010 -0.00479 A12 -0.00712 -0.00111 -0.00207 -0.00140 -0.15903 A13 0.00160 0.00020 0.00041 0.00011 0.01167 A14 -0.00069 0.00002 0.00031 -0.00044 -0.01203 D1 -0.00962 -0.03863 -0.01169 -0.03109 0.01389 D2 0.00064 0.03735 0.01108 0.00126 -0.00060 D3 0.02846 0.00059 -0.00041 -0.00438 0.01443 D4 -0.01880 0.04187 -0.02168 0.03452 0.08256 D5 0.00459 0.00192 0.00369 -0.00311 0.05968 D6 0.00022 -0.00178 0.00300 0.00024 -0.00205 D7 -0.00416 0.01467 0.02324 0.01984 -0.04701 D8 0.00018 -0.00035 0.00009 -0.00006 -0.00223 D9 0.01607 0.00463 0.00010 0.00449 0.23266 D10 -0.00008 0.00086 0.00006 0.00101 -0.00166 D11 -0.00328 -0.00076 -0.00003 0.00229 -0.01759 D12 -0.00012 0.00020 0.00071 0.00283 0.02832 D13 0.00181 -0.00026 -0.00035 -0.00032 0.03420 A6 A7 A8 A9 A10 A6 0.29831 A7 -0.00043 5.79684 A8 0.00426 -5.78033 6.76491 A9 -0.00122 -0.03643 -0.00690 0.19819 A10 0.00048 -0.04752 0.49741 -0.00232 0.91320 A11 0.00037 -0.00607 0.00395 -0.00727 -0.01053 A12 -0.00313 0.05525 -0.09185 -0.00780 0.17562 A13 0.00063 0.00806 -0.02990 -0.00013 -0.04959 A14 -0.00076 -0.00399 -0.03574 -0.00147 -0.03352 D1 0.00362 -0.00376 -0.04220 0.00257 -0.03740 D2 -0.00259 0.00522 -0.05419 -0.00424 -0.01036 D3 -0.00577 -0.00462 0.15647 0.00477 0.19173 D4 -0.01359 -0.00343 0.00360 -0.01806 -0.11108 D5 -0.02687 0.00010 -0.00494 0.00012 -0.00377 D6 -0.00068 -0.15222 0.15310 0.07026 -0.09836 D7 0.00273 0.17056 0.11109 -0.07411 0.28451 D8 0.00010 -0.10624 0.12120 -0.00508 -0.03423 D9 0.00411 0.14157 -0.18131 0.05110 -0.03960 D10 -0.00029 -0.02251 0.02594 -0.02409 -0.00013 D11 0.00249 -0.01152 0.22728 -0.03174 0.27457 D12 0.00075 0.00442 -0.08213 -0.00131 -0.16120 D13 0.00076 -0.00375 0.16436 0.00713 0.13458 A11 A12 A13 A14 D1 A11 0.29815 A12 0.14117 0.61504 A13 0.00588 0.00207 0.26322 A14 -0.02202 -0.01662 0.09471 0.26450 D1 -0.00006 -0.00670 0.00021 0.00111 0.09821 D2 -0.00041 -0.00241 -0.00039 -0.00058 -0.05174 D3 -0.00106 -0.02081 0.00259 -0.00233 -0.01113 D4 -0.00007 0.03676 -0.00247 0.00276 -0.07280 D5 0.00031 -0.00207 -0.00011 -0.00083 0.01884 D6 -0.00789 0.04370 0.00970 0.00186 0.00127 D7 0.00540 -0.21958 -0.01403 -0.03723 0.02765 D8 0.01785 -0.00180 0.00032 0.00121 0.00167 D9 -0.02799 -0.17977 0.02458 -0.03622 0.02685 D10 0.02739 0.03226 -0.00423 0.00478 -0.00002 D11 -0.03186 -0.04705 -0.00100 -0.04986 -0.00511 D12 0.00490 -0.09675 -0.01976 -0.04852 -0.00125 D13 0.00915 0.00324 0.04954 0.01468 0.00196 D2 D3 D4 D5 D6 D2 0.05067 D3 0.00112 0.19151 D4 0.03713 -0.18860 0.45253 D5 -0.00844 0.02823 -0.06749 0.09880 D6 -0.00140 0.00155 -0.00244 0.00013 0.86820 D7 -0.04809 0.23130 -0.34573 -0.00589 -0.87572 D8 -0.00158 -0.00020 -0.00120 -0.00094 0.22185 D9 0.00337 0.14076 -0.17643 -0.00257 0.24880 D10 -0.00002 -0.00015 -0.00010 -0.00176 0.00192 D11 -0.00735 0.13351 -0.10841 -0.00336 0.00463 D12 -0.00117 0.00622 -0.00214 -0.00018 -0.00450 D13 0.00157 0.00612 -0.01202 -0.00038 0.00113 D7 D8 D9 D10 D11 D7 1.54642 D8 -0.21979 0.26338 D9 0.14133 -0.13925 0.86292 D10 0.00273 0.00327 -0.00069 0.09936 D11 0.25983 0.00576 0.38595 -0.06086 0.59482 D12 -0.01700 -0.00220 0.05067 -0.01705 -0.01912 D13 0.11202 0.00098 0.11770 -0.02146 0.21731 D12 D13 D12 0.13333 D13 -0.02942 0.14916 ANGLE THETA= 138.81620 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 18 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.55827 0.00010 0.00000 0.00038 0.00038 4.55865 B2 2.03277 -0.00001 0.00000 -0.00002 -0.00002 2.03275 B3 2.03106 0.00001 0.00000 0.00000 0.00000 2.03106 B4 2.03400 0.00000 0.00000 -0.00002 -0.00002 2.03398 B5 2.02904 0.00001 0.00000 0.00001 0.00001 2.02905 B6 2.61142 0.00005 0.00000 0.00022 0.00022 2.61164 B7 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 B8 4.62238 -0.00001 0.00000 0.00012 0.00012 4.62250 B9 3.77656 -0.00004 0.00000 -0.00006 -0.00006 3.77650 B10 2.03106 0.00000 0.00000 0.00000 0.00000 2.03106 B11 2.63906 0.00005 0.00000 0.00010 0.00010 2.63916 B12 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 B13 2.61142 0.00008 0.00000 0.00021 0.00021 2.61164 B14 2.03277 -0.00001 0.00000 -0.00002 -0.00002 2.03275 B15 2.02904 0.00001 0.00000 0.00001 0.00001 2.02905 A1 2.60451 -0.00008 0.00000 -0.00027 -0.00027 2.60424 A2 1.63726 -0.00007 0.00000 -0.00021 -0.00021 1.63705 A3 2.58690 -0.00007 0.00000 -0.00023 -0.00023 2.58667 A4 1.63820 -0.00007 0.00000 -0.00021 -0.00021 1.63799 A5 0.52232 -0.00001 0.00000 -0.00004 -0.00004 0.52227 A6 2.06541 0.00000 0.00000 -0.00001 -0.00001 2.06540 A7 2.23020 -0.00005 0.00000 -0.00009 -0.00009 2.23010 A8 1.78415 0.00001 0.00000 -0.00004 -0.00004 1.78411 A9 1.69977 -0.00003 0.00000 -0.00012 -0.00012 1.69965 A10 1.78415 -0.00002 0.00000 -0.00004 -0.00004 1.78411 A11 2.06033 0.00001 0.00000 0.00004 0.00004 2.06037 A12 2.10298 0.00004 0.00000 0.00006 0.00006 2.10304 A13 2.08348 -0.00004 0.00000 -0.00011 -0.00011 2.08336 A14 2.08240 -0.00006 0.00000 -0.00021 -0.00021 2.08219 D1 2.68510 0.00004 0.00000 0.00014 0.00014 2.68524 D2 0.06513 -0.00002 0.00000 -0.00011 -0.00011 0.06502 D3 -0.03215 -0.00001 0.00000 0.00007 0.00007 -0.03208 D4 2.58628 0.00004 0.00000 0.00022 0.00022 2.58650 D5 2.78638 0.00003 0.00000 0.00027 0.00027 2.78665 D6 1.17833 0.00002 0.00000 0.00009 0.00009 1.17843 D7 1.19978 -0.00001 0.00000 0.00007 0.00007 1.19985 D8 1.15866 -0.00002 0.00000 -0.00007 -0.00007 1.15859 D9 -0.95829 -0.00002 0.00000 -0.00001 -0.00001 -0.95830 D10 -1.58760 -0.00003 0.00000 -0.00018 -0.00018 -1.58779 D11 1.19978 0.00001 0.00000 0.00007 0.00007 1.19985 D12 -3.08341 -0.00002 0.00000 -0.00020 -0.00020 -3.08361 D13 0.60860 -0.00006 0.00000 -0.00028 -0.00028 0.60832 Item Value Threshold Pt 1 Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.000376 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in energy=-9.820735D-08 Optimization completed. -- Optimized point # 1 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4123 -DE/DX = 0.0034 ! ! B2 1.0757 -DE/DX = 0.0 ! ! B3 1.0748 -DE/DX = 0.0 ! ! B4 1.0763 -DE/DX = 0.0 ! ! B5 1.0737 -DE/DX = 0.0 ! ! B6 1.382 -DE/DX = -0.0055 ! ! B7 1.0758 -DE/DX = 0.0 ! ! B8 2.4461 -DE/DX = 0.0 ! ! B9 1.9984 -DE/DX = -0.0001 ! ! B10 1.0748 -DE/DX = 0.0 ! ! B11 1.3966 -DE/DX = 0.0027 ! ! B12 1.0758 -DE/DX = 0.0 ! ! B13 1.382 -DE/DX = -0.0022 ! ! B14 1.0757 -DE/DX = 0.0 ! ! B15 1.0737 -DE/DX = 0.0 ! ! A1 149.2118 -DE/DX = -0.0001 ! ! A2 93.7961 -DE/DX = 0.0 ! ! A3 148.2052 -DE/DX = 0.0 ! ! A4 93.85 -DE/DX = -0.0002 ! ! A5 29.9241 -DE/DX = -0.0032 ! ! A6 118.3385 -DE/DX = -0.0001 ! ! A7 127.7756 -DE/DX = -0.0004 ! ! A8 102.222 -DE/DX = 0.0239 ! ! A9 97.3827 -DE/DX = 0.0004 ! ! A10 102.2221 -DE/DX = 0.0237 ! ! A11 118.0504 -DE/DX = 0.0002 ! ! A12 120.4953 -DE/DX = 0.0062 ! ! A13 119.3679 -DE/DX = -0.0001 ! ! A14 119.3006 -DE/DX = 0.0 ! ! D1 153.8527 -DE/DX = 0.0 ! ! D2 3.7253 -DE/DX = 0.0 ! ! D3 -1.8379 -DE/DX = -0.0006 ! ! D4 148.1957 -DE/DX = 0.0002 ! ! D5 159.6633 -DE/DX = 0.0001 ! ! D6 67.5188 -DE/DX = 0.0002 ! ! D7 68.7466 -DE/DX = 0.0114 ! ! D8 66.3821 -DE/DX = 0.0001 ! ! D9 -54.9065 -DE/DX = -0.0012 ! ! D10 -90.9736 -DE/DX = 0.0 ! ! D11 68.7465 -DE/DX = 0.0112 ! ! D12 -176.678 -DE/DX = 0.0 ! ! D13 34.8539 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.13267 NET REACTION COORDINATE UP TO THIS POINT = 0.09563 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.413240( 1) 3 3 H 2 1.075281( 2) 1 149.456( 16) 4 4 H 1 1.075204( 3) 2 93.705( 17) 3 154.531( 30) 0 5 5 H 1 1.076407( 4) 2 147.804( 18) 3 6.137( 31) 0 6 6 H 2 1.073463( 5) 1 93.793( 19) 4 -3.021( 32) 0 7 7 C 2 1.377854( 6) 1 30.029( 20) 4 147.654( 33) 0 8 8 H 7 1.075685( 7) 2 118.429( 21) 1 159.706( 34) 0 9 9 H 1 2.438806( 8) 7 128.038( 22) 2 67.677( 35) 0 10 10 C 1 1.983798( 9) 7 102.455( 23) 2 68.950( 36) 0 11 11 H 10 1.075159( 10) 1 97.978( 24) 7 66.367( 37) 0 12 12 C 10 1.401605( 11) 1 102.456( 25) 7 -54.866( 38) 0 13 13 H 12 1.075687( 12) 10 117.970( 26) 1 -90.843( 39) 0 14 14 C 12 1.377836( 13) 10 120.507( 27) 1 68.949( 40) 0 15 15 H 14 1.075267( 14) 12 119.566( 28) 10 -176.007( 41) 0 16 16 H 14 1.073441( 15) 12 119.519( 29) 10 34.169( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.413240 3 1 0 0.546458 0.000000 3.339314 4 1 0 -0.968686 -0.461393 -0.069478 5 1 0 0.570241 -0.061317 -0.910888 6 1 0 -0.989952 -0.408995 2.484246 7 6 0 0.684568 -0.082559 1.220331 8 1 0 1.740908 0.120525 1.220979 9 1 0 -1.151803 1.928650 -0.949437 10 6 0 -0.593908 1.892568 -0.030228 11 1 0 0.375522 2.352063 -0.101211 12 6 0 -1.293581 2.009207 1.178635 13 1 0 -2.349876 1.805990 1.171814 14 6 0 -0.624025 1.960238 2.381851 15 1 0 -1.181711 1.986400 3.300818 16 1 0 0.364991 2.371252 2.453882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.413240 0.000000 3 H 3.383731 1.075281 0.000000 4 H 1.075204 2.704649 3.758777 0.000000 5 H 1.076407 3.373242 4.250711 1.798980 0.000000 6 H 2.705321 1.073463 1.805263 2.554350 3.752601 7 C 1.401663 1.377854 2.125083 2.130815 2.134389 8 H 2.129807 2.113475 2.434868 3.057091 2.438931 9 H 2.438806 4.044001 4.999717 2.553462 2.631898 10 C 1.983798 3.147234 4.029400 2.383932 2.438948 11 H 2.384001 3.463478 4.171167 3.118242 2.553016 12 C 2.664478 2.689705 3.477239 2.786971 3.482385 13 H 3.186953 3.213201 4.043317 2.930788 4.043707 14 C 3.147245 2.057407 2.475742 3.462961 4.044142 15 H 4.029594 2.475888 2.633218 4.170847 5.000095 16 H 3.431849 2.399522 2.537667 4.021183 4.157065 6 7 8 9 10 6 H 0.000000 7 C 2.123219 0.000000 8 H 3.055132 1.075685 0.000000 9 H 4.157038 3.482114 4.043241 0.000000 10 C 3.431709 2.664494 3.187008 1.075869 0.000000 11 H 4.021511 2.787359 2.931250 1.797634 1.075159 12 C 2.764872 2.879288 3.574498 2.134310 1.401605 13 H 2.911706 3.574469 4.424673 2.439289 2.129748 14 C 2.399511 2.689715 3.213266 3.372985 2.413216 15 H 2.538007 3.477358 4.043380 4.250753 3.383813 16 H 3.092987 2.764953 2.911867 3.752218 2.705444 11 12 13 14 15 11 H 0.000000 12 C 2.131070 0.000000 13 H 3.057218 1.075687 0.000000 14 C 2.705220 1.377836 2.113420 0.000000 15 H 3.759320 2.125253 2.435122 1.075267 0.000000 16 H 2.555187 2.123250 3.055114 1.073441 1.804910 16 16 H 0.000000 Interatomic angles: C1-C2-H3=149.456 C2-C1-H4= 93.7049 C2-C1-H5=147.804 H4-C1-H5=113.4628 C1-C2-H6= 93.7927 H3-C2-H6=114.3114 C1-C2-C7= 30.0289 H3-C2-C7=119.5475 H6-C2-C7=119.5131 C2-C7-H8=118.4289 C2-C1-H9=112.9112 H4-C1-H9= 83.6101 H5-C1-H9= 88.0404 C2-C1-C10= 90.8731 H4-C1-C10= 97.9716 H5-C1-C10=101.5399 H9-C1-C10= 25.6079 C1-C10-H11= 97.9777 C1-C10-C12=102.4564 H11-C10-C12=118.1305 C10-C12-H13=117.9697 C10-C12-C14=120.5066 H13-C12-C14=118.4251 C12-C14-H15=119.5661 C12-C14-H16=119.5194 H15-C14-H16=114.2798 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958832 1.209172 0.254355 2 6 0 -0.995328 -1.203786 0.259593 3 1 0 -1.301119 -2.126342 -0.200420 4 1 0 -0.830593 1.279031 1.319596 5 1 0 -1.301378 2.124368 -0.197011 6 1 0 -0.813563 -1.275258 1.315139 7 6 0 -1.412613 -0.005593 -0.277704 8 1 0 -1.804982 -0.002480 -1.279270 9 1 0 1.300975 2.124415 0.196247 10 6 0 0.958677 1.209298 -0.254183 11 1 0 0.830561 1.279915 -1.319344 12 6 0 1.412596 -0.005417 0.277721 13 1 0 1.804923 -0.002355 1.279307 14 6 0 0.995487 -1.203631 -0.259619 15 1 0 1.301487 -2.126337 0.199922 16 1 0 0.813765 -1.275213 -1.315141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897073 4.0326246 2.4710005 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7461538969 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.620121214 A.U. after 13 cycles Convg = 0.4263D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 29 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.28D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 61.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004163140 0.009510286 -0.001406895 2 6 0.004327283 -0.009412757 -0.001815385 3 1 0.000021474 -0.000052522 0.000233173 4 1 0.000203757 -0.000358292 -0.000214555 5 1 -0.000136124 -0.000117920 -0.000115119 6 1 -0.000025277 0.000410296 0.000046654 7 6 -0.000289256 0.000090831 0.003175327 8 1 0.000117677 0.000004282 0.000093578 9 1 -0.000189746 0.000057517 -0.000404663 10 6 0.004448731 -0.009510836 -0.000924249 11 1 -0.000128854 0.000352608 -0.000088461 12 6 0.000212420 0.000020343 0.003199211 13 1 -0.000121445 0.000004351 0.000086016 14 6 -0.004253857 0.009383834 -0.002097459 15 1 -0.000079481 0.000026471 0.000215643 16 1 0.000055837 -0.000408490 0.000017184 ------------------------------------------------------------------- Cartesian Forces: Max 0.009510836 RMS 0.003107772 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.005350( 1) 3 H 2 0.000212( 2) 1 0.000203( 16) 4 H 1 -0.000016( 3) 2 0.000439( 17) 3 -0.000197( 30) 0 5 H 1 0.000032( 4) 2 0.000336( 18) 3 0.000143( 31) 0 6 H 2 -0.000130( 5) 1 0.000112( 19) 4 -0.000787( 32) 0 7 C 2 -0.009256( 6) 1 -0.005686( 20) 4 0.000151( 33) 0 8 H 7 0.000116( 7) 2 -0.000181( 21) 1 0.000061( 34) 0 9 H 1 0.000293( 8) 7 0.001569( 22) 2 0.000145( 35) 0 10 C 1 -0.000172( 9) 7 0.036751( 23) 2 0.018714( 36) 0 11 H 10 0.000040( 10) 1 0.000761( 24) 7 0.000168( 37) 0 12 C 10 0.004066( 11) 1 0.038717( 25) 7 -0.001964( 38) 0 13 H 12 0.000118( 12) 10 0.000184( 26) 1 -0.000017( 39) 0 14 C 12 -0.004027( 13) 10 0.009944( 27) 1 0.018272( 40) 0 15 H 14 0.000226( 14) 12 0.000087( 28) 10 -0.000041( 41) 0 16 H 14 -0.000104( 15) 12 0.000251( 29) 10 -0.000670( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.038716869 RMS 0.009537973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 2 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.41884 B2 0.00338 0.39454 B3 -0.00058 -0.00003 0.39270 B4 0.00814 0.00018 0.00296 0.39169 B5 0.00098 0.00298 0.00057 -0.00004 0.39698 B6 -0.19518 -0.00063 0.00769 -0.00999 0.00417 B7 -0.00008 0.00112 -0.00034 0.00110 -0.00031 B8 -0.00326 0.00009 0.00040 0.00057 0.00012 B9 0.03761 0.00080 0.00128 0.00100 0.00017 B10 -0.00088 -0.00002 -0.00044 0.00068 0.00001 B11 -0.08768 -0.00031 -0.00069 -0.00064 0.00251 B12 -0.00019 -0.00007 0.00035 -0.00005 0.00031 B13 0.02668 -0.00144 0.00145 -0.00011 -0.00043 B14 0.00002 0.00057 -0.00002 0.00002 0.00068 B15 0.00261 0.00068 0.00001 -0.00003 -0.00039 A1 0.00368 0.00173 0.00017 0.00160 -0.01955 A2 0.00472 -0.00063 -0.00194 -0.02041 0.00167 A3 0.07713 0.00185 -0.01746 0.00263 -0.00004 A4 0.00001 -0.02134 0.00158 -0.00060 -0.00218 A5 0.66138 -0.03472 0.03142 -0.01582 0.02773 A6 -0.00254 -0.00164 -0.00433 0.00132 0.00494 A7 0.00807 -0.00017 0.00252 0.00146 -0.00058 A8 -0.00742 0.00480 -0.00565 -0.00416 0.00792 A9 -0.01816 0.00002 0.00001 0.00006 0.00016 A10 -0.17020 0.00346 -0.00601 0.00138 0.00665 A11 0.00014 0.00024 0.00043 -0.00025 0.00000 A12 -0.07434 0.00188 -0.00073 0.00020 0.00213 A13 -0.00073 -0.00040 -0.00005 -0.00005 -0.00008 A14 -0.00164 -0.00020 -0.00019 0.00004 0.00058 D1 -0.01281 0.00472 0.00530 0.00513 0.00327 D2 -0.01487 -0.00026 -0.00635 -0.00498 0.00092 D3 0.01408 -0.00520 -0.00187 -0.00003 -0.01422 D4 0.02757 0.00050 0.00958 0.00215 0.01268 D5 0.00211 -0.00050 0.00163 -0.00065 0.00058 D6 -0.00448 0.00002 -0.00019 -0.00055 0.00006 D7 -0.02295 0.00159 -0.00388 -0.00228 -0.00323 D8 -0.00132 0.00003 0.00057 -0.00020 -0.00013 D9 -0.05529 -0.00271 -0.00399 0.00090 -0.00222 D10 0.00110 0.00005 -0.00082 -0.00001 -0.00098 D11 -0.13507 -0.00003 -0.00255 -0.00033 0.00436 D12 -0.00146 -0.00024 -0.00028 -0.00019 0.00003 D13 0.00193 -0.00007 0.00020 0.00003 -0.00022 B6 B7 B8 B9 B10 B6 0.57755 B7 0.01294 0.38916 B8 0.00581 0.00012 0.16647 B9 -0.03801 -0.00017 -0.06938 0.19123 B10 0.00229 0.00035 -0.00015 0.00322 0.39280 B11 0.09893 -0.00025 -0.01115 0.04711 0.00437 B12 0.00013 -0.00005 0.00080 -0.00038 -0.00034 B13 -0.08048 0.00005 0.00385 -0.00802 0.00221 B14 -0.00178 -0.00007 -0.00033 0.00140 -0.00003 B15 -0.00245 0.00031 0.00062 -0.00045 0.00057 A1 0.03399 -0.00193 -0.00026 -0.00336 -0.00003 A2 0.02648 0.00486 -0.00113 0.00499 0.00058 A3 -0.08440 -0.00179 0.00001 -0.00711 -0.00004 A4 0.03546 0.00491 -0.00001 0.00583 -0.00012 A5 -0.19286 0.05691 -0.00774 0.02747 0.00017 A6 0.00696 0.00166 0.00049 -0.00098 -0.00009 A7 -0.01896 -0.00067 0.76739 -0.17708 0.01546 A8 0.14970 0.00050 -0.77061 0.49682 -0.02203 A9 0.02682 0.00103 0.00095 0.03326 -0.01301 A10 0.25150 -0.00039 -0.00263 0.34394 -0.00882 A11 0.00042 0.00001 -0.00082 0.00000 0.00470 A12 0.05022 0.00009 -0.00510 0.05582 -0.00406 A13 0.01036 0.00024 0.00056 -0.00451 0.00003 A14 0.00202 -0.00011 0.00020 -0.00576 0.00204 D1 0.01073 0.00016 0.00066 -0.01875 -0.00014 D2 0.02163 -0.00016 -0.00126 0.01159 -0.00002 D3 -0.03954 -0.00231 0.00142 0.03638 0.00028 D4 0.00225 0.00442 0.00135 -0.06001 -0.00016 D5 0.00347 0.00611 -0.00016 -0.00159 0.00090 D6 0.00672 0.00063 -0.03777 0.01555 -0.03747 D7 0.13885 0.00004 0.03147 0.13979 0.03432 D8 0.00047 0.00014 0.00100 -0.00771 -0.00232 D9 0.10453 0.00145 -0.00255 -0.00329 -0.02125 D10 -0.00063 -0.00001 0.00652 -0.00610 -0.00024 D11 0.19771 0.00115 0.00350 0.12519 -0.00293 D12 0.03642 -0.00029 -0.00097 -0.01185 -0.00180 D13 -0.01223 0.00089 0.00084 0.03218 -0.00117 B11 B12 B13 B14 B15 B11 0.47385 B12 0.00604 0.38915 B13 0.08904 0.00666 0.50734 B14 0.00125 0.00112 0.00402 0.39457 B15 0.00225 -0.00031 0.00359 0.00299 0.39703 A1 0.00054 0.00026 0.00583 -0.00038 -0.00009 A2 -0.00093 0.00011 -0.00079 0.00003 -0.00013 A3 0.00090 0.00018 -0.00212 -0.00006 -0.00011 A4 -0.00077 0.00018 -0.00289 -0.00021 0.00048 A5 -0.06928 -0.00074 0.05501 -0.00290 0.00265 A6 0.00026 -0.00001 -0.00139 -0.00024 0.00037 A7 0.06243 0.00334 -0.00777 0.00238 -0.00233 A8 -0.23312 -0.00445 0.13754 0.00101 0.00870 A9 -0.04148 -0.00240 0.01737 0.00000 -0.00178 A10 -0.09312 -0.00151 0.18822 0.00383 0.00701 A11 0.03843 0.00079 -0.03870 0.00135 -0.00443 A12 0.10015 -0.02333 0.09347 0.01140 -0.00839 A13 -0.00123 -0.00192 0.03937 0.00231 -0.01895 A14 -0.00488 0.00536 0.04320 -0.01902 0.00190 D1 0.00557 -0.00041 0.01382 -0.00025 -0.00017 D2 -0.00484 0.00025 0.00549 0.00010 0.00018 D3 0.00667 0.00101 -0.01628 -0.00002 -0.00041 D4 0.00711 -0.00163 -0.01220 0.00025 0.00042 D5 -0.00087 0.00001 -0.00012 0.00002 0.00092 D6 0.05728 -0.00330 0.01898 0.00269 0.00112 D7 -0.18682 0.00492 0.06955 -0.00280 0.00205 D8 0.03494 0.00476 -0.00177 -0.00062 0.00161 D9 -0.02506 -0.00523 0.04185 -0.00054 -0.00342 D10 0.00276 -0.00627 -0.01034 0.00096 -0.00203 D11 -0.03104 0.00731 0.14067 0.00040 0.00140 D12 -0.03477 0.00013 0.00542 0.00750 0.00835 D13 0.01337 -0.00073 -0.01736 -0.00959 -0.01245 A1 A2 A3 A4 A5 A1 0.26612 A2 0.00051 0.26789 A3 0.00565 0.10100 0.26241 A4 0.11209 0.00148 0.00025 0.26834 A5 -0.17421 0.17414 -0.05152 0.12407 3.65868 A6 -0.00397 -0.01863 0.00614 0.01796 -0.28398 A7 0.00070 0.00266 -0.00241 0.00035 0.01634 A8 -0.03215 0.00050 0.02348 0.01192 -0.33686 A9 -0.00005 -0.00056 0.00315 -0.00016 -0.02920 A10 -0.01478 0.01095 -0.00198 0.01617 -0.31485 A11 -0.00054 -0.00048 0.00073 0.00009 -0.00475 A12 -0.00652 -0.00106 -0.00210 -0.00144 -0.14898 A13 0.00164 0.00020 0.00040 0.00011 0.01058 A14 -0.00067 0.00003 0.00032 -0.00051 -0.01069 D1 -0.00892 -0.04100 -0.01232 -0.02863 0.01098 D2 0.00066 0.03972 0.01171 0.00126 -0.00032 D3 0.02659 0.00046 -0.00053 -0.00460 0.01195 D4 -0.01773 0.04425 -0.02243 0.03219 0.08784 D5 0.00423 0.00176 0.00376 -0.00287 0.05878 D6 0.00023 -0.00175 0.00301 0.00025 -0.00184 D7 -0.00307 0.01397 0.02614 0.02160 -0.05867 D8 0.00018 -0.00029 0.00013 -0.00007 -0.00207 D9 0.01375 0.00457 -0.00017 0.00536 0.21077 D10 -0.00007 0.00084 0.00004 0.00101 -0.00164 D11 -0.00282 -0.00052 0.00011 0.00330 -0.02406 D12 0.00008 0.00023 0.00075 0.00291 0.02694 D13 0.00160 -0.00029 -0.00043 -0.00029 0.03164 A6 A7 A8 A9 A10 A6 0.29828 A7 -0.00037 5.72807 A8 0.00387 -5.71479 6.71167 A9 -0.00127 -0.03784 -0.00526 0.20040 A10 0.00019 -0.04838 0.51558 -0.00107 0.92293 A11 0.00037 -0.00629 0.00414 -0.00773 -0.01083 A12 -0.00313 0.05628 -0.08622 -0.00720 0.16000 A13 0.00060 0.00802 -0.02826 -0.00004 -0.04515 A14 -0.00074 -0.00388 -0.03337 -0.00133 -0.03176 D1 0.00352 -0.00414 -0.03581 0.00279 -0.03674 D2 -0.00243 0.00555 -0.05570 -0.00436 -0.00953 D3 -0.00537 -0.00473 0.15808 0.00467 0.19180 D4 -0.01364 -0.00342 -0.00424 -0.01936 -0.11252 D5 -0.02660 0.00015 -0.00602 0.00013 -0.00445 D6 -0.00073 -0.15547 0.15698 0.07299 -0.10063 D7 0.00237 0.17303 0.11758 -0.07492 0.29839 D8 0.00010 -0.10772 0.12277 -0.00531 -0.03621 D9 0.00388 0.14333 -0.17950 0.05278 -0.03582 D10 -0.00029 -0.02145 0.02559 -0.02275 0.00108 D11 0.00220 -0.01070 0.23762 -0.02999 0.28139 D12 0.00076 0.00405 -0.07957 -0.00107 -0.15322 D13 0.00073 -0.00389 0.16482 0.00704 0.13606 A11 A12 A13 A14 D1 A11 0.29800 A12 0.14124 0.59311 A13 0.00579 0.00464 0.26345 A14 -0.02192 -0.01748 0.09665 0.26468 D1 -0.00010 -0.00676 0.00029 0.00121 0.09854 D2 -0.00039 -0.00228 -0.00036 -0.00056 -0.05360 D3 -0.00101 -0.01779 0.00242 -0.00198 -0.01029 D4 -0.00013 0.03369 -0.00245 0.00225 -0.07278 D5 0.00031 -0.00219 -0.00011 -0.00084 0.01882 D6 -0.00792 0.04375 0.00958 0.00184 0.00124 D7 0.00558 -0.20596 -0.01372 -0.03459 0.03038 D8 0.01784 -0.00168 0.00033 0.00124 0.00166 D9 -0.02781 -0.15683 0.02275 -0.03290 0.02511 D10 0.02745 0.03254 -0.00425 0.00488 -0.00003 D11 -0.03130 -0.03575 -0.00041 -0.04610 -0.00524 D12 0.00510 -0.09174 -0.01963 -0.04649 -0.00109 D13 0.00933 0.00663 0.04768 0.01456 0.00175 D2 D3 D4 D5 D6 D2 0.05255 D3 0.00118 0.18985 D4 0.03760 -0.18768 0.45236 D5 -0.00790 0.02955 -0.06739 0.09854 D6 -0.00135 0.00153 -0.00234 0.00014 0.85430 D7 -0.04987 0.22644 -0.34714 -0.00630 -0.86185 D8 -0.00155 -0.00021 -0.00117 -0.00092 0.22041 D9 0.00341 0.13384 -0.16765 -0.00252 0.24628 D10 0.00002 -0.00017 -0.00008 -0.00176 0.00154 D11 -0.00724 0.12974 -0.10525 -0.00367 0.00419 D12 -0.00114 0.00588 -0.00212 -0.00022 -0.00465 D13 0.00161 0.00535 -0.01095 -0.00034 0.00105 D7 D8 D9 D10 D11 D7 1.52605 D8 -0.21830 0.26253 D9 0.12402 -0.13872 0.81576 D10 0.00344 0.00331 -0.00093 0.09947 D11 0.25646 0.00605 0.36579 -0.06259 0.58140 D12 -0.01680 -0.00223 0.04785 -0.01801 -0.01676 D13 0.10895 0.00091 0.11206 -0.02268 0.21478 D12 D13 D12 0.13081 D13 -0.02750 0.14712 ANGLE THETA= 138.57470 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 32 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.56036 -0.00013 0.00000 -0.00049 -0.00049 4.55988 B2 2.03199 0.00018 0.00000 0.00037 0.00037 2.03235 B3 2.03184 -0.00005 0.00000 -0.00007 -0.00007 2.03177 B4 2.03411 0.00013 0.00000 0.00028 0.00028 2.03439 B5 2.02855 -0.00006 0.00000 -0.00009 -0.00009 2.02847 B6 2.60377 -0.00018 0.00000 -0.00039 -0.00039 2.60338 B7 2.03275 0.00014 0.00000 0.00027 0.00027 2.03302 B8 4.60867 0.00031 0.00000 0.00045 0.00045 4.60913 B9 3.74883 0.00000 0.00000 0.00003 0.00003 3.74886 B10 2.03176 0.00000 0.00000 0.00001 0.00001 2.03177 B11 2.64865 -0.00012 0.00000 -0.00016 -0.00016 2.64849 B12 2.03275 0.00014 0.00000 0.00027 0.00027 2.03302 B13 2.60373 -0.00020 0.00000 -0.00036 -0.00036 2.60338 B14 2.03196 0.00020 0.00000 0.00039 0.00039 2.03235 B15 2.02851 -0.00003 0.00000 -0.00005 -0.00005 2.02846 A1 2.60850 0.00020 0.00000 0.00046 0.00046 2.60896 A2 1.63546 0.00022 0.00000 0.00056 0.00056 1.63602 A3 2.57967 0.00019 0.00000 0.00043 0.00043 2.58010 A4 1.63699 0.00024 0.00000 0.00060 0.00060 1.63759 A5 0.52410 -0.00007 0.00000 0.00000 0.00000 0.52410 A6 2.06697 0.00001 0.00000 0.00003 0.00003 2.06701 A7 2.23468 0.00049 0.00000 0.00027 0.00027 2.23495 A8 1.78818 -0.00017 0.00000 0.00002 0.00002 1.78820 A9 1.71003 0.00003 0.00000 0.00004 0.00004 1.71007 A10 1.78820 0.00006 0.00000 0.00001 0.00001 1.78821 A11 2.05896 -0.00003 0.00000 -0.00011 -0.00011 2.05885 A12 2.10324 -0.00004 0.00000 -0.00001 -0.00001 2.10323 A13 2.08682 0.00013 0.00000 0.00028 0.00028 2.08710 A14 2.08601 0.00016 0.00000 0.00041 0.00041 2.08641 D1 2.69708 -0.00010 0.00000 -0.00034 -0.00034 2.69674 D2 0.10712 0.00003 0.00000 -0.00007 -0.00007 0.10705 D3 -0.05273 0.00003 0.00000 0.00001 0.00001 -0.05272 D4 2.57706 -0.00005 0.00000 -0.00020 -0.00020 2.57685 D5 2.78739 -0.00002 0.00000 -0.00017 -0.00017 2.78722 D6 1.18119 -0.00003 0.00000 -0.00011 -0.00011 1.18108 D7 1.20341 0.00004 0.00000 -0.00007 -0.00007 1.20334 D8 1.15833 0.00006 0.00000 0.00016 0.00016 1.15848 D9 -0.95759 -0.00003 0.00000 0.00004 0.00004 -0.95755 D10 -1.58551 0.00002 0.00000 0.00003 0.00003 -1.58547 D11 1.20339 0.00004 0.00000 -0.00005 -0.00005 1.20333 D12 -3.07190 -0.00002 0.00000 0.00001 0.00001 -3.07189 D13 0.59635 0.00010 0.00000 0.00032 0.00032 0.59667 Item Value Threshold Pt 2 Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.000600 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in energy=-7.022580D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.412983( 1) 3 3 H 2 1.075476( 2) 1 149.482( 16) 4 4 H 1 1.075167( 3) 2 93.737( 17) 3 154.512( 30) 0 5 5 H 1 1.076554( 4) 2 147.829( 18) 3 6.133( 31) 0 6 6 H 2 1.073418( 5) 1 93.827( 19) 4 -3.021( 32) 0 7 7 C 2 1.377650( 6) 1 30.029( 20) 4 147.643( 33) 0 8 8 H 7 1.075828( 7) 2 118.431( 21) 1 159.696( 34) 0 9 9 H 1 2.439045( 8) 7 128.053( 22) 2 67.671( 35) 0 10 10 C 1 1.983812( 9) 7 102.457( 23) 2 68.946( 36) 0 11 11 H 10 1.075165( 10) 1 97.980( 24) 7 66.376( 37) 0 12 12 C 10 1.401522( 11) 1 102.457( 25) 7 -54.864( 38) 0 13 13 H 12 1.075828( 12) 10 117.964( 26) 1 -90.841( 39) 0 14 14 C 12 1.377647( 13) 10 120.506( 27) 1 68.946( 40) 0 15 15 H 14 1.075475( 14) 12 119.582( 28) 10 -176.006( 41) 0 16 16 H 14 1.073416( 15) 12 119.543( 29) 10 34.187( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.412983 3 1 0 0.546132 0.000000 3.339476 4 1 0 -0.968461 -0.461690 -0.070075 5 1 0 0.569931 -0.061243 -0.911260 6 1 0 -0.989728 -0.409306 2.484628 7 6 0 0.684473 -0.082453 1.220248 8 1 0 1.740897 0.120954 1.220829 9 1 0 -1.152487 1.928261 -0.950011 10 6 0 -0.594306 1.892457 -0.030241 11 1 0 0.375007 2.352192 -0.101339 12 6 0 -1.293977 2.008960 1.178540 13 1 0 -2.350358 1.805449 1.171600 14 6 0 -0.624516 1.960084 2.381596 15 1 0 -1.182067 1.986122 3.300892 16 1 0 0.364313 2.371396 2.454137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.412983 0.000000 3 H 3.383838 1.075476 0.000000 4 H 1.075167 2.704931 3.759280 0.000000 5 H 1.076554 3.373302 4.251244 1.798500 0.000000 6 H 2.705637 1.073418 1.804760 2.555328 3.753098 7 C 1.401538 1.377650 2.125338 2.130950 2.134689 8 H 2.129736 2.113430 2.435315 3.057209 2.439295 9 H 2.439045 4.044274 5.000320 2.553433 2.631797 10 C 1.983812 3.147052 4.029514 2.384028 2.438973 11 H 2.384053 3.463417 4.171487 3.118304 2.553163 12 C 2.664442 2.689637 3.477293 2.787312 3.482407 13 H 3.186923 3.213233 4.043388 2.931095 4.043630 14 C 3.147054 2.057409 2.475859 3.463232 4.044177 15 H 4.029621 2.475953 2.633028 4.171429 5.000343 16 H 3.432059 2.399570 2.537795 4.021729 4.157633 6 7 8 9 10 6 H 0.000000 7 C 2.123309 0.000000 8 H 3.055270 1.075828 0.000000 9 H 4.157819 3.482445 4.043585 0.000000 10 C 3.432061 2.664446 3.186938 1.076488 0.000000 11 H 4.021891 2.787447 2.931247 1.798110 1.075165 12 C 2.765221 2.879238 3.574467 2.134774 1.401522 13 H 2.912130 3.574457 4.424739 2.439511 2.129721 14 C 2.399584 2.689635 3.213247 3.373332 2.412974 15 H 2.537982 3.477362 4.043418 4.251399 3.383885 16 H 3.093002 2.765205 2.912133 3.753036 2.705636 11 12 13 14 15 11 H 0.000000 12 C 2.131058 0.000000 13 H 3.057273 1.075828 0.000000 14 C 2.705136 1.377647 2.113418 0.000000 15 H 3.759477 2.125423 2.435453 1.075475 0.000000 16 H 2.555571 2.123307 3.055264 1.073416 1.804639 16 16 H 0.000000 Interatomic angles: C1-C2-H3=149.4823 C2-C1-H4= 93.7369 C2-C1-H5=147.8288 H4-C1-H5=113.4073 C1-C2-H6= 93.827 H3-C2-H6=114.2497 C1-C2-C7= 30.0287 H3-C2-C7=119.5737 H6-C2-C7=119.5425 C2-C7-H8=118.4308 C2-C1-H9=112.9235 H4-C1-H9= 83.597 H5-C1-H9= 88.0188 C2-C1-C10= 90.8734 H4-C1-C10= 97.9783 H5-C1-C10=101.5348 H9-C1-C10= 25.6219 C1-C10-H11= 97.9801 C1-C10-C12=102.457 H11-C10-C12=118.1358 C10-C12-H13=117.9636 C10-C12-C14=120.5061 H13-C12-C14=118.4299 C12-C14-H15=119.582 C12-C14-H16=119.5427 H15-C14-H16=114.238 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958679 1.209198 0.254270 2 6 0 -0.995522 -1.203499 0.259531 3 1 0 -1.301361 -2.126434 -0.200145 4 1 0 -0.830604 1.279648 1.319454 5 1 0 -1.300937 2.124809 -0.196821 6 1 0 -0.813973 -1.275623 1.315023 7 6 0 -1.412588 -0.005425 -0.277677 8 1 0 -1.804905 -0.002199 -1.279418 9 1 0 1.301297 2.124685 0.196542 10 6 0 0.958860 1.209052 -0.254211 11 1 0 0.830833 1.279791 -1.319380 12 6 0 1.412580 -0.005641 0.277693 13 1 0 1.804884 -0.002507 1.279439 14 6 0 0.995333 -1.203641 -0.259535 15 1 0 1.301098 -2.126713 0.199912 16 1 0 0.813759 -1.275719 -1.315025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900300 4.0326751 2.4710680 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7484219028 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.620122449 A.U. after 8 cycles Convg = 0.7173D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 29 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.63D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 61.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004192724 0.009499028 -0.001696897 2 6 0.004301257 -0.009440027 -0.001421181 3 1 0.000033121 -0.000019362 0.000074119 4 1 0.000152020 -0.000355336 -0.000129613 5 1 -0.000111784 -0.000086452 0.000014223 6 1 -0.000085470 0.000412287 -0.000046976 7 6 -0.000049775 0.000101445 0.003100475 8 1 0.000017002 -0.000018349 0.000102851 9 1 0.000040496 0.000058874 -0.000009058 10 6 0.004270680 -0.009520484 -0.001391572 11 1 -0.000133736 0.000348170 -0.000090400 12 6 -0.000001643 -0.000006311 0.003108762 13 1 -0.000019674 0.000024772 0.000099843 14 6 -0.004258412 0.009409623 -0.001730351 15 1 -0.000053682 0.000006039 0.000063122 16 1 0.000092325 -0.000413917 -0.000047345 ------------------------------------------------------------------- Cartesian Forces: Max 0.009520484 RMS 0.003098505 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.005430( 1) 3 H 2 0.000081( 2) 1 0.000019( 16) 4 H 1 0.000024( 3) 2 0.000261( 17) 3 -0.000126( 30) 0 5 H 1 -0.000066( 4) 2 0.000160( 18) 3 0.000106( 31) 0 6 H 2 -0.000082( 5) 1 -0.000084( 19) 4 -0.000837( 32) 0 7 C 2 -0.009136( 6) 1 -0.005450( 20) 4 0.000180( 33) 0 8 H 7 0.000013( 7) 2 -0.000198( 21) 1 0.000069( 34) 0 9 H 1 0.000031( 8) 7 -0.000161( 22) 2 0.000199( 35) 0 10 C 1 -0.000114( 9) 7 0.038487( 23) 2 0.018622( 36) 0 11 H 10 0.000034( 10) 1 0.000757( 24) 7 0.000173( 37) 0 12 C 10 0.004156( 11) 1 0.038733( 25) 7 -0.001999( 38) 0 13 H 12 0.000014( 12) 10 0.000210( 26) 1 -0.000014( 39) 0 14 C 12 -0.003867( 13) 10 0.009992( 27) 1 0.018274( 40) 0 15 H 14 0.000082( 14) 12 -0.000027( 28) 10 -0.000006( 41) 0 16 H 14 -0.000077( 15) 12 0.000131( 29) 10 -0.000732( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.038733409 RMS 0.009689442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 2 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.41909 B2 0.00338 0.39408 B3 -0.00058 -0.00003 0.39278 B4 0.00814 0.00018 0.00298 0.39135 B5 0.00097 0.00301 0.00057 -0.00004 0.39708 B6 -0.19531 -0.00063 0.00768 -0.00999 0.00417 B7 -0.00008 0.00112 -0.00034 0.00110 -0.00031 B8 -0.00325 0.00009 0.00040 0.00057 0.00012 B9 0.03761 0.00080 0.00128 0.00100 0.00017 B10 -0.00088 -0.00002 -0.00044 0.00068 0.00001 B11 -0.08768 -0.00031 -0.00069 -0.00064 0.00250 B12 -0.00019 -0.00007 0.00035 -0.00005 0.00031 B13 0.02669 -0.00143 0.00144 -0.00011 -0.00043 B14 0.00002 0.00058 -0.00002 0.00002 0.00068 B15 0.00261 0.00068 0.00001 -0.00003 -0.00039 A1 0.00366 0.00170 0.00017 0.00160 -0.01957 A2 0.00470 -0.00063 -0.00197 -0.02045 0.00167 A3 0.07709 0.00185 -0.01748 0.00259 -0.00004 A4 0.00001 -0.02138 0.00158 -0.00060 -0.00221 A5 0.66190 -0.03472 0.03140 -0.01583 0.02772 A6 -0.00255 -0.00164 -0.00433 0.00132 0.00494 A7 0.00806 -0.00017 0.00253 0.00147 -0.00058 A8 -0.00737 0.00479 -0.00565 -0.00417 0.00791 A9 -0.01816 0.00002 0.00001 0.00006 0.00016 A10 -0.17018 0.00345 -0.00600 0.00138 0.00664 A11 0.00014 0.00024 0.00043 -0.00025 0.00000 A12 -0.07435 0.00187 -0.00073 0.00020 0.00213 A13 -0.00073 -0.00040 -0.00005 -0.00005 -0.00008 A14 -0.00164 -0.00020 -0.00019 0.00004 0.00058 D1 -0.01280 0.00472 0.00531 0.00514 0.00328 D2 -0.01486 -0.00026 -0.00636 -0.00499 0.00092 D3 0.01408 -0.00520 -0.00187 -0.00003 -0.01422 D4 0.02756 0.00050 0.00957 0.00215 0.01268 D5 0.00211 -0.00050 0.00163 -0.00065 0.00058 D6 -0.00447 0.00002 -0.00019 -0.00055 0.00006 D7 -0.02292 0.00159 -0.00387 -0.00229 -0.00323 D8 -0.00132 0.00003 0.00057 -0.00020 -0.00013 D9 -0.05527 -0.00270 -0.00399 0.00090 -0.00222 D10 0.00109 0.00005 -0.00082 -0.00001 -0.00098 D11 -0.13504 -0.00004 -0.00254 -0.00033 0.00435 D12 -0.00146 -0.00025 -0.00028 -0.00019 0.00003 D13 0.00194 -0.00007 0.00020 0.00003 -0.00022 B6 B7 B8 B9 B10 B6 0.57818 B7 0.01295 0.38883 B8 0.00581 0.00012 0.16610 B9 -0.03802 -0.00017 -0.06932 0.19133 B10 0.00228 0.00035 -0.00015 0.00321 0.39279 B11 0.09894 -0.00025 -0.01114 0.04710 0.00437 B12 0.00013 -0.00005 0.00080 -0.00039 -0.00034 B13 -0.08049 0.00005 0.00385 -0.00802 0.00221 B14 -0.00178 -0.00007 -0.00033 0.00140 -0.00003 B15 -0.00245 0.00031 0.00062 -0.00044 0.00057 A1 0.03398 -0.00193 -0.00026 -0.00335 -0.00003 A2 0.02647 0.00486 -0.00114 0.00499 0.00058 A3 -0.08437 -0.00179 0.00001 -0.00711 -0.00004 A4 0.03543 0.00490 -0.00001 0.00582 -0.00012 A5 -0.19334 0.05694 -0.00773 0.02744 0.00017 A6 0.00697 0.00166 0.00049 -0.00098 -0.00009 A7 -0.01895 -0.00067 0.76432 -0.17532 0.01546 A8 0.14958 0.00050 -0.76754 0.49505 -0.02204 A9 0.02682 0.00103 0.00094 0.03326 -0.01300 A10 0.25143 -0.00039 -0.00264 0.34394 -0.00882 A11 0.00042 0.00001 -0.00082 0.00000 0.00470 A12 0.05022 0.00009 -0.00509 0.05583 -0.00406 A13 0.01036 0.00024 0.00056 -0.00451 0.00003 A14 0.00202 -0.00011 0.00020 -0.00576 0.00204 D1 0.01072 0.00017 0.00066 -0.01873 -0.00014 D2 0.02162 -0.00016 -0.00126 0.01158 -0.00002 D3 -0.03954 -0.00231 0.00142 0.03636 0.00028 D4 0.00228 0.00442 0.00135 -0.05998 -0.00016 D5 0.00347 0.00611 -0.00016 -0.00158 0.00090 D6 0.00671 0.00063 -0.03768 0.01548 -0.03740 D7 0.13878 0.00004 0.03138 0.13979 0.03426 D8 0.00047 0.00014 0.00098 -0.00770 -0.00229 D9 0.10450 0.00145 -0.00253 -0.00334 -0.02125 D10 -0.00063 -0.00001 0.00652 -0.00610 -0.00024 D11 0.19764 0.00114 0.00350 0.12516 -0.00293 D12 0.03641 -0.00029 -0.00097 -0.01185 -0.00180 D13 -0.01223 0.00089 0.00084 0.03216 -0.00117 B11 B12 B13 B14 B15 B11 0.47408 B12 0.00605 0.38883 B13 0.08905 0.00667 0.50788 B14 0.00125 0.00112 0.00402 0.39408 B15 0.00224 -0.00031 0.00359 0.00301 0.39709 A1 0.00054 0.00026 0.00584 -0.00038 -0.00009 A2 -0.00093 0.00011 -0.00079 0.00003 -0.00013 A3 0.00091 0.00018 -0.00212 -0.00006 -0.00011 A4 -0.00077 0.00018 -0.00289 -0.00022 0.00048 A5 -0.06926 -0.00074 0.05500 -0.00289 0.00265 A6 0.00026 -0.00001 -0.00139 -0.00024 0.00037 A7 0.06242 0.00334 -0.00776 0.00238 -0.00233 A8 -0.23308 -0.00446 0.13750 0.00100 0.00869 A9 -0.04149 -0.00240 0.01737 0.00000 -0.00178 A10 -0.09306 -0.00151 0.18818 0.00382 0.00700 A11 0.03844 0.00079 -0.03870 0.00135 -0.00443 A12 0.10019 -0.02334 0.09348 0.01139 -0.00839 A13 -0.00123 -0.00192 0.03935 0.00229 -0.01896 A14 -0.00488 0.00536 0.04319 -0.01905 0.00189 D1 0.00557 -0.00041 0.01380 -0.00025 -0.00017 D2 -0.00483 0.00025 0.00549 0.00010 0.00018 D3 0.00667 0.00101 -0.01628 -0.00002 -0.00041 D4 0.00711 -0.00162 -0.01218 0.00025 0.00042 D5 -0.00087 0.00001 -0.00012 0.00002 0.00092 D6 0.05721 -0.00331 0.01896 0.00269 0.00112 D7 -0.18672 0.00492 0.06953 -0.00280 0.00205 D8 0.03493 0.00476 -0.00177 -0.00062 0.00161 D9 -0.02506 -0.00524 0.04184 -0.00053 -0.00342 D10 0.00277 -0.00627 -0.01034 0.00096 -0.00203 D11 -0.03100 0.00731 0.14064 0.00040 0.00140 D12 -0.03477 0.00013 0.00542 0.00751 0.00835 D13 0.01336 -0.00073 -0.01736 -0.00960 -0.01245 A1 A2 A3 A4 A5 A1 0.26617 A2 0.00051 0.26794 A3 0.00565 0.10111 0.26244 A4 0.11222 0.00147 0.00025 0.26840 A5 -0.17411 0.17402 -0.05155 0.12399 3.65905 A6 -0.00397 -0.01862 0.00615 0.01795 -0.28403 A7 0.00070 0.00266 -0.00241 0.00035 0.01631 A8 -0.03216 0.00048 0.02349 0.01192 -0.33685 A9 -0.00006 -0.00056 0.00316 -0.00016 -0.02920 A10 -0.01478 0.01094 -0.00197 0.01616 -0.31484 A11 -0.00054 -0.00048 0.00073 0.00009 -0.00475 A12 -0.00652 -0.00106 -0.00210 -0.00144 -0.14893 A13 0.00164 0.00020 0.00040 0.00011 0.01058 A14 -0.00067 0.00003 0.00032 -0.00050 -0.01070 D1 -0.00888 -0.04101 -0.01227 -0.02864 0.01097 D2 0.00066 0.03973 0.01166 0.00125 -0.00031 D3 0.02659 0.00046 -0.00053 -0.00459 0.01194 D4 -0.01777 0.04426 -0.02248 0.03219 0.08784 D5 0.00424 0.00176 0.00377 -0.00287 0.05880 D6 0.00022 -0.00175 0.00301 0.00025 -0.00184 D7 -0.00306 0.01395 0.02617 0.02158 -0.05868 D8 0.00018 -0.00029 0.00013 -0.00007 -0.00207 D9 0.01377 0.00457 -0.00017 0.00535 0.21071 D10 -0.00007 0.00084 0.00004 0.00101 -0.00163 D11 -0.00281 -0.00052 0.00012 0.00329 -0.02407 D12 0.00008 0.00023 0.00075 0.00291 0.02693 D13 0.00161 -0.00029 -0.00043 -0.00029 0.03162 A6 A7 A8 A9 A10 A6 0.29831 A7 -0.00037 5.70922 A8 0.00387 -5.69596 6.69297 A9 -0.00127 -0.03781 -0.00529 0.20038 A10 0.00019 -0.04838 0.51568 -0.00105 0.92306 A11 0.00037 -0.00628 0.00413 -0.00773 -0.01083 A12 -0.00313 0.05628 -0.08613 -0.00720 0.16013 A13 0.00060 0.00802 -0.02825 -0.00004 -0.04515 A14 -0.00074 -0.00388 -0.03339 -0.00133 -0.03176 D1 0.00352 -0.00413 -0.03575 0.00279 -0.03669 D2 -0.00243 0.00554 -0.05565 -0.00436 -0.00952 D3 -0.00537 -0.00472 0.15800 0.00467 0.19171 D4 -0.01365 -0.00341 -0.00425 -0.01936 -0.11246 D5 -0.02661 0.00015 -0.00602 0.00013 -0.00444 D6 -0.00073 -0.15485 0.15644 0.07292 -0.10052 D7 0.00237 0.17238 0.11815 -0.07484 0.29822 D8 0.00010 -0.10773 0.12277 -0.00533 -0.03622 D9 0.00388 0.14334 -0.17959 0.05278 -0.03593 D10 -0.00029 -0.02143 0.02557 -0.02275 0.00108 D11 0.00220 -0.01070 0.23760 -0.02999 0.28143 D12 0.00076 0.00405 -0.07953 -0.00107 -0.15318 D13 0.00073 -0.00389 0.16472 0.00704 0.13597 A11 A12 A13 A14 D1 A11 0.29802 A12 0.14123 0.59315 A13 0.00579 0.00462 0.26349 A14 -0.02191 -0.01747 0.09673 0.26471 D1 -0.00010 -0.00676 0.00029 0.00120 0.09859 D2 -0.00039 -0.00228 -0.00036 -0.00056 -0.05363 D3 -0.00101 -0.01778 0.00242 -0.00199 -0.01032 D4 -0.00013 0.03367 -0.00245 0.00225 -0.07277 D5 0.00031 -0.00219 -0.00011 -0.00084 0.01882 D6 -0.00789 0.04370 0.00956 0.00184 0.00124 D7 0.00555 -0.20582 -0.01370 -0.03460 0.03039 D8 0.01783 -0.00168 0.00033 0.00124 0.00165 D9 -0.02779 -0.15675 0.02275 -0.03292 0.02509 D10 0.02746 0.03254 -0.00426 0.00489 -0.00003 D11 -0.03130 -0.03563 -0.00039 -0.04613 -0.00522 D12 0.00511 -0.09173 -0.01962 -0.04649 -0.00109 D13 0.00934 0.00663 0.04770 0.01454 0.00174 D2 D3 D4 D5 D6 D2 0.05258 D3 0.00118 0.18987 D4 0.03760 -0.18767 0.45232 D5 -0.00790 0.02956 -0.06740 0.09857 D6 -0.00135 0.00153 -0.00234 0.00014 0.85607 D7 -0.04984 0.22634 -0.34703 -0.00630 -0.86360 D8 -0.00155 -0.00021 -0.00117 -0.00092 0.22022 D9 0.00341 0.13380 -0.16759 -0.00252 0.24608 D10 0.00002 -0.00017 -0.00008 -0.00176 0.00155 D11 -0.00723 0.12969 -0.10523 -0.00367 0.00420 D12 -0.00113 0.00587 -0.00211 -0.00022 -0.00465 D13 0.00161 0.00534 -0.01094 -0.00034 0.00105 D7 D8 D9 D10 D11 D7 1.52756 D8 -0.21812 0.26249 D9 0.12403 -0.13871 0.81552 D10 0.00343 0.00331 -0.00092 0.09948 D11 0.25638 0.00605 0.36562 -0.06260 0.58129 D12 -0.01679 -0.00223 0.04784 -0.01802 -0.01673 D13 0.10888 0.00091 0.11200 -0.02268 0.21467 D12 D13 D12 0.13085 D13 -0.02754 0.14712 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 138.81890 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 32 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.55988 0.00000 0.00000 0.00000 0.00000 4.55988 B2 2.03235 0.00000 0.00000 0.00000 0.00000 2.03235 B3 2.03177 0.00000 0.00000 0.00000 0.00000 2.03177 B4 2.03439 0.00000 0.00000 0.00000 0.00000 2.03439 B5 2.02847 0.00000 0.00000 0.00000 0.00000 2.02847 B6 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 B7 2.03302 0.00000 0.00000 0.00000 0.00000 2.03302 B8 4.60913 0.00000 0.00000 0.00000 0.00000 4.60912 B9 3.74886 0.00000 -0.00001 0.00000 -0.00001 3.74885 B10 2.03177 0.00000 0.00000 0.00000 0.00000 2.03177 B11 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 B12 2.03302 0.00000 0.00000 0.00000 0.00000 2.03302 B13 2.60338 0.00000 0.00000 0.00000 0.00000 2.60337 B14 2.03235 0.00000 0.00000 0.00000 0.00000 2.03235 B15 2.02846 0.00000 0.00000 0.00000 0.00000 2.02846 A1 2.60896 0.00000 0.00000 0.00000 0.00000 2.60896 A2 1.63602 0.00000 0.00000 0.00000 0.00000 1.63602 A3 2.58010 0.00000 0.00000 0.00000 0.00000 2.58010 A4 1.63759 0.00000 0.00000 0.00000 0.00000 1.63759 A5 0.52410 0.00000 0.00000 0.00000 0.00000 0.52410 A6 2.06701 0.00000 0.00000 0.00000 0.00000 2.06701 A7 2.23495 0.00000 0.00000 0.00000 0.00000 2.23495 A8 1.78820 0.00000 0.00000 0.00000 0.00000 1.78820 A9 1.71007 0.00000 0.00000 0.00000 0.00000 1.71008 A10 1.78821 0.00000 0.00000 0.00000 0.00000 1.78821 A11 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 A12 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A13 2.08710 0.00000 0.00000 0.00000 0.00000 2.08710 A14 2.08641 0.00000 0.00000 0.00000 0.00000 2.08642 D1 2.69674 0.00000 0.00000 0.00000 0.00001 2.69675 D2 0.10705 0.00000 0.00002 0.00001 0.00003 0.10707 D3 -0.05272 0.00000 -0.00001 0.00000 -0.00001 -0.05273 D4 2.57685 0.00000 0.00000 0.00000 0.00000 2.57685 D5 2.78722 0.00000 0.00000 0.00000 0.00000 2.78722 D6 1.18108 0.00000 0.00000 0.00000 0.00000 1.18108 D7 1.20334 0.00000 0.00000 0.00000 0.00000 1.20334 D8 1.15848 0.00000 0.00000 0.00000 0.00000 1.15848 D9 -0.95755 0.00000 0.00000 0.00000 0.00000 -0.95755 D10 -1.58547 0.00000 0.00000 0.00000 0.00000 -1.58547 D11 1.20333 0.00000 0.00000 0.00000 0.00000 1.20333 D12 -3.07189 0.00000 0.00000 0.00000 0.00000 -3.07189 D13 0.59667 0.00000 0.00000 0.00000 -0.00001 0.59667 Item Value Threshold Pt 2 Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in energy= 1.171096D-11 Optimization completed. -- Optimized point # 2 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.413 -DE/DX = 0.0054 ! ! B2 1.0755 -DE/DX = 0.0001 ! ! B3 1.0752 -DE/DX = 0.0 ! ! B4 1.0766 -DE/DX = -0.0001 ! ! B5 1.0734 -DE/DX = -0.0001 ! ! B6 1.3776 -DE/DX = -0.0091 ! ! B7 1.0758 -DE/DX = 0.0 ! ! B8 2.439 -DE/DX = 0.0 ! ! B9 1.9838 -DE/DX = -0.0001 ! ! B10 1.0752 -DE/DX = 0.0 ! ! B11 1.4015 -DE/DX = 0.0042 ! ! B12 1.0758 -DE/DX = 0.0 ! ! B13 1.3776 -DE/DX = -0.0039 ! ! B14 1.0755 -DE/DX = 0.0001 ! ! B15 1.0734 -DE/DX = -0.0001 ! ! A1 149.4824 -DE/DX = 0.0 ! ! A2 93.7369 -DE/DX = 0.0003 ! ! A3 147.8286 -DE/DX = 0.0002 ! ! A4 93.827 -DE/DX = -0.0001 ! ! A5 30.0287 -DE/DX = -0.0055 ! ! A6 118.4309 -DE/DX = -0.0002 ! ! A7 128.0533 -DE/DX = -0.0002 ! ! A8 102.4566 -DE/DX = 0.0385 ! ! A9 97.9803 -DE/DX = 0.0008 ! ! A10 102.457 -DE/DX = 0.0387 ! ! A11 117.9636 -DE/DX = 0.0002 ! ! A12 120.5061 -DE/DX = 0.01 ! ! A13 119.5821 -DE/DX = 0.0 ! ! A14 119.5429 -DE/DX = 0.0001 ! ! D1 154.5122 -DE/DX = -0.0001 ! ! D2 6.1348 -DE/DX = 0.0001 ! ! D3 -3.0211 -DE/DX = -0.0008 ! ! D4 147.6426 -DE/DX = 0.0002 ! ! D5 159.6959 -DE/DX = 0.0001 ! ! D6 67.6712 -DE/DX = 0.0002 ! ! D7 68.9463 -DE/DX = 0.0186 ! ! D8 66.3762 -DE/DX = 0.0002 ! ! D9 -54.8637 -DE/DX = -0.002 ! ! D10 -90.8409 -DE/DX = 0.0 ! ! D11 68.946 -DE/DX = 0.0183 ! ! D12 -176.0061 -DE/DX = 0.0 ! ! D13 34.1865 -DE/DX = -0.0007 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.64791 NET REACTION COORDINATE UP TO THIS POINT = 0.19560 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.413178( 1) 3 3 H 2 1.075476( 2) 1 149.795( 16) 4 4 H 1 1.075505( 3) 2 93.722( 17) 3 155.146( 30) 0 5 5 H 1 1.076931( 4) 2 147.490( 18) 3 8.550( 31) 0 6 6 H 2 1.073058( 5) 1 93.851( 19) 4 -4.209( 32) 0 7 7 C 2 1.372958( 6) 1 30.136( 20) 4 147.065( 33) 0 8 8 H 7 1.075959( 7) 2 118.526( 21) 1 159.703( 34) 0 9 9 H 1 2.432139( 8) 7 128.352( 22) 2 67.812( 35) 0 10 10 C 1 1.969211( 9) 7 102.695( 23) 2 69.138( 36) 0 11 11 H 10 1.075544( 10) 1 98.587( 24) 7 66.383( 37) 0 12 12 C 10 1.406325( 11) 1 102.695( 25) 7 -54.818( 38) 0 13 13 H 12 1.075958( 12) 10 117.869( 26) 1 -90.696( 39) 0 14 14 C 12 1.372968( 13) 10 120.513( 27) 1 69.139( 40) 0 15 15 H 14 1.075489( 14) 12 119.819( 28) 10 -175.321( 41) 0 16 16 H 14 1.073077( 15) 12 119.821( 29) 10 33.553( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.413178 3 1 0 0.541062 0.000000 3.342641 4 1 0 -0.973832 -0.451097 -0.069813 5 1 0 0.572367 -0.086052 -0.908169 6 1 0 -1.001880 -0.377488 2.485239 7 6 0 0.682448 -0.096892 1.225790 8 1 0 1.743140 0.083723 1.226545 9 1 0 -1.105689 1.940773 -0.962369 10 6 0 -0.548062 1.890942 -0.041894 11 1 0 0.427020 2.339225 -0.112979 12 6 0 -1.250805 2.035908 1.167605 13 1 0 -2.311422 1.855125 1.157830 14 6 0 -0.588217 1.986177 2.369081 15 1 0 -1.144768 2.022631 3.288645 16 1 0 0.412483 2.366529 2.442754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.413178 0.000000 3 H 3.386148 1.075476 0.000000 4 H 1.075505 2.705011 3.760749 0.000000 5 H 1.076931 3.371402 4.251796 1.796338 0.000000 6 H 2.706044 1.073058 1.805078 2.556266 3.752120 7 C 1.406302 1.372958 2.123778 2.132443 2.136824 8 H 2.133063 2.110365 2.435131 3.057534 2.440601 9 H 2.432139 4.047649 5.001150 2.556381 2.631887 10 C 1.969211 3.146969 4.027025 2.380590 2.431933 11 H 2.380564 3.469263 4.174480 3.122523 2.556447 12 C 2.659462 2.694604 3.476563 2.791614 3.483605 13 H 3.181939 3.218705 4.043706 2.935118 4.043855 14 C 3.146973 2.071918 2.483544 3.469468 4.047401 15 H 4.026999 2.483541 2.633624 4.174661 5.000834 16 H 3.426025 2.402390 2.535111 4.021676 4.155647 6 7 8 9 10 6 H 0.000000 7 C 2.121770 0.000000 8 H 3.054858 1.075959 0.000000 9 H 4.155852 3.483899 4.044231 0.000000 10 C 3.426095 2.659448 3.181915 1.077360 0.000000 11 H 4.021569 2.791453 2.934925 1.797060 1.075544 12 C 2.760906 2.879182 3.574662 2.137030 1.406325 13 H 2.908862 3.574668 4.425162 2.440568 2.133087 14 C 2.402399 2.694602 3.218686 3.371705 2.413189 15 H 2.535044 3.476560 4.043715 4.251982 3.386132 16 H 3.087370 2.760856 2.908782 3.752463 2.705976 11 12 13 14 15 11 H 0.000000 12 C 2.132368 0.000000 13 H 3.057511 1.075958 0.000000 14 C 2.704804 1.372968 2.110388 0.000000 15 H 3.760557 2.123731 2.435059 1.075489 0.000000 16 H 2.555920 2.121755 3.054869 1.073077 1.805222 16 16 H 0.000000 Interatomic angles: C1-C2-H3=149.7953 C2-C1-H4= 93.7218 C2-C1-H5=147.4896 H4-C1-H5=113.1402 C1-C2-H6= 93.8506 H3-C2-H6=114.3106 C1-C2-C7= 30.1357 H3-C2-C7=119.8251 H6-C2-C7=119.8245 C2-C7-H8=118.526 C2-C1-H9=113.3089 H4-C1-H9= 84.1092 H5-C1-H9= 88.3783 C2-C1-C10= 91.219 H4-C1-C10= 98.5905 H5-C1-C10=101.9294 H9-C1-C10= 25.684 C1-C10-H11= 98.5874 C1-C10-C12=102.695 H11-C10-C12=117.8335 C10-C12-H13=117.8685 C10-C12-C14=120.5127 H13-C12-C14=118.5274 C12-C14-H15=119.8188 C12-C14-H16=119.8207 H15-C14-H16=114.3221 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951398 1.210288 -0.253128 2 6 0 1.002769 -1.202332 -0.260554 3 1 0 1.301698 -2.127063 0.200059 4 1 0 0.833804 1.280897 -1.319851 5 1 0 1.301050 2.124731 0.195556 6 1 0 0.810689 -1.275258 -1.313759 7 6 0 1.412554 -0.007601 0.277690 8 1 0 1.805122 -0.003080 1.279468 9 1 0 -1.301561 2.124731 -0.195910 10 6 0 -0.951603 1.210113 0.253209 11 1 0 -0.833955 1.280435 1.319984 12 6 0 -1.412557 -0.007847 -0.277684 13 1 0 -1.805136 -0.003345 -1.279456 14 6 0 -1.002552 -1.202527 0.260531 15 1 0 -1.301328 -2.127248 -0.200230 16 1 0 -0.810431 -1.275369 1.313754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900186 4.0323330 2.4708163 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7504748614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.620861702 A.U. after 13 cycles Convg = 0.4604D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 29 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.00D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 61.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005498670 0.013060608 -0.002763658 2 6 0.005481126 -0.013093541 -0.001234605 3 1 0.000116414 -0.000009787 -0.000068683 4 1 0.000110315 -0.000434512 -0.000047132 5 1 -0.000079961 -0.000042911 0.000159572 6 1 -0.000186824 0.000581304 -0.000202917 7 6 0.000287790 0.000195580 0.004008378 8 1 -0.000069574 -0.000064211 0.000148402 9 1 0.000288762 0.000061802 0.000408548 10 6 0.005368122 -0.013158111 -0.002348186 11 1 -0.000154193 0.000427864 -0.000121947 12 6 -0.000342381 -0.000047001 0.004000992 13 1 0.000068034 0.000069419 0.000148984 14 6 -0.005467316 0.013029791 -0.001857345 15 1 -0.000092081 0.000014691 -0.000070240 16 1 0.000170437 -0.000590985 -0.000160163 ------------------------------------------------------------------- Cartesian Forces: Max 0.013158111 RMS 0.004222915 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.007619( 1) 3 H 2 -0.000001( 2) 1 -0.000275( 16) 4 H 1 0.000085( 3) 2 0.000085( 17) 3 -0.000069( 30) 0 5 H 1 -0.000174( 4) 2 -0.000050( 18) 3 0.000059( 31) 0 6 H 2 -0.000044( 5) 1 -0.000406( 19) 4 -0.001234( 32) 0 7 C 2 -0.012228( 6) 1 -0.007208( 20) 4 0.000410( 33) 0 8 H 7 -0.000079( 7) 2 -0.000279( 21) 1 0.000137( 34) 0 9 H 1 -0.000244( 8) 7 -0.001997( 22) 2 0.000277( 35) 0 10 C 1 -0.000110( 9) 7 0.054734( 23) 2 0.025333( 36) 0 11 H 10 0.000047( 10) 1 0.000924( 24) 7 0.000229( 37) 0 12 C 10 0.005890( 11) 1 0.053233( 25) 7 -0.003012( 38) 0 13 H 12 -0.000080( 12) 10 0.000319( 26) 1 -0.000044( 39) 0 14 C 12 -0.004879( 13) 10 0.013900( 27) 1 0.024981( 40) 0 15 H 14 -0.000012( 14) 12 -0.000235( 28) 10 -0.000014( 41) 0 16 H 14 -0.000062( 15) 12 -0.000014( 29) 10 -0.001113( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.054734150 RMS 0.013473333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 3 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.40880 B2 0.00310 0.39408 B3 -0.00054 -0.00003 0.39194 B4 0.00799 0.00018 0.00302 0.39039 B5 0.00092 0.00305 0.00057 -0.00005 0.39795 B6 -0.19058 -0.00029 0.00760 -0.00977 0.00428 B7 -0.00004 0.00113 -0.00035 0.00110 -0.00031 B8 -0.00304 0.00008 0.00041 0.00059 0.00012 B9 0.03808 0.00072 0.00145 0.00108 -0.00006 B10 -0.00093 -0.00002 -0.00045 0.00068 0.00001 B11 -0.08454 -0.00029 -0.00073 -0.00063 0.00248 B12 -0.00021 -0.00007 0.00035 -0.00005 0.00030 B13 0.02767 -0.00130 0.00143 -0.00010 -0.00033 B14 0.00001 0.00057 -0.00002 0.00002 0.00068 B15 0.00260 0.00068 0.00001 -0.00003 -0.00038 A1 0.00524 0.00146 0.00023 0.00156 -0.01995 A2 0.00527 -0.00063 -0.00197 -0.02031 0.00170 A3 0.07779 0.00191 -0.01705 0.00269 -0.00006 A4 0.00019 -0.02160 0.00156 -0.00060 -0.00230 A5 0.64891 -0.03459 0.03102 -0.01569 0.02791 A6 -0.00276 -0.00166 -0.00432 0.00131 0.00499 A7 0.00746 -0.00016 0.00251 0.00143 -0.00058 A8 -0.00905 0.00390 -0.00601 -0.00450 0.00709 A9 -0.01759 0.00003 0.00013 0.00007 0.00013 A10 -0.16083 0.00301 -0.00595 0.00136 0.00546 A11 0.00014 0.00023 0.00045 -0.00026 0.00002 A12 -0.07209 0.00174 -0.00077 0.00020 0.00221 A13 -0.00081 -0.00039 -0.00004 -0.00005 -0.00009 A14 -0.00175 -0.00020 -0.00019 0.00005 0.00057 D1 -0.01146 0.00461 0.00571 0.00520 0.00288 D2 -0.01448 -0.00028 -0.00677 -0.00508 0.00089 D3 0.01530 -0.00479 -0.00189 -0.00004 -0.01440 D4 0.02386 0.00019 0.00892 0.00248 0.01322 D5 0.00180 -0.00055 0.00154 -0.00059 0.00063 D6 -0.00436 0.00001 -0.00018 -0.00054 0.00005 D7 -0.01695 0.00146 -0.00309 -0.00280 -0.00460 D8 -0.00129 0.00003 0.00059 -0.00020 -0.00013 D9 -0.04738 -0.00242 -0.00382 0.00087 -0.00296 D10 0.00119 0.00005 -0.00079 0.00000 -0.00099 D11 -0.12675 -0.00019 -0.00256 -0.00039 0.00369 D12 -0.00174 -0.00023 -0.00027 -0.00020 0.00001 D13 0.00269 -0.00008 0.00021 0.00004 -0.00027 B6 B7 B8 B9 B10 B6 0.58947 B7 0.01297 0.38852 B8 0.00553 0.00013 0.16841 B9 -0.03861 -0.00017 -0.07114 0.19336 B10 0.00232 0.00035 -0.00025 0.00354 0.39186 B11 0.09677 -0.00027 -0.01110 0.04768 0.00434 B12 0.00014 -0.00005 0.00080 -0.00037 -0.00035 B13 -0.07857 0.00004 0.00367 -0.00803 0.00221 B14 -0.00162 -0.00007 -0.00035 0.00135 -0.00003 B15 -0.00236 0.00030 0.00058 -0.00063 0.00057 A1 0.03217 -0.00196 -0.00021 -0.00283 -0.00001 A2 0.02590 0.00485 -0.00107 0.00447 0.00059 A3 -0.08537 -0.00176 0.00010 -0.00790 -0.00003 A4 0.03513 0.00491 0.00002 0.00616 -0.00011 A5 -0.19282 0.05656 -0.00744 0.02645 0.00016 A6 0.00738 0.00183 0.00047 -0.00101 -0.00012 A7 -0.01814 -0.00070 0.75951 -0.17860 0.01589 A8 0.14276 0.00055 -0.76181 0.49836 -0.02250 A9 0.02568 0.00103 0.00099 0.03285 -0.01269 A10 0.23948 -0.00046 -0.00292 0.34554 -0.00912 A11 0.00044 0.00002 -0.00071 -0.00007 0.00466 A12 0.05270 0.00007 -0.00520 0.05726 -0.00405 A13 0.00944 0.00025 0.00051 -0.00402 0.00006 A14 0.00209 -0.00009 0.00018 -0.00518 0.00203 D1 0.00959 0.00016 0.00073 -0.01874 -0.00014 D2 0.02115 -0.00018 -0.00129 0.01201 -0.00002 D3 -0.04080 -0.00231 0.00142 0.03614 0.00029 D4 0.00654 0.00441 0.00131 -0.05966 -0.00030 D5 0.00383 0.00607 -0.00018 -0.00157 0.00088 D6 0.00652 0.00063 -0.03842 0.01566 -0.03696 D7 0.12365 0.00003 0.03238 0.13909 0.03392 D8 0.00039 0.00013 0.00164 -0.00873 -0.00231 D9 0.09181 0.00143 -0.00320 -0.00385 -0.02092 D10 -0.00089 0.00000 0.00603 -0.00553 -0.00017 D11 0.18578 0.00111 0.00297 0.12622 -0.00286 D12 0.03480 -0.00027 -0.00093 -0.01123 -0.00184 D13 -0.01321 0.00088 0.00085 0.03197 -0.00121 B11 B12 B13 B14 B15 B11 0.46272 B12 0.00599 0.38852 B13 0.08604 0.00675 0.52064 B14 0.00105 0.00113 0.00410 0.39405 B15 0.00220 -0.00031 0.00365 0.00304 0.39790 A1 0.00038 0.00027 0.00463 -0.00037 -0.00010 A2 -0.00076 0.00010 -0.00094 0.00003 -0.00014 A3 0.00094 0.00016 -0.00227 -0.00006 -0.00012 A4 -0.00063 0.00019 -0.00303 -0.00022 0.00046 A5 -0.06628 -0.00074 0.05087 -0.00266 0.00248 A6 0.00022 -0.00001 -0.00133 -0.00024 0.00036 A7 0.06268 0.00333 -0.00691 0.00251 -0.00224 A8 -0.22487 -0.00452 0.13273 0.00045 0.00745 A9 -0.04088 -0.00242 0.01670 0.00000 -0.00176 A10 -0.09304 -0.00154 0.17759 0.00290 0.00614 A11 0.03826 0.00062 -0.03886 0.00135 -0.00445 A12 0.09520 -0.02339 0.08933 0.01091 -0.00853 A13 -0.00044 -0.00195 0.03930 0.00216 -0.01927 A14 -0.00484 0.00536 0.04290 -0.01941 0.00182 D1 0.00511 -0.00041 0.01278 -0.00024 -0.00017 D2 -0.00460 0.00027 0.00537 0.00009 0.00018 D3 0.00706 0.00100 -0.01632 -0.00003 -0.00045 D4 0.00660 -0.00161 -0.01039 0.00024 0.00050 D5 -0.00095 0.00001 0.00005 0.00002 0.00094 D6 0.05672 -0.00326 0.01882 0.00268 0.00107 D7 -0.17958 0.00481 0.06523 -0.00294 0.00140 D8 0.03494 0.00472 -0.00178 -0.00062 0.00162 D9 -0.02082 -0.00522 0.03845 -0.00023 -0.00418 D10 0.00309 -0.00629 -0.01054 0.00102 -0.00209 D11 -0.02809 0.00728 0.13255 0.00016 -0.00002 D12 -0.03297 0.00010 0.00535 0.00733 0.00789 D13 0.01391 -0.00074 -0.01730 -0.00921 -0.01258 A1 A2 A3 A4 A5 A1 0.26700 A2 0.00056 0.26799 A3 0.00565 0.09869 0.26185 A4 0.11412 0.00145 0.00020 0.26865 A5 -0.17433 0.17365 -0.05253 0.12467 3.56311 A6 -0.00393 -0.01872 0.00627 0.01790 -0.28297 A7 0.00059 0.00248 -0.00284 0.00030 0.01570 A8 -0.02624 0.00154 0.02640 0.01350 -0.31967 A9 0.00003 -0.00069 0.00338 -0.00014 -0.02822 A10 -0.01219 0.01111 -0.00236 0.01786 -0.30727 A11 -0.00050 -0.00049 0.00076 0.00009 -0.00468 A12 -0.00592 -0.00100 -0.00212 -0.00142 -0.13895 A13 0.00166 0.00020 0.00039 0.00011 0.00956 A14 -0.00065 0.00004 0.00034 -0.00056 -0.00949 D1 -0.00800 -0.04339 -0.01261 -0.02621 0.00807 D2 0.00068 0.04211 0.01199 0.00125 0.00005 D3 0.02466 0.00032 -0.00065 -0.00484 0.00948 D4 -0.01680 0.04668 -0.02337 0.02993 0.09280 D5 0.00385 0.00163 0.00381 -0.00262 0.05806 D6 0.00023 -0.00171 0.00301 0.00026 -0.00160 D7 -0.00200 0.01306 0.02918 0.02314 -0.06961 D8 0.00017 -0.00023 0.00016 -0.00007 -0.00193 D9 0.01165 0.00451 -0.00046 0.00607 0.18962 D10 -0.00007 0.00081 0.00001 0.00101 -0.00163 D11 -0.00229 -0.00030 0.00023 0.00422 -0.02988 D12 0.00028 0.00026 0.00076 0.00297 0.02562 D13 0.00141 -0.00032 -0.00052 -0.00026 0.02905 A6 A7 A8 A9 A10 A6 0.29834 A7 -0.00031 5.59962 A8 0.00343 -5.58999 6.60717 A9 -0.00132 -0.03925 -0.00318 0.20258 A10 -0.00013 -0.04987 0.54217 0.00080 0.94173 A11 0.00036 -0.00649 0.00433 -0.00817 -0.01108 A12 -0.00314 0.05709 -0.07743 -0.00650 0.14862 A13 0.00057 0.00798 -0.02660 0.00005 -0.04087 A14 -0.00073 -0.00379 -0.03083 -0.00118 -0.02975 D1 0.00343 -0.00449 -0.02935 0.00299 -0.03586 D2 -0.00228 0.00580 -0.05672 -0.00445 -0.00847 D3 -0.00496 -0.00478 0.15831 0.00453 0.19046 D4 -0.01374 -0.00337 -0.01144 -0.02063 -0.11319 D5 -0.02637 0.00020 -0.00710 0.00015 -0.00513 D6 -0.00078 -0.15677 0.15930 0.07540 -0.10232 D7 0.00200 0.17326 0.12881 -0.07524 0.31444 D8 0.00011 -0.10918 0.12426 -0.00565 -0.03820 D9 0.00366 0.14520 -0.17968 0.05437 -0.03416 D10 -0.00028 -0.02033 0.02517 -0.02144 0.00227 D11 0.00191 -0.01015 0.25076 -0.02810 0.29150 D12 0.00076 0.00364 -0.07660 -0.00080 -0.14494 D13 0.00071 -0.00399 0.16392 0.00691 0.13628 A11 A12 A13 A14 D1 A11 0.29795 A12 0.14129 0.57347 A13 0.00569 0.00698 0.26398 A14 -0.02176 -0.01810 0.09888 0.26504 D1 -0.00013 -0.00675 0.00036 0.00128 0.09925 D2 -0.00036 -0.00212 -0.00032 -0.00054 -0.05565 D3 -0.00096 -0.01508 0.00226 -0.00169 -0.00969 D4 -0.00019 0.03068 -0.00242 0.00180 -0.07266 D5 0.00031 -0.00231 -0.00011 -0.00086 0.01877 D6 -0.00786 0.04365 0.00940 0.00181 0.00121 D7 0.00569 -0.19118 -0.01333 -0.03199 0.03302 D8 0.01780 -0.00158 0.00035 0.00125 0.00163 D9 -0.02756 -0.13501 0.02100 -0.02985 0.02333 D10 0.02754 0.03280 -0.00427 0.00498 -0.00004 D11 -0.03076 -0.02330 0.00019 -0.04244 -0.00527 D12 0.00532 -0.08676 -0.01941 -0.04440 -0.00093 D13 0.00952 0.00967 0.04585 0.01426 0.00152 D2 D3 D4 D5 D6 D2 0.05463 D3 0.00122 0.18840 D4 0.03803 -0.18668 0.45185 D5 -0.00735 0.03089 -0.06730 0.09841 D6 -0.00129 0.00149 -0.00224 0.00015 0.84602 D7 -0.05137 0.22078 -0.34758 -0.00667 -0.85348 D8 -0.00151 -0.00022 -0.00113 -0.00088 0.21833 D9 0.00340 0.12698 -0.15876 -0.00244 0.24316 D10 0.00005 -0.00020 -0.00004 -0.00174 0.00120 D11 -0.00701 0.12545 -0.10188 -0.00395 0.00382 D12 -0.00107 0.00549 -0.00206 -0.00026 -0.00477 D13 0.00163 0.00464 -0.00989 -0.00031 0.00096 D7 D8 D9 D10 D11 D7 1.51130 D8 -0.21620 0.26153 D9 0.10641 -0.13812 0.76936 D10 0.00407 0.00334 -0.00116 0.09968 D11 0.25408 0.00630 0.34485 -0.06441 0.56903 D12 -0.01645 -0.00225 0.04504 -0.01899 -0.01419 D13 0.10531 0.00083 0.10631 -0.02388 0.21134 D12 D13 D12 0.12862 D13 -0.02589 0.14514 ANGLE THETA= 138.17083 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 42 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.56025 0.00012 0.00000 0.00034 0.00034 4.56059 B2 2.03236 -0.00012 0.00000 -0.00024 -0.00024 2.03212 B3 2.03241 0.00006 0.00000 0.00008 0.00008 2.03249 B4 2.03510 -0.00008 0.00000 -0.00017 -0.00017 2.03494 B5 2.02779 0.00007 0.00000 0.00010 0.00010 2.02789 B6 2.59451 0.00014 0.00000 0.00030 0.00030 2.59481 B7 2.03327 -0.00012 0.00000 -0.00020 -0.00020 2.03306 B8 4.59608 -0.00029 0.00000 -0.00053 -0.00053 4.59555 B9 3.72127 -0.00004 0.00000 -0.00002 -0.00002 3.72125 B10 2.03248 0.00002 0.00000 0.00002 0.00002 2.03251 B11 2.65757 0.00009 0.00000 0.00007 0.00007 2.65764 B12 2.03327 -0.00012 0.00000 -0.00020 -0.00020 2.03306 B13 2.59453 0.00017 0.00000 0.00029 0.00029 2.59482 B14 2.03238 -0.00014 0.00000 -0.00026 -0.00026 2.03212 B15 2.02782 0.00005 0.00000 0.00007 0.00007 2.02789 A1 2.61442 -0.00020 0.00000 -0.00041 -0.00041 2.61401 A2 1.63575 -0.00016 0.00000 -0.00031 -0.00031 1.63544 A3 2.57418 -0.00017 0.00000 -0.00033 -0.00033 2.57384 A4 1.63800 -0.00018 0.00000 -0.00035 -0.00035 1.63765 A5 0.52597 0.00001 0.00000 -0.00002 -0.00002 0.52595 A6 2.06867 -0.00001 0.00000 -0.00003 -0.00003 2.06864 A7 2.24017 -0.00036 0.00000 -0.00017 -0.00017 2.24000 A8 1.79237 0.00017 0.00000 -0.00001 -0.00001 1.79236 A9 1.72067 -0.00006 0.00000 -0.00011 -0.00011 1.72056 A10 1.79237 -0.00003 0.00000 -0.00002 -0.00002 1.79235 A11 2.05719 0.00002 0.00000 0.00007 0.00007 2.05727 A12 2.10334 0.00006 0.00000 0.00001 0.00001 2.10336 A13 2.09123 -0.00012 0.00000 -0.00024 -0.00024 2.09099 A14 2.09127 -0.00013 0.00000 -0.00028 -0.00028 2.09099 D1 2.70780 0.00014 0.00000 0.00039 0.00039 2.70819 D2 0.14923 -0.00008 0.00000 -0.00021 -0.00021 0.14901 D3 -0.07346 -0.00002 0.00000 0.00008 0.00008 -0.07338 D4 2.56677 0.00006 0.00000 0.00023 0.00023 2.56700 D5 2.78735 0.00002 0.00000 0.00015 0.00015 2.78749 D6 1.18355 0.00002 0.00000 0.00007 0.00007 1.18362 D7 1.20669 0.00000 0.00000 0.00007 0.00007 1.20676 D8 1.15861 -0.00005 0.00000 -0.00010 -0.00010 1.15850 D9 -0.95676 -0.00003 0.00000 -0.00006 -0.00006 -0.95682 D10 -1.58294 -0.00002 0.00000 -0.00005 -0.00005 -1.58299 D11 1.20670 -0.00001 0.00000 0.00006 0.00006 1.20676 D12 -3.05993 0.00002 0.00000 -0.00002 -0.00002 -3.05995 D13 0.58560 -0.00011 0.00000 -0.00027 -0.00027 0.58533 Item Value Threshold Pt 3 Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.000526 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in energy=-3.878794D-07 Optimization completed. -- Optimized point # 3 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4134 -DE/DX = 0.0076 ! ! B2 1.0754 -DE/DX = 0.0 ! ! B3 1.0755 -DE/DX = 0.0001 ! ! B4 1.0768 -DE/DX = -0.0002 ! ! B5 1.0731 -DE/DX = 0.0 ! ! B6 1.3731 -DE/DX = -0.0122 ! ! B7 1.0759 -DE/DX = -0.0001 ! ! B8 2.4319 -DE/DX = -0.0002 ! ! B9 1.9692 -DE/DX = -0.0001 ! ! B10 1.0756 -DE/DX = 0.0 ! ! B11 1.4064 -DE/DX = 0.0059 ! ! B12 1.0759 -DE/DX = -0.0001 ! ! B13 1.3731 -DE/DX = -0.0049 ! ! B14 1.0754 -DE/DX = 0.0 ! ! B15 1.0731 -DE/DX = -0.0001 ! ! A1 149.7718 -DE/DX = -0.0003 ! ! A2 93.7038 -DE/DX = 0.0001 ! ! A3 147.4704 -DE/DX = 0.0 ! ! A4 93.8305 -DE/DX = -0.0004 ! ! A5 30.1346 -DE/DX = -0.0072 ! ! A6 118.5242 -DE/DX = -0.0003 ! ! A7 128.3424 -DE/DX = -0.002 ! ! A8 102.6944 -DE/DX = 0.0547 ! ! A9 98.5808 -DE/DX = 0.0009 ! ! A10 102.6941 -DE/DX = 0.0532 ! ! A11 117.8727 -DE/DX = 0.0003 ! ! A12 120.5135 -DE/DX = 0.0139 ! ! A13 119.8051 -DE/DX = -0.0002 ! ! A14 119.8048 -DE/DX = 0.0 ! ! D1 155.1679 -DE/DX = -0.0001 ! ! D2 8.5379 -DE/DX = 0.0001 ! ! D3 -4.2044 -DE/DX = -0.0012 ! ! D4 147.0781 -DE/DX = 0.0004 ! ! D5 159.7117 -DE/DX = 0.0001 ! ! D6 67.8164 -DE/DX = 0.0003 ! ! D7 69.1422 -DE/DX = 0.0253 ! ! D8 66.3774 -DE/DX = 0.0002 ! ! D9 -54.8217 -DE/DX = -0.003 ! ! D10 -90.6986 -DE/DX = 0.0 ! ! D11 69.1421 -DE/DX = 0.025 ! ! D12 -175.3223 -DE/DX = 0.0 ! ! D13 33.5371 -DE/DX = -0.0011 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.43405 NET REACTION COORDINATE UP TO THIS POINT = 0.29559 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.414331( 1) 3 3 H 2 1.074349( 2) 1 149.986( 16) 4 4 H 1 1.076285( 3) 2 93.610( 17) 3 155.894( 30) 0 5 5 H 1 1.076532( 4) 2 147.050( 18) 3 10.906( 31) 0 6 6 H 2 1.073202( 5) 1 93.765( 19) 4 -5.374( 32) 0 7 7 C 2 1.369112( 6) 1 30.238( 20) 4 146.552( 33) 0 8 8 H 7 1.075091( 7) 2 118.610( 21) 1 159.748( 34) 0 9 9 H 1 2.422840( 8) 7 128.570( 22) 2 67.974( 35) 0 10 10 C 1 1.954609( 9) 7 102.934( 23) 2 69.348( 36) 0 11 11 H 10 1.076094( 10) 1 99.161( 24) 7 66.355( 37) 0 12 12 C 10 1.411399( 11) 1 102.926( 25) 7 -54.787( 38) 0 13 13 H 12 1.075092( 12) 10 117.793( 26) 1 -90.565( 39) 0 14 14 C 12 1.369098( 13) 10 120.526( 27) 1 69.343( 40) 0 15 15 H 14 1.074276( 14) 12 119.983( 28) 10 -174.636( 41) 0 16 16 H 14 1.073085( 15) 12 120.014( 29) 10 32.841( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.414331 3 1 0 0.537398 0.000000 3.344616 4 1 0 -0.980470 -0.438719 -0.067768 5 1 0 0.574954 -0.110779 -0.903370 6 1 0 -1.014162 -0.343908 2.484795 7 6 0 0.680336 -0.111911 1.231501 8 1 0 1.744030 0.044205 1.232659 9 1 0 -1.054793 1.953126 -0.971013 10 6 0 -0.500030 1.888810 -0.053498 11 1 0 0.481608 2.323963 -0.124265 12 6 0 -1.204910 2.063204 1.156783 13 1 0 -2.268493 1.906799 1.144476 14 6 0 -0.548667 2.012293 2.357275 15 1 0 -1.104466 2.059804 3.275370 16 1 0 0.463919 2.359854 2.430645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.414331 0.000000 3 H 3.387514 1.074349 0.000000 4 H 1.076285 2.704554 3.760420 0.000000 5 H 1.076532 3.368974 4.249596 1.795862 0.000000 6 H 2.705736 1.073202 1.806904 2.554545 3.749574 7 C 1.411374 1.369112 2.120898 2.133818 2.137471 8 H 2.136128 2.107118 2.432751 3.057324 2.439955 9 H 2.422840 4.048190 4.997441 2.557791 2.630656 10 C 1.954609 3.147668 4.023808 2.376640 2.424093 11 H 2.376593 3.475230 4.175769 3.126224 2.558063 12 C 2.654575 2.700009 3.475494 2.794551 3.484013 13 H 3.176754 3.224046 4.043454 2.937685 4.043449 14 C 3.147555 2.086531 2.490723 3.474873 4.049909 15 H 4.023765 2.490788 2.635015 4.175471 4.999375 16 H 3.419381 2.405077 2.531729 4.019992 4.151146 6 7 8 9 10 6 H 0.000000 7 C 2.120352 0.000000 8 H 3.053867 1.075091 0.000000 9 H 4.149774 3.482257 4.041480 0.000000 10 C 3.419399 2.654688 3.176881 1.074119 0.000000 11 H 4.020206 2.794830 2.938069 1.793050 1.076094 12 C 2.755756 2.879385 3.574683 2.135923 1.411399 13 H 2.904390 3.574682 4.424633 2.439366 2.136101 14 C 2.405125 2.700010 3.224064 3.367071 2.414423 15 H 2.531994 3.475523 4.043420 4.248013 3.387616 16 H 3.081879 2.755794 2.904494 3.747425 2.705928 11 12 13 14 15 11 H 0.000000 12 C 2.133874 0.000000 13 H 3.057251 1.075092 0.000000 14 C 2.704930 1.369098 2.107086 0.000000 15 H 3.760709 2.120970 2.432915 1.074276 0.000000 16 H 2.555224 2.120310 3.053778 1.073085 1.806494 16 16 H 0.000000 Interatomic angles: C1-C2-H3=149.9862 C2-C1-H4= 93.61 C2-C1-H5=147.0503 H4-C1-H5=113.0635 C1-C2-H6= 93.7646 H3-C2-H6=114.572 C1-C2-C7= 30.2382 H3-C2-C7=119.9687 H6-C2-C7=120.0074 C2-C7-H8=118.6104 C2-C1-H9=113.6266 H4-C1-H9= 84.6503 H5-C1-H9= 88.8058 C2-C1-C10= 91.5684 H4-C1-C10= 99.1565 H5-C1-C10=102.3041 H9-C1-C10= 25.6658 C1-C10-H11= 99.1607 C1-C10-C12=102.9261 H11-C10-C12=117.5167 C10-C12-H13=117.7932 C10-C12-C14=120.5256 H13-C12-C14=118.6084 C12-C14-H15=119.9826 C12-C14-H16=120.0139 H15-C14-H16=114.5474 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.944965 1.210971 0.252306 2 6 0 -1.009115 -1.202490 0.261683 3 1 0 -1.300700 -2.127158 -0.201128 4 1 0 -0.836896 1.280042 1.320921 5 1 0 -1.302587 2.122434 -0.195201 6 1 0 -0.805733 -1.274301 1.312987 7 6 0 -1.412625 -0.010604 -0.277812 8 1 0 -1.805432 -0.005209 -1.278559 9 1 0 1.299125 2.122459 0.193960 10 6 0 0.943458 1.212333 -0.252028 11 1 0 0.835397 1.281848 -1.320424 12 6 0 1.412636 -0.008796 0.277842 13 1 0 1.805433 -0.003038 1.278592 14 6 0 1.010686 -1.201134 -0.261782 15 1 0 1.303515 -2.125547 0.200581 16 1 0 0.807434 -1.273212 -1.312974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5893420 4.0316730 2.4703632 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7593788379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.621810317 A.U. after 13 cycles Convg = 0.4791D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 29 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.90D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 61.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006719438 0.016424402 -0.002773652 2 6 0.006081847 -0.016518505 -0.002501870 3 1 0.000320299 -0.000139987 0.000653813 4 1 0.000458572 -0.000429102 -0.000212590 5 1 -0.000037663 -0.000171293 -0.000321851 6 1 0.000170566 0.000794299 -0.000081324 7 6 -0.000579111 0.000249012 0.005065922 8 1 0.000563152 0.000000907 0.000158542 9 1 -0.000983995 0.000187436 -0.001814429 10 6 0.007598475 -0.016624592 -0.000376779 11 1 -0.000275844 0.000453423 -0.000116618 12 6 0.000487394 0.000028327 0.005063699 13 1 -0.000573536 0.000008317 0.000146065 14 6 -0.006035262 0.016361424 -0.003481175 15 1 -0.000401415 0.000151459 0.000667358 16 1 -0.000074040 -0.000775527 -0.000075112 ------------------------------------------------------------------- Cartesian Forces: Max 0.016624592 RMS 0.005302250 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009493( 1) 3 H 2 0.000726( 2) 1 0.000101( 16) 4 H 1 -0.000229( 3) 2 0.000463( 17) 3 -0.000336( 30) 0 5 H 1 0.000268( 4) 2 0.000364( 18) 3 0.000194( 31) 0 6 H 2 -0.000421( 5) 1 -0.000109( 19) 4 -0.001411( 32) 0 7 C 2 -0.015472( 6) 1 -0.009683( 20) 4 0.000572( 33) 0 8 H 7 0.000557( 7) 2 -0.000287( 21) 1 0.000191( 34) 0 9 H 1 0.001307( 8) 7 0.007365( 22) 2 0.000076( 35) 0 10 C 1 -0.000619( 9) 7 0.058828( 23) 2 0.031906( 36) 0 11 H 10 -0.000061( 10) 1 0.001074( 24) 7 0.000224( 37) 0 12 C 10 0.007234( 11) 1 0.066764( 25) 7 -0.003784( 38) 0 13 H 12 0.000565( 12) 10 0.000343( 26) 1 -0.000100( 39) 0 14 C 12 -0.006239( 13) 10 0.017498( 27) 1 0.031260( 40) 0 15 H 14 0.000785( 14) 12 -0.000012( 28) 10 -0.000205( 41) 0 16 H 14 -0.000326( 15) 12 0.000212( 29) 10 -0.001236( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.066763623 RMS 0.016045097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 4 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39883 B2 0.00286 0.39671 B3 -0.00047 -0.00003 0.39008 B4 0.00787 0.00018 0.00298 0.39123 B5 0.00086 0.00301 0.00057 -0.00005 0.39764 B6 -0.18674 0.00003 0.00749 -0.00957 0.00444 B7 -0.00004 0.00113 -0.00035 0.00110 -0.00030 B8 -0.00282 0.00008 0.00042 0.00060 0.00012 B9 0.03852 0.00065 0.00162 0.00116 -0.00029 B10 -0.00096 -0.00002 -0.00046 0.00069 0.00001 B11 -0.08095 -0.00026 -0.00076 -0.00063 0.00246 B12 -0.00023 -0.00008 0.00036 -0.00004 0.00029 B13 0.02804 -0.00118 0.00141 -0.00008 -0.00023 B14 0.00002 0.00056 -0.00002 0.00002 0.00068 B15 0.00259 0.00068 0.00001 -0.00003 -0.00037 A1 0.00674 0.00135 0.00029 0.00152 -0.02024 A2 0.00583 -0.00064 -0.00191 -0.02004 0.00172 A3 0.07856 0.00195 -0.01658 0.00289 -0.00008 A4 0.00036 -0.02166 0.00155 -0.00060 -0.00232 A5 0.63522 -0.03449 0.03073 -0.01548 0.02816 A6 -0.00297 -0.00169 -0.00430 0.00131 0.00503 A7 0.00684 -0.00015 0.00247 0.00138 -0.00058 A8 -0.00879 0.00310 -0.00634 -0.00481 0.00627 A9 -0.01690 0.00003 0.00026 0.00008 0.00010 A10 -0.14997 0.00263 -0.00590 0.00136 0.00428 A11 0.00015 0.00023 0.00046 -0.00026 0.00003 A12 -0.06928 0.00164 -0.00080 0.00021 0.00228 A13 -0.00085 -0.00038 -0.00003 -0.00005 -0.00011 A14 -0.00179 -0.00020 -0.00019 0.00005 0.00055 D1 -0.01020 0.00448 0.00609 0.00524 0.00248 D2 -0.01410 -0.00030 -0.00716 -0.00513 0.00086 D3 0.01632 -0.00434 -0.00192 -0.00005 -0.01455 D4 0.02039 -0.00013 0.00828 0.00278 0.01375 D5 0.00149 -0.00059 0.00146 -0.00053 0.00068 D6 -0.00423 0.00001 -0.00017 -0.00054 0.00003 D7 -0.01062 0.00136 -0.00235 -0.00328 -0.00595 D8 -0.00126 0.00002 0.00060 -0.00020 -0.00013 D9 -0.04026 -0.00217 -0.00367 0.00084 -0.00366 D10 0.00129 0.00005 -0.00077 0.00001 -0.00101 D11 -0.11815 -0.00032 -0.00256 -0.00044 0.00305 D12 -0.00193 -0.00021 -0.00025 -0.00019 0.00000 D13 0.00324 -0.00009 0.00022 0.00004 -0.00030 B6 B7 B8 B9 B10 B6 0.60035 B7 0.01296 0.39052 B8 0.00523 0.00014 0.17318 B9 -0.03922 -0.00017 -0.07329 0.19506 B10 0.00233 0.00036 -0.00038 0.00387 0.39051 B11 0.09373 -0.00028 -0.01111 0.04824 0.00433 B12 0.00015 -0.00005 0.00079 -0.00036 -0.00035 B13 -0.07580 0.00003 0.00346 -0.00807 0.00220 B14 -0.00147 -0.00008 -0.00038 0.00131 -0.00003 B15 -0.00226 0.00029 0.00054 -0.00083 0.00057 A1 0.03052 -0.00197 -0.00017 -0.00235 0.00000 A2 0.02539 0.00484 -0.00101 0.00397 0.00060 A3 -0.08638 -0.00172 0.00020 -0.00871 -0.00003 A4 0.03492 0.00492 0.00003 0.00649 -0.00011 A5 -0.19135 0.05603 -0.00715 0.02528 0.00016 A6 0.00780 0.00199 0.00044 -0.00103 -0.00014 A7 -0.01726 -0.00072 0.77438 -0.19259 0.01623 A8 0.13315 0.00061 -0.77568 0.51252 -0.02287 A9 0.02437 0.00103 0.00117 0.03237 -0.01242 A10 0.22481 -0.00051 -0.00288 0.34706 -0.00934 A11 0.00045 0.00002 -0.00061 -0.00013 0.00461 A12 0.05390 0.00006 -0.00534 0.05873 -0.00403 A13 0.00852 0.00026 0.00045 -0.00356 0.00009 A14 0.00204 -0.00007 0.00016 -0.00459 0.00202 D1 0.00855 0.00016 0.00082 -0.01886 -0.00013 D2 0.02068 -0.00021 -0.00134 0.01249 -0.00002 D3 -0.04165 -0.00230 0.00141 0.03593 0.00030 D4 0.01040 0.00439 0.00128 -0.05932 -0.00045 D5 0.00413 0.00601 -0.00020 -0.00156 0.00086 D6 0.00632 0.00062 -0.04008 0.01640 -0.03691 D7 0.10815 0.00002 0.03432 0.13814 0.03401 D8 0.00032 0.00012 0.00239 -0.00978 -0.00248 D9 0.08032 0.00140 -0.00397 -0.00412 -0.02059 D10 -0.00114 0.00000 0.00559 -0.00501 -0.00010 D11 0.17326 0.00108 0.00255 0.12740 -0.00278 D12 0.03314 -0.00024 -0.00089 -0.01063 -0.00187 D13 -0.01385 0.00088 0.00086 0.03181 -0.00124 B11 B12 B13 B14 B15 B11 0.45150 B12 0.00591 0.39052 B13 0.08259 0.00680 0.53187 B14 0.00086 0.00113 0.00417 0.39688 B15 0.00215 -0.00030 0.00374 0.00302 0.39791 A1 0.00026 0.00028 0.00349 -0.00036 -0.00010 A2 -0.00062 0.00009 -0.00108 0.00002 -0.00014 A3 0.00093 0.00014 -0.00238 -0.00006 -0.00013 A4 -0.00049 0.00021 -0.00313 -0.00022 0.00043 A5 -0.06312 -0.00074 0.04682 -0.00245 0.00232 A6 0.00017 -0.00002 -0.00128 -0.00024 0.00035 A7 0.06281 0.00329 -0.00603 0.00262 -0.00217 A8 -0.21524 -0.00455 0.12637 -0.00004 0.00620 A9 -0.04011 -0.00244 0.01594 0.00001 -0.00175 A10 -0.09129 -0.00155 0.16581 0.00206 0.00526 A11 0.03804 0.00044 -0.03904 0.00136 -0.00448 A12 0.09090 -0.02341 0.08479 0.01048 -0.00870 A13 0.00033 -0.00197 0.03929 0.00211 -0.01953 A14 -0.00475 0.00536 0.04262 -0.01965 0.00174 D1 0.00470 -0.00042 0.01185 -0.00022 -0.00018 D2 -0.00436 0.00029 0.00523 0.00008 0.00018 D3 0.00726 0.00099 -0.01620 -0.00005 -0.00049 D4 0.00611 -0.00160 -0.00879 0.00024 0.00057 D5 -0.00102 0.00001 0.00020 0.00002 0.00095 D6 0.05672 -0.00319 0.01872 0.00269 0.00103 D7 -0.17252 0.00470 0.06034 -0.00306 0.00077 D8 0.03497 0.00469 -0.00178 -0.00063 0.00164 D9 -0.01692 -0.00518 0.03541 0.00004 -0.00492 D10 0.00340 -0.00629 -0.01069 0.00107 -0.00215 D11 -0.02470 0.00722 0.12416 -0.00004 -0.00142 D12 -0.03117 0.00007 0.00519 0.00711 0.00741 D13 0.01430 -0.00075 -0.01706 -0.00876 -0.01270 A1 A2 A3 A4 A5 A1 0.26769 A2 0.00061 0.26781 A3 0.00568 0.09594 0.26137 A4 0.11542 0.00144 0.00015 0.26867 A5 -0.17481 0.17363 -0.05344 0.12556 3.47242 A6 -0.00391 -0.01885 0.00637 0.01791 -0.28188 A7 0.00048 0.00232 -0.00326 0.00025 0.01507 A8 -0.02062 0.00260 0.02904 0.01497 -0.30262 A9 0.00012 -0.00082 0.00358 -0.00013 -0.02716 A10 -0.00965 0.01129 -0.00291 0.01949 -0.29924 A11 -0.00045 -0.00049 0.00078 0.00009 -0.00460 A12 -0.00527 -0.00095 -0.00216 -0.00138 -0.12951 A13 0.00167 0.00019 0.00037 0.00009 0.00857 A14 -0.00064 0.00004 0.00034 -0.00062 -0.00833 D1 -0.00722 -0.04561 -0.01307 -0.02375 0.00522 D2 0.00071 0.04432 0.01243 0.00124 0.00046 D3 0.02271 0.00019 -0.00077 -0.00515 0.00715 D4 -0.01570 0.04902 -0.02403 0.02770 0.09743 D5 0.00336 0.00153 0.00378 -0.00234 0.05725 D6 0.00023 -0.00168 0.00301 0.00026 -0.00137 D7 -0.00106 0.01222 0.03196 0.02461 -0.07940 D8 0.00016 -0.00016 0.00020 -0.00008 -0.00180 D9 0.00960 0.00445 -0.00072 0.00674 0.17008 D10 -0.00007 0.00077 -0.00002 0.00101 -0.00163 D11 -0.00177 -0.00010 0.00028 0.00508 -0.03480 D12 0.00044 0.00029 0.00076 0.00303 0.02439 D13 0.00122 -0.00035 -0.00059 -0.00024 0.02662 A6 A7 A8 A9 A10 A6 0.29831 A7 -0.00024 5.61323 A8 0.00297 -5.60740 6.64969 A9 -0.00137 -0.04074 -0.00064 0.20493 A10 -0.00046 -0.05189 0.57400 0.00295 0.96601 A11 0.00036 -0.00677 0.00461 -0.00857 -0.01126 A12 -0.00315 0.05773 -0.06720 -0.00571 0.13956 A13 0.00054 0.00794 -0.02492 0.00014 -0.03677 A14 -0.00071 -0.00371 -0.02809 -0.00103 -0.02759 D1 0.00334 -0.00486 -0.02336 0.00318 -0.03519 D2 -0.00213 0.00607 -0.05773 -0.00453 -0.00734 D3 -0.00456 -0.00480 0.15812 0.00435 0.18875 D4 -0.01380 -0.00333 -0.01799 -0.02183 -0.11373 D5 -0.02609 0.00025 -0.00812 0.00017 -0.00578 D6 -0.00083 -0.16399 0.16724 0.07813 -0.10440 D7 0.00166 0.17942 0.13648 -0.07583 0.33331 D8 0.00011 -0.11036 0.12547 -0.00587 -0.04009 D9 0.00346 0.14708 -0.18037 0.05582 -0.03302 D10 -0.00027 -0.01935 0.02489 -0.02018 0.00344 D11 0.00163 -0.00981 0.26622 -0.02617 0.30385 D12 0.00076 0.00323 -0.07350 -0.00053 -0.13676 D13 0.00069 -0.00406 0.16282 0.00676 0.13623 A11 A12 A13 A14 D1 A11 0.29782 A12 0.14143 0.55563 A13 0.00560 0.00929 0.26443 A14 -0.02164 -0.01865 0.10070 0.26531 D1 -0.00017 -0.00673 0.00042 0.00136 0.09994 D2 -0.00033 -0.00195 -0.00028 -0.00051 -0.05768 D3 -0.00092 -0.01273 0.00209 -0.00142 -0.00904 D4 -0.00024 0.02794 -0.00238 0.00138 -0.07262 D5 0.00032 -0.00243 -0.00010 -0.00086 0.01874 D6 -0.00797 0.04385 0.00932 0.00180 0.00117 D7 0.00596 -0.17697 -0.01301 -0.02940 0.03562 D8 0.01780 -0.00149 0.00036 0.00128 0.00161 D9 -0.02743 -0.11503 0.01932 -0.02692 0.02171 D10 0.02757 0.03300 -0.00422 0.00499 -0.00006 D11 -0.03020 -0.01113 0.00067 -0.03868 -0.00534 D12 0.00551 -0.08192 -0.01916 -0.04223 -0.00080 D13 0.00966 0.01240 0.04388 0.01402 0.00131 D2 D3 D4 D5 D6 D2 0.05669 D3 0.00124 0.18694 D4 0.03851 -0.18567 0.45143 D5 -0.00685 0.03211 -0.06720 0.09820 D6 -0.00123 0.00145 -0.00213 0.00018 0.82414 D7 -0.05294 0.21531 -0.34822 -0.00700 -0.83154 D8 -0.00149 -0.00023 -0.00110 -0.00085 0.21752 D9 0.00340 0.12053 -0.15044 -0.00234 0.24151 D10 0.00008 -0.00023 0.00000 -0.00172 0.00085 D11 -0.00676 0.12116 -0.09859 -0.00419 0.00347 D12 -0.00100 0.00510 -0.00198 -0.00029 -0.00490 D13 0.00164 0.00400 -0.00889 -0.00026 0.00086 D7 D8 D9 D10 D11 D7 1.48521 D8 -0.21536 0.26074 D9 0.08854 -0.13760 0.72633 D10 0.00467 0.00336 -0.00142 0.09985 D11 0.25317 0.00653 0.32508 -0.06613 0.55877 D12 -0.01601 -0.00227 0.04234 -0.01991 -0.01168 D13 0.10180 0.00074 0.10101 -0.02504 0.20814 D12 D13 D12 0.12636 D13 -0.02425 0.14325 ANGLE THETA= 136.17896 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 49 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.56242 0.00007 0.00000 -0.00027 -0.00027 4.56216 B2 2.03023 0.00078 0.00000 0.00128 0.00128 2.03151 B3 2.03388 -0.00033 0.00000 -0.00052 -0.00052 2.03337 B4 2.03435 0.00051 0.00000 0.00087 0.00087 2.03522 B5 2.02806 -0.00036 0.00000 -0.00056 -0.00056 2.02750 B6 2.58725 -0.00028 0.00000 -0.00022 -0.00022 2.58703 B7 2.03163 0.00070 0.00000 0.00114 0.00114 2.03276 B8 4.57850 0.00157 0.00000 0.00251 0.00251 4.58102 B9 3.69368 -0.00024 0.00000 -0.00007 -0.00007 3.69360 B10 2.03352 -0.00017 0.00000 -0.00023 -0.00023 2.03329 B11 2.66716 -0.00026 0.00000 -0.00024 -0.00024 2.66691 B12 2.03163 0.00071 0.00000 0.00114 0.00114 2.03277 B13 2.58722 -0.00023 0.00000 -0.00020 -0.00020 2.58702 B14 2.03009 0.00085 0.00000 0.00139 0.00139 2.03148 B15 2.02784 -0.00024 0.00000 -0.00038 -0.00038 2.02746 A1 2.61775 0.00018 0.00000 0.00026 0.00026 2.61802 A2 1.63380 0.00015 0.00000 0.00032 0.00032 1.63412 A3 2.56651 0.00014 0.00000 0.00029 0.00029 2.56681 A4 1.63650 0.00021 0.00000 0.00038 0.00038 1.63688 A5 0.52776 -0.00011 0.00000 -0.00002 -0.00002 0.52773 A6 2.07014 0.00003 0.00000 0.00004 0.00004 2.07018 A7 2.24398 0.00208 0.00000 0.00075 0.00075 2.24473 A8 1.79653 -0.00072 0.00000 -0.00007 -0.00007 1.79646 A9 1.73068 0.00006 0.00000 0.00001 0.00001 1.73069 A10 1.79640 0.00032 0.00000 0.00004 0.00004 1.79644 A11 2.05588 0.00002 0.00000 0.00000 0.00000 2.05588 A12 2.10357 -0.00009 0.00000 -0.00004 -0.00004 2.10353 A13 2.09409 0.00014 0.00000 0.00021 0.00021 2.09430 A14 2.09464 0.00011 0.00000 0.00021 0.00021 2.09485 D1 2.72086 -0.00012 0.00000 -0.00034 -0.00034 2.72052 D2 0.19034 0.00007 0.00000 -0.00018 -0.00018 0.19016 D3 -0.09380 0.00000 0.00000 0.00008 0.00008 -0.09372 D4 2.55782 0.00001 0.00000 -0.00002 -0.00002 2.55780 D5 2.78814 0.00007 0.00000 0.00005 0.00005 2.78819 D6 1.18636 -0.00004 0.00000 -0.00002 -0.00002 1.18635 D7 1.21035 0.00019 0.00000 0.00001 0.00001 1.21035 D8 1.15811 0.00013 0.00000 0.00018 0.00018 1.15829 D9 -0.95621 -0.00018 0.00000 -0.00005 -0.00005 -0.95626 D10 -1.58066 0.00007 0.00000 0.00001 0.00001 -1.58066 D11 1.21027 0.00027 0.00000 0.00007 0.00007 1.21034 D12 -3.04797 -0.00007 0.00000 -0.00020 -0.00020 -3.04817 D13 0.57319 0.00005 0.00000 0.00015 0.00015 0.57334 Item Value Threshold Pt 4 Converged? Maximum Force 0.002077 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.002512 0.001800 NO RMS Displacement 0.000609 0.001200 YES Predicted change in energy=-5.710572D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.414190( 1) 3 3 H 2 1.075027( 2) 1 150.001( 16) 4 4 H 1 1.076011( 3) 2 93.628( 17) 3 155.874( 30) 0 5 5 H 1 1.076991( 4) 2 147.067( 18) 3 10.896( 31) 0 6 6 H 2 1.072904( 5) 1 93.786( 19) 4 -5.370( 32) 0 7 7 C 2 1.368997( 6) 1 30.237( 20) 4 146.551( 33) 0 8 8 H 7 1.075692( 7) 2 118.613( 21) 1 159.751( 34) 0 9 9 H 1 2.424169( 8) 7 128.614( 22) 2 67.973( 35) 0 10 10 C 1 1.954569( 9) 7 102.930( 23) 2 69.348( 36) 0 11 11 H 10 1.075972( 10) 1 99.161( 24) 7 66.365( 37) 0 12 12 C 10 1.411271( 11) 1 102.929( 25) 7 -54.790( 38) 0 13 13 H 12 1.075694( 12) 10 117.793( 26) 1 -90.565( 39) 0 14 14 C 12 1.368991( 13) 10 120.523( 27) 1 69.348( 40) 0 15 15 H 14 1.075014( 14) 12 119.994( 28) 10 -174.647( 41) 0 16 16 H 14 1.072884( 15) 12 120.026( 29) 10 32.850( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.414190 3 1 0 0.537492 0.000000 3.345203 4 1 0 -0.980054 -0.438929 -0.068089 5 1 0 0.574957 -0.110673 -0.903928 6 1 0 -1.013711 -0.344231 2.485037 7 6 0 0.680287 -0.111683 1.231444 8 1 0 1.744536 0.044802 1.232545 9 1 0 -1.056473 1.952862 -0.973033 10 6 0 -0.500543 1.888636 -0.053409 11 1 0 0.480849 2.324017 -0.124320 12 6 0 -1.205494 2.062801 1.156713 13 1 0 -2.269630 1.906029 1.144316 14 6 0 -0.549315 2.012108 2.357127 15 1 0 -1.105329 2.059646 3.275954 16 1 0 0.462923 2.360006 2.430761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.414190 0.000000 3 H 3.388109 1.075027 0.000000 4 H 1.076011 2.704603 3.761139 0.000000 5 H 1.076991 3.369381 4.250737 1.795671 0.000000 6 H 2.705830 1.072904 1.806823 2.555104 3.750133 7 C 1.411283 1.368997 2.121519 2.133684 2.137968 8 H 2.136488 2.107534 2.433575 3.057619 2.440615 9 H 2.424169 4.050072 5.000156 2.558403 2.631447 10 C 1.954569 3.147465 4.024305 2.376490 2.424318 11 H 2.376495 3.475098 4.176345 3.125903 2.558194 12 C 2.654496 2.699929 3.476009 2.794569 3.484284 13 H 3.177047 3.224399 4.044352 2.937986 4.044016 14 C 3.147440 2.086524 2.491189 3.474881 4.050267 15 H 4.024397 2.491291 2.635488 4.176266 5.000506 16 H 3.419433 2.405036 2.532072 4.020009 4.151741 6 7 8 9 10 6 H 0.000000 7 C 2.120189 0.000000 8 H 3.054179 1.075692 0.000000 9 H 4.151712 3.484021 4.043627 0.000000 10 C 3.419466 2.654521 3.177072 1.076518 0.000000 11 H 4.020199 2.794728 2.938164 1.794835 1.075972 12 C 2.755908 2.879260 3.575018 2.137782 1.411271 13 H 2.904916 3.575020 4.425549 2.440719 2.136473 14 C 2.405069 2.699921 3.224396 3.369078 2.414190 15 H 2.532305 3.476078 4.044360 4.250610 3.388166 16 H 3.081605 2.755876 2.904896 3.749686 2.705838 11 12 13 14 15 11 H 0.000000 12 C 2.133784 0.000000 13 H 3.057661 1.075694 0.000000 14 C 2.704830 1.368991 2.107522 0.000000 15 H 3.761345 2.121610 2.433737 1.075014 0.000000 16 H 2.555398 2.120176 3.054158 1.072884 1.806649 16 16 H 0.000000 Interatomic angles: C1-C2-H3=150.0013 C2-C1-H4= 93.6281 C2-C1-H5=147.0672 H4-C1-H5=113.0302 C1-C2-H6= 93.7862 H3-C2-H6=114.5324 C1-C2-C7= 30.2369 H3-C2-C7=119.9842 H6-C2-C7=120.0253 C2-C7-H8=118.6127 C2-C1-H9=113.665 H4-C1-H9= 84.6218 H5-C1-H9= 88.771 C2-C1-C10= 91.5658 H4-C1-C10= 99.1594 H5-C1-C10=102.3026 H9-C1-C10= 25.713 C1-C10-H11= 99.1612 C1-C10-C12=102.9286 H11-C10-C12=117.5279 C10-C12-H13=117.7931 C10-C12-C14=120.5231 H13-C12-C14=118.6119 C12-C14-H15=119.9944 C12-C14-H16=120.0261 H15-C14-H16=114.5181 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.944173 1.211510 0.252301 2 6 0 -1.009878 -1.201767 0.261769 3 1 0 -1.302298 -2.126986 -0.200986 4 1 0 -0.836045 1.280873 1.320616 5 1 0 -1.301266 2.123747 -0.195157 6 1 0 -0.806667 -1.274050 1.312771 7 6 0 -1.412597 -0.009726 -0.277681 8 1 0 -1.805725 -0.004052 -1.278946 9 1 0 1.301145 2.123554 0.194679 10 6 0 0.944165 1.211548 -0.252201 11 1 0 0.836076 1.281237 -1.320460 12 6 0 1.412590 -0.009706 0.277705 13 1 0 1.805721 -0.004080 1.278971 14 6 0 1.009892 -1.201728 -0.261791 15 1 0 1.302404 -2.127052 0.200666 16 1 0 0.806661 -1.273979 -1.312770 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5890455 4.0316686 2.4702781 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7455186687 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.621819074 A.U. after 10 cycles Convg = 0.5154D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 29 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.37D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 61.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006446520 0.016460192 -0.003152620 2 6 0.006450926 -0.016457743 -0.001927042 3 1 0.000125706 -0.000119356 0.000190930 4 1 0.000263699 -0.000500503 -0.000178912 5 1 -0.000163627 -0.000122050 -0.000008033 6 1 -0.000055545 0.000736523 -0.000118601 7 6 -0.000031815 0.000277380 0.005020612 8 1 0.000123093 -0.000058795 0.000166160 9 1 -0.000076383 0.000104124 -0.000283068 10 6 0.006693451 -0.016596678 -0.001947341 11 1 -0.000211944 0.000494887 -0.000142282 12 6 -0.000080149 -0.000007639 0.005030442 13 1 -0.000127761 0.000070376 0.000158248 14 6 -0.006382507 0.016345385 -0.002890861 15 1 -0.000159092 0.000111726 0.000177831 16 1 0.000078466 -0.000737829 -0.000095463 ------------------------------------------------------------------- Cartesian Forces: Max 0.016596678 RMS 0.005267182 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009531( 1) 3 H 2 0.000228( 2) 1 -0.000027( 16) 4 H 1 -0.000025( 3) 2 0.000368( 17) 3 -0.000288( 30) 0 5 H 1 -0.000068( 4) 2 0.000244( 18) 3 0.000167( 31) 0 6 H 2 -0.000192( 5) 1 -0.000215( 19) 4 -0.001447( 32) 0 7 C 2 -0.015385( 6) 1 -0.009472( 20) 4 0.000589( 33) 0 8 H 7 0.000113( 7) 2 -0.000305( 21) 1 0.000185( 34) 0 9 H 1 0.000231( 8) 7 0.000868( 22) 2 0.000313( 35) 0 10 C 1 -0.000268( 9) 7 0.065305( 23) 2 0.031623( 36) 0 11 H 10 0.000016( 10) 1 0.001099( 24) 7 0.000266( 37) 0 12 C 10 0.007321( 11) 1 0.066752( 25) 7 -0.003870( 38) 0 13 H 12 0.000114( 12) 10 0.000356( 26) 1 -0.000092( 39) 0 14 C 12 -0.006143( 13) 10 0.017504( 27) 1 0.031220( 40) 0 15 H 14 0.000239( 14) 12 -0.000103( 28) 10 -0.000172( 41) 0 16 H 14 -0.000172( 15) 12 0.000157( 29) 10 -0.001271( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.066752307 RMS 0.016570567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 4 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39898 B2 0.00285 0.39512 B3 -0.00048 -0.00003 0.39072 B4 0.00787 0.00019 0.00300 0.39016 B5 0.00086 0.00303 0.00057 -0.00005 0.39834 B6 -0.18682 0.00004 0.00749 -0.00957 0.00443 B7 -0.00003 0.00113 -0.00035 0.00110 -0.00030 B8 -0.00282 0.00008 0.00042 0.00060 0.00012 B9 0.03852 0.00065 0.00162 0.00116 -0.00029 B10 -0.00096 -0.00002 -0.00046 0.00069 0.00001 B11 -0.08096 -0.00026 -0.00076 -0.00063 0.00245 B12 -0.00023 -0.00008 0.00036 -0.00004 0.00029 B13 0.02805 -0.00118 0.00141 -0.00008 -0.00023 B14 0.00001 0.00056 -0.00002 0.00002 0.00068 B15 0.00258 0.00068 0.00001 -0.00003 -0.00037 A1 0.00672 0.00131 0.00029 0.00152 -0.02023 A2 0.00583 -0.00064 -0.00191 -0.02007 0.00172 A3 0.07852 0.00195 -0.01658 0.00286 -0.00008 A4 0.00036 -0.02170 0.00155 -0.00060 -0.00231 A5 0.63557 -0.03449 0.03071 -0.01548 0.02815 A6 -0.00297 -0.00169 -0.00430 0.00131 0.00503 A7 0.00680 -0.00015 0.00248 0.00139 -0.00058 A8 -0.00875 0.00310 -0.00634 -0.00482 0.00626 A9 -0.01690 0.00003 0.00026 0.00009 0.00010 A10 -0.14998 0.00262 -0.00590 0.00136 0.00427 A11 0.00015 0.00023 0.00046 -0.00026 0.00003 A12 -0.06929 0.00163 -0.00080 0.00021 0.00228 A13 -0.00085 -0.00038 -0.00003 -0.00005 -0.00011 A14 -0.00179 -0.00020 -0.00019 0.00005 0.00055 D1 -0.01020 0.00449 0.00609 0.00524 0.00248 D2 -0.01408 -0.00030 -0.00715 -0.00513 0.00085 D3 0.01632 -0.00435 -0.00192 -0.00005 -0.01455 D4 0.02039 -0.00012 0.00828 0.00279 0.01375 D5 0.00149 -0.00059 0.00146 -0.00053 0.00068 D6 -0.00422 0.00001 -0.00017 -0.00054 0.00003 D7 -0.01064 0.00136 -0.00234 -0.00329 -0.00595 D8 -0.00125 0.00002 0.00060 -0.00020 -0.00013 D9 -0.04027 -0.00216 -0.00366 0.00084 -0.00366 D10 0.00129 0.00005 -0.00077 0.00001 -0.00100 D11 -0.11817 -0.00032 -0.00256 -0.00045 0.00305 D12 -0.00192 -0.00021 -0.00025 -0.00019 0.00000 D13 0.00325 -0.00009 0.00022 0.00004 -0.00030 B6 B7 B8 B9 B10 B6 0.60070 B7 0.01297 0.38913 B8 0.00522 0.00014 0.17172 B9 -0.03921 -0.00017 -0.07310 0.19551 B10 0.00233 0.00036 -0.00035 0.00385 0.39080 B11 0.09374 -0.00028 -0.01104 0.04820 0.00432 B12 0.00015 -0.00005 0.00080 -0.00036 -0.00035 B13 -0.07581 0.00003 0.00345 -0.00807 0.00220 B14 -0.00147 -0.00008 -0.00038 0.00130 -0.00003 B15 -0.00226 0.00029 0.00054 -0.00083 0.00057 A1 0.03052 -0.00197 -0.00017 -0.00235 0.00000 A2 0.02539 0.00484 -0.00101 0.00396 0.00060 A3 -0.08635 -0.00172 0.00020 -0.00870 -0.00003 A4 0.03491 0.00492 0.00003 0.00648 -0.00011 A5 -0.19165 0.05609 -0.00713 0.02527 0.00016 A6 0.00779 0.00199 0.00044 -0.00103 -0.00014 A7 -0.01721 -0.00072 0.76269 -0.18614 0.01626 A8 0.13313 0.00061 -0.76400 0.50605 -0.02290 A9 0.02437 0.00103 0.00111 0.03243 -0.01240 A10 0.22486 -0.00051 -0.00295 0.34709 -0.00935 A11 0.00045 0.00002 -0.00061 -0.00013 0.00461 A12 0.05391 0.00006 -0.00530 0.05869 -0.00403 A13 0.00852 0.00026 0.00045 -0.00356 0.00009 A14 0.00205 -0.00007 0.00016 -0.00460 0.00201 D1 0.00855 0.00016 0.00081 -0.01883 -0.00013 D2 0.02066 -0.00021 -0.00133 0.01248 -0.00002 D3 -0.04165 -0.00230 0.00141 0.03591 0.00030 D4 0.01041 0.00439 0.00127 -0.05931 -0.00045 D5 0.00413 0.00601 -0.00020 -0.00156 0.00086 D6 0.00630 0.00062 -0.03952 0.01608 -0.03668 D7 0.10820 0.00002 0.03377 0.13841 0.03377 D8 0.00031 0.00012 0.00231 -0.00973 -0.00239 D9 0.08033 0.00140 -0.00389 -0.00420 -0.02059 D10 -0.00113 0.00000 0.00557 -0.00499 -0.00010 D11 0.17329 0.00108 0.00253 0.12740 -0.00278 D12 0.03312 -0.00024 -0.00089 -0.01062 -0.00187 D13 -0.01385 0.00088 0.00085 0.03180 -0.00124 B11 B12 B13 B14 B15 B11 0.45178 B12 0.00592 0.38912 B13 0.08261 0.00681 0.53217 B14 0.00086 0.00113 0.00418 0.39515 B15 0.00215 -0.00030 0.00373 0.00303 0.39839 A1 0.00026 0.00028 0.00350 -0.00036 -0.00011 A2 -0.00062 0.00009 -0.00108 0.00002 -0.00014 A3 0.00093 0.00014 -0.00238 -0.00006 -0.00013 A4 -0.00050 0.00021 -0.00313 -0.00022 0.00043 A5 -0.06311 -0.00074 0.04681 -0.00245 0.00232 A6 0.00017 -0.00002 -0.00128 -0.00024 0.00035 A7 0.06281 0.00330 -0.00600 0.00262 -0.00216 A8 -0.21524 -0.00456 0.12638 -0.00005 0.00619 A9 -0.04013 -0.00244 0.01594 0.00001 -0.00175 A10 -0.09127 -0.00155 0.16583 0.00206 0.00525 A11 0.03805 0.00044 -0.03903 0.00136 -0.00447 A12 0.09089 -0.02342 0.08481 0.01047 -0.00870 A13 0.00032 -0.00197 0.03927 0.00209 -0.01952 A14 -0.00475 0.00536 0.04262 -0.01968 0.00176 D1 0.00469 -0.00042 0.01185 -0.00022 -0.00018 D2 -0.00435 0.00029 0.00522 0.00008 0.00017 D3 0.00727 0.00099 -0.01620 -0.00005 -0.00049 D4 0.00611 -0.00160 -0.00879 0.00023 0.00057 D5 -0.00102 0.00001 0.00020 0.00002 0.00095 D6 0.05647 -0.00320 0.01867 0.00268 0.00103 D7 -0.17228 0.00470 0.06039 -0.00306 0.00077 D8 0.03497 0.00469 -0.00178 -0.00063 0.00163 D9 -0.01698 -0.00519 0.03541 0.00005 -0.00491 D10 0.00340 -0.00630 -0.01069 0.00107 -0.00215 D11 -0.02470 0.00722 0.12418 -0.00004 -0.00142 D12 -0.03116 0.00007 0.00519 0.00712 0.00741 D13 0.01430 -0.00075 -0.01706 -0.00878 -0.01270 A1 A2 A3 A4 A5 A1 0.26768 A2 0.00061 0.26784 A3 0.00567 0.09599 0.26136 A4 0.11548 0.00144 0.00015 0.26869 A5 -0.17473 0.17359 -0.05345 0.12553 3.47280 A6 -0.00390 -0.01884 0.00636 0.01789 -0.28189 A7 0.00048 0.00231 -0.00325 0.00025 0.01498 A8 -0.02065 0.00260 0.02904 0.01496 -0.30250 A9 0.00012 -0.00083 0.00358 -0.00013 -0.02717 A10 -0.00966 0.01128 -0.00291 0.01946 -0.29916 A11 -0.00045 -0.00049 0.00078 0.00009 -0.00460 A12 -0.00528 -0.00095 -0.00216 -0.00138 -0.12949 A13 0.00167 0.00019 0.00037 0.00009 0.00857 A14 -0.00064 0.00004 0.00034 -0.00062 -0.00834 D1 -0.00721 -0.04561 -0.01303 -0.02377 0.00523 D2 0.00071 0.04432 0.01240 0.00124 0.00047 D3 0.02272 0.00019 -0.00077 -0.00514 0.00715 D4 -0.01572 0.04902 -0.02405 0.02772 0.09740 D5 0.00337 0.00153 0.00378 -0.00235 0.05722 D6 0.00023 -0.00168 0.00301 0.00026 -0.00136 D7 -0.00106 0.01220 0.03198 0.02458 -0.07934 D8 0.00016 -0.00016 0.00019 -0.00008 -0.00180 D9 0.00963 0.00445 -0.00072 0.00673 0.17012 D10 -0.00007 0.00077 -0.00002 0.00101 -0.00163 D11 -0.00176 -0.00010 0.00028 0.00506 -0.03475 D12 0.00045 0.00029 0.00076 0.00302 0.02439 D13 0.00122 -0.00035 -0.00059 -0.00024 0.02662 A6 A7 A8 A9 A10 A6 0.29829 A7 -0.00024 5.54182 A8 0.00296 -5.53600 6.57818 A9 -0.00137 -0.04072 -0.00068 0.20490 A10 -0.00046 -0.05188 0.57377 0.00297 0.96565 A11 0.00036 -0.00673 0.00458 -0.00857 -0.01127 A12 -0.00315 0.05773 -0.06724 -0.00572 0.13952 A13 0.00054 0.00795 -0.02492 0.00014 -0.03676 A14 -0.00071 -0.00371 -0.02811 -0.00104 -0.02760 D1 0.00334 -0.00485 -0.02332 0.00318 -0.03515 D2 -0.00213 0.00606 -0.05768 -0.00453 -0.00733 D3 -0.00456 -0.00479 0.15807 0.00435 0.18870 D4 -0.01380 -0.00332 -0.01800 -0.02183 -0.11370 D5 -0.02609 0.00025 -0.00810 0.00017 -0.00576 D6 -0.00083 -0.16040 0.16388 0.07788 -0.10411 D7 0.00165 0.17579 0.13976 -0.07559 0.33283 D8 0.00011 -0.11047 0.12559 -0.00591 -0.04008 D9 0.00346 0.14705 -0.18039 0.05582 -0.03304 D10 -0.00027 -0.01929 0.02482 -0.02018 0.00342 D11 0.00162 -0.00981 0.26610 -0.02617 0.30371 D12 0.00076 0.00322 -0.07344 -0.00053 -0.13669 D13 0.00068 -0.00406 0.16276 0.00676 0.13617 A11 A12 A13 A14 D1 A11 0.29779 A12 0.14140 0.55561 A13 0.00559 0.00925 0.26440 A14 -0.02163 -0.01863 0.10072 0.26531 D1 -0.00017 -0.00672 0.00042 0.00135 0.09998 D2 -0.00033 -0.00195 -0.00028 -0.00051 -0.05769 D3 -0.00092 -0.01273 0.00209 -0.00142 -0.00907 D4 -0.00024 0.02793 -0.00238 0.00138 -0.07262 D5 0.00032 -0.00243 -0.00011 -0.00086 0.01873 D6 -0.00788 0.04371 0.00928 0.00179 0.00117 D7 0.00588 -0.17685 -0.01297 -0.02942 0.03562 D8 0.01778 -0.00148 0.00036 0.00128 0.00161 D9 -0.02738 -0.11508 0.01933 -0.02694 0.02170 D10 0.02756 0.03299 -0.00422 0.00500 -0.00006 D11 -0.03018 -0.01116 0.00068 -0.03872 -0.00533 D12 0.00551 -0.08189 -0.01916 -0.04224 -0.00080 D13 0.00967 0.01240 0.04390 0.01401 0.00130 D2 D3 D4 D5 D6 D2 0.05670 D3 0.00124 0.18694 D4 0.03851 -0.18565 0.45140 D5 -0.00684 0.03212 -0.06720 0.09820 D6 -0.00123 0.00145 -0.00213 0.00017 0.83109 D7 -0.05292 0.21524 -0.34814 -0.00700 -0.83847 D8 -0.00149 -0.00023 -0.00109 -0.00085 0.21685 D9 0.00340 0.12050 -0.15039 -0.00235 0.24082 D10 0.00008 -0.00023 0.00000 -0.00172 0.00087 D11 -0.00676 0.12115 -0.09859 -0.00419 0.00348 D12 -0.00100 0.00510 -0.00198 -0.00029 -0.00489 D13 0.00163 0.00401 -0.00889 -0.00026 0.00086 D7 D8 D9 D10 D11 D7 1.49195 D8 -0.21469 0.26060 D9 0.08915 -0.13756 0.72624 D10 0.00465 0.00336 -0.00141 0.09983 D11 0.25310 0.00653 0.32506 -0.06612 0.55866 D12 -0.01600 -0.00227 0.04233 -0.01990 -0.01166 D13 0.10177 0.00074 0.10098 -0.02504 0.20807 D12 D13 D12 0.12636 D13 -0.02427 0.14324 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 138.57425 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 49 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.56216 0.00000 0.00000 0.00000 0.00000 4.56216 B2 2.03151 0.00000 0.00000 0.00000 0.00000 2.03151 B3 2.03337 0.00000 0.00000 0.00000 0.00000 2.03337 B4 2.03522 0.00000 0.00000 0.00000 0.00000 2.03522 B5 2.02750 0.00000 0.00000 0.00000 0.00000 2.02750 B6 2.58703 0.00000 0.00000 0.00000 0.00000 2.58703 B7 2.03276 0.00000 0.00000 0.00000 0.00000 2.03277 B8 4.58102 0.00001 0.00000 0.00000 0.00001 4.58102 B9 3.69360 0.00000 -0.00001 0.00000 -0.00001 3.69359 B10 2.03329 0.00000 0.00000 0.00000 0.00000 2.03329 B11 2.66691 0.00000 0.00000 0.00000 0.00000 2.66692 B12 2.03277 0.00000 0.00000 0.00000 0.00000 2.03277 B13 2.58702 0.00000 0.00000 0.00000 0.00000 2.58702 B14 2.03148 0.00000 0.00000 0.00000 0.00000 2.03148 B15 2.02746 0.00000 0.00000 0.00000 0.00000 2.02746 A1 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 A2 1.63412 0.00000 0.00000 0.00000 0.00000 1.63412 A3 2.56681 0.00000 0.00000 0.00000 0.00000 2.56680 A4 1.63688 0.00000 0.00000 0.00000 0.00000 1.63688 A5 0.52773 0.00000 0.00000 0.00000 0.00000 0.52773 A6 2.07018 0.00000 0.00000 0.00000 0.00000 2.07018 A7 2.24473 0.00001 0.00000 0.00000 0.00000 2.24474 A8 1.79646 0.00000 0.00000 0.00000 0.00000 1.79646 A9 1.73069 0.00000 0.00000 0.00000 0.00000 1.73069 A10 1.79644 0.00000 0.00000 0.00000 0.00000 1.79645 A11 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 A12 2.10353 0.00000 0.00000 0.00000 0.00000 2.10353 A13 2.09430 0.00000 0.00000 0.00000 0.00000 2.09430 A14 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 D1 2.72052 0.00000 0.00000 0.00000 0.00000 2.72052 D2 0.19016 0.00000 0.00001 0.00000 0.00001 0.19018 D3 -0.09372 0.00000 -0.00001 0.00000 -0.00001 -0.09373 D4 2.55780 0.00000 0.00000 0.00000 0.00000 2.55780 D5 2.78819 0.00000 0.00000 0.00000 0.00000 2.78819 D6 1.18635 0.00000 0.00000 0.00000 0.00000 1.18635 D7 1.21035 0.00000 0.00000 0.00000 0.00000 1.21036 D8 1.15829 0.00000 0.00000 0.00000 0.00000 1.15829 D9 -0.95626 0.00000 0.00000 0.00000 0.00000 -0.95626 D10 -1.58066 0.00000 0.00000 0.00000 0.00000 -1.58066 D11 1.21034 0.00000 0.00000 0.00000 0.00000 1.21034 D12 -3.04817 0.00000 0.00000 0.00000 0.00000 -3.04817 D13 0.57334 0.00000 0.00000 0.00000 0.00000 0.57334 Item Value Threshold Pt 4 Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in energy=-8.962287D-11 Optimization completed. -- Optimized point # 4 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4142 -DE/DX = 0.0095 ! ! B2 1.075 -DE/DX = 0.0002 ! ! B3 1.076 -DE/DX = 0.0 ! ! B4 1.077 -DE/DX = -0.0001 ! ! B5 1.0729 -DE/DX = -0.0002 ! ! B6 1.369 -DE/DX = -0.0154 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.4242 -DE/DX = 0.0002 ! ! B9 1.9546 -DE/DX = -0.0003 ! ! B10 1.076 -DE/DX = 0.0 ! ! B11 1.4113 -DE/DX = 0.0073 ! ! B12 1.0757 -DE/DX = 0.0001 ! ! B13 1.369 -DE/DX = -0.0061 ! ! B14 1.075 -DE/DX = 0.0002 ! ! B15 1.0729 -DE/DX = -0.0002 ! ! A1 150.0014 -DE/DX = 0.0 ! ! A2 93.628 -DE/DX = 0.0004 ! ! A3 147.0671 -DE/DX = 0.0002 ! ! A4 93.7862 -DE/DX = -0.0002 ! ! A5 30.2369 -DE/DX = -0.0095 ! ! A6 118.6127 -DE/DX = -0.0003 ! ! A7 128.6138 -DE/DX = 0.0009 ! ! A8 102.9296 -DE/DX = 0.0653 ! ! A9 99.1614 -DE/DX = 0.0011 ! ! A10 102.9287 -DE/DX = 0.0668 ! ! A11 117.7931 -DE/DX = 0.0004 ! ! A12 120.5231 -DE/DX = 0.0175 ! ! A13 119.9945 -DE/DX = -0.0001 ! ! A14 120.0262 -DE/DX = 0.0002 ! ! D1 155.8743 -DE/DX = -0.0003 ! ! D2 10.8962 -DE/DX = 0.0002 ! ! D3 -5.3701 -DE/DX = -0.0014 ! ! D4 146.5509 -DE/DX = 0.0006 ! ! D5 159.7513 -DE/DX = 0.0002 ! ! D6 67.9727 -DE/DX = 0.0003 ! ! D7 69.3483 -DE/DX = 0.0316 ! ! D8 66.3651 -DE/DX = 0.0003 ! ! D9 -54.7896 -DE/DX = -0.0039 ! ! D10 -90.565 -DE/DX = -0.0001 ! ! D11 69.3476 -DE/DX = 0.0312 ! ! D12 -174.6471 -DE/DX = -0.0002 ! ! D13 32.8499 -DE/DX = -0.0013 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.92783 NET REACTION COORDINATE UP TO THIS POINT = 0.39549 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.414699( 1) 3 3 H 2 1.075510( 2) 1 150.270( 16) 4 4 H 1 1.076157( 3) 2 93.588( 17) 3 156.539( 30) 0 5 5 H 1 1.077687( 4) 2 146.700( 18) 3 13.258( 31) 0 6 6 H 2 1.072348( 5) 1 93.784( 19) 4 -6.537( 32) 0 7 7 C 2 1.364600( 6) 1 30.339( 20) 4 146.009( 33) 0 8 8 H 7 1.076248( 7) 2 118.705( 21) 1 159.786( 34) 0 9 9 H 1 2.418123( 8) 7 128.939( 22) 2 68.124( 35) 0 10 10 C 1 1.939897( 9) 7 103.162( 23) 2 69.551( 36) 0 11 11 H 10 1.076253( 10) 1 99.749( 24) 7 66.369( 37) 0 12 12 C 10 1.416008( 11) 1 103.167( 25) 7 -54.757( 38) 0 13 13 H 12 1.076251( 12) 10 117.709( 26) 1 -90.428( 39) 0 14 14 C 12 1.364602( 13) 10 120.529( 27) 1 69.554( 40) 0 15 15 H 14 1.075553( 14) 12 120.209( 28) 10 -173.982( 41) 0 16 16 H 14 1.072417( 15) 12 120.276( 29) 10 32.187( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.414699 3 1 0 0.533362 0.000000 3.348641 4 1 0 -0.985259 -0.427600 -0.067353 5 1 0 0.575910 -0.135692 -0.900736 6 1 0 -1.023671 -0.311482 2.485461 7 6 0 0.677668 -0.125974 1.236977 8 1 0 1.745637 0.007265 1.238289 9 1 0 -1.010187 1.963091 -0.986465 10 6 0 -0.454694 1.884749 -0.064613 11 1 0 0.532279 2.308001 -0.135777 12 6 0 -1.160932 2.087861 1.145781 13 1 0 -2.228743 1.954198 1.130621 14 6 0 -0.510946 2.036781 2.344550 15 1 0 -1.065932 2.095229 3.264000 16 1 0 0.511105 2.352849 2.419321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.414699 0.000000 3 H 3.390851 1.075510 0.000000 4 H 1.076157 2.704470 3.762720 0.000000 5 H 1.077687 3.367817 4.251756 1.793596 0.000000 6 H 2.706000 1.072348 1.807333 2.555742 3.749118 7 C 1.416056 1.364600 2.120335 2.134849 2.140155 8 H 2.140248 2.105051 2.433772 3.058038 2.442156 9 H 2.418123 4.054889 5.002941 2.561405 2.632099 10 C 1.939897 3.147382 4.022292 2.372439 2.417318 11 H 2.372472 3.480678 4.179478 3.129076 2.560996 12 C 2.649479 2.705010 3.475973 2.798231 3.485547 13 H 3.172458 3.230332 4.045704 2.941829 4.044765 14 C 3.147453 2.101063 2.499451 3.480722 4.053736 15 H 4.022424 2.499502 2.637212 4.179604 5.001768 16 H 3.413245 2.407727 2.529828 4.019148 4.149677 6 7 8 9 10 6 H 0.000000 7 C 2.118415 0.000000 8 H 3.053867 1.076248 0.000000 9 H 4.150679 3.486652 4.045906 0.000000 10 C 3.413215 2.649412 3.172374 1.079130 0.000000 11 H 4.019148 2.798182 2.941714 1.794947 1.076253 12 C 2.751441 2.879206 3.575692 2.141206 1.416008 13 H 2.901912 3.575703 4.426944 2.442747 2.140247 14 C 2.407713 2.705001 3.230312 3.369026 2.414611 15 H 2.529855 3.476019 4.045740 4.252885 3.390808 16 H 3.075479 2.751408 2.901839 3.750417 2.705885 11 12 13 14 15 11 H 0.000000 12 C 2.134903 0.000000 13 H 3.058133 1.076251 0.000000 14 C 2.704422 1.364602 2.105058 0.000000 15 H 3.762716 2.120362 2.433788 1.075553 0.000000 16 H 2.555579 2.118450 3.053921 1.072417 1.807456 16 16 H 0.000000 Interatomic angles: C1-C2-H3=150.2699 C2-C1-H4= 93.5883 C2-C1-H5=146.6997 H4-C1-H5=112.7628 C1-C2-H6= 93.7835 H3-C2-H6=114.5888 C1-C2-C7= 30.3389 H3-C2-C7=120.2103 H6-C2-C7=120.2782 C2-C7-H8=118.7052 C2-C1-H9=114.0759 H4-C1-H9= 85.0991 H5-C1-H9= 89.1119 C2-C1-C10= 91.9087 H4-C1-C10= 99.751 H5-C1-C10=102.6943 H9-C1-C10= 25.8088 C1-C10-H11= 99.7495 C1-C10-C12=103.1672 H11-C10-C12=117.2252 C10-C12-H13=117.7094 C10-C12-C14=120.5294 H13-C12-C14=118.7056 C12-C14-H15=120.2094 C12-C14-H16=120.276 H15-C14-H16=114.5916 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936285 1.213052 -0.251222 2 6 0 1.017657 -1.200247 -0.262989 3 1 0 1.304191 -2.127331 0.200839 4 1 0 0.838110 1.282348 -1.320649 5 1 0 1.300424 2.124418 0.194003 6 1 0 0.803861 -1.273148 -1.311277 7 6 0 1.412595 -0.011160 0.277595 8 1 0 1.806428 -0.004078 1.279172 9 1 0 -1.302845 2.124314 -0.194504 10 6 0 -0.937381 1.212076 0.251343 11 1 0 -0.839238 1.281376 1.320870 12 6 0 -1.412577 -0.012464 -0.277590 13 1 0 -1.806430 -0.005692 -1.279164 14 6 0 -1.016520 -1.201210 0.262928 15 1 0 -1.302233 -2.128565 -0.200962 16 1 0 -0.802619 -1.273923 1.311278 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5884650 4.0308926 2.4697115 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7336588795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.622972062 A.U. after 13 cycles Convg = 0.4669D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 29 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.07D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 60.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006905429 0.019608278 -0.004277296 2 6 0.007392731 -0.019595732 -0.001169411 3 1 0.000026504 -0.000184484 -0.000239729 4 1 0.000071993 -0.000569351 -0.000121252 5 1 -0.000268292 -0.000030731 0.000310359 6 1 -0.000280244 0.000819267 -0.000233968 7 6 0.000661131 0.000429738 0.005531908 8 1 -0.000276651 -0.000152027 0.000200131 9 1 0.000818960 -0.000002010 0.001204843 10 6 0.006532397 -0.019766983 -0.003770904 11 1 -0.000151285 0.000542178 -0.000186855 12 6 -0.000815851 -0.000079370 0.005552887 13 1 0.000278290 0.000165789 0.000194612 14 6 -0.007318083 0.019492705 -0.002547074 15 1 0.000000535 0.000167497 -0.000276710 16 1 0.000233293 -0.000844765 -0.000171540 ------------------------------------------------------------------- Cartesian Forces: Max 0.019766983 RMS 0.006201326 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.011453( 1) 3 H 2 -0.000195( 2) 1 -0.000288( 16) 4 H 1 0.000168( 3) 2 0.000226( 17) 3 -0.000288( 30) 0 5 H 1 -0.000399( 4) 2 0.000085( 18) 3 0.000102( 31) 0 6 H 2 0.000014( 5) 1 -0.000477( 19) 4 -0.001750( 32) 0 7 C 2 -0.017812( 6) 1 -0.011237( 20) 4 0.000920( 33) 0 8 H 7 -0.000293( 7) 2 -0.000360( 21) 1 0.000267( 34) 0 9 H 1 -0.000835( 8) 7 -0.005403( 22) 2 0.000582( 35) 0 10 C 1 0.000017( 9) 7 0.084322( 23) 2 0.037122( 36) 0 11 H 10 0.000087( 10) 1 0.001143( 24) 7 0.000339( 37) 0 12 C 10 0.008865( 11) 1 0.079482( 25) 7 -0.004980( 38) 0 13 H 12 -0.000299( 12) 10 0.000438( 26) 1 -0.000149( 39) 0 14 C 12 -0.006710( 13) 10 0.021067( 27) 1 0.037009( 40) 0 15 H 14 -0.000228( 14) 12 -0.000316( 28) 10 -0.000297( 41) 0 16 H 14 -0.000039( 15) 12 0.000027( 29) 10 -0.001561( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.084322152 RMS 0.020343319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 5 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39039 B2 0.00262 0.39396 B3 -0.00041 -0.00003 0.39033 B4 0.00775 0.00019 0.00303 0.38846 B5 0.00078 0.00307 0.00057 -0.00005 0.39966 B6 -0.18428 0.00036 0.00737 -0.00938 0.00459 B7 0.00000 0.00114 -0.00036 0.00110 -0.00029 B8 -0.00256 0.00007 0.00043 0.00062 0.00011 B9 0.03894 0.00058 0.00176 0.00124 -0.00053 B10 -0.00098 -0.00002 -0.00047 0.00069 0.00001 B11 -0.07696 -0.00024 -0.00077 -0.00062 0.00241 B12 -0.00025 -0.00008 0.00036 -0.00004 0.00029 B13 0.02794 -0.00106 0.00138 -0.00008 -0.00012 B14 0.00001 0.00055 -0.00002 0.00002 0.00068 B15 0.00255 0.00068 0.00001 -0.00003 -0.00036 A1 0.00801 0.00108 0.00035 0.00148 -0.02052 A2 0.00634 -0.00064 -0.00190 -0.01994 0.00174 A3 0.07908 0.00200 -0.01613 0.00293 -0.00010 A4 0.00052 -0.02191 0.00153 -0.00060 -0.00237 A5 0.62335 -0.03441 0.03039 -0.01528 0.02839 A6 -0.00320 -0.00171 -0.00429 0.00130 0.00507 A7 0.00599 -0.00014 0.00246 0.00137 -0.00058 A8 -0.00639 0.00234 -0.00662 -0.00515 0.00537 A9 -0.01610 0.00004 0.00040 0.00010 0.00008 A10 -0.13768 0.00224 -0.00579 0.00137 0.00305 A11 0.00016 0.00023 0.00048 -0.00026 0.00004 A12 -0.06598 0.00151 -0.00082 0.00021 0.00231 A13 -0.00087 -0.00038 -0.00002 -0.00004 -0.00012 A14 -0.00178 -0.00020 -0.00019 0.00005 0.00053 D1 -0.00906 0.00436 0.00647 0.00530 0.00209 D2 -0.01354 -0.00032 -0.00754 -0.00521 0.00082 D3 0.01707 -0.00394 -0.00195 -0.00006 -0.01467 D4 0.01717 -0.00041 0.00763 0.00310 0.01424 D5 0.00121 -0.00064 0.00137 -0.00047 0.00073 D6 -0.00405 0.00000 -0.00017 -0.00053 0.00002 D7 -0.00396 0.00126 -0.00156 -0.00379 -0.00725 D8 -0.00122 0.00002 0.00061 -0.00020 -0.00013 D9 -0.03387 -0.00190 -0.00350 0.00081 -0.00430 D10 0.00137 0.00005 -0.00074 0.00002 -0.00101 D11 -0.10925 -0.00045 -0.00253 -0.00049 0.00242 D12 -0.00203 -0.00019 -0.00024 -0.00019 -0.00002 D13 0.00364 -0.00010 0.00023 0.00004 -0.00033 B6 B7 B8 B9 B10 B6 0.61515 B7 0.01299 0.38783 B8 0.00485 0.00015 0.17292 B9 -0.03986 -0.00017 -0.07480 0.19863 B10 0.00231 0.00036 -0.00042 0.00412 0.39011 B11 0.08997 -0.00030 -0.01084 0.04857 0.00431 B12 0.00015 -0.00005 0.00080 -0.00034 -0.00035 B13 -0.07240 0.00002 0.00322 -0.00814 0.00218 B14 -0.00133 -0.00008 -0.00040 0.00126 -0.00003 B15 -0.00213 0.00029 0.00050 -0.00103 0.00057 A1 0.02899 -0.00199 -0.00013 -0.00191 0.00001 A2 0.02492 0.00483 -0.00095 0.00344 0.00060 A3 -0.08717 -0.00169 0.00028 -0.00949 -0.00003 A4 0.03469 0.00493 0.00005 0.00677 -0.00011 A5 -0.19123 0.05573 -0.00674 0.02374 0.00018 A6 0.00821 0.00216 0.00041 -0.00105 -0.00017 A7 -0.01605 -0.00074 0.74894 -0.18419 0.01669 A8 0.12054 0.00068 -0.74922 0.50444 -0.02332 A9 0.02293 0.00103 0.00119 0.03197 -0.01206 A10 0.20756 -0.00056 -0.00293 0.34874 -0.00955 A11 0.00044 0.00002 -0.00051 -0.00019 0.00457 A12 0.05395 0.00005 -0.00528 0.06017 -0.00401 A13 0.00766 0.00027 0.00041 -0.00312 0.00012 A14 0.00192 -0.00005 0.00014 -0.00402 0.00200 D1 0.00759 0.00015 0.00088 -0.01883 -0.00013 D2 0.01999 -0.00023 -0.00135 0.01286 -0.00001 D3 -0.04208 -0.00230 0.00139 0.03558 0.00030 D4 0.01395 0.00438 0.00122 -0.05881 -0.00060 D5 0.00440 0.00596 -0.00022 -0.00156 0.00084 D6 0.00602 0.00062 -0.03981 0.01605 -0.03608 D7 0.09228 0.00000 0.03440 0.13809 0.03335 D8 0.00024 0.00012 0.00282 -0.01065 -0.00236 D9 0.06999 0.00137 -0.00446 -0.00474 -0.02026 D10 -0.00135 0.00000 0.00512 -0.00444 -0.00003 D11 0.16007 0.00105 0.00215 0.12855 -0.00268 D12 0.03135 -0.00022 -0.00083 -0.01002 -0.00189 D13 -0.01420 0.00087 0.00084 0.03152 -0.00127 B11 B12 B13 B14 B15 B11 0.44210 B12 0.00587 0.38783 B13 0.07890 0.00689 0.54567 B14 0.00068 0.00114 0.00428 0.39387 B15 0.00208 -0.00029 0.00381 0.00307 0.39950 A1 0.00016 0.00029 0.00248 -0.00035 -0.00011 A2 -0.00048 0.00007 -0.00120 0.00002 -0.00014 A3 0.00089 0.00012 -0.00245 -0.00007 -0.00014 A4 -0.00037 0.00022 -0.00321 -0.00023 0.00041 A5 -0.05968 -0.00075 0.04284 -0.00223 0.00217 A6 0.00012 -0.00002 -0.00121 -0.00024 0.00034 A7 0.06277 0.00329 -0.00497 0.00273 -0.00208 A8 -0.20417 -0.00461 0.11858 -0.00054 0.00490 A9 -0.03930 -0.00246 0.01511 0.00002 -0.00174 A10 -0.08771 -0.00156 0.15298 0.00128 0.00431 A11 0.03789 0.00025 -0.03921 0.00137 -0.00450 A12 0.08738 -0.02348 0.08000 0.01007 -0.00890 A13 0.00102 -0.00200 0.03919 0.00195 -0.01977 A14 -0.00463 0.00536 0.04230 -0.02003 0.00169 D1 0.00426 -0.00042 0.01093 -0.00021 -0.00019 D2 -0.00405 0.00031 0.00502 0.00008 0.00017 D3 0.00733 0.00098 -0.01590 -0.00005 -0.00051 D4 0.00568 -0.00159 -0.00731 0.00022 0.00062 D5 -0.00108 0.00001 0.00034 0.00002 0.00095 D6 0.05590 -0.00315 0.01840 0.00267 0.00099 D7 -0.16422 0.00460 0.05521 -0.00316 0.00017 D8 0.03499 0.00466 -0.00179 -0.00063 0.00164 D9 -0.01367 -0.00518 0.03275 0.00032 -0.00557 D10 0.00371 -0.00631 -0.01082 0.00112 -0.00220 D11 -0.02076 0.00717 0.11554 -0.00023 -0.00278 D12 -0.02931 0.00004 0.00493 0.00691 0.00694 D13 0.01452 -0.00077 -0.01667 -0.00838 -0.01278 A1 A2 A3 A4 A5 A1 0.26839 A2 0.00066 0.26790 A3 0.00568 0.09344 0.26090 A4 0.11698 0.00141 0.00009 0.26895 A5 -0.17469 0.17339 -0.05448 0.12620 3.38650 A6 -0.00387 -0.01894 0.00645 0.01785 -0.28084 A7 0.00037 0.00213 -0.00366 0.00021 0.01397 A8 -0.01558 0.00360 0.03168 0.01631 -0.28553 A9 0.00019 -0.00099 0.00378 -0.00012 -0.02603 A10 -0.00729 0.01137 -0.00357 0.02089 -0.29077 A11 -0.00041 -0.00049 0.00080 0.00009 -0.00450 A12 -0.00467 -0.00090 -0.00220 -0.00131 -0.12029 A13 0.00166 0.00018 0.00035 0.00008 0.00766 A14 -0.00065 0.00004 0.00035 -0.00067 -0.00733 D1 -0.00633 -0.04786 -0.01317 -0.02139 0.00249 D2 0.00073 0.04656 0.01252 0.00122 0.00092 D3 0.02077 0.00005 -0.00088 -0.00545 0.00491 D4 -0.01471 0.05138 -0.02485 0.02559 0.10164 D5 0.00287 0.00143 0.00375 -0.00207 0.05639 D6 0.00023 -0.00164 0.00298 0.00026 -0.00107 D7 -0.00019 0.01117 0.03491 0.02581 -0.08825 D8 0.00015 -0.00010 0.00021 -0.00008 -0.00167 D9 0.00781 0.00440 -0.00099 0.00724 0.15177 D10 -0.00007 0.00074 -0.00005 0.00099 -0.00166 D11 -0.00122 0.00007 0.00030 0.00579 -0.03892 D12 0.00060 0.00031 0.00074 0.00306 0.02321 D13 0.00104 -0.00038 -0.00066 -0.00023 0.02426 A6 A7 A8 A9 A10 A6 0.29824 A7 -0.00016 5.38406 A8 0.00247 -5.38227 6.45422 A9 -0.00142 -0.04225 0.00213 0.20720 A10 -0.00079 -0.05433 0.61030 0.00549 0.99483 A11 0.00035 -0.00690 0.00479 -0.00897 -0.01142 A12 -0.00316 0.05821 -0.05515 -0.00487 0.13338 A13 0.00051 0.00791 -0.02329 0.00021 -0.03288 A14 -0.00070 -0.00365 -0.02534 -0.00090 -0.02535 D1 0.00324 -0.00517 -0.01741 0.00334 -0.03433 D2 -0.00199 0.00625 -0.05827 -0.00458 -0.00604 D3 -0.00415 -0.00476 0.15692 0.00415 0.18603 D4 -0.01388 -0.00326 -0.02392 -0.02297 -0.11365 D5 -0.02580 0.00029 -0.00903 0.00019 -0.00635 D6 -0.00087 -0.15907 0.16382 0.07997 -0.10531 D7 0.00130 0.17319 0.15695 -0.07551 0.35198 D8 0.00012 -0.11191 0.12704 -0.00625 -0.04192 D9 0.00326 0.14885 -0.18238 0.05720 -0.03333 D10 -0.00026 -0.01820 0.02436 -0.01898 0.00448 D11 0.00134 -0.00967 0.28293 -0.02420 0.31767 D12 0.00075 0.00276 -0.07001 -0.00025 -0.12830 D13 0.00067 -0.00408 0.16072 0.00658 0.13521 A11 A12 A13 A14 D1 A11 0.29764 A12 0.14151 0.53967 A13 0.00547 0.01129 0.26491 A14 -0.02146 -0.01895 0.10266 0.26573 D1 -0.00021 -0.00663 0.00047 0.00141 0.10098 D2 -0.00029 -0.00176 -0.00023 -0.00048 -0.05986 D3 -0.00088 -0.01068 0.00193 -0.00120 -0.00862 D4 -0.00029 0.02532 -0.00232 0.00102 -0.07249 D5 0.00032 -0.00253 -0.00010 -0.00086 0.01866 D6 -0.00779 0.04356 0.00912 0.00177 0.00113 D7 0.00596 -0.16209 -0.01254 -0.02694 0.03807 D8 0.01774 -0.00139 0.00038 0.00129 0.00158 D9 -0.02712 -0.09662 0.01776 -0.02428 0.02009 D10 0.02758 0.03313 -0.00417 0.00500 -0.00007 D11 -0.02959 0.00128 0.00114 -0.03515 -0.00531 D12 0.00570 -0.07709 -0.01884 -0.04007 -0.00067 D13 0.00981 0.01480 0.04196 0.01364 0.00109 D2 D3 D4 D5 D6 D2 0.05891 D3 0.00124 0.18565 D4 0.03894 -0.18458 0.45071 D5 -0.00633 0.03333 -0.06710 0.09803 D6 -0.00115 0.00139 -0.00201 0.00019 0.82587 D7 -0.05422 0.20931 -0.34804 -0.00727 -0.83311 D8 -0.00145 -0.00025 -0.00103 -0.00081 0.21441 D9 0.00335 0.11424 -0.14217 -0.00224 0.23750 D10 0.00011 -0.00026 0.00006 -0.00170 0.00057 D11 -0.00644 0.11663 -0.09523 -0.00440 0.00319 D12 -0.00090 0.00467 -0.00187 -0.00032 -0.00497 D13 0.00163 0.00345 -0.00794 -0.00022 0.00074 D7 D8 D9 D10 D11 D7 1.48239 D8 -0.21225 0.25948 D9 0.07290 -0.13695 0.68492 D10 0.00515 0.00338 -0.00164 0.10000 D11 0.25277 0.00674 0.30539 -0.06785 0.54920 D12 -0.01544 -0.00228 0.03967 -0.02080 -0.00906 D13 0.09796 0.00066 0.09576 -0.02616 0.20430 D12 D13 D12 0.12432 D13 -0.02290 0.14144 ANGLE THETA= 136.50885 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 55 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.56312 0.00008 0.00000 0.00033 0.00033 4.56345 B2 2.03242 -0.00049 0.00000 -0.00077 -0.00077 2.03165 B3 2.03364 0.00023 0.00000 0.00033 0.00033 2.03398 B4 2.03653 -0.00031 0.00000 -0.00051 -0.00051 2.03602 B5 2.02644 0.00026 0.00000 0.00038 0.00038 2.02682 B6 2.57872 0.00022 0.00000 0.00031 0.00031 2.57903 B7 2.03381 -0.00046 0.00000 -0.00071 -0.00071 2.03310 B8 4.56959 -0.00110 0.00000 -0.00173 -0.00173 4.56786 B9 3.66587 -0.00005 0.00000 -0.00001 -0.00001 3.66586 B10 2.03382 0.00014 0.00000 0.00018 0.00018 2.03400 B11 2.67587 0.00022 0.00000 0.00012 0.00012 2.67599 B12 2.03382 -0.00047 0.00000 -0.00072 -0.00072 2.03310 B13 2.57872 0.00026 0.00000 0.00031 0.00031 2.57903 B14 2.03250 -0.00054 0.00000 -0.00084 -0.00084 2.03166 B15 2.02657 0.00018 0.00000 0.00027 0.00027 2.02684 A1 2.62270 -0.00020 0.00000 -0.00032 -0.00032 2.62239 A2 1.63342 -0.00012 0.00000 -0.00022 -0.00022 1.63321 A3 2.56039 -0.00013 0.00000 -0.00021 -0.00021 2.56018 A4 1.63683 -0.00016 0.00000 -0.00026 -0.00026 1.63657 A5 0.52951 -0.00003 0.00000 -0.00004 -0.00004 0.52948 A6 2.07180 -0.00002 0.00000 -0.00005 -0.00005 2.07175 A7 2.25042 -0.00132 0.00000 -0.00047 -0.00047 2.24995 A8 1.80051 0.00061 0.00000 0.00004 0.00004 1.80055 A9 1.74096 -0.00011 0.00000 -0.00018 -0.00018 1.74078 A10 1.80061 -0.00011 0.00000 -0.00004 -0.00004 1.80057 A11 2.05442 -0.00001 0.00000 0.00003 0.00003 2.05444 A12 2.10363 0.00016 0.00000 0.00007 0.00007 2.10370 A13 2.09805 -0.00012 0.00000 -0.00018 -0.00018 2.09787 A14 2.09921 -0.00012 0.00000 -0.00025 -0.00025 2.09897 D1 2.73213 0.00013 0.00000 0.00020 0.00020 2.73232 D2 0.23139 -0.00010 0.00000 -0.00035 -0.00035 0.23105 D3 -0.11409 -0.00001 0.00000 0.00013 0.00013 -0.11396 D4 2.54833 0.00007 0.00000 0.00022 0.00022 2.54855 D5 2.78878 0.00002 0.00000 0.00014 0.00014 2.78892 D6 1.18898 0.00007 0.00000 0.00008 0.00008 1.18906 D7 1.21389 -0.00004 0.00000 0.00004 0.00004 1.21393 D8 1.15836 -0.00010 0.00000 -0.00014 -0.00014 1.15822 D9 -0.95569 0.00007 0.00000 0.00000 0.00000 -0.95569 D10 -1.57827 -0.00008 0.00000 -0.00012 -0.00012 -1.57838 D11 1.21395 -0.00009 0.00000 0.00000 0.00000 1.21394 D12 -3.03656 -0.00001 0.00000 -0.00009 -0.00009 -3.03665 D13 0.56176 -0.00012 0.00000 -0.00020 -0.00020 0.56156 Item Value Threshold Pt 5 Converged? Maximum Force 0.001317 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.001725 0.001800 YES RMS Displacement 0.000414 0.001200 YES Predicted change in energy=-2.315923D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.414874( 1) 3 3 H 2 1.075101( 2) 1 150.252( 16) 4 4 H 1 1.076334( 3) 2 93.576( 17) 3 156.550( 30) 0 5 5 H 1 1.077416( 4) 2 146.687( 18) 3 13.238( 31) 0 6 6 H 2 1.072549( 5) 1 93.768( 19) 4 -6.529( 32) 0 7 7 C 2 1.364765( 6) 1 30.337( 20) 4 146.021( 33) 0 8 8 H 7 1.075873( 7) 2 118.702( 21) 1 159.793( 34) 0 9 9 H 1 2.417210( 8) 7 128.913( 22) 2 68.128( 35) 0 10 10 C 1 1.939891( 9) 7 103.164( 23) 2 69.553( 36) 0 11 11 H 10 1.076349( 10) 1 99.739( 24) 7 66.361( 37) 0 12 12 C 10 1.416071( 11) 1 103.165( 25) 7 -54.757( 38) 0 13 13 H 12 1.075872( 12) 10 117.711( 26) 1 -90.435( 39) 0 14 14 C 12 1.364765( 13) 10 120.533( 27) 1 69.554( 40) 0 15 15 H 14 1.075107( 14) 12 120.199( 28) 10 -173.987( 41) 0 16 16 H 14 1.072559( 15) 12 120.262( 29) 10 32.175( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.414874 3 1 0 0.533454 0.000000 3.348291 4 1 0 -0.985518 -0.427484 -0.067130 5 1 0 0.575999 -0.135503 -0.900383 6 1 0 -1.023901 -0.311480 2.485366 7 6 0 0.677713 -0.125963 1.236985 8 1 0 1.745319 0.007142 1.238338 9 1 0 -1.009441 1.962968 -0.985235 10 6 0 -0.454712 1.884735 -0.064707 11 1 0 0.532425 2.307863 -0.135762 12 6 0 -1.160957 2.087858 1.145754 13 1 0 -2.228404 1.954329 1.130632 14 6 0 -0.510941 2.036828 2.344695 15 1 0 -1.065894 2.095358 3.263638 16 1 0 0.511291 2.352852 2.419211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.414874 0.000000 3 H 3.390520 1.075101 0.000000 4 H 1.076334 2.704502 3.762329 0.000000 5 H 1.077416 3.367649 4.251047 1.793850 0.000000 6 H 2.706000 1.072549 1.807489 2.555419 3.748859 7 C 1.416084 1.364765 2.119974 2.134940 2.139808 8 H 2.140017 2.104858 2.433222 3.057878 2.441677 9 H 2.417210 4.053758 5.001322 2.560811 2.631426 10 C 1.939891 3.147588 4.022096 2.372365 2.417039 11 H 2.372370 3.480725 4.179098 3.129054 2.560582 12 C 2.649477 2.705114 3.475824 2.798002 3.485258 13 H 3.172304 3.230242 4.045402 2.941502 4.044390 14 C 3.147590 2.101108 2.499327 3.480654 4.053515 15 H 4.022187 2.499411 2.637348 4.179139 5.001162 16 H 3.413197 2.407769 2.529742 4.019029 4.149193 6 7 8 9 10 6 H 0.000000 7 C 2.118575 0.000000 8 H 3.053716 1.075873 0.000000 9 H 4.149505 3.485453 4.044532 0.000000 10 C 3.413240 2.649470 3.172290 1.077597 0.000000 11 H 4.019131 2.798043 2.941527 1.793853 1.076349 12 C 2.751394 2.879242 3.575527 2.140016 1.416071 13 H 2.901727 3.575533 4.426467 2.441892 2.140014 14 C 2.407792 2.705103 3.230226 3.367846 2.414852 15 H 2.529889 3.475881 4.045418 4.251309 3.390543 16 H 3.075688 2.751341 2.901663 3.748985 2.705947 11 12 13 14 15 11 H 0.000000 12 C 2.135001 0.000000 13 H 3.057927 1.075872 0.000000 14 C 2.704577 1.364765 2.104859 0.000000 15 H 3.762406 2.120030 2.433317 1.075107 0.000000 16 H 2.555457 2.118568 3.053717 1.072559 1.807448 16 16 H 0.000000 Interatomic angles: C1-C2-H3=150.2517 C2-C1-H4= 93.5758 C2-C1-H5=146.6875 H4-C1-H5=112.7948 C1-C2-H6= 93.7684 H3-C2-H6=114.6215 C1-C2-C7= 30.3369 H3-C2-C7=120.1942 H6-C2-C7=120.2634 C2-C7-H8=118.7023 C2-C1-H9=114.0536 H4-C1-H9= 85.109 H5-C1-H9= 89.1274 C2-C1-C10= 91.9115 H4-C1-C10= 99.7396 H5-C1-C10=102.6872 H9-C1-C10= 25.7796 C1-C10-H11= 99.7393 C1-C10-C12=103.1649 H11-C10-C12=117.222 C10-C12-H13=117.711 C10-C12-C14=120.5332 H13-C12-C14=118.7025 C12-C14-H15=120.199 C12-C14-H16=120.2618 H15-C14-H16=114.6162 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936667 1.212801 0.251256 2 6 0 -1.017292 -1.200699 0.262951 3 1 0 -1.303553 -2.127333 -0.200994 4 1 0 -0.838321 1.281866 1.320859 5 1 0 -1.300968 2.123708 -0.194119 6 1 0 -0.803378 -1.273296 1.311441 7 6 0 -1.412594 -0.011554 -0.277653 8 1 0 -1.806352 -0.004605 -1.278857 9 1 0 1.301674 2.123546 0.194027 10 6 0 0.937011 1.212518 -0.251242 11 1 0 0.838680 1.281715 -1.320854 12 6 0 1.412588 -0.011956 0.277668 13 1 0 1.806356 -0.005128 1.278868 14 6 0 1.016937 -1.200983 -0.262943 15 1 0 1.303001 -2.127758 0.200856 16 1 0 0.802968 -1.273475 -1.311440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5884173 4.0309167 2.4697088 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7393741021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.622976010 A.U. after 13 cycles Convg = 0.4927D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.57D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 60.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007075253 0.019587234 -0.004040418 2 6 0.007196539 -0.019612921 -0.001608108 3 1 0.000127594 -0.000194117 0.000045333 4 1 0.000211399 -0.000540158 -0.000152076 5 1 -0.000209698 -0.000080062 0.000122498 6 1 -0.000122303 0.000852459 -0.000200112 7 6 0.000285928 0.000403357 0.005632543 8 1 -0.000003857 -0.000115563 0.000194341 9 1 0.000252933 0.000066640 0.000244761 10 6 0.007116135 -0.019779691 -0.002770349 11 1 -0.000212989 0.000524956 -0.000169213 12 6 -0.000426056 -0.000042346 0.005644221 13 1 -0.000000453 0.000129888 0.000185394 14 6 -0.007125307 0.019478056 -0.003002533 15 1 -0.000135957 0.000186793 0.000020881 16 1 0.000121346 -0.000864525 -0.000147163 ------------------------------------------------------------------- Cartesian Forces: Max 0.019779691 RMS 0.006198972 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.011415( 1) 3 H 2 0.000103( 2) 1 -0.000179( 16) 4 H 1 0.000030( 3) 2 0.000306( 17) 3 -0.000337( 30) 0 5 H 1 -0.000204( 4) 2 0.000179( 18) 3 0.000141( 31) 0 6 H 2 -0.000144( 5) 1 -0.000387( 19) 4 -0.001721( 32) 0 7 C 2 -0.017923( 6) 1 -0.011321( 20) 4 0.000881( 33) 0 8 H 7 -0.000018( 7) 2 -0.000349( 21) 1 0.000261( 34) 0 9 H 1 -0.000151( 8) 7 -0.001373( 22) 2 0.000436( 35) 0 10 C 1 -0.000193( 9) 7 0.080192( 23) 2 0.037262( 36) 0 11 H 10 0.000022( 10) 1 0.001160( 24) 7 0.000311( 37) 0 12 C 10 0.008792( 11) 1 0.079403( 25) 7 -0.004903( 38) 0 13 H 12 -0.000018( 12) 10 0.000427( 26) 1 -0.000149( 39) 0 14 C 12 -0.006852( 13) 10 0.021009( 27) 1 0.036988( 40) 0 15 H 14 0.000098( 14) 12 -0.000242( 28) 10 -0.000304( 41) 0 16 H 14 -0.000149( 15) 12 0.000085( 29) 10 -0.001526( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.080191521 RMS 0.019923776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 5 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39033 B2 0.00262 0.39492 B3 -0.00041 -0.00003 0.38992 B4 0.00775 0.00019 0.00302 0.38909 B5 0.00078 0.00305 0.00057 -0.00005 0.39919 B6 -0.18424 0.00036 0.00737 -0.00938 0.00459 B7 -0.00001 0.00114 -0.00036 0.00110 -0.00029 B8 -0.00257 0.00007 0.00043 0.00062 0.00011 B9 0.03894 0.00058 0.00176 0.00124 -0.00053 B10 -0.00098 -0.00002 -0.00047 0.00069 0.00001 B11 -0.07698 -0.00024 -0.00078 -0.00062 0.00241 B12 -0.00025 -0.00008 0.00036 -0.00004 0.00029 B13 0.02794 -0.00106 0.00138 -0.00008 -0.00012 B14 0.00001 0.00055 -0.00002 0.00002 0.00068 B15 0.00255 0.00068 0.00001 -0.00003 -0.00036 A1 0.00802 0.00110 0.00035 0.00148 -0.02052 A2 0.00634 -0.00064 -0.00190 -0.01992 0.00175 A3 0.07910 0.00200 -0.01613 0.00295 -0.00010 A4 0.00052 -0.02187 0.00153 -0.00060 -0.00237 A5 0.62327 -0.03441 0.03040 -0.01527 0.02839 A6 -0.00320 -0.00171 -0.00429 0.00130 0.00507 A7 0.00602 -0.00014 0.00246 0.00136 -0.00058 A8 -0.00648 0.00235 -0.00662 -0.00514 0.00538 A9 -0.01611 0.00004 0.00040 0.00010 0.00008 A10 -0.13776 0.00225 -0.00580 0.00137 0.00306 A11 0.00016 0.00023 0.00048 -0.00026 0.00004 A12 -0.06600 0.00152 -0.00082 0.00021 0.00231 A13 -0.00087 -0.00038 -0.00002 -0.00004 -0.00012 A14 -0.00178 -0.00020 -0.00019 0.00005 0.00053 D1 -0.00905 0.00436 0.00647 0.00529 0.00209 D2 -0.01356 -0.00032 -0.00754 -0.00520 0.00082 D3 0.01708 -0.00393 -0.00195 -0.00006 -0.01467 D4 0.01716 -0.00042 0.00763 0.00310 0.01424 D5 0.00120 -0.00064 0.00137 -0.00047 0.00073 D6 -0.00405 0.00000 -0.00017 -0.00053 0.00002 D7 -0.00400 0.00126 -0.00157 -0.00379 -0.00725 D8 -0.00122 0.00002 0.00061 -0.00019 -0.00013 D9 -0.03387 -0.00191 -0.00350 0.00081 -0.00430 D10 0.00137 0.00005 -0.00075 0.00001 -0.00101 D11 -0.10929 -0.00045 -0.00253 -0.00049 0.00243 D12 -0.00203 -0.00019 -0.00024 -0.00019 -0.00002 D13 0.00364 -0.00010 0.00023 0.00004 -0.00033 B6 B7 B8 B9 B10 B6 0.61461 B7 0.01298 0.38870 B8 0.00486 0.00015 0.17387 B9 -0.03985 -0.00017 -0.07494 0.19837 B10 0.00231 0.00036 -0.00043 0.00413 0.38988 B11 0.08999 -0.00030 -0.01088 0.04860 0.00431 B12 0.00015 -0.00005 0.00080 -0.00034 -0.00036 B13 -0.07241 0.00002 0.00322 -0.00814 0.00218 B14 -0.00133 -0.00008 -0.00040 0.00126 -0.00003 B15 -0.00213 0.00029 0.00051 -0.00103 0.00057 A1 0.02900 -0.00199 -0.00013 -0.00191 0.00001 A2 0.02492 0.00483 -0.00094 0.00345 0.00060 A3 -0.08718 -0.00169 0.00028 -0.00949 -0.00003 A4 0.03470 0.00493 0.00005 0.00677 -0.00011 A5 -0.19114 0.05569 -0.00675 0.02379 0.00018 A6 0.00821 0.00216 0.00041 -0.00105 -0.00017 A7 -0.01609 -0.00074 0.75630 -0.18828 0.01667 A8 0.12072 0.00068 -0.75657 0.50845 -0.02330 A9 0.02294 0.00102 0.00122 0.03196 -0.01208 A10 0.20772 -0.00056 -0.00288 0.34864 -0.00954 A11 0.00044 0.00002 -0.00051 -0.00019 0.00456 A12 0.05399 0.00005 -0.00531 0.06016 -0.00401 A13 0.00765 0.00026 0.00041 -0.00312 0.00012 A14 0.00192 -0.00005 0.00014 -0.00402 0.00200 D1 0.00758 0.00015 0.00088 -0.01885 -0.00013 D2 0.02001 -0.00023 -0.00136 0.01288 -0.00001 D3 -0.04208 -0.00230 0.00139 0.03559 0.00031 D4 0.01394 0.00438 0.00123 -0.05883 -0.00060 D5 0.00439 0.00596 -0.00022 -0.00156 0.00084 D6 0.00603 0.00062 -0.04015 0.01626 -0.03623 D7 0.09237 0.00000 0.03473 0.13789 0.03349 D8 0.00024 0.00012 0.00287 -0.01067 -0.00241 D9 0.06999 0.00137 -0.00451 -0.00467 -0.02026 D10 -0.00135 0.00000 0.00513 -0.00446 -0.00003 D11 0.16014 0.00105 0.00216 0.12853 -0.00268 D12 0.03135 -0.00022 -0.00083 -0.01001 -0.00189 D13 -0.01421 0.00087 0.00084 0.03153 -0.00127 B11 B12 B13 B14 B15 B11 0.44195 B12 0.00586 0.38870 B13 0.07890 0.00688 0.54517 B14 0.00069 0.00114 0.00428 0.39491 B15 0.00208 -0.00029 0.00381 0.00306 0.39917 A1 0.00016 0.00029 0.00248 -0.00035 -0.00011 A2 -0.00048 0.00007 -0.00120 0.00002 -0.00014 A3 0.00089 0.00012 -0.00245 -0.00007 -0.00014 A4 -0.00037 0.00022 -0.00321 -0.00022 0.00041 A5 -0.05970 -0.00075 0.04284 -0.00224 0.00217 A6 0.00012 -0.00002 -0.00122 -0.00024 0.00034 A7 0.06277 0.00328 -0.00500 0.00273 -0.00208 A8 -0.20424 -0.00461 0.11864 -0.00053 0.00491 A9 -0.03929 -0.00245 0.01512 0.00002 -0.00174 A10 -0.08778 -0.00155 0.15305 0.00129 0.00432 A11 0.03788 0.00025 -0.03921 0.00137 -0.00450 A12 0.08735 -0.02347 0.08001 0.01007 -0.00890 A13 0.00103 -0.00200 0.03920 0.00196 -0.01978 A14 -0.00463 0.00536 0.04231 -0.02000 0.00168 D1 0.00427 -0.00042 0.01093 -0.00021 -0.00019 D2 -0.00405 0.00031 0.00502 0.00008 0.00017 D3 0.00733 0.00098 -0.01591 -0.00005 -0.00051 D4 0.00568 -0.00159 -0.00731 0.00022 0.00063 D5 -0.00108 0.00001 0.00034 0.00002 0.00096 D6 0.05605 -0.00314 0.01844 0.00267 0.00099 D7 -0.16440 0.00459 0.05520 -0.00316 0.00017 D8 0.03499 0.00466 -0.00179 -0.00063 0.00165 D9 -0.01363 -0.00517 0.03274 0.00031 -0.00557 D10 0.00371 -0.00630 -0.01081 0.00112 -0.00220 D11 -0.02079 0.00717 0.11557 -0.00023 -0.00278 D12 -0.02931 0.00004 0.00493 0.00690 0.00694 D13 0.01453 -0.00077 -0.01667 -0.00837 -0.01279 A1 A2 A3 A4 A5 A1 0.26837 A2 0.00066 0.26786 A3 0.00568 0.09341 0.26093 A4 0.11692 0.00142 0.00010 0.26891 A5 -0.17476 0.17342 -0.05447 0.12623 3.38708 A6 -0.00387 -0.01894 0.00645 0.01786 -0.28086 A7 0.00037 0.00213 -0.00367 0.00021 0.01402 A8 -0.01558 0.00361 0.03166 0.01631 -0.28552 A9 0.00019 -0.00099 0.00378 -0.00012 -0.02603 A10 -0.00729 0.01138 -0.00356 0.02091 -0.29073 A11 -0.00041 -0.00049 0.00080 0.00009 -0.00450 A12 -0.00466 -0.00090 -0.00220 -0.00131 -0.12032 A13 0.00166 0.00018 0.00035 0.00008 0.00765 A14 -0.00065 0.00004 0.00035 -0.00067 -0.00732 D1 -0.00635 -0.04784 -0.01321 -0.02139 0.00249 D2 0.00073 0.04654 0.01256 0.00122 0.00092 D3 0.02078 0.00005 -0.00088 -0.00545 0.00491 D4 -0.01470 0.05136 -0.02482 0.02559 0.10165 D5 0.00286 0.00143 0.00374 -0.00207 0.05638 D6 0.00023 -0.00165 0.00299 0.00026 -0.00108 D7 -0.00020 0.01120 0.03486 0.02583 -0.08817 D8 0.00015 -0.00010 0.00021 -0.00008 -0.00167 D9 0.00780 0.00440 -0.00099 0.00725 0.15183 D10 -0.00007 0.00074 -0.00005 0.00099 -0.00166 D11 -0.00122 0.00007 0.00030 0.00580 -0.03888 D12 0.00059 0.00031 0.00074 0.00306 0.02321 D13 0.00104 -0.00038 -0.00065 -0.00023 0.02427 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00016 5.42800 A8 0.00247 -5.42619 6.49767 A9 -0.00142 -0.04225 0.00213 0.20724 A10 -0.00079 -0.05432 0.60987 0.00545 0.99442 A11 0.00035 -0.00693 0.00482 -0.00896 -0.01141 A12 -0.00316 0.05821 -0.05532 -0.00487 0.13322 A13 0.00051 0.00790 -0.02328 0.00021 -0.03287 A14 -0.00070 -0.00364 -0.02533 -0.00090 -0.02535 D1 0.00324 -0.00518 -0.01742 0.00334 -0.03434 D2 -0.00199 0.00626 -0.05831 -0.00458 -0.00605 D3 -0.00415 -0.00477 0.15697 0.00415 0.18609 D4 -0.01387 -0.00326 -0.02392 -0.02297 -0.11369 D5 -0.02580 0.00029 -0.00903 0.00019 -0.00635 D6 -0.00087 -0.16115 0.16575 0.08010 -0.10548 D7 0.00131 0.17531 0.15484 -0.07564 0.35205 D8 0.00012 -0.11183 0.12696 -0.00622 -0.04191 D9 0.00326 0.14885 -0.18223 0.05719 -0.03320 D10 -0.00026 -0.01824 0.02439 -0.01898 0.00449 D11 0.00134 -0.00966 0.28282 -0.02421 0.31752 D12 0.00075 0.00277 -0.07001 -0.00025 -0.12831 D13 0.00067 -0.00409 0.16079 0.00658 0.13528 A11 A12 A13 A14 D1 A11 0.29765 A12 0.14153 0.53963 A13 0.00548 0.01131 0.26490 A14 -0.02147 -0.01897 0.10262 0.26571 D1 -0.00021 -0.00664 0.00047 0.00141 0.10096 D2 -0.00029 -0.00176 -0.00023 -0.00048 -0.05985 D3 -0.00088 -0.01068 0.00193 -0.00120 -0.00861 D4 -0.00029 0.02533 -0.00232 0.00102 -0.07251 D5 0.00032 -0.00254 -0.00010 -0.00086 0.01866 D6 -0.00784 0.04365 0.00914 0.00177 0.00113 D7 0.00601 -0.16228 -0.01256 -0.02694 0.03809 D8 0.01775 -0.00139 0.00038 0.00129 0.00158 D9 -0.02715 -0.09665 0.01776 -0.02427 0.02010 D10 0.02758 0.03313 -0.00417 0.00500 -0.00007 D11 -0.02959 0.00116 0.00114 -0.03512 -0.00531 D12 0.00569 -0.07709 -0.01884 -0.04008 -0.00067 D13 0.00980 0.01480 0.04196 0.01367 0.00109 D2 D3 D4 D5 D6 D2 0.05889 D3 0.00124 0.18563 D4 0.03895 -0.18458 0.45075 D5 -0.00634 0.03332 -0.06710 0.09802 D6 -0.00116 0.00139 -0.00201 0.00020 0.82158 D7 -0.05425 0.20936 -0.34813 -0.00727 -0.82883 D8 -0.00145 -0.00025 -0.00104 -0.00082 0.21483 D9 0.00336 0.11426 -0.14222 -0.00224 0.23792 D10 0.00011 -0.00026 0.00006 -0.00170 0.00056 D11 -0.00644 0.11665 -0.09524 -0.00440 0.00319 D12 -0.00091 0.00468 -0.00187 -0.00032 -0.00498 D13 0.00163 0.00344 -0.00795 -0.00022 0.00075 D7 D8 D9 D10 D11 D7 1.47823 D8 -0.21266 0.25957 D9 0.07263 -0.13697 0.68515 D10 0.00516 0.00338 -0.00164 0.10000 D11 0.25276 0.00674 0.30551 -0.06784 0.54924 D12 -0.01543 -0.00229 0.03968 -0.02079 -0.00906 D13 0.09800 0.00066 0.09579 -0.02615 0.20438 D12 D13 D12 0.12430 D13 -0.02288 0.14145 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 138.21614 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 55 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.56345 0.00000 0.00000 0.00000 0.00000 4.56345 B2 2.03165 0.00000 0.00000 0.00000 0.00000 2.03165 B3 2.03398 0.00000 0.00000 0.00000 0.00000 2.03398 B4 2.03602 0.00000 0.00000 0.00000 0.00000 2.03602 B5 2.02682 0.00000 0.00000 0.00000 0.00000 2.02682 B6 2.57903 0.00000 0.00000 0.00000 0.00000 2.57903 B7 2.03310 0.00000 0.00000 0.00000 0.00000 2.03311 B8 4.56786 0.00000 0.00000 0.00000 0.00000 4.56786 B9 3.66586 0.00000 -0.00001 0.00000 -0.00001 3.66585 B10 2.03400 0.00000 0.00000 0.00000 0.00000 2.03400 B11 2.67599 0.00000 0.00000 0.00000 0.00000 2.67599 B12 2.03310 0.00000 0.00000 0.00000 0.00000 2.03310 B13 2.57903 0.00000 0.00000 0.00000 0.00000 2.57903 B14 2.03166 0.00000 0.00000 0.00000 0.00000 2.03166 B15 2.02684 0.00000 0.00000 0.00000 0.00000 2.02684 A1 2.62239 0.00000 0.00000 0.00000 0.00000 2.62239 A2 1.63321 0.00000 0.00000 0.00000 0.00000 1.63321 A3 2.56018 0.00000 0.00000 0.00000 0.00000 2.56018 A4 1.63657 0.00000 0.00000 0.00000 0.00000 1.63657 A5 0.52948 0.00000 0.00000 0.00000 0.00000 0.52948 A6 2.07175 0.00000 0.00000 0.00000 0.00000 2.07175 A7 2.24995 0.00000 0.00000 0.00000 0.00000 2.24995 A8 1.80055 0.00000 0.00000 0.00000 0.00000 1.80055 A9 1.74078 0.00000 0.00000 0.00000 0.00000 1.74078 A10 1.80057 0.00000 0.00000 0.00000 0.00000 1.80057 A11 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 A12 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A13 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A14 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 D1 2.73232 0.00000 0.00000 0.00000 0.00000 2.73232 D2 0.23105 0.00000 0.00001 0.00000 0.00001 0.23105 D3 -0.11396 0.00000 -0.00001 0.00000 0.00000 -0.11396 D4 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 D5 2.78892 0.00000 0.00000 0.00000 0.00000 2.78892 D6 1.18906 0.00000 0.00000 0.00000 0.00000 1.18906 D7 1.21393 0.00000 0.00000 0.00000 0.00000 1.21394 D8 1.15822 0.00000 0.00000 0.00000 0.00000 1.15822 D9 -0.95569 0.00000 0.00000 0.00000 0.00000 -0.95569 D10 -1.57838 0.00000 0.00000 0.00000 0.00000 -1.57838 D11 1.21394 0.00000 0.00000 0.00000 0.00000 1.21394 D12 -3.03665 0.00000 0.00000 0.00000 0.00000 -3.03664 D13 0.56156 0.00000 0.00000 0.00000 0.00000 0.56156 Item Value Threshold Pt 5 Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in energy=-4.259833D-12 Optimization completed. -- Optimized point # 5 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4149 -DE/DX = 0.0114 ! ! B2 1.0751 -DE/DX = 0.0001 ! ! B3 1.0763 -DE/DX = 0.0 ! ! B4 1.0774 -DE/DX = -0.0002 ! ! B5 1.0725 -DE/DX = -0.0001 ! ! B6 1.3648 -DE/DX = -0.0179 ! ! B7 1.0759 -DE/DX = 0.0 ! ! B8 2.4172 -DE/DX = -0.0002 ! ! B9 1.9399 -DE/DX = -0.0002 ! ! B10 1.0763 -DE/DX = 0.0 ! ! B11 1.4161 -DE/DX = 0.0088 ! ! B12 1.0759 -DE/DX = 0.0 ! ! B13 1.3648 -DE/DX = -0.0069 ! ! B14 1.0751 -DE/DX = 0.0001 ! ! B15 1.0726 -DE/DX = -0.0001 ! ! A1 150.2518 -DE/DX = -0.0002 ! ! A2 93.5758 -DE/DX = 0.0003 ! ! A3 146.6874 -DE/DX = 0.0002 ! ! A4 93.7684 -DE/DX = -0.0004 ! ! A5 30.3369 -DE/DX = -0.0113 ! ! A6 118.7023 -DE/DX = -0.0003 ! ! A7 128.9129 -DE/DX = -0.0014 ! ! A8 103.1641 -DE/DX = 0.0802 ! ! A9 99.7395 -DE/DX = 0.0012 ! ! A10 103.165 -DE/DX = 0.0794 ! ! A11 117.711 -DE/DX = 0.0004 ! ! A12 120.5332 -DE/DX = 0.021 ! ! A13 120.1991 -DE/DX = -0.0002 ! ! A14 120.2619 -DE/DX = 0.0001 ! ! D1 156.5505 -DE/DX = -0.0003 ! ! D2 13.2385 -DE/DX = 0.0001 ! ! D3 -6.5295 -DE/DX = -0.0017 ! ! D4 146.0212 -DE/DX = 0.0009 ! ! D5 159.7933 -DE/DX = 0.0003 ! ! D6 68.1283 -DE/DX = 0.0004 ! ! D7 69.5534 -DE/DX = 0.0373 ! ! D8 66.361 -DE/DX = 0.0003 ! ! D9 -54.757 -DE/DX = -0.0049 ! ! D10 -90.4348 -DE/DX = -0.0001 ! ! D11 69.5538 -DE/DX = 0.037 ! ! D12 -173.9868 -DE/DX = -0.0003 ! ! D13 32.175 -DE/DX = -0.0015 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.39526 NET REACTION COORDINATE UP TO THIS POINT = 0.49545 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.415733( 1) 3 3 H 2 1.074765( 2) 1 150.484( 16) 4 4 H 1 1.076832( 3) 2 93.511( 17) 3 157.238( 30) 0 5 5 H 1 1.077570( 4) 2 146.296( 18) 3 15.561( 31) 0 6 6 H 2 1.072396( 5) 1 93.736( 19) 4 -7.681( 32) 0 7 7 C 2 1.360694( 6) 1 30.435( 20) 4 145.504( 33) 0 8 8 H 7 1.075678( 7) 2 118.789( 21) 1 159.843( 34) 0 9 9 H 1 2.409337( 8) 7 129.185( 22) 2 68.288( 35) 0 10 10 C 1 1.925195( 9) 7 103.401( 23) 2 69.761( 36) 0 11 11 H 10 1.076818( 10) 1 100.308( 24) 7 66.349( 37) 0 12 12 C 10 1.420939( 11) 1 103.399( 25) 7 -54.724( 38) 0 13 13 H 12 1.075673( 12) 10 117.630( 26) 1 -90.311( 39) 0 14 14 C 12 1.360698( 13) 10 120.547( 27) 1 69.760( 40) 0 15 15 H 14 1.074753( 14) 12 120.394( 28) 10 -173.331( 41) 0 16 16 H 14 1.072376( 15) 12 120.483( 29) 10 31.489( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.415733 3 1 0 0.529498 0.000000 3.351014 4 1 0 -0.991101 -0.415855 -0.065949 5 1 0 0.576036 -0.160409 -0.896442 6 1 0 -1.033261 -0.278432 2.485600 7 6 0 0.674869 -0.140169 1.242536 8 1 0 1.744955 -0.030635 1.244182 9 1 0 -0.961699 1.971772 -0.996068 10 6 0 -0.409294 1.879652 -0.075912 11 1 0 0.583589 2.290321 -0.147132 12 6 0 -1.115883 2.111939 1.134807 13 1 0 -2.185757 2.001819 1.117024 14 6 0 -0.471655 2.060793 2.332243 15 1 0 -1.025135 2.130431 3.250886 16 1 0 0.559714 2.344662 2.407660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.415733 0.000000 3 H 3.392590 1.074765 0.000000 4 H 1.076832 2.704434 3.763084 0.000000 5 H 1.077570 3.365717 4.250739 1.791896 0.000000 6 H 2.706171 1.072396 1.807950 2.555595 3.747262 7 C 1.420912 1.360694 2.118127 2.136257 2.141355 8 H 2.143314 2.101984 2.432491 3.057915 2.442434 9 H 2.409337 4.056247 5.000868 2.562567 2.630732 10 C 1.925195 3.147842 4.019732 2.368111 2.409562 11 H 2.368079 3.486320 4.181570 3.132033 2.562733 12 C 2.644479 2.710397 3.475506 2.801273 3.485990 13 H 3.167421 3.235963 4.046060 2.944788 4.044351 14 C 3.147807 2.115726 2.507403 3.486393 4.056575 15 H 4.019689 2.507413 2.639251 4.181642 5.001203 16 H 3.406985 2.410557 2.527503 4.017988 4.146413 6 7 8 9 10 6 H 0.000000 7 C 2.117082 0.000000 8 H 3.053032 1.075678 0.000000 9 H 4.146150 3.485685 4.044049 0.000000 10 C 3.407053 2.644502 3.167433 1.077184 0.000000 11 H 4.017957 2.801213 2.944718 1.791670 1.076818 12 C 2.746879 2.879304 3.575889 2.141039 1.420939 13 H 2.898412 3.575898 4.426910 2.442208 2.143325 14 C 2.410580 2.710390 3.235941 3.365371 2.415764 15 H 2.527519 3.475502 4.046043 4.250391 3.392601 16 H 3.069897 2.746846 2.898365 3.746880 2.706167 11 12 13 14 15 11 H 0.000000 12 C 2.136210 0.000000 13 H 3.057875 1.075673 0.000000 14 C 2.704353 1.360698 2.101994 0.000000 15 H 3.762989 2.118105 2.432479 1.074753 0.000000 16 H 2.555481 2.117059 3.053013 1.072376 1.807946 16 16 H 0.000000 Interatomic angles: C1-C2-H3=150.4841 C2-C1-H4= 93.5112 C2-C1-H5=146.2955 H4-C1-H5=112.5552 C1-C2-H6= 93.7355 H3-C2-H6=114.7077 C1-C2-C7= 30.4349 H3-C2-C7=120.395 H6-C2-C7=120.4843 C2-C7-H8=118.7891 C2-C1-H9=114.4199 H4-C1-H9= 85.6041 H5-C1-H9= 89.5 C2-C1-C10= 92.2598 H4-C1-C10=100.3092 H5-C1-C10=103.0726 H9-C1-C10= 25.817 C1-C10-H11=100.3076 C1-C10-C12=103.3989 H11-C10-C12=116.9053 C10-C12-H13=117.6305 C10-C12-C14=120.5469 H13-C12-C14=118.79 C12-C14-H15=120.3935 C12-C14-H16=120.4833 H15-C14-H16=114.7101 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.929662 1.213722 0.250170 2 6 0 -1.024224 -1.200119 0.264088 3 1 0 -1.303989 -2.127855 -0.200841 4 1 0 -0.841006 1.282425 1.321145 5 1 0 -1.301453 2.122876 -0.192962 6 1 0 -0.799567 -1.272811 1.310166 7 6 0 -1.412605 -0.013912 -0.277723 8 1 0 -1.806863 -0.005885 -1.278513 9 1 0 1.300828 2.122861 0.192890 10 6 0 0.929383 1.213981 -0.250156 11 1 0 0.840677 1.282557 -1.321121 12 6 0 1.412614 -0.013573 0.277731 13 1 0 1.806885 -0.005452 1.278509 14 6 0 1.024512 -1.199868 -0.264099 15 1 0 1.304519 -2.127520 0.200822 16 1 0 0.799862 -1.272575 -1.310157 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5879645 4.0300208 2.4691017 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7428274449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.624309930 A.U. after 10 cycles Convg = 0.6611D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 27 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.66D-15 Conv= 1.00D-12. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 60.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007625420 0.022388765 -0.004672632 2 6 0.007382675 -0.022520371 -0.001406948 3 1 0.000275913 -0.000305960 0.000177694 4 1 0.000261611 -0.000492703 -0.000116683 5 1 -0.000150543 -0.000043020 0.000071574 6 1 -0.000040607 0.000978517 -0.000282617 7 6 0.000326893 0.000523721 0.006007524 8 1 0.000143223 -0.000148038 0.000213429 9 1 0.000016368 0.000073187 -0.000174203 10 6 0.007837560 -0.022694605 -0.002511469 11 1 -0.000250091 0.000486760 -0.000171348 12 6 -0.000465225 -0.000075471 0.006010604 13 1 -0.000152677 0.000162567 0.000199657 14 6 -0.007339304 0.022340569 -0.003298171 15 1 -0.000280892 0.000318223 0.000156735 16 1 0.000060515 -0.000992142 -0.000203146 ------------------------------------------------------------------- Cartesian Forces: Max 0.022694605 RMS 0.007023331 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.013110( 1) 3 H 2 0.000291( 2) 1 -0.000310( 16) 4 H 1 -0.000043( 3) 2 0.000243( 17) 3 -0.000399( 30) 0 5 H 1 -0.000134( 4) 2 0.000145( 18) 3 0.000092( 31) 0 6 H 2 -0.000233( 5) 1 -0.000543( 19) 4 -0.001932( 32) 0 7 C 2 -0.020085( 6) 1 -0.013266( 20) 4 0.001202( 33) 0 8 H 7 0.000128( 7) 2 -0.000369( 21) 1 0.000350( 34) 0 9 H 1 0.000125( 8) 7 0.000426( 22) 2 0.000378( 35) 0 10 C 1 -0.000325( 9) 7 0.090077( 23) 2 0.042554( 36) 0 11 H 10 -0.000034( 10) 1 0.001119( 24) 7 0.000317( 37) 0 12 C 10 0.010064( 11) 1 0.091032( 25) 7 -0.005901( 38) 0 13 H 12 0.000132( 12) 10 0.000485( 26) 1 -0.000222( 39) 0 14 C 12 -0.007337( 13) 10 0.024293( 27) 1 0.042275( 40) 0 15 H 14 0.000299( 14) 12 -0.000373( 28) 10 -0.000500( 41) 0 16 H 14 -0.000219( 15) 12 -0.000004( 29) 10 -0.001730( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.091031796 RMS 0.022647383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 6 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38233 B2 0.00240 0.39567 B3 -0.00032 -0.00003 0.38871 B4 0.00764 0.00019 0.00305 0.38863 B5 0.00068 0.00308 0.00057 -0.00006 0.39955 B6 -0.18245 0.00065 0.00723 -0.00920 0.00478 B7 0.00001 0.00114 -0.00036 0.00109 -0.00028 B8 -0.00231 0.00007 0.00044 0.00063 0.00011 B9 0.03932 0.00052 0.00190 0.00132 -0.00076 B10 -0.00099 -0.00002 -0.00049 0.00069 0.00001 B11 -0.07274 -0.00022 -0.00078 -0.00061 0.00237 B12 -0.00026 -0.00008 0.00037 -0.00004 0.00028 B13 0.02743 -0.00096 0.00134 -0.00007 0.00000 B14 0.00001 0.00055 -0.00002 0.00002 0.00068 B15 0.00251 0.00068 0.00001 -0.00003 -0.00035 A1 0.00917 0.00090 0.00042 0.00145 -0.02080 A2 0.00681 -0.00065 -0.00191 -0.01976 0.00177 A3 0.07963 0.00205 -0.01570 0.00302 -0.00011 A4 0.00067 -0.02203 0.00152 -0.00059 -0.00244 A5 0.61109 -0.03433 0.03013 -0.01504 0.02866 A6 -0.00343 -0.00174 -0.00428 0.00130 0.00511 A7 0.00522 -0.00014 0.00244 0.00133 -0.00058 A8 -0.00276 0.00168 -0.00686 -0.00545 0.00448 A9 -0.01525 0.00005 0.00054 0.00011 0.00005 A10 -0.12466 0.00192 -0.00567 0.00141 0.00185 A11 0.00018 0.00023 0.00050 -0.00026 0.00005 A12 -0.06237 0.00142 -0.00083 0.00021 0.00233 A13 -0.00086 -0.00037 -0.00001 -0.00004 -0.00013 A14 -0.00171 -0.00020 -0.00019 0.00006 0.00050 D1 -0.00800 0.00422 0.00685 0.00533 0.00171 D2 -0.01298 -0.00033 -0.00792 -0.00526 0.00078 D3 0.01764 -0.00351 -0.00198 -0.00007 -0.01477 D4 0.01418 -0.00070 0.00699 0.00341 0.01469 D5 0.00094 -0.00068 0.00129 -0.00042 0.00077 D6 -0.00387 -0.00001 -0.00016 -0.00053 0.00000 D7 0.00276 0.00119 -0.00080 -0.00427 -0.00850 D8 -0.00119 0.00002 0.00062 -0.00019 -0.00014 D9 -0.02816 -0.00168 -0.00334 0.00079 -0.00488 D10 0.00144 0.00005 -0.00072 0.00002 -0.00101 D11 -0.10032 -0.00056 -0.00249 -0.00053 0.00183 D12 -0.00207 -0.00018 -0.00022 -0.00018 -0.00003 D13 0.00390 -0.00010 0.00023 0.00004 -0.00035 B6 B7 B8 B9 B10 B6 0.62953 B7 0.01298 0.38914 B8 0.00448 0.00016 0.17694 B9 -0.04050 -0.00017 -0.07693 0.20132 B10 0.00228 0.00037 -0.00051 0.00440 0.38874 B11 0.08571 -0.00031 -0.01070 0.04895 0.00432 B12 0.00015 -0.00005 0.00079 -0.00032 -0.00036 B13 -0.06856 0.00001 0.00297 -0.00823 0.00215 B14 -0.00121 -0.00008 -0.00042 0.00122 -0.00003 B15 -0.00199 0.00028 0.00047 -0.00123 0.00057 A1 0.02765 -0.00201 -0.00009 -0.00150 0.00002 A2 0.02450 0.00482 -0.00088 0.00294 0.00060 A3 -0.08795 -0.00166 0.00036 -0.01028 -0.00003 A4 0.03452 0.00493 0.00007 0.00704 -0.00011 A5 -0.19035 0.05527 -0.00635 0.02214 0.00021 A6 0.00864 0.00233 0.00038 -0.00107 -0.00020 A7 -0.01491 -0.00077 0.75685 -0.19419 0.01707 A8 0.10647 0.00074 -0.75604 0.51460 -0.02367 A9 0.02142 0.00102 0.00138 0.03141 -0.01177 A10 0.18895 -0.00060 -0.00263 0.35002 -0.00968 A11 0.00042 0.00003 -0.00041 -0.00026 0.00452 A12 0.05312 0.00004 -0.00530 0.06164 -0.00398 A13 0.00682 0.00027 0.00036 -0.00270 0.00015 A14 0.00174 -0.00004 0.00013 -0.00344 0.00199 D1 0.00671 0.00015 0.00095 -0.01886 -0.00012 D2 0.01928 -0.00026 -0.00137 0.01327 -0.00001 D3 -0.04217 -0.00229 0.00136 0.03521 0.00031 D4 0.01710 0.00436 0.00119 -0.05828 -0.00076 D5 0.00461 0.00590 -0.00024 -0.00156 0.00082 D6 0.00574 0.00061 -0.04109 0.01666 -0.03593 D7 0.07660 -0.00001 0.03601 0.13717 0.03338 D8 0.00017 0.00011 0.00344 -0.01160 -0.00249 D9 0.06075 0.00134 -0.00515 -0.00508 -0.01994 D10 -0.00155 0.00000 0.00471 -0.00396 0.00004 D11 0.14674 0.00102 0.00186 0.12959 -0.00256 D12 0.02957 -0.00019 -0.00077 -0.00942 -0.00190 D13 -0.01432 0.00086 0.00082 0.03121 -0.00130 B11 B12 B13 B14 B15 B11 0.43262 B12 0.00580 0.38915 B13 0.07500 0.00694 0.55831 B14 0.00052 0.00114 0.00437 0.39569 B15 0.00200 -0.00028 0.00389 0.00308 0.39960 A1 0.00009 0.00030 0.00156 -0.00034 -0.00012 A2 -0.00036 0.00006 -0.00129 0.00002 -0.00014 A3 0.00081 0.00010 -0.00248 -0.00007 -0.00015 A4 -0.00025 0.00023 -0.00327 -0.00023 0.00038 A5 -0.05619 -0.00076 0.03904 -0.00205 0.00203 A6 0.00007 -0.00003 -0.00115 -0.00023 0.00034 A7 0.06262 0.00326 -0.00397 0.00283 -0.00200 A8 -0.19236 -0.00464 0.10999 -0.00096 0.00363 A9 -0.03837 -0.00247 0.01425 0.00003 -0.00172 A10 -0.08302 -0.00156 0.13975 0.00059 0.00338 A11 0.03772 0.00006 -0.03940 0.00138 -0.00452 A12 0.08445 -0.02352 0.07505 0.00971 -0.00914 A13 0.00169 -0.00202 0.03914 0.00184 -0.02004 A14 -0.00447 0.00536 0.04198 -0.02030 0.00158 D1 0.00385 -0.00042 0.01007 -0.00019 -0.00019 D2 -0.00373 0.00032 0.00479 0.00007 0.00017 D3 0.00726 0.00097 -0.01549 -0.00006 -0.00052 D4 0.00530 -0.00158 -0.00599 0.00021 0.00068 D5 -0.00113 0.00000 0.00046 0.00002 0.00096 D6 0.05581 -0.00309 0.01820 0.00267 0.00095 D7 -0.15652 0.00449 0.04978 -0.00325 -0.00041 D8 0.03501 0.00462 -0.00180 -0.00064 0.00166 D9 -0.01068 -0.00515 0.03042 0.00056 -0.00618 D10 0.00399 -0.00631 -0.01090 0.00116 -0.00225 D11 -0.01658 0.00711 0.10696 -0.00039 -0.00409 D12 -0.02748 0.00002 0.00461 0.00667 0.00648 D13 0.01463 -0.00078 -0.01615 -0.00796 -0.01286 A1 A2 A3 A4 A5 A1 0.26902 A2 0.00071 0.26788 A3 0.00570 0.09080 0.26059 A4 0.11818 0.00139 0.00005 0.26917 A5 -0.17470 0.17331 -0.05553 0.12691 3.30575 A6 -0.00387 -0.01904 0.00654 0.01785 -0.27984 A7 0.00027 0.00195 -0.00407 0.00017 0.01299 A8 -0.01096 0.00457 0.03416 0.01755 -0.26898 A9 0.00025 -0.00117 0.00396 -0.00012 -0.02486 A10 -0.00508 0.01142 -0.00433 0.02224 -0.28216 A11 -0.00037 -0.00050 0.00082 0.00009 -0.00440 A12 -0.00405 -0.00086 -0.00225 -0.00122 -0.11161 A13 0.00164 0.00017 0.00031 0.00006 0.00678 A14 -0.00066 0.00004 0.00035 -0.00071 -0.00640 D1 -0.00548 -0.05000 -0.01329 -0.01905 -0.00018 D2 0.00076 0.04869 0.01261 0.00121 0.00139 D3 0.01886 -0.00008 -0.00098 -0.00577 0.00280 D4 -0.01368 0.05366 -0.02555 0.02352 0.10558 D5 0.00231 0.00136 0.00367 -0.00178 0.05554 D6 0.00023 -0.00161 0.00296 0.00026 -0.00081 D7 0.00056 0.01016 0.03769 0.02693 -0.09608 D8 0.00014 -0.00003 0.00023 -0.00009 -0.00155 D9 0.00612 0.00435 -0.00124 0.00769 0.13487 D10 -0.00007 0.00070 -0.00009 0.00098 -0.00169 D11 -0.00069 0.00022 0.00028 0.00645 -0.04233 D12 0.00072 0.00033 0.00070 0.00308 0.02208 D13 0.00089 -0.00041 -0.00072 -0.00022 0.02205 A6 A7 A8 A9 A10 A6 0.29821 A7 -0.00008 5.35819 A8 0.00198 -5.36045 6.46375 A9 -0.00146 -0.04384 0.00520 0.20964 A10 -0.00110 -0.05709 0.64866 0.00811 1.02630 A11 0.00035 -0.00715 0.00508 -0.00932 -0.01151 A12 -0.00317 0.05855 -0.04232 -0.00399 0.12908 A13 0.00048 0.00786 -0.02167 0.00027 -0.02922 A14 -0.00068 -0.00358 -0.02249 -0.00076 -0.02302 D1 0.00314 -0.00549 -0.01179 0.00350 -0.03355 D2 -0.00184 0.00644 -0.05875 -0.00462 -0.00471 D3 -0.00375 -0.00472 0.15529 0.00393 0.18294 D4 -0.01393 -0.00319 -0.02917 -0.02405 -0.11331 D5 -0.02549 0.00033 -0.00989 0.00022 -0.00687 D6 -0.00092 -0.16383 0.16940 0.08236 -0.10688 D7 0.00098 0.17674 0.16877 -0.07575 0.37197 D8 0.00013 -0.11308 0.12820 -0.00648 -0.04368 D9 0.00308 0.15062 -0.18480 0.05847 -0.03420 D10 -0.00025 -0.01725 0.02398 -0.01784 0.00550 D11 0.00108 -0.00967 0.30032 -0.02228 0.33225 D12 0.00074 0.00232 -0.06648 0.00002 -0.12003 D13 0.00065 -0.00410 0.15833 0.00638 0.13389 A11 A12 A13 A14 D1 A11 0.29752 A12 0.14170 0.52541 A13 0.00538 0.01323 0.26546 A14 -0.02131 -0.01920 0.10443 0.26615 D1 -0.00025 -0.00652 0.00050 0.00146 0.10210 D2 -0.00025 -0.00157 -0.00019 -0.00044 -0.06206 D3 -0.00084 -0.00893 0.00177 -0.00100 -0.00824 D4 -0.00034 0.02294 -0.00226 0.00069 -0.07238 D5 0.00032 -0.00264 -0.00009 -0.00086 0.01859 D6 -0.00785 0.04366 0.00901 0.00175 0.00108 D7 0.00619 -0.14805 -0.01218 -0.02454 0.04044 D8 0.01772 -0.00132 0.00040 0.00130 0.00155 D9 -0.02697 -0.07979 0.01627 -0.02179 0.01857 D10 0.02756 0.03321 -0.00408 0.00495 -0.00008 D11 -0.02901 0.01328 0.00153 -0.03160 -0.00528 D12 0.00586 -0.07243 -0.01849 -0.03789 -0.00056 D13 0.00991 0.01692 0.04000 0.01330 0.00089 D2 D3 D4 D5 D6 D2 0.06115 D3 0.00123 0.18443 D4 0.03939 -0.18351 0.45002 D5 -0.00586 0.03446 -0.06700 0.09786 D6 -0.00109 0.00134 -0.00189 0.00022 0.80784 D7 -0.05548 0.20342 -0.34784 -0.00750 -0.81495 D8 -0.00142 -0.00026 -0.00099 -0.00078 0.21320 D9 0.00330 0.10835 -0.13442 -0.00213 0.23546 D10 0.00014 -0.00030 0.00012 -0.00167 0.00027 D11 -0.00610 0.11208 -0.09189 -0.00458 0.00292 D12 -0.00080 0.00426 -0.00174 -0.00034 -0.00507 D13 0.00161 0.00295 -0.00706 -0.00018 0.00062 D7 D8 D9 D10 D11 D7 1.46085 D8 -0.21103 0.25862 D9 0.05633 -0.13641 0.64666 D10 0.00562 0.00339 -0.00188 0.10019 D11 0.25295 0.00691 0.28663 -0.06953 0.54084 D12 -0.01479 -0.00230 0.03711 -0.02165 -0.00647 D13 0.09418 0.00057 0.09086 -0.02723 0.20055 D12 D13 D12 0.12234 D13 -0.02163 0.13977 ANGLE THETA= 138.65186 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 61 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.56507 0.00013 0.00000 0.00015 0.00015 4.56522 B2 2.03101 0.00018 0.00000 0.00025 0.00025 2.03126 B3 2.03492 -0.00006 0.00000 -0.00010 -0.00010 2.03482 B4 2.03631 0.00012 0.00000 0.00017 0.00017 2.03648 B5 2.02654 -0.00006 0.00000 -0.00010 -0.00010 2.02643 B6 2.57134 0.00010 0.00000 0.00019 0.00019 2.57153 B7 2.03274 0.00015 0.00000 0.00021 0.00021 2.03295 B8 4.55299 0.00028 0.00000 0.00035 0.00035 4.55334 B9 3.63809 -0.00011 0.00000 -0.00005 -0.00005 3.63805 B10 2.03489 -0.00005 0.00000 -0.00007 -0.00007 2.03482 B11 2.68519 -0.00006 0.00000 -0.00009 -0.00009 2.68510 B12 2.03273 0.00015 0.00000 0.00022 0.00022 2.03295 B13 2.57135 0.00014 0.00000 0.00019 0.00019 2.57154 B14 2.03099 0.00019 0.00000 0.00027 0.00027 2.03126 B15 2.02650 -0.00004 0.00000 -0.00007 -0.00007 2.02643 A1 2.62644 -0.00014 0.00000 -0.00022 -0.00022 2.62623 A2 1.63208 -0.00008 0.00000 -0.00010 -0.00010 1.63198 A3 2.55334 -0.00009 0.00000 -0.00010 -0.00010 2.55324 A4 1.63599 -0.00008 0.00000 -0.00012 -0.00012 1.63588 A5 0.53119 -0.00008 0.00000 -0.00003 -0.00003 0.53116 A6 2.07326 -0.00001 0.00000 -0.00003 -0.00003 2.07323 A7 2.25471 0.00044 0.00000 0.00014 0.00014 2.25485 A8 1.80469 -0.00009 0.00000 -0.00002 -0.00002 1.80467 A9 1.75070 -0.00008 0.00000 -0.00012 -0.00012 1.75058 A10 1.80465 0.00008 0.00000 0.00001 0.00001 1.80466 A11 2.05304 0.00003 0.00000 0.00007 0.00007 2.05311 A12 2.10394 0.00003 0.00000 0.00000 0.00000 2.10394 A13 2.10126 -0.00008 0.00000 -0.00012 -0.00012 2.10115 A14 2.10283 -0.00010 0.00000 -0.00015 -0.00015 2.10268 D1 2.74431 0.00006 0.00000 0.00005 0.00005 2.74437 D2 0.27159 -0.00011 0.00000 -0.00042 -0.00042 0.27117 D3 -0.13406 0.00003 0.00000 0.00016 0.00016 -0.13390 D4 2.53953 0.00008 0.00000 0.00019 0.00019 2.53972 D5 2.78979 0.00006 0.00000 0.00013 0.00013 2.78992 D6 1.19186 0.00000 0.00000 0.00005 0.00005 1.19191 D7 1.21756 0.00008 0.00000 0.00005 0.00005 1.21761 D8 1.15800 0.00000 0.00000 -0.00001 -0.00001 1.15799 D9 -0.95512 -0.00010 0.00000 -0.00007 -0.00007 -0.95519 D10 -1.57623 -0.00001 0.00000 -0.00004 -0.00004 -1.57627 D11 1.21754 0.00009 0.00000 0.00007 0.00007 1.21761 D12 -3.02520 -0.00006 0.00000 -0.00013 -0.00013 -3.02534 D13 0.54958 -0.00005 0.00000 -0.00010 -0.00010 0.54948 Item Value Threshold Pt 6 Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.000415 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in energy=-2.351789D-07 Optimization completed. -- Optimized point # 6 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4158 -DE/DX = 0.0131 ! ! B2 1.0749 -DE/DX = 0.0003 ! ! B3 1.0768 -DE/DX = 0.0 ! ! B4 1.0777 -DE/DX = -0.0001 ! ! B5 1.0723 -DE/DX = -0.0002 ! ! B6 1.3608 -DE/DX = -0.0201 ! ! B7 1.0758 -DE/DX = 0.0001 ! ! B8 2.4095 -DE/DX = 0.0001 ! ! B9 1.9252 -DE/DX = -0.0003 ! ! B10 1.0768 -DE/DX = 0.0 ! ! B11 1.4209 -DE/DX = 0.0101 ! ! B12 1.0758 -DE/DX = 0.0001 ! ! B13 1.3608 -DE/DX = -0.0073 ! ! B14 1.0749 -DE/DX = 0.0003 ! ! B15 1.0723 -DE/DX = -0.0002 ! ! A1 150.4717 -DE/DX = -0.0003 ! ! A2 93.5053 -DE/DX = 0.0002 ! ! A3 146.2898 -DE/DX = 0.0001 ! ! A4 93.7288 -DE/DX = -0.0005 ! ! A5 30.433 -DE/DX = -0.0133 ! ! A6 118.7874 -DE/DX = -0.0004 ! ! A7 129.1936 -DE/DX = 0.0004 ! ! A8 103.3999 -DE/DX = 0.0901 ! ! A9 100.3008 -DE/DX = 0.0011 ! ! A10 103.3994 -DE/DX = 0.091 ! ! A11 117.6346 -DE/DX = 0.0005 ! ! A12 120.5468 -DE/DX = 0.0243 ! ! A13 120.3869 -DE/DX = -0.0004 ! ! A14 120.4749 -DE/DX = 0.0 ! ! D1 157.2406 -DE/DX = -0.0004 ! ! D2 15.5371 -DE/DX = 0.0001 ! ! D3 -7.6717 -DE/DX = -0.0019 ! ! D4 145.5154 -DE/DX = 0.0012 ! ! D5 159.8505 -DE/DX = 0.0004 ! ! D6 68.2912 -DE/DX = 0.0004 ! ! D7 69.7638 -DE/DX = 0.0426 ! ! D8 66.348 -DE/DX = 0.0003 ! ! D9 -54.7286 -DE/DX = -0.0059 ! ! D10 -90.3135 -DE/DX = -0.0002 ! ! D11 69.7638 -DE/DX = 0.0423 ! ! D12 -173.3391 -DE/DX = -0.0005 ! ! D13 31.4829 -DE/DX = -0.0017 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 3.44256 NET REACTION COORDINATE UP TO THIS POINT = 0.59544 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.416905( 1) 3 3 H 2 1.075357( 2) 1 150.658( 16) 4 4 H 1 1.076984( 3) 2 93.418( 17) 3 157.943( 30) 0 5 5 H 1 1.078346( 4) 2 145.875( 18) 3 17.782( 31) 0 6 6 H 2 1.071844( 5) 1 93.670( 19) 4 -8.793( 32) 0 7 7 C 2 1.357077( 6) 1 30.525( 20) 4 145.036( 33) 0 8 8 H 7 1.076255( 7) 2 118.868( 21) 1 159.925( 34) 0 9 9 H 1 2.402915( 8) 7 129.512( 22) 2 68.460( 35) 0 10 10 C 1 1.910383( 9) 7 103.630( 23) 2 69.982( 36) 0 11 11 H 10 1.077010( 10) 1 100.849( 24) 7 66.336( 37) 0 12 12 C 10 1.425547( 11) 1 103.637( 25) 7 -54.714( 38) 0 13 13 H 12 1.076278( 12) 10 117.572( 26) 1 -90.192( 39) 0 14 14 C 12 1.357070( 13) 10 120.557( 27) 1 69.986( 40) 0 15 15 H 14 1.075401( 14) 12 120.556( 28) 10 -172.706( 41) 0 16 16 H 14 1.071920( 15) 12 120.667( 29) 10 30.777( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.416905 3 1 0 0.526947 0.000000 3.354306 4 1 0 -0.996384 -0.403722 -0.064208 5 1 0 0.576045 -0.184752 -0.892675 6 1 0 -1.041109 -0.245425 2.485519 7 6 0 0.671869 -0.153965 1.247912 8 1 0 1.744676 -0.067903 1.249953 9 1 0 -0.916082 1.978975 -1.009184 10 6 0 -0.364763 1.873227 -0.086794 11 1 0 0.633518 2.271044 -0.158401 12 6 0 -1.070948 2.134569 1.123656 13 1 0 -2.143524 2.047721 1.103353 14 6 0 -0.432053 2.083900 2.319852 15 1 0 -0.984796 2.165088 3.238748 16 1 0 0.607124 2.335624 2.395735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.416905 0.000000 3 H 3.395445 1.075357 0.000000 4 H 1.076984 2.704015 3.764275 0.000000 5 H 1.078346 3.364414 4.251282 1.790765 0.000000 6 H 2.705909 1.071844 1.809371 2.555027 3.745806 7 C 1.425622 1.357077 2.116980 2.137079 2.142952 8 H 2.147297 2.100067 2.432237 3.058300 2.443400 9 H 2.402915 4.061236 5.003871 2.564502 2.630919 10 C 1.910383 3.148101 4.018121 2.363039 2.402050 11 H 2.363065 3.491588 4.184269 3.133660 2.563863 12 C 2.639302 2.715844 3.476414 2.803480 3.486750 13 H 3.163107 3.242418 4.048625 2.947660 4.045259 14 C 3.148178 2.130429 2.516429 3.491486 4.059972 15 H 4.018323 2.516517 2.643166 4.184308 5.002662 16 H 3.400483 2.413335 2.525951 4.015790 4.143296 6 7 8 9 10 6 H 0.000000 7 C 2.115261 0.000000 8 H 3.052660 1.076255 0.000000 9 H 4.144458 3.487909 4.046361 0.000000 10 C 3.400430 2.639234 3.163006 1.079786 0.000000 11 H 4.015881 2.803543 2.947677 1.791758 1.077010 12 C 2.742249 2.879277 3.576949 2.144107 1.425547 13 H 2.895551 3.576976 4.428934 2.444208 2.147298 14 C 2.413327 2.715831 3.242389 3.365675 2.416786 15 H 2.526084 3.476489 4.048651 4.252562 3.395416 16 H 3.063747 2.742215 2.895476 3.747109 2.705794 11 12 13 14 15 11 H 0.000000 12 C 2.137170 0.000000 13 H 3.058408 1.076278 0.000000 14 C 2.704108 1.357070 2.100074 0.000000 15 H 3.764410 2.117066 2.432352 1.075401 0.000000 16 H 2.555088 2.115309 3.052737 1.071920 1.809410 16 16 H 0.000000 Interatomic angles: C1-C2-H3=150.6581 C2-C1-H4= 93.4179 C2-C1-H5=145.8753 H4-C1-H5=112.3731 C1-C2-H6= 93.6703 H3-C2-H6=114.8451 C1-C2-C7= 30.5253 H3-C2-C7=120.5503 H6-C2-C7=120.6674 C2-C7-H8=118.868 C2-C1-H9=114.8335 H4-C1-H9= 86.0424 H5-C1-H9= 89.8331 C2-C1-C10= 92.604 H4-C1-C10=100.8487 H5-C1-C10=103.4375 H9-C1-C10= 25.917 C1-C10-H11=100.8494 C1-C10-C12=103.637 H11-C10-C12=116.6093 C10-C12-H13=117.5721 C10-C12-C14=120.5567 H13-C12-C14=118.8674 C12-C14-H15=120.5558 C12-C14-H16=120.6665 H15-C14-H16=114.839 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.921418 1.215519 -0.249259 2 6 0 1.032270 -1.198788 -0.265578 3 1 0 1.307372 -2.127721 0.201107 4 1 0 0.841561 1.283374 -1.321133 5 1 0 1.299858 2.123545 0.192444 6 1 0 0.796876 -1.271232 -1.308742 7 6 0 1.412641 -0.014743 0.277574 8 1 0 1.808121 -0.005393 1.278490 9 1 0 -1.302714 2.123287 -0.192724 10 6 0 -0.922751 1.214362 0.249342 11 1 0 -0.842993 1.282463 1.321234 12 6 0 -1.412609 -0.016320 -0.277577 13 1 0 -1.808121 -0.007390 -1.278509 14 6 0 -1.030897 -1.199949 0.265524 15 1 0 -1.305016 -2.129266 -0.201075 16 1 0 -0.795375 -1.272151 1.308754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5864670 4.0287724 2.4681643 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7179619875 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.625794612 A.U. after 13 cycles Convg = 0.4500D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.51D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 60.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007379086 0.024878754 -0.005474565 2 6 0.008105540 -0.024948036 -0.000835025 3 1 -0.000001957 -0.000469544 -0.000247449 4 1 0.000120517 -0.000541433 -0.000180215 5 1 -0.000422606 0.000037992 0.000357510 6 1 -0.000220991 0.000993008 -0.000238073 7 6 0.000840271 0.000672198 0.006402280 8 1 -0.000284099 -0.000223092 0.000213409 9 1 0.000919615 -0.000102515 0.001273359 10 6 0.007037003 -0.025169577 -0.004026360 11 1 -0.000136664 0.000521461 -0.000216620 12 6 -0.001073807 -0.000099618 0.006435251 13 1 0.000299630 0.000244357 0.000196829 14 6 -0.007990215 0.024791113 -0.003187414 15 1 0.000015254 0.000436508 -0.000320782 16 1 0.000171592 -0.001021576 -0.000152132 ------------------------------------------------------------------- Cartesian Forces: Max 0.025169577 RMS 0.007734298 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.014614( 1) 3 H 2 -0.000217( 2) 1 -0.000243( 16) 4 H 1 0.000102( 3) 2 0.000355( 17) 3 -0.000574( 30) 0 5 H 1 -0.000528( 4) 2 0.000290( 18) 3 0.000106( 31) 0 6 H 2 -0.000028( 5) 1 -0.000480( 19) 4 -0.002056( 32) 0 7 C 2 -0.022072( 6) 1 -0.015125( 20) 4 0.001518( 33) 0 8 H 7 -0.000301( 7) 2 -0.000358( 21) 1 0.000417( 34) 0 9 H 1 -0.000970( 8) 7 -0.005545( 22) 2 0.000752( 35) 0 10 C 1 0.000086( 9) 7 0.106425( 23) 2 0.046732( 36) 0 11 H 10 0.000080( 10) 1 0.001103( 24) 7 0.000387( 37) 0 12 C 10 0.011237( 11) 1 0.101324( 25) 7 -0.006913( 38) 0 13 H 12 -0.000322( 12) 10 0.000488( 26) 1 -0.000296( 39) 0 14 C 12 -0.007804( 13) 10 0.027237( 27) 1 0.046893( 40) 0 15 H 14 -0.000249( 14) 12 -0.000390( 28) 10 -0.000772( 41) 0 16 H 14 -0.000084( 15) 12 0.000066( 29) 10 -0.001817( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.106424559 RMS 0.025786740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 7 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37507 B2 0.00221 0.39424 B3 -0.00024 -0.00004 0.38831 B4 0.00756 0.00019 0.00306 0.38674 B5 0.00058 0.00308 0.00057 -0.00006 0.40088 B6 -0.18132 0.00094 0.00709 -0.00904 0.00495 B7 0.00003 0.00115 -0.00036 0.00109 -0.00028 B8 -0.00205 0.00006 0.00044 0.00065 0.00011 B9 0.03969 0.00047 0.00202 0.00141 -0.00099 B10 -0.00098 -0.00002 -0.00050 0.00070 0.00000 B11 -0.06842 -0.00020 -0.00077 -0.00061 0.00232 B12 -0.00027 -0.00008 0.00037 -0.00003 0.00027 B13 0.02662 -0.00087 0.00129 -0.00007 0.00011 B14 0.00001 0.00054 -0.00002 0.00002 0.00067 B15 0.00247 0.00067 0.00000 -0.00003 -0.00034 A1 0.01017 0.00073 0.00048 0.00142 -0.02096 A2 0.00726 -0.00066 -0.00187 -0.01959 0.00180 A3 0.08010 0.00209 -0.01523 0.00310 -0.00011 A4 0.00080 -0.02216 0.00150 -0.00059 -0.00243 A5 0.59954 -0.03428 0.02989 -0.01478 0.02893 A6 -0.00364 -0.00176 -0.00426 0.00129 0.00515 A7 0.00435 -0.00013 0.00242 0.00132 -0.00057 A8 0.00195 0.00109 -0.00709 -0.00577 0.00358 A9 -0.01437 0.00005 0.00068 0.00011 0.00002 A10 -0.11133 0.00163 -0.00554 0.00146 0.00065 A11 0.00020 0.00023 0.00051 -0.00026 0.00006 A12 -0.05855 0.00132 -0.00083 0.00021 0.00235 A13 -0.00085 -0.00037 0.00000 -0.00003 -0.00014 A14 -0.00162 -0.00021 -0.00019 0.00006 0.00048 D1 -0.00706 0.00408 0.00720 0.00535 0.00133 D2 -0.01237 -0.00034 -0.00826 -0.00530 0.00075 D3 0.01805 -0.00310 -0.00201 -0.00008 -0.01484 D4 0.01148 -0.00097 0.00636 0.00371 0.01511 D5 0.00068 -0.00072 0.00121 -0.00036 0.00081 D6 -0.00367 -0.00001 -0.00017 -0.00051 -0.00001 D7 0.00929 0.00113 -0.00005 -0.00475 -0.00969 D8 -0.00115 0.00001 0.00062 -0.00019 -0.00014 D9 -0.02322 -0.00146 -0.00320 0.00076 -0.00541 D10 0.00149 0.00005 -0.00070 0.00003 -0.00101 D11 -0.09163 -0.00065 -0.00244 -0.00057 0.00127 D12 -0.00207 -0.00017 -0.00020 -0.00017 -0.00005 D13 0.00404 -0.00011 0.00023 0.00005 -0.00036 B6 B7 B8 B9 B10 B6 0.64409 B7 0.01298 0.38780 B8 0.00409 0.00017 0.17799 B9 -0.04112 -0.00016 -0.07853 0.20506 B10 0.00224 0.00037 -0.00055 0.00462 0.38825 B11 0.08116 -0.00032 -0.01042 0.04921 0.00433 B12 0.00015 -0.00005 0.00079 -0.00030 -0.00036 B13 -0.06446 0.00001 0.00271 -0.00832 0.00211 B14 -0.00110 -0.00008 -0.00043 0.00119 -0.00004 B15 -0.00184 0.00027 0.00044 -0.00142 0.00057 A1 0.02648 -0.00202 -0.00006 -0.00113 0.00003 A2 0.02416 0.00481 -0.00082 0.00243 0.00059 A3 -0.08863 -0.00162 0.00043 -0.01105 -0.00003 A4 0.03443 0.00494 0.00008 0.00728 -0.00011 A5 -0.18945 0.05490 -0.00593 0.02053 0.00025 A6 0.00904 0.00249 0.00035 -0.00108 -0.00022 A7 -0.01363 -0.00079 0.74254 -0.19138 0.01745 A8 0.09146 0.00081 -0.74068 0.51176 -0.02402 A9 0.01991 0.00102 0.00148 0.03099 -0.01143 A10 0.16976 -0.00063 -0.00238 0.35106 -0.00979 A11 0.00039 0.00003 -0.00033 -0.00031 0.00448 A12 0.05158 0.00004 -0.00521 0.06297 -0.00396 A13 0.00603 0.00028 0.00033 -0.00230 0.00019 A14 0.00152 -0.00002 0.00011 -0.00287 0.00197 D1 0.00593 0.00014 0.00101 -0.01890 -0.00011 D2 0.01853 -0.00028 -0.00138 0.01367 0.00000 D3 -0.04200 -0.00228 0.00133 0.03478 0.00031 D4 0.01986 0.00434 0.00114 -0.05770 -0.00092 D5 0.00476 0.00583 -0.00026 -0.00156 0.00080 D6 0.00542 0.00061 -0.04125 0.01662 -0.03535 D7 0.06163 -0.00003 0.03651 0.13682 0.03299 D8 0.00011 0.00011 0.00385 -0.01240 -0.00246 D9 0.05270 0.00130 -0.00565 -0.00554 -0.01962 D10 -0.00172 0.00001 0.00431 -0.00347 0.00010 D11 0.13375 0.00100 0.00160 0.13052 -0.00244 D12 0.02780 -0.00017 -0.00071 -0.00883 -0.00191 D13 -0.01423 0.00085 0.00079 0.03086 -0.00133 B11 B12 B13 B14 B15 B11 0.42428 B12 0.00574 0.38775 B13 0.07108 0.00700 0.57055 B14 0.00038 0.00115 0.00447 0.39414 B15 0.00192 -0.00028 0.00397 0.00308 0.40070 A1 0.00003 0.00030 0.00076 -0.00034 -0.00013 A2 -0.00026 0.00005 -0.00137 0.00001 -0.00014 A3 0.00070 0.00008 -0.00248 -0.00007 -0.00016 A4 -0.00014 0.00024 -0.00330 -0.00023 0.00035 A5 -0.05276 -0.00077 0.03551 -0.00187 0.00190 A6 0.00002 -0.00003 -0.00109 -0.00023 0.00033 A7 0.06241 0.00325 -0.00292 0.00293 -0.00192 A8 -0.18020 -0.00467 0.10100 -0.00135 0.00237 A9 -0.03747 -0.00248 0.01339 0.00003 -0.00171 A10 -0.07745 -0.00155 0.12657 -0.00002 0.00244 A11 0.03756 -0.00013 -0.03958 0.00138 -0.00454 A12 0.08205 -0.02357 0.07013 0.00940 -0.00940 A13 0.00228 -0.00204 0.03907 0.00173 -0.02022 A14 -0.00429 0.00537 0.04170 -0.02058 0.00153 D1 0.00346 -0.00042 0.00929 -0.00018 -0.00020 D2 -0.00340 0.00034 0.00454 0.00007 0.00016 D3 0.00710 0.00096 -0.01498 -0.00006 -0.00053 D4 0.00498 -0.00156 -0.00485 0.00019 0.00071 D5 -0.00116 0.00000 0.00056 0.00002 0.00096 D6 0.05531 -0.00304 0.01789 0.00265 0.00091 D7 -0.14851 0.00439 0.04451 -0.00331 -0.00095 D8 0.03503 0.00459 -0.00181 -0.00065 0.00167 D9 -0.00821 -0.00514 0.02844 0.00079 -0.00673 D10 0.00426 -0.00630 -0.01094 0.00120 -0.00229 D11 -0.01234 0.00704 0.09870 -0.00052 -0.00535 D12 -0.02568 -0.00001 0.00424 0.00643 0.00601 D13 0.01464 -0.00079 -0.01554 -0.00755 -0.01290 A1 A2 A3 A4 A5 A1 0.26946 A2 0.00076 0.26782 A3 0.00573 0.08812 0.26035 A4 0.11906 0.00137 0.00000 0.26931 A5 -0.17462 0.17337 -0.05652 0.12766 3.23124 A6 -0.00385 -0.01913 0.00659 0.01784 -0.27878 A7 0.00018 0.00178 -0.00443 0.00013 0.01178 A8 -0.00686 0.00550 0.03640 0.01864 -0.25282 A9 0.00030 -0.00136 0.00412 -0.00012 -0.02372 A10 -0.00306 0.01144 -0.00520 0.02339 -0.27346 A11 -0.00032 -0.00050 0.00083 0.00010 -0.00429 A12 -0.00347 -0.00082 -0.00230 -0.00114 -0.10350 A13 0.00161 0.00016 0.00028 0.00004 0.00596 A14 -0.00068 0.00004 0.00034 -0.00076 -0.00557 D1 -0.00468 -0.05200 -0.01334 -0.01679 -0.00273 D2 0.00079 0.05070 0.01263 0.00120 0.00188 D3 0.01700 -0.00021 -0.00107 -0.00611 0.00088 D4 -0.01264 0.05587 -0.02617 0.02157 0.10917 D5 0.00171 0.00128 0.00357 -0.00149 0.05461 D6 0.00022 -0.00159 0.00292 0.00026 -0.00053 D7 0.00120 0.00911 0.04035 0.02786 -0.10284 D8 0.00013 0.00004 0.00024 -0.00010 -0.00144 D9 0.00461 0.00431 -0.00148 0.00804 0.11959 D10 -0.00008 0.00067 -0.00012 0.00095 -0.00173 D11 -0.00019 0.00035 0.00022 0.00700 -0.04506 D12 0.00081 0.00034 0.00064 0.00308 0.02101 D13 0.00075 -0.00043 -0.00077 -0.00021 0.02002 A6 A7 A8 A9 A10 A6 0.29808 A7 0.00001 5.20501 A8 0.00150 -5.21126 6.34596 A9 -0.00150 -0.04534 0.00824 0.21204 A10 -0.00140 -0.06008 0.68684 0.01083 1.05766 A11 0.00034 -0.00731 0.00531 -0.00966 -0.01158 A12 -0.00317 0.05876 -0.02919 -0.00311 0.12630 A13 0.00045 0.00782 -0.02014 0.00032 -0.02581 A14 -0.00067 -0.00354 -0.01968 -0.00064 -0.02071 D1 0.00305 -0.00579 -0.00649 0.00363 -0.03280 D2 -0.00171 0.00658 -0.05907 -0.00464 -0.00335 D3 -0.00337 -0.00464 0.15317 0.00371 0.17941 D4 -0.01397 -0.00311 -0.03373 -0.02505 -0.11259 D5 -0.02516 0.00035 -0.01064 0.00026 -0.00732 D6 -0.00097 -0.16133 0.16829 0.08409 -0.10770 D7 0.00068 0.17296 0.18676 -0.07543 0.39060 D8 0.00014 -0.11434 0.12946 -0.00679 -0.04534 D9 0.00290 0.15232 -0.18785 0.05963 -0.03571 D10 -0.00024 -0.01625 0.02349 -0.01677 0.00639 D11 0.00083 -0.00978 0.31730 -0.02044 0.34644 D12 0.00073 0.00185 -0.06285 0.00029 -0.11190 D13 0.00064 -0.00408 0.15558 0.00618 0.13215 A11 A12 A13 A14 D1 A11 0.29729 A12 0.14188 0.51283 A13 0.00524 0.01496 0.26588 A14 -0.02114 -0.01930 0.10598 0.26654 D1 -0.00029 -0.00638 0.00053 0.00150 0.10335 D2 -0.00020 -0.00139 -0.00014 -0.00041 -0.06429 D3 -0.00081 -0.00744 0.00162 -0.00083 -0.00792 D4 -0.00038 0.02078 -0.00218 0.00041 -0.07231 D5 0.00031 -0.00272 -0.00007 -0.00085 0.01852 D6 -0.00776 0.04349 0.00886 0.00172 0.00103 D7 0.00626 -0.13445 -0.01176 -0.02228 0.04273 D8 0.01767 -0.00123 0.00041 0.00131 0.00153 D9 -0.02673 -0.06480 0.01489 -0.01950 0.01716 D10 0.02750 0.03321 -0.00396 0.00487 -0.00010 D11 -0.02839 0.02456 0.00185 -0.02818 -0.00521 D12 0.00601 -0.06794 -0.01812 -0.03572 -0.00047 D13 0.01000 0.01876 0.03803 0.01294 0.00069 D2 D3 D4 D5 D6 D2 0.06342 D3 0.00120 0.18320 D4 0.03987 -0.18235 0.44928 D5 -0.00541 0.03551 -0.06691 0.09765 D6 -0.00101 0.00127 -0.00177 0.00024 0.80210 D7 -0.05670 0.19749 -0.34736 -0.00767 -0.80903 D8 -0.00138 -0.00028 -0.00093 -0.00074 0.21067 D9 0.00323 0.10275 -0.12705 -0.00203 0.23226 D10 0.00017 -0.00033 0.00019 -0.00164 0.00003 D11 -0.00575 0.10760 -0.08863 -0.00472 0.00270 D12 -0.00069 0.00385 -0.00160 -0.00036 -0.00514 D13 0.00159 0.00251 -0.00624 -0.00013 0.00050 D7 D8 D9 D10 D11 D7 1.45176 D8 -0.20851 0.25746 D9 0.04179 -0.13579 0.61138 D10 0.00598 0.00341 -0.00208 0.10030 D11 0.25325 0.00705 0.26885 -0.07110 0.53308 D12 -0.01410 -0.00231 0.03465 -0.02243 -0.00398 D13 0.09046 0.00048 0.08624 -0.02823 0.19670 D12 D13 D12 0.12040 D13 -0.02046 0.13812 ANGLE THETA= 136.71094 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 66 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.56729 0.00001 0.00000 0.00015 0.00015 4.56744 B2 2.03213 -0.00055 0.00000 -0.00078 -0.00078 2.03135 B3 2.03521 0.00020 0.00000 0.00028 0.00028 2.03548 B4 2.03778 -0.00037 0.00000 -0.00054 -0.00054 2.03724 B5 2.02549 0.00027 0.00000 0.00038 0.00038 2.02587 B6 2.56450 0.00012 0.00000 0.00012 0.00012 2.56463 B7 2.03383 -0.00046 0.00000 -0.00065 -0.00065 2.03318 B8 4.54085 -0.00109 0.00000 -0.00156 -0.00156 4.53929 B9 3.61010 0.00000 0.00000 0.00003 0.00003 3.61013 B10 2.03525 0.00019 0.00000 0.00026 0.00026 2.03551 B11 2.69389 0.00017 0.00000 0.00008 0.00008 2.69397 B12 2.03387 -0.00049 0.00000 -0.00069 -0.00069 2.03318 B13 2.56449 0.00016 0.00000 0.00014 0.00014 2.56463 B14 2.03221 -0.00059 0.00000 -0.00084 -0.00084 2.03137 B15 2.02564 0.00019 0.00000 0.00027 0.00027 2.02591 A1 2.62948 -0.00003 0.00000 -0.00004 -0.00004 2.62944 A2 1.63045 0.00003 0.00000 0.00001 0.00001 1.63046 A3 2.54600 0.00004 0.00000 0.00004 0.00004 2.54604 A4 1.63485 0.00001 0.00000 0.00000 0.00000 1.63485 A5 0.53277 -0.00008 0.00000 -0.00004 -0.00004 0.53273 A6 2.07464 -0.00001 0.00000 -0.00002 -0.00002 2.07462 A7 2.26042 -0.00124 0.00000 -0.00040 -0.00040 2.26002 A8 1.80869 0.00058 0.00000 0.00005 0.00005 1.80874 A9 1.76015 -0.00012 0.00000 -0.00017 -0.00017 1.75999 A10 1.80881 -0.00012 0.00000 -0.00004 -0.00004 1.80876 A11 2.05202 -0.00005 0.00000 -0.00005 -0.00005 2.05197 A12 2.10411 0.00017 0.00000 0.00008 0.00008 2.10420 A13 2.10410 -0.00001 0.00000 0.00000 0.00000 2.10409 A14 2.10603 -0.00001 0.00000 -0.00007 -0.00007 2.10596 D1 2.75662 0.00000 0.00000 -0.00015 -0.00015 2.75648 D2 0.31036 -0.00009 0.00000 -0.00041 -0.00041 0.30995 D3 -0.15346 0.00005 0.00000 0.00015 0.00015 -0.15331 D4 2.53135 0.00005 0.00000 0.00013 0.00013 2.53148 D5 2.79122 0.00001 0.00000 0.00008 0.00008 2.79130 D6 1.19485 0.00008 0.00000 0.00005 0.00005 1.19490 D7 1.22142 -0.00007 0.00000 0.00000 0.00000 1.22142 D8 1.15778 -0.00007 0.00000 -0.00008 -0.00008 1.15770 D9 -0.95494 0.00010 0.00000 0.00006 0.00006 -0.95488 D10 -1.57415 -0.00010 0.00000 -0.00015 -0.00015 -1.57429 D11 1.22149 -0.00010 0.00000 -0.00005 -0.00005 1.22144 D12 -3.01428 -0.00009 0.00000 -0.00019 -0.00019 -3.01447 D13 0.53715 -0.00002 0.00000 -0.00002 -0.00002 0.53714 Item Value Threshold Pt 7 Converged? Maximum Force 0.001243 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.001559 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in energy=-1.829727D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.416986( 1) 3 3 H 2 1.074944( 2) 1 150.656( 16) 4 4 H 1 1.077131( 3) 2 93.418( 17) 3 157.934( 30) 0 5 5 H 1 1.078061( 4) 2 145.877( 18) 3 17.759( 31) 0 6 6 H 2 1.072045( 5) 1 93.670( 19) 4 -8.784( 32) 0 7 7 C 2 1.357143( 6) 1 30.523( 20) 4 145.043( 33) 0 8 8 H 7 1.075911( 7) 2 118.867( 21) 1 159.930( 34) 0 9 9 H 1 2.402091( 8) 7 129.490( 22) 2 68.463( 35) 0 10 10 C 1 1.910398( 9) 7 103.633( 23) 2 69.982( 36) 0 11 11 H 10 1.077146( 10) 1 100.840( 24) 7 66.332( 37) 0 12 12 C 10 1.425589( 11) 1 103.635( 25) 7 -54.711( 38) 0 13 13 H 12 1.075915( 12) 10 117.569( 26) 1 -90.200( 39) 0 14 14 C 12 1.357143( 13) 10 120.562( 27) 1 69.983( 40) 0 15 15 H 14 1.074956( 14) 12 120.556( 28) 10 -172.716( 41) 0 16 16 H 14 1.072065( 15) 12 120.663( 29) 10 30.776( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.416986 3 1 0 0.526785 0.000000 3.354003 4 1 0 -0.996460 -0.403922 -0.064225 5 1 0 0.575936 -0.184459 -0.892462 6 1 0 -1.041232 -0.245778 2.485610 7 6 0 0.671898 -0.153779 1.247908 8 1 0 1.744344 -0.067526 1.249937 9 1 0 -0.915942 1.978572 -1.008137 10 6 0 -0.365325 1.873128 -0.086880 11 1 0 0.633036 2.271127 -0.158410 12 6 0 -1.071554 2.134275 1.123635 13 1 0 -2.143750 2.047236 1.103304 14 6 0 -0.432661 2.083798 2.319923 15 1 0 -0.985221 2.164981 3.238409 16 1 0 0.606588 2.335848 2.395780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.416986 0.000000 3 H 3.395120 1.074944 0.000000 4 H 1.077131 2.704162 3.764002 0.000000 5 H 1.078061 3.364248 4.250753 1.790689 0.000000 6 H 2.706072 1.072045 1.809196 2.555126 3.745712 7 C 1.425611 1.357143 2.116682 2.137213 2.142739 8 H 2.147007 2.099832 2.431892 3.058135 2.443097 9 H 2.402091 4.060193 5.002447 2.563929 2.630168 10 C 1.910398 3.148240 4.017978 2.363007 2.401790 11 H 2.363016 3.491621 4.184060 3.133690 2.563590 12 C 2.639302 2.715900 3.476256 2.803407 3.486459 13 H 3.162929 3.242314 4.048282 2.947469 4.044778 14 C 3.148246 2.130453 2.516361 3.491530 4.059763 15 H 4.018096 2.516454 2.643231 4.184110 5.002117 16 H 3.400574 2.413418 2.526014 4.015934 4.143118 6 7 8 9 10 6 H 0.000000 7 C 2.115463 0.000000 8 H 3.052555 1.075911 0.000000 9 H 4.143634 3.486817 4.045064 0.000000 10 C 3.400635 2.639288 3.162897 1.078430 0.000000 11 H 4.016071 2.803463 2.947498 1.790798 1.077146 12 C 2.742361 2.879280 3.576752 2.143108 1.425589 13 H 2.895554 3.576765 4.428430 2.443442 2.147009 14 C 2.413448 2.715882 3.242285 3.364612 2.416944 15 H 2.526183 3.476318 4.048287 4.251200 3.395143 16 H 3.064013 2.742284 2.895454 3.745984 2.705980 11 12 13 14 15 11 H 0.000000 12 C 2.137287 0.000000 13 H 3.058200 1.075915 0.000000 14 C 2.704245 1.357143 2.099839 0.000000 15 H 3.764094 2.116758 2.432021 1.074956 0.000000 16 H 2.555148 2.115454 3.052564 1.072065 1.809164 16 16 H 0.000000 Interatomic angles: C1-C2-H3=150.6556 C2-C1-H4= 93.4183 C2-C1-H5=145.8775 H4-C1-H5=112.377 C1-C2-H6= 93.6702 H3-C2-H6=114.8456 C1-C2-C7= 30.523 H3-C2-C7=120.5491 H6-C2-C7=120.665 C2-C7-H8=118.8671 C2-C1-H9=114.8151 H4-C1-H9= 86.0494 H5-C1-H9= 89.8399 C2-C1-C10= 92.6066 H4-C1-C10=100.8398 H5-C1-C10=103.4312 H9-C1-C10= 25.8915 C1-C10-H11=100.8397 C1-C10-C12=103.6346 H11-C10-C12=116.6066 C10-C12-H13=117.569 C10-C12-C14=120.5615 H13-C12-C14=118.8674 C12-C14-H15=120.5555 C12-C14-H16=120.6625 H15-C14-H16=114.8397 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921795 1.215260 0.249236 2 6 0 -1.031936 -1.199160 0.265490 3 1 0 -1.306780 -2.127777 -0.201026 4 1 0 -0.841864 1.283123 1.321251 5 1 0 -1.300299 2.122963 -0.192379 6 1 0 -0.796552 -1.271571 1.308865 7 6 0 -1.412619 -0.015131 -0.277641 8 1 0 -1.807993 -0.005863 -1.278230 9 1 0 1.301586 2.122659 0.192298 10 6 0 0.922426 1.214747 -0.249229 11 1 0 0.842534 1.282780 -1.321252 12 6 0 1.412606 -0.015869 0.277662 13 1 0 1.808000 -0.006816 1.278249 14 6 0 1.031290 -1.199689 -0.265479 15 1 0 1.305720 -2.128531 0.200859 16 1 0 0.795819 -1.271910 -1.308868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5865512 4.0288399 2.4681843 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7256288489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.625797888 A.U. after 13 cycles Convg = 0.4819D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 27 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.38D-15 Conv= 1.00D-12. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 60.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007597467 0.024867704 -0.005304935 2 6 0.007840781 -0.024977657 -0.001142303 3 1 0.000145956 -0.000459994 0.000022110 4 1 0.000223583 -0.000514408 -0.000171254 5 1 -0.000313453 -0.000006606 0.000185704 6 1 -0.000076573 0.001026280 -0.000252317 7 6 0.000555367 0.000652571 0.006439379 8 1 -0.000031532 -0.000201735 0.000214930 9 1 0.000416470 -0.000015430 0.000434904 10 6 0.007614571 -0.025194381 -0.003164451 11 1 -0.000223452 0.000493082 -0.000195790 12 6 -0.000751652 -0.000080830 0.006461766 13 1 0.000029641 0.000222518 0.000195352 14 6 -0.007748062 0.024785673 -0.003523190 15 1 -0.000153580 0.000449367 -0.000036423 16 1 0.000069402 -0.001046153 -0.000163483 ------------------------------------------------------------------- Cartesian Forces: Max 0.025194381 RMS 0.007731216 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.014590( 1) 3 H 2 0.000091( 2) 1 -0.000236( 16) 4 H 1 -0.000004( 3) 2 0.000350( 17) 3 -0.000574( 30) 0 5 H 1 -0.000320( 4) 2 0.000288( 18) 3 0.000116( 31) 0 6 H 2 -0.000177( 5) 1 -0.000489( 19) 4 -0.002055( 32) 0 7 C 2 -0.022102( 6) 1 -0.015117( 20) 4 0.001490( 33) 0 8 H 7 -0.000047( 7) 2 -0.000360( 21) 1 0.000415( 34) 0 9 H 1 -0.000354( 8) 7 -0.002079( 22) 2 0.000583( 35) 0 10 C 1 -0.000122( 9) 7 0.102857( 23) 2 0.046880( 36) 0 11 H 10 -0.000012( 10) 1 0.001114( 24) 7 0.000357( 37) 0 12 C 10 0.011186( 11) 1 0.101250( 25) 7 -0.006865( 38) 0 13 H 12 -0.000051( 12) 10 0.000495( 26) 1 -0.000295( 39) 0 14 C 12 -0.007869( 13) 10 0.027189( 27) 1 0.046864( 40) 0 15 H 14 0.000082( 14) 12 -0.000384( 28) 10 -0.000751( 41) 0 16 H 14 -0.000190( 15) 12 0.000058( 29) 10 -0.001819( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.102856781 RMS 0.025423441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 7 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37507 B2 0.00221 0.39521 B3 -0.00024 -0.00004 0.38797 B4 0.00755 0.00019 0.00306 0.38739 B5 0.00058 0.00308 0.00057 -0.00006 0.40040 B6 -0.18131 0.00093 0.00709 -0.00904 0.00496 B7 0.00002 0.00115 -0.00036 0.00109 -0.00028 B8 -0.00206 0.00006 0.00044 0.00065 0.00011 B9 0.03968 0.00047 0.00203 0.00141 -0.00099 B10 -0.00098 -0.00002 -0.00050 0.00070 0.00000 B11 -0.06844 -0.00020 -0.00077 -0.00061 0.00232 B12 -0.00027 -0.00008 0.00037 -0.00003 0.00027 B13 0.02663 -0.00087 0.00129 -0.00007 0.00011 B14 0.00001 0.00054 -0.00002 0.00002 0.00067 B15 0.00247 0.00067 0.00000 -0.00003 -0.00034 A1 0.01017 0.00074 0.00048 0.00142 -0.02098 A2 0.00725 -0.00066 -0.00189 -0.01958 0.00180 A3 0.08011 0.00209 -0.01524 0.00310 -0.00011 A4 0.00080 -0.02214 0.00150 -0.00059 -0.00245 A5 0.59958 -0.03428 0.02990 -0.01478 0.02893 A6 -0.00364 -0.00176 -0.00426 0.00129 0.00515 A7 0.00438 -0.00013 0.00242 0.00132 -0.00057 A8 0.00186 0.00110 -0.00709 -0.00576 0.00359 A9 -0.01438 0.00005 0.00068 0.00011 0.00002 A10 -0.11142 0.00164 -0.00554 0.00146 0.00066 A11 0.00020 0.00023 0.00051 -0.00026 0.00006 A12 -0.05858 0.00132 -0.00083 0.00021 0.00235 A13 -0.00085 -0.00037 0.00000 -0.00003 -0.00014 A14 -0.00162 -0.00021 -0.00019 0.00006 0.00048 D1 -0.00705 0.00408 0.00720 0.00535 0.00134 D2 -0.01238 -0.00034 -0.00827 -0.00529 0.00075 D3 0.01806 -0.00310 -0.00201 -0.00008 -0.01484 D4 0.01147 -0.00097 0.00636 0.00371 0.01511 D5 0.00068 -0.00072 0.00121 -0.00036 0.00080 D6 -0.00368 -0.00001 -0.00016 -0.00052 -0.00001 D7 0.00926 0.00113 -0.00006 -0.00475 -0.00968 D8 -0.00116 0.00001 0.00062 -0.00019 -0.00014 D9 -0.02321 -0.00146 -0.00320 0.00077 -0.00541 D10 0.00150 0.00005 -0.00070 0.00003 -0.00102 D11 -0.09166 -0.00065 -0.00244 -0.00057 0.00128 D12 -0.00206 -0.00017 -0.00020 -0.00017 -0.00005 D13 0.00404 -0.00011 0.00023 0.00005 -0.00036 B6 B7 B8 B9 B10 B6 0.64386 B7 0.01298 0.38859 B8 0.00409 0.00017 0.17888 B9 -0.04111 -0.00016 -0.07869 0.20484 B10 0.00224 0.00037 -0.00057 0.00464 0.38793 B11 0.08118 -0.00032 -0.01046 0.04923 0.00433 B12 0.00015 -0.00005 0.00079 -0.00030 -0.00036 B13 -0.06448 0.00001 0.00271 -0.00832 0.00211 B14 -0.00110 -0.00008 -0.00043 0.00119 -0.00004 B15 -0.00184 0.00027 0.00044 -0.00142 0.00057 A1 0.02649 -0.00202 -0.00006 -0.00113 0.00003 A2 0.02415 0.00481 -0.00082 0.00244 0.00059 A3 -0.08863 -0.00162 0.00044 -0.01106 -0.00003 A4 0.03442 0.00494 0.00008 0.00728 -0.00011 A5 -0.18950 0.05488 -0.00594 0.02057 0.00025 A6 0.00904 0.00248 0.00035 -0.00108 -0.00022 A7 -0.01366 -0.00079 0.74903 -0.19506 0.01744 A8 0.09162 0.00081 -0.74717 0.51535 -0.02401 A9 0.01992 0.00102 0.00151 0.03098 -0.01145 A10 0.16991 -0.00063 -0.00234 0.35096 -0.00978 A11 0.00040 0.00003 -0.00033 -0.00032 0.00448 A12 0.05162 0.00004 -0.00524 0.06296 -0.00396 A13 0.00603 0.00028 0.00032 -0.00230 0.00019 A14 0.00152 -0.00002 0.00012 -0.00287 0.00197 D1 0.00592 0.00014 0.00101 -0.01890 -0.00011 D2 0.01854 -0.00028 -0.00139 0.01368 0.00000 D3 -0.04200 -0.00228 0.00133 0.03478 0.00031 D4 0.01987 0.00433 0.00114 -0.05772 -0.00091 D5 0.00476 0.00583 -0.00026 -0.00156 0.00080 D6 0.00543 0.00061 -0.04154 0.01681 -0.03548 D7 0.06171 -0.00003 0.03680 0.13659 0.03311 D8 0.00011 0.00011 0.00389 -0.01242 -0.00251 D9 0.05270 0.00130 -0.00569 -0.00548 -0.01963 D10 -0.00172 0.00001 0.00432 -0.00348 0.00010 D11 0.13380 0.00100 0.00160 0.13047 -0.00244 D12 0.02780 -0.00017 -0.00071 -0.00882 -0.00191 D13 -0.01424 0.00085 0.00079 0.03086 -0.00133 B11 B12 B13 B14 B15 B11 0.42418 B12 0.00574 0.38859 B13 0.07109 0.00699 0.57031 B14 0.00038 0.00115 0.00446 0.39518 B15 0.00192 -0.00028 0.00397 0.00308 0.40035 A1 0.00003 0.00030 0.00076 -0.00034 -0.00013 A2 -0.00026 0.00005 -0.00137 0.00001 -0.00014 A3 0.00071 0.00008 -0.00248 -0.00007 -0.00016 A4 -0.00014 0.00024 -0.00330 -0.00023 0.00035 A5 -0.05277 -0.00077 0.03551 -0.00187 0.00190 A6 0.00002 -0.00003 -0.00109 -0.00023 0.00033 A7 0.06241 0.00325 -0.00293 0.00293 -0.00192 A8 -0.18026 -0.00466 0.10107 -0.00134 0.00238 A9 -0.03746 -0.00247 0.01339 0.00004 -0.00171 A10 -0.07751 -0.00155 0.12664 -0.00001 0.00244 A11 0.03756 -0.00012 -0.03958 0.00138 -0.00455 A12 0.08203 -0.02357 0.07015 0.00940 -0.00940 A13 0.00229 -0.00204 0.03907 0.00173 -0.02024 A14 -0.00429 0.00537 0.04169 -0.02057 0.00151 D1 0.00347 -0.00042 0.00928 -0.00018 -0.00020 D2 -0.00340 0.00034 0.00455 0.00007 0.00016 D3 0.00710 0.00096 -0.01499 -0.00007 -0.00053 D4 0.00498 -0.00156 -0.00485 0.00020 0.00071 D5 -0.00116 0.00000 0.00056 0.00002 0.00096 D6 0.05543 -0.00304 0.01792 0.00265 0.00091 D7 -0.14866 0.00439 0.04450 -0.00331 -0.00095 D8 0.03503 0.00459 -0.00181 -0.00065 0.00167 D9 -0.00818 -0.00514 0.02843 0.00078 -0.00673 D10 0.00426 -0.00630 -0.01094 0.00120 -0.00229 D11 -0.01236 0.00704 0.09873 -0.00052 -0.00535 D12 -0.02568 -0.00001 0.00425 0.00643 0.00602 D13 0.01464 -0.00079 -0.01554 -0.00755 -0.01291 A1 A2 A3 A4 A5 A1 0.26947 A2 0.00076 0.26783 A3 0.00573 0.08814 0.26037 A4 0.11907 0.00137 0.00000 0.26931 A5 -0.17464 0.17336 -0.05653 0.12765 3.23178 A6 -0.00386 -0.01914 0.00660 0.01784 -0.27883 A7 0.00018 0.00178 -0.00444 0.00013 0.01183 A8 -0.00689 0.00550 0.03640 0.01864 -0.25281 A9 0.00030 -0.00136 0.00412 -0.00012 -0.02372 A10 -0.00307 0.01144 -0.00519 0.02340 -0.27340 A11 -0.00032 -0.00050 0.00083 0.00010 -0.00430 A12 -0.00346 -0.00082 -0.00230 -0.00114 -0.10352 A13 0.00161 0.00017 0.00028 0.00004 0.00596 A14 -0.00068 0.00004 0.00034 -0.00076 -0.00557 D1 -0.00468 -0.05199 -0.01335 -0.01681 -0.00273 D2 0.00079 0.05068 0.01264 0.00120 0.00188 D3 0.01701 -0.00021 -0.00107 -0.00609 0.00088 D4 -0.01266 0.05585 -0.02616 0.02157 0.10917 D5 0.00172 0.00128 0.00357 -0.00149 0.05461 D6 0.00022 -0.00159 0.00293 0.00026 -0.00053 D7 0.00120 0.00912 0.04033 0.02786 -0.10275 D8 0.00013 0.00004 0.00025 -0.00010 -0.00144 D9 0.00462 0.00431 -0.00148 0.00805 0.11963 D10 -0.00008 0.00067 -0.00012 0.00095 -0.00173 D11 -0.00020 0.00035 0.00022 0.00701 -0.04501 D12 0.00081 0.00034 0.00064 0.00308 0.02100 D13 0.00075 -0.00043 -0.00077 -0.00021 0.02003 A6 A7 A8 A9 A10 A6 0.29810 A7 0.00001 5.24234 A8 0.00151 -5.24857 6.38277 A9 -0.00150 -0.04534 0.00825 0.21207 A10 -0.00139 -0.06005 0.68636 0.01079 1.05722 A11 0.00034 -0.00733 0.00533 -0.00965 -0.01157 A12 -0.00317 0.05876 -0.02935 -0.00311 0.12617 A13 0.00045 0.00782 -0.02013 0.00032 -0.02581 A14 -0.00067 -0.00354 -0.01968 -0.00064 -0.02071 D1 0.00305 -0.00579 -0.00647 0.00363 -0.03278 D2 -0.00171 0.00658 -0.05909 -0.00465 -0.00336 D3 -0.00338 -0.00465 0.15319 0.00371 0.17943 D4 -0.01397 -0.00311 -0.03374 -0.02504 -0.11262 D5 -0.02516 0.00036 -0.01064 0.00026 -0.00732 D6 -0.00097 -0.16320 0.16997 0.08421 -0.10786 D7 0.00069 0.17485 0.18485 -0.07555 0.39056 D8 0.00014 -0.11429 0.12941 -0.00676 -0.04533 D9 0.00290 0.15229 -0.18772 0.05963 -0.03562 D10 -0.00024 -0.01628 0.02351 -0.01677 0.00640 D11 0.00083 -0.00978 0.31712 -0.02045 0.34626 D12 0.00073 0.00186 -0.06283 0.00028 -0.11187 D13 0.00064 -0.00408 0.15560 0.00618 0.13218 A11 A12 A13 A14 D1 A11 0.29731 A12 0.14189 0.51279 A13 0.00526 0.01498 0.26590 A14 -0.02115 -0.01932 0.10599 0.26654 D1 -0.00029 -0.00637 0.00053 0.00150 0.10334 D2 -0.00020 -0.00139 -0.00014 -0.00041 -0.06429 D3 -0.00081 -0.00744 0.00162 -0.00083 -0.00793 D4 -0.00038 0.02078 -0.00218 0.00041 -0.07231 D5 0.00031 -0.00272 -0.00007 -0.00085 0.01852 D6 -0.00780 0.04356 0.00888 0.00172 0.00103 D7 0.00630 -0.13460 -0.01177 -0.02228 0.04274 D8 0.01768 -0.00124 0.00041 0.00132 0.00153 D9 -0.02676 -0.06481 0.01489 -0.01950 0.01716 D10 0.02749 0.03321 -0.00396 0.00487 -0.00010 D11 -0.02839 0.02447 0.00186 -0.02818 -0.00520 D12 0.00601 -0.06792 -0.01812 -0.03574 -0.00047 D13 0.01000 0.01877 0.03804 0.01295 0.00069 D2 D3 D4 D5 D6 D2 0.06342 D3 0.00120 0.18320 D4 0.03987 -0.18235 0.44929 D5 -0.00541 0.03551 -0.06691 0.09765 D6 -0.00102 0.00127 -0.00177 0.00025 0.79843 D7 -0.05670 0.19751 -0.34740 -0.00767 -0.80537 D8 -0.00139 -0.00028 -0.00093 -0.00074 0.21104 D9 0.00324 0.10277 -0.12708 -0.00203 0.23260 D10 0.00017 -0.00033 0.00019 -0.00164 0.00002 D11 -0.00575 0.10760 -0.08863 -0.00472 0.00270 D12 -0.00069 0.00385 -0.00160 -0.00036 -0.00514 D13 0.00159 0.00251 -0.00625 -0.00013 0.00050 D7 D8 D9 D10 D11 D7 1.44808 D8 -0.20887 0.25755 D9 0.04154 -0.13581 0.61152 D10 0.00599 0.00340 -0.00209 0.10031 D11 0.25318 0.00705 0.26892 -0.07110 0.53305 D12 -0.01407 -0.00231 0.03465 -0.02243 -0.00396 D13 0.09047 0.00048 0.08625 -0.02823 0.19672 D12 D13 D12 0.12040 D13 -0.02048 0.13814 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 137.78567 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 66 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.56744 0.00000 0.00000 0.00000 0.00000 4.56744 B2 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 B3 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 B4 2.03724 0.00000 0.00000 0.00000 0.00000 2.03724 B5 2.02587 0.00000 0.00000 0.00000 0.00000 2.02587 B6 2.56463 0.00000 0.00000 0.00000 0.00000 2.56463 B7 2.03318 0.00000 0.00000 0.00000 0.00000 2.03318 B8 4.53929 0.00000 0.00000 0.00000 0.00000 4.53929 B9 3.61013 0.00000 -0.00001 0.00000 -0.00001 3.61012 B10 2.03551 0.00000 0.00000 0.00000 0.00000 2.03551 B11 2.69397 0.00000 0.00000 0.00000 0.00000 2.69398 B12 2.03318 0.00000 0.00000 0.00000 0.00000 2.03318 B13 2.56463 0.00000 0.00000 0.00000 0.00000 2.56463 B14 2.03137 0.00000 0.00000 0.00000 0.00000 2.03137 B15 2.02591 0.00000 0.00000 0.00000 0.00000 2.02591 A1 2.62944 0.00000 0.00000 0.00000 0.00000 2.62944 A2 1.63046 0.00000 0.00000 0.00000 0.00000 1.63046 A3 2.54604 0.00000 0.00000 0.00000 0.00000 2.54604 A4 1.63485 0.00000 0.00000 0.00000 0.00000 1.63485 A5 0.53273 0.00000 0.00000 0.00000 0.00000 0.53273 A6 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A7 2.26002 0.00000 0.00000 0.00000 0.00000 2.26002 A8 1.80874 0.00000 0.00000 0.00000 0.00000 1.80874 A9 1.75999 0.00000 0.00000 0.00000 0.00000 1.75999 A10 1.80876 0.00000 0.00000 0.00000 0.00000 1.80877 A11 2.05197 0.00000 0.00000 0.00000 0.00000 2.05197 A12 2.10420 0.00000 0.00000 0.00000 0.00000 2.10420 A13 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A14 2.10596 0.00000 0.00000 0.00000 0.00000 2.10596 D1 2.75648 0.00000 0.00000 0.00000 0.00000 2.75648 D2 0.30995 0.00000 0.00001 0.00000 0.00001 0.30997 D3 -0.15331 0.00000 -0.00001 0.00000 0.00000 -0.15332 D4 2.53148 0.00000 0.00000 0.00000 0.00000 2.53148 D5 2.79130 0.00000 0.00000 0.00000 0.00000 2.79130 D6 1.19490 0.00000 0.00000 0.00000 0.00000 1.19490 D7 1.22142 0.00000 0.00000 0.00000 0.00000 1.22142 D8 1.15770 0.00000 0.00000 0.00000 0.00000 1.15770 D9 -0.95488 0.00000 0.00000 0.00000 0.00000 -0.95488 D10 -1.57429 0.00000 0.00000 0.00000 0.00000 -1.57429 D11 1.22144 0.00000 0.00000 0.00000 0.00000 1.22144 D12 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D13 0.53714 0.00000 0.00000 0.00000 0.00000 0.53713 Item Value Threshold Pt 7 Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in energy=-3.117080D-13 Optimization completed. -- Optimized point # 7 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.417 -DE/DX = 0.0146 ! ! B2 1.0749 -DE/DX = 0.0001 ! ! B3 1.0771 -DE/DX = 0.0 ! ! B4 1.0781 -DE/DX = -0.0003 ! ! B5 1.072 -DE/DX = -0.0002 ! ! B6 1.3571 -DE/DX = -0.0221 ! ! B7 1.0759 -DE/DX = 0.0 ! ! B8 2.4021 -DE/DX = -0.0004 ! ! B9 1.9104 -DE/DX = -0.0001 ! ! B10 1.0771 -DE/DX = 0.0 ! ! B11 1.4256 -DE/DX = 0.0112 ! ! B12 1.0759 -DE/DX = -0.0001 ! ! B13 1.3571 -DE/DX = -0.0079 ! ! B14 1.075 -DE/DX = 0.0001 ! ! B15 1.0721 -DE/DX = -0.0002 ! ! A1 150.6557 -DE/DX = -0.0002 ! ! A2 93.4183 -DE/DX = 0.0003 ! ! A3 145.8774 -DE/DX = 0.0003 ! ! A4 93.6701 -DE/DX = -0.0005 ! ! A5 30.523 -DE/DX = -0.0151 ! ! A6 118.8671 -DE/DX = -0.0004 ! ! A7 129.4899 -DE/DX = -0.0021 ! ! A8 103.633 -DE/DX = 0.1029 ! ! A9 100.8399 -DE/DX = 0.0011 ! ! A10 103.6346 -DE/DX = 0.1013 ! ! A11 117.569 -DE/DX = 0.0005 ! ! A12 120.5615 -DE/DX = 0.0272 ! ! A13 120.5556 -DE/DX = -0.0004 ! ! A14 120.6626 -DE/DX = 0.0001 ! ! D1 157.9347 -DE/DX = -0.0006 ! ! D2 17.7598 -DE/DX = 0.0001 ! ! D3 -8.7844 -DE/DX = -0.0021 ! ! D4 145.043 -DE/DX = 0.0015 ! ! D5 159.9297 -DE/DX = 0.0004 ! ! D6 68.4628 -DE/DX = 0.0006 ! ! D7 69.9822 -DE/DX = 0.0469 ! ! D8 66.3315 -DE/DX = 0.0004 ! ! D9 -54.7107 -DE/DX = -0.0069 ! ! D10 -90.2002 -DE/DX = -0.0003 ! ! D11 69.9833 -DE/DX = 0.0469 ! ! D12 -172.7163 -DE/DX = -0.0008 ! ! D13 30.7755 -DE/DX = -0.0018 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.62578 NET REACTION COORDINATE UP TO THIS POINT = 0.69541 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.418164( 1) 3 3 H 2 1.074445( 2) 1 150.850( 16) 4 4 H 1 1.077678( 3) 2 93.338( 17) 3 158.618( 30) 0 5 5 H 1 1.078092( 4) 2 145.473( 18) 3 19.984( 31) 0 6 6 H 2 1.072003( 5) 1 93.618( 19) 4 -9.898( 32) 0 7 7 C 2 1.353450( 6) 1 30.613( 20) 4 144.567( 33) 0 8 8 H 7 1.075577( 7) 2 118.948( 21) 1 160.006( 34) 0 9 9 H 1 2.393649( 8) 7 129.756( 22) 2 68.634( 35) 0 10 10 C 1 1.895647( 9) 7 103.870( 23) 2 70.198( 36) 0 11 11 H 10 1.077683( 10) 1 101.376( 24) 7 66.311( 37) 0 12 12 C 10 1.430381( 11) 1 103.867( 25) 7 -54.686( 38) 0 13 13 H 12 1.075563( 12) 10 117.496( 26) 1 -90.093( 39) 0 14 14 C 12 1.353455( 13) 10 120.581( 27) 1 70.197( 40) 0 15 15 H 14 1.074426( 14) 12 120.731( 28) 10 -172.096( 41) 0 16 16 H 14 1.071970( 15) 12 120.855( 29) 10 30.072( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.418164 3 1 0 0.523358 0.000000 3.356528 4 1 0 -1.001799 -0.392240 -0.062743 5 1 0 0.574269 -0.208840 -0.888192 6 1 0 -1.048449 -0.212999 2.485813 7 6 0 0.668598 -0.167336 1.253345 8 1 0 1.742325 -0.104329 1.255713 9 1 0 -0.869339 1.984151 -1.018306 10 6 0 -0.321993 1.865539 -0.097775 11 1 0 0.681813 2.251037 -0.169651 12 6 0 -1.026859 2.155665 1.112589 13 1 0 -2.100272 2.091657 1.089668 14 6 0 -0.392984 2.105943 2.307399 15 1 0 -0.943642 2.198524 3.225329 16 1 0 0.653314 2.326113 2.384249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.418164 0.000000 3 H 3.397085 1.074445 0.000000 4 H 1.077678 2.704137 3.764489 0.000000 5 H 1.078092 3.362349 4.250159 1.788572 0.000000 6 H 2.706267 1.072003 1.809445 2.555278 3.743947 7 C 1.430349 1.353450 2.114822 2.138433 2.144015 8 H 2.150208 2.097111 2.431088 3.058012 2.443687 9 H 2.393649 4.062257 5.001564 2.564739 2.628715 10 C 1.895647 3.148629 4.015852 2.358163 2.393970 11 H 2.358139 3.496973 4.186432 3.135745 2.564929 12 C 2.634234 2.721371 3.476396 2.806039 3.486778 13 H 3.158092 3.248242 4.049336 2.950329 4.044426 14 C 3.148575 2.145158 2.524946 3.497020 4.062708 15 H 4.015808 2.524972 2.646282 4.186510 5.002051 16 H 3.394446 2.416355 2.524484 4.014551 4.140182 6 7 8 9 10 6 H 0.000000 7 C 2.114075 0.000000 8 H 3.051783 1.075577 0.000000 9 H 4.139856 3.486337 4.043971 0.000000 10 C 3.394553 2.634270 3.158119 1.077513 0.000000 11 H 4.014570 2.805997 2.950270 1.788160 1.077683 12 C 2.738026 2.879361 3.577211 2.143582 1.430381 13 H 2.892576 3.577216 4.428936 2.443421 2.150215 14 C 2.416394 2.721357 3.248213 3.361854 2.418201 15 H 2.524542 3.476396 4.049314 4.249696 3.397109 16 H 3.058334 2.737968 2.892506 3.743367 2.706251 11 12 13 14 15 11 H 0.000000 12 C 2.138409 0.000000 13 H 3.057986 1.075563 0.000000 14 C 2.704074 1.353455 2.097118 0.000000 15 H 3.764406 2.114813 2.431103 1.074426 0.000000 16 H 2.555162 2.114038 3.051744 1.071970 1.809410 16 16 H 0.000000 Interatomic angles: C1-C2-H3=150.8501 C2-C1-H4= 93.3377 C2-C1-H5=145.4726 H4-C1-H5=112.1291 C1-C2-H6= 93.6181 H3-C2-H6=114.9155 C1-C2-C7= 30.6127 H3-C2-C7=120.7308 H6-C2-C7=120.8562 C2-C7-H8=118.9475 C2-C1-H9=115.1773 H4-C1-H9= 86.5211 H5-C1-H9= 90.2032 C2-C1-C10= 92.9565 H4-C1-C10=101.3782 H5-C1-C10=103.8052 H9-C1-C10= 25.9219 C1-C10-H11=101.3764 C1-C10-C12=103.867 H11-C10-C12=116.2879 C10-C12-H13=117.4964 C10-C12-C14=120.5811 H13-C12-C14=118.9488 C12-C14-H15=120.731 C12-C14-H16=120.8548 H15-C14-H16=114.9163 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914932 1.216046 0.248110 2 6 0 -1.038734 -1.198876 0.266681 3 1 0 -1.307556 -2.128312 -0.200560 4 1 0 -0.844170 1.283499 1.321344 5 1 0 -1.300763 2.121832 -0.191174 6 1 0 -0.792715 -1.271223 1.307561 7 6 0 -1.412625 -0.017512 -0.277756 8 1 0 -1.808668 -0.007270 -1.277712 9 1 0 1.300024 2.121730 0.190995 10 6 0 0.914626 1.216343 -0.248070 11 1 0 0.843805 1.283693 -1.321313 12 6 0 1.412637 -0.017132 0.277774 13 1 0 1.808693 -0.006795 1.277709 14 6 0 1.039054 -1.198582 -0.266701 15 1 0 1.308163 -2.127948 0.200472 16 1 0 0.793037 -1.270928 -1.307548 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5859478 4.0275981 2.4673676 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7308744596 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.627415846 A.U. after 10 cycles Convg = 0.6960D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 27 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.19D-15 Conv= 1.00D-12. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 59.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007743786 0.026970352 -0.005676553 2 6 0.007418970 -0.027214394 -0.000825809 3 1 0.000353251 -0.000629813 0.000281696 4 1 0.000294425 -0.000393433 -0.000127462 5 1 -0.000197532 0.000043271 0.000045610 6 1 0.000084354 0.001098131 -0.000328297 7 6 0.000513769 0.000774572 0.006400201 8 1 0.000214914 -0.000240260 0.000220218 9 1 -0.000013371 0.000002312 -0.000307151 10 6 0.008068115 -0.027426383 -0.002352113 11 1 -0.000291248 0.000376523 -0.000176403 12 6 -0.000676842 -0.000137524 0.006419348 13 1 -0.000232449 0.000260165 0.000190496 14 6 -0.007372956 0.026983764 -0.003766616 15 1 -0.000367106 0.000652059 0.000219158 16 1 -0.000052507 -0.001119342 -0.000216323 ------------------------------------------------------------------- Cartesian Forces: Max 0.027426383 RMS 0.008321342 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.015880( 1) 3 H 2 0.000418( 2) 1 -0.000348( 16) 4 H 1 -0.000123( 3) 2 0.000275( 17) 3 -0.000654( 30) 0 5 H 1 -0.000151( 4) 2 0.000284( 18) 3 0.000031( 31) 0 6 H 2 -0.000321( 5) 1 -0.000625( 19) 4 -0.002142( 32) 0 7 C 2 -0.023507( 6) 1 -0.017042( 20) 4 0.001833( 33) 0 8 H 7 0.000201( 7) 2 -0.000351( 21) 1 0.000510( 34) 0 9 H 1 0.000137( 8) 7 0.001105( 22) 2 0.000440( 35) 0 10 C 1 -0.000263( 9) 7 0.109155( 23) 2 0.051100( 36) 0 11 H 10 -0.000125( 10) 1 0.000943( 24) 7 0.000334( 37) 0 12 C 10 0.012100( 11) 1 0.110580( 25) 7 -0.007807( 38) 0 13 H 12 0.000212( 12) 10 0.000528( 26) 1 -0.000384( 39) 0 14 C 12 -0.007946( 13) 10 0.029923( 27) 1 0.051063( 40) 0 15 H 14 0.000432( 14) 12 -0.000527( 28) 10 -0.001039( 41) 0 16 H 14 -0.000297( 15) 12 -0.000053( 29) 10 -0.001916( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.110580206 RMS 0.027447125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 8 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.36827 B2 0.00203 0.39631 B3 -0.00014 -0.00004 0.38665 B4 0.00746 0.00019 0.00310 0.38721 B5 0.00046 0.00311 0.00057 -0.00007 0.40049 B6 -0.18061 0.00118 0.00694 -0.00888 0.00516 B7 0.00004 0.00116 -0.00036 0.00109 -0.00027 B8 -0.00180 0.00006 0.00045 0.00066 0.00011 B9 0.04000 0.00042 0.00214 0.00149 -0.00121 B10 -0.00097 -0.00002 -0.00051 0.00070 0.00000 B11 -0.06403 -0.00018 -0.00075 -0.00060 0.00226 B12 -0.00028 -0.00009 0.00038 -0.00003 0.00026 B13 0.02561 -0.00079 0.00124 -0.00007 0.00023 B14 0.00001 0.00053 -0.00002 0.00002 0.00067 B15 0.00241 0.00067 0.00000 -0.00003 -0.00033 A1 0.01103 0.00057 0.00054 0.00139 -0.02119 A2 0.00765 -0.00067 -0.00193 -0.01943 0.00182 A3 0.08050 0.00213 -0.01483 0.00314 -0.00012 A4 0.00092 -0.02226 0.00149 -0.00059 -0.00252 A5 0.58793 -0.03422 0.02968 -0.01451 0.02922 A6 -0.00387 -0.00178 -0.00426 0.00128 0.00518 A7 0.00354 -0.00013 0.00240 0.00129 -0.00057 A8 0.00738 0.00059 -0.00728 -0.00604 0.00270 A9 -0.01348 0.00006 0.00083 0.00011 0.00000 A10 -0.09782 0.00139 -0.00538 0.00153 -0.00050 A11 0.00022 0.00022 0.00053 -0.00026 0.00007 A12 -0.05462 0.00124 -0.00082 0.00021 0.00234 A13 -0.00082 -0.00036 0.00001 -0.00003 -0.00015 A14 -0.00150 -0.00021 -0.00019 0.00006 0.00045 D1 -0.00621 0.00393 0.00757 0.00537 0.00097 D2 -0.01171 -0.00035 -0.00863 -0.00533 0.00072 D3 0.01832 -0.00270 -0.00203 -0.00009 -0.01489 D4 0.00900 -0.00123 0.00573 0.00401 0.01550 D5 0.00046 -0.00075 0.00113 -0.00031 0.00083 D6 -0.00348 -0.00002 -0.00016 -0.00052 -0.00002 D7 0.01571 0.00109 0.00069 -0.00521 -0.01081 D8 -0.00113 0.00001 0.00063 -0.00018 -0.00014 D9 -0.01880 -0.00127 -0.00306 0.00075 -0.00588 D10 0.00154 0.00006 -0.00068 0.00004 -0.00102 D11 -0.08307 -0.00073 -0.00238 -0.00059 0.00075 D12 -0.00202 -0.00015 -0.00018 -0.00016 -0.00007 D13 0.00409 -0.00011 0.00023 0.00005 -0.00037 B6 B7 B8 B9 B10 B6 0.65951 B7 0.01296 0.38935 B8 0.00371 0.00018 0.18225 B9 -0.04172 -0.00015 -0.08075 0.20832 B10 0.00218 0.00038 -0.00063 0.00487 0.38664 B11 0.07639 -0.00033 -0.01024 0.04947 0.00437 B12 0.00015 -0.00005 0.00079 -0.00028 -0.00036 B13 -0.06024 0.00000 0.00245 -0.00842 0.00207 B14 -0.00100 -0.00009 -0.00045 0.00116 -0.00004 B15 -0.00169 0.00026 0.00040 -0.00161 0.00057 A1 0.02547 -0.00203 -0.00003 -0.00079 0.00004 A2 0.02385 0.00480 -0.00076 0.00194 0.00059 A3 -0.08924 -0.00159 0.00051 -0.01183 -0.00003 A4 0.03434 0.00495 0.00010 0.00751 -0.00012 A5 -0.18819 0.05446 -0.00552 0.01884 0.00030 A6 0.00945 0.00265 0.00032 -0.00108 -0.00025 A7 -0.01243 -0.00081 0.75146 -0.20176 0.01783 A8 0.07584 0.00088 -0.74852 0.52188 -0.02434 A9 0.01840 0.00101 0.00171 0.03042 -0.01115 A10 0.15016 -0.00065 -0.00189 0.35170 -0.00984 A11 0.00037 0.00003 -0.00024 -0.00038 0.00444 A12 0.04951 0.00004 -0.00519 0.06430 -0.00394 A13 0.00530 0.00028 0.00029 -0.00193 0.00023 A14 0.00128 0.00000 0.00011 -0.00231 0.00196 D1 0.00522 0.00013 0.00108 -0.01891 -0.00010 D2 0.01771 -0.00030 -0.00139 0.01405 0.00000 D3 -0.04158 -0.00226 0.00130 0.03430 0.00030 D4 0.02230 0.00430 0.00111 -0.05707 -0.00107 D5 0.00487 0.00576 -0.00027 -0.00156 0.00079 D6 0.00512 0.00060 -0.04250 0.01730 -0.03525 D7 0.04710 -0.00005 0.03809 0.13563 0.03309 D8 0.00007 0.00010 0.00438 -0.01325 -0.00261 D9 0.04551 0.00126 -0.00629 -0.00582 -0.01932 D10 -0.00187 0.00001 0.00396 -0.00304 0.00017 D11 0.12090 0.00097 0.00140 0.13123 -0.00231 D12 0.02605 -0.00015 -0.00064 -0.00824 -0.00191 D13 -0.01400 0.00084 0.00076 0.03045 -0.00136 B11 B12 B13 B14 B15 B11 0.41595 B12 0.00567 0.38939 B13 0.06713 0.00704 0.58316 B14 0.00025 0.00116 0.00455 0.39636 B15 0.00183 -0.00027 0.00405 0.00311 0.40057 A1 -0.00001 0.00030 0.00005 -0.00033 -0.00013 A2 -0.00018 0.00004 -0.00143 0.00001 -0.00014 A3 0.00058 0.00005 -0.00246 -0.00007 -0.00017 A4 -0.00004 0.00025 -0.00331 -0.00023 0.00032 A5 -0.04934 -0.00078 0.03219 -0.00171 0.00179 A6 -0.00002 -0.00003 -0.00103 -0.00023 0.00032 A7 0.06212 0.00322 -0.00192 0.00302 -0.00185 A8 -0.16778 -0.00467 0.09177 -0.00168 0.00115 A9 -0.03651 -0.00248 0.01253 0.00004 -0.00170 A10 -0.07126 -0.00154 0.11350 -0.00055 0.00151 A11 0.03741 -0.00032 -0.03979 0.00139 -0.00457 A12 0.08011 -0.02361 0.06522 0.00911 -0.00968 A13 0.00284 -0.00205 0.03902 0.00162 -0.02047 A14 -0.00411 0.00536 0.04139 -0.02083 0.00138 D1 0.00309 -0.00042 0.00854 -0.00017 -0.00021 D2 -0.00306 0.00035 0.00429 0.00006 0.00016 D3 0.00686 0.00094 -0.01441 -0.00007 -0.00053 D4 0.00471 -0.00154 -0.00383 0.00018 0.00075 D5 -0.00118 0.00000 0.00065 0.00001 0.00096 D6 0.05526 -0.00298 0.01765 0.00264 0.00088 D7 -0.14102 0.00429 0.03919 -0.00336 -0.00146 D8 0.03505 0.00455 -0.00182 -0.00065 0.00168 D9 -0.00598 -0.00512 0.02671 0.00099 -0.00722 D10 0.00451 -0.00629 -0.01096 0.00124 -0.00232 D11 -0.00802 0.00697 0.09065 -0.00064 -0.00654 D12 -0.02393 -0.00004 0.00384 0.00618 0.00557 D13 0.01456 -0.00080 -0.01485 -0.00713 -0.01294 A1 A2 A3 A4 A5 A1 0.26994 A2 0.00080 0.26787 A3 0.00576 0.08554 0.26023 A4 0.11998 0.00134 -0.00005 0.26961 A5 -0.17439 0.17336 -0.05762 0.12831 3.16010 A6 -0.00388 -0.01923 0.00668 0.01784 -0.27786 A7 0.00010 0.00162 -0.00481 0.00009 0.01066 A8 -0.00325 0.00637 0.03862 0.01964 -0.23739 A9 0.00034 -0.00156 0.00429 -0.00012 -0.02257 A10 -0.00123 0.01140 -0.00611 0.02447 -0.26484 A11 -0.00028 -0.00051 0.00083 0.00010 -0.00419 A12 -0.00290 -0.00079 -0.00235 -0.00103 -0.09582 A13 0.00156 0.00015 0.00024 0.00002 0.00519 A14 -0.00071 0.00004 0.00033 -0.00079 -0.00483 D1 -0.00385 -0.05399 -0.01322 -0.01460 -0.00519 D2 0.00081 0.05268 0.01248 0.00118 0.00235 D3 0.01519 -0.00034 -0.00116 -0.00643 -0.00092 D4 -0.01166 0.05803 -0.02682 0.01966 0.11248 D5 0.00109 0.00123 0.00346 -0.00120 0.05373 D6 0.00021 -0.00156 0.00289 0.00025 -0.00026 D7 0.00174 0.00801 0.04301 0.02868 -0.10883 D8 0.00011 0.00011 0.00026 -0.00011 -0.00134 D9 0.00325 0.00427 -0.00171 0.00833 0.10543 D10 -0.00010 0.00063 -0.00016 0.00093 -0.00177 D11 0.00027 0.00045 0.00015 0.00749 -0.04725 D12 0.00088 0.00035 0.00057 0.00308 0.01996 D13 0.00063 -0.00045 -0.00081 -0.00020 0.01811 A6 A7 A8 A9 A10 A6 0.29803 A7 0.00010 5.18740 A8 0.00105 -5.19757 6.36366 A9 -0.00153 -0.04694 0.01145 0.21455 A10 -0.00166 -0.06318 0.72512 0.01351 1.08977 A11 0.00034 -0.00755 0.00560 -0.00996 -0.01160 A12 -0.00317 0.05887 -0.01576 -0.00223 0.12493 A13 0.00042 0.00777 -0.01865 0.00036 -0.02265 A14 -0.00065 -0.00349 -0.01688 -0.00052 -0.01839 D1 0.00295 -0.00607 -0.00140 0.00375 -0.03200 D2 -0.00157 0.00671 -0.05925 -0.00466 -0.00198 D3 -0.00300 -0.00457 0.15069 0.00349 0.17555 D4 -0.01401 -0.00304 -0.03773 -0.02598 -0.11158 D5 -0.02482 0.00038 -0.01133 0.00029 -0.00772 D6 -0.00101 -0.16588 0.17355 0.08623 -0.10900 D7 0.00042 0.17631 0.19784 -0.07559 0.40923 D8 0.00015 -0.11540 0.13047 -0.00698 -0.04695 D9 0.00274 0.15394 -0.19119 0.06072 -0.03774 D10 -0.00023 -0.01539 0.02307 -0.01577 0.00724 D11 0.00060 -0.00998 0.33392 -0.01868 0.36051 D12 0.00071 0.00142 -0.05920 0.00054 -0.10393 D13 0.00062 -0.00406 0.15248 0.00597 0.13009 A11 A12 A13 A14 D1 A11 0.29716 A12 0.14212 0.50166 A13 0.00515 0.01659 0.26648 A14 -0.02098 -0.01934 0.10760 0.26705 D1 -0.00033 -0.00620 0.00055 0.00152 0.10477 D2 -0.00015 -0.00121 -0.00010 -0.00037 -0.06660 D3 -0.00077 -0.00618 0.00149 -0.00068 -0.00772 D4 -0.00041 0.01879 -0.00210 0.00017 -0.07218 D5 0.00031 -0.00280 -0.00006 -0.00083 0.01844 D6 -0.00783 0.04356 0.00877 0.00169 0.00098 D7 0.00647 -0.12157 -0.01140 -0.02012 0.04487 D8 0.01765 -0.00119 0.00042 0.00132 0.00150 D9 -0.02661 -0.05106 0.01360 -0.01740 0.01580 D10 0.02741 0.03317 -0.00382 0.00475 -0.00011 D11 -0.02781 0.03545 0.00212 -0.02488 -0.00511 D12 0.00615 -0.06359 -0.01771 -0.03358 -0.00039 D13 0.01007 0.02037 0.03608 0.01257 0.00051 D2 D3 D4 D5 D6 D2 0.06577 D3 0.00116 0.18214 D4 0.04033 -0.18124 0.44846 D5 -0.00498 0.03651 -0.06681 0.09749 D6 -0.00094 0.00121 -0.00165 0.00028 0.78323 D7 -0.05777 0.19159 -0.34661 -0.00780 -0.79001 D8 -0.00136 -0.00029 -0.00088 -0.00070 0.20949 D9 0.00315 0.09749 -0.12007 -0.00192 0.23031 D10 0.00019 -0.00037 0.00027 -0.00162 -0.00024 D11 -0.00539 0.10310 -0.08538 -0.00482 0.00249 D12 -0.00058 0.00345 -0.00144 -0.00038 -0.00522 D13 0.00156 0.00213 -0.00549 -0.00008 0.00037 D7 D8 D9 D10 D11 D7 1.42954 D8 -0.20734 0.25662 D9 0.02675 -0.13525 0.57852 D10 0.00633 0.00341 -0.00230 0.10049 D11 0.25355 0.00717 0.25175 -0.07268 0.52583 D12 -0.01333 -0.00232 0.03228 -0.02319 -0.00148 D13 0.08671 0.00039 0.08185 -0.02920 0.19276 D12 D13 D12 0.11863 D13 -0.01948 0.13665 ANGLE THETA= 138.38544 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 72 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.56967 0.00014 0.00000 0.00012 0.00012 4.56978 B2 2.03041 0.00033 0.00000 0.00044 0.00044 2.03084 B3 2.03652 -0.00010 0.00000 -0.00015 -0.00015 2.03637 B4 2.03730 0.00022 0.00000 0.00030 0.00030 2.03760 B5 2.02579 -0.00013 0.00000 -0.00018 -0.00018 2.02561 B6 2.55765 0.00012 0.00000 0.00021 0.00021 2.55786 B7 2.03255 0.00025 0.00000 0.00034 0.00034 2.03289 B8 4.52334 0.00050 0.00000 0.00060 0.00060 4.52395 B9 3.58225 -0.00016 0.00000 -0.00005 -0.00005 3.58220 B10 2.03653 -0.00011 0.00000 -0.00015 -0.00015 2.03638 B11 2.70303 -0.00013 0.00000 -0.00014 -0.00014 2.70289 B12 2.03252 0.00027 0.00000 0.00037 0.00037 2.03289 B13 2.55766 0.00017 0.00000 0.00020 0.00020 2.55786 B14 2.03037 0.00035 0.00000 0.00047 0.00047 2.03084 B15 2.02573 -0.00009 0.00000 -0.00013 -0.00013 2.02560 A1 2.63283 -0.00015 0.00000 -0.00021 -0.00021 2.63262 A2 1.62905 -0.00009 0.00000 -0.00009 -0.00009 1.62896 A3 2.53898 -0.00008 0.00000 -0.00007 -0.00007 2.53891 A4 1.63394 -0.00008 0.00000 -0.00010 -0.00010 1.63384 A5 0.53429 -0.00012 0.00000 -0.00004 -0.00004 0.53425 A6 2.07603 -0.00001 0.00000 -0.00004 -0.00004 2.07599 A7 2.26467 0.00074 0.00000 0.00023 0.00023 2.26490 A8 1.81288 -0.00016 0.00000 -0.00003 -0.00003 1.81285 A9 1.76935 -0.00009 0.00000 -0.00013 -0.00013 1.76922 A10 1.81282 0.00015 0.00000 0.00002 0.00002 1.81284 A11 2.05070 0.00005 0.00000 0.00009 0.00009 2.05079 A12 2.10454 0.00003 0.00000 -0.00001 -0.00001 2.10452 A13 2.10715 -0.00009 0.00000 -0.00012 -0.00012 2.10703 A14 2.10931 -0.00012 0.00000 -0.00015 -0.00015 2.10917 D1 2.76840 0.00005 0.00000 -0.00004 -0.00004 2.76836 D2 0.34879 -0.00015 0.00000 -0.00054 -0.00054 0.34825 D3 -0.17276 0.00005 0.00000 0.00021 0.00021 -0.17255 D4 2.52316 0.00011 0.00000 0.00021 0.00021 2.52338 D5 2.79264 0.00008 0.00000 0.00013 0.00013 2.79277 D6 1.19790 -0.00001 0.00000 0.00005 0.00005 1.19795 D7 1.22518 0.00012 0.00000 0.00006 0.00006 1.22524 D8 1.15735 0.00002 0.00000 0.00000 0.00000 1.15735 D9 -0.95444 -0.00014 0.00000 -0.00009 -0.00009 -0.95453 D10 -1.57242 0.00000 0.00000 -0.00002 -0.00002 -1.57244 D11 1.22516 0.00015 0.00000 0.00008 0.00008 1.22524 D12 -3.00365 -0.00009 0.00000 -0.00017 -0.00017 -3.00382 D13 0.52486 -0.00004 0.00000 -0.00006 -0.00006 0.52480 Item Value Threshold Pt 8 Converged? Maximum Force 0.000741 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.000605 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in energy=-5.487070D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.418226( 1) 3 3 H 2 1.074676( 2) 1 150.838( 16) 4 4 H 1 1.077601( 3) 2 93.333( 17) 3 158.616( 30) 0 5 5 H 1 1.078250( 4) 2 145.469( 18) 3 19.953( 31) 0 6 6 H 2 1.071906( 5) 1 93.612( 19) 4 -9.886( 32) 0 7 7 C 2 1.353559( 6) 1 30.610( 20) 4 144.579( 33) 0 8 8 H 7 1.075759( 7) 2 118.945( 21) 1 160.014( 34) 0 9 9 H 1 2.393969( 8) 7 129.769( 22) 2 68.637( 35) 0 10 10 C 1 1.895620( 9) 7 103.869( 23) 2 70.201( 36) 0 11 11 H 10 1.077606( 10) 1 101.369( 24) 7 66.311( 37) 0 12 12 C 10 1.430306( 11) 1 103.868( 25) 7 -54.691( 38) 0 13 13 H 12 1.075756( 12) 10 117.502( 26) 1 -90.094( 39) 0 14 14 C 12 1.353561( 13) 10 120.580( 27) 1 70.201( 40) 0 15 15 H 14 1.074674( 14) 12 120.724( 28) 10 -172.106( 41) 0 16 16 H 14 1.071903( 15) 12 120.846( 29) 10 30.069( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.418226 3 1 0 0.523672 0.000000 3.356680 4 1 0 -1.001716 -0.392254 -0.062646 5 1 0 0.574522 -0.208578 -0.888281 6 1 0 -1.048307 -0.213244 2.485761 7 6 0 0.668650 -0.167170 1.253286 8 1 0 1.742550 -0.103998 1.255675 9 1 0 -0.870067 1.983923 -1.018883 10 6 0 -0.322347 1.865452 -0.097751 11 1 0 0.681361 2.250985 -0.169653 12 6 0 -1.027298 2.155425 1.112511 13 1 0 -2.100894 2.091251 1.089613 14 6 0 -0.393394 2.105895 2.307434 15 1 0 -0.944318 2.198556 3.225487 16 1 0 0.652799 2.326288 2.384136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.418226 0.000000 3 H 3.397283 1.074676 0.000000 4 H 1.077601 2.704075 3.764633 0.000000 5 H 1.078250 3.362524 4.250387 1.788837 0.000000 6 H 2.706183 1.071906 1.809721 2.555111 3.744030 7 C 1.430302 1.353559 2.115001 2.138332 2.144035 8 H 2.150353 2.097336 2.431193 3.058114 2.443722 9 H 2.393969 4.062841 5.002400 2.564749 2.628869 10 C 1.895620 3.148644 4.016062 2.357968 2.393933 11 H 2.357959 3.496899 4.186505 3.135429 2.564623 12 C 2.634175 2.721413 3.476731 2.805765 3.486761 13 H 3.158219 3.248430 4.049848 2.950202 4.044642 14 C 3.148619 2.145187 2.525216 3.496867 4.062787 15 H 4.016111 2.525283 2.646857 4.186574 5.002425 16 H 3.394388 2.416387 2.524705 4.014304 4.140095 6 7 8 9 10 6 H 0.000000 7 C 2.114015 0.000000 8 H 3.051873 1.075759 0.000000 9 H 4.140270 3.486775 4.044601 0.000000 10 C 3.394485 2.634185 3.158211 1.078200 0.000000 11 H 4.014399 2.805778 2.950191 1.788698 1.077606 12 C 2.738037 2.879323 3.577365 2.144056 1.430306 13 H 2.892726 3.577377 4.429307 2.443810 2.150360 14 C 2.416426 2.721394 3.248396 3.362511 2.418217 15 H 2.524833 3.476765 4.049836 4.250442 3.397310 16 H 3.058319 2.737956 2.892624 3.743911 2.706112 11 12 13 14 15 11 H 0.000000 12 C 2.138361 0.000000 13 H 3.058138 1.075756 0.000000 14 C 2.704091 1.353561 2.097346 0.000000 15 H 3.764646 2.115044 2.431283 1.074674 0.000000 16 H 2.555058 2.113989 3.051861 1.071903 1.809688 16 16 H 0.000000 Interatomic angles: C1-C2-H3=150.8378 C2-C1-H4= 93.3327 C2-C1-H5=145.4688 H4-C1-H5=112.148 C1-C2-H6= 93.6123 H3-C2-H6=114.9316 C1-C2-C7= 30.6105 H3-C2-C7=120.7199 H6-C2-C7=120.8488 C2-C7-H8=118.9454 C2-C1-H9=115.1889 H4-C1-H9= 86.5067 H5-C1-H9= 90.1913 C2-C1-C10= 92.9559 H4-C1-C10=101.3699 H5-C1-C10=103.7973 H9-C1-C10= 25.9367 C1-C10-H11=101.3691 C1-C10-C12=103.868 H11-C10-C12=116.2951 C10-C12-H13=117.5016 C10-C12-C14=120.5804 H13-C12-C14=118.9464 C12-C14-H15=120.724 C12-C14-H16=120.8463 H15-C14-H16=114.9288 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914611 1.216268 0.248158 2 6 0 -1.039031 -1.198683 0.266761 3 1 0 -1.308348 -2.128135 -0.200695 4 1 0 -0.843607 1.283607 1.321307 5 1 0 -1.300187 2.122234 -0.191366 6 1 0 -0.793038 -1.270966 1.307551 7 6 0 -1.412624 -0.017110 -0.277699 8 1 0 -1.808847 -0.006792 -1.277778 9 1 0 1.300692 2.121960 0.191226 10 6 0 0.914889 1.216072 -0.248135 11 1 0 0.843884 1.283463 -1.321285 12 6 0 1.412621 -0.017424 0.277721 13 1 0 1.808863 -0.007206 1.277791 14 6 0 1.038751 -1.198899 -0.266765 15 1 0 1.307919 -2.128465 0.200548 16 1 0 0.792701 -1.271046 -1.307548 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5856642 4.0275544 2.4672983 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7234532345 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.627417090 A.U. after 8 cycles Convg = 0.8765D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 27 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.50D-15 Conv= 1.00D-12. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 59.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007625335 0.026968640 -0.005748471 2 6 0.007637450 -0.027180122 -0.000800700 3 1 0.000244685 -0.000628844 0.000140367 4 1 0.000259083 -0.000429892 -0.000153942 5 1 -0.000285771 0.000048156 0.000133079 6 1 0.000019002 0.001084398 -0.000296070 7 6 0.000607271 0.000773599 0.006499423 8 1 0.000079397 -0.000243507 0.000216729 9 1 0.000247220 -0.000040911 0.000121088 10 6 0.007782660 -0.027392945 -0.002786381 11 1 -0.000252913 0.000410357 -0.000188511 12 6 -0.000797789 -0.000119922 0.006523239 13 1 -0.000087001 0.000265185 0.000188640 14 6 -0.007563299 0.026960009 -0.003728115 15 1 -0.000255419 0.000632137 0.000066737 16 1 -0.000009243 -0.001106338 -0.000187112 ------------------------------------------------------------------- Cartesian Forces: Max 0.027392945 RMS 0.008321295 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.015882( 1) 3 H 2 0.000242( 2) 1 -0.000295( 16) 4 H 1 -0.000075( 3) 2 0.000323( 17) 3 -0.000683( 30) 0 5 H 1 -0.000271( 4) 2 0.000325( 18) 3 0.000060( 31) 0 6 H 2 -0.000253( 5) 1 -0.000569( 19) 4 -0.002141( 32) 0 7 C 2 -0.023590( 6) 1 -0.016985( 20) 4 0.001817( 33) 0 8 H 7 0.000065( 7) 2 -0.000346( 21) 1 0.000501( 34) 0 9 H 1 -0.000175( 8) 7 -0.000673( 22) 2 0.000545( 35) 0 10 C 1 -0.000139( 9) 7 0.110811( 23) 2 0.050945( 36) 0 11 H 10 -0.000076( 10) 1 0.000980( 24) 7 0.000350( 37) 0 12 C 10 0.012116( 11) 1 0.110479( 25) 7 -0.007809( 38) 0 13 H 12 0.000067( 12) 10 0.000516( 26) 1 -0.000380( 39) 0 14 C 12 -0.008033( 13) 10 0.029882( 27) 1 0.051003( 40) 0 15 H 14 0.000242( 14) 12 -0.000491( 28) 10 -0.001036( 41) 0 16 H 14 -0.000250( 15) 12 -0.000002( 29) 10 -0.001902( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.110810561 RMS 0.027585660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 8 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.36832 B2 0.00203 0.39578 B3 -0.00014 -0.00004 0.38683 B4 0.00747 0.00019 0.00309 0.38685 B5 0.00046 0.00310 0.00057 -0.00007 0.40073 B6 -0.18063 0.00118 0.00694 -0.00888 0.00516 B7 0.00004 0.00116 -0.00036 0.00109 -0.00027 B8 -0.00180 0.00006 0.00045 0.00066 0.00010 B9 0.04000 0.00042 0.00214 0.00149 -0.00121 B10 -0.00097 -0.00002 -0.00051 0.00070 0.00000 B11 -0.06406 -0.00018 -0.00075 -0.00060 0.00226 B12 -0.00028 -0.00009 0.00038 -0.00003 0.00026 B13 0.02561 -0.00079 0.00124 -0.00007 0.00023 B14 0.00001 0.00053 -0.00002 0.00002 0.00067 B15 0.00241 0.00067 0.00000 -0.00003 -0.00033 A1 0.01102 0.00057 0.00054 0.00139 -0.02117 A2 0.00766 -0.00067 -0.00191 -0.01943 0.00182 A3 0.08051 0.00213 -0.01482 0.00314 -0.00012 A4 0.00092 -0.02226 0.00149 -0.00059 -0.00250 A5 0.58812 -0.03423 0.02968 -0.01451 0.02922 A6 -0.00386 -0.00178 -0.00425 0.00129 0.00518 A7 0.00354 -0.00013 0.00241 0.00130 -0.00057 A8 0.00732 0.00059 -0.00729 -0.00604 0.00271 A9 -0.01348 0.00006 0.00083 0.00011 0.00000 A10 -0.09793 0.00139 -0.00539 0.00153 -0.00050 A11 0.00022 0.00022 0.00053 -0.00026 0.00007 A12 -0.05464 0.00124 -0.00082 0.00021 0.00234 A13 -0.00082 -0.00036 0.00001 -0.00003 -0.00015 A14 -0.00151 -0.00021 -0.00019 0.00006 0.00045 D1 -0.00620 0.00393 0.00756 0.00537 0.00098 D2 -0.01173 -0.00035 -0.00862 -0.00533 0.00072 D3 0.01832 -0.00270 -0.00203 -0.00009 -0.01489 D4 0.00900 -0.00123 0.00573 0.00401 0.01550 D5 0.00045 -0.00075 0.00113 -0.00031 0.00083 D6 -0.00348 -0.00002 -0.00016 -0.00051 -0.00002 D7 0.01565 0.00109 0.00069 -0.00521 -0.01081 D8 -0.00113 0.00001 0.00063 -0.00018 -0.00014 D9 -0.01882 -0.00127 -0.00306 0.00075 -0.00588 D10 0.00154 0.00006 -0.00068 0.00004 -0.00101 D11 -0.08314 -0.00073 -0.00238 -0.00060 0.00075 D12 -0.00202 -0.00016 -0.00018 -0.00016 -0.00007 D13 0.00409 -0.00011 0.00023 0.00005 -0.00037 B6 B7 B8 B9 B10 B6 0.65913 B7 0.01297 0.38893 B8 0.00371 0.00018 0.18176 B9 -0.04171 -0.00015 -0.08064 0.20841 B10 0.00218 0.00038 -0.00062 0.00487 0.38682 B11 0.07642 -0.00033 -0.01022 0.04946 0.00436 B12 0.00015 -0.00005 0.00079 -0.00028 -0.00036 B13 -0.06026 0.00000 0.00245 -0.00842 0.00208 B14 -0.00100 -0.00009 -0.00045 0.00116 -0.00004 B15 -0.00169 0.00026 0.00040 -0.00161 0.00057 A1 0.02548 -0.00203 -0.00003 -0.00080 0.00004 A2 0.02385 0.00480 -0.00076 0.00194 0.00059 A3 -0.08924 -0.00159 0.00051 -0.01183 -0.00003 A4 0.03435 0.00495 0.00010 0.00751 -0.00012 A5 -0.18829 0.05447 -0.00552 0.01889 0.00030 A6 0.00945 0.00265 0.00032 -0.00108 -0.00025 A7 -0.01242 -0.00081 0.74811 -0.19977 0.01783 A8 0.07601 0.00088 -0.74518 0.51979 -0.02434 A9 0.01841 0.00101 0.00169 0.03047 -0.01114 A10 0.15035 -0.00065 -0.00192 0.35163 -0.00984 A11 0.00037 0.00003 -0.00024 -0.00038 0.00444 A12 0.04954 0.00004 -0.00518 0.06426 -0.00393 A13 0.00530 0.00028 0.00029 -0.00193 0.00023 A14 0.00128 0.00000 0.00011 -0.00231 0.00196 D1 0.00521 0.00013 0.00108 -0.01892 -0.00010 D2 0.01773 -0.00030 -0.00139 0.01405 0.00000 D3 -0.04159 -0.00226 0.00130 0.03430 0.00031 D4 0.02230 0.00430 0.00110 -0.05708 -0.00107 D5 0.00487 0.00576 -0.00027 -0.00156 0.00079 D6 0.00512 0.00060 -0.04231 0.01719 -0.03518 D7 0.04725 -0.00005 0.03790 0.13571 0.03302 D8 0.00007 0.00010 0.00436 -0.01323 -0.00259 D9 0.04555 0.00126 -0.00626 -0.00584 -0.01932 D10 -0.00187 0.00001 0.00395 -0.00304 0.00017 D11 0.12102 0.00097 0.00140 0.13120 -0.00231 D12 0.02605 -0.00015 -0.00064 -0.00824 -0.00191 D13 -0.01400 0.00084 0.00076 0.03046 -0.00136 B11 B12 B13 B14 B15 B11 0.41607 B12 0.00567 0.38894 B13 0.06716 0.00704 0.58280 B14 0.00025 0.00116 0.00455 0.39578 B15 0.00183 -0.00027 0.00405 0.00310 0.40074 A1 -0.00001 0.00030 0.00006 -0.00033 -0.00013 A2 -0.00018 0.00004 -0.00144 0.00001 -0.00014 A3 0.00058 0.00006 -0.00245 -0.00007 -0.00017 A4 -0.00004 0.00025 -0.00331 -0.00024 0.00032 A5 -0.04936 -0.00078 0.03220 -0.00171 0.00179 A6 -0.00002 -0.00003 -0.00103 -0.00023 0.00032 A7 0.06213 0.00323 -0.00192 0.00302 -0.00185 A8 -0.16786 -0.00467 0.09185 -0.00167 0.00116 A9 -0.03652 -0.00248 0.01254 0.00004 -0.00170 A10 -0.07132 -0.00154 0.11360 -0.00054 0.00151 A11 0.03741 -0.00032 -0.03978 0.00139 -0.00457 A12 0.08009 -0.02361 0.06525 0.00911 -0.00968 A13 0.00283 -0.00205 0.03902 0.00162 -0.02045 A14 -0.00411 0.00536 0.04140 -0.02083 0.00139 D1 0.00309 -0.00042 0.00854 -0.00018 -0.00021 D2 -0.00306 0.00035 0.00429 0.00006 0.00016 D3 0.00687 0.00094 -0.01442 -0.00007 -0.00053 D4 0.00471 -0.00154 -0.00383 0.00018 0.00075 D5 -0.00118 0.00000 0.00065 0.00001 0.00096 D6 0.05520 -0.00298 0.01764 0.00264 0.00088 D7 -0.14101 0.00429 0.03925 -0.00336 -0.00145 D8 0.03505 0.00456 -0.00182 -0.00065 0.00168 D9 -0.00600 -0.00512 0.02672 0.00099 -0.00722 D10 0.00451 -0.00629 -0.01095 0.00124 -0.00232 D11 -0.00806 0.00696 0.09072 -0.00064 -0.00654 D12 -0.02393 -0.00004 0.00384 0.00618 0.00557 D13 0.01456 -0.00080 -0.01485 -0.00713 -0.01294 A1 A2 A3 A4 A5 A1 0.26990 A2 0.00080 0.26784 A3 0.00576 0.08554 0.26024 A4 0.11992 0.00134 -0.00005 0.26957 A5 -0.17441 0.17339 -0.05760 0.12832 3.16104 A6 -0.00387 -0.01922 0.00667 0.01784 -0.27786 A7 0.00010 0.00162 -0.00480 0.00009 0.01065 A8 -0.00327 0.00638 0.03859 0.01963 -0.23733 A9 0.00033 -0.00156 0.00428 -0.00012 -0.02259 A10 -0.00124 0.01141 -0.00611 0.02446 -0.26479 A11 -0.00028 -0.00051 0.00083 0.00010 -0.00419 A12 -0.00291 -0.00079 -0.00235 -0.00104 -0.09586 A13 0.00156 0.00015 0.00024 0.00002 0.00519 A14 -0.00071 0.00004 0.00033 -0.00080 -0.00483 D1 -0.00386 -0.05396 -0.01325 -0.01461 -0.00518 D2 0.00081 0.05265 0.01251 0.00118 0.00236 D3 0.01520 -0.00034 -0.00116 -0.00642 -0.00090 D4 -0.01166 0.05802 -0.02679 0.01968 0.11247 D5 0.00109 0.00122 0.00346 -0.00120 0.05370 D6 0.00021 -0.00157 0.00289 0.00025 -0.00026 D7 0.00174 0.00802 0.04298 0.02867 -0.10872 D8 0.00011 0.00011 0.00026 -0.00011 -0.00134 D9 0.00325 0.00427 -0.00171 0.00833 0.10554 D10 -0.00010 0.00063 -0.00016 0.00093 -0.00177 D11 0.00027 0.00045 0.00015 0.00749 -0.04720 D12 0.00088 0.00035 0.00057 0.00308 0.01996 D13 0.00063 -0.00045 -0.00081 -0.00020 0.01813 A6 A7 A8 A9 A10 A6 0.29801 A7 0.00010 5.16871 A8 0.00105 -5.17885 6.34429 A9 -0.00153 -0.04690 0.01140 0.21455 A10 -0.00166 -0.06316 0.72442 0.01350 1.08901 A11 0.00034 -0.00754 0.00559 -0.00996 -0.01160 A12 -0.00317 0.05887 -0.01595 -0.00223 0.12478 A13 0.00042 0.00777 -0.01865 0.00036 -0.02265 A14 -0.00065 -0.00350 -0.01689 -0.00052 -0.01840 D1 0.00295 -0.00607 -0.00140 0.00375 -0.03200 D2 -0.00157 0.00671 -0.05926 -0.00466 -0.00199 D3 -0.00300 -0.00456 0.15069 0.00349 0.17555 D4 -0.01401 -0.00304 -0.03771 -0.02598 -0.11158 D5 -0.02481 0.00038 -0.01132 0.00029 -0.00771 D6 -0.00101 -0.16468 0.17243 0.08612 -0.10889 D7 0.00042 0.17511 0.19865 -0.07549 0.40883 D8 0.00015 -0.11541 0.13049 -0.00700 -0.04693 D9 0.00274 0.15392 -0.19114 0.06071 -0.03768 D10 -0.00023 -0.01538 0.02306 -0.01577 0.00723 D11 0.00060 -0.00997 0.33364 -0.01869 0.36020 D12 0.00071 0.00141 -0.05918 0.00053 -0.10392 D13 0.00062 -0.00406 0.15250 0.00597 0.13010 A11 A12 A13 A14 D1 A11 0.29714 A12 0.14211 0.50165 A13 0.00515 0.01658 0.26643 A14 -0.02098 -0.01934 0.10754 0.26702 D1 -0.00033 -0.00620 0.00054 0.00152 0.10475 D2 -0.00015 -0.00121 -0.00010 -0.00037 -0.06658 D3 -0.00077 -0.00618 0.00149 -0.00068 -0.00771 D4 -0.00041 0.01880 -0.00210 0.00017 -0.07220 D5 0.00031 -0.00280 -0.00006 -0.00083 0.01844 D6 -0.00780 0.04352 0.00876 0.00169 0.00098 D7 0.00645 -0.12166 -0.01139 -0.02013 0.04489 D8 0.01764 -0.00118 0.00042 0.00132 0.00150 D9 -0.02660 -0.05116 0.01360 -0.01740 0.01581 D10 0.02741 0.03316 -0.00382 0.00475 -0.00011 D11 -0.02780 0.03529 0.00213 -0.02488 -0.00510 D12 0.00614 -0.06359 -0.01772 -0.03359 -0.00039 D13 0.01007 0.02037 0.03609 0.01258 0.00051 D2 D3 D4 D5 D6 D2 0.06576 D3 0.00116 0.18210 D4 0.04034 -0.18121 0.44848 D5 -0.00498 0.03650 -0.06682 0.09748 D6 -0.00094 0.00121 -0.00165 0.00028 0.78499 D7 -0.05779 0.19159 -0.34664 -0.00779 -0.79177 D8 -0.00136 -0.00029 -0.00088 -0.00071 0.20929 D9 0.00315 0.09749 -0.12008 -0.00192 0.23013 D10 0.00019 -0.00037 0.00027 -0.00162 -0.00023 D11 -0.00539 0.10312 -0.08539 -0.00482 0.00249 D12 -0.00058 0.00346 -0.00144 -0.00038 -0.00521 D13 0.00156 0.00213 -0.00549 -0.00008 0.00037 D7 D8 D9 D10 D11 D7 1.43126 D8 -0.20713 0.25658 D9 0.02701 -0.13524 0.57872 D10 0.00632 0.00341 -0.00230 0.10047 D11 0.25346 0.00717 0.25185 -0.07265 0.52576 D12 -0.01332 -0.00232 0.03228 -0.02318 -0.00149 D13 0.08674 0.00039 0.08187 -0.02919 0.19278 D12 D13 D12 0.11861 D13 -0.01948 0.13663 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 137.59167 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 72 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.56978 0.00000 0.00000 0.00000 0.00000 4.56978 B2 2.03084 0.00000 0.00000 0.00000 0.00000 2.03084 B3 2.03637 0.00000 0.00000 0.00000 0.00000 2.03637 B4 2.03760 0.00000 0.00000 0.00000 0.00000 2.03760 B5 2.02561 0.00000 0.00000 0.00000 0.00000 2.02561 B6 2.55786 0.00000 0.00000 0.00000 0.00000 2.55785 B7 2.03289 0.00000 0.00000 0.00000 0.00000 2.03289 B8 4.52395 0.00000 0.00000 0.00000 0.00000 4.52394 B9 3.58220 0.00000 -0.00001 0.00000 -0.00001 3.58220 B10 2.03638 0.00000 0.00000 0.00000 0.00000 2.03638 B11 2.70289 0.00000 0.00000 0.00000 0.00000 2.70289 B12 2.03289 0.00000 0.00000 0.00000 0.00000 2.03289 B13 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 B14 2.03084 0.00000 0.00000 0.00000 0.00000 2.03084 B15 2.02560 0.00000 0.00000 0.00000 0.00000 2.02560 A1 2.63262 0.00000 0.00000 0.00000 0.00000 2.63262 A2 1.62896 0.00000 0.00000 0.00000 0.00000 1.62896 A3 2.53891 0.00000 0.00000 0.00000 0.00000 2.53891 A4 1.63384 0.00000 0.00000 0.00000 0.00000 1.63384 A5 0.53425 0.00000 0.00000 0.00000 0.00000 0.53425 A6 2.07599 0.00000 0.00000 0.00000 0.00000 2.07599 A7 2.26490 0.00000 0.00000 0.00000 0.00000 2.26490 A8 1.81285 0.00000 0.00000 0.00000 0.00000 1.81285 A9 1.76922 0.00000 0.00000 0.00000 0.00000 1.76923 A10 1.81284 0.00000 0.00000 0.00000 0.00000 1.81284 A11 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 A12 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A13 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A14 2.10917 0.00000 0.00000 0.00000 0.00000 2.10917 D1 2.76836 0.00000 0.00000 -0.00001 0.00000 2.76836 D2 0.34825 0.00000 0.00001 0.00000 0.00000 0.34825 D3 -0.17255 0.00000 0.00000 0.00000 0.00000 -0.17255 D4 2.52338 0.00000 0.00000 0.00000 0.00000 2.52337 D5 2.79277 0.00000 0.00000 0.00000 0.00000 2.79277 D6 1.19795 0.00000 0.00000 0.00000 0.00000 1.19795 D7 1.22524 0.00000 0.00000 0.00000 0.00000 1.22523 D8 1.15735 0.00000 0.00000 0.00000 0.00000 1.15735 D9 -0.95453 0.00000 0.00000 0.00000 0.00000 -0.95453 D10 -1.57244 0.00000 0.00000 0.00000 0.00000 -1.57244 D11 1.22524 0.00000 0.00000 0.00000 0.00000 1.22524 D12 -3.00382 0.00000 0.00000 0.00000 0.00000 -3.00382 D13 0.52480 0.00000 0.00000 0.00000 0.00000 0.52480 Item Value Threshold Pt 8 Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in energy=-1.105709D-12 Optimization completed. -- Optimized point # 8 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4182 -DE/DX = 0.0159 ! ! B2 1.0747 -DE/DX = 0.0002 ! ! B3 1.0776 -DE/DX = -0.0001 ! ! B4 1.0783 -DE/DX = -0.0003 ! ! B5 1.0719 -DE/DX = -0.0003 ! ! B6 1.3536 -DE/DX = -0.0236 ! ! B7 1.0758 -DE/DX = 0.0001 ! ! B8 2.394 -DE/DX = -0.0002 ! ! B9 1.8956 -DE/DX = -0.0001 ! ! B10 1.0776 -DE/DX = -0.0001 ! ! B11 1.4303 -DE/DX = 0.0121 ! ! B12 1.0758 -DE/DX = 0.0001 ! ! B13 1.3536 -DE/DX = -0.008 ! ! B14 1.0747 -DE/DX = 0.0002 ! ! B15 1.0719 -DE/DX = -0.0002 ! ! A1 150.8379 -DE/DX = -0.0003 ! ! A2 93.3327 -DE/DX = 0.0003 ! ! A3 145.4688 -DE/DX = 0.0003 ! ! A4 93.6123 -DE/DX = -0.0006 ! ! A5 30.6105 -DE/DX = -0.017 ! ! A6 118.9454 -DE/DX = -0.0003 ! ! A7 129.7691 -DE/DX = -0.0007 ! ! A8 103.8688 -DE/DX = 0.1108 ! ! A9 101.3692 -DE/DX = 0.001 ! ! A10 103.8681 -DE/DX = 0.1105 ! ! A11 117.5015 -DE/DX = 0.0005 ! ! A12 120.5804 -DE/DX = 0.0299 ! ! A13 120.7241 -DE/DX = -0.0005 ! ! A14 120.8463 -DE/DX = 0.0 ! ! D1 158.6154 -DE/DX = -0.0007 ! ! D2 19.9534 -DE/DX = 0.0001 ! ! D3 -9.8866 -DE/DX = -0.0021 ! ! D4 144.5786 -DE/DX = 0.0018 ! ! D5 160.0138 -DE/DX = 0.0005 ! ! D6 68.6373 -DE/DX = 0.0005 ! ! D7 70.2008 -DE/DX = 0.0509 ! ! D8 66.3114 -DE/DX = 0.0003 ! ! D9 -54.6907 -DE/DX = -0.0078 ! ! D10 -90.0944 -DE/DX = -0.0004 ! ! D11 70.201 -DE/DX = 0.051 ! ! D12 -172.106 -DE/DX = -0.001 ! ! D13 30.0689 -DE/DX = -0.0019 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.54214 NET REACTION COORDINATE UP TO THIS POINT = 0.79540 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.419528( 1) 3 3 H 2 1.074638( 2) 1 151.008( 16) 4 4 H 1 1.077995( 3) 2 93.242( 17) 3 159.293( 30) 0 5 5 H 1 1.078596( 4) 2 145.057( 18) 3 22.115( 31) 0 6 6 H 2 1.071669( 5) 1 93.549( 19) 4 -10.977( 32) 0 7 7 C 2 1.350083( 6) 1 30.696( 20) 4 144.126( 33) 0 8 8 H 7 1.075789( 7) 2 119.022( 21) 1 160.105( 34) 0 9 9 H 1 2.386165( 8) 7 130.062( 22) 2 68.815( 35) 0 10 10 C 1 1.880811( 9) 7 104.103( 23) 2 70.422( 36) 0 11 11 H 10 1.077990( 10) 1 101.891( 24) 7 66.292( 37) 0 12 12 C 10 1.434947( 11) 1 104.103( 25) 7 -54.676( 38) 0 13 13 H 12 1.075792( 12) 10 117.439( 26) 1 -89.990( 39) 0 14 14 C 12 1.350085( 13) 10 120.599( 27) 1 70.423( 40) 0 15 15 H 14 1.074640( 14) 12 120.886( 28) 10 -171.506( 41) 0 16 16 H 14 1.071674( 15) 12 121.021( 29) 10 29.359( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.419528 3 1 0 0.520866 0.000000 3.359499 4 1 0 -1.006745 -0.380553 -0.060967 5 1 0 0.572331 -0.232579 -0.884146 6 1 0 -1.054228 -0.180768 2.485862 7 6 0 0.665181 -0.180316 1.258604 8 1 0 1.740213 -0.140067 1.261373 9 1 0 -0.825112 1.987958 -1.030047 10 6 0 -0.280226 1.856656 -0.108400 11 1 0 0.728563 2.229698 -0.180826 12 6 0 -0.983050 2.175401 1.101357 13 1 0 -2.057741 2.133907 1.075940 14 6 0 -0.353741 2.127126 2.294826 15 1 0 -0.902911 2.231357 3.212648 16 1 0 0.698304 2.315950 2.372499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.419528 0.000000 3 H 3.399637 1.074638 0.000000 4 H 1.077995 2.703925 3.765369 0.000000 5 H 1.078596 3.360939 4.250324 1.786896 0.000000 6 H 2.706212 1.071669 1.810204 2.555095 3.742370 7 C 1.434944 1.350083 2.113551 2.139322 2.145397 8 H 2.153839 2.095062 2.430753 3.058136 2.444536 9 H 2.386165 4.066000 5.003174 2.565531 2.627721 10 C 1.880811 3.148986 4.014379 2.352697 2.386114 11 H 2.352670 3.502028 4.189104 3.136729 2.565517 12 C 2.629020 2.726963 3.477547 2.807928 3.487090 13 H 3.153649 3.254702 4.051840 2.952907 4.044684 14 C 3.148972 2.159941 2.534389 3.502089 4.065916 15 H 4.014388 2.534412 2.650974 4.189202 5.003103 16 H 3.388215 2.419393 2.523742 4.012490 4.137222 6 7 8 9 10 6 H 0.000000 7 C 2.112470 0.000000 8 H 3.051218 1.075789 0.000000 9 H 4.137328 3.487164 4.044749 0.000000 10 C 3.388269 2.629021 3.153626 1.078691 0.000000 11 H 4.012470 2.807872 2.952823 1.787043 1.077990 12 C 2.733761 2.879374 3.578150 2.145452 1.434947 13 H 2.890093 3.578170 4.430553 2.444557 2.153854 14 C 2.419411 2.726948 3.254663 3.361003 2.419515 15 H 2.523780 3.477553 4.051819 4.250384 3.399632 16 H 3.052510 2.733716 2.890016 3.742419 2.706166 11 12 13 14 15 11 H 0.000000 12 C 2.139290 0.000000 13 H 3.058125 1.075792 0.000000 14 C 2.703841 1.350085 2.095076 0.000000 15 H 3.765286 2.113552 2.430771 1.074640 0.000000 16 H 2.554961 2.112465 3.051227 1.071674 1.810220 16 16 H 0.000000 Interatomic angles: C1-C2-H3=151.0079 C2-C1-H4= 93.2422 C2-C1-H5=145.0567 H4-C1-H5=111.9052 C1-C2-H6= 93.5488 H3-C2-H6=115.0026 C1-C2-C7= 30.6957 H3-C2-C7=120.8859 H6-C2-C7=121.0226 C2-C7-H8=119.0216 C2-C1-H9=115.5739 H4-C1-H9= 86.948 H5-C1-H9= 90.5317 C2-C1-C10= 93.3041 H4-C1-C10=101.8928 H5-C1-C10=104.1627 H9-C1-C10= 25.9968 C1-C10-H11=101.8912 C1-C10-C12=104.1028 H11-C10-C12=115.9842 C10-C12-H13=117.439 C10-C12-C14=120.5987 H13-C12-C14=119.0226 C12-C14-H15=120.8857 C12-C14-H16=121.0214 H15-C14-H16=115.0036 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.907276 1.217351 -0.247055 2 6 0 1.046258 -1.198090 -0.268109 3 1 0 1.310430 -2.128533 0.200223 4 1 0 0.845044 1.284202 -1.321174 5 1 0 1.299817 2.121766 0.190337 6 1 0 0.789741 -1.270249 -1.306120 7 6 0 1.412643 -0.018879 0.277735 8 1 0 1.809841 -0.007512 1.277448 9 1 0 -1.300177 2.121631 -0.190382 10 6 0 -0.907465 1.217208 0.247076 11 1 0 -0.845212 1.283977 1.321194 12 6 0 -1.412642 -0.019089 -0.277745 13 1 0 -1.809867 -0.007772 -1.277451 14 6 0 -1.046067 -1.198242 0.268102 15 1 0 -1.310126 -2.128729 -0.200211 16 1 0 -0.789515 -1.270333 1.306114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5847192 4.0260445 2.4663070 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7175600402 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.629143046 A.U. after 13 cycles Convg = 0.4669D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 27 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.04D-15 Conv= 1.00D-12. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 59.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007349461 0.028694410 -0.006194932 2 6 0.007352163 -0.029019980 -0.000152277 3 1 0.000269580 -0.000829175 0.000113973 4 1 0.000232140 -0.000323062 -0.000130064 5 1 -0.000298830 0.000151394 0.000170656 6 1 0.000036022 0.001094117 -0.000334797 7 6 0.000845622 0.000898122 0.006312205 8 1 0.000054626 -0.000299142 0.000211860 9 1 0.000338323 -0.000134728 0.000251468 10 6 0.007440778 -0.029195332 -0.002766176 11 1 -0.000228530 0.000310230 -0.000185352 12 6 -0.001038341 -0.000188727 0.006344917 13 1 -0.000057450 0.000320525 0.000175902 14 6 -0.007294961 0.028810877 -0.003620249 15 1 -0.000269284 0.000834489 0.000011988 16 1 -0.000032397 -0.001124019 -0.000209122 ------------------------------------------------------------------- Cartesian Forces: Max 0.029195332 RMS 0.008793510 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.016986( 1) 3 H 2 0.000230( 2) 1 -0.000367( 16) 4 H 1 -0.000095( 3) 2 0.000276( 17) 3 -0.000784( 30) 0 5 H 1 -0.000331( 4) 2 0.000359( 18) 3 -0.000032( 31) 0 6 H 2 -0.000241( 5) 1 -0.000649( 19) 4 -0.002167( 32) 0 7 C 2 -0.024664( 6) 1 -0.018828( 20) 4 0.002170( 33) 0 8 H 7 0.000044( 7) 2 -0.000318( 21) 1 0.000592( 34) 0 9 H 1 -0.000338( 8) 7 -0.001042( 22) 2 0.000581( 35) 0 10 C 1 0.000006( 9) 7 0.119536( 23) 2 0.054401( 36) 0 11 H 10 -0.000094( 10) 1 0.000771( 24) 7 0.000349( 37) 0 12 C 10 0.012901( 11) 1 0.118633( 25) 7 -0.008751( 38) 0 13 H 12 0.000041( 12) 10 0.000524( 26) 1 -0.000473( 39) 0 14 C 12 -0.007935( 13) 10 0.032335( 27) 1 0.054643( 40) 0 15 H 14 0.000229( 14) 12 -0.000620( 28) 10 -0.001376( 41) 0 16 H 14 -0.000245( 15) 12 -0.000079( 29) 10 -0.001938( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.119535686 RMS 0.029653286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 9 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.36205 B2 0.00188 0.39580 B3 -0.00004 -0.00004 0.38587 B4 0.00739 0.00019 0.00313 0.38595 B5 0.00034 0.00312 0.00057 -0.00007 0.40129 B6 -0.18029 0.00142 0.00679 -0.00874 0.00536 B7 0.00005 0.00116 -0.00036 0.00109 -0.00026 B8 -0.00156 0.00006 0.00046 0.00067 0.00010 B9 0.04029 0.00038 0.00225 0.00157 -0.00143 B10 -0.00095 -0.00002 -0.00052 0.00071 0.00000 B11 -0.05969 -0.00016 -0.00073 -0.00059 0.00221 B12 -0.00029 -0.00009 0.00038 -0.00002 0.00025 B13 0.02446 -0.00072 0.00119 -0.00008 0.00034 B14 0.00001 0.00052 -0.00002 0.00002 0.00067 B15 0.00236 0.00067 0.00000 -0.00003 -0.00032 A1 0.01174 0.00041 0.00060 0.00136 -0.02133 A2 0.00802 -0.00068 -0.00194 -0.01929 0.00185 A3 0.08084 0.00217 -0.01440 0.00317 -0.00012 A4 0.00102 -0.02238 0.00148 -0.00059 -0.00255 A5 0.57684 -0.03419 0.02949 -0.01422 0.02952 A6 -0.00407 -0.00180 -0.00424 0.00128 0.00521 A7 0.00270 -0.00013 0.00239 0.00128 -0.00057 A8 0.01330 0.00015 -0.00747 -0.00633 0.00183 A9 -0.01260 0.00007 0.00098 0.00011 -0.00002 A10 -0.08455 0.00117 -0.00523 0.00162 -0.00163 A11 0.00025 0.00022 0.00055 -0.00026 0.00007 A12 -0.05065 0.00116 -0.00081 0.00021 0.00233 A13 -0.00078 -0.00036 0.00002 -0.00003 -0.00015 A14 -0.00138 -0.00021 -0.00019 0.00006 0.00042 D1 -0.00546 0.00377 0.00792 0.00539 0.00062 D2 -0.01104 -0.00035 -0.00896 -0.00536 0.00069 D3 0.01848 -0.00230 -0.00206 -0.00011 -0.01492 D4 0.00677 -0.00147 0.00511 0.00430 0.01585 D5 0.00024 -0.00078 0.00106 -0.00027 0.00086 D6 -0.00328 -0.00002 -0.00016 -0.00051 -0.00004 D7 0.02176 0.00106 0.00142 -0.00567 -0.01187 D8 -0.00111 0.00001 0.00063 -0.00018 -0.00014 D9 -0.01501 -0.00108 -0.00292 0.00073 -0.00630 D10 0.00157 0.00006 -0.00066 0.00005 -0.00101 D11 -0.07493 -0.00079 -0.00231 -0.00062 0.00025 D12 -0.00196 -0.00015 -0.00016 -0.00015 -0.00010 D13 0.00407 -0.00011 0.00022 0.00005 -0.00037 B6 B7 B8 B9 B10 B6 0.67464 B7 0.01296 0.38885 B8 0.00333 0.00019 0.18414 B9 -0.04228 -0.00014 -0.08249 0.21236 B10 0.00211 0.00038 -0.00066 0.00507 0.38588 B11 0.07158 -0.00034 -0.00995 0.04964 0.00439 B12 0.00014 -0.00005 0.00079 -0.00026 -0.00036 B13 -0.05601 -0.00001 0.00220 -0.00851 0.00203 B14 -0.00091 -0.00009 -0.00046 0.00113 -0.00004 B15 -0.00154 0.00025 0.00037 -0.00180 0.00057 A1 0.02462 -0.00203 0.00000 -0.00050 0.00005 A2 0.02359 0.00478 -0.00070 0.00145 0.00058 A3 -0.08976 -0.00156 0.00057 -0.01259 -0.00004 A4 0.03431 0.00496 0.00011 0.00771 -0.00012 A5 -0.18672 0.05409 -0.00510 0.01722 0.00035 A6 0.00984 0.00282 0.00028 -0.00108 -0.00028 A7 -0.01118 -0.00083 0.74346 -0.20219 0.01821 A8 0.06024 0.00096 -0.73951 0.52173 -0.02466 A9 0.01694 0.00101 0.00186 0.02997 -0.01082 A10 0.13091 -0.00067 -0.00147 0.35198 -0.00988 A11 0.00033 0.00003 -0.00017 -0.00043 0.00441 A12 0.04705 0.00005 -0.00508 0.06547 -0.00391 A13 0.00462 0.00029 0.00026 -0.00159 0.00026 A14 0.00103 0.00002 0.00010 -0.00177 0.00195 D1 0.00461 0.00013 0.00114 -0.01893 -0.00009 D2 0.01688 -0.00032 -0.00140 0.01441 0.00000 D3 -0.04099 -0.00225 0.00126 0.03378 0.00030 D4 0.02439 0.00427 0.00106 -0.05641 -0.00123 D5 0.00494 0.00569 -0.00029 -0.00156 0.00077 D6 0.00481 0.00060 -0.04287 0.01746 -0.03482 D7 0.03356 -0.00007 0.03879 0.13483 0.03288 D8 0.00003 0.00010 0.00475 -0.01398 -0.00265 D9 0.03931 0.00123 -0.00678 -0.00619 -0.01902 D10 -0.00198 0.00001 0.00361 -0.00262 0.00023 D11 0.10871 0.00095 0.00123 0.13176 -0.00218 D12 0.02436 -0.00013 -0.00057 -0.00767 -0.00190 D13 -0.01365 0.00083 0.00073 0.03002 -0.00139 B11 B12 B13 B14 B15 B11 0.40846 B12 0.00561 0.38885 B13 0.06330 0.00709 0.59527 B14 0.00013 0.00116 0.00465 0.39579 B15 0.00174 -0.00026 0.00412 0.00312 0.40128 A1 -0.00005 0.00031 -0.00055 -0.00033 -0.00013 A2 -0.00011 0.00003 -0.00148 0.00000 -0.00014 A3 0.00043 0.00003 -0.00241 -0.00007 -0.00018 A4 0.00005 0.00026 -0.00330 -0.00024 0.00030 A5 -0.04606 -0.00079 0.02916 -0.00156 0.00168 A6 -0.00007 -0.00004 -0.00098 -0.00023 0.00031 A7 0.06181 0.00321 -0.00092 0.00310 -0.00177 A8 -0.15551 -0.00468 0.08266 -0.00197 -0.00003 A9 -0.03561 -0.00249 0.01171 0.00005 -0.00168 A10 -0.06474 -0.00152 0.10094 -0.00101 0.00060 A11 0.03727 -0.00051 -0.03997 0.00140 -0.00459 A12 0.07855 -0.02367 0.06048 0.00887 -0.00997 A13 0.00333 -0.00207 0.03897 0.00150 -0.02065 A14 -0.00392 0.00536 0.04114 -0.02109 0.00128 D1 0.00272 -0.00042 0.00785 -0.00017 -0.00022 D2 -0.00272 0.00037 0.00403 0.00006 0.00015 D3 0.00659 0.00093 -0.01380 -0.00007 -0.00052 D4 0.00448 -0.00152 -0.00295 0.00016 0.00077 D5 -0.00120 0.00000 0.00072 0.00001 0.00096 D6 0.05490 -0.00293 0.01734 0.00263 0.00085 D7 -0.13351 0.00419 0.03420 -0.00339 -0.00192 D8 0.03506 0.00452 -0.00182 -0.00066 0.00170 D9 -0.00417 -0.00511 0.02526 0.00119 -0.00767 D10 0.00474 -0.00628 -0.01093 0.00127 -0.00235 D11 -0.00382 0.00689 0.08310 -0.00073 -0.00767 D12 -0.02224 -0.00007 0.00342 0.00592 0.00513 D13 0.01442 -0.00080 -0.01411 -0.00673 -0.01295 A1 A2 A3 A4 A5 A1 0.27023 A2 0.00085 0.26787 A3 0.00579 0.08294 0.26017 A4 0.12062 0.00131 -0.00009 0.26984 A5 -0.17408 0.17346 -0.05867 0.12898 3.09426 A6 -0.00388 -0.01931 0.00673 0.01783 -0.27686 A7 0.00003 0.00146 -0.00514 0.00006 0.00940 A8 -0.00011 0.00721 0.04065 0.02050 -0.22253 A9 0.00036 -0.00178 0.00443 -0.00013 -0.02149 A10 0.00040 0.01133 -0.00709 0.02538 -0.25636 A11 -0.00024 -0.00052 0.00084 0.00011 -0.00408 A12 -0.00238 -0.00077 -0.00240 -0.00093 -0.08871 A13 0.00151 0.00014 0.00020 0.00000 0.00447 A14 -0.00074 0.00003 0.00032 -0.00083 -0.00419 D1 -0.00307 -0.05587 -0.01304 -0.01247 -0.00752 D2 0.00084 0.05455 0.01227 0.00116 0.00282 D3 0.01345 -0.00046 -0.00124 -0.00677 -0.00252 D4 -0.01069 0.06013 -0.02741 0.01787 0.11549 D5 0.00044 0.00117 0.00334 -0.00091 0.05279 D6 0.00020 -0.00154 0.00284 0.00025 0.00001 D7 0.00218 0.00688 0.04557 0.02936 -0.11394 D8 0.00010 0.00018 0.00026 -0.00011 -0.00126 D9 0.00204 0.00425 -0.00192 0.00855 0.09270 D10 -0.00011 0.00060 -0.00020 0.00090 -0.00182 D11 0.00070 0.00052 0.00005 0.00789 -0.04895 D12 0.00093 0.00036 0.00049 0.00306 0.01896 D13 0.00053 -0.00047 -0.00086 -0.00019 0.01638 A6 A7 A8 A9 A10 A6 0.29790 A7 0.00019 5.07637 A8 0.00060 -5.09029 6.28590 A9 -0.00156 -0.04845 0.01453 0.21702 A10 -0.00190 -0.06635 0.76124 0.01619 1.11991 A11 0.00033 -0.00772 0.00583 -0.01025 -0.01161 A12 -0.00316 0.05890 -0.00262 -0.00138 0.12444 A13 0.00039 0.00773 -0.01727 0.00039 -0.01975 A14 -0.00064 -0.00346 -0.01416 -0.00042 -0.01612 D1 0.00285 -0.00632 0.00338 0.00385 -0.03124 D2 -0.00144 0.00680 -0.05933 -0.00467 -0.00064 D3 -0.00264 -0.00447 0.14790 0.00327 0.17144 D4 -0.01404 -0.00296 -0.04111 -0.02684 -0.11024 D5 -0.02446 0.00040 -0.01191 0.00033 -0.00805 D6 -0.00106 -0.16487 0.17367 0.08783 -0.10972 D7 0.00017 0.17412 0.21268 -0.07534 0.42588 D8 0.00016 -0.11650 0.13153 -0.00724 -0.04848 D9 0.00259 0.15548 -0.19491 0.06173 -0.04017 D10 -0.00022 -0.01451 0.02257 -0.01484 0.00797 D11 0.00039 -0.01023 0.34930 -0.01703 0.37339 D12 0.00070 0.00097 -0.05557 0.00077 -0.09624 D13 0.00061 -0.00402 0.14917 0.00576 0.12777 A11 A12 A13 A14 D1 A11 0.29695 A12 0.14235 0.49187 A13 0.00503 0.01802 0.26696 A14 -0.02081 -0.01928 0.10900 0.26753 D1 -0.00037 -0.00600 0.00055 0.00154 0.10630 D2 -0.00010 -0.00104 -0.00006 -0.00034 -0.06892 D3 -0.00074 -0.00512 0.00136 -0.00055 -0.00757 D4 -0.00044 0.01698 -0.00202 -0.00004 -0.07210 D5 0.00031 -0.00286 -0.00004 -0.00082 0.01835 D6 -0.00778 0.04342 0.00864 0.00166 0.00093 D7 0.00656 -0.10935 -0.01102 -0.01810 0.04693 D8 0.01760 -0.00114 0.00044 0.00133 0.00147 D9 -0.02642 -0.03890 0.01240 -0.01548 0.01455 D10 0.02730 0.03307 -0.00366 0.00461 -0.00013 D11 -0.02721 0.04547 0.00232 -0.02172 -0.00498 D12 0.00627 -0.05945 -0.01729 -0.03146 -0.00033 D13 0.01012 0.02176 0.03415 0.01219 0.00034 D2 D3 D4 D5 D6 D2 0.06814 D3 0.00112 0.18105 D4 0.04081 -0.18006 0.44761 D5 -0.00458 0.03744 -0.06672 0.09731 D6 -0.00087 0.00114 -0.00153 0.00030 0.77342 D7 -0.05881 0.18573 -0.34564 -0.00789 -0.78002 D8 -0.00133 -0.00030 -0.00082 -0.00067 0.20734 D9 0.00305 0.09251 -0.11345 -0.00182 0.22751 D10 0.00022 -0.00040 0.00034 -0.00158 -0.00045 D11 -0.00504 0.09872 -0.08221 -0.00490 0.00230 D12 -0.00046 0.00307 -0.00127 -0.00039 -0.00527 D13 0.00153 0.00179 -0.00479 -0.00004 0.00024 D7 D8 D9 D10 D11 D7 1.41622 D8 -0.20520 0.25556 D9 0.01347 -0.13466 0.54843 D10 0.00659 0.00341 -0.00249 0.10063 D11 0.25362 0.00726 0.23562 -0.07415 0.51879 D12 -0.01258 -0.00232 0.03003 -0.02389 0.00088 D13 0.08308 0.00030 0.07772 -0.03010 0.18880 D12 D13 D12 0.11691 D13 -0.01858 0.13518 ANGLE THETA= 138.00022 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 78 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.57224 0.00010 0.00000 0.00015 0.00015 4.57240 B2 2.03077 -0.00003 0.00000 -0.00005 -0.00005 2.03072 B3 2.03711 0.00002 0.00000 0.00001 0.00001 2.03713 B4 2.03825 -0.00002 0.00000 -0.00004 -0.00004 2.03821 B5 2.02516 0.00004 0.00000 0.00005 0.00005 2.02521 B6 2.55129 0.00019 0.00000 0.00022 0.00022 2.55151 B7 2.03295 -0.00003 0.00000 -0.00005 -0.00005 2.03290 B8 4.50920 -0.00015 0.00000 -0.00027 -0.00027 4.50893 B9 3.55422 -0.00008 0.00000 -0.00001 -0.00001 3.55421 B10 2.03711 0.00002 0.00000 0.00002 0.00002 2.03713 B11 2.71166 -0.00004 0.00000 -0.00008 -0.00008 2.71157 B12 2.03295 -0.00004 0.00000 -0.00005 -0.00005 2.03290 B13 2.55129 0.00023 0.00000 0.00023 0.00023 2.55152 B14 2.03077 -0.00003 0.00000 -0.00006 -0.00006 2.03072 B15 2.02517 0.00003 0.00000 0.00004 0.00004 2.02521 A1 2.63558 -0.00013 0.00000 -0.00018 -0.00018 2.63540 A2 1.62738 -0.00006 0.00000 -0.00007 -0.00007 1.62731 A3 2.53172 -0.00004 0.00000 -0.00003 -0.00003 2.53169 A4 1.63273 -0.00007 0.00000 -0.00009 -0.00009 1.63265 A5 0.53574 -0.00013 0.00000 -0.00005 -0.00005 0.53569 A6 2.07732 -0.00002 0.00000 -0.00004 -0.00004 2.07728 A7 2.27000 -0.00004 0.00000 -0.00001 -0.00001 2.26999 A8 1.81694 0.00014 0.00000 0.00000 0.00000 1.81694 A9 1.77834 -0.00014 0.00000 -0.00017 -0.00017 1.77816 A10 1.81694 0.00004 0.00000 0.00000 0.00000 1.81693 A11 2.04970 0.00002 0.00000 0.00005 0.00005 2.04975 A12 2.10484 0.00009 0.00000 0.00002 0.00002 2.10487 A13 2.10985 -0.00008 0.00000 -0.00010 -0.00010 2.10975 A14 2.11222 -0.00011 0.00000 -0.00015 -0.00015 2.11207 D1 2.78019 0.00003 0.00000 -0.00011 -0.00011 2.78008 D2 0.38599 -0.00019 0.00000 -0.00062 -0.00062 0.38537 D3 -0.19158 0.00008 0.00000 0.00024 0.00024 -0.19135 D4 2.51548 0.00011 0.00000 0.00022 0.00022 2.51570 D5 2.79437 0.00006 0.00000 0.00013 0.00013 2.79450 D6 1.20104 0.00003 0.00000 0.00006 0.00006 1.20110 D7 1.22910 0.00005 0.00000 0.00004 0.00004 1.22914 D8 1.15701 -0.00002 0.00000 -0.00003 -0.00003 1.15697 D9 -0.95427 -0.00006 0.00000 -0.00005 -0.00005 -0.95432 D10 -1.57062 -0.00005 0.00000 -0.00007 -0.00007 -1.57069 D11 1.22911 0.00005 0.00000 0.00004 0.00004 1.22915 D12 -2.99334 -0.00012 0.00000 -0.00021 -0.00021 -2.99355 D13 0.51241 -0.00003 0.00000 -0.00004 -0.00004 0.51237 Item Value Threshold Pt 9 Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.000619 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in energy=-6.437947D-08 Optimization completed. -- Optimized point # 9 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4196 -DE/DX = 0.017 ! ! B2 1.0746 -DE/DX = 0.0002 ! ! B3 1.078 -DE/DX = -0.0001 ! ! B4 1.0786 -DE/DX = -0.0003 ! ! B5 1.0717 -DE/DX = -0.0002 ! ! B6 1.3502 -DE/DX = -0.0247 ! ! B7 1.0758 -DE/DX = 0.0 ! ! B8 2.386 -DE/DX = -0.0003 ! ! B9 1.8808 -DE/DX = 0.0 ! ! B10 1.078 -DE/DX = -0.0001 ! ! B11 1.4349 -DE/DX = 0.0129 ! ! B12 1.0758 -DE/DX = 0.0 ! ! B13 1.3502 -DE/DX = -0.0079 ! ! B14 1.0746 -DE/DX = 0.0002 ! ! B15 1.0717 -DE/DX = -0.0002 ! ! A1 150.9976 -DE/DX = -0.0004 ! ! A2 93.2381 -DE/DX = 0.0003 ! ! A3 145.0549 -DE/DX = 0.0004 ! ! A4 93.5437 -DE/DX = -0.0006 ! ! A5 30.693 -DE/DX = -0.0188 ! ! A6 119.0193 -DE/DX = -0.0003 ! ! A7 130.0611 -DE/DX = -0.001 ! ! A8 104.103 -DE/DX = 0.1195 ! ! A9 101.8812 -DE/DX = 0.0008 ! ! A10 104.1025 -DE/DX = 0.1186 ! ! A11 117.4419 -DE/DX = 0.0005 ! ! A12 120.6 -DE/DX = 0.0323 ! ! A13 120.8799 -DE/DX = -0.0006 ! ! A14 121.0127 -DE/DX = -0.0001 ! ! D1 159.2867 -DE/DX = -0.0008 ! ! D2 22.08 -DE/DX = 0.0 ! ! D3 -10.9634 -DE/DX = -0.0022 ! ! D4 144.1388 -DE/DX = 0.0022 ! ! D5 160.113 -DE/DX = 0.0006 ! ! D6 68.818 -DE/DX = 0.0006 ! ! D7 70.4245 -DE/DX = 0.0544 ! ! D8 66.2897 -DE/DX = 0.0003 ! ! D9 -54.6783 -DE/DX = -0.0088 ! ! D10 -89.9939 -DE/DX = -0.0005 ! ! D11 70.4249 -DE/DX = 0.0546 ! ! D12 -171.5177 -DE/DX = -0.0014 ! ! D13 29.3564 -DE/DX = -0.0019 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 3.87952 NET REACTION COORDINATE UP TO THIS POINT = 0.89539 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.421191( 1) 3 3 H 2 1.074412( 2) 1 151.132( 16) 4 4 H 1 1.078452( 3) 2 93.132( 17) 3 159.948( 30) 0 5 5 H 1 1.078820( 4) 2 144.635( 18) 3 24.129( 31) 0 6 6 H 2 1.071591( 5) 1 93.460( 19) 4 -12.010( 32) 0 7 7 C 2 1.347145( 6) 1 30.770( 20) 4 143.729( 33) 0 8 8 H 7 1.075645( 7) 2 119.087( 21) 1 160.229( 34) 0 9 9 H 1 2.377635( 8) 7 130.348( 22) 2 69.007( 35) 0 10 10 C 1 1.865983( 9) 7 104.338( 23) 2 70.653( 36) 0 11 11 H 10 1.078472( 10) 1 102.370( 24) 7 66.262( 37) 0 12 12 C 10 1.439408( 11) 1 104.336( 25) 7 -54.672( 38) 0 13 13 H 12 1.075632( 12) 10 117.391( 26) 1 -89.902( 39) 0 14 14 C 12 1.347147( 13) 10 120.623( 27) 1 70.653( 40) 0 15 15 H 14 1.074405( 14) 12 121.021( 28) 10 -170.954( 41) 0 16 16 H 14 1.071575( 15) 12 121.157( 29) 10 28.636( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.421191 3 1 0 0.518724 0.000000 3.362088 4 1 0 -1.011564 -0.369223 -0.058922 5 1 0 0.569851 -0.255251 -0.879755 6 1 0 -1.059118 -0.149643 2.485864 7 6 0 0.661755 -0.192499 1.263684 8 1 0 1.737239 -0.174209 1.266930 9 1 0 -0.782424 1.989497 -1.040608 10 6 0 -0.240869 1.846546 -0.118921 11 1 0 0.772766 2.207539 -0.191930 12 6 0 -0.941066 2.193237 1.089972 13 1 0 -2.016156 2.173435 1.062160 14 6 0 -0.315828 2.147283 2.282352 15 1 0 -0.863343 2.263253 3.199481 16 1 0 0.741060 2.305804 2.360648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.421191 0.000000 3 H 3.401868 1.074412 0.000000 4 H 1.078452 2.703802 3.765821 0.000000 5 H 1.078820 3.359484 4.249824 1.785393 0.000000 6 H 2.706223 1.071591 1.811008 2.554684 3.740599 7 C 1.439400 1.347145 2.112064 2.140213 2.146326 8 H 2.157188 2.093004 2.429982 3.058077 2.444918 9 H 2.377635 4.068702 5.003480 2.565106 2.625531 10 C 1.865983 3.149591 4.012996 2.346743 2.377748 11 H 2.346749 3.506964 4.191516 3.137072 2.565075 12 C 2.623725 2.732771 3.479049 2.809115 3.486803 13 H 3.149109 3.261238 4.054517 2.954850 4.044377 14 C 3.149556 2.174821 2.544235 3.506909 4.068848 15 H 4.013023 2.544290 2.656853 4.191549 5.003706 16 H 3.382094 2.422719 2.523697 4.010209 4.133828 6 7 8 9 10 6 H 0.000000 7 C 2.111153 0.000000 8 H 3.050577 1.075645 0.000000 9 H 4.133822 3.486620 4.044139 0.000000 10 C 3.382190 2.623744 3.149119 1.078528 0.000000 11 H 4.010322 2.809149 2.954861 1.785052 1.078472 12 C 2.729750 2.879401 3.579027 2.146171 1.439408 13 H 2.887827 3.579032 4.431855 2.444905 2.157187 14 C 2.422760 2.732753 3.261210 3.359267 2.421193 15 H 2.523816 3.479074 4.054504 4.249687 3.401898 16 H 3.047219 2.729678 2.887742 3.740267 2.706172 11 12 13 14 15 11 H 0.000000 12 C 2.140257 0.000000 13 H 3.058103 1.075632 0.000000 14 C 2.703838 1.347147 2.093005 0.000000 15 H 3.765850 2.112100 2.430059 1.074405 0.000000 16 H 2.554666 2.111122 3.050547 1.071575 1.810956 16 16 H 0.000000 Interatomic angles: C1-C2-H3=151.1317 C2-C1-H4= 93.1319 C2-C1-H5=144.6348 H4-C1-H5=111.7093 C1-C2-H6= 93.46 H3-C2-H6=115.1081 C1-C2-C7= 30.7697 H3-C2-C7=121.0169 H6-C2-C7=121.1588 C2-C7-H8=119.0866 C2-C1-H9=115.955 H4-C1-H9= 87.3575 H5-C1-H9= 90.8535 C2-C1-C10= 93.654 H4-C1-C10=102.3708 H5-C1-C10=104.4983 H9-C1-C10= 26.0502 C1-C10-H11=102.3704 C1-C10-C12=104.3365 H11-C10-C12=115.6859 C10-C12-H13=117.3905 C10-C12-C14=120.6227 H13-C12-C14=119.0875 C12-C14-H15=121.0209 C12-C14-H16=121.157 H15-C14-H16=115.1049 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899949 1.218406 0.245995 2 6 0 -1.053504 -1.197797 0.269548 3 1 0 -1.313361 -2.128696 -0.199771 4 1 0 -0.845647 1.284478 1.321051 5 1 0 -1.298990 2.121091 -0.189641 6 1 0 -0.786598 -1.269472 1.304889 7 6 0 -1.412643 -0.020410 -0.277791 8 1 0 -1.811063 -0.008082 -1.276851 9 1 0 1.299033 2.120862 0.189423 10 6 0 0.900018 1.218386 -0.245948 11 1 0 0.845710 1.284518 -1.321020 12 6 0 1.412645 -0.020477 0.277816 13 1 0 1.811080 -0.008189 1.276857 14 6 0 1.053439 -1.197826 -0.269563 15 1 0 1.313303 -2.128790 0.199611 16 1 0 0.786497 -1.269411 -1.304884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5833123 4.0242755 2.4651167 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7073482754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.630954993 A.U. after 13 cycles Convg = 0.4489D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 27 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.69D-15 Conv= 1.00D-12. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 59.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006992269 0.030037653 -0.006419044 2 6 0.006937264 -0.030496260 0.000077463 3 1 0.000294981 -0.001040840 0.000244235 4 1 0.000289689 -0.000229168 -0.000152817 5 1 -0.000329274 0.000204847 0.000108464 6 1 0.000175334 0.001087649 -0.000310141 7 6 0.000801052 0.001013615 0.006264183 8 1 0.000152972 -0.000343550 0.000189176 9 1 0.000199474 -0.000174346 -0.000030130 10 6 0.007257516 -0.030601266 -0.002248713 11 1 -0.000290870 0.000200516 -0.000167521 12 6 -0.000984590 -0.000225006 0.006312213 13 1 -0.000167724 0.000365307 0.000139888 14 6 -0.006878391 0.030259367 -0.003932588 15 1 -0.000310583 0.001056536 0.000103897 16 1 -0.000154579 -0.001115055 -0.000178565 ------------------------------------------------------------------- Cartesian Forces: Max 0.030601266 RMS 0.009163813 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.017877( 1) 3 H 2 0.000356( 2) 1 -0.000285( 16) 4 H 1 -0.000185( 3) 2 0.000333( 17) 3 -0.000959( 30) 0 5 H 1 -0.000311( 4) 2 0.000511( 18) 3 -0.000062( 31) 0 6 H 2 -0.000344( 5) 1 -0.000587( 19) 4 -0.002127( 32) 0 7 C 2 -0.025684( 6) 1 -0.020545( 20) 4 0.002446( 33) 0 8 H 7 0.000148( 7) 2 -0.000256( 21) 1 0.000664( 34) 0 9 H 1 -0.000198( 8) 7 0.000235( 22) 2 0.000583( 35) 0 10 C 1 0.000137( 9) 7 0.125188( 23) 2 0.057253( 36) 0 11 H 10 -0.000195( 10) 1 0.000602( 24) 7 0.000331( 37) 0 12 C 10 0.013494( 11) 1 0.125398( 25) 7 -0.009581( 38) 0 13 H 12 0.000157( 12) 10 0.000492( 26) 1 -0.000565( 39) 0 14 C 12 -0.007985( 13) 10 0.034378( 27) 1 0.057632( 40) 0 15 H 14 0.000361( 14) 12 -0.000650( 28) 10 -0.001732( 41) 0 16 H 14 -0.000330( 15) 12 -0.000049( 29) 10 -0.001890( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.125397849 RMS 0.031220717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 10 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.35630 B2 0.00174 0.39626 B3 0.00005 -0.00004 0.38477 B4 0.00734 0.00019 0.00316 0.38533 B5 0.00022 0.00313 0.00057 -0.00008 0.40148 B6 -0.18017 0.00163 0.00663 -0.00861 0.00556 B7 0.00006 0.00117 -0.00036 0.00109 -0.00025 B8 -0.00133 0.00005 0.00047 0.00068 0.00010 B9 0.04054 0.00035 0.00237 0.00166 -0.00164 B10 -0.00092 -0.00001 -0.00053 0.00071 0.00000 B11 -0.05552 -0.00014 -0.00070 -0.00059 0.00216 B12 -0.00029 -0.00009 0.00039 -0.00002 0.00025 B13 0.02324 -0.00066 0.00114 -0.00008 0.00045 B14 0.00002 0.00051 -0.00001 0.00001 0.00066 B15 0.00231 0.00066 0.00000 -0.00003 -0.00032 A1 0.01232 0.00029 0.00066 0.00134 -0.02144 A2 0.00836 -0.00068 -0.00196 -0.01913 0.00188 A3 0.08115 0.00220 -0.01399 0.00319 -0.00012 A4 0.00111 -0.02245 0.00146 -0.00059 -0.00258 A5 0.56625 -0.03417 0.02934 -0.01391 0.02983 A6 -0.00427 -0.00181 -0.00423 0.00127 0.00524 A7 0.00191 -0.00013 0.00239 0.00128 -0.00057 A8 0.01926 -0.00021 -0.00765 -0.00661 0.00100 A9 -0.01177 0.00008 0.00113 0.00011 -0.00004 A10 -0.07191 0.00101 -0.00508 0.00172 -0.00270 A11 0.00027 0.00022 0.00057 -0.00026 0.00008 A12 -0.04679 0.00110 -0.00079 0.00021 0.00231 A13 -0.00074 -0.00036 0.00003 -0.00002 -0.00016 A14 -0.00125 -0.00022 -0.00019 0.00007 0.00039 D1 -0.00479 0.00361 0.00825 0.00538 0.00028 D2 -0.01038 -0.00036 -0.00928 -0.00537 0.00066 D3 0.01856 -0.00193 -0.00208 -0.00012 -0.01492 D4 0.00476 -0.00170 0.00451 0.00459 0.01616 D5 0.00005 -0.00080 0.00099 -0.00022 0.00088 D6 -0.00308 -0.00003 -0.00017 -0.00050 -0.00005 D7 0.02733 0.00105 0.00211 -0.00611 -0.01285 D8 -0.00109 0.00001 0.00064 -0.00017 -0.00014 D9 -0.01176 -0.00092 -0.00280 0.00071 -0.00667 D10 0.00160 0.00006 -0.00064 0.00006 -0.00101 D11 -0.06733 -0.00083 -0.00224 -0.00063 -0.00020 D12 -0.00187 -0.00014 -0.00015 -0.00013 -0.00012 D13 0.00401 -0.00011 0.00022 0.00005 -0.00037 B6 B7 B8 B9 B10 B6 0.68859 B7 0.01294 0.38918 B8 0.00298 0.00020 0.18689 B9 -0.04275 -0.00013 -0.08436 0.21643 B10 0.00205 0.00039 -0.00070 0.00527 0.38472 B11 0.06689 -0.00034 -0.00970 0.04979 0.00443 B12 0.00014 -0.00005 0.00079 -0.00024 -0.00036 B13 -0.05192 -0.00002 0.00196 -0.00858 0.00199 B14 -0.00084 -0.00009 -0.00047 0.00112 -0.00004 B15 -0.00139 0.00025 0.00034 -0.00198 0.00057 A1 0.02393 -0.00204 0.00002 -0.00025 0.00006 A2 0.02339 0.00477 -0.00065 0.00098 0.00056 A3 -0.09025 -0.00152 0.00064 -0.01334 -0.00004 A4 0.03433 0.00497 0.00012 0.00789 -0.00012 A5 -0.18506 0.05369 -0.00470 0.01576 0.00040 A6 0.01020 0.00297 0.00025 -0.00107 -0.00030 A7 -0.01002 -0.00085 0.74165 -0.20594 0.01856 A8 0.04537 0.00103 -0.73672 0.52433 -0.02496 A9 0.01557 0.00100 0.00203 0.02957 -0.01051 A10 0.11269 -0.00068 -0.00097 0.35163 -0.00989 A11 0.00030 0.00004 -0.00010 -0.00049 0.00437 A12 0.04444 0.00006 -0.00499 0.06649 -0.00390 A13 0.00399 0.00029 0.00023 -0.00127 0.00030 A14 0.00078 0.00004 0.00009 -0.00124 0.00193 D1 0.00405 0.00012 0.00120 -0.01897 -0.00008 D2 0.01607 -0.00034 -0.00140 0.01479 0.00000 D3 -0.04028 -0.00223 0.00122 0.03321 0.00030 D4 0.02617 0.00424 0.00103 -0.05576 -0.00140 D5 0.00496 0.00562 -0.00030 -0.00156 0.00076 D6 0.00451 0.00059 -0.04345 0.01780 -0.03452 D7 0.02123 -0.00010 0.03966 0.13364 0.03280 D8 0.00000 0.00009 0.00513 -0.01468 -0.00273 D9 0.03397 0.00119 -0.00727 -0.00647 -0.01873 D10 -0.00208 0.00002 0.00330 -0.00225 0.00028 D11 0.09737 0.00094 0.00109 0.13199 -0.00206 D12 0.02274 -0.00011 -0.00050 -0.00710 -0.00190 D13 -0.01322 0.00082 0.00069 0.02955 -0.00142 B11 B12 B13 B14 B15 B11 0.40140 B12 0.00555 0.38921 B13 0.05963 0.00712 0.60616 B14 0.00002 0.00117 0.00473 0.39628 B15 0.00164 -0.00025 0.00419 0.00313 0.40151 A1 -0.00008 0.00031 -0.00105 -0.00033 -0.00014 A2 -0.00005 0.00001 -0.00151 0.00000 -0.00014 A3 0.00027 0.00001 -0.00235 -0.00008 -0.00019 A4 0.00012 0.00027 -0.00327 -0.00024 0.00027 A5 -0.04298 -0.00080 0.02643 -0.00144 0.00159 A6 -0.00010 -0.00004 -0.00093 -0.00023 0.00030 A7 0.06148 0.00319 0.00001 0.00317 -0.00171 A8 -0.14375 -0.00468 0.07401 -0.00220 -0.00116 A9 -0.03475 -0.00249 0.01094 0.00007 -0.00167 A10 -0.05822 -0.00150 0.08922 -0.00138 -0.00027 A11 0.03712 -0.00070 -0.04016 0.00141 -0.00462 A12 0.07725 -0.02371 0.05600 0.00866 -0.01028 A13 0.00376 -0.00208 0.03894 0.00140 -0.02082 A14 -0.00373 0.00536 0.04091 -0.02129 0.00117 D1 0.00239 -0.00042 0.00721 -0.00016 -0.00023 D2 -0.00240 0.00038 0.00378 0.00005 0.00015 D3 0.00628 0.00092 -0.01316 -0.00007 -0.00051 D4 0.00430 -0.00150 -0.00220 0.00015 0.00079 D5 -0.00120 -0.00001 0.00078 0.00001 0.00096 D6 0.05465 -0.00288 0.01704 0.00261 0.00082 D7 -0.12655 0.00410 0.02955 -0.00340 -0.00235 D8 0.03506 0.00449 -0.00182 -0.00067 0.00171 D9 -0.00263 -0.00509 0.02404 0.00136 -0.00806 D10 0.00495 -0.00626 -0.01087 0.00130 -0.00237 D11 0.00013 0.00680 0.07615 -0.00079 -0.00872 D12 -0.02063 -0.00009 0.00300 0.00566 0.00471 D13 0.01426 -0.00081 -0.01335 -0.00632 -0.01294 A1 A2 A3 A4 A5 A1 0.27038 A2 0.00089 0.26786 A3 0.00583 0.08039 0.26025 A4 0.12104 0.00128 -0.00014 0.27006 A5 -0.17377 0.17364 -0.05968 0.12966 3.03440 A6 -0.00390 -0.01939 0.00677 0.01785 -0.27591 A7 -0.00003 0.00131 -0.00545 0.00003 0.00817 A8 0.00252 0.00801 0.04254 0.02125 -0.20833 A9 0.00039 -0.00199 0.00457 -0.00014 -0.02048 A10 0.00181 0.01124 -0.00808 0.02618 -0.24800 A11 -0.00020 -0.00053 0.00083 0.00012 -0.00397 A12 -0.00190 -0.00076 -0.00245 -0.00084 -0.08219 A13 0.00145 0.00013 0.00016 -0.00002 0.00380 A14 -0.00077 0.00003 0.00030 -0.00086 -0.00362 D1 -0.00233 -0.05761 -0.01283 -0.01046 -0.00974 D2 0.00087 0.05629 0.01202 0.00115 0.00326 D3 0.01181 -0.00058 -0.00131 -0.00709 -0.00394 D4 -0.00977 0.06213 -0.02792 0.01617 0.11824 D5 -0.00021 0.00112 0.00320 -0.00063 0.05183 D6 0.00018 -0.00153 0.00280 0.00024 0.00027 D7 0.00252 0.00579 0.04799 0.02992 -0.11813 D8 0.00009 0.00025 0.00027 -0.00012 -0.00118 D9 0.00097 0.00423 -0.00212 0.00872 0.08134 D10 -0.00013 0.00056 -0.00024 0.00086 -0.00186 D11 0.00107 0.00058 -0.00006 0.00823 -0.05014 D12 0.00095 0.00036 0.00040 0.00303 0.01798 D13 0.00045 -0.00049 -0.00089 -0.00018 0.01483 A6 A7 A8 A9 A10 A6 0.29776 A7 0.00029 5.00247 A8 0.00020 -5.01987 6.24146 A9 -0.00158 -0.04990 0.01749 0.21954 A10 -0.00210 -0.06947 0.79356 0.01870 1.14665 A11 0.00032 -0.00790 0.00607 -0.01051 -0.01160 A12 -0.00315 0.05885 0.00968 -0.00057 0.12430 A13 0.00037 0.00769 -0.01596 0.00042 -0.01711 A14 -0.00062 -0.00343 -0.01153 -0.00032 -0.01393 D1 0.00275 -0.00655 0.00790 0.00394 -0.03048 D2 -0.00132 0.00689 -0.05938 -0.00468 0.00065 D3 -0.00231 -0.00438 0.14496 0.00306 0.16723 D4 -0.01405 -0.00287 -0.04394 -0.02762 -0.10871 D5 -0.02408 0.00042 -0.01242 0.00036 -0.00831 D6 -0.00110 -0.16512 0.17484 0.08935 -0.11044 D7 -0.00004 0.17328 0.22441 -0.07516 0.44053 D8 0.00017 -0.11746 0.13244 -0.00746 -0.04992 D9 0.00245 0.15690 -0.19856 0.06265 -0.04268 D10 -0.00020 -0.01371 0.02207 -0.01398 0.00862 D11 0.00021 -0.01049 0.36283 -0.01552 0.38450 D12 0.00068 0.00055 -0.05200 0.00099 -0.08881 D13 0.00060 -0.00398 0.14577 0.00557 0.12533 A11 A12 A13 A14 D1 A11 0.29673 A12 0.14262 0.48324 A13 0.00491 0.01934 0.26739 A14 -0.02065 -0.01917 0.11025 0.26799 D1 -0.00042 -0.00579 0.00055 0.00155 0.10789 D2 -0.00005 -0.00089 -0.00002 -0.00031 -0.07124 D3 -0.00071 -0.00423 0.00124 -0.00044 -0.00747 D4 -0.00046 0.01537 -0.00193 -0.00022 -0.07205 D5 0.00031 -0.00290 -0.00002 -0.00079 0.01827 D6 -0.00777 0.04332 0.00854 0.00163 0.00087 D7 0.00667 -0.09822 -0.01067 -0.01622 0.04892 D8 0.01756 -0.00109 0.00045 0.00133 0.00145 D9 -0.02627 -0.02816 0.01130 -0.01371 0.01337 D10 0.02715 0.03292 -0.00348 0.00443 -0.00014 D11 -0.02663 0.05443 0.00247 -0.01868 -0.00482 D12 0.00636 -0.05550 -0.01686 -0.02941 -0.00029 D13 0.01015 0.02296 0.03225 0.01185 0.00019 D2 D3 D4 D5 D6 D2 0.07050 D3 0.00107 0.17996 D4 0.04132 -0.17883 0.44679 D5 -0.00421 0.03828 -0.06664 0.09712 D6 -0.00081 0.00107 -0.00141 0.00033 0.75989 D7 -0.05983 0.18003 -0.34461 -0.00793 -0.76633 D8 -0.00130 -0.00032 -0.00077 -0.00063 0.20549 D9 0.00295 0.08785 -0.10728 -0.00172 0.22507 D10 0.00024 -0.00044 0.00042 -0.00155 -0.00065 D11 -0.00470 0.09451 -0.07915 -0.00495 0.00214 D12 -0.00035 0.00271 -0.00110 -0.00040 -0.00532 D13 0.00150 0.00149 -0.00416 0.00001 0.00011 D7 D8 D9 D10 D11 D7 1.39900 D8 -0.20336 0.25460 D9 0.00098 -0.13409 0.52126 D10 0.00680 0.00341 -0.00265 0.10075 D11 0.25322 0.00733 0.22061 -0.07553 0.51181 D12 -0.01178 -0.00233 0.02788 -0.02454 0.00313 D13 0.07959 0.00022 0.07386 -0.03094 0.18492 D12 D13 D12 0.11524 D13 -0.01779 0.13380 ANGLE THETA= 137.93618 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 84 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.57539 0.00007 0.00000 0.00005 0.00005 4.57544 B2 2.03034 0.00013 0.00000 0.00016 0.00016 2.03051 B3 2.03798 -0.00005 0.00000 -0.00008 -0.00008 2.03790 B4 2.03867 0.00006 0.00000 0.00008 0.00008 2.03875 B5 2.02501 -0.00007 0.00000 -0.00010 -0.00010 2.02492 B6 2.54574 0.00006 0.00000 0.00010 0.00010 2.54583 B7 2.03267 0.00011 0.00000 0.00014 0.00014 2.03281 B8 4.49308 0.00016 0.00000 0.00015 0.00015 4.49323 B9 3.52620 -0.00007 0.00000 0.00001 0.00001 3.52620 B10 2.03802 -0.00008 0.00000 -0.00010 -0.00010 2.03791 B11 2.72009 -0.00008 0.00000 -0.00009 -0.00009 2.71999 B12 2.03265 0.00012 0.00000 0.00015 0.00015 2.03281 B13 2.54574 0.00010 0.00000 0.00010 0.00010 2.54584 B14 2.03033 0.00013 0.00000 0.00017 0.00017 2.03050 B15 2.02498 -0.00006 0.00000 -0.00007 -0.00007 2.02491 A1 2.63775 -0.00005 0.00000 -0.00007 -0.00007 2.63767 A2 1.62546 -0.00001 0.00000 0.00000 0.00000 1.62546 A3 2.52435 0.00002 0.00000 0.00004 0.00004 2.52439 A4 1.63118 0.00001 0.00000 0.00001 0.00001 1.63120 A5 0.53703 -0.00013 0.00000 -0.00004 -0.00004 0.53700 A6 2.07845 0.00001 0.00000 -0.00001 -0.00001 2.07845 A7 2.27501 0.00031 0.00000 0.00009 0.00009 2.27510 A8 1.82104 -0.00002 0.00000 -0.00001 -0.00001 1.82103 A9 1.78670 -0.00010 0.00000 -0.00012 -0.00012 1.78658 A10 1.82101 0.00008 0.00000 0.00000 0.00000 1.82101 A11 2.04885 0.00000 0.00000 0.00001 0.00001 2.04886 A12 2.10526 0.00006 0.00000 0.00002 0.00002 2.10528 A13 2.11221 -0.00003 0.00000 -0.00004 -0.00004 2.11218 A14 2.11459 -0.00004 0.00000 -0.00006 -0.00006 2.11453 D1 2.79162 -0.00003 0.00000 -0.00022 -0.00022 2.79140 D2 0.42113 -0.00015 0.00000 -0.00055 -0.00055 0.42058 D3 -0.20962 0.00009 0.00000 0.00020 0.00020 -0.20942 D4 2.50854 0.00008 0.00000 0.00015 0.00015 2.50869 D5 2.79653 0.00005 0.00000 0.00010 0.00010 2.79662 D6 1.20439 0.00002 0.00000 0.00004 0.00004 1.20443 D7 1.23313 0.00007 0.00000 0.00003 0.00003 1.23316 D8 1.15649 0.00001 0.00000 0.00001 0.00001 1.15650 D9 -0.95421 -0.00007 0.00000 -0.00003 -0.00003 -0.95424 D10 -1.56909 -0.00003 0.00000 -0.00006 -0.00006 -1.56915 D11 1.23313 0.00009 0.00000 0.00004 0.00004 1.23316 D12 -2.98371 -0.00014 0.00000 -0.00022 -0.00022 -2.98393 D13 0.49980 0.00002 0.00000 0.00003 0.00003 0.49982 Item Value Threshold Pt 10 Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.000549 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in energy=-8.423529D-08 Optimization completed. -- Optimized point # 10 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4212 -DE/DX = 0.0179 ! ! B2 1.0745 -DE/DX = 0.0004 ! ! B3 1.0784 -DE/DX = -0.0002 ! ! B4 1.0789 -DE/DX = -0.0003 ! ! B5 1.0715 -DE/DX = -0.0003 ! ! B6 1.3472 -DE/DX = -0.0257 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.3777 -DE/DX = -0.0002 ! ! B9 1.866 -DE/DX = 0.0001 ! ! B10 1.0784 -DE/DX = -0.0002 ! ! B11 1.4394 -DE/DX = 0.0135 ! ! B12 1.0757 -DE/DX = 0.0002 ! ! B13 1.3472 -DE/DX = -0.008 ! ! B14 1.0745 -DE/DX = 0.0004 ! ! B15 1.0715 -DE/DX = -0.0003 ! ! A1 151.1274 -DE/DX = -0.0003 ! ! A2 93.1321 -DE/DX = 0.0003 ! ! A3 144.637 -DE/DX = 0.0005 ! ! A4 93.4608 -DE/DX = -0.0006 ! ! A5 30.7676 -DE/DX = -0.0205 ! ! A6 119.0863 -DE/DX = -0.0003 ! ! A7 130.3535 -DE/DX = 0.0002 ! ! A8 104.337 -DE/DX = 0.1252 ! ! A9 102.3633 -DE/DX = 0.0006 ! ! A10 104.3363 -DE/DX = 0.1254 ! ! A11 117.3912 -DE/DX = 0.0005 ! ! A12 120.6237 -DE/DX = 0.0344 ! ! A13 121.0188 -DE/DX = -0.0006 ! ! A14 121.1537 -DE/DX = 0.0 ! ! D1 159.9354 -DE/DX = -0.001 ! ! D2 24.0974 -DE/DX = -0.0001 ! ! D3 -11.9988 -DE/DX = -0.0021 ! ! D4 143.7372 -DE/DX = 0.0024 ! ! D5 160.2347 -DE/DX = 0.0007 ! ! D6 69.0088 -DE/DX = 0.0006 ! ! D7 70.6549 -DE/DX = 0.0573 ! ! D8 66.2626 -DE/DX = 0.0003 ! ! D9 -54.6739 -DE/DX = -0.0096 ! ! D10 -89.9057 -DE/DX = -0.0006 ! ! D11 70.6551 -DE/DX = 0.0576 ! ! D12 -170.9667 -DE/DX = -0.0017 ! ! D13 28.6377 -DE/DX = -0.0019 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 4.62519 NET REACTION COORDINATE UP TO THIS POINT = 0.99539 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.422797( 1) 3 3 H 2 1.074781( 2) 1 151.257( 16) 4 4 H 1 1.078650( 3) 2 93.030( 17) 3 160.565( 30) 0 5 5 H 1 1.079345( 4) 2 144.226( 18) 3 26.082( 31) 0 6 6 H 2 1.071132( 5) 1 93.384( 19) 4 -13.023( 32) 0 7 7 C 2 1.344184( 6) 1 30.841( 20) 4 143.342( 33) 0 8 8 H 7 1.076012( 7) 2 119.155( 21) 1 160.361( 34) 0 9 9 H 1 2.370012( 8) 7 130.667( 22) 2 69.201( 35) 0 10 10 C 1 1.851164( 9) 7 104.568( 23) 2 70.887( 36) 0 11 11 H 10 1.078591( 10) 1 102.841( 24) 7 66.240( 37) 0 12 12 C 10 1.443730( 11) 1 104.571( 25) 7 -54.672( 38) 0 13 13 H 12 1.076046( 12) 10 117.341( 26) 1 -89.819( 39) 0 14 14 C 12 1.344184( 13) 10 120.647( 27) 1 70.889( 40) 0 15 15 H 14 1.074798( 14) 12 121.158( 28) 10 -170.430( 41) 0 16 16 H 14 1.071178( 15) 12 121.296( 29) 10 27.925( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.422797 3 1 0 0.516835 0.000000 3.365154 4 1 0 -1.015767 -0.358405 -0.057010 5 1 0 0.566726 -0.277415 -0.875700 6 1 0 -1.062574 -0.119416 2.486031 7 6 0 0.658199 -0.204032 1.268684 8 1 0 1.734200 -0.206935 1.272309 9 1 0 -0.742317 1.989522 -1.052484 10 6 0 -0.203430 1.835413 -0.129166 11 1 0 0.814335 2.184798 -0.202941 12 6 0 -0.900441 2.209482 1.078560 13 1 0 -1.976059 2.210579 1.048232 14 6 0 -0.278930 2.166472 2.269654 15 1 0 -0.824778 2.294237 3.186668 16 1 0 0.781471 2.295635 2.348955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.422797 0.000000 3 H 3.404611 1.074781 0.000000 4 H 1.078650 2.703641 3.766766 0.000000 5 H 1.079345 3.358305 4.250210 1.783562 0.000000 6 H 2.706229 1.071132 1.811533 2.554675 3.739093 7 C 1.443750 1.344184 2.111113 2.140901 2.147588 8 H 2.160796 2.091386 2.429979 3.058161 2.445793 9 H 2.370012 4.072691 5.005915 2.564860 2.623709 10 C 1.851164 3.150022 4.012205 2.340499 2.369492 11 H 2.340442 3.511550 4.194419 3.136630 2.564450 12 C 2.618377 2.738536 3.481234 2.810136 3.486598 13 H 3.144878 3.268164 4.058239 2.956924 4.044426 14 C 3.150037 2.189716 2.554792 3.511595 4.071973 15 H 4.012310 2.554854 2.663702 4.194572 5.005248 16 H 3.376126 2.426126 2.524407 4.007825 4.130992 6 7 8 9 10 6 H 0.000000 7 C 2.109539 0.000000 8 H 3.050038 1.076012 0.000000 9 H 4.131740 3.487255 4.045024 0.000000 10 C 3.376203 2.618344 3.144793 1.080122 0.000000 11 H 4.007838 2.810084 2.956839 1.784102 1.078591 12 C 2.725992 2.879333 3.580216 2.148194 1.443730 13 H 2.886277 3.580260 4.434028 2.446221 2.160841 14 C 2.426150 2.738511 3.268096 3.358964 2.422734 15 H 2.524512 3.481269 4.058202 4.250889 3.404607 16 H 3.041671 2.725898 2.886124 3.739709 2.706090 11 12 13 14 15 11 H 0.000000 12 C 2.140867 0.000000 13 H 3.058169 1.076046 0.000000 14 C 2.703569 1.344184 2.091427 0.000000 15 H 3.766712 2.111167 2.430094 1.074798 0.000000 16 H 2.554514 2.109539 3.050097 1.071178 1.811574 16 16 H 0.000000 Interatomic angles: C1-C2-H3=151.2574 C2-C1-H4= 93.0297 C2-C1-H5=144.2256 H4-C1-H5=111.4797 C1-C2-H6= 93.3844 H3-C2-H6=115.1679 C1-C2-C7= 30.8406 H3-C2-C7=121.1541 H6-C2-C7=121.2999 C2-C7-H8=119.1552 C2-C1-H9=116.3647 H4-C1-H9= 87.7365 H5-C1-H9= 91.1413 C2-C1-C10= 94.0011 H4-C1-C10=102.8424 H5-C1-C10=104.8284 H9-C1-C10= 26.14 C1-C10-H11=102.8411 C1-C10-C12=104.571 H11-C10-C12=115.3944 C10-C12-H13=117.3406 C10-C12-C14=120.6467 H13-C12-C14=119.1563 C12-C14-H15=121.1581 C12-C14-H16=121.2961 H15-C14-H16=115.1668 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892113 1.219770 0.244883 2 6 0 -1.061262 -1.196973 0.271077 3 1 0 -1.317735 -2.128835 -0.199041 4 1 0 -0.845555 1.285322 1.320533 5 1 0 -1.297178 2.121313 -0.188855 6 1 0 -0.784329 -1.268561 1.303310 7 6 0 -1.412625 -0.021326 -0.277766 8 1 0 -1.812548 -0.007794 -1.276605 9 1 0 1.299181 2.120914 0.188986 10 6 0 0.893069 1.219005 -0.244945 11 1 0 0.846546 1.284563 -1.320536 12 6 0 1.412604 -0.022444 0.277782 13 1 0 1.812577 -0.009209 1.276643 14 6 0 1.060284 -1.197810 -0.271047 15 1 0 1.316063 -2.129930 0.198974 16 1 0 0.783234 -1.269108 -1.303318 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5818774 4.0222889 2.4637950 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6904264713 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.632830400 A.U. after 10 cycles Convg = 0.6521D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 27 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.84D-15 Conv= 1.00D-12. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 58.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006298164 0.031021341 -0.006782506 2 6 0.006775121 -0.031628464 0.000963872 3 1 0.000161809 -0.001257000 -0.000027361 4 1 0.000154850 -0.000153717 -0.000145422 5 1 -0.000413266 0.000339122 0.000246794 6 1 0.000003979 0.001034855 -0.000311039 7 6 0.001273977 0.001088851 0.005898704 8 1 -0.000125105 -0.000391129 0.000176091 9 1 0.000679072 -0.000378600 0.000784378 10 6 0.006134725 -0.031592994 -0.002754636 11 1 -0.000114215 0.000150884 -0.000177301 12 6 -0.001496594 -0.000269246 0.005954628 13 1 0.000149105 0.000412363 0.000123929 14 6 -0.006697726 0.031457732 -0.003567538 15 1 -0.000156265 0.001234666 -0.000217590 16 1 -0.000031306 -0.001068662 -0.000165001 ------------------------------------------------------------------- Cartesian Forces: Max 0.031628464 RMS 0.009430363 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.018603( 1) 3 H 2 0.000054( 2) 1 -0.000315( 16) 4 H 1 -0.000087( 3) 2 0.000306( 17) 3 -0.001081( 30) 0 5 H 1 -0.000504( 4) 2 0.000567( 18) 3 -0.000147( 31) 0 6 H 2 -0.000138( 5) 1 -0.000614( 19) 4 -0.002077( 32) 0 7 C 2 -0.026212( 6) 1 -0.022097( 20) 4 0.002758( 33) 0 8 H 7 -0.000123( 7) 2 -0.000216( 21) 1 0.000739( 34) 0 9 H 1 -0.000879( 8) 7 -0.002832( 22) 2 0.000740( 35) 0 10 C 1 0.000621( 9) 7 0.134248( 23) 2 0.059435( 36) 0 11 H 10 -0.000047( 10) 1 0.000387( 24) 7 0.000339( 37) 0 12 C 10 0.013986( 11) 1 0.131182( 25) 7 -0.010474( 38) 0 13 H 12 -0.000152( 12) 10 0.000477( 26) 1 -0.000650( 39) 0 14 C 12 -0.007696( 13) 10 0.036202( 27) 1 0.060136( 40) 0 15 H 14 0.000040( 14) 12 -0.000773( 28) 10 -0.002093( 41) 0 16 H 14 -0.000172( 15) 12 -0.000088( 29) 10 -0.001846( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.134247560 RMS 0.032953908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 11 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.35094 B2 0.00162 0.39533 B3 0.00015 -0.00004 0.38427 B4 0.00728 0.00020 0.00320 0.38402 B5 0.00009 0.00315 0.00057 -0.00008 0.40257 B6 -0.18021 0.00183 0.00648 -0.00849 0.00574 B7 0.00007 0.00118 -0.00036 0.00110 -0.00025 B8 -0.00111 0.00005 0.00048 0.00069 0.00010 B9 0.04075 0.00032 0.00247 0.00175 -0.00184 B10 -0.00089 -0.00001 -0.00055 0.00072 -0.00001 B11 -0.05147 -0.00013 -0.00067 -0.00058 0.00210 B12 -0.00029 -0.00009 0.00039 -0.00002 0.00024 B13 0.02200 -0.00060 0.00109 -0.00009 0.00056 B14 0.00002 0.00049 -0.00001 0.00001 0.00066 B15 0.00225 0.00066 -0.00001 -0.00003 -0.00031 A1 0.01277 0.00015 0.00072 0.00132 -0.02152 A2 0.00866 -0.00069 -0.00199 -0.01901 0.00190 A3 0.08137 0.00224 -0.01360 0.00317 -0.00012 A4 0.00119 -0.02256 0.00145 -0.00059 -0.00259 A5 0.55592 -0.03416 0.02918 -0.01361 0.03013 A6 -0.00445 -0.00182 -0.00422 0.00127 0.00526 A7 0.00112 -0.00013 0.00239 0.00129 -0.00056 A8 0.02534 -0.00051 -0.00782 -0.00689 0.00018 A9 -0.01097 0.00009 0.00128 0.00010 -0.00005 A10 -0.05976 0.00087 -0.00493 0.00183 -0.00373 A11 0.00030 0.00022 0.00059 -0.00026 0.00008 A12 -0.04301 0.00103 -0.00077 0.00021 0.00228 A13 -0.00069 -0.00036 0.00003 -0.00002 -0.00017 A14 -0.00111 -0.00023 -0.00019 0.00007 0.00036 D1 -0.00420 0.00345 0.00857 0.00538 -0.00004 D2 -0.00969 -0.00036 -0.00958 -0.00538 0.00063 D3 0.01856 -0.00157 -0.00210 -0.00013 -0.01489 D4 0.00296 -0.00190 0.00391 0.00487 0.01643 D5 -0.00014 -0.00083 0.00093 -0.00018 0.00090 D6 -0.00288 -0.00003 -0.00018 -0.00049 -0.00006 D7 0.03250 0.00105 0.00279 -0.00654 -0.01376 D8 -0.00108 0.00000 0.00064 -0.00016 -0.00014 D9 -0.00896 -0.00077 -0.00268 0.00070 -0.00700 D10 0.00160 0.00006 -0.00062 0.00006 -0.00100 D11 -0.06016 -0.00085 -0.00217 -0.00065 -0.00061 D12 -0.00178 -0.00014 -0.00013 -0.00012 -0.00014 D13 0.00391 -0.00010 0.00022 0.00005 -0.00036 B6 B7 B8 B9 B10 B6 0.70283 B7 0.01293 0.38832 B8 0.00265 0.00021 0.18831 B9 -0.04316 -0.00012 -0.08589 0.22093 B10 0.00198 0.00039 -0.00071 0.00544 0.38440 B11 0.06230 -0.00035 -0.00939 0.04987 0.00447 B12 0.00013 -0.00005 0.00079 -0.00022 -0.00036 B13 -0.04797 -0.00002 0.00174 -0.00864 0.00195 B14 -0.00077 -0.00009 -0.00047 0.00110 -0.00004 B15 -0.00124 0.00024 0.00032 -0.00216 0.00057 A1 0.02338 -0.00204 0.00003 -0.00003 0.00006 A2 0.02322 0.00476 -0.00060 0.00051 0.00055 A3 -0.09065 -0.00149 0.00069 -0.01408 -0.00004 A4 0.03439 0.00498 0.00013 0.00803 -0.00012 A5 -0.18315 0.05336 -0.00429 0.01436 0.00046 A6 0.01054 0.00312 0.00022 -0.00106 -0.00033 A7 -0.00887 -0.00087 0.73119 -0.20435 0.01891 A8 0.03097 0.00110 -0.72535 0.52123 -0.02525 A9 0.01427 0.00100 0.00216 0.02923 -0.01018 A10 0.09523 -0.00068 -0.00052 0.35089 -0.00990 A11 0.00026 0.00004 -0.00003 -0.00054 0.00434 A12 0.04166 0.00007 -0.00485 0.06738 -0.00388 A13 0.00343 0.00029 0.00020 -0.00097 0.00033 A14 0.00054 0.00006 0.00009 -0.00073 0.00191 D1 0.00358 0.00011 0.00125 -0.01900 -0.00007 D2 0.01524 -0.00036 -0.00140 0.01515 0.00000 D3 -0.03946 -0.00221 0.00119 0.03260 0.00029 D4 0.02770 0.00420 0.00099 -0.05507 -0.00156 D5 0.00495 0.00554 -0.00031 -0.00156 0.00075 D6 0.00421 0.00059 -0.04353 0.01786 -0.03406 D7 0.00983 -0.00012 0.04004 0.13254 0.03257 D8 -0.00002 0.00009 0.00539 -0.01529 -0.00276 D9 0.02935 0.00115 -0.00767 -0.00682 -0.01845 D10 -0.00215 0.00002 0.00301 -0.00190 0.00033 D11 0.08670 0.00092 0.00096 0.13198 -0.00194 D12 0.02118 -0.00010 -0.00044 -0.00655 -0.00189 D13 -0.01273 0.00081 0.00066 0.02903 -0.00145 B11 B12 B13 B14 B15 B11 0.39482 B12 0.00549 0.38824 B13 0.05613 0.00716 0.61729 B14 -0.00007 0.00118 0.00482 0.39529 B15 0.00155 -0.00025 0.00425 0.00315 0.40246 A1 -0.00010 0.00031 -0.00147 -0.00032 -0.00013 A2 -0.00001 0.00000 -0.00153 0.00000 -0.00014 A3 0.00010 -0.00001 -0.00227 -0.00008 -0.00020 A4 0.00019 0.00028 -0.00323 -0.00025 0.00025 A5 -0.04005 -0.00082 0.02395 -0.00132 0.00151 A6 -0.00014 -0.00004 -0.00088 -0.00023 0.00029 A7 0.06111 0.00318 0.00090 0.00324 -0.00165 A8 -0.13235 -0.00468 0.06571 -0.00241 -0.00224 A9 -0.03394 -0.00249 0.01021 0.00008 -0.00166 A10 -0.05167 -0.00148 0.07816 -0.00169 -0.00113 A11 0.03698 -0.00089 -0.04034 0.00142 -0.00464 A12 0.07620 -0.02377 0.05173 0.00848 -0.01058 A13 0.00415 -0.00210 0.03890 0.00129 -0.02096 A14 -0.00354 0.00537 0.04072 -0.02152 0.00107 D1 0.00206 -0.00043 0.00661 -0.00016 -0.00024 D2 -0.00208 0.00040 0.00353 0.00005 0.00015 D3 0.00597 0.00090 -0.01251 -0.00006 -0.00049 D4 0.00416 -0.00147 -0.00154 0.00013 0.00080 D5 -0.00120 -0.00001 0.00083 0.00000 0.00095 D6 0.05423 -0.00283 0.01671 0.00259 0.00079 D7 -0.11975 0.00401 0.02523 -0.00339 -0.00274 D8 0.03506 0.00446 -0.00182 -0.00067 0.00172 D9 -0.00140 -0.00509 0.02301 0.00153 -0.00840 D10 0.00515 -0.00623 -0.01078 0.00132 -0.00239 D11 0.00389 0.00671 0.06968 -0.00084 -0.00971 D12 -0.01909 -0.00012 0.00259 0.00539 0.00431 D13 0.01406 -0.00082 -0.01257 -0.00594 -0.01291 A1 A2 A3 A4 A5 A1 0.27046 A2 0.00094 0.26790 A3 0.00586 0.07792 0.26038 A4 0.12139 0.00125 -0.00018 0.27033 A5 -0.17332 0.17383 -0.06071 0.13032 2.97792 A6 -0.00391 -0.01945 0.00681 0.01785 -0.27500 A7 -0.00007 0.00117 -0.00572 0.00001 0.00688 A8 0.00472 0.00878 0.04434 0.02189 -0.19477 A9 0.00040 -0.00222 0.00470 -0.00015 -0.01953 A10 0.00302 0.01112 -0.00908 0.02685 -0.23985 A11 -0.00016 -0.00054 0.00083 0.00013 -0.00387 A12 -0.00146 -0.00075 -0.00249 -0.00074 -0.07610 A13 0.00139 0.00012 0.00012 -0.00005 0.00318 A14 -0.00080 0.00002 0.00029 -0.00089 -0.00313 D1 -0.00161 -0.05930 -0.01249 -0.00855 -0.01182 D2 0.00089 0.05796 0.01164 0.00113 0.00368 D3 0.01025 -0.00069 -0.00138 -0.00740 -0.00519 D4 -0.00890 0.06408 -0.02844 0.01457 0.12070 D5 -0.00087 0.00108 0.00307 -0.00036 0.05084 D6 0.00017 -0.00152 0.00275 0.00022 0.00053 D7 0.00278 0.00466 0.05038 0.03035 -0.12166 D8 0.00008 0.00033 0.00027 -0.00013 -0.00110 D9 0.00005 0.00423 -0.00231 0.00883 0.07109 D10 -0.00014 0.00053 -0.00028 0.00082 -0.00191 D11 0.00139 0.00062 -0.00017 0.00849 -0.05096 D12 0.00096 0.00036 0.00031 0.00299 0.01702 D13 0.00038 -0.00050 -0.00093 -0.00018 0.01341 A6 A7 A8 A9 A10 A6 0.29761 A7 0.00038 4.88478 A8 -0.00019 -4.90545 6.15053 A9 -0.00160 -0.05132 0.02032 0.22203 A10 -0.00227 -0.07251 0.82308 0.02114 1.17091 A11 0.00032 -0.00804 0.00626 -0.01075 -0.01158 A12 -0.00313 0.05874 0.02147 0.00020 0.12467 A13 0.00035 0.00766 -0.01474 0.00043 -0.01470 A14 -0.00061 -0.00341 -0.00900 -0.00024 -0.01182 D1 0.00265 -0.00676 0.01219 0.00402 -0.02970 D2 -0.00121 0.00694 -0.05934 -0.00468 0.00189 D3 -0.00198 -0.00428 0.14181 0.00287 0.16284 D4 -0.01406 -0.00277 -0.04627 -0.02834 -0.10691 D5 -0.02369 0.00043 -0.01284 0.00039 -0.00851 D6 -0.00114 -0.16270 0.17348 0.09055 -0.11083 D7 -0.00023 0.16982 0.23705 -0.07478 0.45314 D8 0.00018 -0.11843 0.13336 -0.00771 -0.05129 D9 0.00232 0.15820 -0.20242 0.06351 -0.04550 D10 -0.00019 -0.01293 0.02153 -0.01319 0.00917 D11 0.00005 -0.01077 0.37481 -0.01413 0.39420 D12 0.00066 0.00014 -0.04847 0.00119 -0.08165 D13 0.00059 -0.00394 0.14219 0.00538 0.12269 A11 A12 A13 A14 D1 A11 0.29650 A12 0.14287 0.47562 A13 0.00479 0.02049 0.26782 A14 -0.02048 -0.01899 0.11144 0.26850 D1 -0.00046 -0.00555 0.00054 0.00154 0.10961 D2 0.00000 -0.00075 0.00002 -0.00028 -0.07360 D3 -0.00068 -0.00347 0.00113 -0.00035 -0.00745 D4 -0.00048 0.01389 -0.00184 -0.00036 -0.07200 D5 0.00030 -0.00293 0.00000 -0.00077 0.01818 D6 -0.00771 0.04309 0.00841 0.00159 0.00082 D7 0.00672 -0.08776 -0.01032 -0.01448 0.05080 D8 0.01751 -0.00106 0.00046 0.00133 0.00143 D9 -0.02609 -0.01861 0.01028 -0.01211 0.01227 D10 0.02698 0.03271 -0.00330 0.00425 -0.00016 D11 -0.02604 0.06263 0.00256 -0.01582 -0.00463 D12 0.00644 -0.05172 -0.01641 -0.02741 -0.00025 D13 0.01016 0.02398 0.03040 0.01149 0.00004 D2 D3 D4 D5 D6 D2 0.07290 D3 0.00102 0.17891 D4 0.04184 -0.17757 0.44591 D5 -0.00387 0.03908 -0.06657 0.09694 D6 -0.00074 0.00101 -0.00129 0.00036 0.75075 D7 -0.06079 0.17435 -0.34330 -0.00795 -0.75701 D8 -0.00128 -0.00033 -0.00072 -0.00060 0.20320 D9 0.00283 0.08342 -0.10141 -0.00163 0.22219 D10 0.00026 -0.00047 0.00049 -0.00152 -0.00081 D11 -0.00438 0.09039 -0.07616 -0.00497 0.00199 D12 -0.00023 0.00237 -0.00092 -0.00041 -0.00536 D13 0.00147 0.00123 -0.00359 0.00005 -0.00002 D7 D8 D9 D10 D11 D7 1.38565 D8 -0.20110 0.25358 D9 -0.01035 -0.13350 0.49628 D10 0.00694 0.00341 -0.00279 0.10086 D11 0.25237 0.00738 0.20636 -0.07686 0.50472 D12 -0.01099 -0.00233 0.02584 -0.02514 0.00530 D13 0.07617 0.00013 0.07017 -0.03174 0.18096 D12 D13 D12 0.11367 D13 -0.01711 0.13246 ANGLE THETA= 136.95646 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 91 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.57842 0.00006 0.00000 0.00016 0.00016 4.57858 B2 2.03104 -0.00033 0.00000 -0.00044 -0.00044 2.03060 B3 2.03835 0.00015 0.00000 0.00018 0.00018 2.03853 B4 2.03967 -0.00016 0.00000 -0.00023 -0.00023 2.03944 B5 2.02415 0.00025 0.00000 0.00031 0.00031 2.02446 B6 2.54014 0.00021 0.00000 0.00022 0.00022 2.54036 B7 2.03337 -0.00029 0.00000 -0.00038 -0.00038 2.03299 B8 4.47867 -0.00066 0.00000 -0.00089 -0.00089 4.47778 B9 3.49819 -0.00001 0.00000 0.00004 0.00004 3.49823 B10 2.03824 0.00021 0.00000 0.00027 0.00027 2.03851 B11 2.72825 0.00002 0.00000 -0.00004 -0.00004 2.72821 B12 2.03343 -0.00034 0.00000 -0.00043 -0.00043 2.03300 B13 2.54014 0.00025 0.00000 0.00022 0.00022 2.54036 B14 2.03107 -0.00035 0.00000 -0.00046 -0.00046 2.03061 B15 2.02423 0.00020 0.00000 0.00025 0.00025 2.02448 A1 2.63994 -0.00011 0.00000 -0.00013 -0.00013 2.63981 A2 1.62367 -0.00004 0.00000 -0.00005 -0.00005 1.62362 A3 2.51721 -0.00001 0.00000 0.00000 0.00000 2.51721 A4 1.62987 -0.00006 0.00000 -0.00008 -0.00008 1.62979 A5 0.53827 -0.00013 0.00000 -0.00005 -0.00005 0.53822 A6 2.07965 -0.00003 0.00000 -0.00005 -0.00005 2.07960 A7 2.28057 -0.00062 0.00000 -0.00018 -0.00018 2.28038 A8 1.82506 0.00038 0.00000 0.00002 0.00002 1.82508 A9 1.79492 -0.00016 0.00000 -0.00019 -0.00019 1.79473 A10 1.82511 -0.00002 0.00000 -0.00002 -0.00002 1.82509 A11 2.04798 0.00000 0.00000 0.00002 0.00002 2.04800 A12 2.10568 0.00014 0.00000 0.00005 0.00005 2.10573 A13 2.11461 -0.00008 0.00000 -0.00008 -0.00008 2.11453 A14 2.11702 -0.00009 0.00000 -0.00014 -0.00014 2.11687 D1 2.80239 0.00000 0.00000 -0.00019 -0.00019 2.80220 D2 0.45522 -0.00019 0.00000 -0.00064 -0.00064 0.45458 D3 -0.22729 0.00009 0.00000 0.00023 0.00023 -0.22706 D4 2.50180 0.00011 0.00000 0.00020 0.00020 2.50200 D5 2.79883 0.00004 0.00000 0.00012 0.00012 2.79895 D6 1.20778 0.00006 0.00000 0.00006 0.00006 1.20784 D7 1.23721 0.00001 0.00000 0.00002 0.00002 1.23723 D8 1.15610 -0.00005 0.00000 -0.00006 -0.00006 1.15604 D9 -0.95421 0.00001 0.00000 -0.00001 -0.00001 -0.95422 D10 -1.56763 -0.00008 0.00000 -0.00010 -0.00010 -1.56774 D11 1.23725 -0.00001 0.00000 0.00000 0.00000 1.23725 D12 -2.97457 -0.00014 0.00000 -0.00023 -0.00023 -2.97480 D13 0.48738 -0.00002 0.00000 -0.00002 -0.00002 0.48735 Item Value Threshold Pt 11 Converged? Maximum Force 0.000659 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.000889 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in energy=-5.680063D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.422880( 1) 3 3 H 2 1.074550( 2) 1 151.250( 16) 4 4 H 1 1.078745( 3) 2 93.027( 17) 3 160.554( 30) 0 5 5 H 1 1.079226( 4) 2 144.225( 18) 3 26.045( 31) 0 6 6 H 2 1.071296( 5) 1 93.380( 19) 4 -13.010( 32) 0 7 7 C 2 1.344298( 6) 1 30.838( 20) 4 143.354( 33) 0 8 8 H 7 1.075810( 7) 2 119.152( 21) 1 160.368( 34) 0 9 9 H 1 2.369541( 8) 7 130.656( 22) 2 69.204( 35) 0 10 10 C 1 1.851185( 9) 7 104.570( 23) 2 70.888( 36) 0 11 11 H 10 1.078733( 10) 1 102.830( 24) 7 66.236( 37) 0 12 12 C 10 1.443707( 11) 1 104.570( 25) 7 -54.673( 38) 0 13 13 H 12 1.075818( 12) 10 117.342( 26) 1 -89.825( 39) 0 14 14 C 12 1.344301( 13) 10 120.650( 27) 1 70.889( 40) 0 15 15 H 14 1.074554( 14) 12 121.153( 28) 10 -170.443( 41) 0 16 16 H 14 1.071309( 15) 12 121.288( 29) 10 27.923( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.422880 3 1 0 0.516851 0.000000 3.364964 4 1 0 -1.015789 -0.358634 -0.056961 5 1 0 0.566843 -0.277025 -0.875599 6 1 0 -1.062692 -0.119881 2.486039 7 6 0 0.658281 -0.203773 1.268636 8 1 0 1.734082 -0.206349 1.272279 9 1 0 -0.742729 1.989083 -1.051964 10 6 0 -0.204145 1.835351 -0.129207 11 1 0 0.813687 2.184989 -0.202944 12 6 0 -0.901282 2.209143 1.078505 13 1 0 -1.976672 2.209913 1.048190 14 6 0 -0.279745 2.166401 2.269727 15 1 0 -0.825599 2.294149 3.186455 16 1 0 0.780743 2.296004 2.348923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.422880 0.000000 3 H 3.404426 1.074550 0.000000 4 H 1.078745 2.703711 3.766586 0.000000 5 H 1.079226 3.358276 4.249897 1.783691 0.000000 6 H 2.706303 1.071296 1.811584 2.554613 3.739076 7 C 1.443708 1.344298 2.110953 2.140958 2.147433 8 H 2.160628 2.091292 2.429725 3.058081 2.445572 9 H 2.369541 4.072179 5.005222 2.564443 2.623229 10 C 1.851185 3.150133 4.012180 2.340418 2.369316 11 H 2.340395 3.511583 4.194313 3.136608 2.564159 12 C 2.618358 2.738607 3.481280 2.809960 3.486395 13 H 3.144781 3.268137 4.058178 2.956702 4.044168 14 C 3.150113 2.189750 2.554878 3.511558 4.071869 15 H 4.012260 2.554952 2.664049 4.194422 5.005009 16 H 3.376186 2.426245 2.524601 4.007855 4.130832 6 7 8 9 10 6 H 0.000000 7 C 2.109706 0.000000 8 H 3.050022 1.075810 0.000000 9 H 4.131292 3.486636 4.044332 0.000000 10 C 3.376322 2.618353 3.144746 1.079438 0.000000 11 H 4.007974 2.809961 2.956672 1.783717 1.078733 12 C 2.726089 2.879332 3.580124 2.147665 1.443707 13 H 2.886297 3.580147 4.433760 2.445819 2.160651 14 C 2.426290 2.738577 3.268079 3.358486 2.422849 15 H 2.524745 3.481314 4.058143 4.250192 3.404456 16 H 3.041966 2.725968 2.886137 3.739145 2.706166 11 12 13 14 15 11 H 0.000000 12 C 2.140984 0.000000 13 H 3.058114 1.075818 0.000000 14 C 2.703709 1.344301 2.091317 0.000000 15 H 3.766590 2.111020 2.429865 1.074554 0.000000 16 H 2.554493 2.109671 3.050025 1.071309 1.811573 16 16 H 0.000000 Interatomic angles: C1-C2-H3=151.2497 C2-C1-H4= 93.0268 C2-C1-H5=144.2253 H4-C1-H5=111.4939 C1-C2-H6= 93.3799 H3-C2-H6=115.1786 C1-C2-C7= 30.8378 H3-C2-C7=121.1474 H6-C2-C7=121.2926 C2-C7-H8=119.1524 C2-C1-H9=116.3563 H4-C1-H9= 87.7349 H5-C1-H9= 91.1413 C2-C1-C10= 94.0023 H4-C1-C10=102.8314 H5-C1-C10=104.8202 H9-C1-C10= 26.1282 C1-C10-H11=102.8304 C1-C10-C12=104.5698 H11-C10-C12=115.3966 C10-C12-H13=117.342 C10-C12-C14=120.6496 H13-C12-C14=119.154 C12-C14-H15=121.1534 C12-C14-H16=121.288 H15-C14-H16=115.1761 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892283 1.219657 0.244888 2 6 0 -1.061127 -1.197191 0.271044 3 1 0 -1.317635 -2.128794 -0.199038 4 1 0 -0.845563 1.285138 1.320630 5 1 0 -1.297302 2.121042 -0.188923 6 1 0 -0.784205 -1.268681 1.303458 7 6 0 -1.412611 -0.021450 -0.277802 8 1 0 -1.812511 -0.007972 -1.276433 9 1 0 1.298588 2.120582 0.188810 10 6 0 0.892937 1.219169 -0.244881 11 1 0 0.846234 1.284711 -1.320607 12 6 0 1.412601 -0.022206 0.277833 13 1 0 1.812534 -0.008948 1.276463 14 6 0 1.060464 -1.197740 -0.271042 15 1 0 1.316531 -2.129560 0.198860 16 1 0 0.783444 -1.268953 -1.303462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5818205 4.0222691 2.4637767 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6920192262 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.632831719 A.U. after 8 cycles Convg = 0.5673D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 27 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.78D-15 Conv= 1.00D-12. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 58.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006414629 0.031021199 -0.006705984 2 6 0.006642262 -0.031638836 0.000704516 3 1 0.000227488 -0.001247081 0.000130117 4 1 0.000231138 -0.000150721 -0.000153611 5 1 -0.000387484 0.000301973 0.000171908 6 1 0.000129076 0.001048470 -0.000304322 7 6 0.001071009 0.001093601 0.005999329 8 1 0.000023263 -0.000389288 0.000173566 9 1 0.000436927 -0.000307965 0.000362699 10 6 0.006484722 -0.031610831 -0.002336066 11 1 -0.000214186 0.000131096 -0.000164555 12 6 -0.001270066 -0.000259709 0.006056901 13 1 -0.000020458 0.000411145 0.000117212 14 6 -0.006572500 0.031430832 -0.003835087 15 1 -0.000235733 0.001244744 -0.000057080 16 1 -0.000130829 -0.001078631 -0.000159543 ------------------------------------------------------------------- Cartesian Forces: Max 0.031638836 RMS 0.009432007 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.018594( 1) 3 H 2 0.000223( 2) 1 -0.000278( 16) 4 H 1 -0.000159( 3) 2 0.000331( 17) 3 -0.001097( 30) 0 5 H 1 -0.000421( 4) 2 0.000590( 18) 3 -0.000121( 31) 0 6 H 2 -0.000263( 5) 1 -0.000586( 19) 4 -0.002076( 32) 0 7 C 2 -0.026302( 6) 1 -0.022063( 20) 4 0.002728( 33) 0 8 H 7 0.000025( 7) 2 -0.000211( 21) 1 0.000734( 34) 0 9 H 1 -0.000556( 8) 7 -0.001174( 22) 2 0.000670( 35) 0 10 C 1 0.000509( 9) 7 0.132456( 23) 2 0.059471( 36) 0 11 H 10 -0.000148( 10) 1 0.000414( 24) 7 0.000326( 37) 0 12 C 10 0.013969( 11) 1 0.131081( 25) 7 -0.010435( 38) 0 13 H 12 0.000017( 12) 10 0.000472( 26) 1 -0.000648( 39) 0 14 C 12 -0.007803( 13) 10 0.036150( 27) 1 0.060090( 40) 0 15 H 14 0.000219( 14) 12 -0.000741( 28) 10 -0.002076( 41) 0 16 H 14 -0.000272( 15) 12 -0.000063( 29) 10 -0.001840( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.132456461 RMS 0.032767954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 11 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.35097 B2 0.00162 0.39587 B3 0.00015 -0.00004 0.38405 B4 0.00728 0.00020 0.00320 0.38429 B5 0.00009 0.00314 0.00057 -0.00008 0.40218 B6 -0.18022 0.00183 0.00648 -0.00849 0.00575 B7 0.00007 0.00118 -0.00036 0.00110 -0.00025 B8 -0.00112 0.00005 0.00048 0.00068 0.00010 B9 0.04075 0.00032 0.00247 0.00175 -0.00184 B10 -0.00089 -0.00001 -0.00055 0.00072 -0.00001 B11 -0.05151 -0.00013 -0.00067 -0.00059 0.00210 B12 -0.00029 -0.00009 0.00039 -0.00002 0.00024 B13 0.02201 -0.00060 0.00109 -0.00009 0.00056 B14 0.00002 0.00049 -0.00001 0.00001 0.00066 B15 0.00225 0.00066 -0.00001 -0.00003 -0.00031 A1 0.01276 0.00016 0.00072 0.00132 -0.02152 A2 0.00865 -0.00069 -0.00199 -0.01900 0.00190 A3 0.08137 0.00223 -0.01360 0.00317 -0.00012 A4 0.00119 -0.02255 0.00145 -0.00059 -0.00260 A5 0.55608 -0.03415 0.02919 -0.01361 0.03013 A6 -0.00445 -0.00182 -0.00422 0.00127 0.00526 A7 0.00114 -0.00013 0.00239 0.00129 -0.00056 A8 0.02523 -0.00050 -0.00783 -0.00689 0.00019 A9 -0.01098 0.00009 0.00128 0.00009 -0.00005 A10 -0.05989 0.00088 -0.00494 0.00183 -0.00372 A11 0.00030 0.00022 0.00059 -0.00026 0.00008 A12 -0.04305 0.00104 -0.00077 0.00021 0.00228 A13 -0.00069 -0.00036 0.00003 -0.00002 -0.00017 A14 -0.00111 -0.00023 -0.00019 0.00007 0.00036 D1 -0.00419 0.00345 0.00856 0.00538 -0.00003 D2 -0.00970 -0.00036 -0.00958 -0.00537 0.00063 D3 0.01857 -0.00157 -0.00210 -0.00013 -0.01489 D4 0.00295 -0.00190 0.00391 0.00487 0.01643 D5 -0.00014 -0.00083 0.00093 -0.00018 0.00090 D6 -0.00289 -0.00003 -0.00018 -0.00049 -0.00006 D7 0.03244 0.00105 0.00278 -0.00654 -0.01375 D8 -0.00108 0.00000 0.00064 -0.00016 -0.00014 D9 -0.00897 -0.00077 -0.00269 0.00070 -0.00699 D10 0.00161 0.00006 -0.00062 0.00006 -0.00100 D11 -0.06022 -0.00085 -0.00217 -0.00065 -0.00061 D12 -0.00178 -0.00014 -0.00013 -0.00012 -0.00014 D13 0.00391 -0.00010 0.00022 0.00005 -0.00036 B6 B7 B8 B9 B10 B6 0.70240 B7 0.01293 0.38879 B8 0.00265 0.00021 0.18879 B9 -0.04315 -0.00012 -0.08599 0.22082 B10 0.00198 0.00039 -0.00071 0.00545 0.38407 B11 0.06234 -0.00035 -0.00941 0.04988 0.00447 B12 0.00013 -0.00005 0.00079 -0.00022 -0.00036 B13 -0.04799 -0.00002 0.00174 -0.00864 0.00195 B14 -0.00077 -0.00009 -0.00047 0.00110 -0.00004 B15 -0.00125 0.00024 0.00032 -0.00215 0.00057 A1 0.02340 -0.00204 0.00003 -0.00003 0.00006 A2 0.02322 0.00476 -0.00060 0.00052 0.00055 A3 -0.09065 -0.00149 0.00070 -0.01408 -0.00004 A4 0.03439 0.00498 0.00013 0.00803 -0.00012 A5 -0.18325 0.05335 -0.00430 0.01441 0.00046 A6 0.01054 0.00312 0.00022 -0.00106 -0.00033 A7 -0.00889 -0.00087 0.73444 -0.20623 0.01891 A8 0.03118 0.00110 -0.72860 0.52299 -0.02525 A9 0.01428 0.00100 0.00217 0.02924 -0.01018 A10 0.09545 -0.00068 -0.00050 0.35077 -0.00990 A11 0.00027 0.00004 -0.00003 -0.00054 0.00434 A12 0.04170 0.00007 -0.00487 0.06735 -0.00388 A13 0.00343 0.00029 0.00020 -0.00097 0.00033 A14 0.00055 0.00006 0.00009 -0.00073 0.00192 D1 0.00356 0.00011 0.00126 -0.01901 -0.00007 D2 0.01526 -0.00035 -0.00140 0.01516 0.00000 D3 -0.03946 -0.00221 0.00119 0.03260 0.00029 D4 0.02770 0.00420 0.00099 -0.05508 -0.00156 D5 0.00495 0.00554 -0.00031 -0.00156 0.00075 D6 0.00421 0.00059 -0.04367 0.01796 -0.03412 D7 0.00996 -0.00012 0.04017 0.13240 0.03263 D8 -0.00002 0.00009 0.00542 -0.01530 -0.00278 D9 0.02936 0.00115 -0.00769 -0.00678 -0.01845 D10 -0.00215 0.00002 0.00301 -0.00191 0.00033 D11 0.08680 0.00092 0.00096 0.13193 -0.00194 D12 0.02117 -0.00010 -0.00044 -0.00654 -0.00189 D13 -0.01274 0.00081 0.00066 0.02903 -0.00145 B11 B12 B13 B14 B15 B11 0.39485 B12 0.00549 0.38877 B13 0.05615 0.00716 0.61688 B14 -0.00007 0.00118 0.00482 0.39586 B15 0.00155 -0.00025 0.00425 0.00314 0.40215 A1 -0.00010 0.00031 -0.00146 -0.00032 -0.00013 A2 -0.00001 0.00000 -0.00154 0.00000 -0.00014 A3 0.00010 -0.00001 -0.00227 -0.00008 -0.00020 A4 0.00019 0.00028 -0.00323 -0.00025 0.00025 A5 -0.04007 -0.00082 0.02395 -0.00132 0.00151 A6 -0.00013 -0.00004 -0.00088 -0.00023 0.00029 A7 0.06112 0.00318 0.00088 0.00324 -0.00165 A8 -0.13246 -0.00467 0.06580 -0.00240 -0.00223 A9 -0.03394 -0.00249 0.01022 0.00008 -0.00166 A10 -0.05175 -0.00148 0.07827 -0.00168 -0.00112 A11 0.03698 -0.00089 -0.04034 0.00142 -0.00464 A12 0.07618 -0.02377 0.05176 0.00848 -0.01058 A13 0.00415 -0.00209 0.03891 0.00130 -0.02096 A14 -0.00354 0.00536 0.04072 -0.02151 0.00107 D1 0.00207 -0.00043 0.00661 -0.00016 -0.00024 D2 -0.00208 0.00040 0.00353 0.00005 0.00015 D3 0.00597 0.00090 -0.01252 -0.00006 -0.00049 D4 0.00416 -0.00147 -0.00154 0.00013 0.00080 D5 -0.00120 -0.00001 0.00083 0.00000 0.00095 D6 0.05429 -0.00283 0.01672 0.00259 0.00079 D7 -0.11986 0.00401 0.02526 -0.00339 -0.00274 D8 0.03506 0.00446 -0.00182 -0.00067 0.00172 D9 -0.00138 -0.00509 0.02302 0.00152 -0.00840 D10 0.00514 -0.00623 -0.01077 0.00132 -0.00239 D11 0.00385 0.00670 0.06974 -0.00084 -0.00970 D12 -0.01910 -0.00012 0.00259 0.00539 0.00431 D13 0.01406 -0.00082 -0.01257 -0.00594 -0.01291 A1 A2 A3 A4 A5 A1 0.27045 A2 0.00094 0.26788 A3 0.00586 0.07794 0.26040 A4 0.12136 0.00125 -0.00018 0.27031 A5 -0.17336 0.17384 -0.06070 0.13032 2.97885 A6 -0.00392 -0.01946 0.00681 0.01786 -0.27504 A7 -0.00007 0.00117 -0.00572 0.00001 0.00691 A8 0.00469 0.00879 0.04433 0.02189 -0.19474 A9 0.00040 -0.00222 0.00470 -0.00015 -0.01954 A10 0.00300 0.01113 -0.00907 0.02685 -0.23979 A11 -0.00016 -0.00054 0.00083 0.00013 -0.00387 A12 -0.00146 -0.00075 -0.00248 -0.00074 -0.07613 A13 0.00139 0.00012 0.00012 -0.00004 0.00318 A14 -0.00079 0.00002 0.00029 -0.00089 -0.00313 D1 -0.00161 -0.05927 -0.01252 -0.00857 -0.01181 D2 0.00089 0.05794 0.01167 0.00113 0.00368 D3 0.01026 -0.00069 -0.00138 -0.00739 -0.00519 D4 -0.00891 0.06406 -0.02842 0.01458 0.12070 D5 -0.00086 0.00108 0.00307 -0.00037 0.05083 D6 0.00017 -0.00152 0.00275 0.00022 0.00053 D7 0.00277 0.00469 0.05035 0.03035 -0.12156 D8 0.00008 0.00033 0.00027 -0.00013 -0.00111 D9 0.00006 0.00423 -0.00231 0.00883 0.07115 D10 -0.00014 0.00053 -0.00028 0.00082 -0.00190 D11 0.00138 0.00063 -0.00017 0.00849 -0.05091 D12 0.00096 0.00036 0.00031 0.00299 0.01701 D13 0.00038 -0.00050 -0.00093 -0.00018 0.01343 A6 A7 A8 A9 A10 A6 0.29762 A7 0.00038 4.90223 A8 -0.00018 -4.92287 6.16720 A9 -0.00160 -0.05129 0.02029 0.22205 A10 -0.00227 -0.07248 0.82233 0.02111 1.17017 A11 0.00032 -0.00805 0.00627 -0.01075 -0.01158 A12 -0.00313 0.05873 0.02125 0.00019 0.12449 A13 0.00035 0.00766 -0.01474 0.00043 -0.01470 A14 -0.00061 -0.00340 -0.00901 -0.00024 -0.01182 D1 0.00265 -0.00676 0.01221 0.00402 -0.02969 D2 -0.00121 0.00695 -0.05936 -0.00469 0.00188 D3 -0.00199 -0.00428 0.14183 0.00287 0.16286 D4 -0.01405 -0.00277 -0.04628 -0.02834 -0.10693 D5 -0.02369 0.00044 -0.01284 0.00039 -0.00851 D6 -0.00114 -0.16349 0.17417 0.09059 -0.11090 D7 -0.00023 0.17062 0.23603 -0.07483 0.45291 D8 0.00018 -0.11839 0.13332 -0.00770 -0.05127 D9 0.00232 0.15818 -0.20229 0.06351 -0.04540 D10 -0.00019 -0.01295 0.02154 -0.01319 0.00917 D11 0.00005 -0.01077 0.37451 -0.01414 0.39390 D12 0.00066 0.00014 -0.04845 0.00118 -0.08163 D13 0.00059 -0.00394 0.14221 0.00538 0.12272 A11 A12 A13 A14 D1 A11 0.29652 A12 0.14288 0.47560 A13 0.00480 0.02050 0.26780 A14 -0.02048 -0.01900 0.11142 0.26848 D1 -0.00046 -0.00554 0.00054 0.00154 0.10959 D2 0.00000 -0.00076 0.00002 -0.00028 -0.07358 D3 -0.00068 -0.00348 0.00113 -0.00035 -0.00745 D4 -0.00048 0.01389 -0.00183 -0.00036 -0.07200 D5 0.00030 -0.00293 0.00000 -0.00077 0.01819 D6 -0.00773 0.04312 0.00842 0.00159 0.00082 D7 0.00673 -0.08791 -0.01033 -0.01448 0.05082 D8 0.01751 -0.00106 0.00046 0.00133 0.00143 D9 -0.02611 -0.01866 0.01028 -0.01211 0.01228 D10 0.02697 0.03271 -0.00330 0.00425 -0.00016 D11 -0.02604 0.06249 0.00257 -0.01582 -0.00462 D12 0.00644 -0.05171 -0.01641 -0.02743 -0.00025 D13 0.01016 0.02398 0.03041 0.01151 0.00004 D2 D3 D4 D5 D6 D2 0.07288 D3 0.00102 0.17889 D4 0.04184 -0.17756 0.44593 D5 -0.00387 0.03907 -0.06658 0.09694 D6 -0.00074 0.00101 -0.00130 0.00036 0.74899 D7 -0.06080 0.17437 -0.34336 -0.00794 -0.75526 D8 -0.00128 -0.00033 -0.00073 -0.00060 0.20336 D9 0.00283 0.08344 -0.10143 -0.00163 0.22236 D10 0.00026 -0.00047 0.00049 -0.00152 -0.00082 D11 -0.00439 0.09040 -0.07617 -0.00497 0.00199 D12 -0.00023 0.00238 -0.00093 -0.00041 -0.00536 D13 0.00147 0.00123 -0.00359 0.00005 -0.00002 D7 D8 D9 D10 D11 D7 1.38388 D8 -0.20125 0.25362 D9 -0.01040 -0.13351 0.49646 D10 0.00695 0.00341 -0.00279 0.10085 D11 0.25227 0.00738 0.20646 -0.07684 0.50466 D12 -0.01097 -0.00233 0.02584 -0.02513 0.00530 D13 0.07619 0.00013 0.07019 -0.03173 0.18099 D12 D13 D12 0.11365 D13 -0.01711 0.13247 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 136.88438 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 91 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.57858 0.00000 0.00000 0.00000 0.00000 4.57858 B2 2.03060 0.00000 0.00000 0.00000 0.00000 2.03060 B3 2.03853 0.00000 0.00000 0.00000 0.00000 2.03853 B4 2.03944 0.00000 0.00000 0.00000 0.00000 2.03944 B5 2.02446 0.00000 0.00000 0.00000 0.00000 2.02446 B6 2.54036 0.00000 0.00000 0.00000 0.00000 2.54035 B7 2.03299 0.00000 0.00000 0.00000 0.00000 2.03299 B8 4.47778 0.00000 0.00000 0.00000 0.00000 4.47778 B9 3.49823 0.00000 0.00000 0.00000 -0.00001 3.49823 B10 2.03851 0.00000 0.00000 0.00000 0.00000 2.03851 B11 2.72821 0.00000 0.00000 0.00000 0.00000 2.72821 B12 2.03300 0.00000 0.00000 0.00000 0.00000 2.03300 B13 2.54036 0.00000 0.00000 0.00000 0.00000 2.54036 B14 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 B15 2.02448 0.00000 0.00000 0.00000 0.00000 2.02448 A1 2.63981 0.00000 0.00000 0.00000 0.00000 2.63981 A2 1.62362 0.00000 0.00000 0.00000 0.00000 1.62362 A3 2.51721 0.00000 0.00000 0.00000 0.00000 2.51721 A4 1.62979 0.00000 0.00000 0.00000 0.00000 1.62979 A5 0.53822 0.00000 0.00000 0.00000 0.00000 0.53822 A6 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A7 2.28038 0.00000 0.00000 0.00000 0.00000 2.28039 A8 1.82508 0.00000 0.00000 0.00000 0.00000 1.82508 A9 1.79473 0.00000 0.00000 0.00000 0.00000 1.79473 A10 1.82509 0.00000 0.00000 0.00000 0.00000 1.82509 A11 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 A12 2.10573 0.00000 0.00000 0.00000 0.00000 2.10573 A13 2.11453 0.00000 0.00000 0.00000 0.00000 2.11453 A14 2.11687 0.00000 0.00000 0.00000 0.00000 2.11687 D1 2.80220 0.00000 0.00000 0.00000 0.00000 2.80219 D2 0.45458 0.00000 0.00001 0.00000 0.00001 0.45459 D3 -0.22706 0.00000 0.00000 0.00000 0.00000 -0.22707 D4 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 D5 2.79895 0.00000 0.00000 0.00000 0.00000 2.79895 D6 1.20784 0.00000 0.00000 0.00000 0.00000 1.20784 D7 1.23723 0.00000 0.00000 0.00000 0.00000 1.23723 D8 1.15604 0.00000 0.00000 0.00000 0.00000 1.15604 D9 -0.95422 0.00000 0.00000 0.00000 0.00000 -0.95422 D10 -1.56774 0.00000 0.00000 0.00000 0.00000 -1.56774 D11 1.23725 0.00000 0.00000 0.00000 0.00000 1.23725 D12 -2.97480 0.00000 0.00000 0.00000 0.00000 -2.97479 D13 0.48735 0.00000 0.00000 0.00000 0.00000 0.48735 Item Value Threshold Pt 11 Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in energy=-1.293385D-12 Optimization completed. -- Optimized point # 11 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4229 -DE/DX = 0.0186 ! ! B2 1.0745 -DE/DX = 0.0002 ! ! B3 1.0787 -DE/DX = -0.0002 ! ! B4 1.0792 -DE/DX = -0.0004 ! ! B5 1.0713 -DE/DX = -0.0003 ! ! B6 1.3443 -DE/DX = -0.0263 ! ! B7 1.0758 -DE/DX = 0.0 ! ! B8 2.3695 -DE/DX = -0.0006 ! ! B9 1.8512 -DE/DX = 0.0005 ! ! B10 1.0787 -DE/DX = -0.0001 ! ! B11 1.4437 -DE/DX = 0.014 ! ! B12 1.0758 -DE/DX = 0.0 ! ! B13 1.3443 -DE/DX = -0.0078 ! ! B14 1.0746 -DE/DX = 0.0002 ! ! B15 1.0713 -DE/DX = -0.0003 ! ! A1 151.2499 -DE/DX = -0.0003 ! ! A2 93.0268 -DE/DX = 0.0003 ! ! A3 144.2252 -DE/DX = 0.0006 ! ! A4 93.3799 -DE/DX = -0.0006 ! ! A5 30.8378 -DE/DX = -0.0221 ! ! A6 119.1525 -DE/DX = -0.0002 ! ! A7 130.6565 -DE/DX = -0.0012 ! ! A8 104.5696 -DE/DX = 0.1325 ! ! A9 102.8305 -DE/DX = 0.0004 ! ! A10 104.5699 -DE/DX = 0.1311 ! ! A11 117.342 -DE/DX = 0.0005 ! ! A12 120.6496 -DE/DX = 0.0361 ! ! A13 121.1535 -DE/DX = -0.0007 ! ! A14 121.288 -DE/DX = -0.0001 ! ! D1 160.5539 -DE/DX = -0.0011 ! ! D2 26.0458 -DE/DX = -0.0001 ! ! D3 -13.0099 -DE/DX = -0.0021 ! ! D4 143.3538 -DE/DX = 0.0027 ! ! D5 160.3679 -DE/DX = 0.0007 ! ! D6 69.2042 -DE/DX = 0.0007 ! ! D7 70.8882 -DE/DX = 0.0595 ! ! D8 66.2362 -DE/DX = 0.0003 ! ! D9 -54.6728 -DE/DX = -0.0104 ! ! D10 -89.8246 -DE/DX = -0.0006 ! ! D11 70.8893 -DE/DX = 0.0601 ! ! D12 -170.4432 -DE/DX = -0.0021 ! ! D13 27.9234 -DE/DX = -0.0018 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.52762 NET REACTION COORDINATE UP TO THIS POINT = 1.09537 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.424598( 1) 3 3 H 2 1.074283( 2) 1 151.369( 16) 4 4 H 1 1.079213( 3) 2 92.919( 17) 3 161.174( 30) 0 5 5 H 1 1.079430( 4) 2 143.811( 18) 3 27.990( 31) 0 6 6 H 2 1.071266( 5) 1 93.294( 19) 4 -14.020( 32) 0 7 7 C 2 1.341462( 6) 1 30.907( 20) 4 142.973( 33) 0 8 8 H 7 1.075626( 7) 2 119.216( 21) 1 160.502( 34) 0 9 9 H 1 2.360812( 8) 7 130.944( 22) 2 69.401( 35) 0 10 10 C 1 1.836388( 9) 7 104.804( 23) 2 71.121( 36) 0 11 11 H 10 1.079243( 10) 1 103.294( 24) 7 66.206( 37) 0 12 12 C 10 1.448085( 11) 1 104.802( 25) 7 -54.671( 38) 0 13 13 H 12 1.075612( 12) 10 117.293( 26) 1 -89.746( 39) 0 14 14 C 12 1.341466( 13) 10 120.677( 27) 1 71.121( 40) 0 15 15 H 14 1.074276( 14) 12 121.286( 28) 10 -169.920( 41) 0 16 16 H 14 1.071251( 15) 12 121.417( 29) 10 27.206( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.424598 3 1 0 0.514757 0.000000 3.367523 4 1 0 -1.020151 -0.347810 -0.054949 5 1 0 0.562802 -0.299119 -0.871178 6 1 0 -1.065735 -0.089619 2.486145 7 6 0 0.654568 -0.215220 1.273624 8 1 0 1.729925 -0.238948 1.277715 9 1 0 -0.702152 1.988014 -1.062176 10 6 0 -0.167375 1.823427 -0.139353 11 1 0 0.854838 2.161496 -0.213882 12 6 0 -0.860509 2.224603 1.067118 13 1 0 -1.935405 2.246215 1.034382 14 6 0 -0.242294 2.184902 2.256978 15 1 0 -0.785877 2.324365 3.173022 16 1 0 0.821230 2.285122 2.337306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.424598 0.000000 3 H 3.406638 1.074283 0.000000 4 H 1.079213 2.703670 3.766992 0.000000 5 H 1.079430 3.356837 4.249514 1.781669 0.000000 6 H 2.706426 1.071266 1.811854 2.554584 3.737331 7 C 1.448067 1.341462 2.109568 2.141815 2.148403 8 H 2.163860 2.089276 2.429203 3.057901 2.446127 9 H 2.360812 4.074654 5.005527 2.563534 2.620604 10 C 1.836388 3.150674 4.011031 2.334229 2.360917 11 H 2.334215 3.516303 4.196925 3.136473 2.563581 12 C 2.613059 2.744465 3.483114 2.811019 3.485969 13 H 3.140258 3.274748 4.061074 2.958597 4.043627 14 C 3.150627 2.204677 2.565197 3.516347 4.074788 15 H 4.011028 2.565232 2.670609 4.197047 5.005713 16 H 3.370341 2.429777 2.525283 4.005733 4.127887 6 7 8 9 10 6 H 0.000000 7 C 2.108418 0.000000 8 H 3.049314 1.075626 0.000000 9 H 4.127873 3.485813 4.043445 0.000000 10 C 3.370466 2.613079 3.140258 1.079202 0.000000 11 H 4.005780 2.810972 2.958508 1.781549 1.079243 12 C 2.722385 2.879383 3.581031 2.148242 1.448085 13 H 2.884452 3.581042 4.435075 2.446045 2.163870 14 C 2.429819 2.744437 3.274699 3.356637 2.424598 15 H 2.525360 3.483115 4.061037 4.249358 3.406657 16 H 3.036805 2.722298 2.884335 3.737037 2.706352 11 12 13 14 15 11 H 0.000000 12 C 2.141813 0.000000 13 H 3.057908 1.075612 0.000000 14 C 2.703590 1.341466 2.089288 0.000000 15 H 3.766908 2.109586 2.429260 1.074276 0.000000 16 H 2.554403 2.108385 3.049289 1.071251 1.811837 16 16 H 0.000000 Interatomic angles: C1-C2-H3=151.3692 C2-C1-H4= 92.9185 C2-C1-H5=143.8108 H4-C1-H5=111.251 C1-C2-H6= 93.2936 H3-C2-H6=115.2306 C1-C2-C7= 30.9073 H3-C2-C7=121.2839 H6-C2-C7=121.4198 C2-C7-H8=119.2161 C2-C1-H9=116.7385 H4-C1-H9= 88.1283 H5-C1-H9= 91.4499 C2-C1-C10= 94.352 H4-C1-C10=103.2963 H5-C1-C10=105.1549 H9-C1-C10= 26.1822 C1-C10-H11=103.294 C1-C10-C12=104.8024 H11-C10-C12=115.0947 C10-C12-H13=117.2934 C10-C12-C14=120.6773 H13-C12-C14=119.218 C12-C14-H15=121.2858 C12-C14-H16=121.4174 H15-C14-H16=115.2306 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885207 1.220476 -0.243696 2 6 0 1.068191 -1.197036 -0.272465 3 1 0 1.320619 -2.129218 0.198066 4 1 0 0.846300 1.285452 -1.320248 5 1 0 1.296690 2.120216 0.187950 6 1 0 0.781158 -1.268236 -1.302103 7 6 0 1.412604 -0.023170 0.277933 8 1 0 1.813720 -0.008787 1.275865 9 1 0 -1.296829 2.119940 -0.187846 10 6 0 -0.885326 1.220423 0.243679 11 1 0 -0.846377 1.285307 1.320265 12 6 0 -1.412609 -0.023287 -0.277960 13 1 0 -1.813751 -0.008942 -1.275868 14 6 0 -1.068077 -1.197106 0.272474 15 1 0 -1.320463 -2.129341 -0.197962 16 1 0 -0.781004 -1.268194 1.302092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5807389 4.0200845 2.4624665 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6872875621 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.634753825 A.U. after 13 cycles Convg = 0.3968D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 27 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.40D-15 Conv= 1.00D-12. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 58.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005891639 0.031627728 -0.006780293 2 6 0.005810087 -0.032504059 0.001274913 3 1 0.000318660 -0.001494913 0.000282186 4 1 0.000267661 0.000022573 -0.000122583 5 1 -0.000332303 0.000407106 0.000109731 6 1 0.000267063 0.000988727 -0.000323867 7 6 0.001126973 0.001187930 0.005449372 8 1 0.000150370 -0.000445186 0.000148854 9 1 0.000250222 -0.000364609 0.000037650 10 6 0.006117553 -0.032287618 -0.001644809 11 1 -0.000284681 -0.000046464 -0.000129553 12 6 -0.001278475 -0.000365702 0.005527025 13 1 -0.000164064 0.000462644 0.000076903 14 6 -0.005781193 0.032319113 -0.003776995 15 1 -0.000328077 0.001516151 0.000048851 16 1 -0.000248155 -0.001023420 -0.000177386 ------------------------------------------------------------------- Cartesian Forces: Max 0.032504059 RMS 0.009596767 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.019132( 1) 3 H 2 0.000400( 2) 1 -0.000293( 16) 4 H 1 -0.000254( 3) 2 0.000277( 17) 3 -0.001209( 30) 0 5 H 1 -0.000375( 4) 2 0.000665( 18) 3 -0.000245( 31) 0 6 H 2 -0.000367( 5) 1 -0.000614( 19) 4 -0.001946( 32) 0 7 C 2 -0.026532( 6) 1 -0.023725( 20) 4 0.003023( 33) 0 8 H 7 0.000161( 7) 2 -0.000143( 21) 1 0.000817( 34) 0 9 H 1 -0.000398( 8) 7 0.000358( 22) 2 0.000601( 35) 0 10 C 1 0.000756( 9) 7 0.136131( 23) 2 0.061520( 36) 0 11 H 10 -0.000275( 10) 1 0.000111( 24) 7 0.000289( 37) 0 12 C 10 0.014266( 11) 1 0.136020( 25) 7 -0.011217( 38) 0 13 H 12 0.000171( 12) 10 0.000440( 26) 1 -0.000746( 39) 0 14 C 12 -0.007365( 13) 10 0.037758( 27) 1 0.062254( 40) 0 15 H 14 0.000404( 14) 12 -0.000862( 28) 10 -0.002493( 41) 0 16 H 14 -0.000355( 15) 12 -0.000133( 29) 10 -0.001736( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.136130545 RMS 0.033864063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 12 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.34580 B2 0.00151 0.39641 B3 0.00025 -0.00004 0.38293 B4 0.00723 0.00020 0.00325 0.38371 B5 -0.00004 0.00316 0.00057 -0.00009 0.40224 B6 -0.18028 0.00200 0.00633 -0.00837 0.00595 B7 0.00008 0.00118 -0.00036 0.00110 -0.00024 B8 -0.00091 0.00005 0.00048 0.00069 0.00010 B9 0.04091 0.00030 0.00257 0.00184 -0.00203 B10 -0.00086 -0.00001 -0.00056 0.00072 -0.00001 B11 -0.04760 -0.00011 -0.00064 -0.00058 0.00205 B12 -0.00029 -0.00009 0.00039 -0.00001 0.00023 B13 0.02074 -0.00055 0.00104 -0.00010 0.00066 B14 0.00003 0.00048 -0.00001 0.00001 0.00065 B15 0.00220 0.00065 -0.00001 -0.00003 -0.00030 A1 0.01312 0.00005 0.00077 0.00130 -0.02160 A2 0.00893 -0.00070 -0.00205 -0.01888 0.00193 A3 0.08156 0.00226 -0.01322 0.00314 -0.00012 A4 0.00126 -0.02262 0.00144 -0.00059 -0.00264 A5 0.54566 -0.03414 0.02906 -0.01329 0.03045 A6 -0.00464 -0.00184 -0.00421 0.00126 0.00528 A7 0.00041 -0.00013 0.00239 0.00130 -0.00056 A8 0.03128 -0.00074 -0.00799 -0.00715 -0.00060 A9 -0.01021 0.00010 0.00143 0.00008 -0.00007 A10 -0.04826 0.00078 -0.00478 0.00196 -0.00470 A11 0.00032 0.00022 0.00061 -0.00026 0.00009 A12 -0.03936 0.00099 -0.00075 0.00021 0.00225 A13 -0.00064 -0.00035 0.00004 -0.00002 -0.00017 A14 -0.00098 -0.00023 -0.00019 0.00007 0.00033 D1 -0.00369 0.00328 0.00889 0.00538 -0.00035 D2 -0.00901 -0.00036 -0.00989 -0.00538 0.00061 D3 0.01852 -0.00121 -0.00212 -0.00015 -0.01485 D4 0.00133 -0.00209 0.00331 0.00515 0.01668 D5 -0.00030 -0.00084 0.00086 -0.00014 0.00092 D6 -0.00270 -0.00004 -0.00019 -0.00049 -0.00007 D7 0.03728 0.00105 0.00345 -0.00696 -0.01461 D8 -0.00107 0.00000 0.00064 -0.00015 -0.00014 D9 -0.00654 -0.00063 -0.00258 0.00068 -0.00728 D10 0.00161 0.00007 -0.00061 0.00007 -0.00099 D11 -0.05344 -0.00087 -0.00209 -0.00066 -0.00100 D12 -0.00168 -0.00013 -0.00011 -0.00010 -0.00017 D13 0.00378 -0.00010 0.00021 0.00005 -0.00035 B6 B7 B8 B9 B10 B6 0.71630 B7 0.01291 0.38921 B8 0.00234 0.00022 0.19154 B9 -0.04350 -0.00011 -0.08785 0.22535 B10 0.00191 0.00039 -0.00074 0.00562 0.38286 B11 0.05787 -0.00035 -0.00915 0.04995 0.00451 B12 0.00012 -0.00005 0.00079 -0.00019 -0.00036 B13 -0.04420 -0.00003 0.00152 -0.00867 0.00191 B14 -0.00072 -0.00009 -0.00048 0.00109 -0.00004 B15 -0.00110 0.00023 0.00029 -0.00232 0.00057 A1 0.02295 -0.00204 0.00004 0.00015 0.00006 A2 0.02309 0.00475 -0.00055 0.00006 0.00053 A3 -0.09102 -0.00146 0.00075 -0.01482 -0.00004 A4 0.03446 0.00499 0.00013 0.00817 -0.00013 A5 -0.18085 0.05298 -0.00391 0.01306 0.00052 A6 0.01088 0.00328 0.00019 -0.00104 -0.00036 A7 -0.00783 -0.00089 0.73257 -0.20969 0.01926 A8 0.01737 0.00117 -0.72584 0.52468 -0.02554 A9 0.01304 0.00099 0.00235 0.02885 -0.00988 A10 0.07877 -0.00069 0.00002 0.34965 -0.00988 A11 0.00023 0.00004 0.00003 -0.00059 0.00431 A12 0.03883 0.00008 -0.00476 0.06816 -0.00387 A13 0.00291 0.00029 0.00018 -0.00070 0.00037 A14 0.00031 0.00007 0.00008 -0.00024 0.00190 D1 0.00317 0.00010 0.00131 -0.01904 -0.00005 D2 0.01442 -0.00037 -0.00140 0.01551 -0.00001 D3 -0.03856 -0.00219 0.00116 0.03198 0.00028 D4 0.02897 0.00415 0.00096 -0.05438 -0.00172 D5 0.00491 0.00546 -0.00032 -0.00156 0.00074 D6 0.00393 0.00058 -0.04416 0.01829 -0.03385 D7 -0.00062 -0.00015 0.04093 0.13092 0.03258 D8 -0.00003 0.00008 0.00572 -0.01592 -0.00287 D9 0.02531 0.00111 -0.00813 -0.00701 -0.01819 D10 -0.00221 0.00002 0.00275 -0.00159 0.00038 D11 0.07675 0.00090 0.00086 0.13174 -0.00182 D12 0.01970 -0.00008 -0.00037 -0.00601 -0.00187 D13 -0.01221 0.00080 0.00062 0.02851 -0.00147 B11 B12 B13 B14 B15 B11 0.38834 B12 0.00543 0.38924 B13 0.05279 0.00719 0.62773 B14 -0.00016 0.00118 0.00490 0.39643 B15 0.00145 -0.00024 0.00431 0.00316 0.40228 A1 -0.00012 0.00031 -0.00181 -0.00032 -0.00013 A2 0.00002 -0.00001 -0.00155 -0.00001 -0.00014 A3 -0.00007 -0.00003 -0.00219 -0.00008 -0.00021 A4 0.00026 0.00029 -0.00317 -0.00025 0.00022 A5 -0.03729 -0.00083 0.02171 -0.00122 0.00143 A6 -0.00016 -0.00005 -0.00085 -0.00023 0.00028 A7 0.06077 0.00316 0.00171 0.00329 -0.00160 A8 -0.12154 -0.00466 0.05790 -0.00257 -0.00326 A9 -0.03316 -0.00249 0.00954 0.00009 -0.00164 A10 -0.04529 -0.00146 0.06788 -0.00194 -0.00194 A11 0.03684 -0.00108 -0.04052 0.00143 -0.00466 A12 0.07535 -0.02382 0.04770 0.00833 -0.01090 A13 0.00449 -0.00211 0.03889 0.00119 -0.02112 A14 -0.00336 0.00536 0.04054 -0.02170 0.00093 D1 0.00175 -0.00043 0.00606 -0.00016 -0.00025 D2 -0.00177 0.00041 0.00330 0.00005 0.00014 D3 0.00564 0.00089 -0.01187 -0.00005 -0.00047 D4 0.00405 -0.00145 -0.00098 0.00011 0.00080 D5 -0.00119 -0.00001 0.00087 0.00000 0.00094 D6 0.05404 -0.00277 0.01641 0.00257 0.00077 D7 -0.11356 0.00392 0.02119 -0.00337 -0.00310 D8 0.03506 0.00442 -0.00182 -0.00068 0.00174 D9 -0.00032 -0.00507 0.02214 0.00167 -0.00870 D10 0.00532 -0.00621 -0.01066 0.00134 -0.00240 D11 0.00742 0.00661 0.06370 -0.00087 -0.01062 D12 -0.01764 -0.00014 0.00218 0.00512 0.00392 D13 0.01384 -0.00082 -0.01178 -0.00555 -0.01287 A1 A2 A3 A4 A5 A1 0.27044 A2 0.00098 0.26793 A3 0.00590 0.07548 0.26062 A4 0.12162 0.00122 -0.00022 0.27062 A5 -0.17285 0.17405 -0.06173 0.13095 2.92500 A6 -0.00395 -0.01952 0.00686 0.01787 -0.27411 A7 -0.00011 0.00104 -0.00600 -0.00002 0.00567 A8 0.00655 0.00952 0.04609 0.02247 -0.18193 A9 0.00041 -0.00245 0.00483 -0.00016 -0.01863 A10 0.00406 0.01098 -0.01008 0.02746 -0.23197 A11 -0.00012 -0.00055 0.00082 0.00014 -0.00378 A12 -0.00105 -0.00075 -0.00252 -0.00065 -0.07047 A13 0.00133 0.00011 0.00008 -0.00007 0.00260 A14 -0.00082 0.00002 0.00027 -0.00091 -0.00269 D1 -0.00092 -0.06091 -0.01209 -0.00669 -0.01380 D2 0.00091 0.05957 0.01120 0.00111 0.00407 D3 0.00876 -0.00080 -0.00145 -0.00771 -0.00631 D4 -0.00806 0.06596 -0.02894 0.01302 0.12297 D5 -0.00153 0.00104 0.00293 -0.00009 0.04987 D6 0.00015 -0.00151 0.00270 0.00021 0.00078 D7 0.00295 0.00355 0.05271 0.03072 -0.12462 D8 0.00006 0.00041 0.00027 -0.00014 -0.00104 D9 -0.00077 0.00423 -0.00248 0.00890 0.06179 D10 -0.00016 0.00050 -0.00031 0.00078 -0.00194 D11 0.00167 0.00065 -0.00028 0.00871 -0.05148 D12 0.00096 0.00036 0.00021 0.00294 0.01609 D13 0.00033 -0.00052 -0.00096 -0.00017 0.01213 A6 A7 A8 A9 A10 A6 0.29747 A7 0.00047 4.83215 A8 -0.00054 -4.85588 6.12156 A9 -0.00161 -0.05272 0.02307 0.22456 A10 -0.00241 -0.07549 0.84955 0.02341 1.19258 A11 0.00031 -0.00821 0.00648 -0.01097 -0.01154 A12 -0.00310 0.05859 0.03251 0.00092 0.12526 A13 0.00032 0.00762 -0.01361 0.00044 -0.01252 A14 -0.00059 -0.00338 -0.00657 -0.00017 -0.00977 D1 0.00255 -0.00695 0.01623 0.00409 -0.02895 D2 -0.00109 0.00700 -0.05928 -0.00469 0.00307 D3 -0.00168 -0.00419 0.13864 0.00268 0.15849 D4 -0.01406 -0.00268 -0.04822 -0.02900 -0.10500 D5 -0.02330 0.00045 -0.01322 0.00043 -0.00868 D6 -0.00119 -0.16353 0.17499 0.09190 -0.11144 D7 -0.00039 0.16971 0.24521 -0.07468 0.46445 D8 0.00019 -0.11926 0.13411 -0.00789 -0.05260 D9 0.00219 0.15944 -0.20611 0.06432 -0.04826 D10 -0.00018 -0.01224 0.02103 -0.01245 0.00968 D11 -0.00009 -0.01105 0.38532 -0.01285 0.40257 D12 0.00064 -0.00025 -0.04508 0.00136 -0.07483 D13 0.00058 -0.00390 0.13861 0.00520 0.12004 A11 A12 A13 A14 D1 A11 0.29631 A12 0.14318 0.46892 A13 0.00469 0.02155 0.26827 A14 -0.02032 -0.01877 0.11255 0.26901 D1 -0.00050 -0.00530 0.00053 0.00154 0.11140 D2 0.00006 -0.00063 0.00005 -0.00025 -0.07597 D3 -0.00065 -0.00285 0.00104 -0.00027 -0.00747 D4 -0.00048 0.01255 -0.00174 -0.00048 -0.07196 D5 0.00030 -0.00295 0.00003 -0.00074 0.01809 D6 -0.00772 0.04298 0.00832 0.00155 0.00076 D7 0.00682 -0.07823 -0.01002 -0.01284 0.05259 D8 0.01747 -0.00104 0.00047 0.00133 0.00141 D9 -0.02598 -0.01005 0.00934 -0.01063 0.01125 D10 0.02679 0.03248 -0.00309 0.00403 -0.00017 D11 -0.02548 0.07007 0.00260 -0.01306 -0.00443 D12 0.00651 -0.04815 -0.01595 -0.02545 -0.00023 D13 0.01016 0.02487 0.02858 0.01115 -0.00009 D2 D3 D4 D5 D6 D2 0.07532 D3 0.00096 0.17791 D4 0.04236 -0.17633 0.44505 D5 -0.00354 0.03981 -0.06651 0.09677 D6 -0.00068 0.00094 -0.00118 0.00039 0.73528 D7 -0.06170 0.16888 -0.34197 -0.00794 -0.74140 D8 -0.00126 -0.00034 -0.00068 -0.00057 0.20152 D9 0.00271 0.07929 -0.09592 -0.00155 0.21996 D10 0.00027 -0.00050 0.00057 -0.00149 -0.00098 D11 -0.00408 0.08643 -0.07327 -0.00497 0.00184 D12 -0.00012 0.00206 -0.00075 -0.00041 -0.00540 D13 0.00143 0.00100 -0.00306 0.00009 -0.00015 D7 D8 D9 D10 D11 D7 1.36588 D8 -0.19944 0.25269 D9 -0.02137 -0.13294 0.47346 D10 0.00708 0.00340 -0.00293 0.10099 D11 0.25117 0.00741 0.19301 -0.07814 0.49776 D12 -0.01020 -0.00233 0.02391 -0.02571 0.00736 D13 0.07290 0.00005 0.06672 -0.03249 0.17713 D12 D13 D12 0.11218 D13 -0.01652 0.13121 ANGLE THETA= 137.75132 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 99 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.58183 0.00011 0.00000 0.00010 0.00010 4.58193 B2 2.03010 0.00017 0.00000 0.00021 0.00021 2.03031 B3 2.03942 -0.00006 0.00000 -0.00009 -0.00009 2.03932 B4 2.03983 0.00008 0.00000 0.00010 0.00010 2.03993 B5 2.02440 -0.00009 0.00000 -0.00012 -0.00012 2.02428 B6 2.53500 0.00018 0.00000 0.00022 0.00022 2.53521 B7 2.03264 0.00014 0.00000 0.00017 0.00017 2.03281 B8 4.46129 0.00017 0.00000 0.00016 0.00016 4.46145 B9 3.47027 -0.00008 0.00000 0.00003 0.00003 3.47030 B10 2.03947 -0.00011 0.00000 -0.00014 -0.00014 2.03933 B11 2.73648 -0.00013 0.00000 -0.00015 -0.00015 2.73634 B12 2.03261 0.00015 0.00000 0.00019 0.00019 2.03280 B13 2.53500 0.00022 0.00000 0.00021 0.00021 2.53522 B14 2.03009 0.00018 0.00000 0.00022 0.00022 2.03031 B15 2.02437 -0.00007 0.00000 -0.00009 -0.00009 2.02428 A1 2.64189 -0.00012 0.00000 -0.00016 -0.00016 2.64173 A2 1.62173 -0.00006 0.00000 -0.00005 -0.00005 1.62168 A3 2.50997 -0.00001 0.00000 0.00001 0.00001 2.50999 A4 1.62828 -0.00005 0.00000 -0.00006 -0.00006 1.62822 A5 0.53943 -0.00017 0.00000 -0.00005 -0.00005 0.53938 A6 2.08071 -0.00002 0.00000 -0.00004 -0.00004 2.08068 A7 2.28540 0.00038 0.00000 0.00011 0.00011 2.28551 A8 1.82918 0.00002 0.00000 -0.00002 -0.00002 1.82916 A9 1.80282 -0.00015 0.00000 -0.00018 -0.00018 1.80264 A10 1.82915 0.00012 0.00000 0.00000 0.00000 1.82915 A11 2.04716 0.00003 0.00000 0.00006 0.00006 2.04722 A12 2.10622 0.00007 0.00000 0.00001 0.00001 2.10623 A13 2.11684 -0.00009 0.00000 -0.00010 -0.00010 2.11673 A14 2.11913 -0.00011 0.00000 -0.00014 -0.00014 2.11900 D1 2.81301 -0.00001 0.00000 -0.00025 -0.00025 2.81276 D2 0.48851 -0.00024 0.00000 -0.00079 -0.00079 0.48772 D3 -0.24469 0.00012 0.00000 0.00029 0.00029 -0.24440 D4 2.49535 0.00014 0.00000 0.00025 0.00025 2.49560 D5 2.80129 0.00008 0.00000 0.00014 0.00014 2.80143 D6 1.21127 0.00002 0.00000 0.00006 0.00006 1.21134 D7 1.24130 0.00011 0.00000 0.00005 0.00005 1.24135 D8 1.15551 0.00000 0.00000 -0.00001 -0.00001 1.15550 D9 -0.95418 -0.00010 0.00000 -0.00007 -0.00007 -0.95425 D10 -1.56636 -0.00003 0.00000 -0.00006 -0.00006 -1.56642 D11 1.24130 0.00013 0.00000 0.00006 0.00006 1.24136 D12 -2.96566 -0.00018 0.00000 -0.00027 -0.00027 -2.96594 D13 0.47484 0.00001 0.00000 0.00000 0.00000 0.47484 Item Value Threshold Pt 12 Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.000791 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in energy=-1.515454D-07 Optimization completed. -- Optimized point # 12 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4247 -DE/DX = 0.0191 ! ! B2 1.0744 -DE/DX = 0.0004 ! ! B3 1.0792 -DE/DX = -0.0003 ! ! B4 1.0795 -DE/DX = -0.0004 ! ! B5 1.0712 -DE/DX = -0.0004 ! ! B6 1.3416 -DE/DX = -0.0265 ! ! B7 1.0757 -DE/DX = 0.0002 ! ! B8 2.3609 -DE/DX = -0.0004 ! ! B9 1.8364 -DE/DX = 0.0008 ! ! B10 1.0792 -DE/DX = -0.0003 ! ! B11 1.448 -DE/DX = 0.0143 ! ! B12 1.0757 -DE/DX = 0.0002 ! ! B13 1.3416 -DE/DX = -0.0074 ! ! B14 1.0744 -DE/DX = 0.0004 ! ! B15 1.0712 -DE/DX = -0.0004 ! ! A1 151.3602 -DE/DX = -0.0003 ! ! A2 92.9155 -DE/DX = 0.0003 ! ! A3 143.8117 -DE/DX = 0.0007 ! ! A4 93.2904 -DE/DX = -0.0006 ! ! A5 30.9044 -DE/DX = -0.0237 ! ! A6 119.2141 -DE/DX = -0.0001 ! ! A7 130.9499 -DE/DX = 0.0004 ! ! A8 104.8032 -DE/DX = 0.1361 ! ! A9 103.2838 -DE/DX = 0.0001 ! ! A10 104.8024 -DE/DX = 0.136 ! ! A11 117.297 -DE/DX = 0.0004 ! ! A12 120.6779 -DE/DX = 0.0378 ! ! A13 121.2799 -DE/DX = -0.0009 ! ! A14 121.4095 -DE/DX = -0.0001 ! ! D1 161.1595 -DE/DX = -0.0012 ! ! D2 27.9445 -DE/DX = -0.0002 ! ! D3 -14.0028 -DE/DX = -0.0019 ! ! D4 142.9872 -DE/DX = 0.003 ! ! D5 160.5101 -DE/DX = 0.0008 ! ! D6 69.4045 -DE/DX = 0.0006 ! ! D7 71.124 -DE/DX = 0.0615 ! ! D8 66.2054 -DE/DX = 0.0003 ! ! D9 -54.6745 -DE/DX = -0.0112 ! ! D10 -89.7492 -DE/DX = -0.0007 ! ! D11 71.1246 -DE/DX = 0.0623 ! ! D12 -169.9356 -DE/DX = -0.0025 ! ! D13 27.2064 -DE/DX = -0.0017 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 3.23722 NET REACTION COORDINATE UP TO THIS POINT = 1.19537 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.426539( 1) 3 3 H 2 1.074703( 2) 1 151.448( 16) 4 4 H 1 1.079401( 3) 2 92.796( 17) 3 161.737( 30) 0 5 5 H 1 1.079967( 4) 2 143.398( 18) 3 29.744( 31) 0 6 6 H 2 1.070825( 5) 1 93.192( 19) 4 -14.958( 32) 0 7 7 C 2 1.339126( 6) 1 30.965( 20) 4 142.653( 33) 0 8 8 H 7 1.075984( 7) 2 119.270( 21) 1 160.670( 34) 0 9 9 H 1 2.352750( 8) 7 131.266( 22) 2 69.613( 35) 0 10 10 C 1 1.821649( 9) 7 105.033( 23) 2 71.367( 36) 0 11 11 H 10 1.079307( 10) 1 103.716( 24) 7 66.175( 37) 0 12 12 C 10 1.452105( 11) 1 105.036( 25) 7 -54.687( 38) 0 13 13 H 12 1.076026( 12) 10 117.263( 26) 1 -89.678( 39) 0 14 14 C 12 1.339123( 13) 10 120.706( 27) 1 71.369( 40) 0 15 15 H 14 1.074719( 14) 12 121.391( 28) 10 -169.461( 41) 0 16 16 H 14 1.070873( 15) 12 121.512( 29) 10 26.489( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.426539 3 1 0 0.513667 0.000000 3.370537 4 1 0 -1.023809 -0.337861 -0.052648 5 1 0 0.559092 -0.319464 -0.867000 6 1 0 -1.067386 -0.061632 2.486160 7 6 0 0.651133 -0.225271 1.278263 8 1 0 1.726240 -0.268471 1.282859 9 1 0 -0.666338 1.984606 -1.073669 10 6 0 -0.134422 1.810544 -0.149215 11 1 0 0.891254 2.137953 -0.224694 12 6 0 -0.823541 2.237690 1.055472 13 1 0 -1.898223 2.278443 1.020400 14 6 0 -0.208091 2.202426 2.244264 15 1 0 -0.750047 2.353724 3.159914 16 1 0 0.857201 2.275457 2.325423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.426539 0.000000 3 H 3.409454 1.074703 0.000000 4 H 1.079401 2.703460 3.767781 0.000000 5 H 1.079967 3.355895 4.249804 1.780192 0.000000 6 H 2.706308 1.070825 1.812636 2.554163 3.735718 7 C 1.452128 1.339126 2.108852 2.142295 2.149301 8 H 2.167420 2.088057 2.429158 3.057966 2.446779 9 H 2.352750 4.078495 5.008197 2.562055 2.617848 10 C 1.821649 3.151293 4.010829 2.327226 2.352256 11 H 2.327158 3.520541 4.199893 3.134760 2.561598 12 C 2.607584 2.750509 3.486389 2.810960 3.485198 13 H 3.136203 3.282039 4.065914 2.959912 4.043488 14 C 3.151301 2.219731 2.576840 3.520547 4.077800 15 H 4.010940 2.576902 2.679805 4.200015 5.007575 16 H 3.364534 2.433665 2.527446 4.002855 4.124808 6 7 8 9 10 6 H 0.000000 7 C 2.106918 0.000000 8 H 3.048780 1.075984 0.000000 9 H 4.125568 3.485810 4.044009 0.000000 10 C 3.364620 2.607553 3.136113 1.080670 0.000000 11 H 4.002895 2.810936 2.959864 1.780552 1.079307 12 C 2.719046 2.879318 3.582447 2.149885 1.452105 13 H 2.883521 3.582498 4.437610 2.447245 2.167469 14 C 2.433692 2.750479 3.281960 3.356503 2.426466 15 H 2.527566 3.486421 4.065862 4.250468 3.409453 16 H 3.031807 2.718942 2.883355 3.736254 2.706159 11 12 13 14 15 11 H 0.000000 12 C 2.142263 0.000000 13 H 3.057969 1.076026 0.000000 14 C 2.703418 1.339123 2.088101 0.000000 15 H 3.767757 2.108919 2.429299 1.074719 0.000000 16 H 2.554048 2.106917 3.048845 1.070873 1.812663 16 16 H 0.000000 Interatomic angles: C1-C2-H3=151.4476 C2-C1-H4= 92.7957 C2-C1-H5=143.3985 H4-C1-H5=111.0562 C1-C2-H6= 93.1918 H3-C2-H6=115.3103 C1-C2-C7= 30.965 H3-C2-C7=121.3854 H6-C2-C7=121.516 C2-C7-H8=119.2704 C2-C1-H9=117.1516 H4-C1-H9= 88.461 H5-C1-H9= 91.7069 C2-C1-C10= 94.6985 H4-C1-C10=103.7162 H5-C1-C10=105.453 H9-C1-C10= 26.2771 C1-C10-H11=103.7157 C1-C10-C12=105.036 H11-C10-C12=114.82 C10-C12-H13=117.2629 C10-C12-C14=120.7057 H13-C12-C14=119.2716 C12-C14-H15=121.391 C12-C14-H16=121.5122 H15-C14-H16=115.3076 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877419 1.221750 0.242578 2 6 0 -1.075990 -1.196444 0.274142 3 1 0 -1.326199 -2.129306 -0.197186 4 1 0 -0.845308 1.286001 1.319586 5 1 0 -1.294395 2.120368 -0.187475 6 1 0 -0.779278 -1.267237 1.300600 7 6 0 -1.412583 -0.023772 -0.277950 8 1 0 -1.815486 -0.008322 -1.275533 9 1 0 1.296457 2.119897 0.187514 10 6 0 0.878425 1.220965 -0.242623 11 1 0 0.846365 1.285280 -1.319535 12 6 0 1.412559 -0.024944 0.277972 13 1 0 1.815518 -0.009819 1.275583 14 6 0 1.074966 -1.197323 -0.274121 15 1 0 1.324445 -2.130468 0.197072 16 1 0 0.778132 -1.267787 -1.300617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5789932 4.0174621 2.4608552 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6638012283 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.636704480 A.U. after 13 cycles Convg = 0.3698D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 27 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.37D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 58.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005042477 0.031894570 -0.006941589 2 6 0.005689486 -0.033055921 0.001932915 3 1 0.000113700 -0.001726938 0.000008431 4 1 0.000163734 0.000088867 -0.000150142 5 1 -0.000461046 0.000539454 0.000228508 6 1 0.000091015 0.000900908 -0.000257358 7 6 0.001462136 0.001245261 0.005142582 8 1 -0.000126635 -0.000477069 0.000111141 9 1 0.000681487 -0.000577520 0.000765092 10 6 0.004883344 -0.032534622 -0.001983563 11 1 -0.000095857 -0.000089373 -0.000133344 12 6 -0.001664785 -0.000391470 0.005230880 13 1 0.000158560 0.000488344 0.000035372 14 6 -0.005620239 0.032927854 -0.003588119 15 1 -0.000111037 0.001697881 -0.000289543 16 1 -0.000121384 -0.000930226 -0.000111261 ------------------------------------------------------------------- Cartesian Forces: Max 0.033055921 RMS 0.009688257 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.019540( 1) 3 H 2 0.000062( 2) 1 -0.000195( 16) 4 H 1 -0.000176( 3) 2 0.000324( 17) 3 -0.001385( 30) 0 5 H 1 -0.000582( 4) 2 0.000816( 18) 3 -0.000292( 31) 0 6 H 2 -0.000157( 5) 1 -0.000504( 19) 4 -0.001807( 32) 0 7 C 2 -0.026821( 6) 1 -0.025075( 20) 4 0.003259( 33) 0 8 H 7 -0.000107( 7) 2 -0.000057( 21) 1 0.000876( 34) 0 9 H 1 -0.001029( 8) 7 -0.002305( 22) 2 0.000783( 35) 0 10 C 1 0.001420( 9) 7 0.142726( 23) 2 0.062739( 36) 0 11 H 10 -0.000109( 10) 1 -0.000095( 24) 7 0.000287( 37) 0 12 C 10 0.014492( 11) 1 0.139745( 25) 7 -0.011983( 38) 0 13 H 12 -0.000141( 12) 10 0.000371( 26) 1 -0.000832( 39) 0 14 C 12 -0.007118( 13) 10 0.039013( 27) 1 0.063816( 40) 0 15 H 14 0.000048( 14) 12 -0.000899( 28) 10 -0.002891( 41) 0 16 H 14 -0.000193( 15) 12 -0.000070( 29) 10 -0.001594( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.142726377 RMS 0.035052452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 13 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.34112 B2 0.00142 0.39536 B3 0.00035 -0.00004 0.38245 B4 0.00720 0.00020 0.00328 0.38239 B5 -0.00016 0.00317 0.00057 -0.00009 0.40330 B6 -0.18042 0.00217 0.00618 -0.00827 0.00612 B7 0.00008 0.00119 -0.00036 0.00110 -0.00023 B8 -0.00073 0.00005 0.00049 0.00070 0.00009 B9 0.04104 0.00028 0.00268 0.00194 -0.00222 B10 -0.00083 -0.00001 -0.00057 0.00073 -0.00001 B11 -0.04398 -0.00009 -0.00060 -0.00058 0.00200 B12 -0.00029 -0.00009 0.00040 -0.00001 0.00022 B13 0.01954 -0.00051 0.00099 -0.00010 0.00076 B14 0.00003 0.00047 -0.00001 0.00001 0.00064 B15 0.00214 0.00064 -0.00001 -0.00003 -0.00029 A1 0.01336 -0.00004 0.00082 0.00128 -0.02161 A2 0.00917 -0.00071 -0.00207 -0.01875 0.00195 A3 0.08173 0.00229 -0.01284 0.00310 -0.00012 A4 0.00133 -0.02269 0.00143 -0.00059 -0.00263 A5 0.53624 -0.03415 0.02895 -0.01296 0.03076 A6 -0.00479 -0.00185 -0.00420 0.00125 0.00530 A7 -0.00029 -0.00013 0.00241 0.00132 -0.00056 A8 0.03691 -0.00091 -0.00817 -0.00743 -0.00134 A9 -0.00951 0.00010 0.00158 0.00006 -0.00008 A10 -0.03773 0.00071 -0.00466 0.00209 -0.00562 A11 0.00034 0.00022 0.00063 -0.00026 0.00009 A12 -0.03593 0.00094 -0.00073 0.00020 0.00222 A13 -0.00059 -0.00035 0.00004 -0.00001 -0.00018 A14 -0.00085 -0.00024 -0.00019 0.00007 0.00030 D1 -0.00323 0.00312 0.00918 0.00535 -0.00064 D2 -0.00835 -0.00035 -0.01016 -0.00536 0.00059 D3 0.01844 -0.00089 -0.00213 -0.00016 -0.01478 D4 -0.00011 -0.00226 0.00274 0.00543 0.01688 D5 -0.00046 -0.00086 0.00080 -0.00011 0.00094 D6 -0.00252 -0.00004 -0.00021 -0.00048 -0.00008 D7 0.04146 0.00107 0.00408 -0.00738 -0.01538 D8 -0.00106 0.00000 0.00065 -0.00014 -0.00014 D9 -0.00454 -0.00050 -0.00248 0.00067 -0.00751 D10 0.00160 0.00007 -0.00059 0.00008 -0.00098 D11 -0.04736 -0.00086 -0.00202 -0.00066 -0.00134 D12 -0.00159 -0.00013 -0.00009 -0.00008 -0.00019 D13 0.00364 -0.00009 0.00021 0.00006 -0.00033 B6 B7 B8 B9 B10 B6 0.72832 B7 0.01289 0.38837 B8 0.00205 0.00023 0.19287 B9 -0.04375 -0.00009 -0.08925 0.23020 B10 0.00184 0.00040 -0.00073 0.00577 0.38266 B11 0.05371 -0.00035 -0.00885 0.04996 0.00455 B12 0.00011 -0.00005 0.00080 -0.00017 -0.00035 B13 -0.04069 -0.00004 0.00133 -0.00868 0.00187 B14 -0.00067 -0.00009 -0.00048 0.00108 -0.00004 B15 -0.00096 0.00022 0.00027 -0.00248 0.00057 A1 0.02265 -0.00204 0.00004 0.00030 0.00007 A2 0.02300 0.00474 -0.00050 -0.00039 0.00051 A3 -0.09135 -0.00143 0.00080 -0.01554 -0.00004 A4 0.03459 0.00500 0.00014 0.00828 -0.00013 A5 -0.17860 0.05266 -0.00355 0.01200 0.00058 A6 0.01117 0.00342 0.00016 -0.00102 -0.00039 A7 -0.00683 -0.00090 0.72233 -0.20766 0.01958 A8 0.00502 0.00124 -0.71478 0.52011 -0.02581 A9 0.01193 0.00098 0.00246 0.02864 -0.00954 A10 0.06388 -0.00068 0.00046 0.34781 -0.00987 A11 0.00020 0.00004 0.00008 -0.00063 0.00427 A12 0.03608 0.00010 -0.00463 0.06871 -0.00386 A13 0.00244 0.00030 0.00016 -0.00045 0.00040 A14 0.00011 0.00009 0.00008 0.00023 0.00188 D1 0.00280 0.00010 0.00136 -0.01910 -0.00003 D2 0.01365 -0.00039 -0.00140 0.01588 -0.00001 D3 -0.03762 -0.00217 0.00112 0.03131 0.00028 D4 0.03002 0.00411 0.00092 -0.05371 -0.00188 D5 0.00484 0.00539 -0.00033 -0.00155 0.00073 D6 0.00366 0.00057 -0.04409 0.01831 -0.03340 D7 -0.00975 -0.00018 0.04109 0.12945 0.03236 D8 -0.00004 0.00008 0.00592 -0.01644 -0.00291 D9 0.02196 0.00106 -0.00847 -0.00728 -0.01793 D10 -0.00225 0.00003 0.00250 -0.00130 0.00042 D11 0.06784 0.00089 0.00076 0.13117 -0.00171 D12 0.01830 -0.00007 -0.00031 -0.00547 -0.00186 D13 -0.01168 0.00078 0.00059 0.02795 -0.00149 B11 B12 B13 B14 B15 B11 0.38255 B12 0.00537 0.38828 B13 0.04972 0.00722 0.63691 B14 -0.00023 0.00119 0.00498 0.39532 B15 0.00136 -0.00023 0.00436 0.00317 0.40318 A1 -0.00013 0.00030 -0.00208 -0.00031 -0.00013 A2 0.00005 -0.00001 -0.00155 -0.00001 -0.00014 A3 -0.00024 -0.00005 -0.00211 -0.00008 -0.00022 A4 0.00031 0.00030 -0.00310 -0.00026 0.00020 A5 -0.03478 -0.00085 0.01974 -0.00112 0.00136 A6 -0.00018 -0.00005 -0.00081 -0.00023 0.00027 A7 0.06043 0.00315 0.00247 0.00334 -0.00155 A8 -0.11152 -0.00465 0.05082 -0.00269 -0.00423 A9 -0.03248 -0.00249 0.00892 0.00010 -0.00163 A10 -0.03925 -0.00143 0.05864 -0.00212 -0.00271 A11 0.03670 -0.00126 -0.04068 0.00143 -0.00468 A12 0.07461 -0.02388 0.04400 0.00821 -0.01121 A13 0.00478 -0.00212 0.03887 0.00110 -0.02121 A14 -0.00318 0.00537 0.04043 -0.02188 0.00084 D1 0.00147 -0.00043 0.00554 -0.00015 -0.00026 D2 -0.00149 0.00042 0.00308 0.00005 0.00014 D3 0.00533 0.00087 -0.01124 -0.00004 -0.00045 D4 0.00397 -0.00143 -0.00051 0.00009 0.00081 D5 -0.00118 -0.00001 0.00090 -0.00001 0.00094 D6 0.05361 -0.00272 0.01608 0.00254 0.00074 D7 -0.10767 0.00384 0.01764 -0.00332 -0.00342 D8 0.03505 0.00439 -0.00181 -0.00069 0.00175 D9 0.00049 -0.00507 0.02143 0.00180 -0.00895 D10 0.00548 -0.00617 -0.01052 0.00135 -0.00241 D11 0.01060 0.00650 0.05838 -0.00088 -0.01146 D12 -0.01626 -0.00016 0.00180 0.00485 0.00354 D13 0.01362 -0.00082 -0.01102 -0.00518 -0.01280 A1 A2 A3 A4 A5 A1 0.27026 A2 0.00102 0.26795 A3 0.00594 0.07312 0.26095 A4 0.12164 0.00120 -0.00026 0.27086 A5 -0.17238 0.17436 -0.06267 0.13162 2.87778 A6 -0.00396 -0.01958 0.00688 0.01789 -0.27322 A7 -0.00013 0.00093 -0.00622 -0.00004 0.00444 A8 0.00796 0.01026 0.04768 0.02292 -0.16960 A9 0.00041 -0.00269 0.00495 -0.00018 -0.01784 A10 0.00489 0.01085 -0.01105 0.02793 -0.22423 A11 -0.00009 -0.00056 0.00081 0.00015 -0.00369 A12 -0.00069 -0.00075 -0.00255 -0.00056 -0.06534 A13 0.00126 0.00010 0.00003 -0.00009 0.00208 A14 -0.00085 0.00001 0.00026 -0.00093 -0.00232 D1 -0.00028 -0.06239 -0.01170 -0.00498 -0.01563 D2 0.00094 0.06104 0.01077 0.00110 0.00443 D3 0.00739 -0.00090 -0.00151 -0.00800 -0.00724 D4 -0.00728 0.06775 -0.02935 0.01160 0.12498 D5 -0.00217 0.00100 0.00279 0.00015 0.04884 D6 0.00013 -0.00151 0.00266 0.00020 0.00102 D7 0.00305 0.00247 0.05490 0.03096 -0.12679 D8 0.00005 0.00049 0.00026 -0.00014 -0.00099 D9 -0.00144 0.00423 -0.00264 0.00892 0.05369 D10 -0.00018 0.00047 -0.00035 0.00074 -0.00197 D11 0.00189 0.00067 -0.00039 0.00887 -0.05164 D12 0.00093 0.00035 0.00010 0.00289 0.01518 D13 0.00028 -0.00053 -0.00099 -0.00017 0.01102 A6 A7 A8 A9 A10 A6 0.29728 A7 0.00057 4.72192 A8 -0.00086 -4.74837 6.02994 A9 -0.00162 -0.05398 0.02555 0.22707 A10 -0.00252 -0.07828 0.87082 0.02555 1.20931 A11 0.00030 -0.00832 0.00664 -0.01117 -0.01150 A12 -0.00307 0.05838 0.04231 0.00159 0.12565 A13 0.00030 0.00759 -0.01258 0.00044 -0.01057 A14 -0.00058 -0.00336 -0.00426 -0.00010 -0.00784 D1 0.00245 -0.00712 0.02004 0.00415 -0.02819 D2 -0.00099 0.00703 -0.05922 -0.00469 0.00417 D3 -0.00140 -0.00409 0.13537 0.00251 0.15407 D4 -0.01404 -0.00258 -0.04968 -0.02959 -0.10289 D5 -0.02289 0.00045 -0.01350 0.00045 -0.00878 D6 -0.00123 -0.16032 0.17273 0.09275 -0.11160 D7 -0.00053 0.16564 0.25461 -0.07424 0.47273 D8 0.00020 -0.12008 0.13487 -0.00812 -0.05382 D9 0.00208 0.16052 -0.20974 0.06507 -0.05106 D10 -0.00017 -0.01155 0.02047 -0.01179 0.01007 D11 -0.00021 -0.01131 0.39339 -0.01171 0.40857 D12 0.00063 -0.00062 -0.04178 0.00153 -0.06830 D13 0.00057 -0.00386 0.13499 0.00504 0.11731 A11 A12 A13 A14 D1 A11 0.29605 A12 0.14346 0.46300 A13 0.00456 0.02248 0.26857 A14 -0.02016 -0.01851 0.11346 0.26947 D1 -0.00054 -0.00504 0.00051 0.00152 0.11321 D2 0.00011 -0.00052 0.00008 -0.00023 -0.07831 D3 -0.00062 -0.00232 0.00094 -0.00020 -0.00752 D4 -0.00049 0.01135 -0.00165 -0.00057 -0.07197 D5 0.00030 -0.00296 0.00005 -0.00070 0.01801 D6 -0.00765 0.04270 0.00820 0.00151 0.00071 D7 0.00683 -0.06964 -0.00971 -0.01134 0.05434 D8 0.01741 -0.00101 0.00047 0.00133 0.00139 D9 -0.02582 -0.00272 0.00848 -0.00929 0.01030 D10 0.02657 0.03219 -0.00288 0.00381 -0.00018 D11 -0.02491 0.07635 0.00260 -0.01047 -0.00420 D12 0.00656 -0.04475 -0.01549 -0.02359 -0.00022 D13 0.01014 0.02560 0.02682 0.01083 -0.00021 D2 D3 D4 D5 D6 D2 0.07769 D3 0.00091 0.17681 D4 0.04292 -0.17499 0.44420 D5 -0.00325 0.04049 -0.06645 0.09657 D6 -0.00062 0.00088 -0.00107 0.00042 0.72554 D7 -0.06263 0.16349 -0.34054 -0.00789 -0.73149 D8 -0.00125 -0.00035 -0.00064 -0.00054 0.19922 D9 0.00258 0.07536 -0.09075 -0.00148 0.21718 D10 0.00029 -0.00052 0.00064 -0.00146 -0.00111 D11 -0.00381 0.08266 -0.07050 -0.00496 0.00173 D12 -0.00001 0.00178 -0.00058 -0.00041 -0.00543 D13 0.00140 0.00079 -0.00259 0.00013 -0.00026 D7 D8 D9 D10 D11 D7 1.35127 D8 -0.19716 0.25171 D9 -0.03090 -0.13236 0.45313 D10 0.00714 0.00339 -0.00303 0.10106 D11 0.24925 0.00743 0.18063 -0.07929 0.49038 D12 -0.00941 -0.00232 0.02208 -0.02621 0.00927 D13 0.06978 -0.00002 0.06347 -0.03317 0.17331 D12 D13 D12 0.11071 D13 -0.01599 0.12995 ANGLE THETA= 136.58511 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 111 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.58549 0.00003 0.00000 0.00010 0.00010 4.58559 B2 2.03089 -0.00036 0.00000 -0.00046 -0.00046 2.03044 B3 2.03977 0.00012 0.00000 0.00015 0.00015 2.03992 B4 2.04084 -0.00018 0.00000 -0.00025 -0.00025 2.04059 B5 2.02357 0.00025 0.00000 0.00032 0.00032 2.02389 B6 2.53058 0.00012 0.00000 0.00013 0.00013 2.53071 B7 2.03331 -0.00028 0.00000 -0.00036 -0.00036 2.03296 B8 4.44605 -0.00060 0.00000 -0.00079 -0.00079 4.44526 B9 3.44242 0.00005 0.00000 0.00009 0.00009 3.44250 B10 2.03960 0.00022 0.00000 0.00028 0.00028 2.03988 B11 2.74408 0.00001 0.00000 -0.00004 -0.00004 2.74404 B12 2.03340 -0.00033 0.00000 -0.00042 -0.00042 2.03298 B13 2.53057 0.00016 0.00000 0.00014 0.00014 2.53071 B14 2.03093 -0.00037 0.00000 -0.00048 -0.00048 2.03045 B15 2.02366 0.00020 0.00000 0.00026 0.00026 2.02391 A1 2.64326 -0.00003 0.00000 -0.00004 -0.00004 2.64322 A2 1.61959 0.00001 0.00000 0.00000 0.00000 1.61959 A3 2.50278 0.00005 0.00000 0.00006 0.00006 2.50284 A4 1.62650 0.00001 0.00000 0.00000 0.00000 1.62650 A5 0.54044 -0.00014 0.00000 -0.00005 -0.00005 0.54039 A6 2.08166 0.00000 0.00000 -0.00002 -0.00002 2.08164 A7 2.29103 -0.00054 0.00000 -0.00017 -0.00017 2.29086 A8 1.83317 0.00035 0.00000 0.00001 0.00001 1.83319 A9 1.81018 -0.00015 0.00000 -0.00018 -0.00018 1.81000 A10 1.83322 -0.00001 0.00000 -0.00003 -0.00003 1.83320 A11 2.04662 -0.00003 0.00000 -0.00002 -0.00002 2.04660 A12 2.10671 0.00014 0.00000 0.00006 0.00006 2.10677 A13 2.11867 -0.00003 0.00000 -0.00003 -0.00003 2.11865 A14 2.12079 -0.00004 0.00000 -0.00008 -0.00008 2.12071 D1 2.82284 -0.00005 0.00000 -0.00031 -0.00031 2.82253 D2 0.51912 -0.00018 0.00000 -0.00067 -0.00067 0.51845 D3 -0.26107 0.00011 0.00000 0.00023 0.00023 -0.26085 D4 2.48976 0.00010 0.00000 0.00018 0.00018 2.48994 D5 2.80422 0.00004 0.00000 0.00011 0.00011 2.80433 D6 1.21497 0.00007 0.00000 0.00005 0.00005 1.21502 D7 1.24559 0.00001 0.00000 0.00001 0.00001 1.24560 D8 1.15497 -0.00004 0.00000 -0.00004 -0.00004 1.15493 D9 -0.95447 0.00002 0.00000 0.00001 0.00001 -0.95446 D10 -1.56518 -0.00008 0.00000 -0.00012 -0.00012 -1.56529 D11 1.24563 0.00000 0.00000 -0.00001 -0.00001 1.24562 D12 -2.95764 -0.00018 0.00000 -0.00028 -0.00028 -2.95792 D13 0.46232 0.00002 0.00000 0.00003 0.00003 0.46235 Item Value Threshold Pt 13 Converged? Maximum Force 0.000603 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.000788 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in energy=-4.832413D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.426589( 1) 3 3 H 2 1.074461( 2) 1 151.445( 16) 4 4 H 1 1.079480( 3) 2 92.796( 17) 3 161.719( 30) 0 5 5 H 1 1.079836( 4) 2 143.402( 18) 3 29.705( 31) 0 6 6 H 2 1.070994( 5) 1 93.192( 19) 4 -14.945( 32) 0 7 7 C 2 1.339194( 6) 1 30.962( 20) 4 142.663( 33) 0 8 8 H 7 1.075795( 7) 2 119.269( 21) 1 160.676( 34) 0 9 9 H 1 2.352333( 8) 7 131.257( 22) 2 69.616( 35) 0 10 10 C 1 1.821695( 9) 7 105.034( 23) 2 71.367( 36) 0 11 11 H 10 1.079457( 10) 1 103.705( 24) 7 66.172( 37) 0 12 12 C 10 1.452081( 11) 1 105.034( 25) 7 -54.686( 38) 0 13 13 H 12 1.075806( 12) 10 117.262( 26) 1 -89.685( 39) 0 14 14 C 12 1.339195( 13) 10 120.709( 27) 1 71.369( 40) 0 15 15 H 14 1.074466( 14) 12 121.390( 28) 10 -169.476( 41) 0 16 16 H 14 1.071009( 15) 12 121.508( 29) 10 26.491( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.426589 3 1 0 0.513593 0.000000 3.370353 4 1 0 -1.023779 -0.338203 -0.052655 5 1 0 0.559192 -0.319024 -0.866934 6 1 0 -1.067521 -0.062216 2.486219 7 6 0 0.651225 -0.224947 1.278223 8 1 0 1.726160 -0.267710 1.282806 9 1 0 -0.666967 1.984143 -1.073220 10 6 0 -0.135305 1.810522 -0.149249 11 1 0 0.890416 2.138289 -0.224692 12 6 0 -0.824602 2.237310 1.055434 13 1 0 -1.899080 2.277620 1.020334 14 6 0 -0.209150 2.202361 2.244315 15 1 0 -0.751070 2.353613 3.159696 16 1 0 0.856242 2.275965 2.325447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.426589 0.000000 3 H 3.409260 1.074461 0.000000 4 H 1.079480 2.703545 3.767609 0.000000 5 H 1.079836 3.355856 4.249524 1.780229 0.000000 6 H 2.706429 1.070994 1.812591 2.554205 3.735744 7 C 1.452085 1.339194 2.108685 2.142359 2.149190 8 H 2.167230 2.087951 2.428959 3.057873 2.446595 9 H 2.352333 4.078031 5.007583 2.561671 2.617365 10 C 1.821695 3.151387 4.010817 2.327173 2.352098 11 H 2.327145 3.520570 4.199836 3.134765 2.561361 12 C 2.607579 2.750562 3.486427 2.810836 3.485001 13 H 3.136103 3.282013 4.065849 2.959728 4.043197 14 C 3.151363 2.219766 2.576957 3.520534 4.077696 15 H 4.010896 2.577023 2.680157 4.199934 5.007347 16 H 3.364650 2.433804 2.527698 4.002965 4.124743 6 7 8 9 10 6 H 0.000000 7 C 2.107089 0.000000 8 H 3.048784 1.075795 0.000000 9 H 4.125244 3.485254 4.043359 0.000000 10 C 3.364798 2.607573 3.136061 1.080061 0.000000 11 H 4.003096 2.810845 2.959704 1.780225 1.079457 12 C 2.719187 2.879307 3.582347 2.149444 1.452081 13 H 2.883599 3.582374 4.437337 2.446876 2.167258 14 C 2.433850 2.750527 3.281946 3.356077 2.426549 15 H 2.527834 3.486452 4.065799 4.249843 3.409286 16 H 3.032129 2.719057 2.883425 3.735808 2.706275 11 12 13 14 15 11 H 0.000000 12 C 2.142385 0.000000 13 H 3.057906 1.075806 0.000000 14 C 2.703544 1.339195 2.087980 0.000000 15 H 3.767615 2.108756 2.429110 1.074466 0.000000 16 H 2.554081 2.107051 3.048791 1.071009 1.812582 16 16 H 0.000000 Interatomic angles: C1-C2-H3=151.4451 C2-C1-H4= 92.7959 C2-C1-H5=143.402 H4-C1-H5=111.0637 C1-C2-H6= 93.1917 H3-C2-H6=115.3119 C1-C2-C7= 30.9623 H3-C2-C7=121.383 H6-C2-C7=121.5129 C2-C7-H8=119.2694 C2-C1-H9=117.1445 H4-C1-H9= 88.4588 H5-C1-H9= 91.7042 C2-C1-C10= 94.6994 H4-C1-C10=103.7061 H5-C1-C10=105.445 H9-C1-C10= 26.2667 C1-C10-H11=103.7053 C1-C10-C12=105.0345 H11-C10-C12=114.8222 C10-C12-H13=117.2616 C10-C12-C14=120.7092 H13-C12-C14=119.2712 C12-C14-H15=121.3896 C12-C14-H16=121.5078 H15-C14-H16=115.3094 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877585 1.221646 0.242568 2 6 0 -1.075880 -1.196622 0.274090 3 1 0 -1.326148 -2.129253 -0.197113 4 1 0 -0.845342 1.285878 1.319653 5 1 0 -1.294474 2.120142 -0.187496 6 1 0 -0.779217 -1.267401 1.300739 7 6 0 -1.412562 -0.023893 -0.277990 8 1 0 -1.815433 -0.008457 -1.275382 9 1 0 1.295908 2.119616 0.187361 10 6 0 0.878326 1.221103 -0.242558 11 1 0 0.846109 1.285408 -1.319616 12 6 0 1.412549 -0.024746 0.278025 13 1 0 1.815459 -0.009562 1.275418 14 6 0 1.075132 -1.197247 -0.274092 15 1 0 1.324886 -2.130118 0.196921 16 1 0 0.778366 -1.267705 -1.300749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5789926 4.0174305 2.4608395 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6659859244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.636705614 A.U. after 8 cycles Convg = 0.4419D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 27 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.64D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 58.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005170050 0.031910877 -0.006873599 2 6 0.005523697 -0.033067927 0.001723452 3 1 0.000196692 -0.001712284 0.000167635 4 1 0.000225065 0.000090433 -0.000149452 5 1 -0.000420037 0.000499130 0.000155123 6 1 0.000216939 0.000911818 -0.000264827 7 6 0.001294710 0.001249989 0.005199504 8 1 0.000012911 -0.000480767 0.000113343 9 1 0.000467398 -0.000503941 0.000394196 10 6 0.005220895 -0.032565521 -0.001616129 11 1 -0.000199851 -0.000108880 -0.000120725 12 6 -0.001468499 -0.000389228 0.005290464 13 1 -0.000005177 0.000493928 0.000033068 14 6 -0.005468162 0.032904237 -0.003808128 15 1 -0.000204720 0.001708825 -0.000126270 16 1 -0.000221812 -0.000940690 -0.000117656 ------------------------------------------------------------------- Cartesian Forces: Max 0.033067927 RMS 0.009689859 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.019531( 1) 3 H 2 0.000241( 2) 1 -0.000188( 16) 4 H 1 -0.000234( 3) 2 0.000329( 17) 3 -0.001388( 30) 0 5 H 1 -0.000490( 4) 2 0.000814( 18) 3 -0.000274( 31) 0 6 H 2 -0.000284( 5) 1 -0.000505( 19) 4 -0.001814( 32) 0 7 C 2 -0.026866( 6) 1 -0.025028( 20) 4 0.003233( 33) 0 8 H 7 0.000032( 7) 2 -0.000061( 21) 1 0.000873( 34) 0 9 H 1 -0.000737( 8) 7 -0.000877( 22) 2 0.000709( 35) 0 10 C 1 0.001308( 9) 7 0.141180( 23) 2 0.062779( 36) 0 11 H 10 -0.000215( 10) 1 -0.000069( 24) 7 0.000275( 37) 0 12 C 10 0.014480( 11) 1 0.139662( 25) 7 -0.011957( 38) 0 13 H 12 0.000023( 12) 10 0.000377( 26) 1 -0.000829( 39) 0 14 C 12 -0.007185( 13) 10 0.038969( 27) 1 0.063772( 40) 0 15 H 14 0.000236( 14) 12 -0.000889( 28) 10 -0.002864( 41) 0 16 H 14 -0.000294( 15) 12 -0.000067( 29) 10 -0.001600( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.141179727 RMS 0.034891610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 13 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.34116 B2 0.00142 0.39592 B3 0.00035 -0.00004 0.38227 B4 0.00719 0.00020 0.00328 0.38269 B5 -0.00016 0.00316 0.00057 -0.00009 0.40289 B6 -0.18043 0.00216 0.00618 -0.00827 0.00613 B7 0.00008 0.00119 -0.00035 0.00110 -0.00023 B8 -0.00073 0.00005 0.00049 0.00070 0.00009 B9 0.04103 0.00028 0.00268 0.00194 -0.00222 B10 -0.00083 -0.00001 -0.00057 0.00073 -0.00001 B11 -0.04401 -0.00009 -0.00060 -0.00058 0.00200 B12 -0.00029 -0.00009 0.00040 -0.00001 0.00022 B13 0.01955 -0.00051 0.00099 -0.00010 0.00076 B14 0.00003 0.00047 -0.00001 0.00001 0.00064 B15 0.00214 0.00064 -0.00001 -0.00003 -0.00029 A1 0.01336 -0.00003 0.00082 0.00128 -0.02162 A2 0.00917 -0.00071 -0.00208 -0.01874 0.00195 A3 0.08173 0.00228 -0.01285 0.00310 -0.00012 A4 0.00133 -0.02268 0.00143 -0.00059 -0.00264 A5 0.53638 -0.03415 0.02895 -0.01297 0.03076 A6 -0.00479 -0.00185 -0.00420 0.00125 0.00530 A7 -0.00027 -0.00013 0.00241 0.00132 -0.00056 A8 0.03681 -0.00090 -0.00817 -0.00743 -0.00133 A9 -0.00952 0.00010 0.00158 0.00006 -0.00008 A10 -0.03785 0.00071 -0.00466 0.00209 -0.00561 A11 0.00034 0.00022 0.00063 -0.00026 0.00009 A12 -0.03597 0.00095 -0.00073 0.00020 0.00222 A13 -0.00059 -0.00035 0.00004 -0.00001 -0.00017 A14 -0.00085 -0.00024 -0.00019 0.00007 0.00030 D1 -0.00322 0.00312 0.00918 0.00535 -0.00064 D2 -0.00836 -0.00035 -0.01016 -0.00536 0.00059 D3 0.01845 -0.00089 -0.00213 -0.00016 -0.01478 D4 -0.00012 -0.00226 0.00274 0.00543 0.01687 D5 -0.00046 -0.00086 0.00080 -0.00011 0.00093 D6 -0.00252 -0.00004 -0.00020 -0.00048 -0.00008 D7 0.04141 0.00108 0.00408 -0.00738 -0.01536 D8 -0.00106 0.00000 0.00065 -0.00014 -0.00014 D9 -0.00454 -0.00051 -0.00248 0.00067 -0.00751 D10 0.00160 0.00007 -0.00059 0.00008 -0.00098 D11 -0.04741 -0.00086 -0.00202 -0.00066 -0.00134 D12 -0.00159 -0.00013 -0.00009 -0.00008 -0.00019 D13 0.00364 -0.00009 0.00021 0.00006 -0.00034 B6 B7 B8 B9 B10 B6 0.72805 B7 0.01289 0.38881 B8 0.00206 0.00023 0.19332 B9 -0.04374 -0.00009 -0.08934 0.23010 B10 0.00184 0.00040 -0.00074 0.00578 0.38232 B11 0.05375 -0.00035 -0.00887 0.04998 0.00455 B12 0.00011 -0.00005 0.00080 -0.00017 -0.00035 B13 -0.04072 -0.00004 0.00133 -0.00867 0.00187 B14 -0.00067 -0.00009 -0.00048 0.00108 -0.00004 B15 -0.00096 0.00022 0.00027 -0.00248 0.00057 A1 0.02266 -0.00204 0.00004 0.00030 0.00007 A2 0.02300 0.00474 -0.00050 -0.00039 0.00051 A3 -0.09135 -0.00143 0.00081 -0.01554 -0.00004 A4 0.03458 0.00500 0.00014 0.00828 -0.00013 A5 -0.17870 0.05265 -0.00355 0.01204 0.00058 A6 0.01117 0.00341 0.00016 -0.00102 -0.00039 A7 -0.00685 -0.00090 0.72521 -0.20934 0.01958 A8 0.00520 0.00124 -0.71766 0.52168 -0.02581 A9 0.01193 0.00098 0.00247 0.02864 -0.00955 A10 0.06407 -0.00068 0.00048 0.34769 -0.00987 A11 0.00021 0.00004 0.00008 -0.00063 0.00427 A12 0.03612 0.00010 -0.00464 0.06869 -0.00386 A13 0.00244 0.00030 0.00016 -0.00045 0.00040 A14 0.00011 0.00009 0.00008 0.00023 0.00188 D1 0.00278 0.00010 0.00136 -0.01911 -0.00003 D2 0.01366 -0.00039 -0.00140 0.01589 -0.00001 D3 -0.03763 -0.00217 0.00113 0.03131 0.00028 D4 0.03003 0.00411 0.00093 -0.05372 -0.00188 D5 0.00484 0.00538 -0.00033 -0.00154 0.00073 D6 0.00366 0.00057 -0.04421 0.01840 -0.03346 D7 -0.00964 -0.00018 0.04121 0.12931 0.03241 D8 -0.00004 0.00008 0.00594 -0.01645 -0.00293 D9 0.02197 0.00106 -0.00849 -0.00725 -0.01793 D10 -0.00225 0.00003 0.00251 -0.00131 0.00042 D11 0.06792 0.00089 0.00077 0.13111 -0.00171 D12 0.01830 -0.00007 -0.00031 -0.00546 -0.00186 D13 -0.01168 0.00078 0.00059 0.02795 -0.00149 B11 B12 B13 B14 B15 B11 0.38258 B12 0.00537 0.38878 B13 0.04973 0.00722 0.63665 B14 -0.00022 0.00119 0.00498 0.39591 B15 0.00136 -0.00023 0.00436 0.00316 0.40286 A1 -0.00013 0.00030 -0.00207 -0.00031 -0.00013 A2 0.00005 -0.00001 -0.00155 -0.00001 -0.00014 A3 -0.00024 -0.00005 -0.00211 -0.00008 -0.00022 A4 0.00031 0.00030 -0.00310 -0.00026 0.00020 A5 -0.03479 -0.00085 0.01975 -0.00113 0.00136 A6 -0.00018 -0.00005 -0.00081 -0.00023 0.00027 A7 0.06043 0.00314 0.00246 0.00334 -0.00155 A8 -0.11161 -0.00465 0.05090 -0.00268 -0.00422 A9 -0.03247 -0.00249 0.00892 0.00010 -0.00163 A10 -0.03933 -0.00143 0.05872 -0.00211 -0.00270 A11 0.03670 -0.00126 -0.04068 0.00143 -0.00468 A12 0.07459 -0.02387 0.04403 0.00822 -0.01121 A13 0.00478 -0.00212 0.03888 0.00111 -0.02122 A14 -0.00319 0.00536 0.04043 -0.02187 0.00083 D1 0.00147 -0.00043 0.00554 -0.00015 -0.00026 D2 -0.00149 0.00042 0.00308 0.00005 0.00014 D3 0.00533 0.00087 -0.01124 -0.00004 -0.00045 D4 0.00397 -0.00143 -0.00051 0.00009 0.00081 D5 -0.00118 -0.00001 0.00090 -0.00001 0.00094 D6 0.05366 -0.00272 0.01609 0.00254 0.00074 D7 -0.10776 0.00384 0.01766 -0.00332 -0.00342 D8 0.03505 0.00439 -0.00181 -0.00069 0.00175 D9 0.00050 -0.00507 0.02143 0.00180 -0.00895 D10 0.00548 -0.00617 -0.01051 0.00135 -0.00241 D11 0.01056 0.00650 0.05843 -0.00087 -0.01145 D12 -0.01626 -0.00016 0.00180 0.00485 0.00355 D13 0.01363 -0.00082 -0.01102 -0.00519 -0.01281 A1 A2 A3 A4 A5 A1 0.27027 A2 0.00102 0.26795 A3 0.00594 0.07314 0.26096 A4 0.12164 0.00120 -0.00026 0.27085 A5 -0.17240 0.17436 -0.06268 0.13161 2.87854 A6 -0.00397 -0.01958 0.00688 0.01789 -0.27327 A7 -0.00013 0.00093 -0.00622 -0.00004 0.00446 A8 0.00792 0.01026 0.04768 0.02291 -0.16956 A9 0.00041 -0.00269 0.00495 -0.00018 -0.01784 A10 0.00487 0.01085 -0.01104 0.02793 -0.22417 A11 -0.00009 -0.00056 0.00081 0.00015 -0.00369 A12 -0.00069 -0.00075 -0.00254 -0.00056 -0.06536 A13 0.00126 0.00010 0.00004 -0.00008 0.00208 A14 -0.00085 0.00001 0.00026 -0.00093 -0.00232 D1 -0.00028 -0.06237 -0.01172 -0.00501 -0.01562 D2 0.00094 0.06102 0.01078 0.00110 0.00443 D3 0.00740 -0.00090 -0.00151 -0.00798 -0.00724 D4 -0.00730 0.06773 -0.02934 0.01161 0.12497 D5 -0.00216 0.00100 0.00279 0.00015 0.04883 D6 0.00013 -0.00151 0.00266 0.00020 0.00101 D7 0.00304 0.00248 0.05488 0.03096 -0.12670 D8 0.00005 0.00049 0.00026 -0.00014 -0.00099 D9 -0.00144 0.00423 -0.00264 0.00892 0.05374 D10 -0.00018 0.00047 -0.00035 0.00074 -0.00197 D11 0.00188 0.00067 -0.00039 0.00887 -0.05159 D12 0.00093 0.00035 0.00010 0.00289 0.01517 D13 0.00028 -0.00053 -0.00099 -0.00017 0.01103 A6 A7 A8 A9 A10 A6 0.29730 A7 0.00057 4.73692 A8 -0.00086 -4.76334 6.04421 A9 -0.00162 -0.05396 0.02553 0.22708 A10 -0.00252 -0.07824 0.87011 0.02552 1.20861 A11 0.00030 -0.00833 0.00665 -0.01117 -0.01150 A12 -0.00307 0.05838 0.04211 0.00159 0.12549 A13 0.00030 0.00759 -0.01257 0.00044 -0.01057 A14 -0.00058 -0.00336 -0.00427 -0.00010 -0.00785 D1 0.00245 -0.00712 0.02007 0.00415 -0.02816 D2 -0.00099 0.00703 -0.05923 -0.00469 0.00416 D3 -0.00140 -0.00410 0.13538 0.00251 0.15407 D4 -0.01404 -0.00257 -0.04969 -0.02959 -0.10291 D5 -0.02288 0.00045 -0.01350 0.00045 -0.00877 D6 -0.00123 -0.16101 0.17332 0.09279 -0.11166 D7 -0.00053 0.16634 0.25370 -0.07428 0.47249 D8 0.00020 -0.12004 0.13484 -0.00811 -0.05380 D9 0.00208 0.16049 -0.20963 0.06506 -0.05098 D10 -0.00017 -0.01157 0.02048 -0.01179 0.01008 D11 -0.00021 -0.01130 0.39309 -0.01171 0.40828 D12 0.00063 -0.00062 -0.04175 0.00152 -0.06826 D13 0.00057 -0.00386 0.13500 0.00504 0.11732 A11 A12 A13 A14 D1 A11 0.29607 A12 0.14347 0.46297 A13 0.00457 0.02249 0.26857 A14 -0.02017 -0.01852 0.11346 0.26946 D1 -0.00054 -0.00503 0.00051 0.00152 0.11319 D2 0.00011 -0.00053 0.00008 -0.00023 -0.07829 D3 -0.00062 -0.00232 0.00094 -0.00020 -0.00752 D4 -0.00049 0.01135 -0.00165 -0.00057 -0.07197 D5 0.00030 -0.00296 0.00005 -0.00070 0.01801 D6 -0.00767 0.04273 0.00821 0.00151 0.00071 D7 0.00685 -0.06977 -0.00971 -0.01135 0.05435 D8 0.01741 -0.00101 0.00047 0.00133 0.00139 D9 -0.02583 -0.00275 0.00849 -0.00929 0.01030 D10 0.02656 0.03218 -0.00289 0.00381 -0.00018 D11 -0.02490 0.07623 0.00261 -0.01048 -0.00419 D12 0.00655 -0.04474 -0.01550 -0.02361 -0.00022 D13 0.01013 0.02561 0.02683 0.01085 -0.00021 D2 D3 D4 D5 D6 D2 0.07767 D3 0.00091 0.17680 D4 0.04292 -0.17498 0.44421 D5 -0.00325 0.04048 -0.06646 0.09658 D6 -0.00062 0.00088 -0.00108 0.00042 0.72405 D7 -0.06264 0.16350 -0.34057 -0.00789 -0.73000 D8 -0.00125 -0.00035 -0.00064 -0.00054 0.19936 D9 0.00258 0.07537 -0.09077 -0.00148 0.21732 D10 0.00029 -0.00052 0.00064 -0.00146 -0.00111 D11 -0.00381 0.08266 -0.07051 -0.00496 0.00173 D12 -0.00001 0.00178 -0.00058 -0.00041 -0.00543 D13 0.00140 0.00079 -0.00259 0.00013 -0.00026 D7 D8 D9 D10 D11 D7 1.34972 D8 -0.19730 0.25176 D9 -0.03096 -0.13237 0.45327 D10 0.00714 0.00339 -0.00303 0.10106 D11 0.24913 0.00743 0.18070 -0.07928 0.49029 D12 -0.00939 -0.00232 0.02208 -0.02621 0.00928 D13 0.06978 -0.00002 0.06348 -0.03317 0.17332 D12 D13 D12 0.11070 D13 -0.01600 0.12996 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 136.42789 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.58559 0.00000 0.00000 0.00000 0.00000 4.58559 B2 2.03044 0.00000 0.00000 0.00000 0.00000 2.03044 B3 2.03992 0.00000 0.00000 0.00000 0.00000 2.03992 B4 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 B5 2.02389 0.00000 0.00000 0.00000 0.00000 2.02389 B6 2.53071 0.00000 0.00000 0.00000 0.00000 2.53071 B7 2.03296 0.00000 0.00000 0.00000 0.00000 2.03296 B8 4.44526 0.00000 0.00000 0.00000 0.00000 4.44526 B9 3.44250 0.00000 0.00000 0.00000 0.00000 3.44250 B10 2.03988 0.00000 0.00000 0.00000 0.00000 2.03988 B11 2.74404 0.00000 0.00000 0.00000 0.00000 2.74404 B12 2.03298 0.00000 0.00000 0.00000 0.00000 2.03298 B13 2.53071 0.00000 0.00000 0.00000 0.00000 2.53071 B14 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 B15 2.02391 0.00000 0.00000 0.00000 0.00000 2.02391 A1 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 A2 1.61959 0.00000 0.00000 0.00000 0.00000 1.61959 A3 2.50284 0.00000 0.00000 0.00000 0.00000 2.50284 A4 1.62650 0.00000 0.00000 0.00000 0.00000 1.62650 A5 0.54039 0.00000 0.00000 0.00000 0.00000 0.54040 A6 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A7 2.29086 0.00000 0.00000 0.00000 0.00000 2.29086 A8 1.83319 0.00000 0.00000 0.00000 0.00000 1.83319 A9 1.81000 0.00000 0.00000 0.00000 0.00000 1.81000 A10 1.83320 0.00000 0.00000 0.00000 0.00000 1.83320 A11 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 A12 2.10677 0.00000 0.00000 0.00000 0.00000 2.10677 A13 2.11865 0.00000 0.00000 0.00000 0.00000 2.11865 A14 2.12071 0.00000 0.00000 0.00000 0.00000 2.12071 D1 2.82253 0.00000 0.00000 0.00000 0.00000 2.82253 D2 0.51845 0.00000 0.00000 0.00000 0.00000 0.51846 D3 -0.26085 0.00000 0.00000 0.00000 0.00000 -0.26085 D4 2.48994 0.00000 0.00000 0.00000 0.00000 2.48994 D5 2.80433 0.00000 0.00000 0.00000 0.00000 2.80433 D6 1.21502 0.00000 0.00000 0.00000 0.00000 1.21502 D7 1.24560 0.00000 0.00000 0.00000 0.00000 1.24560 D8 1.15493 0.00000 0.00000 0.00000 0.00000 1.15493 D9 -0.95446 0.00000 0.00000 0.00000 0.00000 -0.95446 D10 -1.56529 0.00000 0.00000 0.00000 0.00000 -1.56529 D11 1.24562 0.00000 0.00000 0.00000 0.00000 1.24562 D12 -2.95792 0.00000 0.00000 0.00000 0.00000 -2.95792 D13 0.46235 0.00000 0.00000 0.00000 0.00000 0.46235 Item Value Threshold Pt 13 Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in energy=-1.948265D-12 Optimization completed. -- Optimized point # 13 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4266 -DE/DX = 0.0195 ! ! B2 1.0745 -DE/DX = 0.0002 ! ! B3 1.0795 -DE/DX = -0.0002 ! ! B4 1.0798 -DE/DX = -0.0005 ! ! B5 1.071 -DE/DX = -0.0003 ! ! B6 1.3392 -DE/DX = -0.0269 ! ! B7 1.0758 -DE/DX = 0.0 ! ! B8 2.3523 -DE/DX = -0.0007 ! ! B9 1.8217 -DE/DX = 0.0013 ! ! B10 1.0795 -DE/DX = -0.0002 ! ! B11 1.4521 -DE/DX = 0.0145 ! ! B12 1.0758 -DE/DX = 0.0 ! ! B13 1.3392 -DE/DX = -0.0072 ! ! B14 1.0745 -DE/DX = 0.0002 ! ! B15 1.071 -DE/DX = -0.0003 ! ! A1 151.4453 -DE/DX = -0.0002 ! ! A2 92.7959 -DE/DX = 0.0003 ! ! A3 143.402 -DE/DX = 0.0008 ! ! A4 93.1917 -DE/DX = -0.0005 ! ! A5 30.9624 -DE/DX = -0.025 ! ! A6 119.2694 -DE/DX = -0.0001 ! ! A7 131.2568 -DE/DX = -0.0009 ! ! A8 105.034 -DE/DX = 0.1412 ! ! A9 103.7053 -DE/DX = -0.0001 ! ! A10 105.0345 -DE/DX = 0.1397 ! ! A11 117.2616 -DE/DX = 0.0004 ! ! A12 120.7092 -DE/DX = 0.039 ! ! A13 121.3896 -DE/DX = -0.0009 ! ! A14 121.5079 -DE/DX = -0.0001 ! ! D1 161.7191 -DE/DX = -0.0014 ! ! D2 29.7054 -DE/DX = -0.0003 ! ! D3 -14.9455 -DE/DX = -0.0018 ! ! D4 142.6631 -DE/DX = 0.0032 ! ! D5 160.6763 -DE/DX = 0.0009 ! ! D6 69.6157 -DE/DX = 0.0007 ! ! D7 71.3674 -DE/DX = 0.0628 ! ! D8 66.1725 -DE/DX = 0.0003 ! ! D9 -54.6863 -DE/DX = -0.012 ! ! D10 -89.6847 -DE/DX = -0.0008 ! ! D11 71.3687 -DE/DX = 0.0638 ! ! D12 -169.4763 -DE/DX = -0.0029 ! ! D13 26.4909 -DE/DX = -0.0016 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.72467 NET REACTION COORDINATE UP TO THIS POINT = 1.29535 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.428523( 1) 3 3 H 2 1.074173( 2) 1 151.537( 16) 4 4 H 1 1.079922( 3) 2 92.680( 17) 3 162.275( 30) 0 5 5 H 1 1.080007( 4) 2 142.995( 18) 3 31.474( 31) 0 6 6 H 2 1.071018( 5) 1 93.096( 19) 4 -15.892( 32) 0 7 7 C 2 1.336763( 6) 1 31.021( 20) 4 142.335( 33) 0 8 8 H 7 1.075597( 7) 2 119.326( 21) 1 160.841( 34) 0 9 9 H 1 2.343265( 8) 7 131.548( 22) 2 69.827( 35) 0 10 10 C 1 1.807004( 9) 7 105.267( 23) 2 71.609( 36) 0 11 11 H 10 1.079965( 10) 1 104.127( 24) 7 66.138( 37) 0 12 12 C 10 1.456213( 11) 1 105.265( 25) 7 -54.694( 38) 0 13 13 H 12 1.075579( 12) 10 117.221( 26) 1 -89.624( 39) 0 14 14 C 12 1.336768( 13) 10 120.743( 27) 1 71.609( 40) 0 15 15 H 14 1.074166( 14) 12 121.504( 28) 10 -169.017( 41) 0 16 16 H 14 1.071001( 15) 12 121.610( 29) 10 25.777( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.428523 3 1 0 0.511935 0.000000 3.372859 4 1 0 -1.027533 -0.328417 -0.050486 5 1 0 0.554408 -0.339393 -0.862472 6 1 0 -1.068908 -0.034207 2.486372 7 6 0 0.647594 -0.234941 1.282941 8 1 0 1.721381 -0.297104 1.287979 9 1 0 -0.630657 1.979889 -1.083145 10 6 0 -0.102962 1.797047 -0.159010 11 1 0 0.926517 2.114316 -0.235421 12 6 0 -0.787504 2.249788 1.043897 13 1 0 -1.860789 2.309138 1.006391 14 6 0 -0.174532 2.219269 2.231450 15 1 0 -0.713989 2.382212 3.145926 16 1 0 0.892282 2.265725 2.313869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.428523 0.000000 3 H 3.411488 1.074173 0.000000 4 H 1.079922 2.703548 3.767906 0.000000 5 H 1.080007 3.354580 4.249120 1.778196 0.000000 6 H 2.706618 1.071018 1.812758 2.554197 3.734040 7 C 1.456198 1.336763 2.107453 2.143086 2.149975 8 H 2.170326 2.086208 2.428529 3.057614 2.447051 9 H 2.343265 4.080380 5.008138 2.559721 2.613837 10 C 1.807004 3.152033 4.010184 2.320390 2.343367 11 H 2.320385 3.524963 4.202605 3.133601 2.559755 12 C 2.602197 2.756610 3.489147 2.811126 3.484082 13 H 3.131689 3.288938 4.069657 2.961081 4.042343 14 C 3.151981 2.234827 2.588282 3.524989 4.080497 15 H 4.010183 2.588316 2.688740 4.202722 5.008315 16 H 3.359116 2.437790 2.529749 4.000680 4.121885 6 7 8 9 10 6 H 0.000000 7 C 2.105925 0.000000 8 H 3.048110 1.075597 0.000000 9 H 4.121904 3.483929 4.042154 0.000000 10 C 3.359254 2.602217 3.131689 1.079777 0.000000 11 H 4.000753 2.811090 2.960997 1.778060 1.079965 12 C 2.715981 2.879327 3.583398 2.149826 1.456213 13 H 2.882479 3.583407 4.438889 2.446996 2.170335 14 C 2.437836 2.756575 3.288884 3.354384 2.428517 15 H 2.529833 3.489142 4.069611 4.248982 3.411507 16 H 3.027492 2.715882 2.882351 3.733730 2.706529 11 12 13 14 15 11 H 0.000000 12 C 2.143099 0.000000 13 H 3.057634 1.075579 0.000000 14 C 2.703475 1.336768 2.086219 0.000000 15 H 3.767829 2.107479 2.428601 1.074166 0.000000 16 H 2.554011 2.105887 3.048078 1.071001 1.812732 16 16 H 0.000000 Interatomic angles: C1-C2-H3=151.5374 C2-C1-H4= 92.6795 C2-C1-H5=142.9948 H4-C1-H5=110.8262 C1-C2-H6= 93.0962 H3-C2-H6=115.351 C1-C2-C7= 31.0205 H3-C2-C7=121.5012 H6-C2-C7=121.6123 C2-C7-H8=119.3259 C2-C1-H9=117.5316 H4-C1-H9= 88.8118 H5-C1-H9= 91.9796 C2-C1-C10= 95.0484 H4-C1-C10=104.1291 H5-C1-C10=105.7533 H9-C1-C10= 26.3264 C1-C10-H11=104.1268 C1-C10-C12=105.2651 H11-C10-C12=114.533 C10-C12-H13=117.2215 C10-C12-C14=120.7432 H13-C12-C14=119.3279 C12-C14-H15=121.5039 C12-C14-H16=121.6097 H15-C14-H16=115.3504 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870583 1.222372 -0.241315 2 6 0 1.082996 -1.196602 -0.275570 3 1 0 1.330192 -2.129634 0.195803 4 1 0 0.845442 1.286112 -1.319061 5 1 0 1.293398 2.119317 0.186623 6 1 0 0.776631 -1.267083 -1.299412 7 6 0 1.412527 -0.025401 0.278175 8 1 0 1.816825 -0.009070 1.274762 9 1 0 -1.293672 2.118970 -0.186493 10 6 0 -0.870783 1.222264 0.241293 11 1 0 -0.845604 1.285925 1.319086 12 6 0 -1.412532 -0.025608 -0.278208 13 1 0 -1.816856 -0.009345 -1.274767 14 6 0 -1.082803 -1.196737 0.275581 15 1 0 -1.329896 -2.129848 -0.195674 16 1 0 -0.776391 -1.267073 1.299401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5778494 4.0146716 2.4592905 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6592701148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.638668967 A.U. after 13 cycles Convg = 0.3536D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.91D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 57.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004588646 0.031849256 -0.006764114 2 6 0.004597731 -0.033385862 0.002237395 3 1 0.000287844 -0.001967804 0.000347953 4 1 0.000262530 0.000265687 -0.000117107 5 1 -0.000343469 0.000594769 0.000072344 6 1 0.000364385 0.000811161 -0.000270031 7 6 0.001314681 0.001316046 0.004530129 8 1 0.000147539 -0.000537338 0.000081399 9 1 0.000258795 -0.000549910 0.000044068 10 6 0.004807184 -0.032544599 -0.000831401 11 1 -0.000288179 -0.000290416 -0.000075976 12 6 -0.001429826 -0.000512053 0.004649557 13 1 -0.000161219 0.000544153 -0.000017261 14 6 -0.004584901 0.033256800 -0.003748892 15 1 -0.000299166 0.001994008 -0.000005808 16 1 -0.000345283 -0.000843898 -0.000132255 ------------------------------------------------------------------- Cartesian Forces: Max 0.033385862 RMS 0.009688441 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.019764( 1) 3 H 2 0.000443( 2) 1 -0.000177( 16) 4 H 1 -0.000325( 3) 2 0.000270( 17) 3 -0.001501( 30) 0 5 H 1 -0.000421( 4) 2 0.000895( 18) 3 -0.000403( 31) 0 6 H 2 -0.000404( 5) 1 -0.000503( 19) 4 -0.001615( 32) 0 7 C 2 -0.026702( 6) 1 -0.026483( 20) 4 0.003469( 33) 0 8 H 7 0.000179( 7) 2 0.000020( 21) 1 0.000946( 34) 0 9 H 1 -0.000555( 8) 7 0.000741( 22) 2 0.000626( 35) 0 10 C 1 0.001741( 9) 7 0.142953( 23) 2 0.064008( 36) 0 11 H 10 -0.000355( 10) 1 -0.000377( 24) 7 0.000228( 37) 0 12 C 10 0.014529( 11) 1 0.142788( 25) 7 -0.012646( 38) 0 13 H 12 0.000192( 12) 10 0.000327( 26) 1 -0.000921( 39) 0 14 C 12 -0.006637( 13) 10 0.040076( 27) 1 0.065101( 40) 0 15 H 14 0.000448( 14) 12 -0.001004( 28) 10 -0.003293( 41) 0 16 H 14 -0.000391( 15) 12 -0.000123( 29) 10 -0.001434( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.142953007 RMS 0.035531613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 14 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.33654 B2 0.00134 0.39652 B3 0.00044 -0.00004 0.38121 B4 0.00715 0.00020 0.00334 0.38219 B5 -0.00029 0.00318 0.00057 -0.00009 0.40283 B6 -0.18050 0.00230 0.00604 -0.00817 0.00632 B7 0.00009 0.00120 -0.00035 0.00110 -0.00023 B8 -0.00056 0.00005 0.00049 0.00070 0.00009 B9 0.04111 0.00027 0.00279 0.00204 -0.00239 B10 -0.00080 -0.00001 -0.00059 0.00074 -0.00001 B11 -0.04053 -0.00008 -0.00057 -0.00058 0.00195 B12 -0.00029 -0.00009 0.00040 -0.00001 0.00022 B13 0.01836 -0.00047 0.00094 -0.00011 0.00085 B14 0.00004 0.00046 -0.00001 0.00001 0.00064 B15 0.00209 0.00064 -0.00001 -0.00003 -0.00029 A1 0.01353 -0.00011 0.00087 0.00127 -0.02166 A2 0.00939 -0.00072 -0.00215 -0.01863 0.00197 A3 0.08185 0.00230 -0.01250 0.00304 -0.00012 A4 0.00138 -0.02274 0.00142 -0.00059 -0.00268 A5 0.52668 -0.03415 0.02885 -0.01264 0.03107 A6 -0.00495 -0.00186 -0.00419 0.00125 0.00532 A7 -0.00092 -0.00014 0.00242 0.00134 -0.00056 A8 0.04233 -0.00103 -0.00834 -0.00769 -0.00204 A9 -0.00885 0.00011 0.00173 0.00004 -0.00010 A10 -0.02781 0.00067 -0.00453 0.00224 -0.00649 A11 0.00036 0.00021 0.00066 -0.00026 0.00009 A12 -0.03266 0.00091 -0.00071 0.00020 0.00218 A13 -0.00054 -0.00035 0.00005 -0.00001 -0.00018 A14 -0.00072 -0.00025 -0.00019 0.00007 0.00027 D1 -0.00284 0.00295 0.00949 0.00533 -0.00092 D2 -0.00769 -0.00035 -0.01045 -0.00534 0.00057 D3 0.01833 -0.00056 -0.00215 -0.00018 -0.01470 D4 -0.00141 -0.00242 0.00216 0.00570 0.01705 D5 -0.00060 -0.00087 0.00075 -0.00007 0.00094 D6 -0.00234 -0.00004 -0.00022 -0.00047 -0.00008 D7 0.04532 0.00110 0.00471 -0.00779 -0.01608 D8 -0.00106 0.00000 0.00065 -0.00013 -0.00014 D9 -0.00278 -0.00040 -0.00238 0.00066 -0.00771 D10 0.00159 0.00007 -0.00058 0.00009 -0.00097 D11 -0.04166 -0.00084 -0.00195 -0.00066 -0.00166 D12 -0.00149 -0.00013 -0.00008 -0.00006 -0.00021 D13 0.00349 -0.00008 0.00020 0.00006 -0.00032 B6 B7 B8 B9 B10 B6 0.74037 B7 0.01287 0.38926 B8 0.00179 0.00023 0.19599 B9 -0.04393 -0.00008 -0.09111 0.23503 B10 0.00177 0.00040 -0.00074 0.00594 0.38111 B11 0.04973 -0.00035 -0.00862 0.04998 0.00460 B12 0.00010 -0.00005 0.00080 -0.00015 -0.00035 B13 -0.03738 -0.00004 0.00114 -0.00866 0.00183 B14 -0.00063 -0.00009 -0.00048 0.00107 -0.00004 B15 -0.00083 0.00022 0.00025 -0.00264 0.00057 A1 0.02244 -0.00203 0.00004 0.00042 0.00007 A2 0.02293 0.00472 -0.00045 -0.00083 0.00049 A3 -0.09165 -0.00140 0.00086 -0.01627 -0.00005 A4 0.03471 0.00501 0.00014 0.00838 -0.00013 A5 -0.17595 0.05231 -0.00320 0.01100 0.00064 A6 0.01147 0.00356 0.00012 -0.00099 -0.00041 A7 -0.00593 -0.00092 0.72318 -0.21227 0.01991 A8 -0.00658 0.00130 -0.71484 0.52189 -0.02610 A9 0.01088 0.00098 0.00263 0.02837 -0.00924 A10 0.04991 -0.00068 0.00098 0.34557 -0.00983 A11 0.00018 0.00004 0.00013 -0.00067 0.00425 A12 0.03336 0.00012 -0.00453 0.06918 -0.00386 A13 0.00202 0.00030 0.00014 -0.00023 0.00043 A14 -0.00009 0.00011 0.00007 0.00068 0.00187 D1 0.00249 0.00009 0.00142 -0.01916 -0.00001 D2 0.01286 -0.00040 -0.00141 0.01624 -0.00002 D3 -0.03664 -0.00214 0.00110 0.03064 0.00027 D4 0.03089 0.00406 0.00090 -0.05303 -0.00204 D5 0.00475 0.00530 -0.00034 -0.00154 0.00072 D6 0.00340 0.00057 -0.04454 0.01869 -0.03320 D7 -0.01813 -0.00021 0.04176 0.12746 0.03237 D8 -0.00004 0.00007 0.00618 -0.01698 -0.00303 D9 0.01899 0.00102 -0.00887 -0.00742 -0.01768 D10 -0.00227 0.00003 0.00229 -0.00104 0.00046 D11 0.05950 0.00087 0.00069 0.13040 -0.00160 D12 0.01697 -0.00005 -0.00025 -0.00496 -0.00184 D13 -0.01113 0.00077 0.00056 0.02738 -0.00151 B11 B12 B13 B14 B15 B11 0.37672 B12 0.00531 0.38930 B13 0.04680 0.00724 0.64621 B14 -0.00029 0.00120 0.00505 0.39653 B15 0.00127 -0.00023 0.00441 0.00318 0.40287 A1 -0.00014 0.00030 -0.00228 -0.00031 -0.00012 A2 0.00006 -0.00002 -0.00155 -0.00002 -0.00013 A3 -0.00042 -0.00007 -0.00203 -0.00009 -0.00022 A4 0.00036 0.00031 -0.00303 -0.00026 0.00017 A5 -0.03240 -0.00087 0.01796 -0.00105 0.00130 A6 -0.00020 -0.00005 -0.00078 -0.00023 0.00026 A7 0.06010 0.00313 0.00316 0.00339 -0.00151 A8 -0.10206 -0.00463 0.04419 -0.00277 -0.00513 A9 -0.03181 -0.00248 0.00834 0.00011 -0.00162 A10 -0.03346 -0.00140 0.05006 -0.00225 -0.00344 A11 0.03657 -0.00145 -0.04085 0.00144 -0.00470 A12 0.07400 -0.02393 0.04051 0.00812 -0.01153 A13 0.00504 -0.00212 0.03888 0.00102 -0.02135 A14 -0.00302 0.00536 0.04031 -0.02203 0.00069 D1 0.00120 -0.00043 0.00506 -0.00015 -0.00027 D2 -0.00121 0.00044 0.00287 0.00005 0.00014 D3 0.00501 0.00086 -0.01062 -0.00003 -0.00043 D4 0.00391 -0.00140 -0.00010 0.00008 0.00081 D5 -0.00116 -0.00002 0.00093 -0.00001 0.00093 D6 0.05338 -0.00267 0.01579 0.00252 0.00072 D7 -0.10230 0.00376 0.01431 -0.00328 -0.00372 D8 0.03503 0.00436 -0.00181 -0.00069 0.00176 D9 0.00120 -0.00505 0.02081 0.00192 -0.00917 D10 0.00562 -0.00614 -0.01035 0.00136 -0.00241 D11 0.01356 0.00639 0.05345 -0.00087 -0.01223 D12 -0.01496 -0.00019 0.00142 0.00457 0.00318 D13 0.01339 -0.00082 -0.01025 -0.00482 -0.01273 A1 A2 A3 A4 A5 A1 0.27007 A2 0.00106 0.26802 A3 0.00598 0.07083 0.26134 A4 0.12167 0.00117 -0.00030 0.27117 A5 -0.17183 0.17465 -0.06365 0.13223 2.83237 A6 -0.00400 -0.01964 0.00691 0.01791 -0.27242 A7 -0.00015 0.00082 -0.00645 -0.00006 0.00328 A8 0.00907 0.01096 0.04928 0.02333 -0.15791 A9 0.00041 -0.00292 0.00506 -0.00019 -0.01708 A10 0.00558 0.01069 -0.01200 0.02836 -0.21676 A11 -0.00006 -0.00058 0.00080 0.00016 -0.00361 A12 -0.00036 -0.00076 -0.00257 -0.00048 -0.06054 A13 0.00120 0.00009 0.00000 -0.00010 0.00159 A14 -0.00087 0.00001 0.00024 -0.00095 -0.00199 D1 0.00033 -0.06383 -0.01119 -0.00332 -0.01736 D2 0.00096 0.06248 0.01022 0.00108 0.00475 D3 0.00608 -0.00100 -0.00157 -0.00827 -0.00807 D4 -0.00655 0.06949 -0.02979 0.01022 0.12681 D5 -0.00281 0.00097 0.00266 0.00040 0.04783 D6 0.00012 -0.00150 0.00261 0.00018 0.00125 D7 0.00309 0.00138 0.05709 0.03116 -0.12858 D8 0.00004 0.00058 0.00026 -0.00015 -0.00094 D9 -0.00204 0.00425 -0.00279 0.00892 0.04626 D10 -0.00020 0.00044 -0.00039 0.00070 -0.00200 D11 0.00207 0.00068 -0.00050 0.00900 -0.05159 D12 0.00090 0.00035 -0.00001 0.00283 0.01430 D13 0.00025 -0.00054 -0.00102 -0.00016 0.01000 A6 A7 A8 A9 A10 A6 0.29714 A7 0.00066 4.67037 A8 -0.00116 -4.69937 5.99442 A9 -0.00163 -0.05526 0.02797 0.22959 A10 -0.00260 -0.08097 0.88951 0.02752 1.22389 A11 0.00029 -0.00847 0.00682 -0.01136 -0.01145 A12 -0.00303 0.05816 0.05144 0.00222 0.12615 A13 0.00028 0.00756 -0.01162 0.00044 -0.00881 A14 -0.00056 -0.00334 -0.00206 -0.00004 -0.00599 D1 0.00235 -0.00728 0.02365 0.00420 -0.02742 D2 -0.00089 0.00705 -0.05913 -0.00468 0.00520 D3 -0.00113 -0.00401 0.13212 0.00235 0.14970 D4 -0.01402 -0.00247 -0.05088 -0.03013 -0.10072 D5 -0.02247 0.00046 -0.01376 0.00048 -0.00885 D6 -0.00127 -0.16035 0.17330 0.09379 -0.11199 D7 -0.00065 0.16490 0.25984 -0.07408 0.47993 D8 0.00022 -0.12078 0.13549 -0.00828 -0.05499 D9 0.00197 0.16152 -0.21317 0.06577 -0.05377 D10 -0.00016 -0.01095 0.01995 -0.01117 0.01045 D11 -0.00032 -0.01156 0.40018 -0.01066 0.41346 D12 0.00061 -0.00097 -0.03859 0.00167 -0.06206 D13 0.00056 -0.00383 0.13137 0.00488 0.11458 A11 A12 A13 A14 D1 A11 0.29586 A12 0.14378 0.45775 A13 0.00447 0.02332 0.26897 A14 -0.02001 -0.01823 0.11440 0.26999 D1 -0.00059 -0.00477 0.00049 0.00150 0.11511 D2 0.00017 -0.00043 0.00011 -0.00021 -0.08068 D3 -0.00059 -0.00188 0.00086 -0.00014 -0.00761 D4 -0.00048 0.01025 -0.00155 -0.00065 -0.07197 D5 0.00029 -0.00296 0.00007 -0.00067 0.01792 D6 -0.00766 0.04254 0.00812 0.00147 0.00066 D7 0.00690 -0.06180 -0.00944 -0.00995 0.05597 D8 0.01737 -0.00100 0.00048 0.00133 0.00138 D9 -0.02572 0.00392 0.00769 -0.00806 0.00940 D10 0.02633 0.03188 -0.00266 0.00357 -0.00019 D11 -0.02436 0.08207 0.00256 -0.00800 -0.00396 D12 0.00659 -0.04152 -0.01502 -0.02176 -0.00022 D13 0.01010 0.02624 0.02509 0.01051 -0.00032 D2 D3 D4 D5 D6 D2 0.08009 D3 0.00086 0.17581 D4 0.04347 -0.17370 0.44335 D5 -0.00298 0.04112 -0.06641 0.09641 D6 -0.00056 0.00082 -0.00097 0.00044 0.71019 D7 -0.06350 0.15828 -0.33903 -0.00783 -0.71600 D8 -0.00123 -0.00036 -0.00060 -0.00051 0.19751 D9 0.00245 0.07167 -0.08590 -0.00141 0.21496 D10 0.00030 -0.00055 0.00071 -0.00142 -0.00125 D11 -0.00355 0.07901 -0.06781 -0.00493 0.00161 D12 0.00009 0.00152 -0.00041 -0.00041 -0.00546 D13 0.00137 0.00061 -0.00216 0.00017 -0.00038 D7 D8 D9 D10 D11 D7 1.33082 D8 -0.19547 0.25088 D9 -0.04026 -0.13181 0.43435 D10 0.00720 0.00337 -0.00314 0.10117 D11 0.24699 0.00743 0.16894 -0.08043 0.48305 D12 -0.00863 -0.00232 0.02034 -0.02669 0.01112 D13 0.06676 -0.00010 0.06038 -0.03383 0.16957 D12 D13 D12 0.10935 D13 -0.01556 0.12879 ANGLE THETA= 137.45966 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.58924 0.00009 0.00000 0.00013 0.00013 4.58938 B2 2.02989 0.00020 0.00000 0.00025 0.00025 2.03014 B3 2.04076 -0.00006 0.00000 -0.00009 -0.00009 2.04067 B4 2.04092 0.00010 0.00000 0.00012 0.00012 2.04104 B5 2.02393 -0.00011 0.00000 -0.00015 -0.00015 2.02378 B6 2.52612 0.00018 0.00000 0.00015 0.00015 2.52627 B7 2.03258 0.00015 0.00000 0.00018 0.00018 2.03277 B8 4.42813 0.00019 0.00000 -0.00003 -0.00003 4.42810 B9 3.41474 -0.00003 0.00000 -0.00030 -0.00030 3.41445 B10 2.04084 -0.00013 0.00000 -0.00016 -0.00016 2.04068 B11 2.75184 -0.00015 0.00000 -0.00006 -0.00006 2.75178 B12 2.03255 0.00017 0.00000 0.00021 0.00021 2.03276 B13 2.52612 0.00021 0.00000 0.00015 0.00015 2.52627 B14 2.02988 0.00021 0.00000 0.00026 0.00026 2.03014 B15 2.02390 -0.00009 0.00000 -0.00012 -0.00012 2.02378 A1 2.64483 -0.00010 0.00000 -0.00012 -0.00012 2.64471 A2 1.61756 -0.00005 0.00000 -0.00007 -0.00007 1.61749 A3 2.49573 0.00000 0.00000 -0.00006 -0.00006 2.49567 A4 1.62484 -0.00004 0.00000 -0.00007 -0.00007 1.62477 A5 0.54141 -0.00018 0.00000 -0.00004 -0.00004 0.54137 A6 2.08263 -0.00001 0.00000 -0.00002 -0.00002 2.08261 A7 2.29595 0.00039 0.00000 0.00018 0.00018 2.29613 A8 1.83725 0.00002 0.00000 0.00003 0.00003 1.83728 A9 1.81736 -0.00015 0.00000 -0.00009 -0.00009 1.81726 A10 1.83722 0.00013 0.00000 0.00005 0.00005 1.83727 A11 2.04590 0.00002 0.00000 0.00005 0.00005 2.04595 A12 2.10737 0.00008 0.00000 0.00002 0.00002 2.10739 A13 2.12064 -0.00009 0.00000 -0.00008 -0.00008 2.12056 A14 2.12249 -0.00010 0.00000 -0.00011 -0.00011 2.12238 D1 2.83224 -0.00004 0.00000 -0.00021 -0.00021 2.83203 D2 0.54932 -0.00026 0.00000 -0.00049 -0.00049 0.54883 D3 -0.27737 0.00014 0.00000 0.00010 0.00010 -0.27727 D4 2.48421 0.00015 0.00000 0.00019 0.00019 2.48441 D5 2.80720 0.00008 0.00000 0.00019 0.00019 2.80739 D6 1.21870 0.00002 0.00000 0.00012 0.00012 1.21882 D7 1.24981 0.00012 0.00000 0.00011 0.00011 1.24992 D8 1.15432 0.00000 0.00000 -0.00002 -0.00002 1.15431 D9 -0.95458 -0.00010 0.00000 -0.00007 -0.00007 -0.95465 D10 -1.56423 -0.00003 0.00000 -0.00005 -0.00005 -1.56428 D11 1.24981 0.00014 0.00000 0.00012 0.00012 1.24993 D12 -2.94991 -0.00021 0.00000 -0.00022 -0.00022 -2.95012 D13 0.44989 0.00002 0.00000 -0.00015 -0.00015 0.44974 Item Value Threshold Pt 14 Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.000488 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in energy=-1.634552D-07 Optimization completed. -- Optimized point # 14 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4286 -DE/DX = 0.0198 ! ! B2 1.0743 -DE/DX = 0.0004 ! ! B3 1.0799 -DE/DX = -0.0003 ! ! B4 1.0801 -DE/DX = -0.0004 ! ! B5 1.0709 -DE/DX = -0.0004 ! ! B6 1.3368 -DE/DX = -0.0267 ! ! B7 1.0757 -DE/DX = 0.0002 ! ! B8 2.3433 -DE/DX = -0.0006 ! ! B9 1.8068 -DE/DX = 0.0017 ! ! B10 1.0799 -DE/DX = -0.0004 ! ! B11 1.4562 -DE/DX = 0.0145 ! ! B12 1.0757 -DE/DX = 0.0002 ! ! B13 1.3368 -DE/DX = -0.0066 ! ! B14 1.0743 -DE/DX = 0.0004 ! ! B15 1.0709 -DE/DX = -0.0004 ! ! A1 151.5305 -DE/DX = -0.0002 ! ! A2 92.6754 -DE/DX = 0.0003 ! ! A3 142.9915 -DE/DX = 0.0009 ! ! A4 93.0925 -DE/DX = -0.0005 ! ! A5 31.0182 -DE/DX = -0.0265 ! ! A6 119.3247 -DE/DX = 0.0 ! ! A7 131.5584 -DE/DX = 0.0007 ! ! A8 105.2685 -DE/DX = 0.143 ! ! A9 104.1215 -DE/DX = -0.0004 ! ! A10 105.2678 -DE/DX = 0.1428 ! ! A11 117.2245 -DE/DX = 0.0003 ! ! A12 120.7444 -DE/DX = 0.0401 ! ! A13 121.4994 -DE/DX = -0.001 ! ! A14 121.6035 -DE/DX = -0.0001 ! ! D1 162.2632 -DE/DX = -0.0015 ! ! D2 31.4458 -DE/DX = -0.0004 ! ! D3 -15.8862 -DE/DX = -0.0016 ! ! D4 142.346 -DE/DX = 0.0035 ! ! D5 160.8517 -DE/DX = 0.0009 ! ! D6 69.8335 -DE/DX = 0.0006 ! ! D7 71.6152 -DE/DX = 0.064 ! ! D8 66.1368 -DE/DX = 0.0002 ! ! D9 -54.6977 -DE/DX = -0.0126 ! ! D10 -89.6265 -DE/DX = -0.0009 ! ! D11 71.616 -DE/DX = 0.0651 ! ! D12 -169.0295 -DE/DX = -0.0033 ! ! D13 25.7684 -DE/DX = -0.0014 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 3.04131 NET REACTION COORDINATE UP TO THIS POINT = 1.39535 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.430686( 1) 3 3 H 2 1.074684( 2) 1 151.596( 16) 4 4 H 1 1.080085( 3) 2 92.548( 17) 3 162.769( 30) 0 5 5 H 1 1.080576( 4) 2 142.585( 18) 3 33.075( 31) 0 6 6 H 2 1.070543( 5) 1 92.987( 19) 4 -16.786( 32) 0 7 7 C 2 1.334760( 6) 1 31.068( 20) 4 142.063( 33) 0 8 8 H 7 1.075985( 7) 2 119.375( 21) 1 161.046( 34) 0 9 9 H 1 2.334735( 8) 7 131.883( 22) 2 70.060( 35) 0 10 10 C 1 1.792082( 9) 7 105.498( 23) 2 71.871( 36) 0 11 11 H 10 1.079956( 10) 1 104.516( 24) 7 66.102( 37) 0 12 12 C 10 1.460055( 11) 1 105.501( 25) 7 -54.720( 38) 0 13 13 H 12 1.076037( 12) 10 117.198( 26) 1 -89.573( 39) 0 14 14 C 12 1.334754( 13) 10 120.779( 27) 1 71.873( 40) 0 15 15 H 14 1.074702( 14) 12 121.594( 28) 10 -168.620( 41) 0 16 16 H 14 1.070598( 15) 12 121.682( 29) 10 25.048( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.430686 3 1 0 0.511220 0.000000 3.375990 4 1 0 -1.030586 -0.319640 -0.048014 5 1 0 0.550155 -0.358299 -0.858251 6 1 0 -1.069057 -0.008304 2.486463 7 6 0 0.644316 -0.243539 1.287389 8 1 0 1.717310 -0.323520 1.292940 9 1 0 -0.599034 1.973275 -1.094684 10 6 0 -0.074249 1.782575 -0.168727 11 1 0 0.958011 2.090359 -0.246275 12 6 0 -0.754248 2.260181 1.031796 13 1 0 -1.826800 2.336963 0.991876 14 6 0 -0.143268 2.235818 2.218252 15 1 0 -0.680984 2.410825 3.132155 16 1 0 0.923858 2.257174 2.301722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.430686 0.000000 3 H 3.414477 1.074684 0.000000 4 H 1.080085 2.703374 3.768705 0.000000 5 H 1.080576 3.353827 4.249552 1.776716 0.000000 6 H 2.706557 1.070543 1.813451 2.553817 3.732486 7 C 1.460077 1.334760 2.106960 2.143452 2.150769 8 H 2.173824 2.085254 2.428666 3.057630 2.447668 9 H 2.334735 4.084225 5.011328 2.557189 2.610129 10 C 1.792082 3.152782 4.010657 2.312675 2.334238 11 H 2.312582 3.528953 4.205951 3.130802 2.556714 12 C 2.596519 2.763006 3.493577 2.810308 3.482841 13 H 3.127685 3.296782 4.075750 2.961903 4.041946 14 C 3.152785 2.250453 2.601460 3.528975 4.083522 15 H 4.010762 2.601514 2.700534 4.206083 5.010698 16 H 3.353546 2.442330 2.533605 3.997634 4.118954 6 7 8 9 10 6 H 0.000000 7 C 2.104462 0.000000 8 H 3.047572 1.075985 0.000000 9 H 4.119732 3.483455 4.042457 0.000000 10 C 3.353643 2.596488 3.127585 1.081278 0.000000 11 H 3.997655 2.810269 2.961845 1.777047 1.079956 12 C 2.713150 2.879223 3.585012 2.151354 1.460055 13 H 2.882402 3.585072 4.441793 2.448145 2.173886 14 C 2.442357 2.762971 3.296690 3.354429 2.430609 15 H 2.533713 3.493599 4.075680 4.250216 3.414476 16 H 3.022950 2.713039 2.882219 3.733011 2.706395 11 12 13 14 15 11 H 0.000000 12 C 2.143394 0.000000 13 H 3.057614 1.076037 0.000000 14 C 2.703307 1.334754 2.085308 0.000000 15 H 3.768659 2.107029 2.428815 1.074702 0.000000 16 H 2.553680 2.104463 3.047652 1.070598 1.813490 16 16 H 0.000000 Interatomic angles: C1-C2-H3=151.5955 C2-C1-H4= 92.5478 C2-C1-H5=142.5848 H4-C1-H5=110.6319 C1-C2-H6= 92.9865 H3-C2-H6=115.4171 C1-C2-C7= 31.0679 H3-C2-C7=121.5882 H6-C2-C7=121.6859 C2-C7-H8=119.3749 C2-C1-H9=117.9609 H4-C1-H9= 89.1098 H5-C1-H9= 92.2051 C2-C1-C10= 95.4025 H4-C1-C10=104.5161 H5-C1-C10=106.0298 H9-C1-C10= 26.4308 C1-C10-H11=104.5156 C1-C10-C12=105.5013 H11-C10-C12=114.2666 C10-C12-H13=117.1979 C10-C12-C14=120.7791 H13-C12-C14=119.3763 C12-C14-H15=121.5939 C12-C14-H16=121.6818 H15-C14-H16=115.4148 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862740 1.223534 0.240100 2 6 0 -1.091048 -1.196119 0.277343 3 1 0 -1.337107 -2.129780 -0.194545 4 1 0 -0.843839 1.286577 1.318178 5 1 0 -1.290633 2.119510 -0.186256 6 1 0 -0.775269 -1.266238 1.297848 7 6 0 -1.412473 -0.025833 -0.278263 8 1 0 -1.818816 -0.008401 -1.274418 9 1 0 1.292773 2.118997 0.186284 10 6 0 0.863793 1.222731 -0.240149 11 1 0 0.844943 1.285819 -1.318096 12 6 0 1.412448 -0.027054 0.278287 13 1 0 1.818855 -0.009966 1.274479 14 6 0 1.089980 -1.197046 -0.277324 15 1 0 1.335267 -2.130998 0.194429 16 1 0 0.774074 -1.266797 -1.297872 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5760608 4.0112541 2.4573619 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6320367550 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.640685156 A.U. after 13 cycles Convg = 0.3270D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.50D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 57.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003712664 0.031468222 -0.006799765 2 6 0.004528044 -0.033484758 0.002898747 3 1 0.000051965 -0.002196822 0.000023019 4 1 0.000154803 0.000327504 -0.000139488 5 1 -0.000470780 0.000735194 0.000208335 6 1 0.000132220 0.000707745 -0.000191034 7 6 0.001647526 0.001330544 0.004147481 8 1 -0.000152771 -0.000554314 0.000037744 9 1 0.000686686 -0.000772171 0.000792652 10 6 0.003510177 -0.032123106 -0.001140098 11 1 -0.000063618 -0.000319304 -0.000076742 12 6 -0.001818737 -0.000526292 0.004271961 13 1 0.000194902 0.000549195 -0.000062487 14 6 -0.004470976 0.033431990 -0.003506240 15 1 -0.000046943 0.002155123 -0.000404973 16 1 -0.000169835 -0.000728750 -0.000059114 ------------------------------------------------------------------- Cartesian Forces: Max 0.033484758 RMS 0.009632432 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.019910( 1) 3 H 2 0.000045( 2) 1 -0.000071( 16) 4 H 1 -0.000238( 3) 2 0.000307( 17) 3 -0.001677( 30) 0 5 H 1 -0.000649( 4) 2 0.001032( 18) 3 -0.000446( 31) 0 6 H 2 -0.000147( 5) 1 -0.000371( 19) 4 -0.001428( 32) 0 7 C 2 -0.026668( 6) 1 -0.027607( 20) 4 0.003649( 33) 0 8 H 7 -0.000111( 7) 2 0.000115( 21) 1 0.000997( 34) 0 9 H 1 -0.001200( 8) 7 -0.001951( 22) 2 0.000800( 35) 0 10 C 1 0.002637( 9) 7 0.147956( 23) 2 0.064486( 36) 0 11 H 10 -0.000146( 10) 1 -0.000571( 24) 7 0.000217( 37) 0 12 C 10 0.014546( 11) 1 0.144908( 25) 7 -0.013352( 38) 0 13 H 12 -0.000153( 12) 10 0.000245( 26) 1 -0.001000( 39) 0 14 C 12 -0.006311( 13) 10 0.040886( 27) 1 0.065913( 40) 0 15 H 14 0.000030( 14) 12 -0.001041( 28) 10 -0.003689( 41) 0 16 H 14 -0.000188( 15) 12 -0.000043( 29) 10 -0.001250( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.147955827 RMS 0.036323689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 15 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.33227 B2 0.00127 0.39524 B3 0.00054 -0.00004 0.38079 B4 0.00713 0.00021 0.00338 0.38079 B5 -0.00041 0.00319 0.00057 -0.00010 0.40397 B6 -0.18062 0.00245 0.00590 -0.00808 0.00649 B7 0.00009 0.00120 -0.00035 0.00110 -0.00022 B8 -0.00041 0.00005 0.00049 0.00070 0.00009 B9 0.04115 0.00026 0.00290 0.00215 -0.00256 B10 -0.00076 0.00000 -0.00060 0.00074 -0.00001 B11 -0.03727 -0.00006 -0.00053 -0.00058 0.00190 B12 -0.00028 -0.00009 0.00040 0.00000 0.00021 B13 0.01723 -0.00044 0.00090 -0.00012 0.00093 B14 0.00005 0.00044 0.00000 0.00001 0.00062 B15 0.00204 0.00063 -0.00001 -0.00003 -0.00028 A1 0.01361 -0.00017 0.00091 0.00125 -0.02162 A2 0.00959 -0.00073 -0.00219 -0.01851 0.00199 A3 0.08196 0.00232 -0.01214 0.00297 -0.00012 A4 0.00143 -0.02279 0.00141 -0.00059 -0.00266 A5 0.51781 -0.03417 0.02877 -0.01231 0.03138 A6 -0.00508 -0.00186 -0.00418 0.00124 0.00533 A7 -0.00154 -0.00014 0.00245 0.00139 -0.00056 A8 0.04743 -0.00110 -0.00854 -0.00797 -0.00272 A9 -0.00823 0.00012 0.00187 0.00001 -0.00011 A10 -0.01868 0.00065 -0.00441 0.00240 -0.00732 A11 0.00037 0.00021 0.00068 -0.00026 0.00009 A12 -0.02954 0.00088 -0.00068 0.00020 0.00214 A13 -0.00049 -0.00035 0.00005 -0.00001 -0.00018 A14 -0.00061 -0.00026 -0.00019 0.00007 0.00023 D1 -0.00249 0.00278 0.00976 0.00529 -0.00119 D2 -0.00704 -0.00034 -0.01071 -0.00531 0.00055 D3 0.01819 -0.00026 -0.00216 -0.00019 -0.01459 D4 -0.00259 -0.00256 0.00159 0.00599 0.01718 D5 -0.00075 -0.00088 0.00069 -0.00004 0.00096 D6 -0.00217 -0.00005 -0.00024 -0.00046 -0.00009 D7 0.04868 0.00114 0.00531 -0.00820 -0.01672 D8 -0.00106 -0.00001 0.00065 -0.00012 -0.00014 D9 -0.00134 -0.00029 -0.00230 0.00065 -0.00788 D10 0.00156 0.00008 -0.00057 0.00010 -0.00096 D11 -0.03645 -0.00081 -0.00189 -0.00066 -0.00195 D12 -0.00139 -0.00014 -0.00007 -0.00004 -0.00024 D13 0.00334 -0.00006 0.00020 0.00006 -0.00030 B6 B7 B8 B9 B10 B6 0.75104 B7 0.01285 0.38836 B8 0.00155 0.00024 0.19717 B9 -0.04401 -0.00006 -0.09238 0.24037 B10 0.00170 0.00040 -0.00073 0.00608 0.38108 B11 0.04597 -0.00035 -0.00834 0.04994 0.00464 B12 0.00009 -0.00005 0.00080 -0.00013 -0.00035 B13 -0.03426 -0.00005 0.00097 -0.00861 0.00180 B14 -0.00059 -0.00009 -0.00048 0.00107 -0.00004 B15 -0.00070 0.00021 0.00023 -0.00278 0.00057 A1 0.02233 -0.00203 0.00004 0.00050 0.00007 A2 0.02290 0.00471 -0.00040 -0.00128 0.00046 A3 -0.09192 -0.00137 0.00091 -0.01700 -0.00004 A4 0.03489 0.00502 0.00015 0.00844 -0.00014 A5 -0.17342 0.05202 -0.00287 0.01023 0.00070 A6 0.01172 0.00369 0.00009 -0.00096 -0.00044 A7 -0.00506 -0.00094 0.71240 -0.20948 0.02021 A8 -0.01710 0.00137 -0.70334 0.51551 -0.02636 A9 0.00990 0.00097 0.00272 0.02827 -0.00889 A10 0.03725 -0.00067 0.00141 0.34265 -0.00981 A11 0.00015 0.00004 0.00018 -0.00071 0.00421 A12 0.03072 0.00014 -0.00440 0.06943 -0.00385 A13 0.00163 0.00030 0.00013 -0.00002 0.00046 A14 -0.00027 0.00012 0.00007 0.00112 0.00185 D1 0.00220 0.00009 0.00147 -0.01924 0.00001 D2 0.01211 -0.00042 -0.00141 0.01662 -0.00004 D3 -0.03563 -0.00212 0.00107 0.02991 0.00027 D4 0.03160 0.00401 0.00086 -0.05235 -0.00221 D5 0.00463 0.00522 -0.00034 -0.00152 0.00072 D6 0.00315 0.00056 -0.04427 0.01865 -0.03275 D7 -0.02546 -0.00024 0.04171 0.12558 0.03215 D8 -0.00003 0.00007 0.00632 -0.01743 -0.00306 D9 0.01653 0.00098 -0.00916 -0.00765 -0.01743 D10 -0.00228 0.00003 0.00207 -0.00081 0.00050 D11 0.05198 0.00086 0.00061 0.12926 -0.00151 D12 0.01569 -0.00004 -0.00019 -0.00444 -0.00182 D13 -0.01057 0.00076 0.00053 0.02676 -0.00154 B11 B12 B13 B14 B15 B11 0.37142 B12 0.00525 0.38824 B13 0.04407 0.00727 0.65432 B14 -0.00034 0.00120 0.00513 0.39520 B15 0.00118 -0.00022 0.00445 0.00319 0.40384 A1 -0.00014 0.00030 -0.00243 -0.00031 -0.00011 A2 0.00007 -0.00003 -0.00154 -0.00002 -0.00013 A3 -0.00059 -0.00009 -0.00195 -0.00009 -0.00023 A4 0.00041 0.00032 -0.00294 -0.00027 0.00015 A5 -0.03019 -0.00088 0.01636 -0.00098 0.00125 A6 -0.00021 -0.00005 -0.00076 -0.00023 0.00025 A7 0.05976 0.00312 0.00380 0.00342 -0.00146 A8 -0.09321 -0.00462 0.03817 -0.00283 -0.00600 A9 -0.03122 -0.00248 0.00781 0.00012 -0.00161 A10 -0.02795 -0.00137 0.04229 -0.00233 -0.00415 A11 0.03642 -0.00163 -0.04100 0.00145 -0.00472 A12 0.07343 -0.02398 0.03726 0.00804 -0.01185 A13 0.00527 -0.00213 0.03888 0.00093 -0.02141 A14 -0.00285 0.00537 0.04026 -0.02218 0.00060 D1 0.00094 -0.00044 0.00460 -0.00016 -0.00028 D2 -0.00096 0.00045 0.00267 0.00005 0.00014 D3 0.00472 0.00084 -0.01001 -0.00001 -0.00040 D4 0.00387 -0.00137 0.00026 0.00005 0.00080 D5 -0.00114 -0.00002 0.00094 -0.00001 0.00091 D6 0.05292 -0.00262 0.01545 0.00249 0.00070 D7 -0.09710 0.00367 0.01139 -0.00321 -0.00398 D8 0.03502 0.00433 -0.00180 -0.00070 0.00177 D9 0.00171 -0.00505 0.02031 0.00203 -0.00935 D10 0.00576 -0.00609 -0.01015 0.00137 -0.00242 D11 0.01622 0.00628 0.04903 -0.00085 -0.01294 D12 -0.01370 -0.00021 0.00108 0.00429 0.00283 D13 0.01316 -0.00083 -0.00949 -0.00446 -0.01263 A1 A2 A3 A4 A5 A1 0.26972 A2 0.00109 0.26807 A3 0.00603 0.06855 0.26184 A4 0.12151 0.00115 -0.00034 0.27143 A5 -0.17131 0.17504 -0.06456 0.13291 2.79140 A6 -0.00402 -0.01969 0.00692 0.01793 -0.27159 A7 -0.00016 0.00073 -0.00664 -0.00008 0.00207 A8 0.00983 0.01169 0.05078 0.02363 -0.14635 A9 0.00041 -0.00317 0.00517 -0.00020 -0.01641 A10 0.00609 0.01054 -0.01293 0.02866 -0.20921 A11 -0.00003 -0.00059 0.00078 0.00017 -0.00353 A12 -0.00007 -0.00077 -0.00258 -0.00040 -0.05607 A13 0.00114 0.00008 -0.00004 -0.00012 0.00114 A14 -0.00089 0.00000 0.00022 -0.00096 -0.00170 D1 0.00092 -0.06516 -0.01071 -0.00177 -0.01897 D2 0.00098 0.06381 0.00969 0.00106 0.00506 D3 0.00487 -0.00109 -0.00162 -0.00853 -0.00875 D4 -0.00587 0.07117 -0.03014 0.00895 0.12844 D5 -0.00342 0.00092 0.00252 0.00062 0.04672 D6 0.00010 -0.00151 0.00257 0.00017 0.00148 D7 0.00307 0.00031 0.05920 0.03124 -0.12969 D8 0.00003 0.00067 0.00025 -0.00016 -0.00089 D9 -0.00253 0.00427 -0.00294 0.00887 0.03971 D10 -0.00022 0.00042 -0.00042 0.00065 -0.00202 D11 0.00219 0.00067 -0.00060 0.00907 -0.05122 D12 0.00086 0.00034 -0.00012 0.00276 0.01341 D13 0.00022 -0.00055 -0.00104 -0.00016 0.00910 A6 A7 A8 A9 A10 A6 0.29693 A7 0.00075 4.56204 A8 -0.00143 -4.59329 5.89719 A9 -0.00163 -0.05641 0.03017 0.23216 A10 -0.00265 -0.08349 0.90322 0.02942 1.23363 A11 0.00029 -0.00856 0.00695 -0.01153 -0.01139 A12 -0.00299 0.05788 0.05947 0.00281 0.12625 A13 0.00026 0.00753 -0.01074 0.00043 -0.00721 A14 -0.00054 -0.00333 0.00006 0.00001 -0.00421 D1 0.00226 -0.00742 0.02716 0.00424 -0.02664 D2 -0.00079 0.00706 -0.05905 -0.00468 0.00618 D3 -0.00088 -0.00393 0.12870 0.00220 0.14518 D4 -0.01398 -0.00236 -0.05167 -0.03063 -0.09831 D5 -0.02202 0.00046 -0.01394 0.00051 -0.00887 D6 -0.00131 -0.15639 0.17016 0.09436 -0.11195 D7 -0.00075 0.16021 0.26637 -0.07356 0.48425 D8 0.00023 -0.12150 0.13614 -0.00851 -0.05610 D9 0.00187 0.16238 -0.21657 0.06643 -0.05653 D10 -0.00015 -0.01034 0.01936 -0.01059 0.01072 D11 -0.00041 -0.01177 0.40465 -0.00970 0.41604 D12 0.00059 -0.00131 -0.03542 0.00180 -0.05595 D13 0.00054 -0.00379 0.12763 0.00474 0.11173 A11 A12 A13 A14 D1 A11 0.29560 A12 0.14409 0.45295 A13 0.00435 0.02406 0.26921 A14 -0.01986 -0.01791 0.11514 0.27045 D1 -0.00063 -0.00449 0.00046 0.00147 0.11705 D2 0.00023 -0.00035 0.00013 -0.00019 -0.08305 D3 -0.00056 -0.00151 0.00078 -0.00009 -0.00773 D4 -0.00047 0.00924 -0.00145 -0.00070 -0.07203 D5 0.00029 -0.00294 0.00009 -0.00063 0.01783 D6 -0.00758 0.04220 0.00800 0.00143 0.00060 D7 0.00687 -0.05467 -0.00917 -0.00864 0.05763 D8 0.01730 -0.00098 0.00049 0.00132 0.00137 D9 -0.02557 0.00967 0.00696 -0.00693 0.00856 D10 0.02606 0.03151 -0.00244 0.00333 -0.00021 D11 -0.02379 0.08681 0.00248 -0.00563 -0.00368 D12 0.00661 -0.03838 -0.01455 -0.02000 -0.00023 D13 0.01005 0.02676 0.02340 0.01022 -0.00042 D2 D3 D4 D5 D6 D2 0.08250 D3 0.00080 0.17465 D4 0.04407 -0.17225 0.44250 D5 -0.00272 0.04171 -0.06638 0.09621 D6 -0.00051 0.00076 -0.00087 0.00047 0.70007 D7 -0.06441 0.15299 -0.33742 -0.00774 -0.70573 D8 -0.00122 -0.00038 -0.00057 -0.00048 0.19513 D9 0.00231 0.06807 -0.08119 -0.00135 0.21215 D10 0.00032 -0.00058 0.00077 -0.00139 -0.00134 D11 -0.00332 0.07544 -0.06516 -0.00488 0.00152 D12 0.00019 0.00128 -0.00025 -0.00041 -0.00548 D13 0.00134 0.00044 -0.00176 0.00021 -0.00050 D7 D8 D9 D10 D11 D7 1.31489 D8 -0.19311 0.24994 D9 -0.04846 -0.13123 0.41731 D10 0.00719 0.00335 -0.00320 0.10122 D11 0.24391 0.00742 0.15784 -0.08147 0.47499 D12 -0.00783 -0.00231 0.01865 -0.02713 0.01286 D13 0.06381 -0.00017 0.05739 -0.03445 0.16574 D12 D13 D12 0.10796 D13 -0.01517 0.12756 ANGLE THETA= 136.07768 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.59333 0.00003 0.00000 0.00029 0.00029 4.59362 B2 2.03086 -0.00042 0.00000 -0.00055 -0.00055 2.03031 B3 2.04106 0.00013 0.00000 0.00018 0.00018 2.04125 B4 2.04199 -0.00021 0.00000 -0.00027 -0.00027 2.04172 B5 2.02303 0.00030 0.00000 0.00037 0.00037 2.02341 B6 2.52233 0.00012 0.00000 -0.00006 -0.00006 2.52227 B7 2.03332 -0.00030 0.00000 -0.00039 -0.00039 2.03292 B8 4.41201 -0.00062 0.00000 -0.00167 -0.00167 4.41035 B9 3.38654 0.00011 0.00000 -0.00124 -0.00124 3.38531 B10 2.04082 0.00026 0.00000 0.00036 0.00036 2.04118 B11 2.75910 0.00000 0.00000 0.00030 0.00030 2.75941 B12 2.03342 -0.00036 0.00000 -0.00047 -0.00047 2.03295 B13 2.52232 0.00016 0.00000 -0.00005 -0.00005 2.52227 B14 2.03089 -0.00043 0.00000 -0.00057 -0.00057 2.03032 B15 2.02314 0.00024 0.00000 0.00030 0.00030 2.02344 A1 2.64584 -0.00002 0.00000 0.00003 0.00003 2.64587 A2 1.61526 0.00001 0.00000 -0.00010 -0.00010 1.61516 A3 2.48857 0.00006 0.00000 -0.00027 -0.00027 2.48830 A4 1.62292 0.00002 0.00000 -0.00009 -0.00009 1.62284 A5 0.54224 -0.00016 0.00000 -0.00001 -0.00001 0.54222 A6 2.08349 0.00000 0.00000 0.00002 0.00002 2.08351 A7 2.30179 -0.00055 0.00000 0.00009 0.00009 2.30188 A8 1.84130 0.00037 0.00000 0.00021 0.00021 1.84150 A9 1.82414 -0.00015 0.00000 0.00013 0.00013 1.82427 A10 1.84135 0.00000 0.00000 0.00017 0.00017 1.84151 A11 2.04549 -0.00004 0.00000 -0.00005 -0.00005 2.04544 A12 2.10799 0.00015 0.00000 0.00010 0.00010 2.10809 A13 2.12221 -0.00003 0.00000 0.00006 0.00006 2.12227 A14 2.12375 -0.00003 0.00000 -0.00001 -0.00001 2.12374 D1 2.84085 -0.00007 0.00000 0.00003 0.00003 2.84088 D2 0.57727 -0.00020 0.00000 0.00061 0.00061 0.57788 D3 -0.29298 0.00012 0.00000 -0.00052 -0.00052 -0.29350 D4 2.47946 0.00011 0.00000 -0.00004 -0.00004 2.47943 D5 2.81078 0.00004 0.00000 0.00030 0.00030 2.81108 D6 1.22277 0.00007 0.00000 0.00027 0.00027 1.22304 D7 1.25438 0.00002 0.00000 0.00024 0.00024 1.25461 D8 1.15369 -0.00004 0.00000 -0.00007 -0.00007 1.15362 D9 -0.95505 0.00002 0.00000 0.00000 0.00000 -0.95505 D10 -1.56334 -0.00009 0.00000 -0.00009 -0.00009 -1.56343 D11 1.25442 0.00001 0.00000 0.00022 0.00022 1.25464 D12 -2.94298 -0.00021 0.00000 0.00001 0.00001 -2.94297 D13 0.43718 0.00003 0.00000 -0.00059 -0.00059 0.43659 Item Value Threshold Pt 15 Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.001665 0.001800 YES RMS Displacement 0.000420 0.001200 YES Predicted change in energy=-5.750422D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.430841( 1) 3 3 H 2 1.074395( 2) 1 151.597( 16) 4 4 H 1 1.080182( 3) 2 92.542( 17) 3 162.770( 30) 0 5 5 H 1 1.080434( 4) 2 142.569( 18) 3 33.110( 31) 0 6 6 H 2 1.070741( 5) 1 92.982( 19) 4 -16.816( 32) 0 7 7 C 2 1.334727( 6) 1 31.067( 20) 4 142.061( 33) 0 8 8 H 7 1.075777( 7) 2 119.376( 21) 1 161.063( 34) 0 9 9 H 1 2.333854( 8) 7 131.888( 22) 2 70.075( 35) 0 10 10 C 1 1.791427( 9) 7 105.510( 23) 2 71.884( 36) 0 11 11 H 10 1.080149( 10) 1 104.523( 24) 7 66.097( 37) 0 12 12 C 10 1.460214( 11) 1 105.511( 25) 7 -54.720( 38) 0 13 13 H 12 1.075791( 12) 10 117.195( 26) 1 -89.578( 39) 0 14 14 C 12 1.334727( 13) 10 120.785( 27) 1 71.886( 40) 0 15 15 H 14 1.074399( 14) 12 121.597( 28) 10 -168.620( 41) 0 16 16 H 14 1.070757( 15) 12 121.681( 29) 10 25.015( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.430841 3 1 0 0.511052 0.000000 3.375907 4 1 0 -1.030692 -0.319641 -0.047909 5 1 0 0.550059 -0.358715 -0.857960 6 1 0 -1.069264 -0.007721 2.486536 7 6 0 0.644272 -0.243570 1.287564 8 1 0 1.717032 -0.323884 1.293122 9 1 0 -0.598262 1.972445 -1.094724 10 6 0 -0.073896 1.781884 -0.169234 11 1 0 0.958567 2.089657 -0.246797 12 6 0 -0.753902 2.260275 1.031166 13 1 0 -1.826179 2.337361 0.991091 14 6 0 -0.143018 2.236589 2.217655 15 1 0 -0.680582 2.412111 3.131192 16 1 0 0.924275 2.257396 2.301170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.430841 0.000000 3 H 3.414370 1.074395 0.000000 4 H 1.080182 2.703461 3.768509 0.000000 5 H 1.080434 3.353723 4.249215 1.776650 0.000000 6 H 2.706704 1.070741 1.813405 2.553859 3.732433 7 C 1.460217 1.334727 2.106716 2.143544 2.150676 8 H 2.173768 2.085067 2.428433 3.057511 2.447487 9 H 2.333854 4.083879 5.010754 2.556652 2.609407 10 C 1.791427 3.152929 4.010648 2.312268 2.333630 11 H 2.312234 3.529202 4.206059 3.130723 2.556350 12 C 2.596251 2.763386 3.493818 2.810157 3.482560 13 H 3.127371 3.297130 4.075936 2.961752 4.041575 14 C 3.152899 2.251273 2.602246 3.529172 4.083548 15 H 4.010715 2.602299 2.701510 4.206153 5.010518 16 H 3.353432 2.442731 2.534098 3.997648 4.118759 6 7 8 9 10 6 H 0.000000 7 C 2.104606 0.000000 8 H 3.047563 1.075777 0.000000 9 H 4.119263 3.482801 4.041723 0.000000 10 C 3.353589 2.596245 3.127326 1.080650 0.000000 11 H 3.997775 2.810159 2.961723 1.776636 1.080149 12 C 2.713183 2.879214 3.584971 2.150925 1.460214 13 H 2.882479 3.585001 4.441598 2.447768 2.173800 14 C 2.442776 2.763346 3.297054 3.353934 2.430796 15 H 2.534214 3.493829 4.075871 4.249523 3.414390 16 H 3.023130 2.713048 2.882296 3.732481 2.706539 11 12 13 14 15 11 H 0.000000 12 C 2.143561 0.000000 13 H 3.057538 1.075791 0.000000 14 C 2.703443 1.334727 2.085101 0.000000 15 H 3.768501 2.106784 2.428582 1.074399 0.000000 16 H 2.553713 2.104566 3.047573 1.070757 1.813406 16 16 H 0.000000 Interatomic angles: C1-C2-H3=151.5974 C2-C1-H4= 92.5421 C2-C1-H5=142.5692 H4-C1-H5=110.6292 C1-C2-H6= 92.9816 H3-C2-H6=115.4202 C1-C2-C7= 31.0672 H3-C2-C7=121.591 H6-C2-C7=121.6866 C2-C7-H8=119.3763 C2-C1-H9=117.9735 H4-C1-H9= 89.1227 H5-C1-H9= 92.2136 C2-C1-C10= 95.4207 H4-C1-C10=104.5241 H5-C1-C10=106.0351 H9-C1-C10= 26.4236 C1-C10-H11=104.5232 C1-C10-C12=105.5109 H11-C10-C12=114.2559 C10-C12-H13=117.195 C10-C12-C14=120.7849 H13-C12-C14=119.3784 C12-C14-H15=121.5973 C12-C14-H16=121.6813 H15-C14-H16=115.4186 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862568 1.223466 0.240025 2 6 0 -1.091320 -1.196300 0.277360 3 1 0 -1.337375 -2.129710 -0.194368 4 1 0 -0.843845 1.286460 1.318205 5 1 0 -1.290613 2.119241 -0.186241 6 1 0 -0.775131 -1.266394 1.297947 7 6 0 -1.412449 -0.026006 -0.278323 8 1 0 -1.818837 -0.008538 -1.274235 9 1 0 1.292092 2.118679 0.186104 10 6 0 0.863344 1.222909 -0.240015 11 1 0 0.844646 1.285961 -1.318160 12 6 0 1.412436 -0.026894 0.278361 13 1 0 1.818867 -0.009692 1.274275 14 6 0 1.090540 -1.196958 -0.277365 15 1 0 1.336047 -2.130609 0.194181 16 1 0 0.774248 -1.266702 -1.297961 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5760089 4.0110008 2.4572426 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6333625266 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.640785713 A.U. after 8 cycles Convg = 0.5339D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.01D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 57.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003821468 0.031476250 -0.006715079 2 6 0.004294856 -0.033495391 0.002682895 3 1 0.000151600 -0.002190989 0.000212652 4 1 0.000216404 0.000333201 -0.000137463 5 1 -0.000421287 0.000690042 0.000121987 6 1 0.000285060 0.000708068 -0.000199562 7 6 0.001469162 0.001343218 0.004181342 8 1 -0.000000003 -0.000565815 0.000038532 9 1 0.000465165 -0.000691230 0.000403520 10 6 0.003846176 -0.032143938 -0.000737122 11 1 -0.000185961 -0.000346895 -0.000060969 12 6 -0.001604976 -0.000533150 0.004312057 13 1 0.000012291 0.000563358 -0.000068320 14 6 -0.004256252 0.033398790 -0.003752879 15 1 -0.000157728 0.002184966 -0.000213959 16 1 -0.000293039 -0.000730485 -0.000067631 ------------------------------------------------------------------- Cartesian Forces: Max 0.033495391 RMS 0.009629218 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.019905( 1) 3 H 2 0.000259( 2) 1 -0.000065( 16) 4 H 1 -0.000299( 3) 2 0.000308( 17) 3 -0.001684( 30) 0 5 H 1 -0.000540( 4) 2 0.001032( 18) 3 -0.000432( 31) 0 6 H 2 -0.000300( 5) 1 -0.000373( 19) 4 -0.001427( 32) 0 7 C 2 -0.026704( 6) 1 -0.027613( 20) 4 0.003629( 33) 0 8 H 7 0.000042( 7) 2 0.000115( 21) 1 0.000997( 34) 0 9 H 1 -0.000893( 8) 7 -0.000476( 22) 2 0.000723( 35) 0 10 C 1 0.002544( 9) 7 0.146456( 23) 2 0.064556( 36) 0 11 H 10 -0.000272( 10) 1 -0.000555( 24) 7 0.000203( 37) 0 12 C 10 0.014534( 11) 1 0.144911( 25) 7 -0.013356( 38) 0 13 H 12 0.000031( 12) 10 0.000248( 26) 1 -0.001001( 39) 0 14 C 12 -0.006359( 13) 10 0.040875( 27) 1 0.065901( 40) 0 15 H 14 0.000254( 14) 12 -0.001035( 28) 10 -0.003677( 41) 0 16 H 14 -0.000312( 15) 12 -0.000042( 29) 10 -0.001249( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.146456182 RMS 0.036180318 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 15 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.33211 B2 0.00127 0.39592 B3 0.00054 -0.00004 0.38056 B4 0.00712 0.00021 0.00338 0.38111 B5 -0.00042 0.00319 0.00057 -0.00010 0.40349 B6 -0.18063 0.00244 0.00589 -0.00807 0.00650 B7 0.00009 0.00120 -0.00035 0.00110 -0.00022 B8 -0.00040 0.00005 0.00049 0.00070 0.00009 B9 0.04114 0.00026 0.00291 0.00215 -0.00256 B10 -0.00076 0.00000 -0.00060 0.00075 -0.00001 B11 -0.03715 -0.00006 -0.00053 -0.00058 0.00189 B12 -0.00028 -0.00009 0.00040 0.00000 0.00021 B13 0.01718 -0.00044 0.00090 -0.00012 0.00094 B14 0.00005 0.00044 0.00000 0.00001 0.00062 B15 0.00203 0.00062 -0.00001 -0.00003 -0.00028 A1 0.01360 -0.00016 0.00091 0.00125 -0.02164 A2 0.00959 -0.00073 -0.00220 -0.01850 0.00200 A3 0.08196 0.00232 -0.01213 0.00296 -0.00012 A4 0.00143 -0.02278 0.00141 -0.00059 -0.00267 A5 0.51754 -0.03417 0.02877 -0.01229 0.03140 A6 -0.00509 -0.00186 -0.00418 0.00124 0.00533 A7 -0.00155 -0.00014 0.00245 0.00139 -0.00056 A8 0.04756 -0.00110 -0.00854 -0.00798 -0.00275 A9 -0.00821 0.00012 0.00188 0.00001 -0.00011 A10 -0.01837 0.00065 -0.00441 0.00240 -0.00735 A11 0.00037 0.00021 0.00068 -0.00026 0.00009 A12 -0.02943 0.00088 -0.00068 0.00020 0.00213 A13 -0.00049 -0.00035 0.00005 -0.00001 -0.00018 A14 -0.00060 -0.00026 -0.00019 0.00007 0.00023 D1 -0.00246 0.00277 0.00977 0.00529 -0.00119 D2 -0.00702 -0.00034 -0.01072 -0.00531 0.00055 D3 0.01819 -0.00026 -0.00216 -0.00019 -0.01459 D4 -0.00266 -0.00256 0.00156 0.00600 0.01718 D5 -0.00075 -0.00088 0.00069 -0.00004 0.00096 D6 -0.00216 -0.00005 -0.00024 -0.00046 -0.00009 D7 0.04878 0.00114 0.00534 -0.00821 -0.01674 D8 -0.00107 -0.00001 0.00065 -0.00012 -0.00014 D9 -0.00128 -0.00028 -0.00229 0.00065 -0.00788 D10 0.00156 0.00008 -0.00057 0.00010 -0.00096 D11 -0.03626 -0.00081 -0.00189 -0.00066 -0.00197 D12 -0.00139 -0.00014 -0.00007 -0.00004 -0.00024 D13 0.00333 -0.00006 0.00020 0.00006 -0.00030 B6 B7 B8 B9 B10 B6 0.75129 B7 0.01285 0.38884 B8 0.00154 0.00024 0.19777 B9 -0.04399 -0.00006 -0.09257 0.24051 B10 0.00170 0.00040 -0.00073 0.00610 0.38064 B11 0.04582 -0.00035 -0.00835 0.04994 0.00464 B12 0.00009 -0.00005 0.00080 -0.00013 -0.00035 B13 -0.03414 -0.00005 0.00096 -0.00860 0.00180 B14 -0.00059 -0.00009 -0.00048 0.00107 -0.00004 B15 -0.00069 0.00021 0.00023 -0.00279 0.00057 A1 0.02235 -0.00203 0.00004 0.00050 0.00007 A2 0.02290 0.00471 -0.00040 -0.00130 0.00046 A3 -0.09193 -0.00137 0.00091 -0.01704 -0.00004 A4 0.03489 0.00502 0.00015 0.00844 -0.00014 A5 -0.17340 0.05200 -0.00286 0.01024 0.00071 A6 0.01173 0.00370 0.00009 -0.00096 -0.00044 A7 -0.00504 -0.00094 0.71517 -0.21130 0.02022 A8 -0.01741 0.00137 -0.70608 0.51702 -0.02637 A9 0.00987 0.00097 0.00274 0.02827 -0.00888 A10 0.03685 -0.00067 0.00145 0.34236 -0.00980 A11 0.00016 0.00004 0.00018 -0.00071 0.00421 A12 0.03064 0.00014 -0.00441 0.06941 -0.00385 A13 0.00161 0.00030 0.00012 -0.00001 0.00046 A14 -0.00027 0.00012 0.00007 0.00114 0.00185 D1 0.00218 0.00009 0.00147 -0.01925 0.00001 D2 0.01209 -0.00042 -0.00141 0.01665 -0.00004 D3 -0.03558 -0.00212 0.00107 0.02987 0.00027 D4 0.03164 0.00400 0.00087 -0.05232 -0.00221 D5 0.00463 0.00522 -0.00034 -0.00151 0.00072 D6 0.00314 0.00056 -0.04440 0.01875 -0.03279 D7 -0.02569 -0.00024 0.04184 0.12532 0.03220 D8 -0.00003 0.00007 0.00636 -0.01746 -0.00309 D9 0.01642 0.00098 -0.00920 -0.00763 -0.01742 D10 -0.00228 0.00003 0.00207 -0.00080 0.00050 D11 0.05171 0.00086 0.00061 0.12914 -0.00150 D12 0.01563 -0.00004 -0.00019 -0.00440 -0.00182 D13 -0.01055 0.00076 0.00053 0.02672 -0.00154 B11 B12 B13 B14 B15 B11 0.37120 B12 0.00525 0.38881 B13 0.04396 0.00727 0.65445 B14 -0.00034 0.00120 0.00513 0.39591 B15 0.00117 -0.00022 0.00446 0.00319 0.40346 A1 -0.00014 0.00030 -0.00243 -0.00031 -0.00011 A2 0.00007 -0.00003 -0.00154 -0.00002 -0.00013 A3 -0.00059 -0.00009 -0.00194 -0.00009 -0.00023 A4 0.00041 0.00032 -0.00294 -0.00027 0.00015 A5 -0.03011 -0.00089 0.01629 -0.00098 0.00124 A6 -0.00021 -0.00005 -0.00076 -0.00023 0.00025 A7 0.05975 0.00311 0.00382 0.00342 -0.00146 A8 -0.09289 -0.00462 0.03796 -0.00283 -0.00603 A9 -0.03119 -0.00248 0.00779 0.00012 -0.00161 A10 -0.02777 -0.00137 0.04201 -0.00233 -0.00418 A11 0.03642 -0.00163 -0.04100 0.00145 -0.00472 A12 0.07338 -0.02398 0.03713 0.00804 -0.01187 A13 0.00528 -0.00213 0.03889 0.00094 -0.02143 A14 -0.00285 0.00536 0.04026 -0.02218 0.00058 D1 0.00093 -0.00044 0.00458 -0.00016 -0.00029 D2 -0.00095 0.00045 0.00267 0.00005 0.00014 D3 0.00470 0.00084 -0.00999 -0.00001 -0.00040 D4 0.00387 -0.00137 0.00028 0.00005 0.00080 D5 -0.00114 -0.00002 0.00094 -0.00001 0.00091 D6 0.05295 -0.00262 0.01544 0.00249 0.00070 D7 -0.09695 0.00367 0.01127 -0.00320 -0.00399 D8 0.03501 0.00433 -0.00180 -0.00070 0.00177 D9 0.00174 -0.00505 0.02029 0.00203 -0.00935 D10 0.00576 -0.00609 -0.01014 0.00137 -0.00241 D11 0.01631 0.00627 0.04886 -0.00085 -0.01297 D12 -0.01364 -0.00021 0.00107 0.00428 0.00283 D13 0.01316 -0.00083 -0.00946 -0.00445 -0.01263 A1 A2 A3 A4 A5 A1 0.26972 A2 0.00109 0.26808 A3 0.00603 0.06847 0.26188 A4 0.12151 0.00115 -0.00034 0.27144 A5 -0.17131 0.17507 -0.06461 0.13293 2.79023 A6 -0.00403 -0.01969 0.00693 0.01793 -0.27161 A7 -0.00016 0.00073 -0.00664 -0.00008 0.00204 A8 0.00982 0.01173 0.05085 0.02364 -0.14576 A9 0.00041 -0.00318 0.00518 -0.00020 -0.01638 A10 0.00609 0.01054 -0.01296 0.02867 -0.20877 A11 -0.00003 -0.00059 0.00078 0.00017 -0.00353 A12 -0.00006 -0.00077 -0.00258 -0.00040 -0.05587 A13 0.00113 0.00008 -0.00004 -0.00012 0.00112 A14 -0.00089 0.00000 0.00022 -0.00096 -0.00169 D1 0.00095 -0.06521 -0.01070 -0.00173 -0.01903 D2 0.00098 0.06385 0.00968 0.00106 0.00508 D3 0.00483 -0.00109 -0.00163 -0.00852 -0.00877 D4 -0.00586 0.07123 -0.03015 0.00890 0.12851 D5 -0.00343 0.00092 0.00251 0.00063 0.04666 D6 0.00010 -0.00151 0.00257 0.00017 0.00149 D7 0.00306 0.00027 0.05929 0.03124 -0.12965 D8 0.00003 0.00068 0.00025 -0.00016 -0.00089 D9 -0.00254 0.00427 -0.00294 0.00887 0.03945 D10 -0.00022 0.00042 -0.00042 0.00065 -0.00202 D11 0.00219 0.00068 -0.00060 0.00907 -0.05115 D12 0.00086 0.00034 -0.00012 0.00275 0.01336 D13 0.00022 -0.00055 -0.00104 -0.00016 0.00906 A6 A7 A8 A9 A10 A6 0.29694 A7 0.00076 4.57343 A8 -0.00143 -4.60477 5.90829 A9 -0.00163 -0.05645 0.03025 0.23229 A10 -0.00264 -0.08357 0.90307 0.02947 1.23329 A11 0.00029 -0.00858 0.00697 -0.01154 -0.01138 A12 -0.00299 0.05786 0.05963 0.00284 0.12608 A13 0.00026 0.00753 -0.01069 0.00043 -0.00714 A14 -0.00054 -0.00333 0.00016 0.00001 -0.00413 D1 0.00225 -0.00742 0.02736 0.00424 -0.02657 D2 -0.00079 0.00707 -0.05906 -0.00468 0.00621 D3 -0.00087 -0.00393 0.12854 0.00220 0.14496 D4 -0.01397 -0.00235 -0.05172 -0.03065 -0.09821 D5 -0.02199 0.00046 -0.01395 0.00051 -0.00887 D6 -0.00131 -0.15698 0.17067 0.09444 -0.11201 D7 -0.00075 0.16078 0.26565 -0.07359 0.48419 D8 0.00023 -0.12150 0.13614 -0.00850 -0.05614 D9 0.00186 0.16239 -0.21662 0.06646 -0.05658 D10 -0.00015 -0.01032 0.01935 -0.01057 0.01074 D11 -0.00041 -0.01177 0.40451 -0.00966 0.41583 D12 0.00059 -0.00132 -0.03524 0.00180 -0.05561 D13 0.00054 -0.00379 0.12745 0.00473 0.11160 A11 A12 A13 A14 D1 A11 0.29561 A12 0.14411 0.45269 A13 0.00435 0.02411 0.26923 A14 -0.01986 -0.01790 0.11517 0.27047 D1 -0.00064 -0.00447 0.00046 0.00147 0.11712 D2 0.00023 -0.00035 0.00013 -0.00018 -0.08314 D3 -0.00056 -0.00150 0.00078 -0.00009 -0.00774 D4 -0.00047 0.00920 -0.00145 -0.00070 -0.07203 D5 0.00029 -0.00294 0.00010 -0.00063 0.01783 D6 -0.00760 0.04221 0.00800 0.00143 0.00060 D7 0.00689 -0.05447 -0.00916 -0.00859 0.05772 D8 0.01730 -0.00098 0.00049 0.00132 0.00137 D9 -0.02557 0.00991 0.00693 -0.00688 0.00852 D10 0.02604 0.03148 -0.00244 0.00333 -0.00021 D11 -0.02375 0.08690 0.00248 -0.00553 -0.00365 D12 0.00661 -0.03821 -0.01453 -0.01994 -0.00023 D13 0.01005 0.02678 0.02334 0.01022 -0.00042 D2 D3 D4 D5 D6 D2 0.08259 D3 0.00080 0.17459 D4 0.04411 -0.17217 0.44246 D5 -0.00271 0.04173 -0.06638 0.09621 D6 -0.00051 0.00076 -0.00087 0.00047 0.69796 D7 -0.06446 0.15274 -0.33737 -0.00773 -0.70361 D8 -0.00122 -0.00038 -0.00057 -0.00048 0.19518 D9 0.00230 0.06790 -0.08098 -0.00135 0.21217 D10 0.00032 -0.00058 0.00078 -0.00139 -0.00135 D11 -0.00331 0.07526 -0.06504 -0.00488 0.00151 D12 0.00020 0.00127 -0.00024 -0.00041 -0.00548 D13 0.00134 0.00043 -0.00174 0.00021 -0.00050 D7 D8 D9 D10 D11 D7 1.31241 D8 -0.19315 0.24995 D9 -0.04894 -0.13121 0.41664 D10 0.00720 0.00335 -0.00321 0.10122 D11 0.24362 0.00742 0.15737 -0.08152 0.47449 D12 -0.00776 -0.00231 0.01857 -0.02715 0.01296 D13 0.06367 -0.00017 0.05725 -0.03448 0.16556 D12 D13 D12 0.10788 D13 -0.01516 0.12751 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 61.40877 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.59362 0.00000 -0.00290 0.00072 -0.00217 4.59145 B2 2.03031 0.00000 -0.00566 0.02449 0.01882 2.04913 B3 2.04125 0.00000 0.00097 -0.00664 -0.00567 2.03558 B4 2.04172 0.00000 -0.00364 0.01323 0.00959 2.05131 B5 2.02341 0.00000 0.00427 -0.01763 -0.01336 2.01005 B6 2.52227 0.00000 0.00541 -0.00647 -0.00107 2.52120 B7 2.03292 0.00000 -0.00411 0.01747 0.01336 2.04629 B8 4.41035 0.00000 0.00826 0.01722 0.02548 4.43582 B9 3.38531 0.00000 0.02897 -0.02896 0.00001 3.38532 B10 2.04118 0.00000 0.00288 -0.01488 -0.01199 2.02919 B11 2.75941 0.00000 -0.00802 0.00631 -0.00171 2.75769 B12 2.03295 0.00000 -0.00488 0.02082 0.01594 2.04889 B13 2.52227 0.00000 0.00551 -0.00689 -0.00138 2.52089 B14 2.03032 0.00000 -0.00593 0.02557 0.01964 2.04996 B15 2.02344 0.00000 0.00350 -0.01434 -0.01084 2.01260 A1 2.64587 0.00000 -0.00153 0.00132 -0.00021 2.64566 A2 1.61516 0.00000 0.00222 -0.00192 0.00030 1.61546 A3 2.48830 0.00000 0.00779 -0.00757 0.00022 2.48853 A4 1.62284 0.00000 0.00182 -0.00084 0.00098 1.62381 A5 0.54222 0.00000 -0.00143 0.00171 0.00029 0.54251 A6 2.08351 0.00000 -0.00108 0.00156 0.00048 2.08399 A7 2.30188 0.00000 -0.00721 0.01339 0.00618 2.30806 A8 1.84150 0.00000 -0.00391 0.00300 -0.00090 1.84060 A9 1.82427 0.00000 -0.00894 0.01056 0.00162 1.82590 A10 1.84151 0.00000 -0.00435 0.00471 0.00036 1.84188 A11 2.04544 0.00000 0.00030 0.00046 0.00076 2.04619 A12 2.10809 0.00000 0.00007 -0.00122 -0.00114 2.10695 A13 2.12227 0.00000 -0.00198 0.00153 -0.00045 2.12183 A14 2.12374 0.00000 -0.00224 0.00349 0.00125 2.12498 D1 2.84088 0.00000 -0.01289 0.01223 -0.00066 2.84021 D2 0.57788 0.00000 -0.03658 0.03741 0.00083 0.57871 D3 -0.29350 0.00000 0.01833 -0.01880 -0.00047 -0.29397 D4 2.47943 0.00000 0.00716 -0.00781 -0.00065 2.47878 D5 2.81108 0.00000 -0.00193 0.00178 -0.00016 2.81092 D6 1.22304 0.00000 -0.00314 0.00283 -0.00031 1.22273 D7 1.25461 0.00000 -0.00417 0.00471 0.00054 1.25516 D8 1.15362 0.00000 0.00019 0.00085 0.00104 1.15466 D9 -0.95505 0.00000 0.00044 -0.00164 -0.00120 -0.95625 D10 -1.56343 0.00000 -0.00225 0.00368 0.00143 -1.56201 D11 1.25464 0.00000 -0.00439 0.00562 0.00123 1.25587 D12 -2.94297 0.00000 -0.01060 0.01072 0.00012 -2.94285 D13 0.43659 0.00000 0.01275 -0.01214 0.00062 0.43720 Item Value Threshold Pt 15 Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.025476 0.001800 NO RMS Displacement 0.007640 0.001200 NO Predicted change in energy=-6.485677D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.429692( 1) 3 3 H 2 1.084355( 2) 1 151.585( 16) 4 4 H 1 1.077183( 3) 2 92.559( 17) 3 162.732( 30) 0 5 5 H 1 1.085508( 4) 2 142.582( 18) 3 33.158( 31) 0 6 6 H 2 1.063673( 5) 1 93.038( 19) 4 -16.843( 32) 0 7 7 C 2 1.334163( 6) 1 31.084( 20) 4 142.024( 33) 0 8 8 H 7 1.082849( 7) 2 119.404( 21) 1 161.054( 34) 0 9 9 H 1 2.347336( 8) 7 132.242( 22) 2 70.057( 35) 0 10 10 C 1 1.791435( 9) 7 105.459( 23) 2 71.915( 36) 0 11 11 H 10 1.073802( 10) 1 104.616( 24) 7 66.157( 37) 0 12 12 C 10 1.459309( 11) 1 105.532( 25) 7 -54.789( 38) 0 13 13 H 12 1.084224( 12) 10 117.238( 26) 1 -89.496( 39) 0 14 14 C 12 1.333999( 13) 10 120.719( 27) 1 71.956( 40) 0 15 15 H 14 1.084792( 14) 12 121.572( 28) 10 -168.613( 41) 0 16 16 H 14 1.065020( 15) 12 121.753( 29) 10 25.050( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.429692 3 1 0 0.515989 0.000000 3.383411 4 1 0 -1.027606 -0.319429 -0.048098 5 1 0 0.552182 -0.360755 -0.862136 6 1 0 -1.062149 -0.007873 2.486057 7 6 0 0.644311 -0.243574 1.287095 8 1 0 1.724130 -0.324343 1.292452 9 1 0 -0.607666 1.976102 -1.111642 10 6 0 -0.072393 1.782061 -0.168092 11 1 0 0.953695 2.088742 -0.246477 12 6 0 -0.752707 2.260352 1.031071 13 1 0 -1.833398 2.338033 0.990881 14 6 0 -0.141592 2.236388 2.216615 15 1 0 -0.684329 2.413433 3.139039 16 1 0 0.919908 2.257475 2.300519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.429692 0.000000 3 H 3.422531 1.084355 0.000000 4 H 1.077183 2.701379 3.776238 0.000000 5 H 1.085508 3.357258 4.261000 1.777666 0.000000 6 H 2.703461 1.063673 1.815441 2.553468 3.733762 7 C 1.459821 1.334163 2.114317 2.140981 2.154394 8 H 2.179049 2.090726 2.436578 3.060906 2.452965 9 H 2.347336 4.100644 5.037170 2.564555 2.620763 10 C 1.791435 3.151106 4.016854 2.311514 2.337402 11 H 2.309356 3.526224 4.210762 3.124771 2.557397 12 C 2.595933 2.762590 3.500327 2.809884 3.486713 13 H 3.132027 3.301200 4.087813 2.964942 4.050693 14 C 3.151962 2.250973 2.606771 3.527910 4.087197 15 H 4.018275 2.606940 2.706499 4.212388 5.023393 16 H 3.351837 2.441129 2.536138 3.993651 4.122224 6 7 8 9 10 6 H 0.000000 7 C 2.098825 0.000000 8 H 3.047654 1.082849 0.000000 9 H 4.133539 3.499764 4.063125 0.000000 10 C 3.350820 2.595079 3.130115 1.102023 0.000000 11 H 3.990759 2.808426 2.963925 1.788587 1.073802 12 C 2.712487 2.878690 3.589386 2.166345 1.459309 13 H 2.886807 3.590470 4.453672 2.460491 2.180244 14 C 2.440642 2.762582 3.300354 3.370796 2.428586 15 H 2.536111 3.500666 4.087294 4.273807 3.422019 16 H 3.015755 2.712605 2.885958 3.749066 2.702725 11 12 13 14 15 11 H 0.000000 12 C 2.138548 0.000000 13 H 3.059589 1.084224 0.000000 14 C 2.699681 1.333999 2.091641 0.000000 15 H 3.774952 2.114625 2.437340 1.084792 0.000000 16 H 2.552803 2.099798 3.049973 1.065020 1.816870 16 16 H 0.000000 Interatomic angles: C1-C2-H3=151.5854 C2-C1-H4= 92.5592 C2-C1-H5=142.582 H4-C1-H5=110.5643 C1-C2-H6= 93.0376 H3-C2-H6=115.3763 C1-C2-C7= 31.0837 H3-C2-C7=121.5631 H6-C2-C7=121.7539 C2-C7-H8=119.4038 C2-C1-H9=118.2667 H4-C1-H9= 88.9421 H5-C1-H9= 92.0252 C2-C1-C10= 95.3841 H4-C1-C10=104.6107 H5-C1-C10=106.0593 H9-C1-C10= 26.831 C1-C10-H11=104.6162 C1-C10-C12=105.5317 H11-C10-C12=114.3212 C10-C12-H13=117.2383 C10-C12-C14=120.7194 H13-C12-C14=119.3961 C12-C14-H15=121.5717 C12-C14-H16=121.7526 H15-C14-H16=115.3686 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856110 1.227577 0.240528 2 6 0 -1.097010 -1.189833 0.279236 3 1 0 -1.350558 -2.130747 -0.196390 4 1 0 -0.836943 1.291225 1.315657 5 1 0 -1.282105 2.129694 -0.187305 6 1 0 -0.782773 -1.261567 1.292897 7 6 0 -1.412712 -0.018874 -0.276803 8 1 0 -1.822383 0.000519 -1.278978 9 1 0 1.311064 2.128127 0.192001 10 6 0 0.868987 1.216883 -0.242345 11 1 0 0.850766 1.280320 -1.314117 12 6 0 1.412256 -0.034202 0.276526 13 1 0 1.822727 -0.018646 1.279927 14 6 0 1.083737 -1.201920 -0.278509 15 1 0 1.327025 -2.145646 0.197902 16 1 0 0.768295 -1.271066 -1.293389 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5736859 4.0100346 2.4562457 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5021536514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.640107442 A.U. after 12 cycles Convg = 0.2509D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.22D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 57.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092479 0.030956544 -0.009712802 2 6 0.012740003 -0.033401619 0.009223073 3 1 -0.003166974 -0.002214656 -0.006150581 4 1 -0.001853699 -0.000143097 -0.000244449 5 1 -0.002152132 0.001945243 0.003014337 6 1 -0.005145518 0.000793621 0.000130632 7 6 0.007144350 0.000751734 0.003933712 8 1 -0.005109613 -0.000169201 0.000045938 9 1 0.007455998 -0.003050399 0.012711322 10 6 -0.007210521 -0.031385696 -0.012944060 11 1 0.004099626 0.000897752 -0.000624529 12 6 -0.008492113 0.000111409 0.003733587 13 1 0.006124429 0.000091398 0.000159871 14 6 -0.011932841 0.034569054 0.002997229 15 1 0.003514494 0.000994463 -0.006628809 16 1 0.004076990 -0.000746553 0.000355527 ------------------------------------------------------------------- Cartesian Forces: Max 0.034569054 RMS 0.010804604 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.020223( 1) 3 H 2 -0.006917( 2) 1 -0.000290( 16) 4 H 1 0.001822( 3) 2 0.000332( 17) 3 -0.001597( 30) 0 5 H 1 -0.004135( 4) 2 0.000912( 18) 3 -0.000563( 31) 0 6 H 2 0.005139( 5) 1 -0.000285( 19) 4 -0.001669( 32) 0 7 C 2 -0.026280( 6) 1 -0.026655( 20) 4 0.004107( 33) 0 8 H 7 -0.005082( 7) 2 0.000045( 21) 1 0.000988( 34) 0 9 H 1 -0.010518( 8) 7 -0.047553( 22) 2 0.003160( 35) 0 10 C 1 0.006120( 9) 7 0.193703( 23) 2 0.061690( 36) 0 11 H 10 0.004219( 10) 1 -0.000585( 24) 7 0.000669( 37) 0 12 C 10 0.015113( 11) 1 0.144756( 25) 7 -0.014271( 38) 0 13 H 12 -0.006104( 12) 10 0.000230( 26) 1 -0.000952( 39) 0 14 C 12 -0.005526( 13) 10 0.041184( 27) 1 0.065595( 40) 0 15 H 14 -0.007233( 14) 12 -0.001232( 28) 10 -0.003749( 41) 0 16 H 14 0.004077( 15) 12 0.000122( 29) 10 -0.001413( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.193702972 RMS 0.041764695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 15 Step number 3 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.33270 B2 0.00124 0.37321 B3 0.00052 -0.00004 0.38746 B4 0.00718 0.00021 0.00340 0.36980 B5 -0.00043 0.00320 0.00056 -0.00010 0.42073 B6 -0.18092 0.00271 0.00591 -0.00812 0.00629 B7 0.00013 0.00122 -0.00035 0.00111 -0.00022 B8 -0.00041 0.00005 0.00049 0.00071 0.00008 B9 0.04125 0.00023 0.00284 0.00216 -0.00259 B10 -0.00075 0.00000 -0.00060 0.00074 -0.00001 B11 -0.03706 -0.00009 -0.00052 -0.00059 0.00189 B12 -0.00028 -0.00009 0.00040 0.00000 0.00019 B13 0.01717 -0.00044 0.00090 -0.00012 0.00094 B14 0.00001 0.00045 0.00000 0.00001 0.00062 B15 0.00203 0.00062 -0.00001 -0.00003 -0.00027 A1 0.01355 -0.00046 0.00090 0.00126 -0.02115 A2 0.00963 -0.00074 -0.00199 -0.01868 0.00197 A3 0.08183 0.00235 -0.01201 0.00292 -0.00013 A4 0.00144 -0.02324 0.00140 -0.00060 -0.00221 A5 0.51867 -0.03432 0.02866 -0.01228 0.03131 A6 -0.00500 -0.00186 -0.00415 0.00124 0.00529 A7 -0.00183 -0.00015 0.00251 0.00149 -0.00055 A8 0.04827 -0.00122 -0.00856 -0.00813 -0.00286 A9 -0.00823 0.00012 0.00187 0.00003 -0.00010 A10 -0.01809 0.00051 -0.00443 0.00240 -0.00748 A11 0.00039 0.00021 0.00067 -0.00025 0.00009 A12 -0.02925 0.00077 -0.00068 0.00018 0.00215 A13 -0.00051 -0.00034 0.00005 -0.00001 -0.00019 A14 -0.00064 -0.00029 -0.00019 0.00007 0.00023 D1 -0.00257 0.00277 0.00968 0.00535 -0.00118 D2 -0.00694 -0.00034 -0.01062 -0.00537 0.00054 D3 0.01805 -0.00028 -0.00216 -0.00019 -0.01456 D4 -0.00238 -0.00254 0.00161 0.00603 0.01713 D5 -0.00078 -0.00091 0.00070 -0.00005 0.00099 D6 -0.00217 -0.00005 -0.00029 -0.00041 -0.00009 D7 0.04868 0.00113 0.00530 -0.00831 -0.01681 D8 -0.00105 -0.00001 0.00066 -0.00014 -0.00014 D9 -0.00165 -0.00017 -0.00228 0.00063 -0.00784 D10 0.00153 0.00008 -0.00056 0.00010 -0.00093 D11 -0.03624 -0.00081 -0.00188 -0.00067 -0.00195 D12 -0.00141 -0.00013 -0.00006 -0.00003 -0.00022 D13 0.00337 -0.00004 0.00020 0.00007 -0.00028 B6 B7 B8 B9 B10 B6 0.75345 B7 0.01298 0.37279 B8 0.00151 0.00024 0.18120 B9 -0.04406 -0.00005 -0.08770 0.24198 B10 0.00169 0.00040 -0.00051 0.00579 0.39535 B11 0.04573 -0.00034 -0.00782 0.04959 0.00453 B12 0.00008 -0.00005 0.00083 -0.00013 -0.00035 B13 -0.03408 -0.00005 0.00100 -0.00866 0.00180 B14 -0.00055 -0.00009 -0.00046 0.00103 -0.00004 B15 -0.00069 0.00020 0.00022 -0.00281 0.00056 A1 0.02221 -0.00204 0.00004 0.00052 0.00007 A2 0.02297 0.00475 -0.00043 -0.00134 0.00046 A3 -0.09181 -0.00137 0.00084 -0.01694 -0.00005 A4 0.03512 0.00505 0.00015 0.00834 -0.00013 A5 -0.17373 0.05242 -0.00282 0.01025 0.00072 A6 0.01165 0.00366 0.00009 -0.00096 -0.00043 A7 -0.00470 -0.00092 0.61983 -0.15294 0.01998 A8 -0.01819 0.00139 -0.61096 0.45895 -0.02613 A9 0.00989 0.00098 0.00220 0.02878 -0.00863 A10 0.03645 -0.00065 0.00073 0.34290 -0.00988 A11 0.00012 0.00004 0.00014 -0.00065 0.00418 A12 0.03036 0.00015 -0.00401 0.06921 -0.00384 A13 0.00165 0.00030 0.00017 -0.00004 0.00045 A14 -0.00024 0.00013 0.00004 0.00109 0.00183 D1 0.00228 0.00008 0.00141 -0.01913 0.00001 D2 0.01201 -0.00042 -0.00135 0.01652 -0.00004 D3 -0.03560 -0.00214 0.00106 0.02970 0.00027 D4 0.03158 0.00406 0.00078 -0.05217 -0.00220 D5 0.00466 0.00525 -0.00035 -0.00150 0.00071 D6 0.00312 0.00056 -0.03959 0.01547 -0.03087 D7 -0.02556 -0.00025 0.03706 0.12852 0.03029 D8 -0.00004 0.00007 0.00550 -0.01697 -0.00234 D9 0.01695 0.00095 -0.00837 -0.00876 -0.01738 D10 -0.00224 0.00004 0.00199 -0.00072 0.00046 D11 0.05181 0.00086 0.00050 0.12919 -0.00155 D12 0.01566 -0.00004 -0.00021 -0.00442 -0.00183 D13 -0.01053 0.00076 0.00050 0.02658 -0.00154 B11 B12 B13 B14 B15 B11 0.37272 B12 0.00532 0.36976 B13 0.04400 0.00742 0.65695 B14 -0.00037 0.00122 0.00537 0.37224 B15 0.00117 -0.00022 0.00428 0.00321 0.41740 A1 -0.00015 0.00030 -0.00242 -0.00030 -0.00013 A2 0.00008 -0.00003 -0.00153 -0.00002 -0.00013 A3 -0.00062 -0.00009 -0.00193 -0.00010 -0.00022 A4 0.00039 0.00032 -0.00292 -0.00029 0.00015 A5 -0.03012 -0.00089 0.01642 -0.00089 0.00123 A6 -0.00022 -0.00005 -0.00074 -0.00023 0.00024 A7 0.05946 0.00322 0.00392 0.00347 -0.00145 A8 -0.09224 -0.00471 0.03783 -0.00300 -0.00616 A9 -0.03146 -0.00252 0.00779 0.00012 -0.00161 A10 -0.02724 -0.00137 0.04191 -0.00243 -0.00426 A11 0.03636 -0.00164 -0.04088 0.00143 -0.00467 A12 0.07345 -0.02409 0.03716 0.00800 -0.01179 A13 0.00522 -0.00214 0.03872 0.00069 -0.02095 A14 -0.00279 0.00540 0.04046 -0.02257 0.00104 D1 0.00090 -0.00044 0.00460 -0.00016 -0.00027 D2 -0.00093 0.00045 0.00265 0.00005 0.00013 D3 0.00478 0.00084 -0.00995 0.00002 -0.00038 D4 0.00383 -0.00138 0.00022 0.00002 0.00076 D5 -0.00113 -0.00002 0.00094 -0.00002 0.00090 D6 0.05120 -0.00264 0.01511 0.00246 0.00068 D7 -0.09513 0.00370 0.01173 -0.00318 -0.00393 D8 0.03507 0.00437 -0.00175 -0.00070 0.00175 D9 0.00116 -0.00516 0.02039 0.00217 -0.00931 D10 0.00585 -0.00613 -0.01016 0.00140 -0.00243 D11 0.01635 0.00630 0.04893 -0.00088 -0.01301 D12 -0.01364 -0.00022 0.00109 0.00432 0.00275 D13 0.01308 -0.00084 -0.00953 -0.00455 -0.01252 A1 A2 A3 A4 A5 A1 0.26949 A2 0.00109 0.26813 A3 0.00600 0.06838 0.26157 A4 0.12139 0.00116 -0.00036 0.27130 A5 -0.17106 0.17521 -0.06429 0.13317 2.78998 A6 -0.00382 -0.01963 0.00679 0.01783 -0.27112 A7 -0.00015 0.00071 -0.00651 -0.00007 0.00155 A8 0.00979 0.01166 0.05058 0.02347 -0.14558 A9 0.00041 -0.00319 0.00514 -0.00020 -0.01644 A10 0.00608 0.01047 -0.01307 0.02831 -0.20885 A11 -0.00003 -0.00059 0.00078 0.00017 -0.00350 A12 -0.00011 -0.00075 -0.00259 -0.00043 -0.05593 A13 0.00113 0.00008 -0.00004 -0.00013 0.00117 A14 -0.00090 0.00000 0.00022 -0.00098 -0.00172 D1 0.00084 -0.06522 -0.01059 -0.00176 -0.01890 D2 0.00097 0.06386 0.00957 0.00107 0.00508 D3 0.00488 -0.00109 -0.00161 -0.00870 -0.00854 D4 -0.00580 0.07138 -0.03018 0.00913 0.12822 D5 -0.00346 0.00090 0.00250 0.00064 0.04650 D6 0.00009 -0.00151 0.00252 0.00016 0.00149 D7 0.00311 0.00009 0.05937 0.03093 -0.12937 D8 0.00003 0.00066 0.00022 -0.00016 -0.00086 D9 -0.00244 0.00426 -0.00296 0.00875 0.04006 D10 -0.00021 0.00041 -0.00041 0.00065 -0.00200 D11 0.00225 0.00066 -0.00061 0.00898 -0.05114 D12 0.00088 0.00034 -0.00013 0.00275 0.01339 D13 0.00022 -0.00055 -0.00104 -0.00016 0.00912 A6 A7 A8 A9 A10 A6 0.29656 A7 0.00076 4.10388 A8 -0.00145 -4.13485 5.43889 A9 -0.00163 -0.05634 0.03006 0.23196 A10 -0.00267 -0.08336 0.90290 0.03002 1.23275 A11 0.00028 -0.00815 0.00663 -0.01162 -0.01150 A12 -0.00299 0.05779 0.06025 0.00284 0.12691 A13 0.00026 0.00757 -0.01080 0.00042 -0.00719 A14 -0.00054 -0.00341 0.00003 -0.00002 -0.00421 D1 0.00228 -0.00733 0.02706 0.00422 -0.02666 D2 -0.00080 0.00697 -0.05886 -0.00466 0.00625 D3 -0.00086 -0.00384 0.12789 0.00222 0.14426 D4 -0.01404 -0.00233 -0.05102 -0.03061 -0.09736 D5 -0.02196 0.00041 -0.01375 0.00051 -0.00878 D6 -0.00129 -0.13073 0.14716 0.09208 -0.10943 D7 -0.00079 0.13428 0.28878 -0.07132 0.48061 D8 0.00023 -0.12226 0.13693 -0.00902 -0.05629 D9 0.00185 0.16217 -0.21837 0.06651 -0.05818 D10 -0.00015 -0.01000 0.01895 -0.01058 0.01045 D11 -0.00044 -0.01177 0.40398 -0.00967 0.41507 D12 0.00059 -0.00144 -0.03529 0.00183 -0.05575 D13 0.00053 -0.00375 0.12679 0.00475 0.11093 A11 A12 A13 A14 D1 A11 0.29511 A12 0.14386 0.45287 A13 0.00410 0.02372 0.26885 A14 -0.01975 -0.01771 0.11495 0.27031 D1 -0.00063 -0.00451 0.00048 0.00147 0.11721 D2 0.00022 -0.00033 0.00013 -0.00018 -0.08313 D3 -0.00055 -0.00141 0.00077 -0.00009 -0.00772 D4 -0.00049 0.00915 -0.00146 -0.00069 -0.07211 D5 0.00028 -0.00289 0.00009 -0.00063 0.01780 D6 -0.00693 0.04113 0.00775 0.00140 0.00060 D7 0.00627 -0.05332 -0.00888 -0.00865 0.05763 D8 0.01716 -0.00100 0.00050 0.00132 0.00134 D9 -0.02509 0.00919 0.00697 -0.00695 0.00859 D10 0.02609 0.03143 -0.00247 0.00337 -0.00020 D11 -0.02365 0.08665 0.00251 -0.00571 -0.00368 D12 0.00663 -0.03831 -0.01460 -0.01995 -0.00021 D13 0.01007 0.02652 0.02338 0.01006 -0.00044 D2 D3 D4 D5 D6 D2 0.08258 D3 0.00080 0.17414 D4 0.04407 -0.17175 0.44198 D5 -0.00269 0.04176 -0.06638 0.09607 D6 -0.00050 0.00074 -0.00082 0.00044 0.74213 D7 -0.06438 0.15183 -0.33614 -0.00770 -0.74772 D8 -0.00120 -0.00038 -0.00049 -0.00048 0.19025 D9 0.00229 0.06756 -0.08058 -0.00137 0.20745 D10 0.00031 -0.00057 0.00077 -0.00136 -0.00115 D11 -0.00332 0.07521 -0.06494 -0.00486 0.00158 D12 0.00020 0.00123 -0.00023 -0.00041 -0.00540 D13 0.00134 0.00047 -0.00177 0.00021 -0.00047 D7 D8 D9 D10 D11 D7 1.35486 D8 -0.18832 0.24888 D9 -0.04520 -0.13100 0.41687 D10 0.00695 0.00335 -0.00307 0.10099 D11 0.24338 0.00741 0.15679 -0.08134 0.47325 D12 -0.00795 -0.00231 0.01864 -0.02711 0.01283 D13 0.06352 -0.00016 0.05700 -0.03444 0.16471 D12 D13 D12 0.10793 D13 -0.01511 0.12692 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 127.88488 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.59145 0.00264 0.00165 0.00169 0.00333 4.59479 B2 2.04913 -0.00703 -0.01609 -0.00290 -0.01899 2.03014 B3 2.03558 0.00214 0.00481 0.00103 0.00585 2.04143 B4 2.05131 -0.00359 -0.00823 -0.00129 -0.00951 2.04180 B5 2.01005 0.00531 0.01143 0.00190 0.01333 2.02338 B6 2.52120 -0.00266 0.00112 -0.00104 0.00008 2.52128 B7 2.04629 -0.00497 -0.01143 -0.00204 -0.01347 2.03282 B8 4.43582 -0.01133 -0.02088 -0.00978 -0.03066 4.40517 B9 3.38532 -0.01133 0.00145 -0.00916 -0.00771 3.37761 B10 2.02919 0.00473 0.01022 0.00196 0.01218 2.04137 B11 2.75769 0.00449 0.00108 0.00262 0.00370 2.76139 B12 2.04889 -0.00598 -0.01362 -0.00244 -0.01606 2.03283 B13 2.52089 -0.00085 0.00138 -0.00099 0.00039 2.52128 B14 2.04996 -0.00730 -0.01679 -0.00303 -0.01982 2.03014 B15 2.01260 0.00427 0.00928 0.00153 0.01081 2.02341 A1 2.64566 0.00037 0.00012 0.00043 0.00055 2.64621 A2 1.61546 -0.00029 -0.00014 -0.00077 -0.00091 1.61455 A3 2.48853 -0.00119 0.00018 -0.00231 -0.00213 2.48640 A4 1.62381 -0.00077 -0.00074 -0.00074 -0.00148 1.62233 A5 0.54251 -0.00113 -0.00029 0.00021 -0.00008 0.54243 A6 2.08399 -0.00007 -0.00046 0.00021 -0.00025 2.08374 A7 2.30806 -0.00729 -0.00557 0.00087 -0.00470 2.30336 A8 1.84060 0.01211 0.00056 0.00148 0.00204 1.84264 A9 1.82590 0.00077 -0.00174 0.00189 0.00015 1.82605 A10 1.84188 0.00741 -0.00052 0.00128 0.00076 1.84264 A11 2.04619 -0.00029 -0.00062 -0.00028 -0.00089 2.04530 A12 2.10695 0.00362 0.00094 0.00041 0.00135 2.10830 A13 2.12183 0.00057 0.00029 0.00060 0.00090 2.12272 A14 2.12498 0.00017 -0.00114 0.00024 -0.00090 2.12408 D1 2.84021 0.00051 0.00013 0.00266 0.00279 2.84300 D2 0.57871 0.00300 -0.00217 0.00873 0.00656 0.58527 D3 -0.29397 -0.00377 0.00122 -0.00496 -0.00375 -0.29771 D4 2.47878 0.00092 0.00081 -0.00140 -0.00060 2.47819 D5 2.81092 0.00072 -0.00005 0.00123 0.00118 2.81210 D6 1.22273 0.00208 0.00006 0.00141 0.00146 1.22419 D7 1.25516 0.00442 -0.00070 0.00141 0.00071 1.25587 D8 1.15466 -0.00052 -0.00086 -0.00040 -0.00125 1.15341 D9 -0.95625 0.00103 0.00105 0.00005 0.00109 -0.95516 D10 -1.56201 -0.00043 -0.00126 0.00001 -0.00125 -1.56325 D11 1.25587 0.00432 -0.00129 0.00131 0.00002 1.25589 D12 -2.94285 0.00131 -0.00046 0.00208 0.00161 -2.94123 D13 0.43720 -0.00400 0.00013 -0.00423 -0.00409 0.43311 Item Value Threshold Pt 15 Converged? Maximum Force 0.012108 0.000450 NO RMS Force 0.004628 0.000300 NO Maximum Displacement 0.030656 0.001800 NO RMS Displacement 0.008333 0.001200 NO Predicted change in energy=-6.151895D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.431456( 1) 3 3 H 2 1.074305( 2) 1 151.617( 16) 4 4 H 1 1.080276( 3) 2 92.507( 17) 3 162.892( 30) 0 5 5 H 1 1.080475( 4) 2 142.460( 18) 3 33.533( 31) 0 6 6 H 2 1.070728( 5) 1 92.953( 19) 4 -17.058( 32) 0 7 7 C 2 1.334204( 6) 1 31.079( 20) 4 141.990( 33) 0 8 8 H 7 1.075723( 7) 2 119.390( 21) 1 161.122( 34) 0 9 9 H 1 2.331113( 8) 7 131.973( 22) 2 70.141( 35) 0 10 10 C 1 1.787355( 9) 7 105.576( 23) 2 71.956( 36) 0 11 11 H 10 1.080249( 10) 1 104.625( 24) 7 66.085( 37) 0 12 12 C 10 1.461265( 11) 1 105.575( 25) 7 -54.727( 38) 0 13 13 H 12 1.075725( 12) 10 117.187( 26) 1 -89.568( 39) 0 14 14 C 12 1.334204( 13) 10 120.797( 27) 1 71.957( 40) 0 15 15 H 14 1.074304( 14) 12 121.623( 28) 10 -168.520( 41) 0 16 16 H 14 1.070742( 15) 12 121.701( 29) 10 24.815( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.431456 3 1 0 0.510692 0.000000 3.376615 4 1 0 -1.031489 -0.317483 -0.047251 5 1 0 0.548777 -0.363687 -0.856739 6 1 0 -1.069306 -0.000938 2.486608 7 6 0 0.643418 -0.245730 1.288771 8 1 0 1.715769 -0.330642 1.294459 9 1 0 -0.589968 1.970174 -1.097471 10 6 0 -0.066644 1.777820 -0.171905 11 1 0 0.966600 2.083241 -0.249768 12 6 0 -0.745414 2.262843 1.027811 13 1 0 -1.817268 2.344411 0.987053 14 6 0 -0.135014 2.241058 2.213997 15 1 0 -0.671945 2.419854 3.127160 16 1 0 0.932343 2.255316 2.297880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.431456 0.000000 3 H 3.415017 1.074305 0.000000 4 H 1.080276 2.703471 3.768551 0.000000 5 H 1.080475 3.353454 4.249118 1.776132 0.000000 6 H 2.706776 1.070728 1.813424 2.553835 3.731990 7 C 1.461266 1.334204 2.106441 2.143691 2.150833 8 H 2.174583 2.084695 2.428356 3.057414 2.447573 9 H 2.331113 4.084480 5.011037 2.555636 2.607987 10 C 1.787355 3.153185 4.010731 2.310143 2.331049 11 H 2.310107 3.530322 4.206947 3.129992 2.555474 12 C 2.594706 2.765198 3.495017 2.809926 3.482114 13 H 3.126179 3.299246 4.077458 2.961910 4.041228 14 C 3.153150 2.255628 2.605946 3.530304 4.084322 15 H 4.010777 2.605994 2.704912 4.207038 5.010959 16 H 3.352009 2.444086 2.535332 3.996944 4.117999 6 7 8 9 10 6 H 0.000000 7 C 2.104319 0.000000 8 H 3.047387 1.075723 0.000000 9 H 4.118334 3.482186 4.041226 0.000000 10 C 3.352164 2.594709 3.126153 1.080528 0.000000 11 H 3.997058 2.809921 2.961879 1.776032 1.080249 12 C 2.712508 2.879217 3.585344 2.150963 1.461265 13 H 2.882494 3.585364 4.442157 2.447767 2.174602 14 C 2.444128 2.765160 3.299180 3.353533 2.431419 15 H 2.535435 3.495024 4.077402 4.249287 3.415030 16 H 3.022068 2.712380 2.882324 3.731909 2.706624 11 12 13 14 15 11 H 0.000000 12 C 2.143702 0.000000 13 H 3.057426 1.075725 0.000000 14 C 2.703442 1.334204 2.084719 0.000000 15 H 3.768525 2.106494 2.428479 1.074304 0.000000 16 H 2.553682 2.104281 3.047386 1.070742 1.813427 16 16 H 0.000000 Interatomic angles: C1-C2-H3=151.6166 C2-C1-H4= 92.5069 C2-C1-H5=142.46 H4-C1-H5=110.5705 C1-C2-H6= 92.9525 H3-C2-H6=115.4309 C1-C2-C7= 31.0791 H3-C2-C7=121.6179 H6-C2-C7=121.7061 C2-C7-H8=119.3897 C2-C1-H9=118.0858 H4-C1-H9= 89.2058 H5-C1-H9= 92.2763 C2-C1-C10= 95.5192 H4-C1-C10=104.6263 H5-C1-C10=106.1098 H9-C1-C10= 26.4437 C1-C10-H11=104.6251 C1-C10-C12=105.5754 H11-C10-C12=114.1815 C10-C12-H13=117.1871 C10-C12-C14=120.7968 H13-C12-C14=119.3917 C12-C14-H15=121.6231 C12-C14-H16=121.701 H15-C14-H16=115.4301 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860677 1.223603 0.239656 2 6 0 -1.093330 -1.196396 0.277802 3 1 0 -1.338948 -2.129851 -0.193860 4 1 0 -0.843665 1.286440 1.317969 5 1 0 -1.290192 2.118980 -0.186070 6 1 0 -0.774571 -1.266379 1.297583 7 6 0 -1.412431 -0.026390 -0.278400 8 1 0 -1.819314 -0.008683 -1.274047 9 1 0 1.291128 2.118554 0.185925 10 6 0 0.861214 1.223229 -0.239642 11 1 0 0.844207 1.286099 -1.317926 12 6 0 1.412427 -0.026993 0.278437 13 1 0 1.819343 -0.009468 1.274076 14 6 0 1.092798 -1.196835 -0.277809 15 1 0 1.338057 -2.130467 0.193687 16 1 0 0.773955 -1.266536 -1.297598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5756331 4.0099533 2.4566917 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6292727726 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.641341705 A.U. after 12 cycles Convg = 0.2822D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.21D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 57.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003670865 0.031325765 -0.006651187 2 6 0.004104675 -0.033487331 0.002730297 3 1 0.000178710 -0.002249338 0.000270602 4 1 0.000217931 0.000362722 -0.000132155 5 1 -0.000403083 0.000704106 0.000096942 6 1 0.000303157 0.000678308 -0.000193899 7 6 0.001437973 0.001357632 0.004060757 8 1 0.000035802 -0.000580089 0.000028232 9 1 0.000395016 -0.000682184 0.000283055 10 6 0.003749939 -0.032012038 -0.000498300 11 1 -0.000192463 -0.000375872 -0.000052014 12 6 -0.001560340 -0.000556791 0.004199353 13 1 -0.000032139 0.000575570 -0.000083825 14 6 -0.004067953 0.033386504 -0.003820792 15 1 -0.000186245 0.002253477 -0.000172106 16 1 -0.000310115 -0.000700440 -0.000064963 ------------------------------------------------------------------- Cartesian Forces: Max 0.033487331 RMS 0.009600673 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.019914( 1) 3 H 2 0.000323( 2) 1 -0.000058( 16) 4 H 1 -0.000309( 3) 2 0.000298( 17) 3 -0.001718( 30) 0 5 H 1 -0.000519( 4) 2 0.001053( 18) 3 -0.000453( 31) 0 6 H 2 -0.000313( 5) 1 -0.000360( 19) 4 -0.001370( 32) 0 7 C 2 -0.026658( 6) 1 -0.027908( 20) 4 0.003664( 33) 0 8 H 7 0.000082( 7) 2 0.000140( 21) 1 0.001013( 34) 0 9 H 1 -0.000810( 8) 7 0.000019( 22) 2 0.000701( 35) 0 10 C 1 0.002701( 9) 7 0.146438( 23) 2 0.064696( 36) 0 11 H 10 -0.000287( 10) 1 -0.000610( 24) 7 0.000192( 37) 0 12 C 10 0.014511( 11) 1 0.145339( 25) 7 -0.013528( 38) 0 13 H 12 0.000079( 12) 10 0.000231( 26) 1 -0.001023( 39) 0 14 C 12 -0.006266( 13) 10 0.041050( 27) 1 0.066061( 40) 0 15 H 14 0.000322( 14) 12 -0.001058( 28) 10 -0.003774( 41) 0 16 H 14 -0.000324( 15) 12 -0.000043( 29) 10 -0.001200( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.146437843 RMS 0.036243092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 15 Step number 4 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.33097 B2 0.00125 0.39611 B3 0.00057 -0.00004 0.38033 B4 0.00711 0.00021 0.00339 0.38099 B5 -0.00045 0.00319 0.00057 -0.00010 0.40353 B6 -0.18065 0.00247 0.00586 -0.00804 0.00655 B7 0.00009 0.00120 -0.00035 0.00110 -0.00022 B8 -0.00036 0.00005 0.00049 0.00070 0.00009 B9 0.04113 0.00026 0.00294 0.00218 -0.00261 B10 -0.00075 0.00000 -0.00061 0.00075 -0.00001 B11 -0.03629 -0.00006 -0.00052 -0.00058 0.00188 B12 -0.00028 -0.00009 0.00040 0.00000 0.00020 B13 0.01688 -0.00043 0.00088 -0.00012 0.00096 B14 0.00005 0.00044 0.00000 0.00001 0.00062 B15 0.00202 0.00062 -0.00001 -0.00003 -0.00028 A1 0.01361 -0.00017 0.00092 0.00125 -0.02164 A2 0.00964 -0.00073 -0.00222 -0.01846 0.00200 A3 0.08199 0.00233 -0.01204 0.00294 -0.00012 A4 0.00144 -0.02279 0.00141 -0.00059 -0.00268 A5 0.51515 -0.03417 0.02875 -0.01220 0.03148 A6 -0.00513 -0.00186 -0.00417 0.00124 0.00534 A7 -0.00170 -0.00014 0.00246 0.00140 -0.00056 A8 0.04887 -0.00111 -0.00860 -0.00805 -0.00293 A9 -0.00805 0.00012 0.00192 0.00000 -0.00011 A10 -0.01602 0.00066 -0.00438 0.00245 -0.00757 A11 0.00037 0.00021 0.00068 -0.00025 0.00009 A12 -0.02862 0.00088 -0.00068 0.00020 0.00212 A13 -0.00047 -0.00035 0.00005 -0.00001 -0.00018 A14 -0.00057 -0.00026 -0.00019 0.00007 0.00023 D1 -0.00237 0.00273 0.00985 0.00528 -0.00126 D2 -0.00685 -0.00034 -0.01079 -0.00530 0.00054 D3 0.01815 -0.00018 -0.00217 -0.00020 -0.01456 D4 -0.00296 -0.00260 0.00140 0.00607 0.01721 D5 -0.00079 -0.00088 0.00067 -0.00003 0.00096 D6 -0.00212 -0.00005 -0.00025 -0.00045 -0.00009 D7 0.04963 0.00115 0.00550 -0.00832 -0.01691 D8 -0.00107 -0.00001 0.00065 -0.00012 -0.00014 D9 -0.00092 -0.00026 -0.00227 0.00065 -0.00792 D10 0.00156 0.00008 -0.00057 0.00010 -0.00095 D11 -0.03491 -0.00079 -0.00187 -0.00066 -0.00204 D12 -0.00136 -0.00014 -0.00006 -0.00003 -0.00025 D13 0.00329 -0.00006 0.00019 0.00006 -0.00030 B6 B7 B8 B9 B10 B6 0.75409 B7 0.01284 0.38897 B8 0.00148 0.00024 0.19850 B9 -0.04400 -0.00006 -0.09302 0.24195 B10 0.00168 0.00040 -0.00074 0.00614 0.38039 B11 0.04483 -0.00035 -0.00829 0.04993 0.00465 B12 0.00009 -0.00005 0.00080 -0.00012 -0.00035 B13 -0.03332 -0.00005 0.00092 -0.00858 0.00179 B14 -0.00059 -0.00009 -0.00048 0.00107 -0.00004 B15 -0.00066 0.00020 0.00023 -0.00283 0.00057 A1 0.02233 -0.00203 0.00004 0.00052 0.00007 A2 0.02289 0.00471 -0.00039 -0.00142 0.00046 A3 -0.09200 -0.00137 0.00093 -0.01724 -0.00004 A4 0.03494 0.00503 0.00015 0.00846 -0.00014 A5 -0.17268 0.05191 -0.00278 0.01006 0.00072 A6 0.01180 0.00373 0.00008 -0.00095 -0.00045 A7 -0.00483 -0.00094 0.71469 -0.21198 0.02031 A8 -0.02009 0.00139 -0.70540 0.51659 -0.02644 A9 0.00961 0.00097 0.00277 0.02824 -0.00879 A10 0.03361 -0.00066 0.00158 0.34142 -0.00979 A11 0.00015 0.00004 0.00019 -0.00072 0.00421 A12 0.02994 0.00015 -0.00438 0.06945 -0.00385 A13 0.00152 0.00030 0.00012 0.00004 0.00047 A14 -0.00032 0.00013 0.00007 0.00125 0.00184 D1 0.00210 0.00009 0.00149 -0.01927 0.00002 D2 0.01188 -0.00042 -0.00141 0.01675 -0.00004 D3 -0.03530 -0.00211 0.00106 0.02966 0.00026 D4 0.03181 0.00399 0.00086 -0.05214 -0.00226 D5 0.00459 0.00519 -0.00035 -0.00151 0.00071 D6 0.00307 0.00056 -0.04443 0.01882 -0.03271 D7 -0.02754 -0.00025 0.04192 0.12468 0.03218 D8 -0.00003 0.00007 0.00641 -0.01759 -0.00312 D9 0.01580 0.00097 -0.00929 -0.00766 -0.01736 D10 -0.00228 0.00003 0.00202 -0.00074 0.00051 D11 0.04977 0.00086 0.00059 0.12876 -0.00147 D12 0.01528 -0.00003 -0.00017 -0.00426 -0.00182 D13 -0.01040 0.00075 0.00052 0.02655 -0.00154 B11 B12 B13 B14 B15 B11 0.36976 B12 0.00523 0.38896 B13 0.04324 0.00727 0.65657 B14 -0.00035 0.00120 0.00514 0.39611 B15 0.00115 -0.00022 0.00447 0.00319 0.40349 A1 -0.00014 0.00030 -0.00245 -0.00030 -0.00011 A2 0.00007 -0.00004 -0.00154 -0.00002 -0.00013 A3 -0.00064 -0.00010 -0.00192 -0.00009 -0.00023 A4 0.00042 0.00032 -0.00292 -0.00027 0.00014 A5 -0.02953 -0.00089 0.01588 -0.00096 0.00123 A6 -0.00021 -0.00005 -0.00075 -0.00023 0.00025 A7 0.05965 0.00311 0.00398 0.00343 -0.00145 A8 -0.09059 -0.00461 0.03642 -0.00283 -0.00626 A9 -0.03104 -0.00248 0.00765 0.00013 -0.00161 A10 -0.02634 -0.00136 0.04002 -0.00234 -0.00436 A11 0.03638 -0.00168 -0.04104 0.00145 -0.00473 A12 0.07323 -0.02399 0.03629 0.00802 -0.01195 A13 0.00533 -0.00213 0.03889 0.00091 -0.02145 A14 -0.00280 0.00536 0.04024 -0.02221 0.00054 D1 0.00086 -0.00044 0.00445 -0.00016 -0.00029 D2 -0.00088 0.00045 0.00261 0.00005 0.00013 D3 0.00463 0.00084 -0.00982 -0.00001 -0.00039 D4 0.00387 -0.00136 0.00037 0.00005 0.00080 D5 -0.00113 -0.00002 0.00095 -0.00002 0.00091 D6 0.05287 -0.00261 0.01536 0.00248 0.00069 D7 -0.09563 0.00365 0.01051 -0.00318 -0.00405 D8 0.03501 0.00432 -0.00180 -0.00070 0.00178 D9 0.00187 -0.00505 0.02017 0.00206 -0.00939 D10 0.00579 -0.00607 -0.01008 0.00137 -0.00241 D11 0.01698 0.00623 0.04773 -0.00084 -0.01315 D12 -0.01331 -0.00021 0.00098 0.00421 0.00274 D13 0.01309 -0.00082 -0.00925 -0.00436 -0.01261 A1 A2 A3 A4 A5 A1 0.26962 A2 0.00110 0.26810 A3 0.00604 0.06786 0.26203 A4 0.12147 0.00114 -0.00035 0.27153 A5 -0.17116 0.17517 -0.06487 0.13311 2.77954 A6 -0.00404 -0.01970 0.00693 0.01794 -0.27140 A7 -0.00016 0.00070 -0.00669 -0.00009 0.00173 A8 0.00997 0.01193 0.05127 0.02371 -0.14266 A9 0.00041 -0.00324 0.00521 -0.00021 -0.01621 A10 0.00620 0.01049 -0.01321 0.02874 -0.20671 A11 -0.00002 -0.00060 0.00078 0.00017 -0.00351 A12 0.00001 -0.00077 -0.00258 -0.00038 -0.05469 A13 0.00111 0.00007 -0.00006 -0.00012 0.00100 A14 -0.00089 0.00000 0.00022 -0.00097 -0.00161 D1 0.00110 -0.06557 -0.01056 -0.00133 -0.01944 D2 0.00099 0.06421 0.00952 0.00106 0.00515 D3 0.00451 -0.00112 -0.00164 -0.00858 -0.00894 D4 -0.00569 0.07169 -0.03025 0.00856 0.12892 D5 -0.00360 0.00091 0.00248 0.00069 0.04635 D6 0.00010 -0.00152 0.00256 0.00016 0.00155 D7 0.00304 -0.00002 0.05987 0.03125 -0.12987 D8 0.00003 0.00070 0.00025 -0.00016 -0.00088 D9 -0.00266 0.00428 -0.00298 0.00885 0.03777 D10 -0.00023 0.00041 -0.00043 0.00064 -0.00202 D11 0.00221 0.00067 -0.00063 0.00908 -0.05100 D12 0.00084 0.00034 -0.00015 0.00273 0.01311 D13 0.00021 -0.00055 -0.00105 -0.00016 0.00883 A6 A7 A8 A9 A10 A6 0.29689 A7 0.00078 4.55652 A8 -0.00150 -4.58843 5.89360 A9 -0.00163 -0.05675 0.03082 0.23299 A10 -0.00265 -0.08422 0.90602 0.02996 1.23521 A11 0.00028 -0.00861 0.00700 -0.01158 -0.01136 A12 -0.00298 0.05778 0.06162 0.00299 0.12604 A13 0.00026 0.00752 -0.01046 0.00043 -0.00674 A14 -0.00054 -0.00333 0.00072 0.00002 -0.00366 D1 0.00222 -0.00746 0.02830 0.00425 -0.02635 D2 -0.00076 0.00707 -0.05904 -0.00468 0.00647 D3 -0.00081 -0.00391 0.12760 0.00216 0.14371 D4 -0.01396 -0.00232 -0.05189 -0.03078 -0.09754 D5 -0.02186 0.00047 -0.01399 0.00051 -0.00887 D6 -0.00132 -0.15656 0.17038 0.09462 -0.11204 D7 -0.00077 0.16018 0.26649 -0.07350 0.48504 D8 0.00024 -0.12167 0.13628 -0.00856 -0.05643 D9 0.00184 0.16260 -0.21745 0.06664 -0.05727 D10 -0.00015 -0.01017 0.01920 -0.01042 0.01081 D11 -0.00043 -0.01182 0.40537 -0.00942 0.41620 D12 0.00059 -0.00140 -0.03437 0.00184 -0.05396 D13 0.00054 -0.00378 0.12642 0.00469 0.11081 A11 A12 A13 A14 D1 A11 0.29555 A12 0.14420 0.45145 A13 0.00433 0.02430 0.26931 A14 -0.01983 -0.01781 0.11538 0.27060 D1 -0.00065 -0.00439 0.00045 0.00146 0.11765 D2 0.00024 -0.00033 0.00014 -0.00018 -0.08379 D3 -0.00056 -0.00141 0.00076 -0.00007 -0.00778 D4 -0.00047 0.00894 -0.00142 -0.00071 -0.07204 D5 0.00029 -0.00294 0.00010 -0.00062 0.01780 D6 -0.00760 0.04214 0.00798 0.00142 0.00058 D7 0.00690 -0.05268 -0.00910 -0.00825 0.05816 D8 0.01729 -0.00098 0.00049 0.00132 0.00136 D9 -0.02554 0.01137 0.00674 -0.00658 0.00830 D10 0.02596 0.03138 -0.00238 0.00326 -0.00021 D11 -0.02360 0.08806 0.00246 -0.00490 -0.00357 D12 0.00661 -0.03736 -0.01440 -0.01948 -0.00023 D13 0.01003 0.02691 0.02289 0.01014 -0.00045 D2 D3 D4 D5 D6 D2 0.08325 D3 0.00079 0.17427 D4 0.04427 -0.17177 0.44222 D5 -0.00264 0.04189 -0.06637 0.09616 D6 -0.00049 0.00074 -0.00084 0.00048 0.69390 D7 -0.06470 0.15131 -0.33691 -0.00770 -0.69952 D8 -0.00122 -0.00038 -0.00056 -0.00047 0.19465 D9 0.00226 0.06695 -0.07974 -0.00134 0.21152 D10 0.00032 -0.00058 0.00079 -0.00138 -0.00138 D11 -0.00325 0.07430 -0.06433 -0.00487 0.00149 D12 0.00022 0.00121 -0.00020 -0.00041 -0.00549 D13 0.00134 0.00038 -0.00164 0.00022 -0.00053 D7 D8 D9 D10 D11 D7 1.30666 D8 -0.19262 0.24973 D9 -0.05117 -0.13106 0.41225 D10 0.00720 0.00335 -0.00323 0.10124 D11 0.24265 0.00742 0.15445 -0.08180 0.47222 D12 -0.00753 -0.00231 0.01812 -0.02727 0.01343 D13 0.06287 -0.00019 0.05645 -0.03464 0.16452 D12 D13 D12 0.10751 D13 -0.01508 0.12719 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 135.94574 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.59479 0.00001 -0.00128 0.00005 -0.00123 4.59356 B2 2.03014 0.00007 -0.00047 0.00090 0.00043 2.03057 B3 2.04143 0.00000 -0.00004 -0.00023 -0.00028 2.04115 B4 2.04180 0.00003 -0.00043 0.00047 0.00004 2.04184 B5 2.02338 0.00001 0.00045 -0.00062 -0.00017 2.02322 B6 2.52128 -0.00003 0.00129 -0.00020 0.00109 2.52237 B7 2.03282 0.00004 -0.00035 0.00063 0.00029 2.03311 B8 4.40517 0.00013 0.00509 0.00062 0.00570 4.41087 B9 3.37761 -0.00002 0.00915 -0.00107 0.00809 3.38570 B10 2.04137 0.00000 0.00014 -0.00052 -0.00038 2.04100 B11 2.76139 0.00000 -0.00235 0.00020 -0.00215 2.75924 B12 2.03283 0.00005 -0.00041 0.00076 0.00034 2.03317 B13 2.52128 -0.00003 0.00130 -0.00021 0.00108 2.52236 B14 2.03014 0.00007 -0.00049 0.00094 0.00045 2.03059 B15 2.02341 0.00000 0.00038 -0.00051 -0.00013 2.02328 A1 2.64621 -0.00002 -0.00039 0.00004 -0.00036 2.64585 A2 1.61455 -0.00001 0.00071 -0.00007 0.00064 1.61519 A3 2.48640 -0.00002 0.00229 -0.00026 0.00203 2.48843 A4 1.62233 -0.00001 0.00056 -0.00002 0.00054 1.62287 A5 0.54243 -0.00001 -0.00027 0.00004 -0.00023 0.54221 A6 2.08374 0.00000 -0.00030 0.00006 -0.00024 2.08350 A7 2.30336 0.00009 -0.00195 0.00049 -0.00146 2.30190 A8 1.84264 -0.00005 -0.00131 0.00011 -0.00120 1.84144 A9 1.82605 0.00001 -0.00223 0.00033 -0.00191 1.82415 A10 1.84264 -0.00001 -0.00134 0.00017 -0.00117 1.84146 A11 2.04530 0.00000 0.00015 0.00001 0.00017 2.04547 A12 2.10830 0.00000 -0.00020 -0.00003 -0.00023 2.10807 A13 2.12272 -0.00001 -0.00054 0.00004 -0.00050 2.12223 A14 2.12408 -0.00001 -0.00048 0.00011 -0.00037 2.12371 D1 2.84300 0.00002 -0.00267 0.00028 -0.00239 2.84062 D2 0.58527 -0.00001 -0.00908 0.00108 -0.00801 0.57726 D3 -0.29771 0.00000 0.00511 -0.00060 0.00451 -0.29320 D4 2.47819 0.00000 0.00157 -0.00020 0.00137 2.47956 D5 2.81210 0.00001 -0.00117 0.00013 -0.00104 2.81107 D6 1.22419 0.00000 -0.00133 0.00014 -0.00118 1.22300 D7 1.25587 0.00001 -0.00149 0.00020 -0.00129 1.25457 D8 1.15341 0.00001 0.00020 0.00002 0.00022 1.15363 D9 -0.95516 -0.00001 0.00015 -0.00007 0.00008 -0.95508 D10 -1.56325 0.00000 -0.00028 0.00009 -0.00019 -1.56345 D11 1.25589 0.00002 -0.00151 0.00023 -0.00128 1.25461 D12 -2.94123 0.00001 -0.00219 0.00025 -0.00194 -2.94317 D13 0.43311 -0.00001 0.00412 -0.00044 0.00367 0.43678 Item Value Threshold Pt 15 Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008086 0.001800 NO RMS Displacement 0.002373 0.001200 NO Predicted change in energy=-1.114623D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.430807( 1) 3 3 H 2 1.074533( 2) 1 151.596( 16) 4 4 H 1 1.080130( 3) 2 92.544( 17) 3 162.755( 30) 0 5 5 H 1 1.080496( 4) 2 142.576( 18) 3 33.075( 31) 0 6 6 H 2 1.070639( 5) 1 92.984( 19) 4 -16.799( 32) 0 7 7 C 2 1.334781( 6) 1 31.066( 20) 4 142.068( 33) 0 8 8 H 7 1.075874( 7) 2 119.376( 21) 1 161.062( 34) 0 9 9 H 1 2.334131( 8) 7 131.889( 22) 2 70.073( 35) 0 10 10 C 1 1.791634( 9) 7 105.507( 23) 2 71.882( 36) 0 11 11 H 10 1.080048( 10) 1 104.516( 24) 7 66.098( 37) 0 12 12 C 10 1.460129( 11) 1 105.508( 25) 7 -54.722( 38) 0 13 13 H 12 1.075908( 12) 10 117.197( 26) 1 -89.579( 39) 0 14 14 C 12 1.334778( 13) 10 120.784( 27) 1 71.884( 40) 0 15 15 H 14 1.074543( 14) 12 121.595( 28) 10 -168.631( 41) 0 16 16 H 14 1.070675( 15) 12 121.680( 29) 10 25.026( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.430807 3 1 0 0.511138 0.000000 3.375983 4 1 0 -1.030558 -0.319893 -0.047937 5 1 0 0.550222 -0.358338 -0.858092 6 1 0 -1.069156 -0.008311 2.486533 7 6 0 0.644372 -0.243323 1.287470 8 1 0 1.717261 -0.323218 1.293020 9 1 0 -0.599203 1.972431 -1.094823 10 6 0 -0.074611 1.782075 -0.169098 11 1 0 0.957674 2.090099 -0.246653 12 6 0 -0.754778 2.259997 1.031294 13 1 0 -1.827203 2.336671 0.991251 14 6 0 -0.143850 2.236366 2.217819 15 1 0 -0.681555 2.411749 3.131470 16 1 0 0.923350 2.257751 2.301301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.430807 0.000000 3 H 3.414458 1.074533 0.000000 4 H 1.080130 2.703434 3.768606 0.000000 5 H 1.080496 3.353804 4.249391 1.776709 0.000000 6 H 2.706660 1.070639 1.813428 2.553842 3.732481 7 C 1.460137 1.334781 2.106856 2.143494 2.150704 8 H 2.173788 2.085189 2.428567 3.057562 2.447549 9 H 2.334131 4.084066 5.011133 2.556714 2.609542 10 C 1.791634 3.152913 4.010797 2.312312 2.333773 11 H 2.312248 3.529086 4.206115 3.130594 2.556310 12 C 2.596313 2.763315 3.493951 2.810094 3.482597 13 H 3.127503 3.297123 4.076128 2.961737 4.041694 14 C 3.152895 2.251086 2.602246 3.529074 4.083559 15 H 4.010879 2.602303 2.701636 4.206222 5.010714 16 H 3.353506 2.442701 2.534226 3.997616 4.118849 6 7 8 9 10 6 H 0.000000 7 C 2.104556 0.000000 8 H 3.047582 1.075874 0.000000 9 H 4.119503 3.483011 4.042005 0.000000 10 C 3.353651 2.596298 3.127435 1.080926 0.000000 11 H 3.997708 2.810080 2.961700 1.776824 1.080048 12 C 2.713259 2.879211 3.585035 2.151110 1.460129 13 H 2.882610 3.585079 4.441767 2.447929 2.173836 14 C 2.442739 2.763277 3.297037 3.354192 2.430750 15 H 2.534339 3.493970 4.076059 4.249863 3.414471 16 H 3.023150 2.713127 2.882417 3.732725 2.706486 11 12 13 14 15 11 H 0.000000 12 C 2.143479 0.000000 13 H 3.057571 1.075908 0.000000 14 C 2.703400 1.334778 2.085235 0.000000 15 H 3.768586 2.106924 2.428720 1.074543 0.000000 16 H 2.553694 2.104528 3.047622 1.070675 1.813454 16 16 H 0.000000 Interatomic angles: C1-C2-H3=151.5961 C2-C1-H4= 92.5437 C2-C1-H5=142.5764 H4-C1-H5=110.6339 C1-C2-H6= 92.9835 H3-C2-H6=115.4195 C1-C2-C7= 31.0661 H3-C2-C7=121.5886 H6-C2-C7=121.6854 C2-C7-H8=119.3757 C2-C1-H9=117.9726 H4-C1-H9= 89.113 H5-C1-H9= 92.205 C2-C1-C10= 95.4157 H4-C1-C10=104.5166 H5-C1-C10=106.0291 H9-C1-C10= 26.4285 C1-C10-H11=104.5159 C1-C10-C12=105.5081 H11-C10-C12=114.2621 C10-C12-H13=117.1967 C10-C12-C14=120.7837 H13-C12-C14=119.3777 C12-C14-H15=121.5946 C12-C14-H16=121.6799 H15-C14-H16=115.4182 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862581 1.223506 0.240049 2 6 0 -1.091308 -1.196228 0.277370 3 1 0 -1.337588 -2.129726 -0.194381 4 1 0 -0.843703 1.286507 1.318174 5 1 0 -1.290480 2.119396 -0.186280 6 1 0 -0.775304 -1.266338 1.297907 7 6 0 -1.412455 -0.025873 -0.278305 8 1 0 -1.818885 -0.008393 -1.274304 9 1 0 1.292341 2.118813 0.186199 10 6 0 0.863526 1.222811 -0.240061 11 1 0 0.844687 1.285874 -1.318102 12 6 0 1.412435 -0.026964 0.278338 13 1 0 1.818919 -0.009798 1.274357 14 6 0 1.090355 -1.197044 -0.277367 15 1 0 1.335955 -2.130818 0.194216 16 1 0 0.774232 -1.266768 -1.297930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5759660 4.0109889 2.4572311 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6308661911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.640759918 A.U. after 9 cycles Convg = 0.8625D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.66D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 57.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003787182 0.031480895 -0.006762386 2 6 0.004446547 -0.033499044 0.002737348 3 1 0.000105411 -0.002182141 0.000121095 4 1 0.000187018 0.000317472 -0.000140247 5 1 -0.000447474 0.000701476 0.000161370 6 1 0.000206762 0.000713669 -0.000194830 7 6 0.001532713 0.001336699 0.004223140 8 1 -0.000071840 -0.000559173 0.000039024 9 1 0.000564042 -0.000719970 0.000575327 10 6 0.003709772 -0.032143971 -0.000916917 11 1 -0.000124946 -0.000321215 -0.000070102 12 6 -0.001687973 -0.000517795 0.004347020 13 1 0.000098927 0.000555764 -0.000064190 14 6 -0.004396553 0.033413465 -0.003691943 15 1 -0.000105761 0.002158749 -0.000303755 16 1 -0.000229464 -0.000734881 -0.000059955 ------------------------------------------------------------------- Cartesian Forces: Max 0.033499044 RMS 0.009634311 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.019911( 1) 3 H 2 0.000157( 2) 1 -0.000071( 16) 4 H 1 -0.000266( 3) 2 0.000311( 17) 3 -0.001681( 30) 0 5 H 1 -0.000589( 4) 2 0.001029( 18) 3 -0.000426( 31) 0 6 H 2 -0.000222( 5) 1 -0.000371( 19) 4 -0.001439( 32) 0 7 C 2 -0.026734( 6) 1 -0.027557( 20) 4 0.003625( 33) 0 8 H 7 -0.000030( 7) 2 0.000113( 21) 1 0.000995( 34) 0 9 H 1 -0.001023( 8) 7 -0.001144( 22) 2 0.000760( 35) 0 10 C 1 0.002583( 9) 7 0.147047( 23) 2 0.064488( 36) 0 11 H 10 -0.000206( 10) 1 -0.000540( 24) 7 0.000210( 37) 0 12 C 10 0.014546( 11) 1 0.144843( 25) 7 -0.013357( 38) 0 13 H 12 -0.000057( 12) 10 0.000249( 26) 1 -0.000998( 39) 0 14 C 12 -0.006388( 13) 10 0.040856( 27) 1 0.065865( 40) 0 15 H 14 0.000147( 14) 12 -0.001034( 28) 10 -0.003662( 41) 0 16 H 14 -0.000248( 15) 12 -0.000036( 29) 10 -0.001259( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.147047427 RMS 0.036226229 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 15 Step number 5 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.33220 B2 0.00127 0.39560 B3 0.00054 -0.00004 0.38068 B4 0.00712 0.00021 0.00338 0.38097 B5 -0.00042 0.00319 0.00057 -0.00010 0.40374 B6 -0.18064 0.00245 0.00590 -0.00807 0.00649 B7 0.00009 0.00120 -0.00035 0.00110 -0.00022 B8 -0.00041 0.00005 0.00049 0.00070 0.00009 B9 0.04114 0.00026 0.00291 0.00215 -0.00256 B10 -0.00076 0.00000 -0.00060 0.00075 -0.00001 B11 -0.03720 -0.00006 -0.00053 -0.00058 0.00189 B12 -0.00028 -0.00009 0.00040 0.00000 0.00021 B13 0.01720 -0.00044 0.00090 -0.00012 0.00094 B14 0.00005 0.00044 0.00000 0.00001 0.00062 B15 0.00203 0.00062 -0.00001 -0.00003 -0.00028 A1 0.01360 -0.00016 0.00091 0.00125 -0.02163 A2 0.00959 -0.00073 -0.00219 -0.01850 0.00199 A3 0.08196 0.00232 -0.01213 0.00297 -0.00012 A4 0.00143 -0.02279 0.00141 -0.00059 -0.00267 A5 0.51775 -0.03417 0.02877 -0.01230 0.03139 A6 -0.00509 -0.00186 -0.00418 0.00124 0.00533 A7 -0.00154 -0.00014 0.00245 0.00139 -0.00056 A8 0.04747 -0.00110 -0.00854 -0.00798 -0.00274 A9 -0.00822 0.00012 0.00188 0.00001 -0.00011 A10 -0.01853 0.00065 -0.00441 0.00240 -0.00734 A11 0.00037 0.00021 0.00068 -0.00026 0.00009 A12 -0.02948 0.00088 -0.00069 0.00020 0.00213 A13 -0.00049 -0.00035 0.00005 -0.00001 -0.00018 A14 -0.00061 -0.00026 -0.00019 0.00007 0.00023 D1 -0.00246 0.00278 0.00976 0.00529 -0.00119 D2 -0.00703 -0.00034 -0.01071 -0.00531 0.00055 D3 0.01819 -0.00026 -0.00216 -0.00019 -0.01459 D4 -0.00264 -0.00256 0.00157 0.00599 0.01718 D5 -0.00075 -0.00088 0.00069 -0.00004 0.00096 D6 -0.00217 -0.00005 -0.00024 -0.00046 -0.00009 D7 0.04872 0.00114 0.00533 -0.00821 -0.01673 D8 -0.00106 -0.00001 0.00065 -0.00012 -0.00014 D9 -0.00131 -0.00028 -0.00230 0.00065 -0.00788 D10 0.00156 0.00008 -0.00057 0.00010 -0.00096 D11 -0.03634 -0.00081 -0.00189 -0.00066 -0.00196 D12 -0.00139 -0.00014 -0.00007 -0.00004 -0.00024 D13 0.00333 -0.00006 0.00020 0.00006 -0.00030 B6 B7 B8 B9 B10 B6 0.75104 B7 0.01285 0.38862 B8 0.00155 0.00024 0.19751 B9 -0.04399 -0.00006 -0.09248 0.24045 B10 0.00170 0.00040 -0.00073 0.00609 0.38087 B11 0.04588 -0.00035 -0.00834 0.04994 0.00464 B12 0.00009 -0.00005 0.00080 -0.00013 -0.00035 B13 -0.03418 -0.00005 0.00097 -0.00860 0.00180 B14 -0.00059 -0.00009 -0.00048 0.00107 -0.00004 B15 -0.00070 0.00021 0.00023 -0.00279 0.00057 A1 0.02235 -0.00203 0.00004 0.00050 0.00007 A2 0.02290 0.00471 -0.00040 -0.00129 0.00046 A3 -0.09193 -0.00137 0.00091 -0.01703 -0.00004 A4 0.03490 0.00502 0.00015 0.00844 -0.00014 A5 -0.17349 0.05201 -0.00287 0.01027 0.00071 A6 0.01172 0.00369 0.00009 -0.00096 -0.00044 A7 -0.00505 -0.00094 0.71392 -0.21045 0.02021 A8 -0.01722 0.00137 -0.70484 0.51616 -0.02636 A9 0.00988 0.00097 0.00273 0.02829 -0.00888 A10 0.03707 -0.00067 0.00143 0.34236 -0.00980 A11 0.00016 0.00004 0.00018 -0.00071 0.00421 A12 0.03068 0.00014 -0.00440 0.06939 -0.00385 A13 0.00162 0.00030 0.00012 -0.00001 0.00046 A14 -0.00027 0.00012 0.00007 0.00113 0.00185 D1 0.00217 0.00009 0.00147 -0.01925 0.00001 D2 0.01210 -0.00042 -0.00141 0.01665 -0.00004 D3 -0.03560 -0.00212 0.00107 0.02987 0.00027 D4 0.03164 0.00400 0.00086 -0.05233 -0.00221 D5 0.00463 0.00522 -0.00034 -0.00151 0.00072 D6 0.00314 0.00056 -0.04432 0.01870 -0.03276 D7 -0.02555 -0.00024 0.04175 0.12538 0.03217 D8 -0.00003 0.00007 0.00634 -0.01745 -0.00308 D9 0.01647 0.00098 -0.00918 -0.00764 -0.01743 D10 -0.00228 0.00003 0.00207 -0.00080 0.00050 D11 0.05184 0.00086 0.00061 0.12913 -0.00150 D12 0.01564 -0.00004 -0.00019 -0.00440 -0.00182 D13 -0.01056 0.00076 0.00053 0.02673 -0.00154 B11 B12 B13 B14 B15 B11 0.37132 B12 0.00525 0.38854 B13 0.04400 0.00727 0.65425 B14 -0.00034 0.00120 0.00513 0.39557 B15 0.00117 -0.00022 0.00445 0.00319 0.40365 A1 -0.00014 0.00030 -0.00242 -0.00031 -0.00011 A2 0.00007 -0.00003 -0.00154 -0.00002 -0.00013 A3 -0.00059 -0.00009 -0.00195 -0.00009 -0.00023 A4 0.00041 0.00032 -0.00294 -0.00027 0.00015 A5 -0.03014 -0.00089 0.01632 -0.00098 0.00124 A6 -0.00021 -0.00005 -0.00076 -0.00023 0.00025 A7 0.05975 0.00312 0.00381 0.00342 -0.00146 A8 -0.09302 -0.00462 0.03807 -0.00283 -0.00602 A9 -0.03121 -0.00248 0.00780 0.00012 -0.00161 A10 -0.02786 -0.00137 0.04214 -0.00232 -0.00417 A11 0.03642 -0.00163 -0.04100 0.00145 -0.00472 A12 0.07338 -0.02398 0.03719 0.00804 -0.01186 A13 0.00527 -0.00213 0.03888 0.00093 -0.02142 A14 -0.00285 0.00537 0.04026 -0.02218 0.00059 D1 0.00093 -0.00044 0.00458 -0.00016 -0.00029 D2 -0.00095 0.00045 0.00267 0.00005 0.00014 D3 0.00471 0.00084 -0.00999 -0.00001 -0.00040 D4 0.00387 -0.00137 0.00028 0.00005 0.00080 D5 -0.00114 -0.00002 0.00094 -0.00001 0.00091 D6 0.05293 -0.00262 0.01544 0.00249 0.00070 D7 -0.09701 0.00367 0.01132 -0.00320 -0.00398 D8 0.03502 0.00433 -0.00180 -0.00070 0.00177 D9 0.00173 -0.00505 0.02030 0.00203 -0.00935 D10 0.00576 -0.00609 -0.01014 0.00137 -0.00241 D11 0.01626 0.00627 0.04894 -0.00085 -0.01295 D12 -0.01366 -0.00021 0.00108 0.00429 0.00283 D13 0.01316 -0.00083 -0.00947 -0.00446 -0.01263 A1 A2 A3 A4 A5 A1 0.26972 A2 0.00109 0.26808 A3 0.00603 0.06850 0.26187 A4 0.12151 0.00115 -0.00034 0.27143 A5 -0.17132 0.17507 -0.06459 0.13293 2.79109 A6 -0.00402 -0.01969 0.00692 0.01793 -0.27162 A7 -0.00016 0.00073 -0.00664 -0.00008 0.00205 A8 0.00980 0.01173 0.05083 0.02363 -0.14588 A9 0.00041 -0.00317 0.00518 -0.00020 -0.01640 A10 0.00608 0.01054 -0.01295 0.02866 -0.20884 A11 -0.00003 -0.00059 0.00078 0.00017 -0.00353 A12 -0.00007 -0.00077 -0.00258 -0.00040 -0.05593 A13 0.00113 0.00008 -0.00004 -0.00012 0.00112 A14 -0.00088 0.00000 0.00022 -0.00096 -0.00169 D1 0.00094 -0.06518 -0.01072 -0.00177 -0.01900 D2 0.00098 0.06383 0.00970 0.00106 0.00507 D3 0.00485 -0.00109 -0.00163 -0.00851 -0.00876 D4 -0.00587 0.07121 -0.03014 0.00893 0.12848 D5 -0.00342 0.00092 0.00251 0.00062 0.04666 D6 0.00010 -0.00151 0.00257 0.00017 0.00148 D7 0.00306 0.00029 0.05926 0.03123 -0.12960 D8 0.00003 0.00068 0.00025 -0.00016 -0.00089 D9 -0.00253 0.00427 -0.00294 0.00886 0.03956 D10 -0.00022 0.00042 -0.00042 0.00065 -0.00201 D11 0.00218 0.00068 -0.00060 0.00906 -0.05114 D12 0.00086 0.00034 -0.00012 0.00275 0.01337 D13 0.00022 -0.00055 -0.00104 -0.00016 0.00908 A6 A7 A8 A9 A10 A6 0.29694 A7 0.00075 4.56808 A8 -0.00143 -4.59937 5.90247 A9 -0.00163 -0.05642 0.03021 0.23225 A10 -0.00264 -0.08352 0.90258 0.02945 1.23284 A11 0.00029 -0.00857 0.00696 -0.01154 -0.01138 A12 -0.00299 0.05786 0.05945 0.00283 0.12602 A13 0.00026 0.00753 -0.01070 0.00043 -0.00716 A14 -0.00054 -0.00333 0.00013 0.00001 -0.00416 D1 0.00225 -0.00742 0.02732 0.00424 -0.02657 D2 -0.00079 0.00707 -0.05906 -0.00468 0.00620 D3 -0.00088 -0.00393 0.12856 0.00220 0.14500 D4 -0.01397 -0.00235 -0.05170 -0.03064 -0.09823 D5 -0.02199 0.00046 -0.01394 0.00051 -0.00886 D6 -0.00131 -0.15657 0.17029 0.09438 -0.11197 D7 -0.00075 0.16038 0.26585 -0.07356 0.48394 D8 0.00023 -0.12150 0.13614 -0.00851 -0.05612 D9 0.00187 0.16237 -0.21657 0.06645 -0.05654 D10 -0.00015 -0.01033 0.01935 -0.01058 0.01073 D11 -0.00041 -0.01177 0.40431 -0.00968 0.41565 D12 0.00059 -0.00131 -0.03526 0.00180 -0.05568 D13 0.00054 -0.00379 0.12748 0.00473 0.11162 A11 A12 A13 A14 D1 A11 0.29560 A12 0.14410 0.45274 A13 0.00435 0.02410 0.26921 A14 -0.01986 -0.01791 0.11515 0.27045 D1 -0.00063 -0.00447 0.00046 0.00147 0.11708 D2 0.00023 -0.00035 0.00013 -0.00019 -0.08310 D3 -0.00056 -0.00150 0.00078 -0.00009 -0.00773 D4 -0.00047 0.00921 -0.00145 -0.00070 -0.07203 D5 0.00029 -0.00294 0.00010 -0.00063 0.01783 D6 -0.00759 0.04220 0.00800 0.00143 0.00060 D7 0.00688 -0.05458 -0.00916 -0.00861 0.05770 D8 0.01730 -0.00098 0.00049 0.00132 0.00137 D9 -0.02557 0.00981 0.00694 -0.00689 0.00853 D10 0.02604 0.03149 -0.00244 0.00333 -0.00021 D11 -0.02376 0.08679 0.00249 -0.00556 -0.00365 D12 0.00660 -0.03824 -0.01454 -0.01998 -0.00023 D13 0.01005 0.02677 0.02337 0.01023 -0.00042 D2 D3 D4 D5 D6 D2 0.08255 D3 0.00080 0.17458 D4 0.04410 -0.17217 0.44246 D5 -0.00272 0.04173 -0.06638 0.09621 D6 -0.00051 0.00076 -0.00087 0.00047 0.69876 D7 -0.06445 0.15279 -0.33738 -0.00773 -0.70441 D8 -0.00122 -0.00038 -0.00057 -0.00048 0.19514 D9 0.00230 0.06794 -0.08104 -0.00135 0.21214 D10 0.00032 -0.00058 0.00077 -0.00139 -0.00135 D11 -0.00332 0.07531 -0.06508 -0.00488 0.00152 D12 0.00019 0.00128 -0.00025 -0.00041 -0.00548 D13 0.00134 0.00043 -0.00175 0.00021 -0.00050 D7 D8 D9 D10 D11 D7 1.31322 D8 -0.19311 0.24995 D9 -0.04876 -0.13122 0.41692 D10 0.00720 0.00335 -0.00320 0.10121 D11 0.24360 0.00742 0.15752 -0.08149 0.47452 D12 -0.00776 -0.00231 0.01859 -0.02714 0.01294 D13 0.06370 -0.00017 0.05728 -0.03447 0.16559 D12 D13 D12 0.10789 D13 -0.01517 0.12752 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 135.30468 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.59356 -0.00002 -0.00015 0.00020 0.00005 4.59361 B2 2.03057 -0.00020 0.00000 -0.00026 -0.00026 2.03031 B3 2.04115 0.00006 -0.00002 0.00012 0.00009 2.04124 B4 2.04184 -0.00009 -0.00002 -0.00010 -0.00012 2.04172 B5 2.02322 0.00015 0.00001 0.00018 0.00019 2.02341 B6 2.52237 -0.00004 0.00014 -0.00022 -0.00008 2.52229 B7 2.03311 -0.00014 0.00000 -0.00018 -0.00018 2.03292 B8 4.41087 -0.00023 0.00064 -0.00111 -0.00047 4.41039 B9 3.38570 0.00000 0.00102 -0.00133 -0.00031 3.38539 B10 2.04100 0.00013 -0.00002 0.00021 0.00019 2.04118 B11 2.75924 0.00007 -0.00027 0.00040 0.00014 2.75938 B12 2.03317 -0.00017 0.00000 -0.00022 -0.00022 2.03295 B13 2.52236 -0.00004 0.00014 -0.00022 -0.00008 2.52229 B14 2.03059 -0.00020 0.00000 -0.00028 -0.00027 2.03032 B15 2.02328 0.00012 0.00001 0.00015 0.00016 2.02344 A1 2.64585 0.00000 -0.00004 0.00007 0.00002 2.64587 A2 1.61519 0.00001 0.00008 -0.00010 -0.00002 1.61517 A3 2.48843 -0.00002 0.00026 -0.00036 -0.00010 2.48833 A4 1.62287 -0.00001 0.00007 -0.00009 -0.00003 1.62284 A5 0.54221 0.00004 -0.00003 0.00005 0.00002 0.54222 A6 2.08350 0.00000 -0.00003 0.00004 0.00001 2.08351 A7 2.30190 -0.00029 -0.00020 0.00016 -0.00004 2.30187 A8 1.84144 0.00005 -0.00015 0.00020 0.00005 1.84149 A9 1.82415 0.00003 -0.00024 0.00035 0.00010 1.82425 A10 1.84146 -0.00008 -0.00015 0.00019 0.00004 1.84150 A11 2.04547 -0.00001 0.00002 -0.00005 -0.00003 2.04544 A12 2.10807 0.00000 -0.00003 0.00005 0.00002 2.10809 A13 2.12223 0.00001 -0.00006 0.00010 0.00004 2.12227 A14 2.12371 0.00001 -0.00005 0.00007 0.00002 2.12373 D1 2.84062 0.00004 -0.00030 0.00052 0.00022 2.84083 D2 0.57726 0.00006 -0.00101 0.00152 0.00051 0.57777 D3 -0.29320 -0.00005 0.00057 -0.00081 -0.00024 -0.29344 D4 2.47956 -0.00004 0.00017 -0.00028 -0.00011 2.47945 D5 2.81107 -0.00002 -0.00013 0.00013 0.00000 2.81107 D6 1.22300 0.00000 -0.00015 0.00017 0.00002 1.22303 D7 1.25457 -0.00005 -0.00017 0.00019 0.00003 1.25460 D8 1.15363 -0.00001 0.00003 -0.00003 -0.00001 1.15362 D9 -0.95508 0.00005 0.00001 0.00001 0.00003 -0.95505 D10 -1.56345 0.00000 -0.00003 0.00004 0.00001 -1.56344 D11 1.25461 -0.00006 -0.00017 0.00018 0.00002 1.25463 D12 -2.94317 0.00007 -0.00024 0.00041 0.00017 -2.94300 D13 0.43678 -0.00003 0.00046 -0.00061 -0.00015 0.43663 Item Value Threshold Pt 15 Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.000512 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in energy=-1.252247D-07 Optimization completed. -- Optimized point # 15 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4308 -DE/DX = 0.0199 ! ! B2 1.0744 -DE/DX = 0.0002 ! ! B3 1.0802 -DE/DX = -0.0003 ! ! B4 1.0804 -DE/DX = -0.0006 ! ! B5 1.0707 -DE/DX = -0.0002 ! ! B6 1.3347 -DE/DX = -0.0267 ! ! B7 1.0758 -DE/DX = 0.0 ! ! B8 2.3339 -DE/DX = -0.001 ! ! B9 1.7915 -DE/DX = 0.0026 ! ! B10 1.0801 -DE/DX = -0.0002 ! ! B11 1.4602 -DE/DX = 0.0145 ! ! B12 1.0758 -DE/DX = -0.0001 ! ! B13 1.3347 -DE/DX = -0.0064 ! ! B14 1.0744 -DE/DX = 0.0001 ! ! B15 1.0708 -DE/DX = -0.0002 ! ! A1 151.5974 -DE/DX = -0.0001 ! ! A2 92.5424 -DE/DX = 0.0003 ! ! A3 142.5706 -DE/DX = 0.001 ! ! A4 92.9819 -DE/DX = -0.0004 ! ! A5 31.067 -DE/DX = -0.0276 ! ! A6 119.3762 -DE/DX = 0.0001 ! ! A7 131.8873 -DE/DX = -0.0011 ! ! A8 105.5098 -DE/DX = 0.147 ! ! A9 104.5218 -DE/DX = -0.0005 ! ! A10 105.5103 -DE/DX = 0.1448 ! ! A11 117.1952 -DE/DX = 0.0002 ! ! A12 120.7848 -DE/DX = 0.0409 ! ! A13 121.597 -DE/DX = -0.001 ! ! A14 121.6809 -DE/DX = 0.0 ! ! D1 162.7678 -DE/DX = -0.0017 ! ! D2 33.104 -DE/DX = -0.0004 ! ! D3 -16.813 -DE/DX = -0.0014 ! ! D4 142.0619 -DE/DX = 0.0036 ! ! D5 161.0623 -DE/DX = 0.001 ! ! D6 70.0744 -DE/DX = 0.0008 ! ! D7 71.8834 -DE/DX = 0.0645 ! ! D8 66.0974 -DE/DX = 0.0002 ! ! D9 -54.7203 -DE/DX = -0.0134 ! ! D10 -89.5784 -DE/DX = -0.001 ! ! D11 71.8848 -DE/DX = 0.0659 ! ! D12 -168.6215 -DE/DX = -0.0037 ! ! D13 25.017 -DE/DX = -0.0013 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.47693 NET REACTION COORDINATE UP TO THIS POINT = 1.49533 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 5 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.433002( 1) 3 3 H 2 1.073656( 2) 1 151.669( 16) 4 4 H 1 1.080732( 3) 2 92.419( 17) 3 163.255( 30) 0 5 5 H 1 1.080365( 4) 2 142.170( 18) 3 34.705( 31) 0 6 6 H 2 1.071154( 5) 1 92.878( 19) 4 -17.704( 32) 0 7 7 C 2 1.332659( 6) 1 31.114( 20) 4 141.784( 33) 0 8 8 H 7 1.075272( 7) 2 119.426( 21) 1 161.259( 34) 0 9 9 H 1 2.323962( 8) 7 132.170( 22) 2 70.302( 35) 0 10 10 C 1 1.776863( 9) 7 105.743( 23) 2 72.134( 36) 0 11 11 H 10 1.080941( 10) 1 104.903( 24) 7 66.056( 37) 0 12 12 C 10 1.464144( 11) 1 105.739( 25) 7 -54.733( 38) 0 13 13 H 12 1.075189( 12) 10 117.160( 26) 1 -89.538( 39) 0 14 14 C 12 1.332672( 13) 10 120.829( 27) 1 72.133( 40) 0 15 15 H 14 1.073631( 14) 12 121.697( 28) 10 -168.227( 41) 0 16 16 H 14 1.071074( 15) 12 121.757( 29) 10 24.300( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.433002 3 1 0 0.509517 0.000000 3.378058 4 1 0 -1.033982 -0.311100 -0.045610 5 1 0 0.544731 -0.377260 -0.853306 6 1 0 -1.069653 0.017910 2.486775 7 6 0 0.640846 -0.252059 1.292054 8 1 0 1.711643 -0.349880 1.298069 9 1 0 -0.566089 1.965225 -1.103738 10 6 0 -0.046109 1.767255 -0.178680 11 1 0 0.989793 2.065843 -0.257341 12 6 0 -0.720910 2.270095 1.019450 13 1 0 -1.791123 2.364263 0.976932 14 6 0 -0.111733 2.252299 2.204608 15 1 0 -0.646469 2.439395 3.116604 16 1 0 0.955952 2.248332 2.289640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.433002 0.000000 3 H 3.416268 1.073656 0.000000 4 H 1.080732 2.703594 3.768378 0.000000 5 H 1.080365 3.352444 4.248295 1.774566 0.000000 6 H 2.707126 1.071154 1.813418 2.553917 3.730756 7 C 1.464111 1.332659 2.105278 2.144267 2.151158 8 H 2.176493 2.083317 2.427731 3.057030 2.447621 9 H 2.323962 4.085474 5.010542 2.553471 2.604586 10 C 1.776863 3.153760 4.010274 2.305029 2.324469 11 H 2.305129 3.533460 4.208859 3.128953 2.553822 12 C 2.590814 2.769688 3.497187 2.809792 3.481027 13 H 3.122860 3.304240 4.080207 2.962502 4.040041 14 C 3.153669 2.266605 2.614534 3.533417 4.086118 15 H 4.010211 2.614552 2.712068 4.208918 5.011256 16 H 3.348327 2.447324 2.537510 3.995488 4.115938 6 7 8 9 10 6 H 0.000000 7 C 2.103818 0.000000 8 H 3.046949 1.075272 0.000000 9 H 4.115507 3.480353 4.039362 0.000000 10 C 3.348508 2.590867 3.122938 1.079492 0.000000 11 H 3.995687 2.809814 2.962446 1.774057 1.080941 12 C 2.710536 2.879227 3.585974 2.150544 1.464144 13 H 2.881930 3.585933 4.442867 2.447269 2.176449 14 C 2.447391 2.769645 3.304216 3.351716 2.433030 15 H 2.537590 3.497154 4.080174 4.247657 3.416299 16 H 3.019391 2.710429 2.881837 3.729849 2.707058 11 12 13 14 15 11 H 0.000000 12 C 2.144392 0.000000 13 H 3.057118 1.075189 0.000000 14 C 2.703575 1.332672 2.083285 0.000000 15 H 3.768341 2.105294 2.427772 1.073631 0.000000 16 H 2.553734 2.103741 3.046812 1.071074 1.813320 16 16 H 0.000000 Interatomic angles: C1-C2-H3=151.6691 C2-C1-H4= 92.4187 C2-C1-H5=142.1697 H4-C1-H5=110.3984 C1-C2-H6= 92.8775 H3-C2-H6=115.4492 C1-C2-C7= 31.1136 H3-C2-C7=121.6945 H6-C2-C7=121.7589 C2-C7-H8=119.4256 C2-C1-H9=118.3553 H4-C1-H9= 89.446 H5-C1-H9= 92.464 C2-C1-C10= 95.7714 H4-C1-C10=104.9059 H5-C1-C10=106.318 H9-C1-C10= 26.4732 C1-C10-H11=104.9031 C1-C10-C12=105.7386 H11-C10-C12=113.9766 C10-C12-H13=117.1596 C10-C12-C14=120.8288 H13-C12-C14=119.4281 C12-C14-H15=121.6971 C12-C14-H16=121.7568 H15-C14-H16=115.4482 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.855911 1.223925 -0.238678 2 6 0 1.098331 -1.196638 -0.278797 3 1 0 1.342028 -2.129958 0.192651 4 1 0 0.843693 1.286426 -1.317532 5 1 0 1.289441 2.118005 0.185422 6 1 0 0.772737 -1.266421 -1.296878 7 6 0 1.412372 -0.027614 0.278645 8 1 0 1.820235 -0.009300 1.273393 9 1 0 -1.288653 2.117669 -0.185122 10 6 0 -0.855656 1.224199 0.238586 11 1 0 -0.843360 1.286610 1.317654 12 6 0 -1.412398 -0.027272 -0.278694 13 1 0 -1.820253 -0.008896 -1.273353 14 6 0 -1.098609 -1.196336 0.278836 15 1 0 -1.342558 -2.129639 -0.192458 16 1 0 -0.773019 -1.266070 1.296837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5750077 4.0075305 2.4554686 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6298321193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.642743363 A.U. after 13 cycles Convg = 0.3047D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 27 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.62D-15 Conv= 1.00D-12. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 57.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003432044 0.030820641 -0.006315185 2 6 0.002958919 -0.033355002 0.002839670 3 1 0.000391442 -0.002443784 0.000700129 4 1 0.000344846 0.000524092 -0.000096903 5 1 -0.000252293 0.000714377 -0.000093941 6 1 0.000690454 0.000564614 -0.000207085 7 6 0.001220151 0.001404466 0.003438471 8 1 0.000359791 -0.000643027 0.000002521 9 1 -0.000049572 -0.000614754 -0.000479078 10 6 0.003947190 -0.031511410 0.000593115 11 1 -0.000481739 -0.000576322 0.000014986 12 6 -0.001234965 -0.000701692 0.003622733 13 1 -0.000421119 0.000636530 -0.000136034 14 6 -0.002997141 0.033244493 -0.003981074 15 1 -0.000418453 0.002532114 0.000201731 16 1 -0.000625468 -0.000595336 -0.000104058 ------------------------------------------------------------------- Cartesian Forces: Max 0.033355002 RMS 0.009485125 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.019870( 1) 3 H 2 0.000802( 2) 1 -0.000025( 16) 4 H 1 -0.000477( 3) 2 0.000239( 17) 3 -0.001797( 30) 0 5 H 1 -0.000302( 4) 2 0.001108( 18) 3 -0.000556( 31) 0 6 H 2 -0.000690( 5) 1 -0.000349( 19) 4 -0.001165( 32) 0 7 C 2 -0.026240( 6) 1 -0.028891( 20) 4 0.003783( 33) 0 8 H 7 0.000417( 7) 2 0.000205( 21) 1 0.001061( 34) 0 9 H 1 -0.000280( 8) 7 0.003121( 22) 2 0.000527( 35) 0 10 C 1 0.003049( 9) 7 0.144710( 23) 2 0.065223( 36) 0 11 H 10 -0.000622( 10) 1 -0.000850( 24) 7 0.000130( 37) 0 12 C 10 0.014361( 11) 1 0.146527( 25) 7 -0.013926( 38) 0 13 H 12 0.000480( 12) 10 0.000188( 26) 1 -0.001087( 39) 0 14 C 12 -0.005771( 13) 10 0.041534( 27) 1 0.066546( 40) 0 15 H 14 0.000821( 14) 12 -0.001138( 28) 10 -0.004099( 41) 0 16 H 14 -0.000630( 15) 12 -0.000093( 29) 10 -0.001030( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.146527057 RMS 0.036264827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 16 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.32791 B2 0.00121 0.39756 B3 0.00063 -0.00004 0.37926 B4 0.00709 0.00021 0.00343 0.38116 B5 -0.00054 0.00320 0.00057 -0.00010 0.40250 B6 -0.18062 0.00254 0.00576 -0.00797 0.00669 B7 0.00009 0.00121 -0.00035 0.00110 -0.00022 B8 -0.00026 0.00005 0.00049 0.00070 0.00009 B9 0.04112 0.00026 0.00303 0.00226 -0.00272 B10 -0.00073 0.00000 -0.00062 0.00075 -0.00001 B11 -0.03410 -0.00005 -0.00050 -0.00058 0.00184 B12 -0.00028 -0.00009 0.00040 0.00000 0.00020 B13 0.01610 -0.00041 0.00085 -0.00013 0.00102 B14 0.00006 0.00043 0.00000 0.00001 0.00062 B15 0.00198 0.00062 -0.00001 -0.00003 -0.00027 A1 0.01363 -0.00019 0.00095 0.00124 -0.02167 A2 0.00976 -0.00074 -0.00229 -0.01838 0.00202 A3 0.08203 0.00233 -0.01181 0.00287 -0.00012 A4 0.00147 -0.02280 0.00140 -0.00059 -0.00273 A5 0.50845 -0.03418 0.02870 -0.01197 0.03171 A6 -0.00523 -0.00187 -0.00417 0.00123 0.00535 A7 -0.00210 -0.00015 0.00247 0.00142 -0.00056 A8 0.05236 -0.00113 -0.00873 -0.00823 -0.00338 A9 -0.00763 0.00012 0.00202 -0.00002 -0.00012 A10 -0.00995 0.00066 -0.00430 0.00257 -0.00812 A11 0.00038 0.00021 0.00070 -0.00025 0.00009 A12 -0.02652 0.00086 -0.00066 0.00020 0.00209 A13 -0.00044 -0.00035 0.00006 -0.00001 -0.00018 A14 -0.00049 -0.00026 -0.00020 0.00007 0.00021 D1 -0.00218 0.00260 0.01006 0.00525 -0.00145 D2 -0.00638 -0.00034 -0.01099 -0.00528 0.00053 D3 0.01804 0.00004 -0.00217 -0.00021 -0.01447 D4 -0.00370 -0.00269 0.00099 0.00627 0.01729 D5 -0.00088 -0.00088 0.00063 -0.00001 0.00096 D6 -0.00200 -0.00005 -0.00026 -0.00045 -0.00010 D7 0.05184 0.00118 0.00593 -0.00861 -0.01732 D8 -0.00107 -0.00001 0.00065 -0.00011 -0.00014 D9 -0.00003 -0.00020 -0.00221 0.00065 -0.00801 D10 0.00154 0.00008 -0.00056 0.00011 -0.00094 D11 -0.03145 -0.00077 -0.00182 -0.00066 -0.00223 D12 -0.00130 -0.00014 -0.00005 -0.00001 -0.00027 D13 0.00317 -0.00005 0.00019 0.00006 -0.00028 B6 B7 B8 B9 B10 B6 0.76200 B7 0.01281 0.39000 B8 0.00133 0.00025 0.20105 B9 -0.04401 -0.00005 -0.09445 0.24585 B10 0.00163 0.00040 -0.00074 0.00627 0.37879 B11 0.04230 -0.00034 -0.00814 0.04990 0.00469 B12 0.00008 -0.00005 0.00080 -0.00010 -0.00035 B13 -0.03126 -0.00005 0.00080 -0.00853 0.00176 B14 -0.00057 -0.00009 -0.00048 0.00108 -0.00004 B15 -0.00057 0.00020 0.00022 -0.00292 0.00057 A1 0.02231 -0.00203 0.00004 0.00057 0.00007 A2 0.02288 0.00470 -0.00035 -0.00172 0.00044 A3 -0.09217 -0.00135 0.00097 -0.01776 -0.00004 A4 0.03505 0.00503 0.00015 0.00851 -0.00014 A5 -0.17041 0.05166 -0.00255 0.00949 0.00077 A6 0.01199 0.00383 0.00006 -0.00092 -0.00047 A7 -0.00428 -0.00095 0.71693 -0.21620 0.02055 A8 -0.02710 0.00143 -0.70714 0.51826 -0.02666 A9 0.00897 0.00096 0.00290 0.02808 -0.00858 A10 0.02519 -0.00066 0.00194 0.33926 -0.00976 A11 0.00014 0.00004 0.00023 -0.00075 0.00419 A12 0.02810 0.00016 -0.00432 0.06961 -0.00386 A13 0.00127 0.00030 0.00011 0.00017 0.00049 A14 -0.00044 0.00014 0.00007 0.00155 0.00183 D1 0.00197 0.00008 0.00152 -0.01933 0.00003 D2 0.01134 -0.00043 -0.00142 0.01701 -0.00005 D3 -0.03455 -0.00209 0.00105 0.02917 0.00026 D4 0.03217 0.00394 0.00084 -0.05165 -0.00237 D5 0.00450 0.00513 -0.00035 -0.00150 0.00071 D6 0.00291 0.00056 -0.04477 0.01914 -0.03261 D7 -0.03234 -0.00027 0.04239 0.12298 0.03224 D8 -0.00002 0.00007 0.00658 -0.01794 -0.00322 D9 0.01426 0.00094 -0.00956 -0.00769 -0.01720 D10 -0.00228 0.00004 0.00188 -0.00059 0.00053 D11 0.04478 0.00085 0.00055 0.12791 -0.00140 D12 0.01445 -0.00003 -0.00013 -0.00392 -0.00180 D13 -0.01000 0.00074 0.00050 0.02612 -0.00155 B11 B12 B13 B14 B15 B11 0.36582 B12 0.00519 0.39020 B13 0.04142 0.00728 0.66275 B14 -0.00038 0.00121 0.00518 0.39762 B15 0.00108 -0.00022 0.00451 0.00320 0.40269 A1 -0.00014 0.00030 -0.00253 -0.00030 -0.00010 A2 0.00007 -0.00004 -0.00153 -0.00002 -0.00013 A3 -0.00076 -0.00011 -0.00187 -0.00009 -0.00024 A4 0.00045 0.00032 -0.00285 -0.00027 0.00013 A5 -0.02805 -0.00090 0.01488 -0.00093 0.00120 A6 -0.00022 -0.00005 -0.00074 -0.00023 0.00024 A7 0.05945 0.00309 0.00440 0.00345 -0.00143 A8 -0.08474 -0.00459 0.03243 -0.00285 -0.00683 A9 -0.03063 -0.00247 0.00731 0.00014 -0.00160 A10 -0.02263 -0.00134 0.03495 -0.00237 -0.00484 A11 0.03629 -0.00182 -0.04117 0.00146 -0.00474 A12 0.07293 -0.02403 0.03413 0.00798 -0.01219 A13 0.00547 -0.00214 0.03891 0.00087 -0.02155 A14 -0.00269 0.00536 0.04019 -0.02229 0.00042 D1 0.00069 -0.00044 0.00416 -0.00016 -0.00030 D2 -0.00070 0.00046 0.00248 0.00005 0.00013 D3 0.00441 0.00082 -0.00941 0.00000 -0.00037 D4 0.00386 -0.00134 0.00058 0.00004 0.00080 D5 -0.00112 -0.00002 0.00096 -0.00002 0.00090 D6 0.05272 -0.00257 0.01516 0.00247 0.00068 D7 -0.09235 0.00359 0.00856 -0.00314 -0.00423 D8 0.03499 0.00429 -0.00180 -0.00071 0.00179 D9 0.00219 -0.00504 0.01986 0.00212 -0.00950 D10 0.00587 -0.00604 -0.00994 0.00137 -0.00241 D11 0.01874 0.00615 0.04482 -0.00082 -0.01361 D12 -0.01248 -0.00022 0.00073 0.00400 0.00250 D13 0.01293 -0.00082 -0.00872 -0.00410 -0.01253 A1 A2 A3 A4 A5 A1 0.26937 A2 0.00112 0.26817 A3 0.00607 0.06628 0.26243 A4 0.12137 0.00112 -0.00038 0.27178 A5 -0.17072 0.17541 -0.06555 0.13353 2.75059 A6 -0.00407 -0.01974 0.00696 0.01796 -0.27086 A7 -0.00016 0.00064 -0.00683 -0.00010 0.00093 A8 0.01037 0.01243 0.05236 0.02391 -0.13509 A9 0.00040 -0.00342 0.00529 -0.00022 -0.01575 A10 0.00649 0.01037 -0.01385 0.02896 -0.20173 A11 0.00000 -0.00061 0.00076 0.00018 -0.00346 A12 0.00019 -0.00078 -0.00259 -0.00032 -0.05175 A13 0.00107 0.00007 -0.00008 -0.00013 0.00070 A14 -0.00090 -0.00001 0.00020 -0.00097 -0.00143 D1 0.00150 -0.06652 -0.01011 -0.00023 -0.02053 D2 0.00100 0.06515 0.00904 0.00105 0.00534 D3 0.00367 -0.00119 -0.00169 -0.00877 -0.00936 D4 -0.00521 0.07286 -0.03053 0.00766 0.12996 D5 -0.00405 0.00089 0.00238 0.00085 0.04562 D6 0.00009 -0.00152 0.00252 0.00015 0.00171 D7 0.00299 -0.00079 0.06138 0.03131 -0.13057 D8 0.00002 0.00077 0.00025 -0.00016 -0.00085 D9 -0.00297 0.00430 -0.00307 0.00881 0.03350 D10 -0.00024 0.00039 -0.00046 0.00061 -0.00203 D11 0.00227 0.00067 -0.00069 0.00912 -0.05069 D12 0.00081 0.00034 -0.00023 0.00269 0.01252 D13 0.00019 -0.00055 -0.00107 -0.00016 0.00825 A6 A7 A8 A9 A10 A6 0.29680 A7 0.00085 4.52920 A8 -0.00168 -4.56263 5.87336 A9 -0.00163 -0.05762 0.03238 0.23481 A10 -0.00267 -0.08598 0.91489 0.03117 1.24163 A11 0.00028 -0.00871 0.00712 -0.01169 -0.01132 A12 -0.00294 0.05759 0.06699 0.00338 0.12632 A13 0.00024 0.00749 -0.00990 0.00042 -0.00575 A14 -0.00053 -0.00331 0.00214 0.00006 -0.00246 D1 0.00215 -0.00755 0.03057 0.00428 -0.02584 D2 -0.00069 0.00708 -0.05896 -0.00467 0.00712 D3 -0.00063 -0.00386 0.12529 0.00206 0.14067 D4 -0.01393 -0.00224 -0.05232 -0.03109 -0.09586 D5 -0.02155 0.00047 -0.01411 0.00053 -0.00887 D6 -0.00136 -0.15677 0.17085 0.09526 -0.11226 D7 -0.00082 0.15995 0.26799 -0.07344 0.48793 D8 0.00025 -0.12209 0.13663 -0.00864 -0.05718 D9 0.00177 0.16322 -0.21971 0.06708 -0.05912 D10 -0.00014 -0.00979 0.01883 -0.01004 0.01100 D11 -0.00048 -0.01197 0.40809 -0.00880 0.41773 D12 0.00057 -0.00162 -0.03230 0.00192 -0.04996 D13 0.00053 -0.00376 0.12387 0.00459 0.10887 A11 A12 A13 A14 D1 A11 0.29543 A12 0.14445 0.44855 A13 0.00427 0.02477 0.26958 A14 -0.01972 -0.01757 0.11595 0.27099 D1 -0.00068 -0.00419 0.00043 0.00144 0.11912 D2 0.00029 -0.00028 0.00015 -0.00017 -0.08553 D3 -0.00054 -0.00120 0.00071 -0.00004 -0.00789 D4 -0.00045 0.00830 -0.00135 -0.00074 -0.07207 D5 0.00028 -0.00292 0.00012 -0.00059 0.01774 D6 -0.00761 0.04201 0.00792 0.00139 0.00055 D7 0.00693 -0.04808 -0.00895 -0.00739 0.05923 D8 0.01726 -0.00097 0.00049 0.00132 0.00136 D9 -0.02549 0.01505 0.00626 -0.00586 0.00775 D10 0.02577 0.03111 -0.00220 0.00307 -0.00022 D11 -0.02322 0.09119 0.00236 -0.00331 -0.00339 D12 0.00662 -0.03531 -0.01404 -0.01823 -0.00024 D13 0.00998 0.02722 0.02170 0.00992 -0.00051 D2 D3 D4 D5 D6 D2 0.08501 D3 0.00075 0.17359 D4 0.04469 -0.17085 0.44165 D5 -0.00247 0.04229 -0.06635 0.09606 D6 -0.00045 0.00070 -0.00078 0.00050 0.68213 D7 -0.06529 0.14781 -0.33579 -0.00764 -0.68765 D8 -0.00122 -0.00039 -0.00054 -0.00046 0.19350 D9 0.00216 0.06459 -0.07667 -0.00130 0.21004 D10 0.00033 -0.00060 0.00084 -0.00136 -0.00147 D11 -0.00309 0.07190 -0.06253 -0.00482 0.00142 D12 0.00029 0.00106 -0.00008 -0.00041 -0.00551 D13 0.00131 0.00028 -0.00138 0.00025 -0.00062 D7 D8 D9 D10 D11 D7 1.29087 D8 -0.19148 0.24916 D9 -0.05694 -0.13067 0.40110 D10 0.00721 0.00333 -0.00328 0.10132 D11 0.24045 0.00740 0.14709 -0.08255 0.46684 D12 -0.00700 -0.00231 0.01701 -0.02757 0.01460 D13 0.06089 -0.00025 0.05447 -0.03506 0.16196 D12 D13 D12 0.10664 D13 -0.01486 0.12644 ANGLE THETA= 137.08115 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.59771 0.00010 0.00000 0.00002 0.00002 4.59773 B2 2.02892 0.00067 0.00000 0.00084 0.00084 2.02976 B3 2.04229 -0.00020 0.00000 -0.00028 -0.00028 2.04201 B4 2.04159 0.00031 0.00000 0.00040 0.00040 2.04200 B5 2.02419 -0.00048 0.00000 -0.00062 -0.00062 2.02357 B6 2.51836 0.00014 0.00000 0.00019 0.00019 2.51855 B7 2.03197 0.00046 0.00000 0.00058 0.00058 2.03255 B8 4.39165 0.00073 0.00000 0.00088 0.00088 4.39253 B9 3.35779 -0.00005 0.00000 0.00008 0.00008 3.35786 B10 2.04268 -0.00044 0.00000 -0.00057 -0.00057 2.04211 B11 2.76683 -0.00023 0.00000 -0.00022 -0.00022 2.76661 B12 2.03181 0.00055 0.00000 0.00070 0.00070 2.03251 B13 2.51838 0.00017 0.00000 0.00018 0.00018 2.51856 B14 2.02887 0.00069 0.00000 0.00088 0.00088 2.02975 B15 2.02404 -0.00039 0.00000 -0.00050 -0.00050 2.02353 A1 2.64713 -0.00009 0.00000 -0.00014 -0.00014 2.64699 A2 1.61301 -0.00006 0.00000 -0.00004 -0.00004 1.61297 A3 2.48133 0.00001 0.00000 0.00005 0.00005 2.48138 A4 1.62102 -0.00002 0.00000 -0.00001 -0.00001 1.62101 A5 0.54304 -0.00020 0.00000 -0.00005 -0.00005 0.54299 A6 2.08437 -0.00001 0.00000 -0.00002 -0.00002 2.08435 A7 2.30679 0.00098 0.00000 0.00028 0.00028 2.30708 A8 1.84557 -0.00017 0.00000 -0.00005 -0.00005 1.84551 A9 1.83090 -0.00013 0.00000 -0.00015 -0.00015 1.83075 A10 1.84549 0.00025 0.00000 0.00000 0.00000 1.84549 A11 2.04482 0.00004 0.00000 0.00008 0.00008 2.04490 A12 2.10886 0.00004 0.00000 -0.00001 -0.00001 2.10884 A13 2.12401 -0.00009 0.00000 -0.00012 -0.00012 2.12389 A14 2.12506 -0.00010 0.00000 -0.00010 -0.00010 2.12496 D1 2.84933 -0.00007 0.00000 -0.00042 -0.00042 2.84892 D2 0.60572 -0.00027 0.00000 -0.00096 -0.00096 0.60476 D3 -0.30900 0.00015 0.00000 0.00032 0.00032 -0.30868 D4 2.47460 0.00017 0.00000 0.00028 0.00028 2.47488 D5 2.81450 0.00010 0.00000 0.00018 0.00018 2.81468 D6 1.22701 0.00001 0.00000 0.00009 0.00009 1.22710 D7 1.25898 0.00021 0.00000 0.00010 0.00010 1.25908 D8 1.15290 0.00003 0.00000 0.00002 0.00002 1.15292 D9 -0.95528 -0.00017 0.00000 -0.00011 -0.00011 -0.95538 D10 -1.56274 0.00000 0.00000 -0.00003 -0.00003 -1.56277 D11 1.25896 0.00026 0.00000 0.00013 0.00013 1.25908 D12 -2.93611 -0.00024 0.00000 -0.00036 -0.00036 -2.93647 D13 0.42412 0.00004 0.00000 0.00002 0.00002 0.42414 Item Value Threshold Pt 16 Converged? Maximum Force 0.000975 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.000957 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in energy=-1.275138D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.433014( 1) 3 3 H 2 1.074104( 2) 1 151.661( 16) 4 4 H 1 1.080586( 3) 2 92.417( 17) 3 163.231( 30) 0 5 5 H 1 1.080578( 4) 2 142.173( 18) 3 34.650( 31) 0 6 6 H 2 1.070826( 5) 1 92.877( 19) 4 -17.686( 32) 0 7 7 C 2 1.332760( 6) 1 31.111( 20) 4 141.800( 33) 0 8 8 H 7 1.075581( 7) 2 119.424( 21) 1 161.269( 34) 0 9 9 H 1 2.324429( 8) 7 132.186( 22) 2 70.308( 35) 0 10 10 C 1 1.776904( 9) 7 105.740( 23) 2 72.140( 36) 0 11 11 H 10 1.080640( 10) 1 104.894( 24) 7 66.058( 37) 0 12 12 C 10 1.464027( 11) 1 105.739( 25) 7 -54.740( 38) 0 13 13 H 12 1.075560( 12) 10 117.164( 26) 1 -89.540( 39) 0 14 14 C 12 1.332764( 13) 10 120.828( 27) 1 72.140( 40) 0 15 15 H 14 1.074097( 14) 12 121.690( 28) 10 -168.247( 41) 0 16 16 H 14 1.070807( 15) 12 121.751( 29) 10 24.301( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.433014 3 1 0 0.509860 0.000000 3.378393 4 1 0 -1.033715 -0.311488 -0.045561 5 1 0 0.545164 -0.376788 -0.853508 6 1 0 -1.069340 0.017117 2.486762 7 6 0 0.641020 -0.251609 1.291947 8 1 0 1.712177 -0.348872 1.297964 9 1 0 -0.567711 1.964888 -1.104485 10 6 0 -0.047163 1.767271 -0.178651 11 1 0 0.988315 2.066229 -0.257338 12 6 0 -0.722288 2.269640 1.019350 13 1 0 -1.792922 2.363254 0.976826 14 6 0 -0.113064 2.252309 2.204596 15 1 0 -0.648216 2.439478 3.116880 16 1 0 0.954366 2.249111 2.289511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.433014 0.000000 3 H 3.416650 1.074104 0.000000 4 H 1.080586 2.703503 3.768702 0.000000 5 H 1.080578 3.352671 4.248788 1.774796 0.000000 6 H 2.706985 1.070826 1.813607 2.553804 3.730842 7 C 1.464015 1.332760 2.105652 2.144120 2.151240 8 H 2.176689 2.083651 2.428058 3.057185 2.447760 9 H 2.324429 4.086194 5.011801 2.553501 2.604789 10 C 1.776904 3.153771 4.010747 2.304829 2.324495 11 H 2.304841 3.533279 4.209129 3.128417 2.553456 12 C 2.590761 2.769732 3.497791 2.809492 3.481037 13 H 3.123096 3.304546 4.081090 2.962417 4.040371 14 C 3.153715 2.266684 2.615097 3.533250 4.086247 15 H 4.010758 2.615131 2.713039 4.209211 5.011935 16 H 3.348309 2.447429 2.538060 3.995209 4.115988 6 7 8 9 10 6 H 0.000000 7 C 2.103599 0.000000 8 H 3.046970 1.075581 0.000000 9 H 4.116127 3.480916 4.040190 0.000000 10 C 3.348479 2.590778 3.123097 1.080366 0.000000 11 H 3.995358 2.809496 2.962373 1.774583 1.080640 12 C 2.710646 2.879169 3.586203 2.151150 1.464027 13 H 2.882332 3.586207 4.443476 2.447794 2.176694 14 C 2.447481 2.769689 3.304486 3.352511 2.432996 15 H 2.538154 3.497779 4.081030 4.248723 3.416673 16 H 3.019286 2.710520 2.882180 3.730511 2.706853 11 12 13 14 15 11 H 0.000000 12 C 2.144172 0.000000 13 H 3.057231 1.075560 0.000000 14 C 2.703475 1.332764 2.083662 0.000000 15 H 3.768673 2.105698 2.428167 1.074097 0.000000 16 H 2.553632 2.103544 3.046926 1.070807 1.813573 16 16 H 0.000000 Interatomic angles: C1-C2-H3=151.6612 C2-C1-H4= 92.4165 C2-C1-H5=142.1726 H4-C1-H5=110.4146 C1-C2-H6= 92.8771 H3-C2-H6=115.4579 C1-C2-C7= 31.1109 H3-C2-C7=121.6853 H6-C2-C7=121.7555 C2-C7-H8=119.4245 C2-C1-H9=118.37 H4-C1-H9= 89.4266 H5-C1-H9= 92.4451 C2-C1-C10= 95.7703 H4-C1-C10=104.896 H5-C1-C10=106.3067 H9-C1-C10= 26.4923 C1-C10-H11=104.8943 C1-C10-C12=105.7387 H11-C10-C12=113.9867 C10-C12-H13=117.1643 C10-C12-C14=120.8279 H13-C12-C14=119.4269 C12-C14-H15=121.69 C12-C14-H16=121.7513 H15-C14-H16=115.4567 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855594 1.224130 0.238718 2 6 0 -1.098675 -1.196378 0.278903 3 1 0 -1.343083 -2.129927 -0.192742 4 1 0 -0.843093 1.286579 1.317426 5 1 0 -1.288811 2.118509 -0.185613 6 1 0 -0.773268 -1.266186 1.296697 7 6 0 -1.412366 -0.027167 -0.278584 8 1 0 -1.820460 -0.008750 -1.273569 9 1 0 1.289419 2.118023 0.185412 10 6 0 0.855978 1.223893 -0.238678 11 1 0 0.843462 1.286334 -1.317440 12 6 0 1.412369 -0.027586 0.278627 13 1 0 1.820487 -0.009310 1.273581 14 6 0 1.098298 -1.196671 -0.278921 15 1 0 1.342457 -2.130362 0.192555 16 1 0 0.772829 -1.266237 -1.296693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5747621 4.0073746 2.4553557 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6209972890 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.642750625 A.U. after 13 cycles Convg = 0.3134D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 27 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.88D-15 Conv= 1.00D-12. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 57.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003288681 0.030822483 -0.006447093 2 6 0.003437677 -0.033374018 0.003005941 3 1 0.000225564 -0.002425874 0.000408649 4 1 0.000261341 0.000472720 -0.000116866 5 1 -0.000351174 0.000749006 0.000027821 6 1 0.000447295 0.000583167 -0.000177931 7 6 0.001417847 0.001375152 0.003566362 8 1 0.000131721 -0.000617711 0.000001091 9 1 0.000259832 -0.000709855 0.000062734 10 6 0.003491669 -0.031490835 0.000046673 11 1 -0.000291188 -0.000498212 -0.000011698 12 6 -0.001496161 -0.000638406 0.003729421 13 1 -0.000145229 0.000607590 -0.000125805 14 6 -0.003432662 0.033296454 -0.003814570 15 1 -0.000238930 0.002453832 -0.000089239 16 1 -0.000428921 -0.000605492 -0.000065491 ------------------------------------------------------------------- Cartesian Forces: Max 0.033374018 RMS 0.009492468 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.019891( 1) 3 H 2 0.000467( 2) 1 -0.000009( 16) 4 H 1 -0.000381( 3) 2 0.000272( 17) 3 -0.001816( 30) 0 5 H 1 -0.000460( 4) 2 0.001118( 18) 3 -0.000522( 31) 0 6 H 2 -0.000446( 5) 1 -0.000315( 19) 4 -0.001193( 32) 0 7 C 2 -0.026343( 6) 1 -0.028759( 20) 4 0.003778( 33) 0 8 H 7 0.000187( 7) 2 0.000203( 21) 1 0.001053( 34) 0 9 H 1 -0.000693( 8) 7 0.001034( 22) 2 0.000644( 35) 0 10 C 1 0.003209( 9) 7 0.146647( 23) 2 0.065030( 36) 0 11 H 10 -0.000416( 10) 1 -0.000802( 24) 7 0.000149( 37) 0 12 C 10 0.014398( 11) 1 0.146409( 25) 7 -0.013959( 38) 0 13 H 12 0.000202( 12) 10 0.000183( 26) 1 -0.001080( 39) 0 14 C 12 -0.005861( 13) 10 0.041496( 27) 1 0.066462( 40) 0 15 H 14 0.000471( 14) 12 -0.001116( 28) 10 -0.004073( 41) 0 16 H 14 -0.000431( 15) 12 -0.000047( 29) 10 -0.001045( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.146646913 RMS 0.036422943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 16 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.32801 B2 0.00121 0.39652 B3 0.00063 -0.00004 0.37959 B4 0.00709 0.00021 0.00343 0.38068 B5 -0.00054 0.00320 0.00057 -0.00010 0.40329 B6 -0.18066 0.00255 0.00576 -0.00798 0.00668 B7 0.00009 0.00121 -0.00035 0.00110 -0.00022 B8 -0.00026 0.00005 0.00049 0.00070 0.00009 B9 0.04112 0.00026 0.00303 0.00226 -0.00272 B10 -0.00073 0.00000 -0.00062 0.00075 -0.00001 B11 -0.03413 -0.00005 -0.00050 -0.00058 0.00184 B12 -0.00028 -0.00009 0.00040 0.00000 0.00020 B13 0.01611 -0.00041 0.00085 -0.00013 0.00102 B14 0.00006 0.00043 0.00000 0.00001 0.00061 B15 0.00198 0.00061 -0.00001 -0.00003 -0.00027 A1 0.01362 -0.00020 0.00095 0.00124 -0.02164 A2 0.00976 -0.00074 -0.00227 -0.01838 0.00202 A3 0.08203 0.00233 -0.01180 0.00287 -0.00012 A4 0.00147 -0.02281 0.00140 -0.00059 -0.00270 A5 0.50877 -0.03418 0.02870 -0.01197 0.03171 A6 -0.00523 -0.00187 -0.00417 0.00123 0.00535 A7 -0.00210 -0.00015 0.00248 0.00142 -0.00056 A8 0.05227 -0.00113 -0.00873 -0.00824 -0.00338 A9 -0.00764 0.00012 0.00202 -0.00002 -0.00012 A10 -0.01007 0.00066 -0.00430 0.00256 -0.00811 A11 0.00038 0.00021 0.00070 -0.00025 0.00009 A12 -0.02655 0.00086 -0.00066 0.00020 0.00209 A13 -0.00044 -0.00034 0.00006 -0.00001 -0.00018 A14 -0.00049 -0.00026 -0.00020 0.00007 0.00020 D1 -0.00217 0.00261 0.01005 0.00525 -0.00144 D2 -0.00639 -0.00034 -0.01098 -0.00527 0.00053 D3 0.01803 0.00003 -0.00217 -0.00021 -0.01447 D4 -0.00370 -0.00269 0.00100 0.00627 0.01728 D5 -0.00088 -0.00088 0.00063 -0.00001 0.00096 D6 -0.00201 -0.00005 -0.00026 -0.00045 -0.00010 D7 0.05176 0.00118 0.00593 -0.00861 -0.01731 D8 -0.00107 -0.00001 0.00065 -0.00011 -0.00014 D9 -0.00006 -0.00019 -0.00221 0.00065 -0.00801 D10 0.00154 0.00008 -0.00056 0.00011 -0.00094 D11 -0.03152 -0.00077 -0.00182 -0.00066 -0.00223 D12 -0.00130 -0.00014 -0.00005 -0.00001 -0.00027 D13 0.00317 -0.00005 0.00019 0.00006 -0.00028 B6 B7 B8 B9 B10 B6 0.76162 B7 0.01282 0.38929 B8 0.00133 0.00025 0.20031 B9 -0.04400 -0.00005 -0.09420 0.24586 B10 0.00164 0.00040 -0.00073 0.00626 0.37947 B11 0.04233 -0.00034 -0.00812 0.04989 0.00469 B12 0.00008 -0.00005 0.00080 -0.00010 -0.00035 B13 -0.03128 -0.00005 0.00081 -0.00853 0.00176 B14 -0.00057 -0.00009 -0.00048 0.00108 -0.00004 B15 -0.00057 0.00020 0.00022 -0.00292 0.00057 A1 0.02232 -0.00203 0.00004 0.00056 0.00007 A2 0.02288 0.00470 -0.00035 -0.00173 0.00044 A3 -0.09217 -0.00135 0.00097 -0.01775 -0.00004 A4 0.03507 0.00503 0.00015 0.00850 -0.00014 A5 -0.17059 0.05169 -0.00255 0.00955 0.00077 A6 0.01198 0.00383 0.00006 -0.00092 -0.00047 A7 -0.00428 -0.00095 0.71279 -0.21352 0.02053 A8 -0.02691 0.00143 -0.70301 0.51542 -0.02664 A9 0.00898 0.00096 0.00287 0.02813 -0.00857 A10 0.02540 -0.00066 0.00191 0.33914 -0.00976 A11 0.00014 0.00004 0.00023 -0.00075 0.00419 A12 0.02813 0.00017 -0.00431 0.06956 -0.00386 A13 0.00127 0.00030 0.00011 0.00017 0.00049 A14 -0.00044 0.00014 0.00007 0.00154 0.00183 D1 0.00195 0.00008 0.00152 -0.01934 0.00003 D2 0.01136 -0.00043 -0.00141 0.01702 -0.00005 D3 -0.03456 -0.00209 0.00105 0.02915 0.00026 D4 0.03218 0.00394 0.00084 -0.05165 -0.00237 D5 0.00450 0.00513 -0.00035 -0.00150 0.00071 D6 0.00291 0.00055 -0.04452 0.01898 -0.03252 D7 -0.03218 -0.00027 0.04214 0.12307 0.03215 D8 -0.00002 0.00007 0.00654 -0.01791 -0.00319 D9 0.01431 0.00094 -0.00952 -0.00774 -0.01720 D10 -0.00228 0.00004 0.00188 -0.00060 0.00053 D11 0.04490 0.00085 0.00054 0.12784 -0.00141 D12 0.01444 -0.00003 -0.00013 -0.00391 -0.00180 D13 -0.01000 0.00074 0.00050 0.02611 -0.00155 B11 B12 B13 B14 B15 B11 0.36600 B12 0.00519 0.38934 B13 0.04145 0.00728 0.66240 B14 -0.00038 0.00121 0.00519 0.39653 B15 0.00108 -0.00022 0.00450 0.00320 0.40333 A1 -0.00014 0.00030 -0.00252 -0.00030 -0.00010 A2 0.00007 -0.00004 -0.00153 -0.00002 -0.00013 A3 -0.00076 -0.00011 -0.00187 -0.00009 -0.00024 A4 0.00045 0.00032 -0.00285 -0.00027 0.00013 A5 -0.02808 -0.00090 0.01489 -0.00092 0.00120 A6 -0.00022 -0.00005 -0.00074 -0.00023 0.00024 A7 0.05944 0.00310 0.00439 0.00345 -0.00143 A8 -0.08482 -0.00459 0.03252 -0.00285 -0.00683 A9 -0.03064 -0.00247 0.00731 0.00014 -0.00160 A10 -0.02268 -0.00134 0.03505 -0.00236 -0.00483 A11 0.03629 -0.00181 -0.04115 0.00146 -0.00474 A12 0.07291 -0.02403 0.03416 0.00798 -0.01218 A13 0.00547 -0.00214 0.03891 0.00087 -0.02153 A14 -0.00269 0.00536 0.04021 -0.02230 0.00045 D1 0.00069 -0.00044 0.00415 -0.00016 -0.00030 D2 -0.00071 0.00046 0.00249 0.00005 0.00013 D3 0.00442 0.00082 -0.00941 0.00000 -0.00037 D4 0.00386 -0.00135 0.00058 0.00003 0.00080 D5 -0.00112 -0.00002 0.00096 -0.00002 0.00090 D6 0.05264 -0.00257 0.01514 0.00247 0.00068 D7 -0.09232 0.00359 0.00862 -0.00313 -0.00422 D8 0.03499 0.00429 -0.00179 -0.00071 0.00178 D9 0.00216 -0.00504 0.01987 0.00213 -0.00950 D10 0.00587 -0.00604 -0.00993 0.00137 -0.00241 D11 0.01869 0.00615 0.04488 -0.00082 -0.01360 D12 -0.01248 -0.00022 0.00074 0.00401 0.00250 D13 0.01293 -0.00082 -0.00873 -0.00411 -0.01253 A1 A2 A3 A4 A5 A1 0.26935 A2 0.00112 0.26816 A3 0.00607 0.06630 0.26243 A4 0.12134 0.00112 -0.00038 0.27175 A5 -0.17075 0.17544 -0.06553 0.13356 2.75174 A6 -0.00406 -0.01973 0.00695 0.01795 -0.27087 A7 -0.00016 0.00064 -0.00682 -0.00010 0.00092 A8 0.01033 0.01244 0.05233 0.02389 -0.13500 A9 0.00040 -0.00341 0.00529 -0.00022 -0.01577 A10 0.00647 0.01038 -0.01384 0.02892 -0.20164 A11 0.00000 -0.00061 0.00076 0.00018 -0.00346 A12 0.00019 -0.00078 -0.00259 -0.00033 -0.05178 A13 0.00107 0.00007 -0.00008 -0.00013 0.00071 A14 -0.00090 -0.00001 0.00020 -0.00097 -0.00144 D1 0.00149 -0.06648 -0.01014 -0.00027 -0.02051 D2 0.00100 0.06512 0.00908 0.00105 0.00534 D3 0.00370 -0.00118 -0.00168 -0.00876 -0.00934 D4 -0.00523 0.07284 -0.03051 0.00769 0.12993 D5 -0.00403 0.00088 0.00238 0.00084 0.04558 D6 0.00009 -0.00152 0.00252 0.00015 0.00171 D7 0.00299 -0.00078 0.06135 0.03128 -0.13044 D8 0.00002 0.00077 0.00025 -0.00016 -0.00085 D9 -0.00295 0.00430 -0.00307 0.00880 0.03361 D10 -0.00024 0.00039 -0.00046 0.00061 -0.00203 D11 0.00226 0.00067 -0.00069 0.00911 -0.05063 D12 0.00081 0.00034 -0.00023 0.00268 0.01252 D13 0.00019 -0.00055 -0.00107 -0.00016 0.00826 A6 A7 A8 A9 A10 A6 0.29678 A7 0.00085 4.50954 A8 -0.00167 -4.54292 5.85272 A9 -0.00163 -0.05758 0.03233 0.23480 A10 -0.00267 -0.08592 0.91390 0.03117 1.24060 A11 0.00028 -0.00869 0.00710 -0.01169 -0.01132 A12 -0.00294 0.05758 0.06677 0.00338 0.12614 A13 0.00024 0.00749 -0.00990 0.00042 -0.00575 A14 -0.00053 -0.00332 0.00213 0.00005 -0.00247 D1 0.00215 -0.00755 0.03059 0.00428 -0.02582 D2 -0.00069 0.00707 -0.05897 -0.00467 0.00711 D3 -0.00064 -0.00385 0.12524 0.00206 0.14061 D4 -0.01393 -0.00224 -0.05227 -0.03109 -0.09581 D5 -0.02154 0.00047 -0.01410 0.00053 -0.00886 D6 -0.00135 -0.15543 0.16961 0.09512 -0.11213 D7 -0.00082 0.15860 0.26876 -0.07330 0.48732 D8 0.00025 -0.12211 0.13666 -0.00867 -0.05717 D9 0.00177 0.16318 -0.21973 0.06708 -0.05915 D10 -0.00014 -0.00978 0.01880 -0.01004 0.01098 D11 -0.00048 -0.01196 0.40764 -0.00881 0.41726 D12 0.00057 -0.00163 -0.03227 0.00192 -0.04992 D13 0.00053 -0.00376 0.12382 0.00459 0.10883 A11 A12 A13 A14 D1 A11 0.29541 A12 0.14444 0.44852 A13 0.00426 0.02476 0.26953 A14 -0.01972 -0.01757 0.11590 0.27096 D1 -0.00068 -0.00419 0.00043 0.00144 0.11909 D2 0.00029 -0.00028 0.00015 -0.00017 -0.08550 D3 -0.00054 -0.00120 0.00071 -0.00005 -0.00788 D4 -0.00046 0.00830 -0.00135 -0.00074 -0.07209 D5 0.00028 -0.00292 0.00012 -0.00059 0.01774 D6 -0.00758 0.04195 0.00791 0.00139 0.00055 D7 0.00691 -0.04816 -0.00894 -0.00740 0.05925 D8 0.01725 -0.00097 0.00049 0.00132 0.00136 D9 -0.02547 0.01495 0.00627 -0.00586 0.00775 D10 0.02576 0.03110 -0.00221 0.00308 -0.00022 D11 -0.02321 0.09101 0.00237 -0.00332 -0.00337 D12 0.00661 -0.03529 -0.01405 -0.01826 -0.00024 D13 0.00998 0.02720 0.02172 0.00993 -0.00051 D2 D3 D4 D5 D6 D2 0.08498 D3 0.00075 0.17352 D4 0.04470 -0.17080 0.44163 D5 -0.00248 0.04228 -0.06635 0.09604 D6 -0.00045 0.00070 -0.00078 0.00050 0.68411 D7 -0.06532 0.14774 -0.33576 -0.00763 -0.68963 D8 -0.00122 -0.00039 -0.00054 -0.00046 0.19328 D9 0.00216 0.06457 -0.07665 -0.00130 0.20984 D10 0.00033 -0.00060 0.00084 -0.00136 -0.00145 D11 -0.00310 0.07190 -0.06253 -0.00482 0.00142 D12 0.00029 0.00106 -0.00009 -0.00041 -0.00550 D13 0.00132 0.00028 -0.00139 0.00025 -0.00061 D7 D8 D9 D10 D11 D7 1.29265 D8 -0.19127 0.24914 D9 -0.05673 -0.13067 0.40130 D10 0.00719 0.00333 -0.00327 0.10130 D11 0.24026 0.00740 0.14712 -0.08253 0.46660 D12 -0.00699 -0.00231 0.01701 -0.02756 0.01459 D13 0.06088 -0.00024 0.05446 -0.03506 0.16191 D12 D13 D12 0.10661 D13 -0.01486 0.12639 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 134.01038 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.59773 0.00000 0.00000 0.00005 0.00004 4.59778 B2 2.02976 0.00000 0.00063 -0.00063 0.00000 2.02976 B3 2.04201 0.00000 -0.00021 0.00021 0.00001 2.04202 B4 2.04200 0.00000 0.00030 -0.00029 0.00000 2.04200 B5 2.02357 0.00000 -0.00046 0.00046 0.00000 2.02357 B6 2.51855 0.00000 0.00016 -0.00019 -0.00004 2.51852 B7 2.03255 0.00000 0.00043 -0.00043 0.00000 2.03255 B8 4.39253 0.00000 0.00074 -0.00092 -0.00019 4.39235 B9 3.35786 0.00000 0.00019 -0.00048 -0.00029 3.35757 B10 2.04211 0.00000 -0.00042 0.00043 0.00001 2.04212 B11 2.76661 0.00000 -0.00020 0.00027 0.00007 2.76668 B12 2.03251 0.00000 0.00052 -0.00052 0.00000 2.03251 B13 2.51856 0.00000 0.00015 -0.00018 -0.00004 2.51852 B14 2.02975 0.00000 0.00065 -0.00066 0.00000 2.02974 B15 2.02353 0.00000 -0.00037 0.00037 0.00000 2.02353 A1 2.64699 0.00000 -0.00011 0.00012 0.00002 2.64700 A2 1.61297 0.00000 -0.00002 0.00000 -0.00002 1.61295 A3 2.48138 0.00000 0.00007 -0.00014 -0.00007 2.48131 A4 1.62101 0.00000 0.00000 -0.00002 -0.00002 1.62099 A5 0.54299 0.00000 -0.00004 0.00005 0.00001 0.54299 A6 2.08435 0.00000 -0.00002 0.00003 0.00001 2.08436 A7 2.30708 0.00000 0.00018 -0.00012 0.00006 2.30713 A8 1.84551 0.00000 -0.00006 0.00010 0.00004 1.84556 A9 1.83075 0.00000 -0.00014 0.00021 0.00006 1.83081 A10 1.84549 0.00000 -0.00002 0.00006 0.00004 1.84553 A11 2.04490 0.00000 0.00006 -0.00007 -0.00001 2.04490 A12 2.10884 0.00000 -0.00001 0.00002 0.00001 2.10885 A13 2.12389 0.00000 -0.00010 0.00012 0.00002 2.12391 A14 2.12496 0.00000 -0.00008 0.00009 0.00001 2.12497 D1 2.84892 0.00000 -0.00035 0.00042 0.00007 2.84899 D2 0.60476 0.00000 -0.00084 0.00111 0.00027 0.60503 D3 -0.30868 0.00000 0.00031 -0.00047 -0.00016 -0.30884 D4 2.47488 0.00000 0.00023 -0.00028 -0.00005 2.47484 D5 2.81468 0.00000 0.00012 -0.00008 0.00004 2.81472 D6 1.22710 0.00000 0.00005 -0.00001 0.00004 1.22714 D7 1.25908 0.00000 0.00005 -0.00001 0.00004 1.25912 D8 1.15292 0.00000 0.00002 -0.00002 -0.00001 1.15292 D9 -0.95538 0.00000 -0.00008 0.00008 0.00000 -0.95539 D10 -1.56277 0.00000 -0.00002 0.00003 0.00001 -1.56276 D11 1.25908 0.00000 0.00007 -0.00003 0.00004 1.25913 D12 -2.93647 0.00000 -0.00030 0.00036 0.00006 -2.93641 D13 0.42414 0.00000 0.00007 -0.00020 -0.00013 0.42401 Item Value Threshold Pt 16 Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000290 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in energy=-1.463296D-09 Optimization completed. -- Optimized point # 16 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.433 -DE/DX = 0.0199 ! ! B2 1.0741 -DE/DX = 0.0005 ! ! B3 1.0806 -DE/DX = -0.0004 ! ! B4 1.0806 -DE/DX = -0.0005 ! ! B5 1.0708 -DE/DX = -0.0004 ! ! B6 1.3327 -DE/DX = -0.0263 ! ! B7 1.0756 -DE/DX = 0.0002 ! ! B8 2.3243 -DE/DX = -0.0007 ! ! B9 1.7768 -DE/DX = 0.0032 ! ! B10 1.0806 -DE/DX = -0.0004 ! ! B11 1.4641 -DE/DX = 0.0144 ! ! B12 1.0756 -DE/DX = 0.0002 ! ! B13 1.3327 -DE/DX = -0.0059 ! ! B14 1.0741 -DE/DX = 0.0005 ! ! B15 1.0708 -DE/DX = -0.0004 ! ! A1 151.6622 -DE/DX = 0.0 ! ! A2 92.4152 -DE/DX = 0.0003 ! ! A3 142.1687 -DE/DX = 0.0011 ! ! A4 92.876 -DE/DX = -0.0003 ! ! A5 31.1113 -DE/DX = -0.0288 ! ! A6 119.4249 -DE/DX = 0.0002 ! ! A7 132.1891 -DE/DX = 0.001 ! ! A8 105.7427 -DE/DX = 0.1466 ! ! A9 104.898 -DE/DX = -0.0008 ! ! A10 105.7412 -DE/DX = 0.1464 ! ! A11 117.164 -DE/DX = 0.0002 ! ! A12 120.8285 -DE/DX = 0.0415 ! ! A13 121.6911 -DE/DX = -0.0011 ! ! A14 121.7519 -DE/DX = 0.0 ! ! D1 163.2352 -DE/DX = -0.0018 ! ! D2 34.6656 -DE/DX = -0.0005 ! ! D3 -17.6951 -DE/DX = -0.0012 ! ! D4 141.7976 -DE/DX = 0.0038 ! ! D5 161.2714 -DE/DX = 0.0011 ! ! D6 70.31 -DE/DX = 0.0006 ! ! D7 72.1423 -DE/DX = 0.065 ! ! D8 66.0572 -DE/DX = 0.0001 ! ! D9 -54.7396 -DE/DX = -0.014 ! ! D10 -89.5395 -DE/DX = -0.0011 ! ! D11 72.1426 -DE/DX = 0.0665 ! ! D12 -168.2437 -DE/DX = -0.0041 ! ! D13 24.294 -DE/DX = -0.001 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.73923 NET REACTION COORDINATE UP TO THIS POINT = 1.59530 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.435214( 1) 3 3 H 2 1.074389( 2) 1 151.718( 16) 4 4 H 1 1.080804( 3) 2 92.288( 17) 3 163.664( 30) 0 5 5 H 1 1.080996( 4) 2 141.778( 18) 3 36.138( 31) 0 6 6 H 2 1.070483( 5) 1 92.772( 19) 4 -18.542( 32) 0 7 7 C 2 1.330897( 6) 1 31.152( 20) 4 141.556( 33) 0 8 8 H 7 1.075791( 7) 2 119.472( 21) 1 161.489( 34) 0 9 9 H 1 2.315538( 8) 7 132.508( 22) 2 70.548( 35) 0 10 10 C 1 1.762293( 9) 7 105.969( 23) 2 72.403( 36) 0 11 11 H 10 1.080742( 10) 1 105.258( 24) 7 66.019( 37) 0 12 12 C 10 1.467723( 11) 1 105.969( 25) 7 -54.766( 38) 0 13 13 H 12 1.075816( 12) 10 117.139( 26) 1 -89.503( 39) 0 14 14 C 12 1.330897( 13) 10 120.870( 27) 1 72.405( 40) 0 15 15 H 14 1.074394( 14) 12 121.776( 28) 10 -167.897( 41) 0 16 16 H 14 1.070507( 15) 12 121.816( 29) 10 23.584( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.435214 3 1 0 0.509052 0.000000 3.381353 4 1 0 -1.036347 -0.303747 -0.043139 5 1 0 0.540147 -0.394427 -0.849247 6 1 0 -1.068438 0.041163 2.486980 7 6 0 0.637859 -0.259114 1.296231 8 1 0 1.707614 -0.372725 1.302704 9 1 0 -0.539319 1.956360 -1.115128 10 6 0 -0.021984 1.752107 -0.187918 11 1 0 1.015905 2.042621 -0.267860 12 6 0 -0.692012 2.278050 1.007347 13 1 0 -1.761292 2.387571 0.962345 14 6 0 -0.084070 2.267696 2.191233 15 1 0 -0.616996 2.466690 3.102668 16 1 0 0.982614 2.241305 2.277691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.435214 0.000000 3 H 3.419456 1.074389 0.000000 4 H 1.080804 2.703426 3.769306 0.000000 5 H 1.080996 3.351868 4.249061 1.772954 0.000000 6 H 2.707088 1.070483 1.813856 2.553722 3.729303 7 C 1.467726 1.330897 2.105105 2.144497 2.151960 8 H 2.179887 2.082654 2.428221 3.057020 2.448335 9 H 2.315538 4.089393 5.014455 2.550349 2.600411 10 C 1.762293 3.154550 4.011430 2.297048 2.315374 11 H 2.296979 3.537086 4.212595 3.125329 2.550208 12 C 2.585177 2.776184 3.502566 2.808516 3.479554 13 H 3.119095 3.312399 4.087365 2.963062 4.039555 14 C 3.154523 2.282332 2.628807 3.537170 4.089140 15 H 4.011457 2.628828 2.725841 4.212752 5.014240 16 H 3.343180 2.452304 2.542790 3.992461 4.113466 6 7 8 9 10 6 H 0.000000 7 C 2.102261 0.000000 8 H 3.046355 1.075791 0.000000 9 H 4.113773 3.479759 4.039710 0.000000 10 C 3.343273 2.585169 3.119035 1.081236 0.000000 11 H 3.992427 2.808431 2.962943 1.773140 1.080742 12 C 2.708261 2.879099 3.587764 2.152138 1.467723 13 H 2.882740 3.587805 4.446166 2.448481 2.179934 14 C 2.452326 2.776145 3.312316 3.352044 2.435168 15 H 2.542844 3.502554 4.087292 4.249267 3.419447 16 H 3.015169 2.708176 2.882600 3.729436 2.706983 11 12 13 14 15 11 H 0.000000 12 C 2.144426 0.000000 13 H 3.056996 1.075816 0.000000 14 C 2.703284 1.330897 2.082693 0.000000 15 H 3.769172 2.105132 2.428303 1.074394 0.000000 16 H 2.553510 2.102259 3.046399 1.070507 1.813874 16 16 H 0.000000 Interatomic angles: C1-C2-H3=151.7184 C2-C1-H4= 92.2875 C2-C1-H5=141.7776 H4-C1-H5=110.1953 C1-C2-H6= 92.7718 H3-C2-H6=115.4876 C1-C2-C7= 31.1516 H3-C2-C7=121.7735 H6-C2-C7=121.8182 C2-C7-H8=119.4716 C2-C1-H9=118.7889 H4-C1-H9= 89.7072 H5-C1-H9= 92.6547 C2-C1-C10= 96.1212 H4-C1-C10=105.2598 H5-C1-C10=106.5724 H9-C1-C10= 26.5867 C1-C10-H11=105.2579 C1-C10-C12=105.9695 H11-C10-C12=113.7233 C10-C12-H13=117.1389 C10-C12-C14=120.8702 H13-C12-C14=119.4733 C12-C14-H15=121.7759 C12-C14-H16=121.8161 H15-C14-H16=115.487 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848296 1.224933 0.237386 2 6 0 -1.106402 -1.196178 0.280594 3 1 0 -1.349927 -2.130284 -0.191057 4 1 0 -0.841792 1.286887 1.316394 5 1 0 -1.286452 2.118299 -0.185071 6 1 0 -0.771979 -1.265792 1.295114 7 6 0 -1.412294 -0.027934 -0.278800 8 1 0 -1.822356 -0.008475 -1.273182 9 1 0 1.287478 2.117935 0.185091 10 6 0 0.848829 1.224547 -0.237422 11 1 0 0.842316 1.286395 -1.316373 12 6 0 1.412288 -0.028535 0.278824 13 1 0 1.822399 -0.009246 1.273217 14 6 0 1.105863 -1.196633 -0.280584 15 1 0 1.349008 -2.130882 0.190990 16 1 0 0.771372 -1.266041 -1.295120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734379 4.0033173 2.4532813 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6008180958 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.644712075 A.U. after 10 cycles Convg = 0.5619D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.57D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 56.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002571089 0.029840471 -0.006268837 2 6 0.003101997 -0.033070699 0.003683739 3 1 0.000102688 -0.002666307 0.000227026 4 1 0.000182787 0.000581819 -0.000099009 5 1 -0.000367385 0.000877233 0.000091856 6 1 0.000271974 0.000458532 -0.000132066 7 6 0.001684724 0.001355456 0.002915079 8 1 -0.000036029 -0.000640583 -0.000039291 9 1 0.000450117 -0.000867082 0.000430516 10 6 0.002521359 -0.030471977 0.000126270 11 1 -0.000143505 -0.000574701 0.000008046 12 6 -0.001779858 -0.000709450 0.003092523 13 1 0.000059457 0.000615100 -0.000172522 14 6 -0.003087902 0.033096363 -0.003475125 15 1 -0.000101529 0.002650148 -0.000349970 16 1 -0.000287806 -0.000474323 -0.000038234 ------------------------------------------------------------------- Cartesian Forces: Max 0.033096363 RMS 0.009298385 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.019791( 1) 3 H 2 0.000249( 2) 1 0.000035( 16) 4 H 1 -0.000335( 3) 2 0.000230( 17) 3 -0.001943( 30) 0 5 H 1 -0.000576( 4) 2 0.001190( 18) 3 -0.000622( 31) 0 6 H 2 -0.000260( 5) 1 -0.000242( 19) 4 -0.000947( 32) 0 7 C 2 -0.025846( 6) 1 -0.029771( 20) 4 0.003925( 33) 0 8 H 7 0.000032( 7) 2 0.000293( 21) 1 0.001107( 34) 0 9 H 1 -0.001045( 8) 7 -0.000136( 22) 2 0.000702( 35) 0 10 C 1 0.004229( 9) 7 0.148921( 23) 2 0.065078( 36) 0 11 H 10 -0.000293( 10) 1 -0.001044( 24) 7 0.000119( 37) 0 12 C 10 0.014210( 11) 1 0.147297( 25) 7 -0.014581( 38) 0 13 H 12 0.000011( 12) 10 0.000109( 26) 1 -0.001157( 39) 0 14 C 12 -0.005299( 13) 10 0.041963( 27) 1 0.066733( 40) 0 15 H 14 0.000244( 14) 12 -0.001211( 28) 10 -0.004481( 41) 0 16 H 14 -0.000278( 15) 12 -0.000036( 29) 10 -0.000827( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.148920848 RMS 0.036768257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 17 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.32407 B2 0.00116 0.39577 B3 0.00072 -0.00005 0.37904 B4 0.00706 0.00021 0.00348 0.37963 B5 -0.00067 0.00321 0.00057 -0.00011 0.40411 B6 -0.18065 0.00267 0.00563 -0.00789 0.00684 B7 0.00009 0.00121 -0.00034 0.00110 -0.00021 B8 -0.00013 0.00005 0.00049 0.00070 0.00009 B9 0.04107 0.00026 0.00315 0.00238 -0.00286 B10 -0.00069 0.00000 -0.00064 0.00076 -0.00002 B11 -0.03127 -0.00004 -0.00047 -0.00058 0.00180 B12 -0.00027 -0.00009 0.00040 0.00000 0.00019 B13 0.01509 -0.00039 0.00081 -0.00014 0.00109 B14 0.00006 0.00041 0.00000 0.00001 0.00060 B15 0.00193 0.00060 -0.00002 -0.00003 -0.00026 A1 0.01358 -0.00024 0.00098 0.00123 -0.02160 A2 0.00992 -0.00075 -0.00235 -0.01828 0.00204 A3 0.08207 0.00235 -0.01148 0.00276 -0.00012 A4 0.00151 -0.02287 0.00139 -0.00059 -0.00269 A5 0.50028 -0.03421 0.02863 -0.01164 0.03201 A6 -0.00535 -0.00187 -0.00416 0.00123 0.00536 A7 -0.00264 -0.00016 0.00251 0.00147 -0.00056 A8 0.05675 -0.00113 -0.00892 -0.00851 -0.00399 A9 -0.00711 0.00013 0.00216 -0.00006 -0.00013 A10 -0.00240 0.00068 -0.00420 0.00273 -0.00884 A11 0.00039 0.00021 0.00072 -0.00025 0.00009 A12 -0.02381 0.00084 -0.00064 0.00019 0.00204 A13 -0.00039 -0.00034 0.00006 0.00000 -0.00018 A14 -0.00038 -0.00027 -0.00020 0.00007 0.00018 D1 -0.00193 0.00244 0.01032 0.00521 -0.00168 D2 -0.00577 -0.00033 -0.01123 -0.00523 0.00052 D3 0.01785 0.00030 -0.00218 -0.00022 -0.01433 D4 -0.00461 -0.00280 0.00044 0.00655 0.01735 D5 -0.00100 -0.00089 0.00059 0.00001 0.00097 D6 -0.00185 -0.00005 -0.00029 -0.00044 -0.00010 D7 0.05438 0.00123 0.00650 -0.00901 -0.01784 D8 -0.00108 -0.00001 0.00065 -0.00010 -0.00014 D9 0.00093 -0.00010 -0.00214 0.00064 -0.00810 D10 0.00151 0.00008 -0.00055 0.00012 -0.00093 D11 -0.02716 -0.00072 -0.00176 -0.00065 -0.00246 D12 -0.00121 -0.00014 -0.00004 0.00001 -0.00029 D13 0.00301 -0.00003 0.00018 0.00007 -0.00026 B6 B7 B8 B9 B10 B6 0.77143 B7 0.01280 0.38880 B8 0.00113 0.00025 0.20187 B9 -0.04394 -0.00003 -0.09551 0.25160 B10 0.00157 0.00040 -0.00071 0.00640 0.37918 B11 0.03902 -0.00034 -0.00787 0.04980 0.00473 B12 0.00007 -0.00005 0.00081 -0.00008 -0.00034 B13 -0.02861 -0.00005 0.00067 -0.00844 0.00173 B14 -0.00054 -0.00009 -0.00048 0.00108 -0.00005 B15 -0.00045 0.00019 0.00020 -0.00305 0.00057 A1 0.02235 -0.00202 0.00003 0.00060 0.00007 A2 0.02289 0.00469 -0.00031 -0.00216 0.00041 A3 -0.09238 -0.00132 0.00101 -0.01847 -0.00004 A4 0.03527 0.00505 0.00016 0.00854 -0.00015 A5 -0.16767 0.05141 -0.00226 0.00900 0.00083 A6 0.01221 0.00395 0.00003 -0.00089 -0.00050 A7 -0.00355 -0.00097 0.70482 -0.21212 0.02082 A8 -0.03564 0.00150 -0.69440 0.50980 -0.02691 A9 0.00815 0.00096 0.00296 0.02808 -0.00823 A10 0.01492 -0.00064 0.00231 0.33552 -0.00973 A11 0.00012 0.00004 0.00026 -0.00078 0.00416 A12 0.02570 0.00019 -0.00419 0.06957 -0.00386 A13 0.00097 0.00030 0.00010 0.00033 0.00052 A14 -0.00058 0.00015 0.00006 0.00193 0.00181 D1 0.00177 0.00008 0.00157 -0.01943 0.00006 D2 0.01064 -0.00044 -0.00142 0.01738 -0.00007 D3 -0.03351 -0.00206 0.00103 0.02840 0.00025 D4 0.03258 0.00389 0.00081 -0.05097 -0.00254 D5 0.00436 0.00505 -0.00036 -0.00148 0.00071 D6 0.00269 0.00055 -0.04430 0.01900 -0.03215 D7 -0.03793 -0.00031 0.04209 0.12083 0.03199 D8 0.00000 0.00006 0.00666 -0.01831 -0.00324 D9 0.01255 0.00090 -0.00978 -0.00790 -0.01697 D10 -0.00226 0.00004 0.00171 -0.00040 0.00056 D11 0.03869 0.00083 0.00048 0.12632 -0.00132 D12 0.01332 -0.00001 -0.00008 -0.00344 -0.00178 D13 -0.00946 0.00073 0.00047 0.02547 -0.00157 B11 B12 B13 B14 B15 B11 0.36105 B12 0.00514 0.38875 B13 0.03909 0.00730 0.67001 B14 -0.00042 0.00121 0.00526 0.39576 B15 0.00099 -0.00021 0.00453 0.00321 0.40405 A1 -0.00014 0.00029 -0.00258 -0.00029 -0.00010 A2 0.00007 -0.00005 -0.00152 -0.00003 -0.00013 A3 -0.00092 -0.00013 -0.00179 -0.00010 -0.00024 A4 0.00049 0.00033 -0.00276 -0.00027 0.00011 A5 -0.02619 -0.00092 0.01364 -0.00087 0.00115 A6 -0.00022 -0.00006 -0.00072 -0.00023 0.00023 A7 0.05913 0.00308 0.00491 0.00348 -0.00140 A8 -0.07727 -0.00457 0.02755 -0.00287 -0.00758 A9 -0.03016 -0.00246 0.00687 0.00015 -0.00159 A10 -0.01786 -0.00131 0.02871 -0.00237 -0.00547 A11 0.03615 -0.00199 -0.04129 0.00147 -0.00476 A12 0.07248 -0.02409 0.03138 0.00794 -0.01249 A13 0.00562 -0.00214 0.03892 0.00079 -0.02159 A14 -0.00254 0.00537 0.04019 -0.02243 0.00034 D1 0.00046 -0.00045 0.00376 -0.00016 -0.00031 D2 -0.00048 0.00047 0.00232 0.00005 0.00013 D3 0.00415 0.00081 -0.00885 0.00002 -0.00034 D4 0.00386 -0.00132 0.00083 0.00001 0.00079 D5 -0.00109 -0.00003 0.00096 -0.00002 0.00089 D6 0.05222 -0.00252 0.01482 0.00244 0.00066 D7 -0.08790 0.00351 0.00626 -0.00305 -0.00443 D8 0.03497 0.00427 -0.00178 -0.00071 0.00179 D9 0.00243 -0.00504 0.01953 0.00222 -0.00960 D10 0.00598 -0.00599 -0.00971 0.00137 -0.00240 D11 0.02085 0.00603 0.04127 -0.00078 -0.01419 D12 -0.01137 -0.00024 0.00044 0.00373 0.00218 D13 0.01270 -0.00082 -0.00802 -0.00377 -0.01240 A1 A2 A3 A4 A5 A1 0.26891 A2 0.00115 0.26828 A3 0.00611 0.06416 0.26304 A4 0.12111 0.00110 -0.00042 0.27207 A5 -0.17016 0.17586 -0.06640 0.13420 2.71556 A6 -0.00408 -0.01977 0.00697 0.01797 -0.27011 A7 -0.00016 0.00057 -0.00698 -0.00012 -0.00020 A8 0.01061 0.01314 0.05377 0.02408 -0.12458 A9 0.00040 -0.00366 0.00539 -0.00023 -0.01521 A10 0.00673 0.01021 -0.01471 0.02910 -0.19463 A11 0.00002 -0.00062 0.00074 0.00019 -0.00340 A12 0.00041 -0.00079 -0.00259 -0.00026 -0.04795 A13 0.00101 0.00006 -0.00012 -0.00015 0.00034 A14 -0.00091 -0.00001 0.00019 -0.00098 -0.00122 D1 0.00200 -0.06770 -0.00954 0.00113 -0.02187 D2 0.00102 0.06633 0.00843 0.00103 0.00558 D3 0.00264 -0.00127 -0.00174 -0.00900 -0.00979 D4 -0.00463 0.07442 -0.03085 0.00655 0.13119 D5 -0.00461 0.00085 0.00226 0.00105 0.04448 D6 0.00007 -0.00153 0.00248 0.00014 0.00192 D7 0.00288 -0.00183 0.06338 0.03124 -0.13083 D8 0.00001 0.00087 0.00024 -0.00017 -0.00082 D9 -0.00329 0.00433 -0.00320 0.00869 0.02839 D10 -0.00026 0.00037 -0.00049 0.00056 -0.00203 D11 0.00231 0.00065 -0.00078 0.00912 -0.04994 D12 0.00076 0.00033 -0.00034 0.00261 0.01169 D13 0.00018 -0.00056 -0.00110 -0.00016 0.00755 A6 A7 A8 A9 A10 A6 0.29659 A7 0.00094 4.42012 A8 -0.00189 -4.45532 5.76853 A9 -0.00162 -0.05867 0.03428 0.23732 A10 -0.00267 -0.08814 0.92157 0.03280 1.24500 A11 0.00027 -0.00878 0.00721 -0.01184 -0.01125 A12 -0.00290 0.05727 0.07316 0.00388 0.12608 A13 0.00023 0.00746 -0.00919 0.00041 -0.00452 A14 -0.00051 -0.00331 0.00401 0.00009 -0.00088 D1 0.00205 -0.00765 0.03366 0.00430 -0.02508 D2 -0.00061 0.00707 -0.05887 -0.00466 0.00795 D3 -0.00041 -0.00378 0.12189 0.00194 0.13622 D4 -0.01388 -0.00212 -0.05251 -0.03149 -0.09326 D5 -0.02108 0.00047 -0.01420 0.00055 -0.00882 D6 -0.00139 -0.15215 0.16692 0.09556 -0.11203 D7 -0.00089 0.15474 0.27196 -0.07287 0.48867 D8 0.00026 -0.12272 0.13719 -0.00885 -0.05818 D9 0.00168 0.16386 -0.22279 0.06767 -0.06175 D10 -0.00013 -0.00926 0.01823 -0.00956 0.01117 D11 -0.00054 -0.01212 0.40926 -0.00803 0.41726 D12 0.00056 -0.00193 -0.02940 0.00202 -0.04448 D13 0.00051 -0.00374 0.12015 0.00447 0.10600 A11 A12 A13 A14 D1 A11 0.29518 A12 0.14477 0.44476 A13 0.00416 0.02531 0.26978 A14 -0.01958 -0.01721 0.11656 0.27145 D1 -0.00073 -0.00391 0.00040 0.00140 0.12111 D2 0.00035 -0.00022 0.00017 -0.00015 -0.08787 D3 -0.00051 -0.00095 0.00064 -0.00001 -0.00805 D4 -0.00044 0.00747 -0.00126 -0.00076 -0.07218 D5 0.00028 -0.00288 0.00014 -0.00055 0.01765 D6 -0.00752 0.04161 0.00781 0.00134 0.00049 D7 0.00687 -0.04238 -0.00871 -0.00630 0.06073 D8 0.01719 -0.00096 0.00050 0.00131 0.00135 D9 -0.02535 0.01936 0.00566 -0.00494 0.00703 D10 0.02546 0.03069 -0.00198 0.00283 -0.00023 D11 -0.02266 0.09447 0.00223 -0.00123 -0.00309 D12 0.00661 -0.03251 -0.01357 -0.01661 -0.00026 D13 0.00991 0.02752 0.02012 0.00963 -0.00059 D2 D3 D4 D5 D6 D2 0.08738 D3 0.00070 0.17241 D4 0.04531 -0.16936 0.44080 D5 -0.00226 0.04280 -0.06634 0.09587 D6 -0.00040 0.00065 -0.00068 0.00052 0.67279 D7 -0.06616 0.14275 -0.33402 -0.00751 -0.67818 D8 -0.00121 -0.00040 -0.00052 -0.00043 0.19110 D9 0.00201 0.06136 -0.07250 -0.00125 0.20724 D10 0.00034 -0.00062 0.00090 -0.00133 -0.00153 D11 -0.00290 0.06863 -0.06008 -0.00475 0.00135 D12 0.00038 0.00086 0.00007 -0.00040 -0.00551 D13 0.00129 0.00014 -0.00106 0.00029 -0.00072 D7 D8 D9 D10 D11 D7 1.27499 D8 -0.18909 0.24829 D9 -0.06376 -0.13011 0.38726 D10 0.00715 0.00331 -0.00332 0.10136 D11 0.23645 0.00737 0.13737 -0.08348 0.45837 D12 -0.00624 -0.00230 0.01551 -0.02795 0.01614 D13 0.05817 -0.00031 0.05176 -0.03561 0.15822 D12 D13 D12 0.10539 D13 -0.01460 0.12525 ANGLE THETA= 136.34654 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.60189 0.00005 0.00000 0.00009 0.00009 4.60198 B2 2.03030 -0.00023 0.00000 -0.00030 -0.00030 2.03000 B3 2.04242 0.00007 0.00000 0.00007 0.00007 2.04250 B4 2.04279 -0.00010 0.00000 -0.00015 -0.00015 2.04263 B5 2.02292 0.00021 0.00000 0.00026 0.00026 2.02318 B6 2.51503 0.00018 0.00000 0.00019 0.00019 2.51522 B7 2.03295 -0.00016 0.00000 -0.00021 -0.00021 2.03274 B8 4.37573 -0.00033 0.00000 -0.00041 -0.00041 4.37533 B9 3.33025 0.00014 0.00000 0.00022 0.00022 3.33047 B10 2.04231 0.00015 0.00000 0.00019 0.00019 2.04250 B11 2.77360 -0.00008 0.00000 -0.00013 -0.00013 2.77346 B12 2.03300 -0.00020 0.00000 -0.00026 -0.00026 2.03274 B13 2.51503 0.00022 0.00000 0.00020 0.00020 2.51523 B14 2.03031 -0.00024 0.00000 -0.00031 -0.00031 2.03000 B15 2.02297 0.00017 0.00000 0.00022 0.00022 2.02319 A1 2.64799 -0.00006 0.00000 -0.00008 -0.00008 2.64791 A2 1.61072 -0.00003 0.00000 -0.00002 -0.00002 1.61070 A3 2.47449 0.00003 0.00000 0.00007 0.00007 2.47456 A4 1.61917 -0.00001 0.00000 -0.00003 -0.00003 1.61915 A5 0.54370 -0.00018 0.00000 -0.00006 -0.00006 0.54364 A6 2.08517 -0.00002 0.00000 -0.00004 -0.00004 2.08514 A7 2.31270 -0.00022 0.00000 -0.00010 -0.00010 2.31260 A8 1.84951 0.00027 0.00000 -0.00002 -0.00002 1.84949 A9 1.83710 -0.00017 0.00000 -0.00022 -0.00022 1.83687 A10 1.84952 0.00007 0.00000 -0.00004 -0.00004 1.84948 A11 2.04446 -0.00001 0.00000 0.00002 0.00002 2.04448 A12 2.10958 0.00013 0.00000 0.00005 0.00005 2.10963 A13 2.12539 -0.00007 0.00000 -0.00007 -0.00007 2.12532 A14 2.12609 -0.00008 0.00000 -0.00012 -0.00012 2.12597 D1 2.85648 -0.00008 0.00000 -0.00044 -0.00044 2.85604 D2 0.63072 -0.00026 0.00000 -0.00098 -0.00098 0.62974 D3 -0.32362 0.00015 0.00000 0.00033 0.00033 -0.32328 D4 2.47062 0.00015 0.00000 0.00028 0.00028 2.47090 D5 2.81852 0.00007 0.00000 0.00017 0.00017 2.81868 D6 1.23129 0.00006 0.00000 0.00009 0.00009 1.23138 D7 1.26368 0.00007 0.00000 0.00004 0.00004 1.26372 D8 1.15225 -0.00003 0.00000 -0.00004 -0.00004 1.15222 D9 -0.95585 -0.00004 0.00000 -0.00003 -0.00003 -0.95588 D10 -1.56212 -0.00007 0.00000 -0.00011 -0.00011 -1.56223 D11 1.26370 0.00008 0.00000 0.00004 0.00004 1.26374 D12 -2.93036 -0.00024 0.00000 -0.00038 -0.00038 -2.93074 D13 0.41162 0.00003 0.00000 0.00003 0.00003 0.41165 Item Value Threshold Pt 17 Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000149 0.000300 YES Maximum Displacement 0.000979 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in energy=-2.164441D-07 Optimization completed. -- Optimized point # 17 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4353 -DE/DX = 0.0198 ! ! B2 1.0742 -DE/DX = 0.0002 ! ! B3 1.0808 -DE/DX = -0.0003 ! ! B4 1.0809 -DE/DX = -0.0006 ! ! B5 1.0706 -DE/DX = -0.0003 ! ! B6 1.331 -DE/DX = -0.0258 ! ! B7 1.0757 -DE/DX = 0.0 ! ! B8 2.3153 -DE/DX = -0.001 ! ! B9 1.7624 -DE/DX = 0.0042 ! ! B10 1.0808 -DE/DX = -0.0003 ! ! B11 1.4677 -DE/DX = 0.0142 ! ! B12 1.0757 -DE/DX = 0.0 ! ! B13 1.331 -DE/DX = -0.0053 ! ! B14 1.0742 -DE/DX = 0.0002 ! ! B15 1.0706 -DE/DX = -0.0003 ! ! A1 151.714 -DE/DX = 0.0 ! ! A2 92.2864 -DE/DX = 0.0002 ! ! A3 141.7817 -DE/DX = 0.0012 ! ! A4 92.7703 -DE/DX = -0.0002 ! ! A5 31.1482 -DE/DX = -0.0298 ! ! A6 119.4696 -DE/DX = 0.0003 ! ! A7 132.5025 -DE/DX = -0.0001 ! ! A8 105.9678 -DE/DX = 0.1489 ! ! A9 105.245 -DE/DX = -0.001 ! ! A10 105.9674 -DE/DX = 0.1473 ! ! A11 117.1401 -DE/DX = 0.0001 ! ! A12 120.873 -DE/DX = 0.042 ! ! A13 121.7717 -DE/DX = -0.0012 ! ! A14 121.8094 -DE/DX = 0.0 ! ! D1 163.639 -DE/DX = -0.0019 ! ! D2 36.0817 -DE/DX = -0.0006 ! ! D3 -18.5228 -DE/DX = -0.0009 ! ! D4 141.5724 -DE/DX = 0.0039 ! ! D5 161.4986 -DE/DX = 0.0011 ! ! D6 70.553 -DE/DX = 0.0007 ! ! D7 72.4059 -DE/DX = 0.0651 ! ! D8 66.0171 -DE/DX = 0.0001 ! ! D9 -54.7678 -DE/DX = -0.0146 ! ! D10 -89.5093 -DE/DX = -0.0012 ! ! D11 72.4068 -DE/DX = 0.0667 ! ! D12 -167.9192 -DE/DX = -0.0045 ! ! D13 23.5858 -DE/DX = -0.0008 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.81104 NET REACTION COORDINATE UP TO THIS POINT = 1.69529 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.437615( 1) 3 3 H 2 1.073663( 2) 1 151.755( 16) 4 4 H 1 1.081272( 3) 2 92.155( 17) 3 163.985( 30) 0 5 5 H 1 1.080926( 4) 2 141.407( 18) 3 37.357( 31) 0 6 6 H 2 1.071015( 5) 1 92.659( 19) 4 -19.298( 32) 0 7 7 C 2 1.329545( 6) 1 31.177( 20) 4 141.387( 33) 0 8 8 H 7 1.075294( 7) 2 119.507( 21) 1 161.744( 34) 0 9 9 H 1 2.305551( 8) 7 132.791( 22) 2 70.805( 35) 0 10 10 C 1 1.748464( 9) 7 106.190( 23) 2 72.671( 36) 0 11 11 H 10 1.081472( 10) 1 105.557( 24) 7 65.971( 37) 0 12 12 C 10 1.471065( 11) 1 106.186( 25) 7 -54.799( 38) 0 13 13 H 12 1.075208( 12) 10 117.120( 26) 1 -89.495( 39) 0 14 14 C 12 1.329554( 13) 10 120.925( 27) 1 72.670( 40) 0 15 15 H 14 1.073644( 14) 12 121.842( 28) 10 -167.646( 41) 0 16 16 H 14 1.070940( 15) 12 121.848( 29) 10 22.887( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.437615 3 1 0 0.508098 0.000000 3.383442 4 1 0 -1.038572 -0.298099 -0.040662 5 1 0 0.535956 -0.409135 -0.844843 6 1 0 -1.068106 0.061274 2.487299 7 6 0 0.635433 -0.264483 1.300090 8 1 0 1.703191 -0.391373 1.307034 9 1 0 -0.516421 1.945670 -1.123941 10 6 0 -0.002712 1.737346 -0.196848 11 1 0 1.037557 2.021679 -0.277954 12 6 0 -0.668697 2.284097 0.995443 13 1 0 -1.735870 2.406414 0.947990 14 6 0 -0.061659 2.282403 2.178328 15 1 0 -0.592380 2.492571 3.087655 16 1 0 1.004691 2.236675 2.266188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437615 0.000000 3 H 3.421380 1.073663 0.000000 4 H 1.081272 2.703581 3.769023 0.000000 5 H 1.080926 3.350995 4.248124 1.771490 0.000000 6 H 2.707631 1.071015 1.814179 2.553548 3.727931 7 C 1.471041 1.329545 2.103929 2.145003 2.152105 8 H 2.182286 2.081405 2.427527 3.056510 2.448127 9 H 2.305551 4.091088 5.015154 2.545709 2.594321 10 C 1.748464 3.155753 4.012203 2.289200 2.305958 11 H 2.289316 3.540907 4.215843 3.122177 2.545943 12 C 2.579760 2.782825 3.507774 2.806787 3.477261 13 H 3.114925 3.320099 4.093610 2.962777 4.037668 14 C 3.155674 2.297912 2.643159 3.540800 4.091587 15 H 4.012162 2.643176 2.740703 4.215838 5.015734 16 H 3.338821 2.457947 2.549034 3.990183 4.110783 6 7 8 9 10 6 H 0.000000 7 C 2.101815 0.000000 8 H 3.045981 1.075294 0.000000 9 H 4.110519 3.476704 4.037089 0.000000 10 C 3.339002 2.579801 3.114998 1.080184 0.000000 11 H 3.990442 2.806860 2.962782 1.770966 1.081472 12 C 2.706678 2.879032 3.589022 2.151630 1.471065 13 H 2.883586 3.588975 4.447884 2.447905 2.182234 14 C 2.458011 2.782781 3.320080 3.350399 2.437626 15 H 2.549108 3.507743 4.093580 4.247636 3.421409 16 H 3.012930 2.706564 2.883490 3.727123 2.707534 11 12 13 14 15 11 H 0.000000 12 C 2.145159 0.000000 13 H 3.056609 1.075208 0.000000 14 C 2.703622 1.329554 2.081367 0.000000 15 H 3.769053 2.103957 2.427582 1.073644 0.000000 16 H 2.553422 2.101730 3.045838 1.070940 1.814091 16 16 H 0.000000 Interatomic angles: C1-C2-H3=151.7553 C2-C1-H4= 92.1551 C2-C1-H5=141.4066 H4-C1-H5=110.0297 C1-C2-H6= 92.6589 H3-C2-H6=115.5365 C1-C2-C7= 31.1767 H3-C2-C7=121.8387 H6-C2-C7=121.8505 C2-C7-H8=119.5072 C2-C1-H9=119.176 H4-C1-H9= 89.9531 H5-C1-H9= 92.8352 C2-C1-C10= 96.4643 H4-C1-C10=105.5581 H5-C1-C10=106.7905 H9-C1-C10= 26.6489 C1-C10-H11=105.5567 C1-C10-C12=106.1862 H11-C10-C12=113.487 C10-C12-H13=117.1198 C10-C12-C14=120.9247 H13-C12-C14=119.5097 C12-C14-H15=121.8422 C12-C14-H16=121.8475 H15-C14-H16=115.5357 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841803 1.225368 -0.236058 2 6 0 1.113746 -1.196593 -0.282079 3 1 0 1.357179 -2.130152 0.189048 4 1 0 0.840337 1.286641 -1.315592 5 1 0 1.284149 2.117342 0.184789 6 1 0 0.770794 -1.265871 -1.294333 7 6 0 1.412158 -0.028875 0.279236 8 1 0 1.824061 -0.008484 1.272301 9 1 0 -1.283761 2.116930 -0.184458 10 6 0 -0.841744 1.225487 0.235957 11 1 0 -0.840242 1.286769 1.315690 12 6 0 -1.412178 -0.028770 -0.279287 13 1 0 -1.824070 -0.008390 -1.272263 14 6 0 -1.113825 -1.196467 0.282123 15 1 0 -1.357349 -2.130066 -0.188835 16 1 0 -0.770865 -1.265620 1.294303 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5721521 3.9985506 2.4510188 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5824353284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.646597437 A.U. after 13 cycles Convg = 0.2772D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 26 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.30D-15 Conv= 1.00D-12. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 56.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002325512 0.028781298 -0.005786996 2 6 0.002068473 -0.032655843 0.003342406 3 1 0.000302646 -0.002840274 0.000721068 4 1 0.000321879 0.000659764 -0.000096424 5 1 -0.000272352 0.000822021 -0.000111479 6 1 0.000742073 0.000310884 -0.000090594 7 6 0.001240239 0.001399072 0.002605067 8 1 0.000316314 -0.000709528 -0.000081395 9 1 0.000003241 -0.000737849 -0.000366833 10 6 0.002773801 -0.029388181 0.001294363 11 1 -0.000449322 -0.000706487 0.000075690 12 6 -0.001229165 -0.000790498 0.002826383 13 1 -0.000376785 0.000681500 -0.000247169 14 6 -0.002106325 0.032573090 -0.004122424 15 1 -0.000325423 0.002927230 0.000068803 16 1 -0.000683781 -0.000326201 -0.000030466 ------------------------------------------------------------------- Cartesian Forces: Max 0.032655843 RMS 0.009068667 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.019602( 1) 3 H 2 0.000778( 2) 1 0.000151( 16) 4 H 1 -0.000487( 3) 2 0.000235( 17) 3 -0.002105( 30) 0 5 H 1 -0.000359( 4) 2 0.001284( 18) 3 -0.000622( 31) 0 6 H 2 -0.000726( 5) 1 -0.000115( 19) 4 -0.000713( 32) 0 7 C 2 -0.025580( 6) 1 -0.030531( 20) 4 0.003932( 33) 0 8 H 7 0.000397( 7) 2 0.000388( 21) 1 0.001140( 34) 0 9 H 1 -0.000445( 8) 7 0.002922( 22) 2 0.000568( 35) 0 10 C 1 0.004958( 9) 7 0.146007( 23) 2 0.064987( 36) 0 11 H 10 -0.000624( 10) 1 -0.001151( 24) 7 0.000050( 37) 0 12 C 10 0.013950( 11) 1 0.147376( 25) 7 -0.015044( 38) 0 13 H 12 0.000462( 12) 10 0.000029( 26) 1 -0.001218( 39) 0 14 C 12 -0.005101( 13) 10 0.042110( 27) 1 0.066620( 40) 0 15 H 14 0.000792( 14) 12 -0.001216( 28) 10 -0.004780( 41) 0 16 H 14 -0.000669( 15) 12 0.000034( 29) 10 -0.000611( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.147376314 RMS 0.036507833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 18 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.32057 B2 0.00113 0.39740 B3 0.00080 -0.00005 0.37793 B4 0.00704 0.00021 0.00352 0.37968 B5 -0.00078 0.00322 0.00058 -0.00011 0.40284 B6 -0.18063 0.00274 0.00551 -0.00781 0.00702 B7 0.00009 0.00122 -0.00034 0.00111 -0.00021 B8 -0.00003 0.00005 0.00049 0.00070 0.00009 B9 0.04096 0.00027 0.00328 0.00250 -0.00299 B10 -0.00067 0.00000 -0.00065 0.00077 -0.00002 B11 -0.02877 -0.00002 -0.00044 -0.00058 0.00175 B12 -0.00026 -0.00009 0.00041 0.00001 0.00019 B13 0.01419 -0.00037 0.00078 -0.00014 0.00116 B14 0.00007 0.00040 0.00000 0.00001 0.00059 B15 0.00187 0.00059 -0.00002 -0.00003 -0.00026 A1 0.01347 -0.00022 0.00101 0.00122 -0.02160 A2 0.01005 -0.00076 -0.00242 -0.01816 0.00206 A3 0.08211 0.00235 -0.01118 0.00265 -0.00012 A4 0.00154 -0.02285 0.00138 -0.00059 -0.00272 A5 0.49292 -0.03422 0.02859 -0.01133 0.03231 A6 -0.00545 -0.00187 -0.00414 0.00122 0.00537 A7 -0.00308 -0.00016 0.00255 0.00152 -0.00057 A8 0.06038 -0.00107 -0.00912 -0.00877 -0.00452 A9 -0.00665 0.00013 0.00229 -0.00010 -0.00014 A10 0.00399 0.00073 -0.00412 0.00290 -0.00946 A11 0.00040 0.00021 0.00075 -0.00025 0.00009 A12 -0.02144 0.00083 -0.00062 0.00019 0.00199 A13 -0.00034 -0.00034 0.00006 0.00000 -0.00018 A14 -0.00029 -0.00028 -0.00020 0.00007 0.00015 D1 -0.00169 0.00228 0.01056 0.00514 -0.00187 D2 -0.00522 -0.00032 -0.01146 -0.00517 0.00051 D3 0.01769 0.00054 -0.00219 -0.00024 -0.01418 D4 -0.00544 -0.00288 -0.00010 0.00681 0.01738 D5 -0.00112 -0.00088 0.00054 0.00004 0.00097 D6 -0.00171 -0.00005 -0.00031 -0.00043 -0.00011 D7 0.05641 0.00128 0.00704 -0.00938 -0.01825 D8 -0.00110 -0.00001 0.00065 -0.00008 -0.00014 D9 0.00173 -0.00004 -0.00208 0.00064 -0.00816 D10 0.00148 0.00009 -0.00055 0.00012 -0.00091 D11 -0.02347 -0.00066 -0.00170 -0.00065 -0.00266 D12 -0.00112 -0.00015 -0.00003 0.00003 -0.00032 D13 0.00286 -0.00001 0.00018 0.00007 -0.00024 B6 B7 B8 B9 B10 B6 0.77903 B7 0.01277 0.38996 B8 0.00097 0.00026 0.20484 B9 -0.04377 -0.00001 -0.09712 0.25708 B10 0.00152 0.00041 -0.00071 0.00657 0.37748 B11 0.03613 -0.00034 -0.00770 0.04971 0.00477 B12 0.00006 -0.00006 0.00081 -0.00006 -0.00034 B13 -0.02626 -0.00005 0.00054 -0.00832 0.00170 B14 -0.00053 -0.00009 -0.00048 0.00109 -0.00005 B15 -0.00034 0.00019 0.00019 -0.00316 0.00058 A1 0.02248 -0.00202 0.00002 0.00060 0.00007 A2 0.02292 0.00467 -0.00026 -0.00257 0.00038 A3 -0.09258 -0.00130 0.00107 -0.01918 -0.00004 A4 0.03546 0.00506 0.00016 0.00855 -0.00015 A5 -0.16521 0.05113 -0.00200 0.00872 0.00088 A6 0.01240 0.00406 0.00000 -0.00085 -0.00053 A7 -0.00296 -0.00098 0.70587 -0.21585 0.02109 A8 -0.04264 0.00155 -0.69486 0.50864 -0.02716 A9 0.00743 0.00095 0.00307 0.02809 -0.00792 A10 0.00638 -0.00063 0.00273 0.33122 -0.00968 A11 0.00010 0.00004 0.00030 -0.00081 0.00414 A12 0.02361 0.00021 -0.00412 0.06936 -0.00387 A13 0.00071 0.00029 0.00008 0.00048 0.00054 A14 -0.00070 0.00017 0.00006 0.00229 0.00180 D1 0.00158 0.00008 0.00162 -0.01955 0.00008 D2 0.01000 -0.00045 -0.00143 0.01777 -0.00009 D3 -0.03251 -0.00202 0.00101 0.02765 0.00025 D4 0.03289 0.00382 0.00079 -0.05036 -0.00269 D5 0.00421 0.00496 -0.00036 -0.00145 0.00070 D6 0.00248 0.00054 -0.04436 0.01926 -0.03194 D7 -0.04247 -0.00034 0.04229 0.11810 0.03199 D8 0.00002 0.00006 0.00683 -0.01870 -0.00336 D9 0.01113 0.00086 -0.01009 -0.00793 -0.01677 D10 -0.00224 0.00004 0.00156 -0.00026 0.00059 D11 0.03350 0.00082 0.00043 0.12447 -0.00124 D12 0.01228 -0.00001 -0.00003 -0.00297 -0.00176 D13 -0.00896 0.00072 0.00045 0.02483 -0.00159 B11 B12 B13 B14 B15 B11 0.35665 B12 0.00508 0.39016 B13 0.03703 0.00730 0.67564 B14 -0.00045 0.00122 0.00530 0.39744 B15 0.00090 -0.00021 0.00458 0.00322 0.40302 A1 -0.00014 0.00029 -0.00258 -0.00029 -0.00008 A2 0.00006 -0.00006 -0.00151 -0.00003 -0.00012 A3 -0.00107 -0.00015 -0.00173 -0.00010 -0.00025 A4 0.00052 0.00033 -0.00266 -0.00028 0.00009 A5 -0.02454 -0.00094 0.01258 -0.00084 0.00111 A6 -0.00022 -0.00006 -0.00071 -0.00023 0.00022 A7 0.05886 0.00306 0.00534 0.00349 -0.00137 A8 -0.07087 -0.00455 0.02343 -0.00283 -0.00823 A9 -0.02972 -0.00245 0.00648 0.00016 -0.00158 A10 -0.01378 -0.00128 0.02344 -0.00231 -0.00602 A11 0.03603 -0.00215 -0.04142 0.00148 -0.00478 A12 0.07202 -0.02413 0.02897 0.00792 -0.01279 A13 0.00576 -0.00215 0.03896 0.00075 -0.02167 A14 -0.00241 0.00536 0.04019 -0.02249 0.00019 D1 0.00026 -0.00045 0.00339 -0.00017 -0.00032 D2 -0.00028 0.00048 0.00217 0.00005 0.00013 D3 0.00390 0.00079 -0.00834 0.00004 -0.00031 D4 0.00387 -0.00129 0.00105 0.00000 0.00078 D5 -0.00106 -0.00003 0.00097 -0.00003 0.00088 D6 0.05194 -0.00248 0.01454 0.00241 0.00064 D7 -0.08422 0.00344 0.00427 -0.00295 -0.00461 D8 0.03494 0.00424 -0.00178 -0.00072 0.00180 D9 0.00266 -0.00503 0.01926 0.00229 -0.00968 D10 0.00607 -0.00593 -0.00946 0.00137 -0.00239 D11 0.02258 0.00589 0.03825 -0.00072 -0.01467 D12 -0.01035 -0.00026 0.00019 0.00347 0.00191 D13 0.01250 -0.00082 -0.00735 -0.00347 -0.01228 A1 A2 A3 A4 A5 A1 0.26847 A2 0.00118 0.26837 A3 0.00615 0.06221 0.26375 A4 0.12081 0.00108 -0.00045 0.27234 A5 -0.16972 0.17633 -0.06723 0.13481 2.68576 A6 -0.00412 -0.01981 0.00698 0.01801 -0.26955 A7 -0.00016 0.00051 -0.00711 -0.00014 -0.00119 A8 0.01059 0.01385 0.05513 0.02418 -0.11469 A9 0.00039 -0.00388 0.00548 -0.00024 -0.01473 A10 0.00680 0.01007 -0.01546 0.02920 -0.18775 A11 0.00004 -0.00064 0.00072 0.00020 -0.00335 A12 0.00058 -0.00081 -0.00259 -0.00020 -0.04453 A13 0.00096 0.00005 -0.00015 -0.00015 0.00001 A14 -0.00090 -0.00002 0.00017 -0.00098 -0.00103 D1 0.00247 -0.06874 -0.00904 0.00229 -0.02304 D2 0.00104 0.06737 0.00788 0.00102 0.00579 D3 0.00173 -0.00135 -0.00179 -0.00914 -0.01012 D4 -0.00415 0.07583 -0.03108 0.00554 0.13222 D5 -0.00509 0.00080 0.00214 0.00121 0.04333 D6 0.00006 -0.00155 0.00245 0.00012 0.00212 D7 0.00271 -0.00276 0.06524 0.03115 -0.13062 D8 0.00001 0.00097 0.00023 -0.00018 -0.00079 D9 -0.00353 0.00436 -0.00332 0.00857 0.02401 D10 -0.00028 0.00035 -0.00052 0.00051 -0.00203 D11 0.00228 0.00064 -0.00084 0.00909 -0.04900 D12 0.00070 0.00033 -0.00044 0.00253 0.01090 D13 0.00016 -0.00057 -0.00112 -0.00016 0.00696 A6 A7 A8 A9 A10 A6 0.29645 A7 0.00102 4.37806 A8 -0.00208 -4.41477 5.72613 A9 -0.00161 -0.05958 0.03593 0.23977 A10 -0.00265 -0.09005 0.92359 0.03417 1.24405 A11 0.00026 -0.00888 0.00733 -0.01196 -0.01117 A12 -0.00284 0.05693 0.07785 0.00433 0.12518 A13 0.00021 0.00743 -0.00857 0.00039 -0.00347 A14 -0.00050 -0.00330 0.00573 0.00012 0.00056 D1 0.00196 -0.00775 0.03658 0.00433 -0.02430 D2 -0.00053 0.00707 -0.05883 -0.00466 0.00868 D3 -0.00023 -0.00372 0.11866 0.00183 0.13200 D4 -0.01380 -0.00199 -0.05255 -0.03183 -0.09078 D5 -0.02060 0.00047 -0.01426 0.00056 -0.00874 D6 -0.00143 -0.15053 0.16552 0.09599 -0.11204 D7 -0.00093 0.15265 0.27145 -0.07254 0.48773 D8 0.00028 -0.12317 0.13755 -0.00900 -0.05904 D9 0.00160 0.16436 -0.22524 0.06818 -0.06389 D10 -0.00012 -0.00881 0.01771 -0.00913 0.01131 D11 -0.00059 -0.01223 0.40846 -0.00736 0.41501 D12 0.00054 -0.00219 -0.02664 0.00210 -0.03932 D13 0.00050 -0.00372 0.11663 0.00436 0.10330 A11 A12 A13 A14 D1 A11 0.29501 A12 0.14512 0.44137 A13 0.00409 0.02582 0.26997 A14 -0.01948 -0.01689 0.11707 0.27186 D1 -0.00078 -0.00362 0.00036 0.00137 0.12299 D2 0.00040 -0.00018 0.00019 -0.00013 -0.09009 D3 -0.00048 -0.00077 0.00058 0.00002 -0.00821 D4 -0.00041 0.00676 -0.00116 -0.00077 -0.07229 D5 0.00027 -0.00285 0.00016 -0.00051 0.01758 D6 -0.00752 0.04135 0.00773 0.00130 0.00044 D7 0.00688 -0.03778 -0.00854 -0.00533 0.06218 D8 0.01714 -0.00095 0.00050 0.00131 0.00135 D9 -0.02527 0.02300 0.00513 -0.00412 0.00637 D10 0.02512 0.03024 -0.00177 0.00260 -0.00024 D11 -0.02210 0.09686 0.00208 0.00067 -0.00277 D12 0.00658 -0.02988 -0.01310 -0.01516 -0.00028 D13 0.00981 0.02777 0.01868 0.00940 -0.00066 D2 D3 D4 D5 D6 D2 0.08962 D3 0.00065 0.17126 D4 0.04593 -0.16791 0.44004 D5 -0.00206 0.04325 -0.06634 0.09570 D6 -0.00036 0.00060 -0.00061 0.00054 0.65770 D7 -0.06702 0.13806 -0.33248 -0.00737 -0.66297 D8 -0.00121 -0.00041 -0.00051 -0.00041 0.18937 D9 0.00187 0.05840 -0.06872 -0.00122 0.20517 D10 0.00035 -0.00064 0.00095 -0.00130 -0.00161 D11 -0.00274 0.06558 -0.05780 -0.00468 0.00129 D12 0.00046 0.00071 0.00019 -0.00040 -0.00553 D13 0.00127 0.00001 -0.00077 0.00032 -0.00082 D7 D8 D9 D10 D11 D7 1.25332 D8 -0.18736 0.24762 D9 -0.07027 -0.12961 0.37525 D10 0.00710 0.00328 -0.00335 0.10139 D11 0.23196 0.00734 0.12866 -0.08433 0.44990 D12 -0.00545 -0.00229 0.01413 -0.02828 0.01757 D13 0.05565 -0.00037 0.04928 -0.03610 0.15474 D12 D13 D12 0.10419 D13 -0.01441 0.12419 ANGLE THETA= 136.40841 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 120 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.60643 0.00004 0.00000 -0.00006 -0.00006 4.60636 B2 2.02893 0.00056 0.00000 0.00073 0.00073 2.02966 B3 2.04331 -0.00015 0.00000 -0.00021 -0.00021 2.04309 B4 2.04265 0.00023 0.00000 0.00030 0.00030 2.04295 B5 2.02393 -0.00047 0.00000 -0.00060 -0.00060 2.02332 B6 2.51248 -0.00002 0.00000 0.00003 0.00003 2.51251 B7 2.03201 0.00039 0.00000 0.00050 0.00050 2.03251 B8 4.35686 0.00060 0.00000 0.00082 0.00082 4.35768 B9 3.30412 0.00009 0.00000 0.00021 0.00021 3.30433 B10 2.04369 -0.00036 0.00000 -0.00048 -0.00048 2.04321 B11 2.77991 -0.00017 0.00000 -0.00017 -0.00017 2.77974 B12 2.03185 0.00047 0.00000 0.00061 0.00061 2.03246 B13 2.51249 0.00000 0.00000 0.00002 0.00002 2.51251 B14 2.02889 0.00058 0.00000 0.00075 0.00075 2.02965 B15 2.02378 -0.00039 0.00000 -0.00050 -0.00050 2.02328 A1 2.64863 -0.00001 0.00000 -0.00003 -0.00003 2.64860 A2 1.60841 -0.00001 0.00000 0.00002 0.00002 1.60843 A3 2.46801 0.00004 0.00000 0.00009 0.00009 2.46810 A4 1.61720 0.00005 0.00000 0.00007 0.00007 1.61728 A5 0.54414 -0.00015 0.00000 -0.00003 -0.00003 0.54410 A6 2.08579 0.00002 0.00000 0.00002 0.00002 2.08582 A7 2.31764 0.00070 0.00000 0.00018 0.00018 2.31782 A8 1.85336 -0.00013 0.00000 -0.00006 -0.00006 1.85330 A9 1.84231 -0.00005 0.00000 -0.00009 -0.00009 1.84222 A10 1.85330 0.00019 0.00000 -0.00003 -0.00003 1.85327 A11 2.04413 -0.00001 0.00000 0.00001 0.00001 2.04414 A12 2.11053 0.00005 0.00000 0.00000 0.00000 2.11054 A13 2.12655 -0.00003 0.00000 -0.00005 -0.00005 2.12649 A14 2.12664 -0.00001 0.00000 0.00001 0.00001 2.12665 D1 2.86208 -0.00011 0.00000 -0.00043 -0.00043 2.86165 D2 0.65201 -0.00016 0.00000 -0.00073 -0.00073 0.65128 D3 -0.33682 0.00010 0.00000 0.00022 0.00022 -0.33660 D4 2.46766 0.00010 0.00000 0.00018 0.00018 2.46785 D5 2.82297 0.00007 0.00000 0.00013 0.00013 2.82310 D6 1.23578 0.00001 0.00000 0.00007 0.00007 1.23585 D7 1.26835 0.00015 0.00000 0.00007 0.00007 1.26842 D8 1.15140 0.00003 0.00000 0.00003 0.00003 1.15143 D9 -0.95642 -0.00011 0.00000 -0.00005 -0.00005 -0.95647 D10 -1.56199 -0.00001 0.00000 -0.00004 -0.00004 -1.56203 D11 1.26834 0.00020 0.00000 0.00009 0.00009 1.26843 D12 -2.92597 -0.00020 0.00000 -0.00032 -0.00032 -2.92629 D13 0.39946 0.00005 0.00000 0.00005 0.00005 0.39951 Item Value Threshold Pt 18 Converged? Maximum Force 0.000700 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.000820 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in energy=-8.587617D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.437581( 1) 3 3 H 2 1.074049( 2) 1 151.753( 16) 4 4 H 1 1.081158( 3) 2 92.156( 17) 3 163.961( 30) 0 5 5 H 1 1.081084( 4) 2 141.412( 18) 3 37.315( 31) 0 6 6 H 2 1.070696( 5) 1 92.663( 19) 4 -19.286( 32) 0 7 7 C 2 1.329562( 6) 1 31.175( 20) 4 141.397( 33) 0 8 8 H 7 1.075559( 7) 2 119.508( 21) 1 161.752( 34) 0 9 9 H 1 2.305985( 8) 7 132.801( 22) 2 70.809( 35) 0 10 10 C 1 1.748574( 9) 7 106.186( 23) 2 72.675( 36) 0 11 11 H 10 1.081219( 10) 1 105.552( 24) 7 65.972( 37) 0 12 12 C 10 1.470977( 11) 1 106.185( 25) 7 -54.802( 38) 0 13 13 H 12 1.075532( 12) 10 117.120( 26) 1 -89.498( 39) 0 14 14 C 12 1.329565( 13) 10 120.925( 27) 1 72.676( 40) 0 15 15 H 14 1.074042( 14) 12 121.839( 28) 10 -167.664( 41) 0 16 16 H 14 1.070673( 15) 12 121.848( 29) 10 22.890( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.437581 3 1 0 0.508312 0.000000 3.383731 4 1 0 -1.038335 -0.298510 -0.040677 5 1 0 0.536273 -0.408759 -0.845026 6 1 0 -1.067823 0.060564 2.487330 7 6 0 0.635568 -0.264086 1.300019 8 1 0 1.703651 -0.390485 1.306928 9 1 0 -0.517764 1.945502 -1.124504 10 6 0 -0.003617 1.737459 -0.196811 11 1 0 1.036285 2.022172 -0.277926 12 6 0 -0.669900 2.283758 0.995413 13 1 0 -1.737454 2.405581 0.947909 14 6 0 -0.062861 2.282424 2.178310 15 1 0 -0.593898 2.492630 3.087914 16 1 0 1.003252 2.237403 2.266161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437581 0.000000 3 H 3.421698 1.074049 0.000000 4 H 1.081158 2.703518 3.769323 0.000000 5 H 1.081084 3.351146 4.248559 1.771588 0.000000 6 H 2.707531 1.070696 1.814223 2.553550 3.728000 7 C 1.470965 1.329562 2.104231 2.144902 2.152210 8 H 2.182422 2.081654 2.427843 3.056630 2.448267 9 H 2.305985 4.091639 5.016173 2.545833 2.594542 10 C 1.748574 3.155756 4.012619 2.289146 2.306061 11 H 2.289172 3.540769 4.216120 3.121842 2.545789 12 C 2.579760 2.782834 3.508247 2.806658 3.477315 13 H 3.115140 3.320345 4.094327 2.962799 4.037941 14 C 3.155701 2.297963 2.643622 3.540717 4.091698 15 H 4.012622 2.643644 2.741456 4.216167 5.016310 16 H 3.338858 2.458022 2.549490 3.990042 4.110928 6 7 8 9 10 6 H 0.000000 7 C 2.101581 0.000000 8 H 3.045958 1.075559 0.000000 9 H 4.111071 3.477178 4.037745 0.000000 10 C 3.339030 2.579775 3.115147 1.080854 0.000000 11 H 3.990215 2.806681 2.962778 1.771338 1.081219 12 C 2.706797 2.878982 3.589200 2.152118 1.470977 13 H 2.883978 3.589197 4.448380 2.448308 2.182421 14 C 2.458069 2.782788 3.320288 3.350976 2.437560 15 H 2.549559 3.508224 4.094264 4.248484 3.421715 16 H 3.012789 2.706671 2.883831 3.727640 2.707389 11 12 13 14 15 11 H 0.000000 12 C 2.144968 0.000000 13 H 3.056682 1.075532 0.000000 14 C 2.703507 1.329565 2.081662 0.000000 15 H 3.769312 2.104273 2.427946 1.074042 0.000000 16 H 2.553389 2.101520 3.045906 1.070673 1.814196 16 16 H 0.000000 Interatomic angles: C1-C2-H3=151.7534 C2-C1-H4= 92.1562 C2-C1-H5=141.4116 H4-C1-H5=110.0354 C1-C2-H6= 92.6631 H3-C2-H6=115.5353 C1-C2-C7= 31.1749 H3-C2-C7=121.8348 H6-C2-C7=121.8525 C2-C7-H8=119.5085 C2-C1-H9=119.186 H4-C1-H9= 89.9402 H5-C1-H9= 92.8205 C2-C1-C10= 96.4626 H4-C1-C10=105.5528 H5-C1-C10=106.7829 H9-C1-C10= 26.6627 C1-C10-H11=105.5516 C1-C10-C12=106.1847 H11-C10-C12=113.4941 C10-C12-H13=117.1203 C10-C12-C14=120.9248 H13-C12-C14=119.5111 C12-C14-H15=121.8392 C12-C14-H16=121.848 H15-C14-H16=115.5351 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841619 1.225505 0.236082 2 6 0 -1.113994 -1.196373 0.282136 3 1 0 -1.357962 -2.130181 -0.189100 4 1 0 -0.839992 1.286788 1.315501 5 1 0 -1.283736 2.117727 -0.184885 6 1 0 -0.771251 -1.265747 1.294116 7 6 0 -1.412150 -0.028578 -0.279193 8 1 0 -1.824220 -0.008076 -1.272473 9 1 0 1.284353 2.117226 0.184663 10 6 0 0.842014 1.225265 -0.236034 11 1 0 0.840383 1.286563 -1.315513 12 6 0 1.412154 -0.029011 0.279238 13 1 0 1.824242 -0.008657 1.272484 14 6 0 1.113606 -1.196678 -0.282161 15 1 0 1.357307 -2.130630 0.188913 16 1 0 0.770808 -1.265788 -1.294117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5720476 3.9983797 2.4509233 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5762876342 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.646599305 A.U. after 13 cycles Convg = 0.2787D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 25 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.90D-15 Conv= 1.00D-12. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 56.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002226651 0.028792199 -0.005897203 2 6 0.002463449 -0.032679064 0.003569885 3 1 0.000173268 -0.002824421 0.000465034 4 1 0.000251396 0.000629886 -0.000103435 5 1 -0.000333395 0.000854860 -0.000016512 6 1 0.000501705 0.000339163 -0.000078902 7 6 0.001448408 0.001358466 0.002638925 8 1 0.000121916 -0.000683310 -0.000077943 9 1 0.000233044 -0.000815286 0.000049765 10 6 0.002417285 -0.029386946 0.000878983 11 1 -0.000286245 -0.000650805 0.000054481 12 6 -0.001491100 -0.000736995 0.002837845 13 1 -0.000136927 0.000651457 -0.000231657 14 6 -0.002468168 0.032645410 -0.003900417 15 1 -0.000184418 0.002853088 -0.000181911 16 1 -0.000483567 -0.000347701 -0.000006938 ------------------------------------------------------------------- Cartesian Forces: Max 0.032679064 RMS 0.009077340 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.019616( 1) 3 H 2 0.000492( 2) 1 0.000137( 16) 4 H 1 -0.000411( 3) 2 0.000243( 17) 3 -0.002104( 30) 0 5 H 1 -0.000476( 4) 2 0.001272( 18) 3 -0.000609( 31) 0 6 H 2 -0.000485( 5) 1 -0.000114( 19) 4 -0.000742( 32) 0 7 C 2 -0.025589( 6) 1 -0.030417( 20) 4 0.003940( 33) 0 8 H 7 0.000201( 7) 2 0.000378( 21) 1 0.001137( 34) 0 9 H 1 -0.000764( 8) 7 0.001356( 22) 2 0.000642( 35) 0 10 C 1 0.005063( 9) 7 0.147471( 23) 2 0.064850( 36) 0 11 H 10 -0.000451( 10) 1 -0.001127( 24) 7 0.000064( 37) 0 12 C 10 0.013979( 11) 1 0.147294( 25) 7 -0.015081( 38) 0 13 H 12 0.000220( 12) 10 0.000036( 26) 1 -0.001211( 39) 0 14 C 12 -0.005105( 13) 10 0.042085( 27) 1 0.066555( 40) 0 15 H 14 0.000496( 14) 12 -0.001219( 28) 10 -0.004754( 41) 0 16 H 14 -0.000467( 15) 12 0.000048( 29) 10 -0.000633( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.147470972 RMS 0.036626932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 18 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.32065 B2 0.00113 0.39649 B3 0.00080 -0.00005 0.37819 B4 0.00704 0.00022 0.00352 0.37933 B5 -0.00078 0.00322 0.00058 -0.00011 0.40361 B6 -0.18066 0.00275 0.00551 -0.00781 0.00701 B7 0.00009 0.00122 -0.00034 0.00111 -0.00021 B8 -0.00003 0.00005 0.00049 0.00070 0.00009 B9 0.04095 0.00027 0.00328 0.00250 -0.00299 B10 -0.00067 0.00000 -0.00065 0.00077 -0.00002 B11 -0.02879 -0.00002 -0.00044 -0.00058 0.00175 B12 -0.00026 -0.00009 0.00041 0.00001 0.00018 B13 0.01419 -0.00037 0.00078 -0.00014 0.00116 B14 0.00007 0.00040 0.00000 0.00001 0.00059 B15 0.00187 0.00059 -0.00002 -0.00003 -0.00025 A1 0.01347 -0.00023 0.00101 0.00122 -0.02158 A2 0.01005 -0.00076 -0.00241 -0.01816 0.00206 A3 0.08210 0.00235 -0.01118 0.00265 -0.00012 A4 0.00154 -0.02286 0.00138 -0.00059 -0.00270 A5 0.49314 -0.03423 0.02859 -0.01133 0.03230 A6 -0.00545 -0.00187 -0.00414 0.00122 0.00536 A7 -0.00308 -0.00016 0.00255 0.00152 -0.00057 A8 0.06032 -0.00107 -0.00912 -0.00877 -0.00451 A9 -0.00666 0.00013 0.00229 -0.00010 -0.00014 A10 0.00389 0.00073 -0.00412 0.00289 -0.00946 A11 0.00040 0.00021 0.00074 -0.00025 0.00009 A12 -0.02146 0.00083 -0.00062 0.00019 0.00199 A13 -0.00034 -0.00034 0.00006 0.00000 -0.00018 A14 -0.00029 -0.00028 -0.00020 0.00007 0.00015 D1 -0.00169 0.00228 0.01055 0.00514 -0.00187 D2 -0.00522 -0.00032 -0.01145 -0.00517 0.00051 D3 0.01768 0.00053 -0.00219 -0.00024 -0.01417 D4 -0.00544 -0.00288 -0.00009 0.00681 0.01737 D5 -0.00112 -0.00088 0.00054 0.00004 0.00097 D6 -0.00171 -0.00005 -0.00031 -0.00042 -0.00011 D7 0.05635 0.00128 0.00703 -0.00938 -0.01825 D8 -0.00110 -0.00001 0.00065 -0.00008 -0.00014 D9 0.00171 -0.00003 -0.00208 0.00064 -0.00816 D10 0.00147 0.00009 -0.00055 0.00012 -0.00091 D11 -0.02352 -0.00065 -0.00171 -0.00065 -0.00266 D12 -0.00112 -0.00015 -0.00003 0.00003 -0.00032 D13 0.00287 -0.00001 0.00018 0.00007 -0.00024 B6 B7 B8 B9 B10 B6 0.77896 B7 0.01278 0.38934 B8 0.00097 0.00026 0.20424 B9 -0.04376 -0.00001 -0.09691 0.25704 B10 0.00152 0.00041 -0.00070 0.00656 0.37805 B11 0.03615 -0.00034 -0.00768 0.04970 0.00477 B12 0.00006 -0.00006 0.00081 -0.00006 -0.00034 B13 -0.02628 -0.00005 0.00054 -0.00832 0.00170 B14 -0.00052 -0.00009 -0.00048 0.00109 -0.00005 B15 -0.00034 0.00018 0.00019 -0.00316 0.00058 A1 0.02249 -0.00202 0.00002 0.00060 0.00007 A2 0.02292 0.00468 -0.00026 -0.00257 0.00038 A3 -0.09258 -0.00130 0.00107 -0.01917 -0.00004 A4 0.03548 0.00506 0.00016 0.00854 -0.00015 A5 -0.16534 0.05116 -0.00200 0.00876 0.00088 A6 0.01239 0.00405 0.00000 -0.00085 -0.00052 A7 -0.00296 -0.00098 0.70276 -0.21380 0.02108 A8 -0.04253 0.00155 -0.69176 0.50649 -0.02714 A9 0.00744 0.00095 0.00305 0.02812 -0.00791 A10 0.00652 -0.00063 0.00270 0.33113 -0.00969 A11 0.00010 0.00004 0.00030 -0.00081 0.00414 A12 0.02363 0.00021 -0.00410 0.06932 -0.00387 A13 0.00071 0.00029 0.00008 0.00047 0.00054 A14 -0.00070 0.00017 0.00006 0.00228 0.00180 D1 0.00157 0.00008 0.00162 -0.01954 0.00008 D2 0.01001 -0.00045 -0.00143 0.01776 -0.00009 D3 -0.03251 -0.00202 0.00101 0.02763 0.00025 D4 0.03289 0.00382 0.00079 -0.05035 -0.00269 D5 0.00421 0.00496 -0.00036 -0.00144 0.00070 D6 0.00248 0.00054 -0.04417 0.01914 -0.03188 D7 -0.04236 -0.00034 0.04211 0.11816 0.03193 D8 0.00002 0.00006 0.00680 -0.01868 -0.00334 D9 0.01117 0.00086 -0.01006 -0.00798 -0.01677 D10 -0.00224 0.00004 0.00156 -0.00026 0.00059 D11 0.03358 0.00082 0.00043 0.12441 -0.00124 D12 0.01228 -0.00001 -0.00003 -0.00296 -0.00176 D13 -0.00896 0.00072 0.00045 0.02481 -0.00159 B11 B12 B13 B14 B15 B11 0.35678 B12 0.00508 0.38940 B13 0.03704 0.00731 0.67559 B14 -0.00045 0.00122 0.00531 0.39651 B15 0.00090 -0.00021 0.00457 0.00322 0.40366 A1 -0.00014 0.00029 -0.00258 -0.00029 -0.00008 A2 0.00006 -0.00006 -0.00151 -0.00003 -0.00012 A3 -0.00106 -0.00015 -0.00173 -0.00010 -0.00025 A4 0.00052 0.00033 -0.00266 -0.00028 0.00009 A5 -0.02456 -0.00094 0.01258 -0.00084 0.00111 A6 -0.00022 -0.00006 -0.00071 -0.00023 0.00022 A7 0.05884 0.00307 0.00533 0.00349 -0.00137 A8 -0.07091 -0.00455 0.02348 -0.00283 -0.00823 A9 -0.02973 -0.00245 0.00649 0.00016 -0.00158 A10 -0.01382 -0.00128 0.02350 -0.00231 -0.00601 A11 0.03603 -0.00214 -0.04141 0.00148 -0.00478 A12 0.07201 -0.02413 0.02898 0.00791 -0.01278 A13 0.00575 -0.00215 0.03896 0.00075 -0.02165 A14 -0.00241 0.00536 0.04020 -0.02250 0.00021 D1 0.00026 -0.00045 0.00339 -0.00017 -0.00032 D2 -0.00028 0.00048 0.00217 0.00005 0.00013 D3 0.00390 0.00079 -0.00834 0.00004 -0.00031 D4 0.00387 -0.00129 0.00105 -0.00001 0.00078 D5 -0.00106 -0.00003 0.00097 -0.00003 0.00088 D6 0.05189 -0.00248 0.01453 0.00241 0.00064 D7 -0.08420 0.00344 0.00431 -0.00295 -0.00460 D8 0.03495 0.00424 -0.00177 -0.00072 0.00180 D9 0.00264 -0.00504 0.01926 0.00229 -0.00967 D10 0.00607 -0.00593 -0.00946 0.00137 -0.00239 D11 0.02255 0.00589 0.03829 -0.00072 -0.01467 D12 -0.01035 -0.00026 0.00020 0.00348 0.00191 D13 0.01250 -0.00082 -0.00735 -0.00347 -0.01227 A1 A2 A3 A4 A5 A1 0.26849 A2 0.00117 0.26838 A3 0.00615 0.06223 0.26374 A4 0.12082 0.00108 -0.00045 0.27233 A5 -0.16973 0.17634 -0.06722 0.13482 2.68647 A6 -0.00411 -0.01981 0.00697 0.01801 -0.26958 A7 -0.00016 0.00051 -0.00710 -0.00013 -0.00119 A8 0.01056 0.01385 0.05511 0.02416 -0.11465 A9 0.00039 -0.00388 0.00548 -0.00024 -0.01474 A10 0.00678 0.01008 -0.01545 0.02917 -0.18769 A11 0.00004 -0.00064 0.00072 0.00020 -0.00335 A12 0.00058 -0.00081 -0.00258 -0.00020 -0.04454 A13 0.00096 0.00005 -0.00015 -0.00015 0.00001 A14 -0.00090 -0.00002 0.00017 -0.00098 -0.00103 D1 0.00247 -0.06872 -0.00906 0.00225 -0.02301 D2 0.00104 0.06735 0.00790 0.00102 0.00579 D3 0.00175 -0.00134 -0.00179 -0.00912 -0.01010 D4 -0.00417 0.07581 -0.03107 0.00557 0.13218 D5 -0.00507 0.00080 0.00214 0.00121 0.04330 D6 0.00006 -0.00156 0.00245 0.00012 0.00211 D7 0.00271 -0.00276 0.06522 0.03112 -0.13051 D8 0.00001 0.00097 0.00023 -0.00018 -0.00079 D9 -0.00351 0.00436 -0.00332 0.00856 0.02408 D10 -0.00028 0.00035 -0.00052 0.00051 -0.00203 D11 0.00227 0.00064 -0.00084 0.00908 -0.04895 D12 0.00070 0.00033 -0.00044 0.00253 0.01089 D13 0.00016 -0.00057 -0.00112 -0.00016 0.00697 A6 A7 A8 A9 A10 A6 0.29645 A7 0.00102 4.36398 A8 -0.00207 -4.40064 5.71134 A9 -0.00161 -0.05956 0.03590 0.23975 A10 -0.00265 -0.08999 0.92290 0.03417 1.24333 A11 0.00026 -0.00887 0.00732 -0.01196 -0.01117 A12 -0.00284 0.05692 0.07769 0.00432 0.12507 A13 0.00021 0.00743 -0.00857 0.00039 -0.00348 A14 -0.00050 -0.00330 0.00571 0.00012 0.00055 D1 0.00196 -0.00774 0.03660 0.00433 -0.02428 D2 -0.00053 0.00707 -0.05883 -0.00466 0.00867 D3 -0.00023 -0.00372 0.11861 0.00183 0.13193 D4 -0.01380 -0.00199 -0.05250 -0.03183 -0.09073 D5 -0.02059 0.00047 -0.01425 0.00056 -0.00873 D6 -0.00143 -0.14962 0.16468 0.09589 -0.11194 D7 -0.00093 0.15173 0.27194 -0.07245 0.48727 D8 0.00028 -0.12319 0.13758 -0.00902 -0.05903 D9 0.00160 0.16433 -0.22528 0.06818 -0.06394 D10 -0.00012 -0.00881 0.01769 -0.00913 0.01130 D11 -0.00059 -0.01222 0.40811 -0.00736 0.41466 D12 0.00054 -0.00219 -0.02662 0.00210 -0.03929 D13 0.00050 -0.00372 0.11657 0.00436 0.10325 A11 A12 A13 A14 D1 A11 0.29500 A12 0.14511 0.44134 A13 0.00408 0.02581 0.26995 A14 -0.01948 -0.01689 0.11705 0.27185 D1 -0.00077 -0.00362 0.00036 0.00136 0.12296 D2 0.00040 -0.00018 0.00019 -0.00013 -0.09006 D3 -0.00048 -0.00077 0.00058 0.00001 -0.00821 D4 -0.00041 0.00676 -0.00116 -0.00077 -0.07229 D5 0.00027 -0.00285 0.00016 -0.00051 0.01758 D6 -0.00750 0.04131 0.00772 0.00130 0.00045 D7 0.00686 -0.03784 -0.00853 -0.00534 0.06219 D8 0.01713 -0.00095 0.00050 0.00131 0.00135 D9 -0.02525 0.02293 0.00513 -0.00413 0.00637 D10 0.02512 0.03022 -0.00178 0.00261 -0.00024 D11 -0.02209 0.09672 0.00209 0.00064 -0.00276 D12 0.00658 -0.02986 -0.01311 -0.01518 -0.00028 D13 0.00981 0.02775 0.01870 0.00941 -0.00066 D2 D3 D4 D5 D6 D2 0.08960 D3 0.00065 0.17122 D4 0.04594 -0.16787 0.44001 D5 -0.00207 0.04325 -0.06635 0.09570 D6 -0.00036 0.00060 -0.00061 0.00054 0.65925 D7 -0.06702 0.13798 -0.33241 -0.00737 -0.66451 D8 -0.00121 -0.00041 -0.00051 -0.00041 0.18923 D9 0.00187 0.05838 -0.06869 -0.00122 0.20504 D10 0.00035 -0.00064 0.00095 -0.00130 -0.00160 D11 -0.00274 0.06557 -0.05779 -0.00468 0.00129 D12 0.00046 0.00071 0.00019 -0.00040 -0.00553 D13 0.00127 0.00002 -0.00078 0.00032 -0.00081 D7 D8 D9 D10 D11 D7 1.25465 D8 -0.18722 0.24761 D9 -0.07015 -0.12961 0.37537 D10 0.00709 0.00328 -0.00334 0.10138 D11 0.23181 0.00734 0.12865 -0.08431 0.44969 D12 -0.00544 -0.00229 0.01412 -0.02828 0.01757 D13 0.05564 -0.00037 0.04926 -0.03610 0.15467 D12 D13 D12 0.10418 D13 -0.01441 0.12416 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 135.33139 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.60636 0.00000 0.00000 0.00000 0.00000 4.60636 B2 2.02966 0.00000 0.00000 0.00000 0.00000 2.02966 B3 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 B4 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 B5 2.02332 0.00000 0.00000 0.00000 0.00000 2.02332 B6 2.51251 0.00000 0.00000 0.00000 0.00000 2.51251 B7 2.03251 0.00000 0.00000 0.00000 0.00000 2.03251 B8 4.35768 0.00000 0.00000 0.00000 0.00000 4.35768 B9 3.30433 0.00000 0.00000 0.00000 0.00000 3.30432 B10 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 B11 2.77974 0.00000 0.00000 0.00000 0.00000 2.77974 B12 2.03246 0.00000 0.00000 0.00000 0.00000 2.03246 B13 2.51251 0.00000 0.00000 0.00000 0.00000 2.51251 B14 2.02965 0.00000 0.00000 0.00000 0.00000 2.02964 B15 2.02328 0.00000 0.00000 0.00000 0.00000 2.02328 A1 2.64860 0.00000 0.00000 0.00000 0.00000 2.64860 A2 1.60843 0.00000 0.00000 0.00000 0.00000 1.60843 A3 2.46810 0.00000 0.00000 0.00000 0.00000 2.46810 A4 1.61728 0.00000 0.00000 0.00000 0.00000 1.61728 A5 0.54410 0.00000 0.00000 0.00000 0.00000 0.54410 A6 2.08582 0.00000 0.00000 0.00000 0.00000 2.08582 A7 2.31782 0.00000 0.00000 0.00000 0.00000 2.31782 A8 1.85330 0.00000 0.00000 0.00000 0.00000 1.85330 A9 1.84222 0.00000 0.00000 0.00000 0.00000 1.84222 A10 1.85327 0.00000 0.00000 0.00000 0.00000 1.85327 A11 2.04414 0.00000 0.00000 0.00000 0.00000 2.04413 A12 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A13 2.12649 0.00000 0.00000 0.00000 0.00000 2.12650 A14 2.12665 0.00000 0.00000 0.00000 0.00000 2.12665 D1 2.86165 0.00000 0.00000 0.00000 0.00000 2.86166 D2 0.65128 0.00000 0.00000 0.00000 0.00001 0.65128 D3 -0.33660 0.00000 0.00000 0.00000 0.00000 -0.33660 D4 2.46785 0.00000 0.00000 0.00000 0.00000 2.46785 D5 2.82310 0.00000 0.00000 0.00000 0.00000 2.82310 D6 1.23585 0.00000 0.00000 0.00000 0.00000 1.23585 D7 1.26842 0.00000 0.00000 0.00000 0.00000 1.26842 D8 1.15143 0.00000 0.00000 0.00000 0.00000 1.15143 D9 -0.95647 0.00000 0.00000 0.00000 0.00000 -0.95647 D10 -1.56203 0.00000 0.00000 0.00000 0.00000 -1.56203 D11 1.26843 0.00000 0.00000 0.00000 0.00000 1.26843 D12 -2.92629 0.00000 0.00000 0.00000 0.00000 -2.92629 D13 0.39951 0.00000 0.00000 0.00000 0.00000 0.39951 Item Value Threshold Pt 18 Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in energy=-4.543422D-12 Optimization completed. -- Optimized point # 18 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4376 -DE/DX = 0.0196 ! ! B2 1.074 -DE/DX = 0.0005 ! ! B3 1.0812 -DE/DX = -0.0004 ! ! B4 1.0811 -DE/DX = -0.0005 ! ! B5 1.0707 -DE/DX = -0.0005 ! ! B6 1.3296 -DE/DX = -0.0256 ! ! B7 1.0756 -DE/DX = 0.0002 ! ! B8 2.306 -DE/DX = -0.0008 ! ! B9 1.7486 -DE/DX = 0.0051 ! ! B10 1.0812 -DE/DX = -0.0005 ! ! B11 1.471 -DE/DX = 0.014 ! ! B12 1.0755 -DE/DX = 0.0002 ! ! B13 1.3296 -DE/DX = -0.0051 ! ! B14 1.074 -DE/DX = 0.0005 ! ! B15 1.0707 -DE/DX = -0.0005 ! ! A1 151.7536 -DE/DX = 0.0001 ! ! A2 92.1561 -DE/DX = 0.0002 ! ! A3 141.4116 -DE/DX = 0.0013 ! ! A4 92.6631 -DE/DX = -0.0001 ! ! A5 31.1748 -DE/DX = -0.0304 ! ! A6 119.5084 -DE/DX = 0.0004 ! ! A7 132.8012 -DE/DX = 0.0014 ! ! A8 106.1862 -DE/DX = 0.1475 ! ! A9 105.5516 -DE/DX = -0.0011 ! ! A10 106.1848 -DE/DX = 0.1473 ! ! A11 117.1203 -DE/DX = 0.0 ! ! A12 120.9249 -DE/DX = 0.0421 ! ! A13 121.8393 -DE/DX = -0.0012 ! ! A14 121.8479 -DE/DX = 0.0 ! ! D1 163.9608 -DE/DX = -0.0021 ! ! D2 37.3158 -DE/DX = -0.0006 ! ! D3 -19.2857 -DE/DX = -0.0007 ! ! D4 141.3971 -DE/DX = 0.0039 ! ! D5 161.7517 -DE/DX = 0.0011 ! ! D6 70.809 -DE/DX = 0.0006 ! ! D7 72.6752 -DE/DX = 0.0649 ! ! D8 65.9723 -DE/DX = 0.0001 ! ! D9 -54.8015 -DE/DX = -0.0151 ! ! D10 -89.4978 -DE/DX = -0.0012 ! ! D11 72.6756 -DE/DX = 0.0666 ! ! D12 -167.6641 -DE/DX = -0.0048 ! ! D13 22.8901 -DE/DX = -0.0006 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.16139 NET REACTION COORDINATE UP TO THIS POINT = 1.79528 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.439818( 1) 3 3 H 2 1.074413( 2) 1 151.796( 16) 4 4 H 1 1.081322( 3) 2 92.028( 17) 3 164.284( 30) 0 5 5 H 1 1.081489( 4) 2 141.043( 18) 3 38.565( 31) 0 6 6 H 2 1.070310( 5) 1 92.562( 19) 4 -20.055( 32) 0 7 7 C 2 1.328037( 6) 1 31.203( 20) 4 141.216( 33) 0 8 8 H 7 1.075818( 7) 2 119.551( 21) 1 162.003( 34) 0 9 9 H 1 2.297298( 8) 7 133.116( 22) 2 71.063( 35) 0 10 10 C 1 1.734731( 9) 7 106.402( 23) 2 72.946( 36) 0 11 11 H 10 1.081247( 10) 1 105.866( 24) 7 65.931( 37) 0 12 12 C 10 1.474284( 11) 1 106.403( 25) 7 -54.836( 38) 0 13 13 H 12 1.075852( 12) 10 117.100( 26) 1 -89.482( 39) 0 14 14 C 12 1.328035( 13) 10 120.974( 27) 1 72.947( 40) 0 15 15 H 14 1.074418( 14) 12 121.908( 28) 10 -167.405( 41) 0 16 16 H 14 1.070339( 15) 12 121.894( 29) 10 22.196( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.439818 3 1 0 0.507781 0.000000 3.386666 4 1 0 -1.040245 -0.292714 -0.038267 5 1 0 0.531675 -0.423900 -0.840981 6 1 0 -1.066176 0.080899 2.487656 7 6 0 0.633006 -0.269582 1.303899 8 1 0 1.699654 -0.409554 1.311200 9 1 0 -0.495482 1.935077 -1.134704 10 6 0 0.015916 1.722446 -0.205472 11 1 0 1.057489 2.000698 -0.287902 12 6 0 -0.645804 2.289700 0.983588 13 1 0 -1.711991 2.424602 0.933546 14 6 0 -0.039411 2.296815 2.165076 15 1 0 -0.568434 2.518400 3.073595 16 1 0 1.025216 2.232297 2.254700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.439818 0.000000 3 H 3.424522 1.074413 0.000000 4 H 1.081322 2.703460 3.769912 0.000000 5 H 1.081489 3.350524 4.248913 1.769885 0.000000 6 H 2.707712 1.070310 1.814416 2.553536 3.726630 7 C 1.474287 1.328037 2.103871 2.145160 2.152810 8 H 2.185362 2.080946 2.428138 3.056430 2.448727 9 H 2.297298 4.094781 5.019347 2.542045 2.589613 10 C 1.734731 3.156681 4.014002 2.281294 2.297102 11 H 2.281220 3.544226 4.219884 3.118100 2.541861 12 C 2.574341 2.789336 3.514011 2.805108 3.475504 13 H 3.111449 3.328432 4.101693 2.963017 4.036947 14 C 3.156654 2.313524 2.658395 3.544298 4.094485 15 H 4.014031 2.658408 2.756555 4.220030 5.019091 16 H 3.334350 2.463430 2.555824 3.987419 4.108796 6 7 8 9 10 6 H 0.000000 7 C 2.100317 0.000000 8 H 3.045391 1.075818 0.000000 9 H 4.109155 3.475743 4.037123 0.000000 10 C 3.334447 2.574330 3.111381 1.081763 0.000000 11 H 3.987393 2.805029 2.962907 1.770056 1.081247 12 C 2.705131 2.878867 3.590887 2.153024 1.474284 13 H 2.885356 3.590932 4.451335 2.448915 2.185417 14 C 2.463450 2.789294 3.328345 3.350731 2.439766 15 H 2.555873 3.513990 4.101607 4.249161 3.424513 16 H 3.009435 2.705041 2.885209 3.726784 2.707597 11 12 13 14 15 11 H 0.000000 12 C 2.145091 0.000000 13 H 3.056411 1.075852 0.000000 14 C 2.703326 1.328035 2.080990 0.000000 15 H 3.769789 2.103906 2.428236 1.074418 0.000000 16 H 2.553332 2.100316 3.045444 1.070339 1.814433 16 16 H 0.000000 Interatomic angles: C1-C2-H3=151.796 C2-C1-H4= 92.0281 C2-C1-H5=141.0426 H4-C1-H5=109.8352 C1-C2-H6= 92.5617 H3-C2-H6=115.5564 C1-C2-C7= 31.203 H3-C2-C7=121.9051 H6-C2-C7=121.896 C2-C7-H8=119.5505 C2-C1-H9=119.5992 H4-C1-H9= 90.1748 H5-C1-H9= 92.9866 C2-C1-C10= 96.8024 H4-C1-C10=105.8678 H5-C1-C10=107.0118 H9-C1-C10= 26.7617 C1-C10-H11=105.8661 C1-C10-C12=106.403 H11-C10-C12=113.2561 C10-C12-H13=117.0997 C10-C12-C14=120.9741 H13-C12-C14=119.5522 C12-C14-H15=121.9083 C12-C14-H16=121.8936 H15-C14-H16=115.5552 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834694 1.226176 0.234738 2 6 0 -1.121714 -1.196205 0.283791 3 1 0 -1.366032 -2.130458 -0.187211 4 1 0 -0.838267 1.287003 1.314341 5 1 0 -1.281013 2.117603 -0.184516 6 1 0 -0.770734 -1.265546 1.292536 7 6 0 -1.412038 -0.029115 -0.279501 8 1 0 -1.826216 -0.007496 -1.272161 9 1 0 1.282170 2.117210 0.184521 10 6 0 0.835292 1.225748 -0.234772 11 1 0 0.838864 1.286488 -1.314305 12 6 0 1.412031 -0.029793 0.279527 13 1 0 1.826259 -0.008370 1.272207 14 6 0 1.121110 -1.196722 -0.283782 15 1 0 1.364987 -2.131142 0.187130 16 1 0 0.770056 -1.265824 -1.292549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5709019 3.9934021 2.4485729 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5517568207 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.648441433 A.U. after 10 cycles Convg = 0.4919D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 26 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.23D-15 Conv= 1.00D-12. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 56.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001637903 0.027385298 -0.005624789 2 6 0.002325079 -0.032129414 0.004182172 3 1 0.000026338 -0.003030647 0.000234681 4 1 0.000162266 0.000705361 -0.000083592 5 1 -0.000350189 0.000957065 0.000057487 6 1 0.000263187 0.000226788 -0.000024675 7 6 0.001720251 0.001282173 0.002030448 8 1 -0.000080253 -0.000687738 -0.000114260 9 1 0.000439062 -0.000953014 0.000456384 10 6 0.001547456 -0.027917815 0.000863432 11 1 -0.000113858 -0.000688773 0.000070928 12 6 -0.001793475 -0.000768231 0.002234021 13 1 0.000111073 0.000637706 -0.000270575 14 6 -0.002309120 0.032207417 -0.003543523 15 1 -0.000025067 0.002997314 -0.000491613 16 1 -0.000284847 -0.000223490 0.000023476 ------------------------------------------------------------------- Cartesian Forces: Max 0.032207417 RMS 0.008800834 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.019360( 1) 3 H 2 0.000219( 2) 1 0.000178( 16) 4 H 1 -0.000344( 3) 2 0.000196( 17) 3 -0.002227( 30) 0 5 H 1 -0.000592( 4) 2 0.001309( 18) 3 -0.000681( 31) 0 6 H 2 -0.000246( 5) 1 -0.000028( 19) 4 -0.000497( 32) 0 7 C 2 -0.024957( 6) 1 -0.031123( 20) 4 0.004021( 33) 0 8 H 7 0.000009( 7) 2 0.000455( 21) 1 0.001176( 34) 0 9 H 1 -0.001123( 8) 7 0.000006( 22) 2 0.000698( 35) 0 10 C 1 0.006306( 9) 7 0.148761( 23) 2 0.064398( 36) 0 11 H 10 -0.000292( 10) 1 -0.001303( 24) 7 0.000032( 37) 0 12 C 10 0.013688( 11) 1 0.147086( 25) 7 -0.015633( 38) 0 13 H 12 -0.000018( 12) 10 -0.000034( 26) 1 -0.001269( 39) 0 14 C 12 -0.004577( 13) 10 0.042201( 27) 1 0.066302( 40) 0 15 H 14 0.000215( 14) 12 -0.001307( 28) 10 -0.005103( 41) 0 16 H 14 -0.000268( 15) 12 0.000074( 29) 10 -0.000415( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.148760649 RMS 0.036711867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 19 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.31719 B2 0.00109 0.39556 B3 0.00088 -0.00005 0.37776 B4 0.00702 0.00022 0.00357 0.37832 B5 -0.00090 0.00323 0.00058 -0.00011 0.40453 B6 -0.18057 0.00284 0.00539 -0.00773 0.00715 B7 0.00009 0.00122 -0.00033 0.00111 -0.00020 B8 0.00007 0.00005 0.00049 0.00070 0.00009 B9 0.04083 0.00028 0.00340 0.00263 -0.00311 B10 -0.00063 0.00000 -0.00067 0.00077 -0.00002 B11 -0.02639 -0.00001 -0.00040 -0.00059 0.00170 B12 -0.00026 -0.00009 0.00041 0.00001 0.00018 B13 0.01332 -0.00035 0.00074 -0.00015 0.00123 B14 0.00008 0.00038 0.00000 0.00001 0.00058 B15 0.00182 0.00058 -0.00002 -0.00003 -0.00025 A1 0.01333 -0.00025 0.00104 0.00121 -0.02152 A2 0.01017 -0.00077 -0.00249 -0.01807 0.00207 A3 0.08210 0.00236 -0.01089 0.00252 -0.00012 A4 0.00156 -0.02291 0.00137 -0.00059 -0.00269 A5 0.48568 -0.03426 0.02854 -0.01102 0.03258 A6 -0.00555 -0.00188 -0.00413 0.00121 0.00537 A7 -0.00353 -0.00017 0.00259 0.00158 -0.00057 A8 0.06393 -0.00101 -0.00931 -0.00904 -0.00504 A9 -0.00622 0.00014 0.00243 -0.00014 -0.00014 A10 0.00994 0.00077 -0.00404 0.00307 -0.01007 A11 0.00041 0.00020 0.00077 -0.00024 0.00009 A12 -0.01917 0.00081 -0.00060 0.00019 0.00195 A13 -0.00030 -0.00033 0.00006 0.00000 -0.00017 A14 -0.00020 -0.00029 -0.00020 0.00007 0.00013 D1 -0.00152 0.00213 0.01080 0.00509 -0.00206 D2 -0.00465 -0.00031 -0.01168 -0.00512 0.00049 D3 0.01748 0.00076 -0.00220 -0.00025 -0.01400 D4 -0.00613 -0.00296 -0.00062 0.00708 0.01737 D5 -0.00123 -0.00088 0.00049 0.00006 0.00098 D6 -0.00158 -0.00006 -0.00034 -0.00041 -0.00011 D7 0.05819 0.00133 0.00756 -0.00975 -0.01864 D8 -0.00111 -0.00001 0.00065 -0.00007 -0.00013 D9 0.00233 0.00004 -0.00202 0.00063 -0.00819 D10 0.00144 0.00009 -0.00054 0.00013 -0.00090 D11 -0.02005 -0.00059 -0.00165 -0.00064 -0.00284 D12 -0.00105 -0.00015 -0.00002 0.00005 -0.00034 D13 0.00272 0.00001 0.00018 0.00008 -0.00022 B6 B7 B8 B9 B10 B6 0.78709 B7 0.01276 0.38874 B8 0.00082 0.00027 0.20555 B9 -0.04356 0.00000 -0.09802 0.26302 B10 0.00146 0.00041 -0.00068 0.00670 0.37793 B11 0.03337 -0.00033 -0.00746 0.04955 0.00481 B12 0.00005 -0.00006 0.00081 -0.00003 -0.00033 B13 -0.02406 -0.00006 0.00043 -0.00819 0.00167 B14 -0.00051 -0.00009 -0.00047 0.00109 -0.00005 B15 -0.00023 0.00018 0.00017 -0.00327 0.00058 A1 0.02263 -0.00201 0.00001 0.00059 0.00007 A2 0.02297 0.00467 -0.00022 -0.00299 0.00035 A3 -0.09274 -0.00127 0.00111 -0.01987 -0.00003 A4 0.03571 0.00507 0.00016 0.00854 -0.00016 A5 -0.16255 0.05093 -0.00175 0.00851 0.00093 A6 0.01258 0.00416 -0.00003 -0.00080 -0.00055 A7 -0.00237 -0.00099 0.69459 -0.21173 0.02134 A8 -0.04922 0.00161 -0.68306 0.49952 -0.02738 A9 0.00676 0.00094 0.00312 0.02818 -0.00757 A10 -0.00155 -0.00062 0.00305 0.32680 -0.00965 A11 0.00009 0.00004 0.00033 -0.00084 0.00411 A12 0.02155 0.00024 -0.00399 0.06905 -0.00388 A13 0.00048 0.00029 0.00007 0.00060 0.00056 A14 -0.00080 0.00018 0.00006 0.00261 0.00178 D1 0.00144 0.00008 0.00166 -0.01966 0.00011 D2 0.00936 -0.00046 -0.00143 0.01812 -0.00012 D3 -0.03150 -0.00199 0.00100 0.02687 0.00024 D4 0.03307 0.00376 0.00076 -0.04970 -0.00285 D5 0.00405 0.00488 -0.00037 -0.00142 0.00070 D6 0.00229 0.00054 -0.04379 0.01909 -0.03152 D7 -0.04651 -0.00038 0.04186 0.11569 0.03176 D8 0.00004 0.00006 0.00687 -0.01901 -0.00339 D9 0.01000 0.00082 -0.01026 -0.00811 -0.01657 D10 -0.00221 0.00005 0.00141 -0.00011 0.00061 D11 0.02873 0.00081 0.00037 0.12249 -0.00117 D12 0.01130 0.00000 0.00002 -0.00252 -0.00174 D13 -0.00845 0.00070 0.00042 0.02415 -0.00160 B11 B12 B13 B14 B15 B11 0.35248 B12 0.00504 0.38867 B13 0.03508 0.00733 0.68192 B14 -0.00048 0.00122 0.00538 0.39555 B15 0.00082 -0.00020 0.00460 0.00323 0.40446 A1 -0.00014 0.00028 -0.00256 -0.00028 -0.00007 A2 0.00005 -0.00007 -0.00149 -0.00003 -0.00012 A3 -0.00121 -0.00017 -0.00167 -0.00010 -0.00025 A4 0.00055 0.00034 -0.00256 -0.00028 0.00007 A5 -0.02299 -0.00096 0.01163 -0.00080 0.00107 A6 -0.00022 -0.00006 -0.00070 -0.00023 0.00021 A7 0.05856 0.00306 0.00574 0.00351 -0.00134 A8 -0.06480 -0.00453 0.01961 -0.00281 -0.00886 A9 -0.02935 -0.00245 0.00613 0.00017 -0.00157 A10 -0.00985 -0.00125 0.01860 -0.00225 -0.00655 A11 0.03591 -0.00230 -0.04153 0.00149 -0.00479 A12 0.07163 -0.02419 0.02669 0.00790 -0.01307 A13 0.00586 -0.00215 0.03899 0.00068 -0.02169 A14 -0.00227 0.00537 0.04024 -0.02261 0.00011 D1 0.00007 -0.00045 0.00304 -0.00017 -0.00033 D2 -0.00008 0.00049 0.00204 0.00005 0.00013 D3 0.00367 0.00077 -0.00784 0.00006 -0.00027 D4 0.00389 -0.00126 0.00123 -0.00003 0.00077 D5 -0.00104 -0.00003 0.00096 -0.00003 0.00086 D6 0.05146 -0.00244 0.01423 0.00238 0.00062 D7 -0.08054 0.00337 0.00252 -0.00286 -0.00475 D8 0.03492 0.00421 -0.00176 -0.00072 0.00181 D9 0.00273 -0.00504 0.01904 0.00237 -0.00971 D10 0.00616 -0.00587 -0.00921 0.00136 -0.00238 D11 0.02416 0.00576 0.03547 -0.00066 -0.01511 D12 -0.00939 -0.00027 -0.00005 0.00322 0.00164 D13 0.01228 -0.00082 -0.00671 -0.00318 -0.01212 A1 A2 A3 A4 A5 A1 0.26801 A2 0.00120 0.26852 A3 0.00619 0.06029 0.26445 A4 0.12052 0.00106 -0.00049 0.27264 A5 -0.16921 0.17682 -0.06801 0.13545 2.65680 A6 -0.00412 -0.01983 0.00698 0.01802 -0.26896 A7 -0.00016 0.00046 -0.00721 -0.00015 -0.00221 A8 0.01044 0.01454 0.05645 0.02422 -0.10522 A9 0.00038 -0.00411 0.00557 -0.00025 -0.01430 A10 0.00681 0.00992 -0.01620 0.02920 -0.18112 A11 0.00006 -0.00065 0.00070 0.00021 -0.00330 A12 0.00073 -0.00082 -0.00258 -0.00015 -0.04132 A13 0.00091 0.00004 -0.00018 -0.00016 -0.00028 A14 -0.00090 -0.00002 0.00015 -0.00099 -0.00086 D1 0.00289 -0.06975 -0.00846 0.00342 -0.02409 D2 0.00106 0.06838 0.00726 0.00100 0.00597 D3 0.00087 -0.00142 -0.00184 -0.00931 -0.01033 D4 -0.00368 0.07723 -0.03133 0.00461 0.13306 D5 -0.00557 0.00076 0.00203 0.00137 0.04215 D6 0.00005 -0.00158 0.00241 0.00011 0.00231 D7 0.00254 -0.00374 0.06709 0.03096 -0.13016 D8 0.00000 0.00107 0.00022 -0.00018 -0.00076 D9 -0.00371 0.00440 -0.00343 0.00841 0.02012 D10 -0.00029 0.00033 -0.00055 0.00047 -0.00202 D11 0.00224 0.00062 -0.00090 0.00902 -0.04797 D12 0.00064 0.00032 -0.00055 0.00245 0.01013 D13 0.00015 -0.00057 -0.00115 -0.00016 0.00643 A6 A7 A8 A9 A10 A6 0.29628 A7 0.00111 4.27988 A8 -0.00224 -4.31789 5.62598 A9 -0.00161 -0.06048 0.03751 0.24216 A10 -0.00261 -0.09180 0.92386 0.03553 1.24161 A11 0.00026 -0.00892 0.00739 -0.01208 -0.01109 A12 -0.00279 0.05658 0.08215 0.00474 0.12441 A13 0.00020 0.00740 -0.00802 0.00038 -0.00256 A14 -0.00048 -0.00330 0.00733 0.00015 0.00192 D1 0.00187 -0.00782 0.03928 0.00434 -0.02357 D2 -0.00045 0.00705 -0.05874 -0.00465 0.00937 D3 -0.00005 -0.00366 0.11535 0.00173 0.12770 D4 -0.01373 -0.00187 -0.05226 -0.03213 -0.08808 D5 -0.02011 0.00046 -0.01426 0.00058 -0.00863 D6 -0.00147 -0.14587 0.16137 0.09608 -0.11170 D7 -0.00097 0.14753 0.27275 -0.07196 0.48538 D8 0.00029 -0.12370 0.13800 -0.00919 -0.05990 D9 0.00152 0.16478 -0.22791 0.06869 -0.06629 D10 -0.00011 -0.00836 0.01713 -0.00873 0.01139 D11 -0.00063 -0.01232 0.40670 -0.00674 0.41187 D12 0.00053 -0.00244 -0.02404 0.00217 -0.03446 D13 0.00048 -0.00370 0.11301 0.00426 0.10049 A11 A12 A13 A14 D1 A11 0.29480 A12 0.14544 0.43833 A13 0.00399 0.02620 0.27014 A14 -0.01935 -0.01652 0.11756 0.27230 D1 -0.00082 -0.00335 0.00033 0.00132 0.12494 D2 0.00046 -0.00014 0.00020 -0.00012 -0.09232 D3 -0.00045 -0.00061 0.00052 0.00003 -0.00839 D4 -0.00038 0.00610 -0.00107 -0.00077 -0.07243 D5 0.00027 -0.00280 0.00018 -0.00047 0.01750 D6 -0.00743 0.04094 0.00762 0.00125 0.00040 D7 0.00680 -0.03344 -0.00835 -0.00443 0.06354 D8 0.01707 -0.00094 0.00050 0.00130 0.00135 D9 -0.02514 0.02612 0.00464 -0.00339 0.00577 D10 0.02479 0.02976 -0.00157 0.00237 -0.00025 D11 -0.02155 0.09882 0.00191 0.00243 -0.00247 D12 0.00654 -0.02741 -0.01264 -0.01373 -0.00031 D13 0.00971 0.02790 0.01726 0.00913 -0.00072 D2 D3 D4 D5 D6 D2 0.09188 D3 0.00060 0.17007 D4 0.04656 -0.16641 0.43921 D5 -0.00188 0.04369 -0.06636 0.09554 D6 -0.00031 0.00055 -0.00053 0.00056 0.64862 D7 -0.06783 0.13329 -0.33065 -0.00722 -0.65376 D8 -0.00121 -0.00041 -0.00049 -0.00039 0.18710 D9 0.00173 0.05552 -0.06506 -0.00119 0.20256 D10 0.00035 -0.00065 0.00100 -0.00126 -0.00165 D11 -0.00258 0.06261 -0.05555 -0.00460 0.00124 D12 0.00054 0.00057 0.00032 -0.00039 -0.00554 D13 0.00125 -0.00009 -0.00052 0.00035 -0.00091 D7 D8 D9 D10 D11 D7 1.23717 D8 -0.18509 0.24685 D9 -0.07596 -0.12910 0.36420 D10 0.00701 0.00325 -0.00335 0.10142 D11 0.22721 0.00730 0.12025 -0.08514 0.44115 D12 -0.00473 -0.00228 0.01282 -0.02860 0.01891 D13 0.05319 -0.00043 0.04686 -0.03658 0.15114 D12 D13 D12 0.10308 D13 -0.01426 0.12307 ANGLE THETA= 135.70106 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 119 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.61059 0.00003 0.00000 0.00007 0.00007 4.61066 B2 2.03035 -0.00028 0.00000 -0.00038 -0.00038 2.02997 B3 2.04340 0.00008 0.00000 0.00009 0.00009 2.04349 B4 2.04372 -0.00012 0.00000 -0.00017 -0.00017 2.04355 B5 2.02259 0.00026 0.00000 0.00034 0.00034 2.02293 B6 2.50963 0.00016 0.00000 0.00018 0.00018 2.50981 B7 2.03300 -0.00020 0.00000 -0.00026 -0.00026 2.03274 B8 4.34126 -0.00033 0.00000 -0.00038 -0.00038 4.34088 B9 3.27817 0.00023 0.00000 0.00030 0.00030 3.27847 B10 2.04326 0.00017 0.00000 0.00022 0.00022 2.04348 B11 2.78599 -0.00008 0.00000 -0.00014 -0.00014 2.78585 B12 2.03307 -0.00025 0.00000 -0.00032 -0.00032 2.03274 B13 2.50962 0.00019 0.00000 0.00018 0.00018 2.50981 B14 2.03036 -0.00029 0.00000 -0.00039 -0.00039 2.02996 B15 2.02265 0.00022 0.00000 0.00028 0.00028 2.02293 A1 2.64934 -0.00004 0.00000 -0.00005 -0.00005 2.64929 A2 1.60619 -0.00002 0.00000 -0.00001 -0.00001 1.60618 A3 2.46166 0.00004 0.00000 0.00008 0.00008 2.46174 A4 1.61551 0.00000 0.00000 -0.00001 -0.00001 1.61549 A5 0.54460 -0.00017 0.00000 -0.00006 -0.00006 0.54453 A6 2.08655 -0.00002 0.00000 -0.00004 -0.00004 2.08651 A7 2.32331 -0.00026 0.00000 -0.00013 -0.00013 2.32318 A8 1.85707 0.00029 0.00000 -0.00003 -0.00003 1.85704 A9 1.84771 -0.00016 0.00000 -0.00022 -0.00022 1.84749 A10 1.85708 0.00008 0.00000 -0.00005 -0.00005 1.85704 A11 2.04378 -0.00001 0.00000 0.00002 0.00002 2.04379 A12 2.11140 0.00013 0.00000 0.00005 0.00005 2.11145 A13 2.12770 -0.00006 0.00000 -0.00006 -0.00006 2.12764 A14 2.12745 -0.00006 0.00000 -0.00011 -0.00011 2.12734 D1 2.86730 -0.00009 0.00000 -0.00048 -0.00048 2.86682 D2 0.67309 -0.00025 0.00000 -0.00099 -0.00099 0.67210 D3 -0.35003 0.00014 0.00000 0.00032 0.00032 -0.34970 D4 2.46468 0.00015 0.00000 0.00029 0.00029 2.46497 D5 2.82748 0.00006 0.00000 0.00017 0.00017 2.82765 D6 1.24029 0.00007 0.00000 0.00010 0.00010 1.24039 D7 1.27314 0.00008 0.00000 0.00005 0.00005 1.27319 D8 1.15072 -0.00003 0.00000 -0.00004 -0.00004 1.15068 D9 -0.95708 -0.00003 0.00000 -0.00003 -0.00003 -0.95710 D10 -1.56176 -0.00007 0.00000 -0.00012 -0.00012 -1.56187 D11 1.27317 0.00008 0.00000 0.00004 0.00004 1.27321 D12 -2.92178 -0.00024 0.00000 -0.00040 -0.00040 -2.92218 D13 0.38739 0.00003 0.00000 0.00002 0.00002 0.38741 Item Value Threshold Pt 19 Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000162 0.000300 YES Maximum Displacement 0.000989 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in energy=-2.842920D-07 Optimization completed. -- Optimized point # 19 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4399 -DE/DX = 0.0194 ! ! B2 1.0742 -DE/DX = 0.0002 ! ! B3 1.0814 -DE/DX = -0.0003 ! ! B4 1.0814 -DE/DX = -0.0006 ! ! B5 1.0705 -DE/DX = -0.0002 ! ! B6 1.3281 -DE/DX = -0.025 ! ! B7 1.0757 -DE/DX = 0.0 ! ! B8 2.2971 -DE/DX = -0.0011 ! ! B9 1.7349 -DE/DX = 0.0063 ! ! B10 1.0814 -DE/DX = -0.0003 ! ! B11 1.4742 -DE/DX = 0.0137 ! ! B12 1.0757 -DE/DX = 0.0 ! ! B13 1.3281 -DE/DX = -0.0046 ! ! B14 1.0742 -DE/DX = 0.0002 ! ! B15 1.0705 -DE/DX = -0.0003 ! ! A1 151.7933 -DE/DX = 0.0002 ! ! A2 92.0275 -DE/DX = 0.0002 ! ! A3 141.0473 -DE/DX = 0.0013 ! ! A4 92.5608 -DE/DX = 0.0 ! ! A5 31.1995 -DE/DX = -0.0311 ! ! A6 119.5483 -DE/DX = 0.0005 ! ! A7 133.1085 -DE/DX = 0.0 ! ! A8 106.4006 -DE/DX = 0.1488 ! ! A9 105.8534 -DE/DX = -0.0013 ! ! A10 106.4003 -DE/DX = 0.1471 ! ! A11 117.1007 -DE/DX = 0.0 ! ! A12 120.9772 -DE/DX = 0.0422 ! ! A13 121.9047 -DE/DX = -0.0013 ! ! A14 121.8876 -DE/DX = 0.0001 ! ! D1 164.2564 -DE/DX = -0.0022 ! ! D2 38.5084 -DE/DX = -0.0007 ! ! D3 -20.0366 -DE/DX = -0.0005 ! ! D4 141.2323 -DE/DX = 0.004 ! ! D5 162.0126 -DE/DX = 0.0012 ! ! D6 71.0691 -DE/DX = 0.0007 ! ! D7 72.9485 -DE/DX = 0.0644 ! ! D8 65.9292 -DE/DX = 0.0 ! ! D9 -54.838 -DE/DX = -0.0156 ! ! D10 -89.4886 -DE/DX = -0.0013 ! ! D11 72.9495 -DE/DX = 0.0663 ! ! D12 -167.4284 -DE/DX = -0.0051 ! ! D13 22.1969 -DE/DX = -0.0004 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.59544 NET REACTION COORDINATE UP TO THIS POINT = 1.89526 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.442275( 1) 3 3 H 2 1.073484( 2) 1 151.828( 16) 4 4 H 1 1.081787( 3) 2 91.897( 17) 3 164.493( 30) 0 5 5 H 1 1.081335( 4) 2 140.692( 18) 3 39.573( 31) 0 6 6 H 2 1.071060( 5) 1 92.453( 19) 4 -20.744( 32) 0 7 7 C 2 1.326958( 6) 1 31.216( 20) 4 141.105( 33) 0 8 8 H 7 1.075190( 7) 2 119.581( 21) 1 162.295( 34) 0 9 9 H 1 2.287302( 8) 7 133.389( 22) 2 71.342( 35) 0 10 10 C 1 1.721557( 9) 7 106.614( 23) 2 73.226( 36) 0 11 11 H 10 1.082036( 10) 1 106.123( 24) 7 65.879( 37) 0 12 12 C 10 1.477298( 11) 1 106.610( 25) 7 -54.877( 38) 0 13 13 H 12 1.075075( 12) 10 117.083( 26) 1 -89.496( 39) 0 14 14 C 12 1.326970( 13) 10 121.038( 27) 1 73.225( 40) 0 15 15 H 14 1.073465( 14) 12 121.963( 28) 10 -167.243( 41) 0 16 16 H 14 1.070966( 15) 12 121.909( 29) 10 21.506( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.442275 3 1 0 0.506820 0.000000 3.388584 4 1 0 -1.041838 -0.289057 -0.035803 5 1 0 0.528012 -0.436396 -0.836688 6 1 0 -1.065611 0.097682 2.488112 7 6 0 0.631209 -0.272992 1.307432 8 1 0 1.695773 -0.423581 1.315159 9 1 0 -0.478182 1.922635 -1.143050 10 6 0 0.029944 1.707942 -0.214002 11 1 0 1.073338 1.982052 -0.297628 12 6 0 -0.628508 2.293695 0.971640 13 1 0 -1.692465 2.438656 0.919023 14 6 0 -0.022546 2.311151 2.152044 15 1 0 -0.549498 2.543567 3.057930 16 1 0 1.041477 2.230655 2.243391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.442275 0.000000 3 H 3.426277 1.073484 0.000000 4 H 1.081787 2.703673 3.769393 0.000000 5 H 1.081335 3.349752 4.247802 1.768489 0.000000 6 H 2.708462 1.071060 1.814644 2.553483 3.725475 7 C 1.477270 1.326958 2.102663 2.145605 2.152812 8 H 2.187397 2.079773 2.427370 3.055766 2.448321 9 H 2.287302 4.096309 5.020206 2.536787 2.582889 10 C 1.721557 3.158127 4.015358 2.273428 2.287793 11 H 2.273580 3.547908 4.223462 3.114556 2.537096 12 C 2.569075 2.796217 3.520175 2.802926 3.472893 13 H 3.107424 3.336432 4.108848 2.962335 4.034720 14 C 3.158041 2.329413 2.674076 3.547776 4.096907 15 H 4.015298 2.674081 2.773963 4.223427 5.020882 16 H 3.330661 2.469828 2.563815 3.985458 4.106543 6 7 8 9 10 6 H 0.000000 7 C 2.100143 0.000000 8 H 3.045123 1.075190 0.000000 9 H 4.106198 3.472232 4.034055 0.000000 10 C 3.330855 2.569121 3.107524 1.080471 0.000000 11 H 3.985762 2.803020 2.962359 1.767904 1.082036 12 C 2.704296 2.878807 3.592196 2.152254 1.477298 13 H 2.887065 3.592125 4.453030 2.448041 2.187322 14 C 2.469893 2.796169 3.336428 3.349059 2.442291 15 H 2.563867 3.520130 4.108827 4.247220 3.426304 16 H 3.008203 2.704180 2.886986 3.724544 2.708359 11 12 13 14 15 11 H 0.000000 12 C 2.145796 0.000000 13 H 3.055879 1.075075 0.000000 14 C 2.703730 1.326970 2.079718 0.000000 15 H 3.769438 2.102685 2.427407 1.073465 0.000000 16 H 2.553350 2.100042 3.044940 1.070966 1.814550 16 16 H 0.000000 Interatomic angles: C1-C2-H3=151.8276 C2-C1-H4= 91.8966 C2-C1-H5=140.6923 H4-C1-H5=109.6833 C1-C2-H6= 92.4527 H3-C2-H6=115.5945 C1-C2-C7= 31.2158 H3-C2-C7=121.9597 H6-C2-C7=121.9125 C2-C7-H8=119.5806 C2-C1-H9=119.9826 H4-C1-H9= 90.3853 H5-C1-H9= 93.1321 C2-C1-C10= 97.1407 H4-C1-C10=106.1246 H5-C1-C10=107.1997 H9-C1-C10= 26.8228 C1-C10-H11=106.1232 C1-C10-C12=106.6096 H11-C10-C12=113.0403 C10-C12-H13=117.0834 C10-C12-C14=121.0382 H13-C12-C14=119.5835 C12-C14-H15=121.9625 C12-C14-H16=121.9093 H15-C14-H16=115.5946 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.828615 1.226427 -0.233361 2 6 0 1.129179 -1.196728 -0.285185 3 1 0 1.374491 -2.130129 0.184871 4 1 0 0.836621 1.286605 -1.313442 5 1 0 1.278512 2.116588 0.184361 6 1 0 0.770197 -1.265923 -1.291919 7 6 0 1.411869 -0.029956 0.280100 8 1 0 1.827928 -0.007335 1.271269 9 1 0 -1.277975 2.116144 -0.184000 10 6 0 -0.828504 1.226592 0.233242 11 1 0 -0.836474 1.286785 1.313573 12 6 0 -1.411894 -0.029787 -0.280156 13 1 0 -1.827925 -0.007163 -1.271213 14 6 0 -1.129312 -1.196546 0.285238 15 1 0 -1.374750 -2.129974 -0.184654 16 1 0 -0.770338 -1.265617 1.291883 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5698935 3.9873825 2.4459431 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5288069042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.650232839 A.U. after 13 cycles Convg = 0.2512D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 25 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.65D-15 Conv= 1.00D-12. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 56.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001575021 0.025985230 -0.005031394 2 6 0.001191177 -0.031480170 0.003615613 3 1 0.000308666 -0.003167446 0.000858482 4 1 0.000317693 0.000757240 -0.000072030 5 1 -0.000230574 0.000849918 -0.000170395 6 1 0.000867969 0.000050636 0.000008688 7 6 0.001148016 0.001306024 0.001774620 8 1 0.000370641 -0.000771506 -0.000152701 9 1 -0.000076050 -0.000757941 -0.000473050 10 6 0.002070946 -0.026477156 0.002088451 11 1 -0.000478582 -0.000801448 0.000144825 12 6 -0.001089280 -0.000841220 0.002024943 13 1 -0.000450181 0.000722375 -0.000348852 14 6 -0.001247331 0.031398596 -0.004330899 15 1 -0.000330779 0.003280055 0.000052650 16 1 -0.000797311 -0.000053187 0.000011050 ------------------------------------------------------------------- Cartesian Forces: Max 0.031480170 RMS 0.008495680 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.019043( 1) 3 H 2 0.000903( 2) 1 0.000270( 16) 4 H 1 -0.000506( 3) 2 0.000182( 17) 3 -0.002376( 30) 0 5 H 1 -0.000324( 4) 2 0.001358( 18) 3 -0.000658( 31) 0 6 H 2 -0.000859( 5) 1 0.000092( 19) 4 -0.000262( 32) 0 7 C 2 -0.024587( 6) 1 -0.031601( 20) 4 0.003955( 33) 0 8 H 7 0.000474( 7) 2 0.000541( 21) 1 0.001199( 34) 0 9 H 1 -0.000385( 8) 7 0.003423( 22) 2 0.000535( 35) 0 10 C 1 0.007175( 9) 7 0.144482( 23) 2 0.063912( 36) 0 11 H 10 -0.000676( 10) 1 -0.001349( 24) 7 -0.000044( 37) 0 12 C 10 0.013347( 11) 1 0.146227( 25) 7 -0.016026( 38) 0 13 H 12 0.000560( 12) 10 -0.000109( 26) 1 -0.001316( 39) 0 14 C 12 -0.004425( 13) 10 0.042032( 27) 1 0.065743( 40) 0 15 H 14 0.000917( 14) 12 -0.001307( 28) 10 -0.005337( 41) 0 16 H 14 -0.000787( 15) 12 0.000146( 29) 10 -0.000202( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.146226863 RMS 0.036180299 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 20 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.31409 B2 0.00107 0.39767 B3 0.00096 -0.00005 0.37666 B4 0.00700 0.00022 0.00361 0.37856 B5 -0.00100 0.00323 0.00058 -0.00011 0.40275 B6 -0.18050 0.00288 0.00528 -0.00766 0.00732 B7 0.00008 0.00122 -0.00033 0.00111 -0.00020 B8 0.00016 0.00005 0.00048 0.00069 0.00009 B9 0.04063 0.00029 0.00355 0.00276 -0.00321 B10 -0.00061 0.00001 -0.00068 0.00078 -0.00002 B11 -0.02427 0.00000 -0.00038 -0.00059 0.00166 B12 -0.00025 -0.00009 0.00041 0.00002 0.00017 B13 0.01253 -0.00033 0.00071 -0.00015 0.00129 B14 0.00009 0.00037 0.00001 0.00001 0.00056 B15 0.00177 0.00056 -0.00002 -0.00003 -0.00024 A1 0.01315 -0.00020 0.00106 0.00120 -0.02152 A2 0.01026 -0.00078 -0.00257 -0.01795 0.00209 A3 0.08211 0.00236 -0.01062 0.00240 -0.00012 A4 0.00158 -0.02287 0.00137 -0.00059 -0.00271 A5 0.47921 -0.03428 0.02851 -0.01073 0.03287 A6 -0.00564 -0.00188 -0.00412 0.00121 0.00538 A7 -0.00390 -0.00017 0.00263 0.00164 -0.00057 A8 0.06679 -0.00090 -0.00951 -0.00929 -0.00548 A9 -0.00584 0.00014 0.00255 -0.00018 -0.00015 A10 0.01495 0.00086 -0.00398 0.00323 -0.01059 A11 0.00041 0.00020 0.00079 -0.00024 0.00009 A12 -0.01717 0.00081 -0.00058 0.00019 0.00189 A13 -0.00026 -0.00033 0.00006 0.00000 -0.00017 A14 -0.00012 -0.00029 -0.00020 0.00007 0.00010 D1 -0.00134 0.00198 0.01102 0.00501 -0.00222 D2 -0.00414 -0.00030 -0.01188 -0.00505 0.00048 D3 0.01729 0.00096 -0.00220 -0.00026 -0.01382 D4 -0.00679 -0.00301 -0.00114 0.00733 0.01733 D5 -0.00134 -0.00087 0.00045 0.00009 0.00097 D6 -0.00145 -0.00006 -0.00036 -0.00040 -0.00011 D7 0.05955 0.00138 0.00806 -0.01010 -0.01893 D8 -0.00113 -0.00002 0.00065 -0.00005 -0.00013 D9 0.00284 0.00010 -0.00197 0.00063 -0.00820 D10 0.00140 0.00010 -0.00054 0.00014 -0.00088 D11 -0.01711 -0.00052 -0.00160 -0.00063 -0.00300 D12 -0.00097 -0.00016 -0.00001 0.00007 -0.00037 D13 0.00257 0.00002 0.00017 0.00008 -0.00019 B6 B7 B8 B9 B10 B6 0.79332 B7 0.01272 0.39020 B8 0.00069 0.00027 0.20860 B9 -0.04326 0.00002 -0.09957 0.26876 B10 0.00141 0.00041 -0.00068 0.00687 0.37609 B11 0.03090 -0.00033 -0.00731 0.04942 0.00485 B12 0.00004 -0.00006 0.00081 -0.00001 -0.00033 B13 -0.02208 -0.00006 0.00032 -0.00803 0.00165 B14 -0.00050 -0.00009 -0.00047 0.00111 -0.00005 B15 -0.00013 0.00017 0.00016 -0.00336 0.00058 A1 0.02286 -0.00201 0.00001 0.00056 0.00007 A2 0.02302 0.00465 -0.00018 -0.00339 0.00032 A3 -0.09291 -0.00125 0.00117 -0.02056 -0.00003 A4 0.03591 0.00509 0.00016 0.00853 -0.00016 A5 -0.16026 0.05068 -0.00153 0.00849 0.00098 A6 0.01274 0.00425 -0.00006 -0.00076 -0.00058 A7 -0.00189 -0.00100 0.69667 -0.21571 0.02159 A8 -0.05452 0.00166 -0.68461 0.49790 -0.02762 A9 0.00616 0.00094 0.00322 0.02827 -0.00727 A10 -0.00810 -0.00060 0.00343 0.32177 -0.00960 A11 0.00008 0.00004 0.00036 -0.00087 0.00409 A12 0.01974 0.00026 -0.00393 0.06858 -0.00390 A13 0.00027 0.00029 0.00006 0.00071 0.00058 A14 -0.00089 0.00019 0.00006 0.00292 0.00176 D1 0.00130 0.00008 0.00171 -0.01980 0.00014 D2 0.00878 -0.00047 -0.00145 0.01850 -0.00014 D3 -0.03050 -0.00195 0.00099 0.02610 0.00024 D4 0.03318 0.00368 0.00074 -0.04909 -0.00300 D5 0.00388 0.00479 -0.00037 -0.00138 0.00070 D6 0.00211 0.00053 -0.04373 0.01933 -0.03134 D7 -0.04973 -0.00041 0.04193 0.11267 0.03178 D8 0.00007 0.00006 0.00701 -0.01935 -0.00351 D9 0.00904 0.00078 -0.01054 -0.00809 -0.01639 D10 -0.00217 0.00005 0.00129 0.00000 0.00063 D11 0.02465 0.00080 0.00032 0.12025 -0.00111 D12 0.01038 0.00001 0.00006 -0.00208 -0.00173 D13 -0.00798 0.00069 0.00041 0.02349 -0.00162 B11 B12 B13 B14 B15 B11 0.34862 B12 0.00498 0.39047 B13 0.03334 0.00732 0.68648 B14 -0.00049 0.00122 0.00540 0.39772 B15 0.00074 -0.00020 0.00464 0.00323 0.40297 A1 -0.00013 0.00028 -0.00250 -0.00027 -0.00006 A2 0.00004 -0.00007 -0.00148 -0.00004 -0.00012 A3 -0.00134 -0.00018 -0.00162 -0.00011 -0.00026 A4 0.00057 0.00034 -0.00247 -0.00028 0.00006 A5 -0.02161 -0.00097 0.01080 -0.00079 0.00104 A6 -0.00021 -0.00006 -0.00070 -0.00023 0.00020 A7 0.05830 0.00304 0.00606 0.00351 -0.00132 A8 -0.05961 -0.00450 0.01638 -0.00273 -0.00940 A9 -0.02900 -0.00244 0.00582 0.00018 -0.00156 A10 -0.00651 -0.00122 0.01448 -0.00214 -0.00702 A11 0.03580 -0.00245 -0.04164 0.00150 -0.00481 A12 0.07119 -0.02423 0.02466 0.00790 -0.01335 A13 0.00594 -0.00215 0.03904 0.00067 -0.02177 A14 -0.00215 0.00536 0.04026 -0.02264 -0.00003 D1 -0.00010 -0.00046 0.00272 -0.00017 -0.00035 D2 0.00009 0.00050 0.00192 0.00005 0.00013 D3 0.00345 0.00076 -0.00738 0.00008 -0.00024 D4 0.00393 -0.00123 0.00140 -0.00005 0.00076 D5 -0.00101 -0.00003 0.00096 -0.00004 0.00085 D6 0.05119 -0.00239 0.01397 0.00235 0.00060 D7 -0.07752 0.00330 0.00098 -0.00275 -0.00489 D8 0.03489 0.00418 -0.00176 -0.00073 0.00182 D9 0.00282 -0.00503 0.01886 0.00242 -0.00973 D10 0.00622 -0.00579 -0.00893 0.00134 -0.00236 D11 0.02542 0.00561 0.03308 -0.00059 -0.01548 D12 -0.00848 -0.00028 -0.00024 0.00298 0.00140 D13 0.01209 -0.00081 -0.00609 -0.00290 -0.01197 A1 A2 A3 A4 A5 A1 0.26757 A2 0.00121 0.26866 A3 0.00622 0.05849 0.26525 A4 0.12020 0.00105 -0.00052 0.27292 A5 -0.16885 0.17735 -0.06879 0.13604 2.63247 A6 -0.00415 -0.01986 0.00699 0.01806 -0.26854 A7 -0.00016 0.00043 -0.00731 -0.00016 -0.00310 A8 0.01009 0.01526 0.05775 0.02421 -0.09608 A9 0.00037 -0.00434 0.00566 -0.00026 -0.01393 A10 0.00668 0.00979 -0.01686 0.02917 -0.17453 A11 0.00007 -0.00067 0.00068 0.00022 -0.00326 A12 0.00085 -0.00084 -0.00257 -0.00010 -0.03838 A13 0.00087 0.00003 -0.00021 -0.00016 -0.00054 A14 -0.00088 -0.00003 0.00014 -0.00098 -0.00071 D1 0.00330 -0.07064 -0.00796 0.00437 -0.02498 D2 0.00108 0.06926 0.00672 0.00099 0.00612 D3 0.00012 -0.00149 -0.00189 -0.00938 -0.01048 D4 -0.00330 0.07850 -0.03150 0.00375 0.13375 D5 -0.00597 0.00071 0.00193 0.00150 0.04093 D6 0.00003 -0.00160 0.00238 0.00009 0.00249 D7 0.00232 -0.00462 0.06883 0.03075 -0.12932 D8 -0.00001 0.00117 0.00021 -0.00019 -0.00074 D9 -0.00384 0.00443 -0.00353 0.00825 0.01673 D10 -0.00031 0.00031 -0.00058 0.00042 -0.00200 D11 0.00213 0.00060 -0.00095 0.00893 -0.04677 D12 0.00058 0.00032 -0.00064 0.00236 0.00938 D13 0.00013 -0.00058 -0.00117 -0.00016 0.00598 A6 A7 A8 A9 A10 A6 0.29617 A7 0.00119 4.24660 A8 -0.00238 -4.28573 5.58650 A9 -0.00159 -0.06128 0.03890 0.24452 A10 -0.00256 -0.09337 0.91990 0.03667 1.23513 A11 0.00025 -0.00902 0.00749 -0.01218 -0.01099 A12 -0.00273 0.05621 0.08514 0.00511 0.12291 A13 0.00018 0.00737 -0.00753 0.00037 -0.00177 A14 -0.00047 -0.00329 0.00882 0.00017 0.00318 D1 0.00177 -0.00789 0.04189 0.00435 -0.02281 D2 -0.00038 0.00704 -0.05871 -0.00463 0.00998 D3 0.00011 -0.00361 0.11216 0.00164 0.12357 D4 -0.01362 -0.00174 -0.05189 -0.03240 -0.08550 D5 -0.01960 0.00047 -0.01426 0.00059 -0.00851 D6 -0.00151 -0.14402 0.15957 0.09633 -0.11161 D7 -0.00098 0.14532 0.26995 -0.07162 0.48162 D8 0.00031 -0.12408 0.13828 -0.00932 -0.06064 D9 0.00145 0.16509 -0.22996 0.06914 -0.06818 D10 -0.00010 -0.00798 0.01661 -0.00837 0.01146 D11 -0.00065 -0.01237 0.40319 -0.00620 0.40711 D12 0.00051 -0.00267 -0.02149 0.00223 -0.02979 D13 0.00047 -0.00369 0.10953 0.00416 0.09781 A11 A12 A13 A14 D1 A11 0.29467 A12 0.14580 0.43551 A13 0.00394 0.02659 0.27028 A14 -0.01926 -0.01620 0.11795 0.27269 D1 -0.00087 -0.00307 0.00029 0.00128 0.12677 D2 0.00052 -0.00011 0.00022 -0.00011 -0.09446 D3 -0.00043 -0.00051 0.00047 0.00005 -0.00857 D4 -0.00035 0.00551 -0.00097 -0.00075 -0.07257 D5 0.00026 -0.00275 0.00021 -0.00043 0.01744 D6 -0.00743 0.04066 0.00755 0.00121 0.00035 D7 0.00680 -0.03000 -0.00823 -0.00363 0.06489 D8 0.01701 -0.00092 0.00050 0.00130 0.00135 D9 -0.02508 0.02878 0.00421 -0.00273 0.00521 D10 0.02441 0.02925 -0.00137 0.00216 -0.00025 D11 -0.02099 0.10005 0.00173 0.00407 -0.00213 D12 0.00649 -0.02503 -0.01217 -0.01244 -0.00034 D13 0.00958 0.02799 0.01594 0.00893 -0.00078 D2 D3 D4 D5 D6 D2 0.09404 D3 0.00056 0.16887 D4 0.04720 -0.16492 0.43845 D5 -0.00172 0.04408 -0.06638 0.09538 D6 -0.00027 0.00050 -0.00046 0.00058 0.63371 D7 -0.06866 0.12879 -0.32904 -0.00706 -0.63874 D8 -0.00122 -0.00042 -0.00050 -0.00037 0.18546 D9 0.00159 0.05282 -0.06167 -0.00116 0.20065 D10 0.00036 -0.00067 0.00105 -0.00124 -0.00171 D11 -0.00245 0.05979 -0.05342 -0.00451 0.00121 D12 0.00060 0.00045 0.00043 -0.00039 -0.00555 D13 0.00123 -0.00020 -0.00028 0.00038 -0.00100 D7 D8 D9 D10 D11 D7 1.21512 D8 -0.18344 0.24627 D9 -0.08158 -0.12863 0.35446 D10 0.00693 0.00322 -0.00336 0.10144 D11 0.22194 0.00725 0.11258 -0.08590 0.43227 D12 -0.00396 -0.00227 0.01158 -0.02889 0.02017 D13 0.05085 -0.00048 0.04458 -0.03702 0.14775 D12 D13 D12 0.10196 D13 -0.01415 0.12204 ANGLE THETA= 135.51154 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 118 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.61523 0.00003 0.00000 -0.00010 -0.00010 4.61513 B2 2.02859 0.00072 0.00000 0.00096 0.00096 2.02955 B3 2.04428 -0.00017 0.00000 -0.00025 -0.00025 2.04403 B4 2.04343 0.00027 0.00000 0.00036 0.00036 2.04379 B5 2.02401 -0.00062 0.00000 -0.00082 -0.00082 2.02319 B6 2.50759 -0.00005 0.00000 0.00001 0.00001 2.50760 B7 2.03181 0.00049 0.00000 0.00065 0.00065 2.03246 B8 4.32237 0.00073 0.00000 0.00106 0.00106 4.32344 B9 3.25327 0.00014 0.00000 0.00029 0.00029 3.25356 B10 2.04475 -0.00042 0.00000 -0.00059 -0.00059 2.04417 B11 2.79169 -0.00018 0.00000 -0.00019 -0.00019 2.79150 B12 2.03160 0.00061 0.00000 0.00080 0.00080 2.03240 B13 2.50761 -0.00003 0.00000 0.00000 0.00000 2.50760 B14 2.02855 0.00074 0.00000 0.00099 0.00099 2.02954 B15 2.02383 -0.00053 0.00000 -0.00070 -0.00070 2.02313 A1 2.64989 0.00000 0.00000 -0.00003 -0.00003 2.64986 A2 1.60390 -0.00002 0.00000 0.00002 0.00002 1.60392 A3 2.45554 0.00003 0.00000 0.00009 0.00009 2.45564 A4 1.61360 0.00006 0.00000 0.00009 0.00009 1.61370 A5 0.54482 -0.00015 0.00000 -0.00003 -0.00003 0.54479 A6 2.08708 0.00003 0.00000 0.00003 0.00003 2.08711 A7 2.32807 0.00078 0.00000 0.00019 0.00019 2.32827 A8 1.86076 -0.00015 0.00000 -0.00008 -0.00008 1.86068 A9 1.85220 -0.00003 0.00000 -0.00007 -0.00007 1.85213 A10 1.86069 0.00023 0.00000 -0.00004 -0.00004 1.86065 A11 2.04349 -0.00001 0.00000 0.00001 0.00001 2.04350 A12 2.11251 0.00004 0.00000 -0.00001 -0.00001 2.11251 A13 2.12865 -0.00003 0.00000 -0.00006 -0.00006 2.12859 A14 2.12772 0.00000 0.00000 0.00003 0.00003 2.12775 D1 2.87095 -0.00012 0.00000 -0.00046 -0.00046 2.87049 D2 0.69069 -0.00014 0.00000 -0.00074 -0.00074 0.68994 D3 -0.36205 0.00009 0.00000 0.00021 0.00021 -0.36184 D4 2.46275 0.00009 0.00000 0.00019 0.00019 2.46294 D5 2.83258 0.00007 0.00000 0.00015 0.00015 2.83272 D6 1.24515 0.00001 0.00000 0.00008 0.00008 1.24523 D7 1.27804 0.00017 0.00000 0.00009 0.00009 1.27813 D8 1.14980 0.00004 0.00000 0.00003 0.00003 1.14983 D9 -0.95778 -0.00012 0.00000 -0.00006 -0.00006 -0.95784 D10 -1.56200 0.00000 0.00000 -0.00003 -0.00003 -1.56204 D11 1.27802 0.00023 0.00000 0.00011 0.00011 1.27813 D12 -2.91895 -0.00020 0.00000 -0.00034 -0.00034 -2.91929 D13 0.37535 0.00005 0.00000 0.00004 0.00004 0.37539 Item Value Threshold Pt 20 Converged? Maximum Force 0.000782 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.001065 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in energy=-1.376079D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.442221( 1) 3 3 H 2 1.073993( 2) 1 151.826( 16) 4 4 H 1 1.081653( 3) 2 91.898( 17) 3 164.467( 30) 0 5 5 H 1 1.081528( 4) 2 140.698( 18) 3 39.531( 31) 0 6 6 H 2 1.070624( 5) 1 92.458( 19) 4 -20.732( 32) 0 7 7 C 2 1.326964( 6) 1 31.214( 20) 4 141.116( 33) 0 8 8 H 7 1.075533( 7) 2 119.583( 21) 1 162.303( 34) 0 9 9 H 1 2.287865( 8) 7 133.400( 22) 2 71.346( 35) 0 10 10 C 1 1.721711( 9) 7 106.609( 23) 2 73.231( 36) 0 11 11 H 10 1.081726( 10) 1 106.119( 24) 7 65.881( 37) 0 12 12 C 10 1.477200( 11) 1 106.608( 25) 7 -54.880( 38) 0 13 13 H 12 1.075500( 12) 10 117.084( 26) 1 -89.498( 39) 0 14 14 C 12 1.326967( 13) 10 121.038( 27) 1 73.232( 40) 0 15 15 H 14 1.073987( 14) 12 121.959( 28) 10 -167.263( 41) 0 16 16 H 14 1.070597( 15) 12 121.911( 29) 10 21.508( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.442221 3 1 0 0.507093 0.000000 3.388962 4 1 0 -1.041576 -0.289499 -0.035817 5 1 0 0.528370 -0.436032 -0.836901 6 1 0 -1.065238 0.096925 2.488137 7 6 0 0.631358 -0.272571 1.307354 8 1 0 1.696341 -0.422657 1.315040 9 1 0 -0.479612 1.922556 -1.143713 10 6 0 0.029028 1.708118 -0.213956 11 1 0 1.071993 1.982633 -0.297593 12 6 0 -0.629758 2.293382 0.971619 13 1 0 -1.694210 2.437840 0.918943 14 6 0 -0.023801 2.311208 2.152017 15 1 0 -0.551144 2.543683 3.058279 16 1 0 1.039908 2.231467 2.243355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.442221 0.000000 3 H 3.426690 1.073993 0.000000 4 H 1.081653 2.703583 3.769787 0.000000 5 H 1.081528 3.349917 4.248352 1.768597 0.000000 6 H 2.708312 1.070624 1.814692 2.553474 3.725521 7 C 1.477187 1.326964 2.103053 2.145484 2.152941 8 H 2.187588 2.080084 2.427777 3.055934 2.448507 9 H 2.287865 4.096971 5.021449 2.537011 2.583234 10 C 1.721711 3.158131 4.015873 2.273412 2.287965 11 H 2.273448 3.547758 4.223818 3.114207 2.536991 12 C 2.569093 2.796224 3.520736 2.802819 3.472997 13 H 3.107711 3.336733 4.109719 2.962411 4.035095 14 C 3.158073 2.329477 2.674614 3.547698 4.097054 15 H 4.015863 2.674623 2.774805 4.223846 5.021601 16 H 3.330690 2.469899 2.564323 3.985282 4.106727 6 7 8 9 10 6 H 0.000000 7 C 2.099814 0.000000 8 H 3.045068 1.075533 0.000000 9 H 4.106850 3.472832 4.034880 0.000000 10 C 3.330867 2.569108 3.107726 1.081270 0.000000 11 H 3.985467 2.802849 2.962400 1.768334 1.081726 12 C 2.704422 2.878758 3.592428 2.152831 1.477200 13 H 2.887535 3.592417 4.453669 2.448534 2.187579 14 C 2.469943 2.796176 3.336679 3.349723 2.442199 15 H 2.564367 3.520701 4.109652 4.248252 3.426703 16 H 3.007962 2.704297 2.887394 3.725130 2.708164 11 12 13 14 15 11 H 0.000000 12 C 2.145559 0.000000 13 H 3.055987 1.075500 0.000000 14 C 2.703574 1.326967 2.080090 0.000000 15 H 3.769778 2.103089 2.427871 1.073987 0.000000 16 H 2.553305 2.099746 3.045006 1.070597 1.814670 16 16 H 0.000000 Interatomic angles: C1-C2-H3=151.8256 C2-C1-H4= 91.8976 C2-C1-H5=140.6976 H4-C1-H5=109.6888 C1-C2-H6= 92.458 H3-C2-H6=115.593 C1-C2-C7= 31.2142 H3-C2-C7=121.9551 H6-C2-C7=121.9158 C2-C7-H8=119.5825 C2-C1-H9=119.9936 H4-C1-H9= 90.3719 H5-C1-H9= 93.1167 C2-C1-C10= 97.1386 H4-C1-C10=106.1201 H5-C1-C10=107.1924 H9-C1-C10= 26.8386 C1-C10-H11=106.1191 C1-C10-C12=106.6076 H11-C10-C12=113.0477 C10-C12-H13=117.0839 C10-C12-C14=121.0379 H13-C12-C14=119.5855 C12-C14-H15=121.959 C12-C14-H16=121.9111 H15-C14-H16=115.5937 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.828428 1.226573 -0.233392 2 6 0 1.129452 -1.196470 -0.285258 3 1 0 1.375353 -2.130220 0.184960 4 1 0 0.836279 1.286766 -1.313340 5 1 0 1.278103 2.117019 0.184461 6 1 0 0.770726 -1.265774 -1.291612 7 6 0 1.411865 -0.029636 0.280049 8 1 0 1.828119 -0.006893 1.271506 9 1 0 -1.278684 2.116512 -0.184235 10 6 0 -0.828814 1.226347 0.233339 11 1 0 -0.836662 1.286552 1.313360 12 6 0 -1.411871 -0.030056 -0.280095 13 1 0 -1.828137 -0.007457 -1.271514 14 6 0 -1.129075 -1.196767 0.285287 15 1 0 -1.374707 -2.130655 -0.184781 16 1 0 -0.770303 -1.265797 1.291614 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5697874 3.9871429 2.4458221 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5211497487 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.650235658 A.U. after 8 cycles Convg = 0.4456D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 25 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.15D-15 Conv= 1.00D-12. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 56.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001450044 0.025999249 -0.005165074 2 6 0.001709205 -0.031519263 0.003932547 3 1 0.000137992 -0.003151171 0.000520687 4 1 0.000233478 0.000726836 -0.000079618 5 1 -0.000302439 0.000896936 -0.000057010 6 1 0.000541352 0.000097166 0.000023328 7 6 0.001421692 0.001249681 0.001801114 8 1 0.000118800 -0.000732681 -0.000149005 9 1 0.000194386 -0.000856335 0.000022831 10 6 0.001634549 -0.026479226 0.001596703 11 1 -0.000277325 -0.000739717 0.000118870 12 6 -0.001433212 -0.000770955 0.002019899 13 1 -0.000137565 0.000677200 -0.000327598 14 6 -0.001722190 0.031511738 -0.004025082 15 1 -0.000146926 0.003179299 -0.000275249 16 1 -0.000521752 -0.000088757 0.000042656 ------------------------------------------------------------------- Cartesian Forces: Max 0.031519263 RMS 0.008507033 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.019060( 1) 3 H 2 0.000524( 2) 1 0.000252( 16) 4 H 1 -0.000417( 3) 2 0.000191( 17) 3 -0.002373( 30) 0 5 H 1 -0.000465( 4) 2 0.001346( 18) 3 -0.000646( 31) 0 6 H 2 -0.000529( 5) 1 0.000093( 19) 4 -0.000295( 32) 0 7 C 2 -0.024586( 6) 1 -0.031475( 20) 4 0.003971( 33) 0 8 H 7 0.000219( 7) 2 0.000529( 21) 1 0.001195( 34) 0 9 H 1 -0.000772( 8) 7 0.001600( 22) 2 0.000620( 35) 0 10 C 1 0.007294( 9) 7 0.146202( 23) 2 0.063756( 36) 0 11 H 10 -0.000464( 10) 1 -0.001329( 24) 7 -0.000027( 37) 0 12 C 10 0.013380( 11) 1 0.146139( 25) 7 -0.016071( 38) 0 13 H 12 0.000243( 12) 10 -0.000100( 26) 1 -0.001309( 39) 0 14 C 12 -0.004414( 13) 10 0.042011( 27) 1 0.065673( 40) 0 15 H 14 0.000528( 14) 12 -0.001313( 28) 10 -0.005310( 41) 0 16 H 14 -0.000508( 15) 12 0.000160( 29) 10 -0.000227( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.146202371 RMS 0.036321073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 20 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.31418 B2 0.00107 0.39647 B3 0.00096 -0.00005 0.37696 B4 0.00700 0.00022 0.00361 0.37813 B5 -0.00100 0.00323 0.00058 -0.00011 0.40379 B6 -0.18054 0.00290 0.00529 -0.00766 0.00730 B7 0.00008 0.00123 -0.00033 0.00111 -0.00020 B8 0.00015 0.00005 0.00048 0.00069 0.00009 B9 0.04062 0.00029 0.00355 0.00276 -0.00321 B10 -0.00061 0.00001 -0.00068 0.00078 -0.00002 B11 -0.02429 0.00000 -0.00038 -0.00059 0.00166 B12 -0.00025 -0.00009 0.00041 0.00002 0.00017 B13 0.01254 -0.00033 0.00071 -0.00015 0.00129 B14 0.00009 0.00037 0.00001 0.00001 0.00056 B15 0.00177 0.00056 -0.00002 -0.00003 -0.00024 A1 0.01314 -0.00022 0.00105 0.00120 -0.02150 A2 0.01026 -0.00078 -0.00256 -0.01795 0.00209 A3 0.08210 0.00236 -0.01062 0.00240 -0.00012 A4 0.00158 -0.02290 0.00137 -0.00059 -0.00269 A5 0.47944 -0.03429 0.02851 -0.01074 0.03286 A6 -0.00564 -0.00188 -0.00412 0.00121 0.00538 A7 -0.00390 -0.00017 0.00264 0.00164 -0.00057 A8 0.06674 -0.00090 -0.00951 -0.00929 -0.00548 A9 -0.00584 0.00014 0.00255 -0.00018 -0.00015 A10 0.01485 0.00085 -0.00398 0.00323 -0.01058 A11 0.00041 0.00020 0.00079 -0.00024 0.00009 A12 -0.01718 0.00081 -0.00058 0.00019 0.00190 A13 -0.00026 -0.00033 0.00006 0.00000 -0.00017 A14 -0.00013 -0.00029 -0.00020 0.00007 0.00010 D1 -0.00134 0.00198 0.01101 0.00501 -0.00221 D2 -0.00414 -0.00030 -0.01187 -0.00505 0.00048 D3 0.01728 0.00095 -0.00220 -0.00026 -0.01382 D4 -0.00678 -0.00301 -0.00113 0.00733 0.01732 D5 -0.00134 -0.00088 0.00045 0.00009 0.00098 D6 -0.00145 -0.00006 -0.00037 -0.00040 -0.00011 D7 0.05949 0.00138 0.00806 -0.01010 -0.01893 D8 -0.00113 -0.00002 0.00066 -0.00005 -0.00013 D9 0.00282 0.00010 -0.00197 0.00063 -0.00819 D10 0.00140 0.00010 -0.00054 0.00014 -0.00088 D11 -0.01715 -0.00052 -0.00160 -0.00063 -0.00299 D12 -0.00097 -0.00016 -0.00001 0.00007 -0.00037 D13 0.00257 0.00003 0.00017 0.00008 -0.00019 B6 B7 B8 B9 B10 B6 0.79330 B7 0.01273 0.38940 B8 0.00070 0.00027 0.20786 B9 -0.04325 0.00002 -0.09931 0.26868 B10 0.00141 0.00041 -0.00067 0.00686 0.37679 B11 0.03092 -0.00033 -0.00730 0.04941 0.00484 B12 0.00004 -0.00006 0.00081 -0.00001 -0.00033 B13 -0.02209 -0.00006 0.00033 -0.00804 0.00165 B14 -0.00050 -0.00009 -0.00047 0.00111 -0.00005 B15 -0.00013 0.00017 0.00016 -0.00336 0.00058 A1 0.02286 -0.00201 0.00001 0.00056 0.00007 A2 0.02303 0.00465 -0.00018 -0.00339 0.00032 A3 -0.09290 -0.00125 0.00117 -0.02055 -0.00003 A4 0.03593 0.00509 0.00016 0.00852 -0.00016 A5 -0.16038 0.05071 -0.00154 0.00853 0.00098 A6 0.01273 0.00424 -0.00006 -0.00076 -0.00058 A7 -0.00189 -0.00100 0.69300 -0.21329 0.02157 A8 -0.05441 0.00166 -0.68096 0.49537 -0.02760 A9 0.00616 0.00094 0.00320 0.02830 -0.00726 A10 -0.00797 -0.00060 0.00339 0.32168 -0.00961 A11 0.00008 0.00004 0.00036 -0.00086 0.00409 A12 0.01976 0.00026 -0.00392 0.06853 -0.00390 A13 0.00028 0.00029 0.00006 0.00071 0.00058 A14 -0.00089 0.00019 0.00005 0.00291 0.00176 D1 0.00129 0.00008 0.00171 -0.01979 0.00014 D2 0.00879 -0.00047 -0.00145 0.01850 -0.00014 D3 -0.03050 -0.00195 0.00099 0.02607 0.00024 D4 0.03318 0.00368 0.00074 -0.04908 -0.00300 D5 0.00389 0.00479 -0.00037 -0.00138 0.00070 D6 0.00211 0.00053 -0.04353 0.01919 -0.03127 D7 -0.04962 -0.00041 0.04172 0.11274 0.03171 D8 0.00007 0.00006 0.00698 -0.01932 -0.00348 D9 0.00908 0.00078 -0.01050 -0.00815 -0.01639 D10 -0.00217 0.00005 0.00129 0.00000 0.00063 D11 0.02473 0.00080 0.00032 0.12019 -0.00111 D12 0.01037 0.00001 0.00006 -0.00207 -0.00173 D13 -0.00798 0.00069 0.00041 0.02347 -0.00162 B11 B12 B13 B14 B15 B11 0.34876 B12 0.00499 0.38948 B13 0.03336 0.00733 0.68648 B14 -0.00049 0.00123 0.00541 0.39649 B15 0.00074 -0.00019 0.00463 0.00323 0.40386 A1 -0.00013 0.00028 -0.00250 -0.00027 -0.00006 A2 0.00004 -0.00007 -0.00148 -0.00004 -0.00012 A3 -0.00134 -0.00018 -0.00162 -0.00011 -0.00026 A4 0.00057 0.00034 -0.00247 -0.00028 0.00006 A5 -0.02162 -0.00098 0.01081 -0.00078 0.00103 A6 -0.00021 -0.00006 -0.00070 -0.00023 0.00020 A7 0.05828 0.00305 0.00605 0.00351 -0.00132 A8 -0.05965 -0.00451 0.01643 -0.00274 -0.00939 A9 -0.02901 -0.00244 0.00582 0.00018 -0.00156 A10 -0.00654 -0.00122 0.01453 -0.00214 -0.00702 A11 0.03580 -0.00245 -0.04163 0.00150 -0.00481 A12 0.07118 -0.02424 0.02468 0.00790 -0.01334 A13 0.00594 -0.00215 0.03903 0.00065 -0.02174 A14 -0.00215 0.00537 0.04028 -0.02266 -0.00001 D1 -0.00010 -0.00046 0.00271 -0.00017 -0.00035 D2 0.00009 0.00050 0.00192 0.00005 0.00013 D3 0.00345 0.00076 -0.00737 0.00009 -0.00024 D4 0.00392 -0.00124 0.00139 -0.00005 0.00076 D5 -0.00101 -0.00003 0.00096 -0.00004 0.00085 D6 0.05113 -0.00239 0.01396 0.00235 0.00060 D7 -0.07749 0.00330 0.00102 -0.00275 -0.00488 D8 0.03489 0.00418 -0.00175 -0.00073 0.00182 D9 0.00279 -0.00504 0.01887 0.00242 -0.00972 D10 0.00622 -0.00579 -0.00893 0.00134 -0.00236 D11 0.02538 0.00561 0.03311 -0.00059 -0.01547 D12 -0.00848 -0.00028 -0.00023 0.00298 0.00140 D13 0.01209 -0.00081 -0.00609 -0.00291 -0.01197 A1 A2 A3 A4 A5 A1 0.26759 A2 0.00121 0.26866 A3 0.00622 0.05851 0.26524 A4 0.12020 0.00105 -0.00052 0.27291 A5 -0.16887 0.17737 -0.06877 0.13606 2.63316 A6 -0.00414 -0.01986 0.00698 0.01805 -0.26857 A7 -0.00016 0.00043 -0.00730 -0.00016 -0.00310 A8 0.01006 0.01526 0.05772 0.02419 -0.09604 A9 0.00037 -0.00433 0.00566 -0.00026 -0.01394 A10 0.00667 0.00979 -0.01685 0.02913 -0.17446 A11 0.00007 -0.00067 0.00068 0.00022 -0.00326 A12 0.00084 -0.00084 -0.00257 -0.00010 -0.03839 A13 0.00086 0.00003 -0.00021 -0.00016 -0.00054 A14 -0.00088 -0.00003 0.00014 -0.00098 -0.00071 D1 0.00329 -0.07062 -0.00799 0.00433 -0.02495 D2 0.00107 0.06924 0.00674 0.00099 0.00612 D3 0.00014 -0.00149 -0.00189 -0.00937 -0.01046 D4 -0.00332 0.07848 -0.03149 0.00378 0.13370 D5 -0.00595 0.00071 0.00193 0.00150 0.04089 D6 0.00003 -0.00160 0.00238 0.00009 0.00248 D7 0.00232 -0.00462 0.06882 0.03072 -0.12920 D8 -0.00001 0.00117 0.00021 -0.00019 -0.00074 D9 -0.00383 0.00443 -0.00353 0.00823 0.01682 D10 -0.00031 0.00031 -0.00058 0.00042 -0.00200 D11 0.00213 0.00060 -0.00095 0.00892 -0.04673 D12 0.00058 0.00032 -0.00064 0.00236 0.00938 D13 0.00013 -0.00058 -0.00117 -0.00016 0.00599 A6 A7 A8 A9 A10 A6 0.29616 A7 0.00118 4.23054 A8 -0.00238 -4.26962 5.56972 A9 -0.00159 -0.06125 0.03887 0.24449 A10 -0.00255 -0.09331 0.91919 0.03668 1.23440 A11 0.00025 -0.00900 0.00748 -0.01218 -0.01100 A12 -0.00273 0.05620 0.08498 0.00511 0.12281 A13 0.00018 0.00737 -0.00753 0.00037 -0.00178 A14 -0.00047 -0.00330 0.00880 0.00017 0.00316 D1 0.00178 -0.00789 0.04190 0.00435 -0.02279 D2 -0.00038 0.00703 -0.05870 -0.00463 0.00997 D3 0.00010 -0.00361 0.11209 0.00164 0.12348 D4 -0.01362 -0.00173 -0.05183 -0.03240 -0.08543 D5 -0.01959 0.00046 -0.01425 0.00059 -0.00850 D6 -0.00151 -0.14301 0.15865 0.09622 -0.11150 D7 -0.00098 0.14431 0.27050 -0.07152 0.48112 D8 0.00031 -0.12411 0.13830 -0.00934 -0.06064 D9 0.00145 0.16505 -0.23003 0.06913 -0.06826 D10 -0.00010 -0.00797 0.01659 -0.00838 0.01144 D11 -0.00065 -0.01236 0.40282 -0.00620 0.40675 D12 0.00051 -0.00267 -0.02147 0.00223 -0.02976 D13 0.00047 -0.00369 0.10945 0.00416 0.09774 A11 A12 A13 A14 D1 A11 0.29466 A12 0.14579 0.43548 A13 0.00393 0.02657 0.27026 A14 -0.01926 -0.01620 0.11793 0.27267 D1 -0.00087 -0.00307 0.00029 0.00128 0.12674 D2 0.00052 -0.00011 0.00022 -0.00011 -0.09443 D3 -0.00043 -0.00051 0.00046 0.00005 -0.00857 D4 -0.00035 0.00552 -0.00097 -0.00075 -0.07258 D5 0.00026 -0.00275 0.00021 -0.00043 0.01744 D6 -0.00740 0.04062 0.00754 0.00121 0.00035 D7 0.00678 -0.03004 -0.00822 -0.00363 0.06489 D8 0.01701 -0.00092 0.00050 0.00130 0.00135 D9 -0.02506 0.02870 0.00421 -0.00274 0.00521 D10 0.02440 0.02923 -0.00138 0.00217 -0.00025 D11 -0.02097 0.09990 0.00174 0.00404 -0.00212 D12 0.00649 -0.02502 -0.01218 -0.01247 -0.00034 D13 0.00958 0.02796 0.01596 0.00893 -0.00078 D2 D3 D4 D5 D6 D2 0.09401 D3 0.00056 0.16882 D4 0.04720 -0.16487 0.43840 D5 -0.00172 0.04408 -0.06639 0.09538 D6 -0.00027 0.00050 -0.00046 0.00058 0.63552 D7 -0.06866 0.12870 -0.32894 -0.00705 -0.64055 D8 -0.00122 -0.00042 -0.00049 -0.00036 0.18530 D9 0.00159 0.05279 -0.06164 -0.00116 0.20050 D10 0.00036 -0.00067 0.00104 -0.00124 -0.00170 D11 -0.00245 0.05977 -0.05341 -0.00451 0.00122 D12 0.00060 0.00045 0.00042 -0.00039 -0.00555 D13 0.00123 -0.00020 -0.00028 0.00038 -0.00099 D7 D8 D9 D10 D11 D7 1.21667 D8 -0.18329 0.24626 D9 -0.08147 -0.12864 0.35458 D10 0.00692 0.00322 -0.00335 0.10143 D11 0.22177 0.00725 0.11255 -0.08589 0.43203 D12 -0.00394 -0.00227 0.01158 -0.02888 0.02018 D13 0.05083 -0.00048 0.04456 -0.03702 0.14767 D12 D13 D12 0.10196 D13 -0.01415 0.12200 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 134.73356 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.61513 0.00000 0.00000 0.00000 0.00000 4.61513 B2 2.02955 0.00000 0.00000 0.00000 0.00000 2.02955 B3 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 B4 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 B5 2.02319 0.00000 0.00000 0.00000 0.00000 2.02319 B6 2.50760 0.00000 0.00000 0.00000 0.00000 2.50760 B7 2.03246 0.00000 0.00000 0.00000 0.00000 2.03246 B8 4.32344 0.00000 0.00000 0.00000 0.00000 4.32344 B9 3.25356 0.00000 0.00000 0.00000 0.00000 3.25356 B10 2.04417 0.00000 0.00000 0.00000 0.00000 2.04417 B11 2.79150 0.00000 0.00000 0.00000 0.00000 2.79150 B12 2.03240 0.00000 0.00000 0.00000 0.00000 2.03240 B13 2.50760 0.00000 0.00000 0.00000 0.00000 2.50760 B14 2.02954 0.00000 0.00000 0.00000 0.00000 2.02954 B15 2.02313 0.00000 0.00000 0.00000 0.00000 2.02314 A1 2.64986 0.00000 0.00000 0.00000 0.00000 2.64986 A2 1.60392 0.00000 0.00000 0.00000 0.00000 1.60392 A3 2.45564 0.00000 0.00000 0.00000 0.00000 2.45564 A4 1.61370 0.00000 0.00000 0.00000 0.00000 1.61370 A5 0.54479 0.00000 0.00000 0.00000 0.00000 0.54479 A6 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A7 2.32827 0.00000 0.00000 0.00000 0.00000 2.32827 A8 1.86068 0.00000 0.00000 0.00000 0.00000 1.86068 A9 1.85213 0.00000 0.00000 0.00000 0.00000 1.85213 A10 1.86065 0.00000 0.00000 0.00000 0.00000 1.86065 A11 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 A12 2.11251 0.00000 0.00000 0.00000 0.00000 2.11251 A13 2.12859 0.00000 0.00000 0.00000 0.00000 2.12859 A14 2.12775 0.00000 0.00000 0.00000 0.00000 2.12775 D1 2.87049 0.00000 0.00000 0.00000 0.00001 2.87050 D2 0.68994 0.00000 0.00000 0.00001 0.00001 0.68995 D3 -0.36184 0.00000 0.00000 0.00000 0.00000 -0.36184 D4 2.46294 0.00000 0.00000 0.00000 0.00000 2.46294 D5 2.83272 0.00000 0.00000 0.00000 0.00000 2.83272 D6 1.24523 0.00000 0.00000 0.00000 0.00000 1.24523 D7 1.27813 0.00000 0.00000 0.00000 0.00000 1.27813 D8 1.14983 0.00000 0.00000 0.00000 0.00000 1.14983 D9 -0.95784 0.00000 0.00000 0.00000 0.00000 -0.95784 D10 -1.56204 0.00000 0.00000 0.00000 0.00000 -1.56204 D11 1.27813 0.00000 0.00000 0.00000 0.00000 1.27813 D12 -2.91929 0.00000 0.00000 0.00000 0.00000 -2.91928 D13 0.37539 0.00000 0.00000 0.00000 0.00000 0.37539 Item Value Threshold Pt 20 Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in energy=-7.074535D-12 Optimization completed. -- Optimized point # 20 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4422 -DE/DX = 0.0191 ! ! B2 1.074 -DE/DX = 0.0005 ! ! B3 1.0817 -DE/DX = -0.0004 ! ! B4 1.0815 -DE/DX = -0.0005 ! ! B5 1.0706 -DE/DX = -0.0005 ! ! B6 1.327 -DE/DX = -0.0246 ! ! B7 1.0755 -DE/DX = 0.0002 ! ! B8 2.2879 -DE/DX = -0.0008 ! ! B9 1.7217 -DE/DX = 0.0073 ! ! B10 1.0817 -DE/DX = -0.0005 ! ! B11 1.4772 -DE/DX = 0.0134 ! ! B12 1.0755 -DE/DX = 0.0002 ! ! B13 1.327 -DE/DX = -0.0044 ! ! B14 1.074 -DE/DX = 0.0005 ! ! B15 1.0706 -DE/DX = -0.0005 ! ! A1 151.8258 -DE/DX = 0.0003 ! ! A2 91.8976 -DE/DX = 0.0002 ! ! A3 140.6976 -DE/DX = 0.0013 ! ! A4 92.458 -DE/DX = 0.0001 ! ! A5 31.2141 -DE/DX = -0.0315 ! ! A6 119.5825 -DE/DX = 0.0005 ! ! A7 133.3999 -DE/DX = 0.0016 ! ! A8 106.6091 -DE/DX = 0.1462 ! ! A9 106.1191 -DE/DX = -0.0013 ! ! A10 106.6076 -DE/DX = 0.1461 ! ! A11 117.0839 -DE/DX = -0.0001 ! ! A12 121.038 -DE/DX = 0.042 ! ! A13 121.9591 -DE/DX = -0.0013 ! ! A14 121.911 -DE/DX = 0.0002 ! ! D1 164.4674 -DE/DX = -0.0024 ! ! D2 39.5313 -DE/DX = -0.0006 ! ! D3 -20.7321 -DE/DX = -0.0003 ! ! D4 141.1161 -DE/DX = 0.004 ! ! D5 162.3029 -DE/DX = 0.0012 ! ! D6 71.3464 -DE/DX = 0.0006 ! ! D7 73.2312 -DE/DX = 0.0638 ! ! D8 65.8807 -DE/DX = 0.0 ! ! D9 -54.88 -DE/DX = -0.0161 ! ! D10 -89.498 -DE/DX = -0.0013 ! ! D11 73.2316 -DE/DX = 0.0657 ! ! D12 -167.2627 -DE/DX = -0.0053 ! ! D13 21.5081 -DE/DX = -0.0002 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.75605 NET REACTION COORDINATE UP TO THIS POINT = 1.99524 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.444492( 1) 3 3 H 2 1.074484( 2) 1 151.859( 16) 4 4 H 1 1.081760( 3) 2 91.769( 17) 3 164.680( 30) 0 5 5 H 1 1.081940( 4) 2 140.349( 18) 3 40.569( 31) 0 6 6 H 2 1.070148( 5) 1 92.361( 19) 4 -21.434( 32) 0 7 7 C 2 1.325703( 6) 1 31.231( 20) 4 140.994( 33) 0 8 8 H 7 1.075874( 7) 2 119.621( 21) 1 162.592( 34) 0 9 9 H 1 2.279400( 8) 7 133.710( 22) 2 71.622( 35) 0 10 10 C 1 1.708518( 9) 7 106.815( 23) 2 73.516( 36) 0 11 11 H 10 1.081662( 10) 1 106.393( 24) 7 65.836( 37) 0 12 12 C 10 1.480168( 11) 1 106.816( 25) 7 -54.924( 38) 0 13 13 H 12 1.075920( 12) 10 117.067( 26) 1 -89.503( 39) 0 14 14 C 12 1.325700( 13) 10 121.095( 27) 1 73.518( 40) 0 15 15 H 14 1.074490( 14) 12 122.014( 28) 10 -167.093( 41) 0 16 16 H 14 1.070186( 15) 12 121.942( 29) 10 20.820( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.444492 3 1 0 0.506765 0.000000 3.391965 4 1 0 -1.042824 -0.285671 -0.033398 5 1 0 0.524441 -0.449015 -0.833031 6 1 0 -1.063156 0.113890 2.488583 7 6 0 0.629452 -0.276128 1.310899 8 1 0 1.693169 -0.437204 1.318913 9 1 0 -0.462976 1.910563 -1.153718 10 6 0 0.043460 1.693448 -0.222213 11 1 0 1.087415 1.963500 -0.307202 12 6 0 -0.611624 2.297373 0.959750 13 1 0 -1.674898 2.452256 0.904397 14 6 0 -0.005867 2.325304 2.138630 15 1 0 -0.531547 2.568912 3.043530 16 1 0 1.055919 2.229463 2.232026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.444492 0.000000 3 H 3.429612 1.074484 0.000000 4 H 1.081760 2.703522 3.770405 0.000000 5 H 1.081940 3.349449 4.248826 1.767036 0.000000 6 H 2.708564 1.070148 1.814861 2.553518 3.724305 7 C 1.480173 1.325703 2.102887 2.145631 2.153451 8 H 2.190320 2.079638 2.428219 3.055710 2.448862 9 H 2.279400 4.100209 5.025324 2.532742 2.577875 10 C 1.708518 3.159268 4.018047 2.265519 2.279164 11 H 2.265431 3.551003 4.228041 3.109929 2.532521 12 C 2.563811 2.802939 3.527661 2.800785 3.470930 13 H 3.104316 3.345256 4.118399 2.962300 4.033996 14 C 3.159242 2.345341 2.690851 3.551081 4.099859 15 H 4.018075 2.690854 2.792634 4.228183 5.025009 16 H 3.326771 2.476007 2.572457 3.982809 4.105031 6 7 8 9 10 6 H 0.000000 7 C 2.098565 0.000000 8 H 3.044529 1.075874 0.000000 9 H 4.105436 3.471218 4.034213 0.000000 10 C 3.326864 2.563796 3.104237 1.082274 0.000000 11 H 3.982766 2.800699 2.962190 1.767230 1.081662 12 C 2.703482 2.878626 3.594298 2.153710 1.480168 13 H 2.889953 3.594350 4.456981 2.449087 2.190387 14 C 2.476021 2.802895 3.345162 3.349703 2.444433 15 H 2.572491 3.527631 4.118300 4.249119 3.429598 16 H 3.005320 2.703393 2.889805 3.724513 2.708445 11 12 13 14 15 11 H 0.000000 12 C 2.145547 0.000000 13 H 3.055688 1.075920 0.000000 14 C 2.703379 1.325700 2.079691 0.000000 15 H 3.770274 2.102922 2.428322 1.074490 0.000000 16 H 2.553312 2.098570 3.044601 1.070186 1.814887 16 16 H 0.000000 Interatomic angles: C1-C2-H3=151.8595 C2-C1-H4= 91.7692 C2-C1-H5=140.3487 H4-C1-H5=109.5062 C1-C2-H6= 92.3613 H3-C2-H6=115.6087 C1-C2-C7= 31.2305 H3-C2-C7=122.0106 H6-C2-C7=121.9447 C2-C7-H8=119.6207 C2-C1-H9=120.4077 H4-C1-H9= 90.5683 H5-C1-H9= 93.2448 C2-C1-C10= 97.4732 H4-C1-C10=106.3949 H5-C1-C10=107.3903 H9-C1-C10= 26.943 C1-C10-H11=106.3934 C1-C10-C12=106.8158 H11-C10-C12=112.8315 C10-C12-H13=117.0665 C10-C12-C14=121.0955 H13-C12-C14=119.6223 C12-C14-H15=122.0139 C12-C14-H16=121.9424 H15-C14-H16=115.6076 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.821820 1.227116 0.232023 2 6 0 -1.137363 -1.196304 0.286882 3 1 0 -1.384860 -2.130424 -0.182885 4 1 0 -0.834234 1.286870 1.312060 5 1 0 -1.275070 2.116983 -0.184266 6 1 0 -0.771031 -1.265769 1.289973 7 6 0 -1.411722 -0.029974 -0.280473 8 1 0 -1.830235 -0.005995 -1.271319 9 1 0 1.276325 2.116595 0.184282 10 6 0 0.822461 1.226661 -0.232063 11 1 0 0.834877 1.286326 -1.312007 12 6 0 1.411714 -0.030701 0.280498 13 1 0 1.830280 -0.006935 1.271378 14 6 0 1.136715 -1.196868 -0.286872 15 1 0 1.383727 -2.131166 0.182809 16 1 0 0.770308 -1.266075 -1.289994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5688607 3.9809122 2.4430861 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4892913122 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.651971898 A.U. after 13 cycles Convg = 0.2425D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 26 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.44D-15 Conv= 1.00D-12. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 55.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000987274 0.024250965 -0.004828936 2 6 0.001825309 -0.030807237 0.004511888 3 1 -0.000045962 -0.003319593 0.000205739 4 1 0.000127882 0.000765198 -0.000058054 5 1 -0.000329746 0.000976291 0.000038607 6 1 0.000210464 0.000007962 0.000085763 7 6 0.001725351 0.001110834 0.001264391 8 1 -0.000138991 -0.000715700 -0.000180468 9 1 0.000437311 -0.000978451 0.000500362 10 6 0.000842583 -0.024649515 0.001432987 11 1 -0.000064489 -0.000733843 0.000127788 12 6 -0.001787979 -0.000744815 0.001469740 13 1 0.000180715 0.000638891 -0.000355591 14 6 -0.001803819 0.030923382 -0.003629915 15 1 0.000049355 0.003257092 -0.000664362 16 1 -0.000240711 0.000018539 0.000080062 ------------------------------------------------------------------- Cartesian Forces: Max 0.030923382 RMS 0.008173811 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.018698( 1) 3 H 2 0.000160( 2) 1 0.000279( 16) 4 H 1 -0.000324( 3) 2 0.000139( 17) 3 -0.002491( 30) 0 5 H 1 -0.000595( 4) 2 0.001343( 18) 3 -0.000688( 31) 0 6 H 2 -0.000205( 5) 1 0.000191( 19) 4 -0.000061( 32) 0 7 C 2 -0.023878( 6) 1 -0.031875( 20) 4 0.003991( 33) 0 8 H 7 -0.000032( 7) 2 0.000592( 21) 1 0.001222( 34) 0 9 H 1 -0.001162( 8) 7 -0.000051( 22) 2 0.000683( 35) 0 10 C 1 0.008761( 9) 7 0.146866( 23) 2 0.062899( 36) 0 11 H 10 -0.000255( 10) 1 -0.001435( 24) 7 -0.000057( 37) 0 12 C 10 0.013029( 11) 1 0.145075( 25) 7 -0.016576( 38) 0 13 H 12 -0.000068( 12) 10 -0.000165( 26) 1 -0.001350( 39) 0 14 C 12 -0.003939( 13) 10 0.041836( 27) 1 0.065000( 40) 0 15 H 14 0.000155( 14) 12 -0.001393( 28) 10 -0.005594( 41) 0 16 H 14 -0.000233( 15) 12 0.000203( 29) 10 -0.000018( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.146865815 RMS 0.036215881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 21 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.31112 B2 0.00105 0.39525 B3 0.00103 -0.00005 0.37666 B4 0.00698 0.00022 0.00366 0.37711 B5 -0.00111 0.00324 0.00058 -0.00012 0.40494 B6 -0.18041 0.00298 0.00518 -0.00759 0.00743 B7 0.00008 0.00123 -0.00033 0.00111 -0.00019 B8 0.00023 0.00005 0.00048 0.00069 0.00009 B9 0.04042 0.00030 0.00368 0.00290 -0.00331 B10 -0.00057 0.00001 -0.00070 0.00079 -0.00002 B11 -0.02225 0.00001 -0.00035 -0.00060 0.00161 B12 -0.00024 -0.00009 0.00041 0.00002 0.00016 B13 0.01178 -0.00032 0.00068 -0.00016 0.00134 B14 0.00009 0.00035 0.00001 0.00001 0.00055 B15 0.00172 0.00055 -0.00002 -0.00003 -0.00023 A1 0.01295 -0.00022 0.00107 0.00119 -0.02143 A2 0.01035 -0.00079 -0.00264 -0.01786 0.00210 A3 0.08206 0.00236 -0.01034 0.00225 -0.00012 A4 0.00159 -0.02294 0.00136 -0.00059 -0.00265 A5 0.47287 -0.03433 0.02847 -0.01044 0.03313 A6 -0.00572 -0.00187 -0.00411 0.00120 0.00538 A7 -0.00429 -0.00018 0.00268 0.00171 -0.00057 A8 0.06960 -0.00080 -0.00971 -0.00955 -0.00593 A9 -0.00547 0.00014 0.00267 -0.00022 -0.00016 A10 0.01959 0.00091 -0.00392 0.00340 -0.01109 A11 0.00041 0.00020 0.00081 -0.00023 0.00009 A12 -0.01525 0.00080 -0.00056 0.00019 0.00185 A13 -0.00022 -0.00032 0.00007 0.00000 -0.00017 A14 -0.00005 -0.00030 -0.00021 0.00007 0.00008 D1 -0.00122 0.00184 0.01123 0.00495 -0.00237 D2 -0.00361 -0.00029 -0.01208 -0.00499 0.00047 D3 0.01705 0.00114 -0.00221 -0.00028 -0.01362 D4 -0.00730 -0.00306 -0.00164 0.00759 0.01725 D5 -0.00144 -0.00087 0.00041 0.00011 0.00098 D6 -0.00133 -0.00006 -0.00040 -0.00038 -0.00012 D7 0.06069 0.00143 0.00855 -0.01047 -0.01920 D8 -0.00115 -0.00002 0.00066 -0.00004 -0.00013 D9 0.00318 0.00017 -0.00192 0.00062 -0.00818 D10 0.00135 0.00010 -0.00053 0.00015 -0.00087 D11 -0.01437 -0.00044 -0.00156 -0.00062 -0.00313 D12 -0.00090 -0.00017 -0.00001 0.00010 -0.00039 D13 0.00243 0.00005 0.00017 0.00008 -0.00017 B6 B7 B8 B9 B10 B6 0.80011 B7 0.01272 0.38862 B8 0.00057 0.00028 0.20891 B9 -0.04293 0.00004 -0.10022 0.27495 B10 0.00136 0.00041 -0.00064 0.00699 0.37688 B11 0.02855 -0.00032 -0.00710 0.04922 0.00488 B12 0.00003 -0.00006 0.00082 0.00001 -0.00033 B13 -0.02021 -0.00006 0.00023 -0.00788 0.00163 B14 -0.00048 -0.00009 -0.00046 0.00112 -0.00005 B15 -0.00003 0.00016 0.00015 -0.00345 0.00058 A1 0.02309 -0.00201 0.00000 0.00052 0.00006 A2 0.02311 0.00464 -0.00014 -0.00380 0.00029 A3 -0.09304 -0.00123 0.00121 -0.02123 -0.00002 A4 0.03618 0.00510 0.00016 0.00848 -0.00017 A5 -0.15780 0.05053 -0.00132 0.00852 0.00104 A6 0.01288 0.00433 -0.00009 -0.00072 -0.00060 A7 -0.00141 -0.00101 0.68443 -0.21050 0.02180 A8 -0.05950 0.00171 -0.67192 0.48701 -0.02782 A9 0.00559 0.00093 0.00324 0.02844 -0.00692 A10 -0.01415 -0.00059 0.00368 0.31669 -0.00957 A11 0.00007 0.00004 0.00038 -0.00088 0.00407 A12 0.01796 0.00029 -0.00382 0.06800 -0.00391 A13 0.00010 0.00029 0.00005 0.00080 0.00060 A14 -0.00097 0.00021 0.00005 0.00319 0.00175 D1 0.00121 0.00008 0.00175 -0.01992 0.00017 D2 0.00819 -0.00048 -0.00145 0.01885 -0.00017 D3 -0.02948 -0.00192 0.00098 0.02528 0.00023 D4 0.03318 0.00362 0.00071 -0.04843 -0.00315 D5 0.00372 0.00470 -0.00037 -0.00134 0.00070 D6 0.00193 0.00052 -0.04297 0.01906 -0.03090 D7 -0.05254 -0.00045 0.04128 0.11005 0.03153 D8 0.00010 0.00005 0.00701 -0.01959 -0.00352 D9 0.00834 0.00074 -0.01067 -0.00827 -0.01621 D10 -0.00213 0.00005 0.00116 0.00011 0.00065 D11 0.02092 0.00078 0.00027 0.11790 -0.00105 D12 0.00951 0.00002 0.00010 -0.00167 -0.00171 D13 -0.00751 0.00067 0.00039 0.02278 -0.00163 B11 B12 B13 B14 B15 B11 0.34500 B12 0.00495 0.38851 B13 0.03170 0.00735 0.69178 B14 -0.00051 0.00123 0.00548 0.39524 B15 0.00066 -0.00019 0.00465 0.00325 0.40485 A1 -0.00012 0.00027 -0.00243 -0.00026 -0.00005 A2 0.00003 -0.00008 -0.00146 -0.00004 -0.00011 A3 -0.00147 -0.00020 -0.00157 -0.00011 -0.00026 A4 0.00059 0.00035 -0.00237 -0.00028 0.00004 A5 -0.02030 -0.00099 0.01008 -0.00076 0.00100 A6 -0.00020 -0.00006 -0.00069 -0.00022 0.00019 A7 0.05801 0.00304 0.00636 0.00352 -0.00130 A8 -0.05469 -0.00449 0.01339 -0.00269 -0.00992 A9 -0.02871 -0.00243 0.00553 0.00019 -0.00155 A10 -0.00328 -0.00118 0.01071 -0.00204 -0.00748 A11 0.03569 -0.00260 -0.04173 0.00151 -0.00483 A12 0.07080 -0.02429 0.02275 0.00790 -0.01361 A13 0.00600 -0.00216 0.03907 0.00060 -0.02176 A14 -0.00203 0.00537 0.04035 -0.02275 -0.00009 D1 -0.00027 -0.00046 0.00241 -0.00018 -0.00036 D2 0.00026 0.00051 0.00180 0.00005 0.00013 D3 0.00325 0.00074 -0.00692 0.00011 -0.00021 D4 0.00396 -0.00121 0.00152 -0.00007 0.00074 D5 -0.00098 -0.00004 0.00095 -0.00004 0.00083 D6 0.05069 -0.00236 0.01366 0.00232 0.00059 D7 -0.07443 0.00323 -0.00035 -0.00264 -0.00499 D8 0.03487 0.00416 -0.00174 -0.00074 0.00182 D9 0.00276 -0.00504 0.01872 0.00249 -0.00971 D10 0.00629 -0.00572 -0.00866 0.00133 -0.00234 D11 0.02654 0.00547 0.03087 -0.00053 -0.01580 D12 -0.00763 -0.00029 -0.00042 0.00274 0.00116 D13 0.01188 -0.00080 -0.00550 -0.00264 -0.01179 A1 A2 A3 A4 A5 A1 0.26713 A2 0.00123 0.26884 A3 0.00625 0.05672 0.26603 A4 0.11988 0.00104 -0.00055 0.27322 A5 -0.16844 0.17791 -0.06950 0.13669 2.60873 A6 -0.00414 -0.01988 0.00698 0.01807 -0.26808 A7 -0.00015 0.00040 -0.00738 -0.00017 -0.00403 A8 0.00966 0.01596 0.05899 0.02414 -0.08729 A9 0.00036 -0.00456 0.00574 -0.00027 -0.01359 A10 0.00652 0.00965 -0.01751 0.02903 -0.16815 A11 0.00009 -0.00068 0.00065 0.00023 -0.00322 A12 0.00094 -0.00085 -0.00256 -0.00006 -0.03562 A13 0.00082 0.00003 -0.00024 -0.00017 -0.00077 A14 -0.00087 -0.00003 0.00012 -0.00098 -0.00058 D1 0.00365 -0.07151 -0.00740 0.00529 -0.02576 D2 0.00109 0.07012 0.00611 0.00098 0.00625 D3 -0.00058 -0.00156 -0.00194 -0.00950 -0.01051 D4 -0.00292 0.07977 -0.03168 0.00298 0.13423 D5 -0.00636 0.00066 0.00182 0.00163 0.03967 D6 0.00002 -0.00163 0.00235 0.00008 0.00266 D7 0.00210 -0.00554 0.07058 0.03044 -0.12825 D8 -0.00001 0.00128 0.00020 -0.00019 -0.00072 D9 -0.00392 0.00447 -0.00363 0.00804 0.01379 D10 -0.00033 0.00029 -0.00061 0.00038 -0.00197 D11 0.00203 0.00058 -0.00099 0.00881 -0.04551 D12 0.00053 0.00031 -0.00074 0.00227 0.00867 D13 0.00012 -0.00058 -0.00120 -0.00016 0.00558 A6 A7 A8 A9 A10 A6 0.29601 A7 0.00126 4.14972 A8 -0.00251 -4.18977 5.48213 A9 -0.00158 -0.06206 0.04022 0.24682 A10 -0.00249 -0.09478 0.91452 0.03784 1.22746 A11 0.00024 -0.00904 0.00753 -0.01228 -0.01092 A12 -0.00267 0.05582 0.08782 0.00546 0.12157 A13 0.00017 0.00734 -0.00712 0.00035 -0.00111 A14 -0.00045 -0.00330 0.01019 0.00019 0.00435 D1 0.00169 -0.00793 0.04429 0.00435 -0.02210 D2 -0.00031 0.00701 -0.05863 -0.00462 0.01055 D3 0.00026 -0.00356 0.10885 0.00156 0.11931 D4 -0.01354 -0.00161 -0.05117 -0.03263 -0.08266 D5 -0.01908 0.00046 -0.01420 0.00060 -0.00835 D6 -0.00154 -0.13879 0.15475 0.09621 -0.11113 D7 -0.00100 0.13973 0.26937 -0.07097 0.47651 D8 0.00032 -0.12455 0.13865 -0.00951 -0.06139 D9 0.00138 0.16531 -0.23232 0.06958 -0.07042 D10 -0.00009 -0.00758 0.01603 -0.00804 0.01145 D11 -0.00067 -0.01239 0.39883 -0.00570 0.40159 D12 0.00050 -0.00290 -0.01911 0.00229 -0.02541 D13 0.00045 -0.00368 0.10591 0.00408 0.09499 A11 A12 A13 A14 D1 A11 0.29449 A12 0.14613 0.43296 A13 0.00385 0.02684 0.27039 A14 -0.01915 -0.01584 0.11832 0.27309 D1 -0.00091 -0.00281 0.00025 0.00124 0.12867 D2 0.00058 -0.00009 0.00023 -0.00009 -0.09661 D3 -0.00040 -0.00042 0.00041 0.00006 -0.00875 D4 -0.00032 0.00498 -0.00088 -0.00073 -0.07276 D5 0.00025 -0.00269 0.00023 -0.00039 0.01737 D6 -0.00733 0.04022 0.00745 0.00116 0.00030 D7 0.00670 -0.02672 -0.00807 -0.00289 0.06616 D8 0.01694 -0.00092 0.00050 0.00129 0.00135 D9 -0.02494 0.03098 0.00382 -0.00215 0.00470 D10 0.02403 0.02871 -0.00119 0.00195 -0.00026 D11 -0.02041 0.10089 0.00153 0.00557 -0.00182 D12 0.00643 -0.02281 -0.01171 -0.01118 -0.00037 D13 0.00945 0.02795 0.01465 0.00868 -0.00083 D2 D3 D4 D5 D6 D2 0.09621 D3 0.00052 0.16761 D4 0.04784 -0.16336 0.43761 D5 -0.00156 0.04447 -0.06642 0.09523 D6 -0.00023 0.00045 -0.00039 0.00060 0.62562 D7 -0.06945 0.12416 -0.32711 -0.00688 -0.63054 D8 -0.00123 -0.00043 -0.00049 -0.00034 0.18319 D9 0.00144 0.05017 -0.05837 -0.00114 0.19812 D10 0.00036 -0.00068 0.00109 -0.00120 -0.00173 D11 -0.00233 0.05703 -0.05130 -0.00442 0.00119 D12 0.00067 0.00034 0.00053 -0.00038 -0.00556 D13 0.00121 -0.00029 -0.00007 0.00040 -0.00108 D7 D8 D9 D10 D11 D7 1.19936 D8 -0.18117 0.24558 D9 -0.08641 -0.12816 0.34555 D10 0.00680 0.00318 -0.00334 0.10145 D11 0.21644 0.00719 0.10512 -0.08662 0.42306 D12 -0.00326 -0.00227 0.01042 -0.02916 0.02135 D13 0.04854 -0.00053 0.04235 -0.03744 0.14420 D12 D13 D12 0.10094 D13 -0.01407 0.12092 ANGLE THETA= 134.71781 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 118 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.61942 0.00002 0.00000 0.00006 0.00006 4.61948 B2 2.03048 -0.00038 0.00000 -0.00052 -0.00052 2.02996 B3 2.04423 0.00009 0.00000 0.00011 0.00011 2.04434 B4 2.04457 -0.00014 0.00000 -0.00021 -0.00021 2.04436 B5 2.02229 0.00035 0.00000 0.00046 0.00046 2.02275 B6 2.50522 0.00014 0.00000 0.00017 0.00017 2.50538 B7 2.03311 -0.00025 0.00000 -0.00035 -0.00035 2.03276 B8 4.30744 -0.00036 0.00000 -0.00037 -0.00037 4.30707 B9 3.22863 0.00032 0.00000 0.00041 0.00041 3.22904 B10 2.04404 0.00022 0.00000 0.00029 0.00029 2.04433 B11 2.79711 -0.00007 0.00000 -0.00015 -0.00015 2.79697 B12 2.03320 -0.00032 0.00000 -0.00043 -0.00043 2.03276 B13 2.50521 0.00017 0.00000 0.00017 0.00017 2.50538 B14 2.03049 -0.00038 0.00000 -0.00053 -0.00053 2.02996 B15 2.02236 0.00029 0.00000 0.00039 0.00039 2.02275 A1 2.65045 -0.00002 0.00000 -0.00002 -0.00002 2.65042 A2 1.60168 -0.00001 0.00000 0.00000 0.00000 1.60167 A3 2.44955 0.00003 0.00000 0.00009 0.00009 2.44963 A4 1.61201 0.00000 0.00000 -0.00001 -0.00001 1.61200 A5 0.54508 -0.00017 0.00000 -0.00006 -0.00006 0.54501 A6 2.08777 -0.00002 0.00000 -0.00004 -0.00004 2.08773 A7 2.33368 -0.00033 0.00000 -0.00017 -0.00017 2.33350 A8 1.86427 0.00032 0.00000 -0.00004 -0.00004 1.86423 A9 1.85692 -0.00014 0.00000 -0.00022 -0.00022 1.85669 A10 1.86429 0.00008 0.00000 -0.00006 -0.00006 1.86423 A11 2.04320 -0.00001 0.00000 0.00001 0.00001 2.04321 A12 2.11351 0.00013 0.00000 0.00006 0.00006 2.11358 A13 2.12955 -0.00005 0.00000 -0.00005 -0.00005 2.12949 A14 2.12830 -0.00005 0.00000 -0.00010 -0.00010 2.12820 D1 2.87421 -0.00010 0.00000 -0.00051 -0.00051 2.87370 D2 0.70807 -0.00023 0.00000 -0.00101 -0.00101 0.70706 D3 -0.37410 0.00013 0.00000 0.00032 0.00032 -0.37378 D4 2.46081 0.00014 0.00000 0.00030 0.00030 2.46111 D5 2.83776 0.00006 0.00000 0.00018 0.00018 2.83794 D6 1.25004 0.00007 0.00000 0.00012 0.00012 1.25016 D7 1.28309 0.00008 0.00000 0.00006 0.00006 1.28315 D8 1.14906 -0.00004 0.00000 -0.00005 -0.00005 1.14902 D9 -0.95860 -0.00003 0.00000 -0.00003 -0.00003 -0.95862 D10 -1.56211 -0.00007 0.00000 -0.00012 -0.00012 -1.56224 D11 1.28313 0.00008 0.00000 0.00004 0.00004 1.28317 D12 -2.91632 -0.00024 0.00000 -0.00043 -0.00043 -2.91675 D13 0.36338 0.00002 0.00000 0.00001 0.00001 0.36339 Item Value Threshold Pt 21 Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000190 0.000300 YES Maximum Displacement 0.001006 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in energy=-4.421743D-07 Optimization completed. -- Optimized point # 21 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4445 -DE/DX = 0.0187 ! ! B2 1.0742 -DE/DX = 0.0002 ! ! B3 1.0818 -DE/DX = -0.0003 ! ! B4 1.0818 -DE/DX = -0.0006 ! ! B5 1.0704 -DE/DX = -0.0002 ! ! B6 1.3258 -DE/DX = -0.0239 ! ! B7 1.0757 -DE/DX = 0.0 ! ! B8 2.2792 -DE/DX = -0.0012 ! ! B9 1.7087 -DE/DX = 0.0088 ! ! B10 1.0818 -DE/DX = -0.0003 ! ! B11 1.4801 -DE/DX = 0.013 ! ! B12 1.0757 -DE/DX = -0.0001 ! ! B13 1.3258 -DE/DX = -0.0039 ! ! B14 1.0742 -DE/DX = 0.0002 ! ! B15 1.0704 -DE/DX = -0.0002 ! ! A1 151.8582 -DE/DX = 0.0003 ! ! A2 91.7692 -DE/DX = 0.0001 ! ! A3 140.3537 -DE/DX = 0.0013 ! ! A4 92.361 -DE/DX = 0.0002 ! ! A5 31.2269 -DE/DX = -0.0319 ! ! A6 119.6182 -DE/DX = 0.0006 ! ! A7 133.6999 -DE/DX = -0.0001 ! ! A8 106.8125 -DE/DX = 0.1469 ! ! A9 106.3808 -DE/DX = -0.0014 ! ! A10 106.8122 -DE/DX = 0.1451 ! ! A11 117.0671 -DE/DX = -0.0002 ! ! A12 121.099 -DE/DX = 0.0418 ! ! A13 122.0109 -DE/DX = -0.0014 ! ! A14 121.9368 -DE/DX = 0.0002 ! ! D1 164.6508 -DE/DX = -0.0025 ! ! D2 40.5118 -DE/DX = -0.0007 ! ! D3 -21.4157 -DE/DX = -0.0001 ! ! D4 141.0111 -DE/DX = 0.004 ! ! D5 162.602 -DE/DX = 0.0012 ! ! D6 71.6287 -DE/DX = 0.0007 ! ! D7 73.5192 -DE/DX = 0.0629 ! ! D8 65.8338 -DE/DX = -0.0001 ! ! D9 -54.9251 -DE/DX = -0.0166 ! ! D10 -89.5095 -DE/DX = -0.0014 ! ! D11 73.5202 -DE/DX = 0.065 ! ! D12 -167.1174 -DE/DX = -0.0056 ! ! D13 20.8209 -DE/DX = 0.0 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.24966 NET REACTION COORDINATE UP TO THIS POINT = 2.09522 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.446969( 1) 3 3 H 2 1.073180( 2) 1 151.889( 16) 4 4 H 1 1.082249( 3) 2 91.640( 17) 3 164.771( 30) 0 5 5 H 1 1.081651( 4) 2 140.020( 18) 3 41.361( 31) 0 6 6 H 2 1.071274( 5) 1 92.259( 19) 4 -22.056( 32) 0 7 7 C 2 1.324867( 6) 1 31.231( 20) 4 140.945( 33) 0 8 8 H 7 1.075006( 7) 2 119.645( 21) 1 162.923( 34) 0 9 9 H 1 2.269501( 8) 7 133.963( 22) 2 71.926( 35) 0 10 10 C 1 1.696241( 9) 7 107.014( 23) 2 73.812( 36) 0 11 11 H 10 1.082586( 10) 1 106.609( 24) 7 65.778( 37) 0 12 12 C 10 1.482838( 11) 1 107.009( 25) 7 -54.972( 38) 0 13 13 H 12 1.074842( 12) 10 117.052( 26) 1 -89.540( 39) 0 14 14 C 12 1.324882( 13) 10 121.170( 27) 1 73.810( 40) 0 15 15 H 14 1.073158( 14) 12 122.057( 28) 10 -167.027( 41) 0 16 16 H 14 1.071144( 15) 12 121.945( 29) 10 20.135( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.446969 3 1 0 0.505658 0.000000 3.393554 4 1 0 -1.043815 -0.284170 -0.030980 5 1 0 0.521626 -0.459245 -0.828836 6 1 0 -1.062853 0.127238 2.489186 7 6 0 0.628385 -0.277484 1.314094 8 1 0 1.690010 -0.446367 1.322481 9 1 0 -0.451217 1.896859 -1.161448 10 6 0 0.052305 1.679712 -0.230361 11 1 0 1.097617 1.947840 -0.316516 12 6 0 -0.600723 2.299641 0.947795 13 1 0 -1.661691 2.461683 0.889709 14 6 0 0.004871 2.339634 2.125492 15 1 0 -0.518971 2.593614 3.027019 16 1 0 1.066237 2.231304 2.220970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.446969 0.000000 3 H 3.431020 1.073180 0.000000 4 H 1.082249 2.703800 3.769491 0.000000 5 H 1.081651 3.348715 4.247321 1.765738 0.000000 6 H 2.709592 1.071274 1.815020 2.553597 3.723413 7 C 1.482804 1.324867 2.101480 2.146049 2.153272 8 H 2.191878 2.078425 2.427195 3.054826 2.448152 9 H 2.269501 4.101505 5.026105 2.527057 2.570657 10 C 1.696241 3.161054 4.019916 2.257889 2.270147 11 H 2.258102 3.554671 4.231916 3.106305 2.527508 12 C 2.558815 2.810114 3.534709 2.798287 3.468074 13 H 3.100433 3.353529 4.126321 2.961274 4.031388 14 C 3.160953 2.361622 2.707888 3.554498 4.102293 15 H 4.019827 2.707882 2.812658 4.231839 5.026968 16 H 3.323897 2.483275 2.582232 3.981358 4.103288 6 7 8 9 10 6 H 0.000000 7 C 2.098792 0.000000 8 H 3.044417 1.075006 0.000000 9 H 4.102778 3.467220 4.030566 0.000000 10 C 3.324107 2.558872 3.100581 1.080560 0.000000 11 H 3.981731 2.798416 2.961328 1.765048 1.082586 12 C 2.703476 2.878621 3.595609 2.152555 1.482838 13 H 2.892502 3.595496 4.458469 2.447758 2.191761 14 C 2.483344 2.810061 3.353554 3.347841 2.446996 15 H 2.582263 3.534650 4.126322 4.246566 3.431050 16 H 3.005338 2.703361 2.892456 3.722267 2.709490 11 12 13 14 15 11 H 0.000000 12 C 2.146300 0.000000 13 H 3.054962 1.074842 0.000000 14 C 2.703886 1.324882 2.078336 0.000000 15 H 3.769563 2.101494 2.427202 1.073158 0.000000 16 H 2.553462 2.098666 3.044162 1.071144 1.814902 16 16 H 0.000000 Interatomic angles: C1-C2-H3=151.8892 C2-C1-H4= 91.6404 C2-C1-H5=140.0201 H4-C1-H5=109.3724 C1-C2-H6= 92.2585 H3-C2-H6=115.6399 C1-C2-C7= 31.2308 H3-C2-C7=122.0554 H6-C2-C7=121.9478 C2-C7-H8=119.6453 C2-C1-H9=120.7814 H4-C1-H9= 90.7479 H5-C1-H9= 93.3592 C2-C1-C10= 97.8053 H4-C1-C10=106.6107 H5-C1-C10=107.548 H9-C1-C10= 26.997 C1-C10-H11=106.6092 C1-C10-C12=107.0085 H11-C10-C12=112.6383 C10-C12-H13=117.0518 C10-C12-C14=121.1702 H13-C12-C14=119.6486 C12-C14-H15=122.0573 C12-C14-H16=121.9447 H15-C14-H16=115.6409 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816302 1.227160 -0.230618 2 6 0 1.144982 -1.196952 -0.288115 3 1 0 1.394505 -2.129739 0.180244 4 1 0 0.832589 1.286269 -1.311129 5 1 0 1.272515 2.115828 0.184241 6 1 0 0.771159 -1.266498 -1.289638 7 6 0 1.411534 -0.030760 0.281285 8 1 0 1.831873 -0.005693 1.270388 9 1 0 -1.271656 2.115348 -0.183831 10 6 0 -0.816068 1.227427 0.230471 11 1 0 -0.832312 1.286555 1.311319 12 6 0 -1.411567 -0.030440 -0.281348 13 1 0 -1.831850 -0.005335 -1.270295 14 6 0 -1.145245 -1.196640 0.288181 15 1 0 -1.394986 -2.129424 -0.180018 16 1 0 -0.771458 -1.266089 1.289585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5682345 3.9733370 2.4400199 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4601282376 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.653645224 A.U. after 13 cycles Convg = 0.2346D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 25 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.14D-15 Conv= 1.00D-12. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 55.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001136836 0.022640476 -0.004121514 2 6 0.000432170 -0.029975775 0.003610091 3 1 0.000377929 -0.003411664 0.001071482 4 1 0.000318026 0.000793735 -0.000037838 5 1 -0.000175341 0.000799731 -0.000239516 6 1 0.001070947 -0.000211608 0.000104043 7 6 0.000940307 0.001125891 0.001088355 8 1 0.000489854 -0.000827693 -0.000213070 9 1 -0.000201878 -0.000694472 -0.000673089 10 6 0.001743686 -0.022984973 0.002802282 11 1 -0.000537948 -0.000839559 0.000212590 12 6 -0.000823888 -0.000811878 0.001346786 13 1 -0.000605167 0.000759356 -0.000442040 14 6 -0.000514545 0.029844228 -0.004659139 15 1 -0.000401760 0.003574011 0.000116399 16 1 -0.000975557 0.000220192 0.000034178 ------------------------------------------------------------------- Cartesian Forces: Max 0.029975775 RMS 0.007819107 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.018291( 1) 3 H 2 0.001123( 2) 1 0.000348( 16) 4 H 1 -0.000514( 3) 2 0.000108( 17) 3 -0.002624( 30) 0 5 H 1 -0.000241( 4) 2 0.001348( 18) 3 -0.000636( 31) 0 6 H 2 -0.001084( 5) 1 0.000297( 19) 4 0.000168( 32) 0 7 C 2 -0.023459( 6) 1 -0.032081( 20) 4 0.003851( 33) 0 8 H 7 0.000612( 7) 2 0.000666( 21) 1 0.001234( 34) 0 9 H 1 -0.000196( 8) 7 0.004100( 22) 2 0.000478( 35) 0 10 C 1 0.009681( 9) 7 0.141041( 23) 2 0.062125( 36) 0 11 H 10 -0.000744( 10) 1 -0.001418( 24) 7 -0.000142( 37) 0 12 C 10 0.012640( 11) 1 0.143476( 25) 7 -0.016891( 38) 0 13 H 12 0.000736( 12) 10 -0.000232( 26) 1 -0.001382( 39) 0 14 C 12 -0.003857( 13) 10 0.041394( 27) 1 0.064087( 40) 0 15 H 14 0.001140( 14) 12 -0.001381( 28) 10 -0.005748( 41) 0 16 H 14 -0.000986( 15) 12 0.000269( 29) 10 0.000186( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.143475836 RMS 0.035427562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 22 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.30841 B2 0.00104 0.39824 B3 0.00109 -0.00005 0.37550 B4 0.00696 0.00023 0.00370 0.37765 B5 -0.00121 0.00325 0.00058 -0.00012 0.40226 B6 -0.18031 0.00300 0.00508 -0.00752 0.00759 B7 0.00007 0.00123 -0.00032 0.00111 -0.00019 B8 0.00030 0.00005 0.00048 0.00069 0.00009 B9 0.04014 0.00032 0.00384 0.00303 -0.00339 B10 -0.00055 0.00001 -0.00072 0.00079 -0.00002 B11 -0.02046 0.00002 -0.00032 -0.00061 0.00157 B12 -0.00023 -0.00009 0.00041 0.00002 0.00016 B13 0.01110 -0.00031 0.00066 -0.00016 0.00139 B14 0.00010 0.00034 0.00001 0.00001 0.00053 B15 0.00167 0.00053 -0.00002 -0.00003 -0.00023 A1 0.01272 -0.00014 0.00109 0.00118 -0.02145 A2 0.01041 -0.00079 -0.00273 -0.01775 0.00212 A3 0.08204 0.00236 -0.01010 0.00211 -0.00012 A4 0.00159 -0.02287 0.00136 -0.00059 -0.00269 A5 0.46732 -0.03434 0.02846 -0.01018 0.03340 A6 -0.00580 -0.00187 -0.00410 0.00119 0.00538 A7 -0.00459 -0.00019 0.00273 0.00177 -0.00057 A8 0.07172 -0.00065 -0.00991 -0.00979 -0.00630 A9 -0.00515 0.00015 0.00279 -0.00027 -0.00017 A10 0.02335 0.00101 -0.00386 0.00356 -0.01150 A11 0.00041 0.00020 0.00083 -0.00023 0.00009 A12 -0.01359 0.00080 -0.00054 0.00019 0.00179 A13 -0.00018 -0.00031 0.00007 0.00000 -0.00016 A14 0.00001 -0.00030 -0.00021 0.00007 0.00006 D1 -0.00109 0.00171 0.01143 0.00487 -0.00249 D2 -0.00314 -0.00028 -0.01227 -0.00491 0.00047 D3 0.01685 0.00130 -0.00221 -0.00029 -0.01342 D4 -0.00781 -0.00309 -0.00212 0.00784 0.01715 D5 -0.00154 -0.00085 0.00037 0.00013 0.00097 D6 -0.00122 -0.00006 -0.00042 -0.00037 -0.00012 D7 0.06148 0.00149 0.00901 -0.01079 -0.01938 D8 -0.00117 -0.00002 0.00066 -0.00002 -0.00013 D9 0.00348 0.00021 -0.00188 0.00062 -0.00814 D10 0.00132 0.00010 -0.00053 0.00015 -0.00085 D11 -0.01207 -0.00036 -0.00151 -0.00061 -0.00325 D12 -0.00083 -0.00017 0.00000 0.00012 -0.00042 D13 0.00230 0.00007 0.00017 0.00009 -0.00015 B6 B7 B8 B9 B10 B6 0.80510 B7 0.01268 0.39063 B8 0.00048 0.00029 0.21218 B9 -0.04252 0.00005 -0.10175 0.28083 B10 0.00131 0.00041 -0.00064 0.00718 0.37474 B11 0.02647 -0.00032 -0.00698 0.04905 0.00492 B12 0.00002 -0.00006 0.00082 0.00003 -0.00032 B13 -0.01855 -0.00006 0.00015 -0.00771 0.00160 B14 -0.00048 -0.00009 -0.00045 0.00114 -0.00005 B15 0.00006 0.00016 0.00014 -0.00352 0.00058 A1 0.02339 -0.00200 -0.00001 0.00046 0.00006 A2 0.02319 0.00463 -0.00010 -0.00419 0.00026 A3 -0.09317 -0.00121 0.00127 -0.02190 -0.00001 A4 0.03638 0.00511 0.00016 0.00843 -0.00017 A5 -0.15579 0.05031 -0.00114 0.00873 0.00108 A6 0.01301 0.00441 -0.00011 -0.00067 -0.00063 A7 -0.00104 -0.00102 0.68848 -0.21536 0.02204 A8 -0.06331 0.00176 -0.67551 0.48566 -0.02805 A9 0.00509 0.00093 0.00333 0.02858 -0.00663 A10 -0.01896 -0.00057 0.00403 0.31102 -0.00953 A11 0.00007 0.00004 0.00041 -0.00091 0.00405 A12 0.01643 0.00031 -0.00377 0.06729 -0.00393 A13 -0.00005 0.00029 0.00004 0.00088 0.00062 A14 -0.00103 0.00022 0.00005 0.00345 0.00173 D1 0.00110 0.00008 0.00179 -0.02007 0.00020 D2 0.00766 -0.00049 -0.00147 0.01923 -0.00019 D3 -0.02849 -0.00187 0.00097 0.02450 0.00023 D4 0.03312 0.00353 0.00070 -0.04782 -0.00329 D5 0.00355 0.00461 -0.00038 -0.00130 0.00070 D6 0.00177 0.00052 -0.04286 0.01930 -0.03076 D7 -0.05466 -0.00048 0.04127 0.10676 0.03157 D8 0.00013 0.00005 0.00716 -0.01990 -0.00365 D9 0.00773 0.00070 -0.01093 -0.00821 -0.01605 D10 -0.00208 0.00005 0.00106 0.00018 0.00067 D11 0.01778 0.00077 0.00023 0.11534 -0.00099 D12 0.00869 0.00003 0.00014 -0.00127 -0.00169 D13 -0.00706 0.00066 0.00037 0.02210 -0.00164 B11 B12 B13 B14 B15 B11 0.34166 B12 0.00489 0.39101 B13 0.03024 0.00733 0.69535 B14 -0.00051 0.00123 0.00549 0.39829 B15 0.00059 -0.00019 0.00470 0.00325 0.40257 A1 -0.00011 0.00027 -0.00233 -0.00025 -0.00003 A2 0.00001 -0.00009 -0.00144 -0.00004 -0.00011 A3 -0.00158 -0.00022 -0.00153 -0.00012 -0.00027 A4 0.00061 0.00035 -0.00227 -0.00028 0.00003 A5 -0.01915 -0.00101 0.00944 -0.00075 0.00097 A6 -0.00019 -0.00006 -0.00069 -0.00022 0.00019 A7 0.05778 0.00302 0.00660 0.00351 -0.00128 A8 -0.05061 -0.00446 0.01091 -0.00259 -0.01035 A9 -0.02843 -0.00242 0.00527 0.00020 -0.00155 A10 -0.00064 -0.00115 0.00755 -0.00190 -0.00787 A11 0.03561 -0.00273 -0.04183 0.00152 -0.00485 A12 0.07036 -0.02433 0.02105 0.00791 -0.01386 A13 0.00605 -0.00216 0.03914 0.00061 -0.02184 A14 -0.00193 0.00536 0.04039 -0.02274 -0.00025 D1 -0.00042 -0.00047 0.00212 -0.00018 -0.00037 D2 0.00040 0.00052 0.00171 0.00005 0.00013 D3 0.00305 0.00072 -0.00650 0.00013 -0.00018 D4 0.00401 -0.00118 0.00164 -0.00009 0.00074 D5 -0.00095 -0.00004 0.00094 -0.00005 0.00082 D6 0.05047 -0.00232 0.01342 0.00229 0.00057 D7 -0.07200 0.00317 -0.00153 -0.00253 -0.00509 D8 0.03483 0.00413 -0.00174 -0.00074 0.00183 D9 0.00275 -0.00503 0.01860 0.00252 -0.00968 D10 0.00633 -0.00563 -0.00836 0.00131 -0.00231 D11 0.02737 0.00532 0.02898 -0.00044 -0.01605 D12 -0.00682 -0.00030 -0.00056 0.00252 0.00096 D13 0.01170 -0.00079 -0.00493 -0.00238 -0.01162 A1 A2 A3 A4 A5 A1 0.26675 A2 0.00124 0.26901 A3 0.00627 0.05508 0.26690 A4 0.11957 0.00103 -0.00058 0.27349 A5 -0.16819 0.17850 -0.07022 0.13726 2.58944 A6 -0.00417 -0.01989 0.00699 0.01810 -0.26784 A7 -0.00015 0.00038 -0.00745 -0.00018 -0.00483 A8 0.00909 0.01668 0.06024 0.02402 -0.07883 A9 0.00035 -0.00477 0.00581 -0.00028 -0.01330 A10 0.00624 0.00953 -0.01807 0.02888 -0.16183 A11 0.00010 -0.00070 0.00063 0.00024 -0.00319 A12 0.00101 -0.00087 -0.00254 -0.00002 -0.03308 A13 0.00079 0.00002 -0.00027 -0.00017 -0.00097 A14 -0.00084 -0.00003 0.00011 -0.00097 -0.00046 D1 0.00398 -0.07226 -0.00695 0.00603 -0.02638 D2 0.00111 0.07087 0.00560 0.00097 0.00634 D3 -0.00119 -0.00161 -0.00198 -0.00950 -0.01051 D4 -0.00262 0.08091 -0.03177 0.00225 0.13458 D5 -0.00666 0.00060 0.00174 0.00171 0.03838 D6 0.00001 -0.00166 0.00233 0.00006 0.00283 D7 0.00184 -0.00638 0.07220 0.03013 -0.12688 D8 -0.00002 0.00138 0.00019 -0.00019 -0.00070 D9 -0.00397 0.00451 -0.00372 0.00783 0.01122 D10 -0.00034 0.00027 -0.00063 0.00033 -0.00194 D11 0.00187 0.00055 -0.00102 0.00868 -0.04413 D12 0.00047 0.00031 -0.00082 0.00219 0.00798 D13 0.00011 -0.00059 -0.00122 -0.00016 0.00524 A6 A7 A8 A9 A10 A6 0.29595 A7 0.00134 4.12947 A8 -0.00261 -4.17033 5.45068 A9 -0.00157 -0.06274 0.04138 0.24904 A10 -0.00241 -0.09602 0.90543 0.03878 1.21622 A11 0.00024 -0.00912 0.00761 -0.01235 -0.01080 A12 -0.00261 0.05544 0.08928 0.00577 0.11947 A13 0.00016 0.00731 -0.00676 0.00034 -0.00055 A14 -0.00044 -0.00329 0.01147 0.00021 0.00543 D1 0.00159 -0.00799 0.04662 0.00435 -0.02137 D2 -0.00025 0.00699 -0.05860 -0.00460 0.01105 D3 0.00038 -0.00352 0.10572 0.00148 0.11527 D4 -0.01341 -0.00148 -0.05045 -0.03283 -0.08000 D5 -0.01854 0.00046 -0.01415 0.00061 -0.00819 D6 -0.00158 -0.13696 0.15278 0.09634 -0.11100 D7 -0.00100 0.13763 0.26450 -0.07064 0.47043 D8 0.00034 -0.12487 0.13886 -0.00962 -0.06203 D9 0.00131 0.16545 -0.23399 0.06996 -0.07207 D10 -0.00008 -0.00726 0.01553 -0.00773 0.01146 D11 -0.00068 -0.01238 0.39303 -0.00525 0.39473 D12 0.00048 -0.00309 -0.01679 0.00233 -0.02120 D13 0.00044 -0.00368 0.10248 0.00399 0.09233 A11 A12 A13 A14 D1 A11 0.29443 A12 0.14651 0.43057 A13 0.00382 0.02712 0.27051 A14 -0.01908 -0.01553 0.11861 0.27344 D1 -0.00096 -0.00255 0.00021 0.00119 0.13042 D2 0.00063 -0.00007 0.00024 -0.00008 -0.09866 D3 -0.00038 -0.00038 0.00036 0.00006 -0.00892 D4 -0.00028 0.00451 -0.00079 -0.00070 -0.07293 D5 0.00025 -0.00263 0.00025 -0.00035 0.01732 D6 -0.00734 0.03994 0.00739 0.00113 0.00025 D7 0.00669 -0.02429 -0.00799 -0.00223 0.06740 D8 0.01689 -0.00089 0.00050 0.00129 0.00136 D9 -0.02490 0.03285 0.00346 -0.00162 0.00422 D10 0.02361 0.02815 -0.00101 0.00176 -0.00027 D11 -0.01984 0.10112 0.00133 0.00696 -0.00149 D12 0.00636 -0.02066 -0.01125 -0.01006 -0.00040 D13 0.00930 0.02790 0.01346 0.00850 -0.00086 D2 D3 D4 D5 D6 D2 0.09827 D3 0.00048 0.16636 D4 0.04849 -0.16184 0.43681 D5 -0.00143 0.04481 -0.06648 0.09510 D6 -0.00019 0.00041 -0.00033 0.00062 0.61080 D7 -0.07025 0.11985 -0.32545 -0.00670 -0.61562 D8 -0.00124 -0.00044 -0.00050 -0.00033 0.18172 D9 0.00131 0.04770 -0.05531 -0.00113 0.19645 D10 0.00037 -0.00069 0.00113 -0.00118 -0.00178 D11 -0.00222 0.05441 -0.04930 -0.00432 0.00118 D12 0.00073 0.00026 0.00062 -0.00038 -0.00557 D13 0.00119 -0.00038 0.00012 0.00043 -0.00116 D7 D8 D9 D10 D11 D7 1.17694 D8 -0.17967 0.24510 D9 -0.09140 -0.12774 0.33769 D10 0.00671 0.00315 -0.00333 0.10147 D11 0.21054 0.00714 0.09832 -0.08730 0.41386 D12 -0.00251 -0.00226 0.00931 -0.02941 0.02247 D13 0.04636 -0.00057 0.04025 -0.03783 0.14088 D12 D13 D12 0.09991 D13 -0.01403 0.11991 ANGLE THETA= 133.28515 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 117 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.62410 0.00002 0.00000 -0.00016 -0.00016 4.62394 B2 2.02802 0.00101 0.00000 0.00139 0.00139 2.02941 B3 2.04515 -0.00021 0.00000 -0.00032 -0.00032 2.04483 B4 2.04402 0.00035 0.00000 0.00049 0.00049 2.04451 B5 2.02441 -0.00090 0.00000 -0.00123 -0.00123 2.02318 B6 2.50363 -0.00009 0.00000 -0.00002 -0.00002 2.50361 B7 2.03147 0.00067 0.00000 0.00092 0.00092 2.03239 B8 4.28873 0.00094 0.00000 0.00146 0.00146 4.29019 B9 3.20543 0.00017 0.00000 0.00038 0.00038 3.20581 B10 2.04579 -0.00055 0.00000 -0.00078 -0.00078 2.04501 B11 2.80216 -0.00019 0.00000 -0.00021 -0.00021 2.80195 B12 2.03116 0.00084 0.00000 0.00115 0.00115 2.03230 B13 2.50366 -0.00008 0.00000 -0.00004 -0.00004 2.50362 B14 2.02797 0.00103 0.00000 0.00142 0.00142 2.02940 B15 2.02417 -0.00077 0.00000 -0.00106 -0.00106 2.02311 A1 2.65097 0.00000 0.00000 -0.00004 -0.00004 2.65092 A2 1.59943 -0.00002 0.00000 0.00002 0.00002 1.59944 A3 2.44381 0.00002 0.00000 0.00010 0.00010 2.44391 A4 1.61022 0.00006 0.00000 0.00012 0.00012 1.61034 A5 0.54508 -0.00014 0.00000 -0.00002 -0.00002 0.54506 A6 2.08820 0.00003 0.00000 0.00005 0.00005 2.08825 A7 2.33810 0.00095 0.00000 0.00024 0.00024 2.33834 A8 1.86774 -0.00020 0.00000 -0.00010 -0.00010 1.86764 A9 1.86068 0.00001 0.00000 -0.00004 -0.00004 1.86064 A10 1.86765 0.00029 0.00000 -0.00004 -0.00004 1.86761 A11 2.04294 -0.00001 0.00000 0.00001 0.00001 2.04295 A12 2.11482 0.00003 0.00000 -0.00002 -0.00002 2.11480 A13 2.13030 -0.00004 0.00000 -0.00008 -0.00008 2.13022 A14 2.12834 0.00002 0.00000 0.00007 0.00007 2.12840 D1 2.87579 -0.00014 0.00000 -0.00048 -0.00048 2.87531 D2 0.72189 -0.00012 0.00000 -0.00074 -0.00074 0.72115 D3 -0.38495 0.00008 0.00000 0.00020 0.00020 -0.38474 D4 2.45996 0.00008 0.00000 0.00019 0.00019 2.46015 D5 2.84355 0.00008 0.00000 0.00015 0.00015 2.84370 D6 1.25534 0.00001 0.00000 0.00009 0.00009 1.25543 D7 1.28826 0.00021 0.00000 0.00011 0.00011 1.28837 D8 1.14804 0.00005 0.00000 0.00004 0.00004 1.14808 D9 -0.95944 -0.00014 0.00000 -0.00007 -0.00007 -0.95951 D10 -1.56276 0.00002 0.00000 -0.00001 -0.00001 -1.56277 D11 1.28823 0.00028 0.00000 0.00014 0.00014 1.28837 D12 -2.91516 -0.00019 0.00000 -0.00035 -0.00035 -2.91551 D13 0.35142 0.00005 0.00000 0.00004 0.00004 0.35145 Item Value Threshold Pt 22 Converged? Maximum Force 0.001031 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.001459 0.001800 YES RMS Displacement 0.000561 0.001200 YES Predicted change in energy=-2.672743D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.446884( 1) 3 3 H 2 1.073918( 2) 1 151.887( 16) 4 4 H 1 1.082079( 3) 2 91.641( 17) 3 164.743( 30) 0 5 5 H 1 1.081909( 4) 2 140.026( 18) 3 41.319( 31) 0 6 6 H 2 1.070621( 5) 1 92.265( 19) 4 -22.044( 32) 0 7 7 C 2 1.324855( 6) 1 31.230( 20) 4 140.956( 33) 0 8 8 H 7 1.075494( 7) 2 119.648( 21) 1 162.932( 34) 0 9 9 H 1 2.270273( 8) 7 133.977( 22) 2 71.931( 35) 0 10 10 C 1 1.696441( 9) 7 107.008( 23) 2 73.818( 36) 0 11 11 H 10 1.082173( 10) 1 106.607( 24) 7 65.780( 37) 0 12 12 C 10 1.482726( 11) 1 107.006( 25) 7 -54.976( 38) 0 13 13 H 12 1.075449( 12) 10 117.052( 26) 1 -89.540( 39) 0 14 14 C 12 1.324860( 13) 10 121.169( 27) 1 73.818( 40) 0 15 15 H 14 1.073910( 14) 12 122.053( 28) 10 -167.047( 41) 0 16 16 H 14 1.070586( 15) 12 121.949( 29) 10 20.137( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.446884 3 1 0 0.506047 0.000000 3.394099 4 1 0 -1.043513 -0.284630 -0.030993 5 1 0 0.522027 -0.458916 -0.829103 6 1 0 -1.062287 0.126429 2.489205 7 6 0 0.628545 -0.277048 1.314005 8 1 0 1.690742 -0.445438 1.322342 9 1 0 -0.452751 1.896898 -1.162297 10 6 0 0.051409 1.679950 -0.230303 11 1 0 1.096187 1.948489 -0.316472 12 6 0 -0.601977 2.299359 0.947786 13 1 0 -1.663631 2.460912 0.889633 14 6 0 0.003610 2.339716 2.125448 15 1 0 -0.520748 2.593806 3.027541 16 1 0 1.064496 2.232192 2.220913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.446884 0.000000 3 H 3.431616 1.073918 0.000000 4 H 1.082079 2.703666 3.770067 0.000000 5 H 1.081909 3.348912 4.248093 1.765862 0.000000 6 H 2.709350 1.070621 1.815073 2.553570 3.723418 7 C 1.482711 1.324855 2.102036 2.145892 2.153447 8 H 2.192171 2.078851 2.427775 3.055082 2.448427 9 H 2.270273 4.102365 5.027749 2.527432 2.571200 10 C 1.696441 3.161045 4.020599 2.257909 2.270416 11 H 2.257961 3.554486 4.232400 3.105903 2.527459 12 C 2.558853 2.810111 3.535423 2.798207 3.468256 13 H 3.100839 3.353922 4.127462 2.961436 4.031941 14 C 3.160983 2.361696 2.708540 3.554420 4.102496 15 H 4.020573 2.708537 2.813628 4.232411 5.027941 16 H 3.323896 2.483323 2.582811 3.981102 4.103526 6 7 8 9 10 6 H 0.000000 7 C 2.098285 0.000000 8 H 3.044301 1.075494 0.000000 9 H 4.103603 3.468041 4.031691 0.000000 10 C 3.324074 2.558869 3.100870 1.081599 0.000000 11 H 3.981298 2.798242 2.961435 1.765585 1.082173 12 C 2.703605 2.878572 3.595938 2.153298 1.482726 13 H 2.893105 3.595913 4.459365 2.448420 2.192151 14 C 2.483363 2.810060 3.353876 3.348675 2.446864 15 H 2.582831 3.535376 4.127396 4.247946 3.431624 16 H 3.004899 2.703483 2.892977 3.722978 2.709202 11 12 13 14 15 11 H 0.000000 12 C 2.145978 0.000000 13 H 3.055137 1.075449 0.000000 14 C 2.703656 1.324860 2.078851 0.000000 15 H 3.770057 2.102065 2.427858 1.073910 0.000000 16 H 2.553392 2.098212 3.044223 1.070586 1.815051 16 16 H 0.000000 Interatomic angles: C1-C2-H3=151.8867 C2-C1-H4= 91.6413 C2-C1-H5=140.0258 H4-C1-H5=109.3771 C1-C2-H6= 92.2654 H3-C2-H6=115.6379 C1-C2-C7= 31.2295 H3-C2-C7=122.0497 H6-C2-C7=121.9533 C2-C7-H8=119.6481 C2-C1-H9=120.7947 H4-C1-H9= 90.7333 H5-C1-H9= 93.3423 C2-C1-C10= 97.8024 H4-C1-C10=106.6078 H5-C1-C10=107.5412 H9-C1-C10= 27.0167 C1-C10-H11=106.6068 C1-C10-C12=107.0059 H11-C10-C12=112.6462 C10-C12-H13=117.0523 C10-C12-C14=121.169 H13-C12-C14=119.6514 C12-C14-H15=122.0528 C12-C14-H16=121.9486 H15-C14-H16=115.6394 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816092 1.227329 -0.230661 2 6 0 1.145296 -1.196626 -0.288222 3 1 0 1.395500 -2.129948 0.180399 4 1 0 0.832226 1.286461 -1.311002 5 1 0 1.272092 2.116350 0.184348 6 1 0 0.771812 -1.266301 -1.289164 7 6 0 1.411537 -0.030393 0.281213 8 1 0 1.832128 -0.005186 1.270736 9 1 0 -1.272569 2.115849 -0.184119 10 6 0 -0.816436 1.227139 0.230603 11 1 0 -0.832567 1.286275 1.311038 12 6 0 -1.411546 -0.030763 -0.281260 13 1 0 -1.832139 -0.005685 -1.270736 14 6 0 -1.144962 -1.196884 0.288254 15 1 0 -1.394921 -2.130333 -0.180230 16 1 0 -0.771444 -1.266292 1.289165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5681123 3.9730225 2.4398647 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4500680538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.653650318 A.U. after 8 cycles Convg = 0.5616D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 25 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.68D-15 Conv= 1.00D-12. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 55.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000964843 0.022653279 -0.004297074 2 6 0.001178093 -0.030040737 0.004088195 3 1 0.000130079 -0.003395586 0.000582323 4 1 0.000209171 0.000761224 -0.000046572 5 1 -0.000267416 0.000871446 -0.000091314 6 1 0.000584781 -0.000133551 0.000124556 7 6 0.001333590 0.001043545 0.001103869 8 1 0.000132312 -0.000767532 -0.000209152 9 1 0.000145206 -0.000828363 -0.000029693 10 6 0.001160559 -0.022988098 0.002168927 11 1 -0.000267875 -0.000764728 0.000178053 12 6 -0.001317491 -0.000714651 0.001315554 13 1 -0.000158971 0.000688566 -0.000410523 14 6 -0.001199118 0.030029843 -0.004203739 15 1 -0.000137409 0.003424841 -0.000354914 16 1 -0.000560668 0.000160501 0.000081503 ------------------------------------------------------------------- Cartesian Forces: Max 0.030040737 RMS 0.007833214 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.018314( 1) 3 H 2 0.000575( 2) 1 0.000324( 16) 4 H 1 -0.000401( 3) 2 0.000119( 17) 3 -0.002619( 30) 0 5 H 1 -0.000429( 4) 2 0.001336( 18) 3 -0.000628( 31) 0 6 H 2 -0.000591( 5) 1 0.000300( 19) 4 0.000128( 32) 0 7 C 2 -0.023443( 6) 1 -0.031936( 20) 4 0.003880( 33) 0 8 H 7 0.000249( 7) 2 0.000652( 21) 1 0.001230( 34) 0 9 H 1 -0.000706( 8) 7 0.001789( 22) 2 0.000585( 35) 0 10 C 1 0.009832( 9) 7 0.143248( 23) 2 0.061935( 36) 0 11 H 10 -0.000463( 10) 1 -0.001403( 24) 7 -0.000119( 37) 0 12 C 10 0.012680( 11) 1 0.143378( 25) 7 -0.016952( 38) 0 13 H 12 0.000283( 12) 10 -0.000221( 26) 1 -0.001374( 39) 0 14 C 12 -0.003823( 13) 10 0.041378( 27) 1 0.064007( 40) 0 15 H 14 0.000579( 14) 12 -0.001392( 28) 10 -0.005722( 41) 0 16 H 14 -0.000564( 15) 12 0.000285( 29) 10 0.000156( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.143378250 RMS 0.035609508 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 22 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.30850 B2 0.00104 0.39651 B3 0.00109 -0.00005 0.37588 B4 0.00696 0.00023 0.00370 0.37708 B5 -0.00121 0.00325 0.00058 -0.00012 0.40382 B6 -0.18035 0.00302 0.00508 -0.00753 0.00757 B7 0.00008 0.00123 -0.00032 0.00112 -0.00019 B8 0.00030 0.00005 0.00048 0.00069 0.00009 B9 0.04014 0.00032 0.00383 0.00303 -0.00339 B10 -0.00055 0.00001 -0.00072 0.00079 -0.00002 B11 -0.02048 0.00001 -0.00032 -0.00061 0.00157 B12 -0.00023 -0.00009 0.00041 0.00002 0.00016 B13 0.01110 -0.00031 0.00066 -0.00016 0.00139 B14 0.00010 0.00034 0.00001 0.00001 0.00053 B15 0.00167 0.00053 -0.00002 -0.00003 -0.00023 A1 0.01271 -0.00016 0.00109 0.00118 -0.02141 A2 0.01041 -0.00079 -0.00271 -0.01775 0.00212 A3 0.08203 0.00236 -0.01010 0.00211 -0.00012 A4 0.00159 -0.02291 0.00136 -0.00059 -0.00265 A5 0.46756 -0.03436 0.02846 -0.01019 0.03339 A6 -0.00579 -0.00187 -0.00410 0.00119 0.00538 A7 -0.00459 -0.00019 0.00273 0.00178 -0.00057 A8 0.07168 -0.00066 -0.00990 -0.00979 -0.00630 A9 -0.00516 0.00015 0.00279 -0.00027 -0.00017 A10 0.02327 0.00100 -0.00386 0.00356 -0.01150 A11 0.00041 0.00020 0.00083 -0.00023 0.00009 A12 -0.01360 0.00080 -0.00054 0.00019 0.00180 A13 -0.00018 -0.00031 0.00007 0.00000 -0.00016 A14 0.00001 -0.00030 -0.00021 0.00007 0.00006 D1 -0.00109 0.00171 0.01142 0.00487 -0.00248 D2 -0.00315 -0.00028 -0.01226 -0.00491 0.00047 D3 0.01684 0.00129 -0.00221 -0.00029 -0.01341 D4 -0.00779 -0.00308 -0.00211 0.00784 0.01714 D5 -0.00154 -0.00086 0.00037 0.00013 0.00098 D6 -0.00122 -0.00006 -0.00042 -0.00037 -0.00012 D7 0.06140 0.00149 0.00900 -0.01079 -0.01937 D8 -0.00117 -0.00002 0.00066 -0.00002 -0.00013 D9 0.00344 0.00022 -0.00188 0.00062 -0.00813 D10 0.00131 0.00010 -0.00053 0.00015 -0.00085 D11 -0.01211 -0.00036 -0.00151 -0.00061 -0.00324 D12 -0.00083 -0.00017 0.00000 0.00012 -0.00042 D13 0.00230 0.00007 0.00017 0.00009 -0.00014 B6 B7 B8 B9 B10 B6 0.80516 B7 0.01269 0.38950 B8 0.00048 0.00029 0.21121 B9 -0.04252 0.00005 -0.10141 0.28070 B10 0.00131 0.00041 -0.00063 0.00716 0.37567 B11 0.02649 -0.00032 -0.00696 0.04902 0.00491 B12 0.00002 -0.00006 0.00082 0.00003 -0.00032 B13 -0.01855 -0.00006 0.00015 -0.00771 0.00161 B14 -0.00048 -0.00009 -0.00045 0.00113 -0.00005 B15 0.00006 0.00016 0.00014 -0.00352 0.00058 A1 0.02339 -0.00201 -0.00001 0.00046 0.00006 A2 0.02320 0.00463 -0.00010 -0.00419 0.00026 A3 -0.09316 -0.00121 0.00127 -0.02189 -0.00001 A4 0.03641 0.00511 0.00016 0.00842 -0.00017 A5 -0.15591 0.05035 -0.00114 0.00877 0.00108 A6 0.01300 0.00440 -0.00011 -0.00067 -0.00063 A7 -0.00104 -0.00102 0.68377 -0.21225 0.02202 A8 -0.06322 0.00176 -0.67082 0.48244 -0.02803 A9 0.00509 0.00093 0.00330 0.02862 -0.00661 A10 -0.01884 -0.00057 0.00398 0.31093 -0.00953 A11 0.00007 0.00004 0.00041 -0.00090 0.00405 A12 0.01644 0.00031 -0.00375 0.06724 -0.00393 A13 -0.00005 0.00029 0.00004 0.00087 0.00061 A14 -0.00103 0.00022 0.00005 0.00344 0.00173 D1 0.00110 0.00008 0.00179 -0.02006 0.00020 D2 0.00766 -0.00049 -0.00147 0.01922 -0.00019 D3 -0.02849 -0.00188 0.00097 0.02447 0.00023 D4 0.03312 0.00354 0.00069 -0.04780 -0.00329 D5 0.00355 0.00461 -0.00038 -0.00129 0.00070 D6 0.00177 0.00052 -0.04261 0.01912 -0.03068 D7 -0.05455 -0.00048 0.04102 0.10685 0.03148 D8 0.00013 0.00005 0.00711 -0.01987 -0.00361 D9 0.00778 0.00070 -0.01088 -0.00829 -0.01605 D10 -0.00208 0.00005 0.00106 0.00018 0.00067 D11 0.01785 0.00077 0.00023 0.11526 -0.00100 D12 0.00869 0.00003 0.00014 -0.00126 -0.00169 D13 -0.00706 0.00066 0.00037 0.02208 -0.00164 B11 B12 B13 B14 B15 B11 0.34182 B12 0.00490 0.38961 B13 0.03025 0.00735 0.69543 B14 -0.00051 0.00123 0.00551 0.39653 B15 0.00059 -0.00019 0.00469 0.00325 0.40390 A1 -0.00011 0.00027 -0.00233 -0.00025 -0.00004 A2 0.00001 -0.00009 -0.00144 -0.00004 -0.00011 A3 -0.00158 -0.00022 -0.00153 -0.00012 -0.00027 A4 0.00061 0.00035 -0.00227 -0.00028 0.00003 A5 -0.01916 -0.00101 0.00945 -0.00075 0.00097 A6 -0.00019 -0.00006 -0.00069 -0.00022 0.00019 A7 0.05775 0.00303 0.00659 0.00351 -0.00128 A8 -0.05064 -0.00446 0.01094 -0.00260 -0.01034 A9 -0.02845 -0.00242 0.00528 0.00020 -0.00155 A10 -0.00067 -0.00115 0.00759 -0.00190 -0.00786 A11 0.03560 -0.00272 -0.04182 0.00152 -0.00484 A12 0.07035 -0.02434 0.02106 0.00791 -0.01386 A13 0.00605 -0.00216 0.03913 0.00059 -0.02180 A14 -0.00192 0.00537 0.04041 -0.02277 -0.00021 D1 -0.00042 -0.00047 0.00212 -0.00018 -0.00037 D2 0.00040 0.00052 0.00171 0.00005 0.00013 D3 0.00305 0.00072 -0.00650 0.00013 -0.00018 D4 0.00401 -0.00118 0.00164 -0.00009 0.00073 D5 -0.00095 -0.00004 0.00094 -0.00005 0.00082 D6 0.05039 -0.00232 0.01341 0.00229 0.00057 D7 -0.07196 0.00317 -0.00149 -0.00253 -0.00508 D8 0.03484 0.00414 -0.00173 -0.00074 0.00183 D9 0.00272 -0.00504 0.01861 0.00253 -0.00968 D10 0.00634 -0.00563 -0.00836 0.00131 -0.00231 D11 0.02734 0.00532 0.02901 -0.00045 -0.01604 D12 -0.00682 -0.00030 -0.00055 0.00253 0.00096 D13 0.01169 -0.00079 -0.00494 -0.00239 -0.01161 A1 A2 A3 A4 A5 A1 0.26678 A2 0.00123 0.26902 A3 0.00627 0.05509 0.26687 A4 0.11958 0.00103 -0.00058 0.27348 A5 -0.16821 0.17852 -0.07019 0.13728 2.59011 A6 -0.00415 -0.01989 0.00698 0.01810 -0.26786 A7 -0.00015 0.00038 -0.00744 -0.00018 -0.00483 A8 0.00906 0.01667 0.06021 0.02399 -0.07880 A9 0.00035 -0.00477 0.00581 -0.00028 -0.01330 A10 0.00623 0.00953 -0.01806 0.02884 -0.16176 A11 0.00010 -0.00070 0.00063 0.00024 -0.00319 A12 0.00101 -0.00087 -0.00254 -0.00003 -0.03309 A13 0.00078 0.00002 -0.00027 -0.00017 -0.00097 A14 -0.00084 -0.00003 0.00011 -0.00097 -0.00046 D1 0.00397 -0.07224 -0.00697 0.00599 -0.02635 D2 0.00111 0.07085 0.00562 0.00097 0.00634 D3 -0.00117 -0.00161 -0.00198 -0.00949 -0.01048 D4 -0.00264 0.08089 -0.03176 0.00229 0.13452 D5 -0.00664 0.00060 0.00174 0.00171 0.03834 D6 0.00001 -0.00166 0.00233 0.00006 0.00282 D7 0.00184 -0.00638 0.07218 0.03009 -0.12676 D8 -0.00002 0.00138 0.00019 -0.00019 -0.00070 D9 -0.00396 0.00451 -0.00373 0.00782 0.01131 D10 -0.00034 0.00027 -0.00063 0.00033 -0.00194 D11 0.00187 0.00055 -0.00102 0.00866 -0.04408 D12 0.00047 0.00031 -0.00082 0.00219 0.00797 D13 0.00011 -0.00059 -0.00122 -0.00016 0.00526 A6 A7 A8 A9 A10 A6 0.29594 A7 0.00134 4.10933 A8 -0.00261 -4.15013 5.42980 A9 -0.00157 -0.06272 0.04135 0.24900 A10 -0.00241 -0.09596 0.90472 0.03879 1.21548 A11 0.00024 -0.00910 0.00759 -0.01236 -0.01081 A12 -0.00261 0.05542 0.08912 0.00576 0.11938 A13 0.00016 0.00731 -0.00676 0.00034 -0.00055 A14 -0.00044 -0.00330 0.01145 0.00020 0.00542 D1 0.00160 -0.00798 0.04662 0.00435 -0.02135 D2 -0.00025 0.00699 -0.05860 -0.00460 0.01105 D3 0.00038 -0.00352 0.10562 0.00148 0.11515 D4 -0.01341 -0.00147 -0.05036 -0.03283 -0.07989 D5 -0.01853 0.00046 -0.01413 0.00061 -0.00817 D6 -0.00158 -0.13577 0.15170 0.09621 -0.11087 D7 -0.00100 0.13644 0.26519 -0.07052 0.46988 D8 0.00034 -0.12490 0.13889 -0.00965 -0.06203 D9 0.00131 0.16541 -0.23411 0.06996 -0.07219 D10 -0.00008 -0.00725 0.01551 -0.00774 0.01143 D11 -0.00068 -0.01237 0.39263 -0.00525 0.39434 D12 0.00048 -0.00309 -0.01677 0.00234 -0.02118 D13 0.00044 -0.00368 0.10238 0.00400 0.09224 A11 A12 A13 A14 D1 A11 0.29441 A12 0.14650 0.43054 A13 0.00380 0.02709 0.27049 A14 -0.01907 -0.01553 0.11860 0.27343 D1 -0.00096 -0.00255 0.00021 0.00119 0.13039 D2 0.00063 -0.00007 0.00024 -0.00008 -0.09862 D3 -0.00038 -0.00038 0.00036 0.00006 -0.00892 D4 -0.00028 0.00451 -0.00078 -0.00070 -0.07293 D5 0.00025 -0.00263 0.00024 -0.00035 0.01732 D6 -0.00731 0.03989 0.00738 0.00112 0.00026 D7 0.00666 -0.02433 -0.00797 -0.00223 0.06740 D8 0.01689 -0.00090 0.00050 0.00129 0.00136 D9 -0.02487 0.03276 0.00347 -0.00163 0.00422 D10 0.02360 0.02813 -0.00102 0.00177 -0.00027 D11 -0.01982 0.10096 0.00134 0.00693 -0.00148 D12 0.00635 -0.02065 -0.01126 -0.01008 -0.00040 D13 0.00930 0.02786 0.01348 0.00849 -0.00086 D2 D3 D4 D5 D6 D2 0.09823 D3 0.00048 0.16630 D4 0.04849 -0.16178 0.43674 D5 -0.00143 0.04481 -0.06649 0.09509 D6 -0.00019 0.00041 -0.00033 0.00061 0.61309 D7 -0.07024 0.11973 -0.32530 -0.00669 -0.61791 D8 -0.00124 -0.00044 -0.00050 -0.00033 0.18152 D9 0.00131 0.04767 -0.05528 -0.00113 0.19627 D10 0.00037 -0.00069 0.00113 -0.00118 -0.00177 D11 -0.00223 0.05438 -0.04928 -0.00432 0.00119 D12 0.00073 0.00026 0.00062 -0.00038 -0.00557 D13 0.00119 -0.00037 0.00012 0.00043 -0.00116 D7 D8 D9 D10 D11 D7 1.17891 D8 -0.17947 0.24508 D9 -0.09128 -0.12775 0.33783 D10 0.00669 0.00314 -0.00331 0.10145 D11 0.21035 0.00713 0.09827 -0.08729 0.41358 D12 -0.00250 -0.00226 0.00931 -0.02941 0.02248 D13 0.04633 -0.00057 0.04022 -0.03783 0.14078 D12 D13 D12 0.09991 D13 -0.01403 0.11986 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 133.95223 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.62394 0.00000 0.00000 0.00000 0.00000 4.62394 B2 2.02941 0.00000 0.00000 0.00000 0.00000 2.02941 B3 2.04483 0.00000 0.00000 0.00000 0.00000 2.04483 B4 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 B5 2.02318 0.00000 0.00000 0.00000 0.00000 2.02318 B6 2.50361 0.00000 0.00000 0.00000 0.00000 2.50361 B7 2.03239 0.00000 0.00000 0.00000 0.00000 2.03239 B8 4.29019 0.00000 0.00000 0.00000 0.00000 4.29019 B9 3.20581 0.00000 0.00000 0.00000 0.00000 3.20581 B10 2.04501 0.00000 0.00000 0.00000 0.00000 2.04501 B11 2.80195 0.00000 0.00000 0.00000 0.00000 2.80195 B12 2.03230 0.00000 0.00000 0.00000 0.00000 2.03231 B13 2.50362 0.00000 0.00000 0.00000 0.00000 2.50362 B14 2.02940 0.00000 0.00000 0.00000 0.00000 2.02940 B15 2.02311 0.00000 0.00000 0.00000 0.00000 2.02311 A1 2.65092 0.00000 0.00000 0.00000 0.00000 2.65093 A2 1.59944 0.00000 0.00000 0.00000 0.00000 1.59944 A3 2.44391 0.00000 0.00000 0.00000 0.00000 2.44391 A4 1.61034 0.00000 0.00000 0.00000 0.00000 1.61034 A5 0.54506 0.00000 0.00000 0.00000 0.00000 0.54506 A6 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A7 2.33834 0.00000 0.00000 0.00000 0.00000 2.33835 A8 1.86764 0.00000 0.00000 0.00000 0.00000 1.86764 A9 1.86064 0.00000 0.00000 0.00000 0.00000 1.86064 A10 1.86761 0.00000 0.00000 0.00000 0.00000 1.86761 A11 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A12 2.11480 0.00000 0.00000 0.00000 0.00000 2.11480 A13 2.13022 0.00000 0.00000 0.00000 0.00000 2.13023 A14 2.12840 0.00000 0.00000 0.00000 0.00000 2.12840 D1 2.87531 0.00000 0.00000 0.00001 0.00001 2.87532 D2 0.72115 0.00000 0.00000 0.00001 0.00001 0.72116 D3 -0.38474 0.00000 0.00000 0.00000 0.00000 -0.38475 D4 2.46015 0.00000 0.00000 0.00000 0.00000 2.46015 D5 2.84370 0.00000 0.00000 0.00000 0.00000 2.84370 D6 1.25543 0.00000 0.00000 0.00000 0.00000 1.25543 D7 1.28837 0.00000 0.00000 0.00000 0.00000 1.28837 D8 1.14808 0.00000 0.00000 0.00000 0.00000 1.14809 D9 -0.95951 0.00000 0.00000 0.00000 0.00000 -0.95951 D10 -1.56277 0.00000 0.00000 0.00000 0.00000 -1.56277 D11 1.28837 0.00000 0.00000 0.00000 0.00000 1.28837 D12 -2.91551 0.00000 0.00000 0.00001 0.00001 -2.91551 D13 0.35145 0.00000 0.00000 0.00000 0.00000 0.35145 Item Value Threshold Pt 22 Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in energy=-1.434192D-11 Optimization completed. -- Optimized point # 22 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4469 -DE/DX = 0.0183 ! ! B2 1.0739 -DE/DX = 0.0006 ! ! B3 1.0821 -DE/DX = -0.0004 ! ! B4 1.0819 -DE/DX = -0.0004 ! ! B5 1.0706 -DE/DX = -0.0006 ! ! B6 1.3249 -DE/DX = -0.0234 ! ! B7 1.0755 -DE/DX = 0.0002 ! ! B8 2.2703 -DE/DX = -0.0007 ! ! B9 1.6964 -DE/DX = 0.0098 ! ! B10 1.0822 -DE/DX = -0.0005 ! ! B11 1.4827 -DE/DX = 0.0127 ! ! B12 1.0754 -DE/DX = 0.0003 ! ! B13 1.3249 -DE/DX = -0.0038 ! ! B14 1.0739 -DE/DX = 0.0006 ! ! B15 1.0706 -DE/DX = -0.0006 ! ! A1 151.8869 -DE/DX = 0.0003 ! ! A2 91.6413 -DE/DX = 0.0001 ! ! A3 140.0257 -DE/DX = 0.0013 ! ! A4 92.2654 -DE/DX = 0.0003 ! ! A5 31.2295 -DE/DX = -0.0319 ! ! A6 119.6481 -DE/DX = 0.0007 ! ! A7 133.9774 -DE/DX = 0.0018 ! ! A8 107.0077 -DE/DX = 0.1432 ! ! A9 106.6068 -DE/DX = -0.0014 ! ! A10 107.006 -DE/DX = 0.1434 ! ! A11 117.0523 -DE/DX = -0.0002 ! ! A12 121.1692 -DE/DX = 0.0414 ! ! A13 122.053 -DE/DX = -0.0014 ! ! A14 121.9485 -DE/DX = 0.0003 ! ! D1 164.7436 -DE/DX = -0.0026 ! ! D2 41.3196 -DE/DX = -0.0006 ! ! D3 -22.0444 -DE/DX = 0.0001 ! ! D4 140.9562 -DE/DX = 0.0039 ! ! D5 162.9321 -DE/DX = 0.0012 ! ! D6 71.9306 -DE/DX = 0.0006 ! ! D7 73.8179 -DE/DX = 0.0619 ! ! D8 65.7804 -DE/DX = -0.0001 ! ! D9 -54.9758 -DE/DX = -0.017 ! ! D10 -89.5403 -DE/DX = -0.0014 ! ! D11 73.8181 -DE/DX = 0.064 ! ! D12 -167.0462 -DE/DX = -0.0057 ! ! D13 20.1367 -DE/DX = 0.0002 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.30691 NET REACTION COORDINATE UP TO THIS POINT = 2.19517 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.449130( 1) 3 3 H 2 1.074637( 2) 1 151.915( 16) 4 4 H 1 1.082116( 3) 2 91.514( 17) 3 164.839( 30) 0 5 5 H 1 1.082357( 4) 2 139.698( 18) 3 42.145( 31) 0 6 6 H 2 1.069958( 5) 1 92.177( 19) 4 -22.680( 32) 0 7 7 C 2 1.323816( 6) 1 31.234( 20) 4 140.895( 33) 0 8 8 H 7 1.075979( 7) 2 119.683( 21) 1 163.260( 34) 0 9 9 H 1 2.262318( 8) 7 134.279( 22) 2 72.231( 35) 0 10 10 C 1 1.684123( 9) 7 107.199( 23) 2 74.119( 36) 0 11 11 H 10 1.081974( 10) 1 106.843( 24) 7 65.732( 37) 0 12 12 C 10 1.485327( 11) 1 107.201( 25) 7 -55.029( 38) 0 13 13 H 12 1.076051( 12) 10 117.037( 26) 1 -89.565( 39) 0 14 14 C 12 1.323810( 13) 10 121.235( 27) 1 74.121( 40) 0 15 15 H 14 1.074644( 14) 12 122.094( 28) 10 -166.970( 41) 0 16 16 H 14 1.070014( 15) 12 121.970( 29) 10 19.454( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.449130 3 1 0 0.505918 0.000000 3.397228 4 1 0 -1.044090 -0.282901 -0.028594 5 1 0 0.519076 -0.469757 -0.825460 6 1 0 -1.059991 0.139921 2.489776 7 6 0 0.627375 -0.278597 1.317196 8 1 0 1.688710 -0.455304 1.325784 9 1 0 -0.441757 1.883851 -1.172193 10 6 0 0.060878 1.666086 -0.238165 11 1 0 1.105935 1.932289 -0.325674 12 6 0 -0.590061 2.301709 0.935913 13 1 0 -1.650969 2.470937 0.874910 14 6 0 0.015572 2.353842 2.111908 15 1 0 -0.507699 2.618780 3.012383 16 1 0 1.074313 2.233737 2.209734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.449130 0.000000 3 H 3.434692 1.074637 0.000000 4 H 1.082116 2.703566 3.770785 0.000000 5 H 1.082357 3.348590 4.248758 1.764483 0.000000 6 H 2.709639 1.069958 1.815246 2.553668 3.722359 7 C 1.485335 1.323816 2.102118 2.145918 2.153891 8 H 2.194709 2.078689 2.428411 3.054875 2.448694 9 H 2.262318 4.105853 5.032554 2.522983 2.565716 10 C 1.684123 3.162451 4.023678 2.250205 2.262010 11 H 2.250088 3.557579 4.237188 3.101279 2.522700 12 C 2.553814 2.817066 3.543601 2.795823 3.466071 13 H 3.097853 3.362945 4.137606 2.961122 4.030885 14 C 3.162431 2.377926 2.726364 3.557674 4.105407 15 H 4.023707 2.726356 2.834349 4.237335 5.032134 16 H 3.320641 2.490189 2.592836 3.978846 4.102387 6 7 8 9 10 6 H 0.000000 7 C 2.096975 0.000000 8 H 3.043768 1.075979 0.000000 9 H 4.102868 3.466451 4.031182 0.000000 10 C 3.320721 2.553792 3.097752 1.082808 0.000000 11 H 3.978766 2.795721 2.961004 1.764736 1.081974 12 C 2.703452 2.878455 3.598044 2.154231 1.485327 13 H 2.896668 3.598111 4.463141 2.448978 2.194798 14 C 2.490193 2.817020 3.362839 3.348935 2.449062 15 H 2.592852 3.543563 4.137490 4.249135 3.434671 16 H 3.002956 2.703368 2.896514 3.722677 2.709518 11 12 13 14 15 11 H 0.000000 12 C 2.145804 0.000000 13 H 3.054843 1.076051 0.000000 14 C 2.703406 1.323810 2.078758 0.000000 15 H 3.770637 2.102152 2.428521 1.074644 0.000000 16 H 2.553461 2.096994 3.043877 1.070014 1.815287 16 16 H 0.000000 Interatomic angles: C1-C2-H3=151.915 C2-C1-H4= 91.5142 C2-C1-H5=139.6984 H4-C1-H5=109.2147 C1-C2-H6= 92.1771 H3-C2-H6=115.6505 C1-C2-C7= 31.2344 H3-C2-C7=122.0907 H6-C2-C7=121.9719 C2-C7-H8=119.683 C2-C1-H9=121.2075 H4-C1-H9= 90.8939 H5-C1-H9= 93.4337 C2-C1-C10= 98.1299 H4-C1-C10=106.8444 H5-C1-C10=107.7086 H9-C1-C10= 27.1261 C1-C10-H11=106.8431 C1-C10-C12=107.2011 H11-C10-C12=112.4538 C10-C12-H13=117.0371 C10-C12-C14=121.2349 H13-C12-C14=119.6844 C12-C14-H15=122.0941 C12-C14-H16=121.9696 H15-C14-H16=115.6492 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809887 1.227749 0.229293 2 6 0 -1.153460 -1.196407 0.289791 3 1 0 -1.406547 -2.130083 -0.178226 4 1 0 -0.829987 1.286447 1.309629 5 1 0 -1.268845 2.116438 -0.184332 6 1 0 -0.773066 -1.266489 1.287388 7 6 0 -1.411379 -0.030522 -0.281767 8 1 0 -1.834360 -0.003931 -1.270762 9 1 0 1.270240 2.116083 0.184378 10 6 0 0.810581 1.227254 -0.229349 11 1 0 0.830689 1.285857 -1.309547 12 6 0 1.411369 -0.031312 0.281789 13 1 0 1.834411 -0.004954 1.270842 14 6 0 1.152756 -1.197033 -0.289776 15 1 0 1.405306 -2.130900 0.178166 16 1 0 0.772282 -1.266840 -1.287421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5674677 3.9652578 2.4366616 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4072602551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.655262428 A.U. after 13 cycles Convg = 0.2285D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 25 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.14D-15 Conv= 1.00D-12. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 55.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000600531 0.020674834 -0.003942334 2 6 0.001652250 -0.029242220 0.004711876 3 1 -0.000122692 -0.003520142 0.000112893 4 1 0.000076858 0.000760490 -0.000024438 5 1 -0.000319061 0.000938332 0.000044189 6 1 0.000095163 -0.000181197 0.000195087 7 6 0.001726202 0.000828122 0.000655673 8 1 -0.000226648 -0.000720491 -0.000233895 9 1 0.000463908 -0.000948717 0.000586108 10 6 0.000374918 -0.020917849 0.001774237 11 1 0.000014933 -0.000708491 0.000173601 12 6 -0.001794527 -0.000606470 0.000822813 13 1 0.000287548 0.000616343 -0.000420832 14 6 -0.001618091 0.029384603 -0.003702950 15 1 0.000129649 0.003407736 -0.000884641 16 1 -0.000139881 0.000235117 0.000132612 ------------------------------------------------------------------- Cartesian Forces: Max 0.029384603 RMS 0.007475250 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.017887( 1) 3 H 2 0.000042( 2) 1 0.000328( 16) 4 H 1 -0.000272( 3) 2 0.000065( 17) 3 -0.002728( 30) 0 5 H 1 -0.000594( 4) 2 0.001293( 18) 3 -0.000637( 31) 0 6 H 2 -0.000111( 5) 1 0.000403( 19) 4 0.000338( 32) 0 7 C 2 -0.022697( 6) 1 -0.032015( 20) 4 0.003850( 33) 0 8 H 7 -0.000107( 7) 2 0.000696( 21) 1 0.001245( 34) 0 9 H 1 -0.001184( 8) 7 -0.000399( 22) 2 0.000668( 35) 0 10 C 1 0.011487( 9) 7 0.143702( 23) 2 0.060737( 36) 0 11 H 10 -0.000174( 10) 1 -0.001441( 24) 7 -0.000144( 37) 0 12 C 10 0.012308( 11) 1 0.141636( 25) 7 -0.017420( 38) 0 13 H 12 -0.000163( 12) 10 -0.000276( 26) 1 -0.001397( 39) 0 14 C 12 -0.003402( 13) 10 0.040959( 27) 1 0.062992( 40) 0 15 H 14 0.000036( 14) 12 -0.001465( 28) 10 -0.005932( 41) 0 16 H 14 -0.000153( 15) 12 0.000343( 29) 10 0.000345( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.143701926 RMS 0.035380679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 23 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.30584 B2 0.00102 0.39475 B3 0.00116 -0.00005 0.37574 B4 0.00694 0.00023 0.00374 0.37598 B5 -0.00130 0.00326 0.00058 -0.00012 0.40542 B6 -0.18021 0.00310 0.00499 -0.00746 0.00768 B7 0.00008 0.00124 -0.00032 0.00112 -0.00018 B8 0.00036 0.00005 0.00047 0.00068 0.00009 B9 0.03986 0.00033 0.00397 0.00318 -0.00346 B10 -0.00052 0.00001 -0.00073 0.00080 -0.00002 B11 -0.01876 0.00002 -0.00029 -0.00062 0.00152 B12 -0.00022 -0.00008 0.00041 0.00003 0.00015 B13 0.01044 -0.00030 0.00063 -0.00016 0.00144 B14 0.00010 0.00032 0.00001 0.00001 0.00052 B15 0.00162 0.00052 -0.00002 -0.00003 -0.00022 A1 0.01247 -0.00016 0.00110 0.00118 -0.02133 A2 0.01047 -0.00080 -0.00279 -0.01767 0.00213 A3 0.08197 0.00236 -0.00985 0.00196 -0.00013 A4 0.00159 -0.02295 0.00135 -0.00059 -0.00259 A5 0.46193 -0.03441 0.02843 -0.00992 0.03363 A6 -0.00586 -0.00187 -0.00409 0.00119 0.00538 A7 -0.00491 -0.00020 0.00278 0.00185 -0.00057 A8 0.07386 -0.00053 -0.01010 -0.01004 -0.00668 A9 -0.00485 0.00015 0.00291 -0.00031 -0.00017 A10 0.02684 0.00107 -0.00381 0.00373 -0.01191 A11 0.00041 0.00020 0.00085 -0.00022 0.00009 A12 -0.01199 0.00078 -0.00052 0.00019 0.00175 A13 -0.00015 -0.00030 0.00007 0.00000 -0.00016 A14 0.00007 -0.00031 -0.00021 0.00007 0.00004 D1 -0.00103 0.00157 0.01161 0.00480 -0.00260 D2 -0.00266 -0.00027 -0.01244 -0.00485 0.00046 D3 0.01658 0.00145 -0.00221 -0.00030 -0.01318 D4 -0.00816 -0.00311 -0.00259 0.00809 0.01701 D5 -0.00164 -0.00085 0.00033 0.00015 0.00098 D6 -0.00112 -0.00006 -0.00046 -0.00035 -0.00012 D7 0.06205 0.00154 0.00946 -0.01113 -0.01954 D8 -0.00119 -0.00002 0.00066 0.00000 -0.00013 D9 0.00359 0.00027 -0.00184 0.00062 -0.00806 D10 0.00127 0.00011 -0.00053 0.00016 -0.00083 D11 -0.00994 -0.00028 -0.00147 -0.00060 -0.00334 D12 -0.00077 -0.00018 0.00001 0.00014 -0.00044 D13 0.00217 0.00009 0.00016 0.00009 -0.00012 B6 B7 B8 B9 B10 B6 0.81085 B7 0.01268 0.38838 B8 0.00039 0.00029 0.21187 B9 -0.04210 0.00007 -0.10208 0.28713 B10 0.00126 0.00041 -0.00059 0.00730 0.37606 B11 0.02448 -0.00031 -0.00678 0.04879 0.00494 B12 0.00000 -0.00006 0.00083 0.00005 -0.00032 B13 -0.01697 -0.00006 0.00008 -0.00754 0.00159 B14 -0.00046 -0.00008 -0.00045 0.00114 -0.00005 B15 0.00015 0.00015 0.00014 -0.00359 0.00058 A1 0.02366 -0.00201 -0.00002 0.00040 0.00006 A2 0.02331 0.00462 -0.00006 -0.00459 0.00023 A3 -0.09326 -0.00120 0.00131 -0.02254 -0.00001 A4 0.03668 0.00513 0.00017 0.00834 -0.00017 A5 -0.15363 0.05022 -0.00096 0.00898 0.00113 A6 0.01311 0.00447 -0.00014 -0.00062 -0.00066 A7 -0.00065 -0.00103 0.67442 -0.20852 0.02222 A8 -0.06694 0.00181 -0.66107 0.47259 -0.02822 A9 0.00461 0.00093 0.00332 0.02883 -0.00628 A10 -0.02342 -0.00055 0.00421 0.30537 -0.00950 A11 0.00006 0.00004 0.00043 -0.00092 0.00403 A12 0.01490 0.00033 -0.00365 0.06648 -0.00395 A13 -0.00017 0.00029 0.00004 0.00094 0.00063 A14 -0.00108 0.00023 0.00005 0.00367 0.00172 D1 0.00106 0.00008 0.00183 -0.02020 0.00023 D2 0.00711 -0.00050 -0.00147 0.01956 -0.00022 D3 -0.02749 -0.00184 0.00096 0.02365 0.00022 D4 0.03297 0.00346 0.00067 -0.04715 -0.00343 D5 0.00338 0.00452 -0.00038 -0.00125 0.00070 D6 0.00162 0.00051 -0.04189 0.01890 -0.03030 D7 -0.05644 -0.00051 0.04039 0.10399 0.03129 D8 0.00016 0.00005 0.00711 -0.02009 -0.00364 D9 0.00738 0.00066 -0.01101 -0.00841 -0.01589 D10 -0.00202 0.00006 0.00095 0.00026 0.00068 D11 0.01491 0.00076 0.00017 0.11267 -0.00095 D12 0.00793 0.00003 0.00017 -0.00090 -0.00167 D13 -0.00662 0.00064 0.00035 0.02137 -0.00165 B11 B12 B13 B14 B15 B11 0.33860 B12 0.00487 0.38822 B13 0.02886 0.00736 0.69987 B14 -0.00052 0.00124 0.00557 0.39474 B15 0.00051 -0.00018 0.00470 0.00326 0.40528 A1 -0.00010 0.00027 -0.00223 -0.00024 -0.00002 A2 -0.00001 -0.00009 -0.00142 -0.00005 -0.00011 A3 -0.00170 -0.00023 -0.00150 -0.00012 -0.00027 A4 0.00062 0.00035 -0.00217 -0.00029 0.00001 A5 -0.01805 -0.00103 0.00889 -0.00073 0.00094 A6 -0.00018 -0.00006 -0.00069 -0.00022 0.00018 A7 0.05748 0.00302 0.00681 0.00351 -0.00127 A8 -0.04670 -0.00445 0.00859 -0.00253 -0.01077 A9 -0.02822 -0.00241 0.00503 0.00021 -0.00154 A10 0.00195 -0.00112 0.00464 -0.00177 -0.00825 A11 0.03550 -0.00286 -0.04190 0.00153 -0.00486 A12 0.06996 -0.02440 0.01943 0.00792 -0.01409 A13 0.00608 -0.00216 0.03916 0.00054 -0.02179 A14 -0.00181 0.00537 0.04051 -0.02286 -0.00027 D1 -0.00056 -0.00047 0.00185 -0.00019 -0.00038 D2 0.00055 0.00053 0.00162 0.00006 0.00013 D3 0.00287 0.00071 -0.00609 0.00016 -0.00014 D4 0.00406 -0.00115 0.00172 -0.00011 0.00072 D5 -0.00092 -0.00004 0.00093 -0.00005 0.00080 D6 0.04995 -0.00228 0.01312 0.00226 0.00056 D7 -0.06942 0.00311 -0.00252 -0.00242 -0.00515 D8 0.03482 0.00412 -0.00172 -0.00075 0.00183 D9 0.00258 -0.00506 0.01853 0.00259 -0.00962 D10 0.00639 -0.00555 -0.00806 0.00129 -0.00229 D11 0.02810 0.00517 0.02723 -0.00037 -0.01626 D12 -0.00607 -0.00031 -0.00068 0.00231 0.00076 D13 0.01148 -0.00078 -0.00440 -0.00215 -0.01141 A1 A2 A3 A4 A5 A1 0.26637 A2 0.00124 0.26923 A3 0.00629 0.05345 0.26771 A4 0.11927 0.00102 -0.00061 0.27378 A5 -0.16790 0.17914 -0.07084 0.13792 2.57048 A6 -0.00414 -0.01990 0.00697 0.01811 -0.26752 A7 -0.00015 0.00036 -0.00748 -0.00019 -0.00567 A8 0.00848 0.01738 0.06141 0.02382 -0.07069 A9 0.00034 -0.00498 0.00588 -0.00029 -0.01304 A10 0.00595 0.00940 -0.01863 0.02860 -0.15570 A11 0.00011 -0.00072 0.00060 0.00025 -0.00316 A12 0.00107 -0.00088 -0.00253 0.00000 -0.03070 A13 0.00075 0.00002 -0.00029 -0.00017 -0.00114 A14 -0.00081 -0.00004 0.00009 -0.00096 -0.00036 D1 0.00426 -0.07299 -0.00643 0.00675 -0.02690 D2 0.00112 0.07160 0.00504 0.00096 0.00642 D3 -0.00175 -0.00167 -0.00203 -0.00956 -0.01038 D4 -0.00232 0.08205 -0.03187 0.00163 0.13472 D5 -0.00696 0.00054 0.00165 0.00180 0.03703 D6 0.00000 -0.00169 0.00231 0.00005 0.00298 D7 0.00160 -0.00726 0.07383 0.02969 -0.12530 D8 -0.00002 0.00149 0.00018 -0.00020 -0.00068 D9 -0.00398 0.00454 -0.00382 0.00759 0.00907 D10 -0.00036 0.00026 -0.00066 0.00029 -0.00190 D11 0.00172 0.00053 -0.00105 0.00851 -0.04269 D12 0.00042 0.00030 -0.00091 0.00210 0.00732 D13 0.00010 -0.00059 -0.00124 -0.00017 0.00495 A6 A7 A8 A9 A10 A6 0.29582 A7 0.00141 4.03041 A8 -0.00270 -4.07184 5.33945 A9 -0.00155 -0.06341 0.04247 0.25120 A10 -0.00232 -0.09710 0.89527 0.03978 1.20413 A11 0.00023 -0.00912 0.00762 -0.01244 -0.01072 A12 -0.00254 0.05502 0.09053 0.00606 0.11761 A13 0.00014 0.00728 -0.00646 0.00033 -0.00008 A14 -0.00043 -0.00330 0.01262 0.00021 0.00643 D1 0.00151 -0.00801 0.04871 0.00434 -0.02070 D2 -0.00019 0.00695 -0.05852 -0.00458 0.01152 D3 0.00050 -0.00347 0.10238 0.00141 0.11101 D4 -0.01331 -0.00135 -0.04932 -0.03300 -0.07699 D5 -0.01798 0.00045 -0.01402 0.00062 -0.00798 D6 -0.00161 -0.13106 0.14722 0.09602 -0.11040 D7 -0.00100 0.13146 0.26251 -0.06991 0.46299 D8 0.00035 -0.12530 0.13919 -0.00982 -0.06268 D9 0.00125 0.16550 -0.23613 0.07035 -0.07420 D10 -0.00008 -0.00690 0.01495 -0.00745 0.01137 D11 -0.00069 -0.01234 0.38647 -0.00484 0.38719 D12 0.00047 -0.00329 -0.01464 0.00238 -0.01729 D13 0.00042 -0.00367 0.09885 0.00392 0.08948 A11 A12 A13 A14 D1 A11 0.29427 A12 0.14684 0.42839 A13 0.00372 0.02725 0.27058 A14 -0.01898 -0.01518 0.11888 0.27381 D1 -0.00100 -0.00231 0.00018 0.00114 0.13224 D2 0.00069 -0.00005 0.00025 -0.00007 -0.10070 D3 -0.00035 -0.00034 0.00031 0.00006 -0.00909 D4 -0.00024 0.00409 -0.00070 -0.00066 -0.07314 D5 0.00024 -0.00256 0.00026 -0.00031 0.01727 D6 -0.00722 0.03947 0.00728 0.00108 0.00021 D7 0.00656 -0.02191 -0.00786 -0.00163 0.06857 D8 0.01682 -0.00089 0.00050 0.00129 0.00137 D9 -0.02476 0.03427 0.00315 -0.00118 0.00379 D10 0.02319 0.02755 -0.00085 0.00158 -0.00027 D11 -0.01924 0.10099 0.00112 0.00821 -0.00118 D12 0.00628 -0.01867 -0.01080 -0.00896 -0.00043 D13 0.00915 0.02769 0.01230 0.00825 -0.00090 D2 D3 D4 D5 D6 D2 0.10032 D3 0.00044 0.16501 D4 0.04914 -0.16022 0.43591 D5 -0.00130 0.04515 -0.06655 0.09496 D6 -0.00015 0.00037 -0.00026 0.00063 0.60437 D7 -0.07100 0.11531 -0.32336 -0.00650 -0.60909 D8 -0.00125 -0.00044 -0.00050 -0.00031 0.17944 D9 0.00116 0.04525 -0.05232 -0.00112 0.19401 D10 0.00037 -0.00070 0.00116 -0.00115 -0.00178 D11 -0.00213 0.05183 -0.04729 -0.00422 0.00118 D12 0.00078 0.00018 0.00071 -0.00037 -0.00557 D13 0.00118 -0.00044 0.00029 0.00045 -0.00123 D7 D8 D9 D10 D11 D7 1.16226 D8 -0.17739 0.24448 D9 -0.09556 -0.12731 0.33059 D10 0.00655 0.00310 -0.00328 0.10145 D11 0.20442 0.00707 0.09164 -0.08794 0.40423 D12 -0.00185 -0.00225 0.00828 -0.02965 0.02350 D13 0.04420 -0.00062 0.03817 -0.03821 0.13734 D12 D13 D12 0.09898 D13 -0.01401 0.11877 ANGLE THETA= 132.90675 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 117 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.62818 0.00001 0.00000 0.00006 0.00006 4.62824 B2 2.03077 -0.00055 0.00000 -0.00078 -0.00078 2.02999 B3 2.04490 0.00012 0.00000 0.00015 0.00015 2.04505 B4 2.04536 -0.00018 0.00000 -0.00028 -0.00028 2.04508 B5 2.02193 0.00051 0.00000 0.00070 0.00070 2.02263 B6 2.50165 0.00012 0.00000 0.00016 0.00016 2.50181 B7 2.03331 -0.00036 0.00000 -0.00051 -0.00051 2.03279 B8 4.27516 -0.00044 0.00000 -0.00044 -0.00044 4.27473 B9 3.18253 0.00041 0.00000 0.00053 0.00053 3.18306 B10 2.04463 0.00029 0.00000 0.00040 0.00040 2.04503 B11 2.80686 -0.00005 0.00000 -0.00015 -0.00015 2.80672 B12 2.03344 -0.00046 0.00000 -0.00064 -0.00064 2.03280 B13 2.50164 0.00016 0.00000 0.00017 0.00017 2.50181 B14 2.03078 -0.00056 0.00000 -0.00079 -0.00079 2.02999 B15 2.02203 0.00043 0.00000 0.00060 0.00060 2.02263 A1 2.65142 -0.00001 0.00000 0.00000 0.00000 2.65142 A2 1.59722 -0.00001 0.00000 0.00001 0.00001 1.59723 A3 2.43820 0.00003 0.00000 0.00009 0.00009 2.43829 A4 1.60879 0.00001 0.00000 0.00000 0.00000 1.60879 A5 0.54514 -0.00015 0.00000 -0.00007 -0.00007 0.54508 A6 2.08886 -0.00002 0.00000 -0.00005 -0.00005 2.08881 A7 2.34361 -0.00046 0.00000 -0.00024 -0.00024 2.34336 A8 1.87098 0.00037 0.00000 -0.00005 -0.00005 1.87094 A9 1.86476 -0.00013 0.00000 -0.00022 -0.00022 1.86454 A10 1.87101 0.00008 0.00000 -0.00008 -0.00008 1.87093 A11 2.04268 -0.00002 0.00000 0.00000 0.00000 2.04269 A12 2.11595 0.00014 0.00000 0.00007 0.00007 2.11602 A13 2.13094 -0.00004 0.00000 -0.00004 -0.00004 2.13091 A14 2.12877 -0.00004 0.00000 -0.00009 -0.00009 2.12868 D1 2.87699 -0.00011 0.00000 -0.00053 -0.00053 2.87646 D2 0.73556 -0.00020 0.00000 -0.00100 -0.00100 0.73456 D3 -0.39584 0.00012 0.00000 0.00032 0.00032 -0.39553 D4 2.45908 0.00013 0.00000 0.00030 0.00030 2.45939 D5 2.84943 0.00005 0.00000 0.00019 0.00019 2.84962 D6 1.26066 0.00008 0.00000 0.00013 0.00013 1.26079 D7 1.29362 0.00007 0.00000 0.00006 0.00006 1.29369 D8 1.14725 -0.00004 0.00000 -0.00006 -0.00006 1.14719 D9 -0.96043 -0.00002 0.00000 -0.00002 -0.00002 -0.96046 D10 -1.56320 -0.00007 0.00000 -0.00013 -0.00013 -1.56332 D11 1.29366 0.00007 0.00000 0.00004 0.00004 1.29370 D12 -2.91417 -0.00024 0.00000 -0.00044 -0.00044 -2.91461 D13 0.33953 0.00001 0.00000 0.00000 0.00000 0.33953 Item Value Threshold Pt 23 Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.001002 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in energy=-8.619155D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.449160( 1) 3 3 H 2 1.074226( 2) 1 151.915( 16) 4 4 H 1 1.082194( 3) 2 91.515( 17) 3 164.809( 30) 0 5 5 H 1 1.082207( 4) 2 139.704( 18) 3 42.087( 31) 0 6 6 H 2 1.070328( 5) 1 92.177( 19) 4 -22.662( 32) 0 7 7 C 2 1.323899( 6) 1 31.231( 20) 4 140.912( 33) 0 8 8 H 7 1.075707( 7) 2 119.680( 21) 1 163.271( 34) 0 9 9 H 1 2.262088( 8) 7 134.265( 22) 2 72.238( 35) 0 10 10 C 1 1.684405( 9) 7 107.197( 23) 2 74.123( 36) 0 11 11 H 10 1.082185( 10) 1 106.830( 24) 7 65.729( 37) 0 12 12 C 10 1.485250( 11) 1 107.197( 25) 7 -55.030( 38) 0 13 13 H 12 1.075712( 12) 10 117.037( 26) 1 -89.572( 39) 0 14 14 C 12 1.323898( 13) 10 121.239( 27) 1 74.124( 40) 0 15 15 H 14 1.074225( 14) 12 122.092( 28) 10 -166.995( 41) 0 16 16 H 14 1.070332( 15) 12 121.964( 29) 10 19.454( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.449160 3 1 0 0.505724 0.000000 3.396896 4 1 0 -1.044016 -0.283475 -0.028607 5 1 0 0.519420 -0.469122 -0.825409 6 1 0 -1.060476 0.139070 2.489817 7 6 0 0.627579 -0.278061 1.317111 8 1 0 1.688765 -0.454002 1.325709 9 1 0 -0.442882 1.883582 -1.171756 10 6 0 0.059621 1.666414 -0.238175 11 1 0 1.104744 1.933240 -0.325621 12 6 0 -0.591799 2.301383 0.935892 13 1 0 -1.652487 2.469827 0.874870 14 6 0 0.013770 2.353989 2.111998 15 1 0 -0.509513 2.618737 3.012022 16 1 0 1.072932 2.234733 2.209802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.449160 0.000000 3 H 3.434336 1.074226 0.000000 4 H 1.082194 2.703638 3.770428 0.000000 5 H 1.082207 3.348533 4.248309 1.764564 0.000000 6 H 2.709823 1.070328 1.815245 2.553679 3.722458 7 C 1.485245 1.323899 2.101826 2.145976 2.153740 8 H 2.194436 2.078506 2.428070 3.054724 2.448449 9 H 2.262088 4.105491 5.031930 2.522754 2.565385 10 C 1.684405 3.162635 4.023642 2.250333 2.262029 11 H 2.250312 3.557707 4.237142 3.101485 2.522645 12 C 2.553915 2.817192 3.543651 2.795755 3.465932 13 H 3.097767 3.362908 4.137456 2.960943 4.030577 14 C 3.162592 2.378052 2.726581 3.557712 4.105362 15 H 4.023638 2.726573 2.834893 4.237210 5.031844 16 H 3.320909 2.490483 2.593251 3.979109 4.102403 6 7 8 9 10 6 H 0.000000 7 C 2.097323 0.000000 8 H 3.043880 1.075707 0.000000 9 H 4.102666 3.465984 4.030577 0.000000 10 C 3.321045 2.553914 3.097743 1.082241 0.000000 11 H 3.979185 2.795730 2.960894 1.764528 1.082185 12 C 2.703690 2.878496 3.597927 2.153814 1.485250 13 H 2.896716 3.597939 4.462735 2.448572 2.194461 14 C 2.490505 2.817142 3.362837 3.348560 2.449117 15 H 2.593261 3.543605 4.137367 4.248398 3.434328 16 H 3.003604 2.703585 2.896579 3.722356 2.709682 11 12 13 14 15 11 H 0.000000 12 C 2.145973 0.000000 13 H 3.054739 1.075712 0.000000 14 C 2.703560 1.323898 2.078538 0.000000 15 H 3.770356 2.101856 2.428164 1.074225 0.000000 16 H 2.553483 2.097289 3.043883 1.070332 1.815255 16 16 H 0.000000 Interatomic angles: C1-C2-H3=151.915 C2-C1-H4= 91.5148 C2-C1-H5=139.7036 H4-C1-H5=109.2275 C1-C2-H6= 92.177 H3-C2-H6=115.6539 C1-C2-C7= 31.2306 H3-C2-C7=122.0888 H6-C2-C7=121.968 C2-C7-H8=119.6801 C2-C1-H9=121.198 H4-C1-H9= 90.8906 H5-C1-H9= 93.4307 C2-C1-C10= 98.1289 H4-C1-C10=106.8314 H5-C1-C10=107.6993 H9-C1-C10= 27.1147 C1-C10-H11=106.8303 C1-C10-C12=107.1966 H11-C10-C12=112.46 C10-C12-H13=117.0373 C10-C12-C14=121.239 H13-C12-C14=119.6828 C12-C14-H15=122.0919 C12-C14-H16=121.9642 H15-C14-H16=115.6545 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810136 1.227661 0.229297 2 6 0 -1.153446 -1.196565 0.289693 3 1 0 -1.406662 -2.129844 -0.178104 4 1 0 -0.830085 1.286305 1.309717 5 1 0 -1.268933 2.116227 -0.184381 6 1 0 -0.773081 -1.266643 1.287697 7 6 0 -1.411375 -0.030586 -0.281859 8 1 0 -1.834250 -0.004019 -1.270604 9 1 0 1.269825 2.115791 0.184276 10 6 0 0.810641 1.227333 -0.229289 11 1 0 0.830592 1.285935 -1.309702 12 6 0 1.411376 -0.031148 0.281895 13 1 0 1.834276 -0.004755 1.270640 14 6 0 1.152943 -1.196992 -0.289705 15 1 0 1.405778 -2.130426 0.177987 16 1 0 0.772525 -1.266793 -1.287713 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5675084 3.9648789 2.4365555 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4059842370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.655264477 A.U. after 8 cycles Convg = 0.2692D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.83D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000722015 0.020782926 -0.003888615 2 6 0.001303575 -0.029231106 0.004377660 3 1 0.000017729 -0.003497437 0.000381050 4 1 0.000139683 0.000756285 -0.000026352 5 1 -0.000283958 0.000882025 -0.000034700 6 1 0.000373038 -0.000212594 0.000182456 7 6 0.001482393 0.000866186 0.000750905 8 1 -0.000027950 -0.000751805 -0.000233711 9 1 0.000282803 -0.000863984 0.000244373 10 6 0.000726053 -0.021032206 0.002096169 11 1 -0.000132926 -0.000731640 0.000189741 12 6 -0.001499357 -0.000623586 0.000931161 13 1 0.000039146 0.000655533 -0.000433477 14 6 -0.001301273 0.029282785 -0.004031855 15 1 -0.000017716 0.003461649 -0.000618079 16 1 -0.000379225 0.000256969 0.000113275 ------------------------------------------------------------------- Cartesian Forces: Max 0.029282785 RMS 0.007474909 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.017892( 1) 3 H 2 0.000345( 2) 1 0.000332( 16) 4 H 1 -0.000332( 3) 2 0.000072( 17) 3 -0.002728( 30) 0 5 H 1 -0.000492( 4) 2 0.001297( 18) 3 -0.000614( 31) 0 6 H 2 -0.000390( 5) 1 0.000399( 19) 4 0.000328( 32) 0 7 C 2 -0.022779( 6) 1 -0.031958( 20) 4 0.003818( 33) 0 8 H 7 0.000094( 7) 2 0.000698( 21) 1 0.001241( 34) 0 9 H 1 -0.000901( 8) 7 0.000783( 22) 2 0.000613( 35) 0 10 C 1 0.011306( 9) 7 0.142397( 23) 2 0.060760( 36) 0 11 H 10 -0.000324( 10) 1 -0.001413( 24) 7 -0.000155( 37) 0 12 C 10 0.012315( 11) 1 0.141547( 25) 7 -0.017384( 38) 0 13 H 12 0.000089( 12) 10 -0.000274( 26) 1 -0.001395( 39) 0 14 C 12 -0.003496( 13) 10 0.040909( 27) 1 0.062948( 40) 0 15 H 14 0.000344( 14) 12 -0.001443( 28) 10 -0.005893( 41) 0 16 H 14 -0.000394( 15) 12 0.000347( 29) 10 0.000336( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.142396582 RMS 0.035242285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 23 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.30592 B2 0.00102 0.39572 B3 0.00115 -0.00005 0.37556 B4 0.00694 0.00023 0.00374 0.37632 B5 -0.00130 0.00326 0.00058 -0.00012 0.40453 B6 -0.18024 0.00308 0.00499 -0.00747 0.00769 B7 0.00008 0.00124 -0.00032 0.00112 -0.00018 B8 0.00036 0.00005 0.00047 0.00068 0.00009 B9 0.03985 0.00033 0.00398 0.00318 -0.00346 B10 -0.00052 0.00001 -0.00073 0.00080 -0.00002 B11 -0.01879 0.00002 -0.00029 -0.00062 0.00152 B12 -0.00022 -0.00008 0.00041 0.00003 0.00015 B13 0.01045 -0.00030 0.00063 -0.00016 0.00144 B14 0.00010 0.00032 0.00001 0.00001 0.00052 B15 0.00162 0.00052 -0.00002 -0.00003 -0.00022 A1 0.01247 -0.00014 0.00110 0.00118 -0.02135 A2 0.01047 -0.00080 -0.00279 -0.01766 0.00213 A3 0.08198 0.00236 -0.00985 0.00197 -0.00013 A4 0.00159 -0.02293 0.00135 -0.00059 -0.00261 A5 0.46218 -0.03440 0.02844 -0.00993 0.03363 A6 -0.00586 -0.00187 -0.00409 0.00119 0.00538 A7 -0.00490 -0.00020 0.00278 0.00185 -0.00057 A8 0.07371 -0.00052 -0.01010 -0.01004 -0.00666 A9 -0.00485 0.00015 0.00290 -0.00031 -0.00017 A10 0.02669 0.00108 -0.00381 0.00372 -0.01189 A11 0.00041 0.00020 0.00085 -0.00022 0.00008 A12 -0.01203 0.00079 -0.00052 0.00019 0.00175 A13 -0.00015 -0.00030 0.00007 0.00000 -0.00016 A14 0.00007 -0.00031 -0.00021 0.00007 0.00004 D1 -0.00102 0.00158 0.01161 0.00480 -0.00259 D2 -0.00267 -0.00027 -0.01244 -0.00485 0.00046 D3 0.01659 0.00144 -0.00221 -0.00030 -0.01319 D4 -0.00817 -0.00310 -0.00259 0.00808 0.01700 D5 -0.00164 -0.00084 0.00033 0.00015 0.00097 D6 -0.00112 -0.00006 -0.00046 -0.00035 -0.00012 D7 0.06199 0.00154 0.00945 -0.01112 -0.01953 D8 -0.00119 -0.00002 0.00066 0.00000 -0.00013 D9 0.00360 0.00027 -0.00184 0.00062 -0.00806 D10 0.00127 0.00011 -0.00053 0.00016 -0.00083 D11 -0.01000 -0.00028 -0.00147 -0.00060 -0.00334 D12 -0.00077 -0.00018 0.00001 0.00014 -0.00045 D13 0.00217 0.00009 0.00016 0.00009 -0.00012 B6 B7 B8 B9 B10 B6 0.81052 B7 0.01267 0.38901 B8 0.00039 0.00029 0.21233 B9 -0.04209 0.00007 -0.10221 0.28689 B10 0.00126 0.00041 -0.00060 0.00730 0.37558 B11 0.02451 -0.00031 -0.00680 0.04879 0.00494 B12 0.00001 -0.00006 0.00083 0.00005 -0.00032 B13 -0.01699 -0.00006 0.00008 -0.00754 0.00159 B14 -0.00047 -0.00008 -0.00045 0.00115 -0.00005 B15 0.00014 0.00015 0.00014 -0.00358 0.00058 A1 0.02368 -0.00201 -0.00002 0.00039 0.00006 A2 0.02331 0.00462 -0.00006 -0.00458 0.00023 A3 -0.09327 -0.00120 0.00131 -0.02254 -0.00001 A4 0.03667 0.00513 0.00017 0.00834 -0.00017 A5 -0.15381 0.05021 -0.00097 0.00902 0.00113 A6 0.01311 0.00446 -0.00014 -0.00062 -0.00066 A7 -0.00067 -0.00103 0.67707 -0.21014 0.02222 A8 -0.06674 0.00181 -0.66371 0.47406 -0.02822 A9 0.00462 0.00092 0.00333 0.02882 -0.00629 A10 -0.02322 -0.00055 0.00423 0.30521 -0.00949 A11 0.00006 0.00004 0.00043 -0.00092 0.00403 A12 0.01494 0.00033 -0.00367 0.06644 -0.00395 A13 -0.00017 0.00029 0.00004 0.00094 0.00063 A14 -0.00108 0.00023 0.00005 0.00367 0.00172 D1 0.00104 0.00009 0.00183 -0.02020 0.00023 D2 0.00712 -0.00050 -0.00147 0.01956 -0.00022 D3 -0.02749 -0.00183 0.00096 0.02365 0.00022 D4 0.03297 0.00346 0.00067 -0.04715 -0.00343 D5 0.00338 0.00451 -0.00038 -0.00124 0.00070 D6 0.00162 0.00051 -0.04197 0.01898 -0.03035 D7 -0.05633 -0.00051 0.04047 0.10386 0.03133 D8 0.00016 0.00005 0.00714 -0.02010 -0.00365 D9 0.00738 0.00066 -0.01103 -0.00837 -0.01589 D10 -0.00202 0.00006 0.00096 0.00026 0.00068 D11 0.01499 0.00076 0.00018 0.11261 -0.00095 D12 0.00792 0.00003 0.00017 -0.00089 -0.00167 D13 -0.00662 0.00064 0.00036 0.02136 -0.00165 B11 B12 B13 B14 B15 B11 0.33870 B12 0.00486 0.38900 B13 0.02888 0.00736 0.69952 B14 -0.00052 0.00124 0.00556 0.39572 B15 0.00051 -0.00018 0.00470 0.00326 0.40452 A1 -0.00010 0.00027 -0.00222 -0.00024 -0.00002 A2 0.00000 -0.00009 -0.00142 -0.00005 -0.00011 A3 -0.00169 -0.00023 -0.00150 -0.00012 -0.00027 A4 0.00062 0.00035 -0.00217 -0.00029 0.00001 A5 -0.01807 -0.00103 0.00890 -0.00073 0.00094 A6 -0.00018 -0.00006 -0.00069 -0.00022 0.00018 A7 0.05749 0.00302 0.00680 0.00351 -0.00127 A8 -0.04683 -0.00445 0.00865 -0.00252 -0.01075 A9 -0.02822 -0.00241 0.00504 0.00021 -0.00154 A10 0.00184 -0.00112 0.00471 -0.00176 -0.00824 A11 0.03551 -0.00285 -0.04190 0.00153 -0.00486 A12 0.06994 -0.02439 0.01946 0.00792 -0.01409 A13 0.00608 -0.00216 0.03917 0.00056 -0.02181 A14 -0.00182 0.00537 0.04050 -0.02283 -0.00029 D1 -0.00056 -0.00047 0.00185 -0.00019 -0.00038 D2 0.00054 0.00053 0.00162 0.00006 0.00013 D3 0.00287 0.00071 -0.00609 0.00016 -0.00014 D4 0.00406 -0.00115 0.00173 -0.00011 0.00072 D5 -0.00092 -0.00004 0.00093 -0.00005 0.00080 D6 0.05000 -0.00229 0.01313 0.00226 0.00056 D7 -0.06952 0.00311 -0.00251 -0.00242 -0.00515 D8 0.03482 0.00411 -0.00172 -0.00075 0.00183 D9 0.00260 -0.00505 0.01853 0.00258 -0.00962 D10 0.00638 -0.00555 -0.00806 0.00129 -0.00228 D11 0.02805 0.00516 0.02727 -0.00037 -0.01625 D12 -0.00606 -0.00031 -0.00067 0.00231 0.00077 D13 0.01149 -0.00078 -0.00440 -0.00216 -0.01141 A1 A2 A3 A4 A5 A1 0.26641 A2 0.00124 0.26923 A3 0.00629 0.05348 0.26771 A4 0.11928 0.00102 -0.00061 0.27377 A5 -0.16795 0.17915 -0.07084 0.13790 2.57153 A6 -0.00415 -0.01990 0.00697 0.01811 -0.26758 A7 -0.00015 0.00036 -0.00748 -0.00019 -0.00564 A8 0.00846 0.01738 0.06140 0.02381 -0.07067 A9 0.00034 -0.00498 0.00588 -0.00029 -0.01304 A10 0.00593 0.00940 -0.01861 0.02859 -0.15564 A11 0.00011 -0.00072 0.00060 0.00025 -0.00316 A12 0.00106 -0.00088 -0.00253 0.00000 -0.03071 A13 0.00075 0.00002 -0.00029 -0.00017 -0.00114 A14 -0.00081 -0.00004 0.00009 -0.00096 -0.00036 D1 0.00426 -0.07297 -0.00647 0.00670 -0.02686 D2 0.00112 0.07157 0.00508 0.00096 0.00642 D3 -0.00174 -0.00167 -0.00203 -0.00953 -0.01037 D4 -0.00234 0.08202 -0.03185 0.00164 0.13468 D5 -0.00693 0.00054 0.00165 0.00179 0.03701 D6 0.00000 -0.00170 0.00231 0.00005 0.00297 D7 0.00159 -0.00724 0.07380 0.02969 -0.12522 D8 -0.00002 0.00149 0.00018 -0.00020 -0.00068 D9 -0.00398 0.00454 -0.00382 0.00758 0.00911 D10 -0.00036 0.00026 -0.00066 0.00029 -0.00190 D11 0.00171 0.00053 -0.00104 0.00850 -0.04266 D12 0.00042 0.00030 -0.00091 0.00210 0.00732 D13 0.00009 -0.00059 -0.00125 -0.00017 0.00496 A6 A7 A8 A9 A10 A6 0.29585 A7 0.00141 4.04292 A8 -0.00270 -4.08435 5.35110 A9 -0.00155 -0.06339 0.04244 0.25116 A10 -0.00232 -0.09706 0.89445 0.03975 1.20326 A11 0.00023 -0.00913 0.00763 -0.01243 -0.01071 A12 -0.00254 0.05502 0.09028 0.00605 0.11739 A13 0.00015 0.00728 -0.00646 0.00033 -0.00008 A14 -0.00043 -0.00330 0.01262 0.00021 0.00642 D1 0.00151 -0.00801 0.04874 0.00434 -0.02067 D2 -0.00019 0.00696 -0.05853 -0.00458 0.01151 D3 0.00049 -0.00348 0.10238 0.00141 0.11101 D4 -0.01330 -0.00135 -0.04934 -0.03300 -0.07701 D5 -0.01797 0.00045 -0.01402 0.00062 -0.00798 D6 -0.00161 -0.13151 0.14757 0.09607 -0.11046 D7 -0.00100 0.13193 0.26182 -0.06996 0.46273 D8 0.00035 -0.12529 0.13916 -0.00981 -0.06266 D9 0.00125 0.16548 -0.23601 0.07034 -0.07410 D10 -0.00008 -0.00691 0.01496 -0.00745 0.01138 D11 -0.00069 -0.01233 0.38613 -0.00484 0.38687 D12 0.00047 -0.00328 -0.01461 0.00238 -0.01725 D13 0.00042 -0.00368 0.09884 0.00392 0.08948 A11 A12 A13 A14 D1 A11 0.29430 A12 0.14685 0.42836 A13 0.00374 0.02726 0.27058 A14 -0.01898 -0.01520 0.11886 0.27379 D1 -0.00100 -0.00231 0.00018 0.00114 0.13218 D2 0.00069 -0.00005 0.00025 -0.00007 -0.10066 D3 -0.00035 -0.00035 0.00031 0.00006 -0.00909 D4 -0.00024 0.00409 -0.00070 -0.00066 -0.07313 D5 0.00024 -0.00256 0.00026 -0.00031 0.01727 D6 -0.00724 0.03950 0.00729 0.00108 0.00021 D7 0.00658 -0.02206 -0.00787 -0.00164 0.06857 D8 0.01682 -0.00089 0.00050 0.00129 0.00137 D9 -0.02477 0.03424 0.00315 -0.00118 0.00379 D10 0.02318 0.02754 -0.00085 0.00159 -0.00027 D11 -0.01923 0.10086 0.00113 0.00820 -0.00117 D12 0.00627 -0.01865 -0.01080 -0.00899 -0.00043 D13 0.00914 0.02769 0.01232 0.00827 -0.00090 D2 D3 D4 D5 D6 D2 0.10028 D3 0.00044 0.16499 D4 0.04913 -0.16021 0.43588 D5 -0.00130 0.04514 -0.06655 0.09497 D6 -0.00015 0.00037 -0.00027 0.00063 0.60344 D7 -0.07100 0.11532 -0.32337 -0.00650 -0.60816 D8 -0.00125 -0.00044 -0.00051 -0.00031 0.17958 D9 0.00117 0.04525 -0.05232 -0.00112 0.19417 D10 0.00037 -0.00070 0.00116 -0.00115 -0.00178 D11 -0.00213 0.05182 -0.04729 -0.00422 0.00119 D12 0.00078 0.00018 0.00070 -0.00037 -0.00558 D13 0.00118 -0.00044 0.00029 0.00045 -0.00123 D7 D8 D9 D10 D11 D7 1.16124 D8 -0.17752 0.24452 D9 -0.09567 -0.12733 0.33070 D10 0.00655 0.00310 -0.00328 0.10145 D11 0.20428 0.00707 0.09169 -0.08794 0.40413 D12 -0.00182 -0.00225 0.00828 -0.02965 0.02351 D13 0.04419 -0.00062 0.03817 -0.03821 0.13735 D12 D13 D12 0.09896 D13 -0.01401 0.11878 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 133.17922 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.62824 0.00000 0.00000 0.00000 0.00000 4.62824 B2 2.02999 0.00000 0.00000 0.00000 0.00000 2.02999 B3 2.04505 0.00000 0.00000 0.00000 0.00000 2.04505 B4 2.04508 0.00000 0.00000 0.00000 0.00000 2.04507 B5 2.02263 0.00000 0.00000 0.00000 0.00000 2.02263 B6 2.50181 0.00000 0.00000 0.00000 0.00000 2.50180 B7 2.03279 0.00000 0.00000 0.00000 0.00000 2.03279 B8 4.27473 0.00000 0.00000 0.00000 0.00000 4.27472 B9 3.18306 0.00000 0.00000 0.00000 0.00000 3.18306 B10 2.04503 0.00000 0.00000 0.00000 0.00000 2.04503 B11 2.80672 0.00000 0.00000 0.00000 0.00000 2.80672 B12 2.03280 0.00000 0.00000 0.00000 0.00000 2.03280 B13 2.50181 0.00000 0.00000 0.00000 0.00000 2.50180 B14 2.02999 0.00000 0.00000 0.00000 0.00000 2.02999 B15 2.02263 0.00000 0.00000 0.00000 0.00000 2.02264 A1 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 A2 1.59723 0.00000 0.00000 0.00000 0.00000 1.59723 A3 2.43829 0.00000 0.00000 0.00000 0.00000 2.43829 A4 1.60879 0.00000 0.00000 0.00000 0.00000 1.60879 A5 0.54508 0.00000 0.00000 0.00000 0.00000 0.54508 A6 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A7 2.34336 0.00000 0.00000 0.00000 0.00000 2.34336 A8 1.87094 0.00000 0.00000 0.00000 0.00000 1.87094 A9 1.86454 0.00000 0.00000 0.00000 0.00000 1.86454 A10 1.87093 0.00000 0.00000 0.00000 0.00000 1.87093 A11 2.04269 0.00000 0.00000 0.00000 0.00000 2.04268 A12 2.11602 0.00000 0.00000 0.00000 0.00000 2.11602 A13 2.13091 0.00000 0.00000 0.00000 0.00000 2.13091 A14 2.12868 0.00000 0.00000 0.00000 0.00000 2.12868 D1 2.87646 0.00000 0.00000 -0.00001 -0.00001 2.87646 D2 0.73456 0.00000 0.00000 0.00000 0.00000 0.73456 D3 -0.39553 0.00000 0.00000 0.00000 0.00000 -0.39553 D4 2.45939 0.00000 0.00000 0.00000 0.00000 2.45938 D5 2.84962 0.00000 0.00000 0.00000 0.00000 2.84961 D6 1.26079 0.00000 0.00000 0.00000 0.00000 1.26079 D7 1.29369 0.00000 0.00000 0.00000 0.00000 1.29369 D8 1.14719 0.00000 0.00000 0.00000 0.00000 1.14719 D9 -0.96046 0.00000 0.00000 0.00000 0.00000 -0.96045 D10 -1.56332 0.00000 0.00000 0.00000 0.00000 -1.56333 D11 1.29370 0.00000 0.00000 0.00000 0.00000 1.29370 D12 -2.91461 0.00000 0.00000 0.00000 0.00000 -2.91462 D13 0.33953 0.00000 0.00000 0.00000 0.00000 0.33953 Item Value Threshold Pt 23 Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in energy=-6.898807D-12 Optimization completed. -- Optimized point # 23 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4492 -DE/DX = 0.0179 ! ! B2 1.0742 -DE/DX = 0.0003 ! ! B3 1.0822 -DE/DX = -0.0003 ! ! B4 1.0822 -DE/DX = -0.0005 ! ! B5 1.0703 -DE/DX = -0.0004 ! ! B6 1.3239 -DE/DX = -0.0228 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.2621 -DE/DX = -0.0009 ! ! B9 1.6844 -DE/DX = 0.0113 ! ! B10 1.0822 -DE/DX = -0.0003 ! ! B11 1.4853 -DE/DX = 0.0123 ! ! B12 1.0757 -DE/DX = 0.0001 ! ! B13 1.3239 -DE/DX = -0.0035 ! ! B14 1.0742 -DE/DX = 0.0003 ! ! B15 1.0703 -DE/DX = -0.0004 ! ! A1 151.9153 -DE/DX = 0.0003 ! ! A2 91.5148 -DE/DX = 0.0001 ! ! A3 139.7036 -DE/DX = 0.0013 ! ! A4 92.1769 -DE/DX = 0.0004 ! ! A5 31.2306 -DE/DX = -0.032 ! ! A6 119.6801 -DE/DX = 0.0007 ! ! A7 134.2649 -DE/DX = 0.0008 ! ! A8 107.1968 -DE/DX = 0.1424 ! ! A9 106.8303 -DE/DX = -0.0014 ! ! A10 107.1966 -DE/DX = 0.1415 ! ! A11 117.0372 -DE/DX = -0.0003 ! ! A12 121.239 -DE/DX = 0.0409 ! ! A13 122.092 -DE/DX = -0.0014 ! ! A14 121.9642 -DE/DX = 0.0003 ! ! D1 164.8087 -DE/DX = -0.0027 ! ! D2 42.0871 -DE/DX = -0.0006 ! ! D3 -22.662 -DE/DX = 0.0003 ! ! D4 140.9123 -DE/DX = 0.0038 ! ! D5 163.2709 -DE/DX = 0.0012 ! ! D6 72.2379 -DE/DX = 0.0006 ! ! D7 74.1227 -DE/DX = 0.0608 ! ! D8 65.7291 -DE/DX = -0.0002 ! ! D9 -55.03 -DE/DX = -0.0174 ! ! D10 -89.572 -DE/DX = -0.0014 ! ! D11 74.1238 -DE/DX = 0.0629 ! ! D12 -166.9952 -DE/DX = -0.0059 ! ! D13 19.4539 -DE/DX = 0.0003 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.81357 NET REACTION COORDINATE UP TO THIS POINT = 2.29515 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.451465( 1) 3 3 H 2 1.074121( 2) 1 151.944( 16) 4 4 H 1 1.082386( 3) 2 91.389( 17) 3 164.842( 30) 0 5 5 H 1 1.082354( 4) 2 139.387( 18) 3 42.796( 31) 0 6 6 H 2 1.070406( 5) 1 92.088( 19) 4 -23.261( 32) 0 7 7 C 2 1.323023( 6) 1 31.228( 20) 4 140.886( 33) 0 8 8 H 7 1.075648( 7) 2 119.709( 21) 1 163.620( 34) 0 9 9 H 1 2.253667( 8) 7 134.539( 22) 2 72.553( 35) 0 10 10 C 1 1.672645( 9) 7 107.383( 23) 2 74.431( 36) 0 11 11 H 10 1.082407( 10) 1 107.041( 24) 7 65.674( 37) 0 12 12 C 10 1.487699( 11) 1 107.383( 25) 7 -55.086( 38) 0 13 13 H 12 1.075637( 12) 10 117.022( 26) 1 -89.611( 39) 0 14 14 C 12 1.323025( 13) 10 121.313( 27) 1 74.432( 40) 0 15 15 H 14 1.074119( 14) 12 122.129( 28) 10 -166.970( 41) 0 16 16 H 14 1.070398( 15) 12 121.974( 29) 10 18.771( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.451465 3 1 0 0.505192 0.000000 3.399367 4 1 0 -1.044422 -0.282938 -0.026238 5 1 0 0.516990 -0.478672 -0.821635 6 1 0 -1.059014 0.150784 2.490470 7 6 0 0.626828 -0.278510 1.320134 8 1 0 1.686814 -0.461186 1.328984 9 1 0 -0.434342 1.869905 -1.180602 10 6 0 0.066382 1.653138 -0.245906 11 1 0 1.111898 1.918910 -0.334605 12 6 0 -0.583441 2.302957 0.924014 13 1 0 -1.642905 2.477435 0.860077 14 6 0 0.022169 2.368265 2.098478 15 1 0 -0.499959 2.643452 2.995911 16 1 0 1.079892 2.238243 2.198812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.451465 0.000000 3 H 3.436701 1.074121 0.000000 4 H 1.082386 2.703679 3.770427 0.000000 5 H 1.082354 3.348073 4.248073 1.763230 0.000000 6 H 2.710478 1.070406 1.815370 2.553850 3.721566 7 C 1.487694 1.323023 2.101326 2.146116 2.153905 8 H 2.196413 2.077979 2.428046 3.054185 2.448256 9 H 2.253667 4.108175 5.035412 2.517834 2.559239 10 C 1.672645 3.164346 4.026591 2.242885 2.253692 11 H 2.242876 3.560999 4.241798 3.097247 2.517839 12 C 2.549081 2.824380 3.551915 2.793266 3.463481 13 H 3.094600 3.371845 4.147288 2.960303 4.028880 14 C 3.164298 2.394529 2.744868 3.561027 4.108158 15 H 4.026572 2.744853 2.856737 4.241884 5.035425 16 H 3.318234 2.497946 2.604102 3.977426 4.101413 6 7 8 9 10 6 H 0.000000 7 C 2.096674 0.000000 8 H 3.043539 1.075648 0.000000 9 H 4.101507 3.463444 4.028809 0.000000 10 C 3.318335 2.549087 3.094583 1.082298 0.000000 11 H 3.977459 2.793225 2.960221 1.763227 1.082407 12 C 2.704035 2.878477 3.599797 2.153873 1.487699 13 H 2.900417 3.599801 4.465690 2.448282 2.196435 14 C 2.497967 2.824331 3.371788 3.348003 2.451428 15 H 2.604114 3.551864 4.147215 4.248051 3.436691 16 H 3.002911 2.703958 2.900323 3.721426 2.710387 11 12 13 14 15 11 H 0.000000 12 C 2.146109 0.000000 13 H 3.054202 1.075637 0.000000 14 C 2.703575 1.323025 2.077986 0.000000 15 H 3.770329 2.101348 2.428101 1.074119 0.000000 16 H 2.553664 2.096658 3.043526 1.070398 1.815349 16 16 H 0.000000 Interatomic angles: C1-C2-H3=151.9442 C2-C1-H4= 91.389 C2-C1-H5=139.3866 H4-C1-H5=109.0803 C1-C2-H6= 92.0883 H3-C2-H6=115.6687 C1-C2-C7= 31.2281 H3-C2-C7=122.1266 H6-C2-C7=121.9755 C2-C7-H8=119.7094 C2-C1-H9=121.5914 H4-C1-H9= 91.0442 H5-C1-H9= 93.5161 C2-C1-C10= 98.4541 H4-C1-C10=107.0427 H5-C1-C10=107.8505 H9-C1-C10= 27.2012 C1-C10-H11=107.041 C1-C10-C12=107.3827 H11-C10-C12=112.2781 C10-C12-H13=117.0223 C10-C12-C14=121.3129 H13-C12-C14=119.7109 C12-C14-H15=122.1288 C12-C14-H16=121.9744 H15-C14-H16=115.6674 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804501 1.227831 -0.227908 2 6 0 1.161515 -1.196676 -0.291052 3 1 0 1.417826 -2.129530 0.175664 4 1 0 0.828154 1.285986 -1.308472 5 1 0 1.265991 2.115819 0.184395 6 1 0 0.774341 -1.267202 -1.286487 7 6 0 1.411211 -0.030938 0.282618 8 1 0 1.836237 -0.003025 1.270339 9 1 0 -1.266546 2.115458 -0.184332 10 6 0 -0.804839 1.227621 0.227906 11 1 0 -0.828474 1.285683 1.308496 12 6 0 -1.411217 -0.031300 -0.282652 13 1 0 -1.836263 -0.003518 -1.270355 14 6 0 -1.161181 -1.196947 0.291060 15 1 0 -1.417236 -2.129910 -0.175574 16 1 0 -0.773975 -1.267305 1.286486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5671694 3.9562175 2.4331377 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3639836177 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.656812350 A.U. after 13 cycles Convg = 0.2224D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 25 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.14D-15 Conv= 1.00D-12. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 55.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000623538 0.018802577 -0.003354613 2 6 0.001054714 -0.028338776 0.004379459 3 1 0.000048681 -0.003592802 0.000450503 4 1 0.000124318 0.000760423 0.000002672 5 1 -0.000247722 0.000842884 -0.000054817 6 1 0.000428855 -0.000333557 0.000228067 7 6 0.001411300 0.000710555 0.000400728 8 1 0.000012177 -0.000766669 -0.000256993 9 1 0.000230544 -0.000814782 0.000162807 10 6 0.000659610 -0.018967653 0.002327337 11 1 -0.000141385 -0.000728565 0.000218663 12 6 -0.001405083 -0.000568356 0.000569320 13 1 -0.000012543 0.000658848 -0.000471092 14 6 -0.001062933 0.028384398 -0.004096919 15 1 -0.000051256 0.003566941 -0.000618582 16 1 -0.000425740 0.000384534 0.000113461 ------------------------------------------------------------------- Cartesian Forces: Max 0.028384398 RMS 0.007091633 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.017429( 1) 3 H 2 0.000420( 2) 1 0.000343( 16) 4 H 1 -0.000319( 3) 2 0.000010( 17) 3 -0.002831( 30) 0 5 H 1 -0.000449( 4) 2 0.001244( 18) 3 -0.000599( 31) 0 6 H 2 -0.000463( 5) 1 0.000496( 19) 4 0.000545( 32) 0 7 C 2 -0.022092( 6) 1 -0.031957( 20) 4 0.003720( 33) 0 8 H 7 0.000140( 7) 2 0.000743( 21) 1 0.001249( 34) 0 9 H 1 -0.000806( 8) 7 0.001022( 22) 2 0.000582( 35) 0 10 C 1 0.012773( 9) 7 0.140098( 23) 2 0.059583( 36) 0 11 H 10 -0.000333( 10) 1 -0.001412( 24) 7 -0.000203( 37) 0 12 C 10 0.011914( 11) 1 0.139532( 25) 7 -0.017759( 38) 0 13 H 12 0.000147( 12) 10 -0.000329( 26) 1 -0.001412( 39) 0 14 C 12 -0.003194( 13) 10 0.040357( 27) 1 0.061818( 40) 0 15 H 14 0.000422( 14) 12 -0.001488( 28) 10 -0.006051( 41) 0 16 H 14 -0.000457( 15) 12 0.000398( 29) 10 0.000528( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.140097792 RMS 0.034714386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 24 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.30342 B2 0.00101 0.39589 B3 0.00121 -0.00005 0.37507 B4 0.00692 0.00023 0.00378 0.37589 B5 -0.00139 0.00326 0.00059 -0.00013 0.40436 B6 -0.18009 0.00313 0.00490 -0.00741 0.00781 B7 0.00007 0.00124 -0.00031 0.00112 -0.00018 B8 0.00042 0.00006 0.00047 0.00067 0.00009 B9 0.03953 0.00035 0.00413 0.00332 -0.00353 B10 -0.00049 0.00001 -0.00075 0.00080 -0.00002 B11 -0.01723 0.00003 -0.00026 -0.00062 0.00148 B12 -0.00021 -0.00008 0.00041 0.00003 0.00014 B13 0.00984 -0.00029 0.00061 -0.00016 0.00148 B14 0.00011 0.00031 0.00001 0.00001 0.00050 B15 0.00157 0.00050 -0.00002 -0.00003 -0.00021 A1 0.01222 -0.00009 0.00111 0.00117 -0.02132 A2 0.01051 -0.00081 -0.00287 -0.01757 0.00214 A3 0.08191 0.00235 -0.00962 0.00181 -0.00013 A4 0.00158 -0.02292 0.00135 -0.00059 -0.00258 A5 0.45701 -0.03444 0.02842 -0.00968 0.03388 A6 -0.00593 -0.00187 -0.00408 0.00118 0.00538 A7 -0.00518 -0.00020 0.00282 0.00192 -0.00057 A8 0.07550 -0.00038 -0.01029 -0.01027 -0.00699 A9 -0.00457 0.00015 0.00302 -0.00036 -0.00018 A10 0.02970 0.00116 -0.00377 0.00389 -0.01224 A11 0.00041 0.00019 0.00087 -0.00021 0.00008 A12 -0.01058 0.00078 -0.00050 0.00019 0.00169 A13 -0.00012 -0.00029 0.00007 0.00000 -0.00016 A14 0.00012 -0.00031 -0.00021 0.00007 0.00002 D1 -0.00097 0.00145 0.01180 0.00472 -0.00269 D2 -0.00220 -0.00025 -0.01262 -0.00477 0.00045 D3 0.01634 0.00158 -0.00222 -0.00031 -0.01295 D4 -0.00850 -0.00312 -0.00305 0.00833 0.01685 D5 -0.00173 -0.00083 0.00029 0.00017 0.00097 D6 -0.00102 -0.00006 -0.00049 -0.00033 -0.00012 D7 0.06240 0.00159 0.00988 -0.01145 -0.01964 D8 -0.00122 -0.00002 0.00066 0.00001 -0.00013 D9 0.00370 0.00032 -0.00180 0.00062 -0.00799 D10 0.00122 0.00011 -0.00053 0.00017 -0.00082 D11 -0.00810 -0.00020 -0.00143 -0.00059 -0.00343 D12 -0.00072 -0.00018 0.00001 0.00016 -0.00047 D13 0.00204 0.00011 0.00016 0.00010 -0.00009 B6 B7 B8 B9 B10 B6 0.81545 B7 0.01265 0.38915 B8 0.00031 0.00030 0.21393 B9 -0.04162 0.00008 -0.10316 0.29326 B10 0.00122 0.00041 -0.00058 0.00746 0.37502 B11 0.02268 -0.00030 -0.00666 0.04855 0.00496 B12 0.00000 -0.00006 0.00083 0.00007 -0.00031 B13 -0.01554 -0.00006 0.00001 -0.00736 0.00157 B14 -0.00046 -0.00008 -0.00044 0.00116 -0.00005 B15 0.00023 0.00014 0.00013 -0.00364 0.00059 A1 0.02399 -0.00201 -0.00003 0.00032 0.00006 A2 0.02343 0.00461 -0.00002 -0.00497 0.00019 A3 -0.09336 -0.00118 0.00136 -0.02318 0.00000 A4 0.03691 0.00514 0.00017 0.00826 -0.00018 A5 -0.15175 0.05007 -0.00080 0.00932 0.00118 A6 0.01321 0.00453 -0.00017 -0.00057 -0.00068 A7 -0.00033 -0.00104 0.67307 -0.20964 0.02242 A8 -0.06977 0.00186 -0.65932 0.46718 -0.02842 A9 0.00418 0.00092 0.00337 0.02903 -0.00598 A10 -0.02703 -0.00054 0.00448 0.29937 -0.00946 A11 0.00005 0.00004 0.00045 -0.00094 0.00402 A12 0.01355 0.00036 -0.00359 0.06558 -0.00398 A13 -0.00028 0.00028 0.00003 0.00099 0.00064 A14 -0.00113 0.00024 0.00005 0.00388 0.00170 D1 0.00101 0.00009 0.00187 -0.02035 0.00026 D2 0.00659 -0.00051 -0.00148 0.01990 -0.00025 D3 -0.02649 -0.00179 0.00096 0.02285 0.00022 D4 0.03276 0.00338 0.00065 -0.04651 -0.00357 D5 0.00321 0.00442 -0.00038 -0.00120 0.00070 D6 0.00147 0.00050 -0.04143 0.01891 -0.03007 D7 -0.05779 -0.00054 0.04002 0.10075 0.03123 D8 0.00020 0.00005 0.00718 -0.02034 -0.00372 D9 0.00707 0.00062 -0.01119 -0.00841 -0.01575 D10 -0.00197 0.00006 0.00086 0.00032 0.00069 D11 0.01244 0.00075 0.00013 0.10989 -0.00090 D12 0.00721 0.00004 0.00021 -0.00054 -0.00166 D13 -0.00620 0.00063 0.00034 0.02066 -0.00166 B11 B12 B13 B14 B15 B11 0.33570 B12 0.00482 0.38918 B13 0.02761 0.00736 0.70327 B14 -0.00053 0.00124 0.00560 0.39590 B15 0.00044 -0.00018 0.00473 0.00326 0.40438 A1 -0.00009 0.00026 -0.00211 -0.00023 -0.00001 A2 -0.00002 -0.00010 -0.00141 -0.00005 -0.00010 A3 -0.00180 -0.00025 -0.00147 -0.00013 -0.00028 A4 0.00063 0.00036 -0.00207 -0.00029 0.00000 A5 -0.01706 -0.00104 0.00841 -0.00072 0.00091 A6 -0.00016 -0.00006 -0.00069 -0.00022 0.00017 A7 0.05724 0.00301 0.00698 0.00350 -0.00125 A8 -0.04342 -0.00442 0.00661 -0.00244 -0.01111 A9 -0.02801 -0.00240 0.00482 0.00022 -0.00153 A10 0.00409 -0.00108 0.00216 -0.00162 -0.00858 A11 0.03542 -0.00298 -0.04198 0.00154 -0.00488 A12 0.06953 -0.02444 0.01797 0.00794 -0.01431 A13 0.00610 -0.00216 0.03922 0.00054 -0.02183 A14 -0.00172 0.00537 0.04059 -0.02287 -0.00038 D1 -0.00070 -0.00048 0.00159 -0.00019 -0.00040 D2 0.00068 0.00053 0.00154 0.00006 0.00012 D3 0.00270 0.00069 -0.00570 0.00018 -0.00011 D4 0.00412 -0.00112 0.00180 -0.00013 0.00070 D5 -0.00089 -0.00004 0.00092 -0.00006 0.00079 D6 0.04965 -0.00225 0.01288 0.00224 0.00054 D7 -0.06734 0.00305 -0.00342 -0.00231 -0.00521 D8 0.03479 0.00409 -0.00171 -0.00075 0.00183 D9 0.00246 -0.00506 0.01845 0.00263 -0.00954 D10 0.00642 -0.00546 -0.00776 0.00127 -0.00226 D11 0.02862 0.00501 0.02568 -0.00029 -0.01642 D12 -0.00535 -0.00031 -0.00078 0.00210 0.00058 D13 0.01129 -0.00077 -0.00389 -0.00193 -0.01120 A1 A2 A3 A4 A5 A1 0.26607 A2 0.00124 0.26945 A3 0.00631 0.05192 0.26859 A4 0.11899 0.00101 -0.00064 0.27406 A5 -0.16774 0.17979 -0.07148 0.13850 2.55438 A6 -0.00415 -0.01991 0.00696 0.01813 -0.26736 A7 -0.00016 0.00035 -0.00752 -0.00020 -0.00641 A8 0.00782 0.01808 0.06259 0.02360 -0.06288 A9 0.00033 -0.00519 0.00595 -0.00030 -0.01281 A10 0.00560 0.00928 -0.01912 0.02833 -0.14970 A11 0.00012 -0.00073 0.00057 0.00026 -0.00314 A12 0.00111 -0.00090 -0.00252 0.00003 -0.02849 A13 0.00072 0.00001 -0.00032 -0.00017 -0.00129 A14 -0.00078 -0.00004 0.00007 -0.00095 -0.00026 D1 0.00452 -0.07365 -0.00597 0.00734 -0.02728 D2 0.00114 0.07225 0.00453 0.00094 0.00647 D3 -0.00226 -0.00173 -0.00208 -0.00953 -0.01023 D4 -0.00206 0.08310 -0.03192 0.00103 0.13474 D5 -0.00720 0.00048 0.00157 0.00186 0.03568 D6 0.00000 -0.00173 0.00229 0.00003 0.00312 D7 0.00133 -0.00809 0.07538 0.02927 -0.12358 D8 -0.00002 0.00160 0.00017 -0.00020 -0.00067 D9 -0.00398 0.00458 -0.00390 0.00734 0.00716 D10 -0.00037 0.00024 -0.00068 0.00025 -0.00185 D11 0.00154 0.00050 -0.00106 0.00833 -0.04122 D12 0.00037 0.00030 -0.00099 0.00201 0.00670 D13 0.00008 -0.00059 -0.00127 -0.00017 0.00470 A6 A7 A8 A9 A10 A6 0.29577 A7 0.00148 3.99008 A8 -0.00278 -4.03204 5.28472 A9 -0.00153 -0.06404 0.04347 0.25328 A10 -0.00222 -0.09808 0.88285 0.04062 1.18989 A11 0.00023 -0.00916 0.00767 -0.01250 -0.01061 A12 -0.00248 0.05461 0.09097 0.00632 0.11528 A13 0.00013 0.00724 -0.00622 0.00032 0.00029 A14 -0.00041 -0.00330 0.01369 0.00023 0.00734 D1 0.00142 -0.00804 0.05072 0.00433 -0.02004 D2 -0.00013 0.00693 -0.05847 -0.00456 0.01194 D3 0.00060 -0.00344 0.09922 0.00135 0.10698 D4 -0.01317 -0.00122 -0.04821 -0.03314 -0.07415 D5 -0.01741 0.00045 -0.01391 0.00062 -0.00778 D6 -0.00164 -0.12784 0.14391 0.09594 -0.11009 D7 -0.00099 0.12803 0.25747 -0.06946 0.45511 D8 0.00037 -0.12564 0.13940 -0.00995 -0.06326 D9 0.00119 0.16551 -0.23774 0.07069 -0.07587 D10 -0.00007 -0.00661 0.01443 -0.00719 0.01131 D11 -0.00069 -0.01228 0.37908 -0.00447 0.37892 D12 0.00046 -0.00346 -0.01258 0.00241 -0.01357 D13 0.00040 -0.00368 0.09540 0.00385 0.08678 A11 A12 A13 A14 D1 A11 0.29422 A12 0.14721 0.42636 A13 0.00368 0.02740 0.27068 A14 -0.01891 -0.01488 0.11911 0.27415 D1 -0.00105 -0.00208 0.00015 0.00110 0.13396 D2 0.00074 -0.00004 0.00026 -0.00007 -0.10267 D3 -0.00033 -0.00034 0.00027 0.00006 -0.00925 D4 -0.00020 0.00371 -0.00061 -0.00062 -0.07335 D5 0.00023 -0.00249 0.00028 -0.00027 0.01722 D6 -0.00720 0.03913 0.00721 0.00104 0.00017 D7 0.00651 -0.02012 -0.00779 -0.00109 0.06969 D8 0.01676 -0.00087 0.00050 0.00128 0.00138 D9 -0.02469 0.03548 0.00287 -0.00078 0.00339 D10 0.02275 0.02694 -0.00069 0.00141 -0.00028 D11 -0.01865 0.10049 0.00090 0.00936 -0.00087 D12 0.00618 -0.01677 -0.01034 -0.00795 -0.00047 D13 0.00897 0.02749 0.01120 0.00805 -0.00093 D2 D3 D4 D5 D6 D2 0.10231 D3 0.00041 0.16370 D4 0.04978 -0.15867 0.43504 D5 -0.00118 0.04546 -0.06662 0.09485 D6 -0.00011 0.00033 -0.00020 0.00064 0.59291 D7 -0.07175 0.11106 -0.32149 -0.00631 -0.59754 D8 -0.00126 -0.00045 -0.00052 -0.00029 0.17779 D9 0.00102 0.04295 -0.04954 -0.00111 0.19226 D10 0.00037 -0.00071 0.00119 -0.00112 -0.00180 D11 -0.00204 0.04936 -0.04537 -0.00411 0.00119 D12 0.00083 0.00012 0.00078 -0.00036 -0.00558 D13 0.00116 -0.00051 0.00044 0.00047 -0.00131 D7 D8 D9 D10 D11 D7 1.14274 D8 -0.17572 0.24402 D9 -0.09985 -0.12693 0.32421 D10 0.00641 0.00306 -0.00324 0.10147 D11 0.19812 0.00700 0.08548 -0.08857 0.39476 D12 -0.00118 -0.00224 0.00731 -0.02988 0.02448 D13 0.04214 -0.00066 0.03621 -0.03857 0.13402 D12 D13 D12 0.09807 D13 -0.01401 0.11774 ANGLE THETA= 134.33660 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 117 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.63260 0.00000 0.00000 -0.00004 -0.00004 4.63255 B2 2.02979 0.00008 0.00000 0.00012 0.00012 2.02991 B3 2.04541 0.00000 0.00000 -0.00003 -0.00003 2.04538 B4 2.04535 0.00002 0.00000 0.00002 0.00002 2.04537 B5 2.02277 -0.00007 0.00000 -0.00010 -0.00010 2.02268 B6 2.50015 0.00006 0.00000 0.00010 0.00010 2.50025 B7 2.03268 0.00005 0.00000 0.00007 0.00007 2.03275 B8 4.25881 0.00012 0.00000 0.00039 0.00039 4.25921 B9 3.16084 0.00042 0.00000 0.00058 0.00058 3.16142 B10 2.04545 -0.00003 0.00000 -0.00007 -0.00007 2.04539 B11 2.81134 -0.00012 0.00000 -0.00020 -0.00020 2.81115 B12 2.03266 0.00006 0.00000 0.00009 0.00009 2.03275 B13 2.50015 0.00008 0.00000 0.00010 0.00010 2.50025 B14 2.02979 0.00008 0.00000 0.00012 0.00012 2.02991 B15 2.02276 -0.00006 0.00000 -0.00008 -0.00008 2.02268 A1 2.65193 -0.00001 0.00000 -0.00002 -0.00002 2.65191 A2 1.59504 -0.00002 0.00000 0.00001 0.00001 1.59505 A3 2.43275 0.00002 0.00000 0.00011 0.00011 2.43286 A4 1.60724 0.00003 0.00000 0.00005 0.00005 1.60730 A5 0.54503 -0.00014 0.00000 -0.00005 -0.00005 0.54498 A6 2.08932 -0.00001 0.00000 -0.00002 -0.00002 2.08931 A7 2.34814 0.00007 0.00000 -0.00007 -0.00007 2.34807 A8 1.87419 0.00013 0.00000 -0.00008 -0.00008 1.87411 A9 1.86822 -0.00008 0.00000 -0.00017 -0.00017 1.86805 A10 1.87418 0.00014 0.00000 -0.00008 -0.00008 1.87410 A11 2.04243 -0.00001 0.00000 0.00001 0.00001 2.04243 A12 2.11731 0.00008 0.00000 0.00003 0.00003 2.11734 A13 2.13155 -0.00004 0.00000 -0.00006 -0.00006 2.13149 A14 2.12885 -0.00002 0.00000 -0.00003 -0.00003 2.12882 D1 2.87704 -0.00012 0.00000 -0.00055 -0.00055 2.87649 D2 0.74693 -0.00018 0.00000 -0.00098 -0.00098 0.74595 D3 -0.40599 0.00012 0.00000 0.00031 0.00031 -0.40568 D4 2.45892 0.00011 0.00000 0.00029 0.00029 2.45921 D5 2.85572 0.00006 0.00000 0.00018 0.00018 2.85590 D6 1.26628 0.00005 0.00000 0.00013 0.00013 1.26641 D7 1.29907 0.00011 0.00000 0.00009 0.00009 1.29915 D8 1.14623 -0.00001 0.00000 -0.00002 -0.00002 1.14621 D9 -0.96143 -0.00007 0.00000 -0.00005 -0.00005 -0.96147 D10 -1.56401 -0.00003 0.00000 -0.00008 -0.00008 -1.56409 D11 1.29908 0.00013 0.00000 0.00009 0.00009 1.29917 D12 -2.91418 -0.00022 0.00000 -0.00044 -0.00044 -2.91463 D13 0.32762 0.00004 0.00000 0.00002 0.00002 0.32764 Item Value Threshold Pt 24 Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.000983 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in energy=-7.120100D-08 Optimization completed. -- Optimized point # 24 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4514 -DE/DX = 0.0174 ! ! B2 1.0742 -DE/DX = 0.0004 ! ! B3 1.0824 -DE/DX = -0.0003 ! ! B4 1.0824 -DE/DX = -0.0004 ! ! B5 1.0704 -DE/DX = -0.0005 ! ! B6 1.3231 -DE/DX = -0.0221 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.2539 -DE/DX = -0.0008 ! ! B9 1.673 -DE/DX = 0.0128 ! ! B10 1.0824 -DE/DX = -0.0003 ! ! B11 1.4876 -DE/DX = 0.0119 ! ! B12 1.0757 -DE/DX = 0.0001 ! ! B13 1.3231 -DE/DX = -0.0032 ! ! B14 1.0742 -DE/DX = 0.0004 ! ! B15 1.0704 -DE/DX = -0.0005 ! ! A1 151.943 -DE/DX = 0.0003 ! ! A2 91.3897 -DE/DX = 0.0 ! ! A3 139.3926 -DE/DX = 0.0012 ! ! A4 92.0913 -DE/DX = 0.0005 ! ! A5 31.2251 -DE/DX = -0.032 ! ! A6 119.7085 -DE/DX = 0.0007 ! ! A7 134.5343 -DE/DX = 0.001 ! ! A8 107.3785 -DE/DX = 0.1401 ! ! A9 107.0314 -DE/DX = -0.0014 ! ! A10 107.3782 -DE/DX = 0.1395 ! ! A11 117.0228 -DE/DX = -0.0003 ! ! A12 121.3148 -DE/DX = 0.0404 ! ! A13 122.1251 -DE/DX = -0.0015 ! ! A14 121.9725 -DE/DX = 0.0004 ! ! D1 164.8106 -DE/DX = -0.0028 ! ! D2 42.7398 -DE/DX = -0.0006 ! ! D3 -23.2435 -DE/DX = 0.0005 ! ! D4 140.9025 -DE/DX = 0.0037 ! ! D5 163.6311 -DE/DX = 0.0012 ! ! D6 72.5599 -DE/DX = 0.0006 ! ! D7 74.4361 -DE/DX = 0.0596 ! ! D8 65.6728 -DE/DX = -0.0002 ! ! D9 -55.0884 -DE/DX = -0.0178 ! ! D10 -89.616 -DE/DX = -0.0014 ! ! D11 74.437 -DE/DX = 0.0618 ! ! D12 -166.9957 -DE/DX = -0.0061 ! ! D13 18.7722 -DE/DX = 0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.45078 NET REACTION COORDINATE UP TO THIS POINT = 2.39513 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.453672( 1) 3 3 H 2 1.074432( 2) 1 151.967( 16) 4 4 H 1 1.082477( 3) 2 91.265( 17) 3 164.743( 30) 0 5 5 H 1 1.082582( 4) 2 139.095( 18) 3 43.264( 31) 0 6 6 H 2 1.070118( 5) 1 92.012( 19) 4 -23.784( 32) 0 7 7 C 2 1.322386( 6) 1 31.213( 20) 4 140.931( 33) 0 8 8 H 7 1.075836( 7) 2 119.735( 21) 1 164.015( 34) 0 9 9 H 1 2.246199( 8) 7 134.798( 22) 2 72.898( 35) 0 10 10 C 1 1.662161( 9) 7 107.550( 23) 2 74.761( 36) 0 11 11 H 10 1.082406( 10) 1 107.210( 24) 7 65.614( 37) 0 12 12 C 10 1.489690( 11) 1 107.550( 25) 7 -55.154( 38) 0 13 13 H 12 1.075873( 12) 10 117.011( 26) 1 -89.670( 39) 0 14 14 C 12 1.322382( 13) 10 121.394( 27) 1 74.762( 40) 0 15 15 H 14 1.074436( 14) 12 122.149( 28) 10 -167.052( 41) 0 16 16 H 14 1.070148( 15) 12 121.976( 29) 10 18.093( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.453672 3 1 0 0.504963 0.000000 3.402048 4 1 0 -1.044072 -0.284782 -0.023899 5 1 0 0.516207 -0.485835 -0.818217 6 1 0 -1.057637 0.158571 2.491245 7 6 0 0.626960 -0.276674 1.322708 8 1 0 1.686493 -0.463038 1.331752 9 1 0 -0.431818 1.855709 -1.189659 10 6 0 0.068010 1.641326 -0.253384 11 1 0 1.113075 1.908483 -0.343215 12 6 0 -0.582184 2.303110 0.912148 13 1 0 -1.641211 2.480520 0.845140 14 6 0 0.023340 2.382987 2.085031 15 1 0 -0.498726 2.668254 2.979728 16 1 0 1.079701 2.246134 2.187930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.453672 0.000000 3 H 3.439320 1.074432 0.000000 4 H 1.082477 2.703617 3.770639 0.000000 5 H 1.082582 3.347800 4.248153 1.762337 0.000000 6 H 2.711096 1.070118 1.815606 2.553956 3.720857 7 C 1.489693 1.322386 2.101210 2.146104 2.153968 8 H 2.198233 2.077828 2.428280 3.053776 2.447950 9 H 2.246199 4.111445 5.040336 2.513077 2.553340 10 C 1.662161 3.166501 4.030765 2.235907 2.246048 11 H 2.235853 3.564242 4.247246 3.092839 2.512894 12 C 2.544654 2.831880 3.561713 2.790467 3.461046 13 H 3.092057 3.381409 4.158945 2.959511 4.027465 14 C 3.166469 2.411445 2.764981 3.564259 4.111193 15 H 4.030767 2.764967 2.881896 4.247305 5.040114 16 H 3.316310 2.506291 2.617160 3.975945 4.100988 6 7 8 9 10 6 H 0.000000 7 C 2.095896 0.000000 8 H 3.043201 1.075836 0.000000 9 H 4.101339 3.461222 4.027573 0.000000 10 C 3.316418 2.544645 3.092004 1.082773 0.000000 11 H 3.975970 2.790433 2.959465 1.762369 1.082406 12 C 2.705300 2.878519 3.602018 2.154152 1.489690 13 H 2.905455 3.602054 4.469333 2.448148 2.198281 14 C 2.506301 2.831835 3.381326 3.347952 2.453618 15 H 2.617156 3.561668 4.158845 4.248352 3.439300 16 H 3.003021 2.705207 2.905314 3.720918 2.710964 11 12 13 14 15 11 H 0.000000 12 C 2.146059 0.000000 13 H 3.053769 1.075873 0.000000 14 C 2.703527 1.322382 2.077877 0.000000 15 H 3.770557 2.101233 2.428370 1.074436 0.000000 16 H 2.553785 2.095884 3.043252 1.070148 1.815643 16 16 H 0.000000 Interatomic angles: C1-C2-H3=151.9669 C2-C1-H4= 91.2651 C2-C1-H5=139.0955 H4-C1-H5=108.9752 C1-C2-H6= 92.0121 H3-C2-H6=115.6904 C1-C2-C7= 31.2133 H3-C2-C7=122.1461 H6-C2-C7=121.9794 C2-C7-H8=119.7345 C2-C1-H9=121.9806 H4-C1-H9= 91.1593 H5-C1-H9= 93.562 C2-C1-C10= 98.7685 H4-C1-C10=107.2106 H5-C1-C10=107.9642 H9-C1-C10= 27.2932 C1-C10-H11=107.2103 C1-C10-C12=107.5504 H11-C10-C12=112.1289 C10-C12-H13=117.0105 C10-C12-C14=121.3942 H13-C12-C14=119.7367 C12-C14-H15=122.1485 C12-C14-H16=121.976 H15-C14-H16=115.6913 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799313 1.227982 0.226605 2 6 0 -1.170018 -1.196634 0.292356 3 1 0 -1.430988 -2.129101 -0.173265 4 1 0 -0.825946 1.285543 1.307223 5 1 0 -1.262723 2.115702 -0.184720 6 1 0 -0.776867 -1.267845 1.285087 7 6 0 -1.411059 -0.030880 -0.283511 8 1 0 -1.838394 -0.001458 -1.270396 9 1 0 1.263758 2.115333 0.184661 10 6 0 0.799864 1.227611 -0.226618 11 1 0 0.826515 1.285141 -1.307165 12 6 0 1.411055 -0.031501 0.283538 13 1 0 1.838429 -0.002269 1.270453 14 6 0 1.169463 -1.197119 -0.292362 15 1 0 1.430008 -2.129749 0.173182 16 1 0 0.776251 -1.268054 -1.285120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5669021 3.9457159 2.4291106 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3002734830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.658295778 A.U. after 13 cycles Convg = 0.2174D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.75D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000537071 0.016994953 -0.002951346 2 6 0.001415146 -0.027519118 0.004455056 3 1 -0.000055527 -0.003612960 0.000240077 4 1 0.000077710 0.000698513 0.000013193 5 1 -0.000284971 0.000795152 -0.000011626 6 1 0.000209759 -0.000375907 0.000287714 7 6 0.001464812 0.000484308 0.000314072 8 1 -0.000125459 -0.000740084 -0.000275247 9 1 0.000334115 -0.000788888 0.000355057 10 6 0.000439147 -0.017077377 0.002217610 11 1 -0.000030091 -0.000649341 0.000223841 12 6 -0.001498508 -0.000365891 0.000409278 13 1 0.000160498 0.000617514 -0.000481324 14 6 -0.001395215 0.027574693 -0.004090512 15 1 0.000062269 0.003514429 -0.000865559 16 1 -0.000236613 0.000450006 0.000159717 ------------------------------------------------------------------- Cartesian Forces: Max 0.027574693 RMS 0.006752136 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.017000( 1) 3 H 2 0.000186( 2) 1 0.000329( 16) 4 H 1 -0.000259( 3) 2 -0.000015( 17) 3 -0.002934( 30) 0 5 H 1 -0.000484( 4) 2 0.001179( 18) 3 -0.000514( 31) 0 6 H 2 -0.000253( 5) 1 0.000600( 19) 4 0.000688( 32) 0 7 C 2 -0.021570( 6) 1 -0.031556( 20) 4 0.003581( 33) 0 8 H 7 0.000002( 7) 2 0.000772( 21) 1 0.001242( 34) 0 9 H 1 -0.000904( 8) 7 0.000207( 22) 2 0.000605( 35) 0 10 C 1 0.014155( 9) 7 0.138297( 23) 2 0.058107( 36) 0 11 H 10 -0.000208( 10) 1 -0.001317( 24) 7 -0.000238( 37) 0 12 C 10 0.011583( 11) 1 0.137049( 25) 7 -0.018127( 38) 0 13 H 12 -0.000026( 12) 10 -0.000366( 26) 1 -0.001410( 39) 0 14 C 12 -0.003068( 13) 10 0.039626( 27) 1 0.060416( 40) 0 15 H 14 0.000182( 14) 12 -0.001496( 28) 10 -0.006085( 41) 0 16 H 14 -0.000276( 15) 12 0.000492( 29) 10 0.000661( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.138296908 RMS 0.034156346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 25 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.30138 B2 0.00101 0.39510 B3 0.00126 -0.00005 0.37481 B4 0.00691 0.00024 0.00381 0.37529 B5 -0.00147 0.00327 0.00059 -0.00013 0.40507 B6 -0.18006 0.00318 0.00482 -0.00736 0.00791 B7 0.00007 0.00124 -0.00031 0.00112 -0.00017 B8 0.00046 0.00006 0.00046 0.00067 0.00009 B9 0.03915 0.00036 0.00427 0.00346 -0.00357 B10 -0.00046 0.00002 -0.00076 0.00081 -0.00002 B11 -0.01587 0.00003 -0.00024 -0.00063 0.00143 B12 -0.00020 -0.00008 0.00041 0.00003 0.00014 B13 0.00929 -0.00028 0.00058 -0.00016 0.00152 B14 0.00011 0.00029 0.00002 0.00001 0.00048 B15 0.00152 0.00048 -0.00002 -0.00003 -0.00020 A1 0.01196 -0.00006 0.00111 0.00116 -0.02127 A2 0.01054 -0.00082 -0.00293 -0.01747 0.00215 A3 0.08184 0.00234 -0.00940 0.00168 -0.00013 A4 0.00156 -0.02293 0.00135 -0.00059 -0.00251 A5 0.45300 -0.03448 0.02842 -0.00946 0.03410 A6 -0.00598 -0.00186 -0.00407 0.00118 0.00537 A7 -0.00542 -0.00021 0.00287 0.00199 -0.00057 A8 0.07673 -0.00023 -0.01046 -0.01050 -0.00727 A9 -0.00432 0.00015 0.00312 -0.00040 -0.00018 A10 0.03190 0.00124 -0.00373 0.00404 -0.01252 A11 0.00041 0.00019 0.00089 -0.00021 0.00008 A12 -0.00934 0.00077 -0.00048 0.00019 0.00165 A13 -0.00009 -0.00028 0.00007 0.00000 -0.00015 A14 0.00017 -0.00031 -0.00021 0.00006 0.00000 D1 -0.00092 0.00134 0.01196 0.00464 -0.00275 D2 -0.00178 -0.00024 -0.01276 -0.00470 0.00045 D3 0.01606 0.00168 -0.00222 -0.00033 -0.01270 D4 -0.00874 -0.00311 -0.00348 0.00856 0.01664 D5 -0.00183 -0.00081 0.00026 0.00019 0.00097 D6 -0.00093 -0.00006 -0.00051 -0.00031 -0.00013 D7 0.06241 0.00163 0.01027 -0.01174 -0.01966 D8 -0.00124 -0.00003 0.00066 0.00003 -0.00013 D9 0.00369 0.00036 -0.00177 0.00062 -0.00788 D10 0.00117 0.00011 -0.00053 0.00017 -0.00080 D11 -0.00659 -0.00011 -0.00140 -0.00058 -0.00349 D12 -0.00066 -0.00019 0.00001 0.00018 -0.00049 D13 0.00191 0.00013 0.00016 0.00011 -0.00007 B6 B7 B8 B9 B10 B6 0.81934 B7 0.01264 0.38872 B8 0.00025 0.00030 0.21491 B9 -0.04109 0.00010 -0.10378 0.29899 B10 0.00117 0.00041 -0.00056 0.00760 0.37497 B11 0.02108 -0.00030 -0.00652 0.04826 0.00498 B12 -0.00001 -0.00006 0.00083 0.00009 -0.00031 B13 -0.01424 -0.00006 -0.00004 -0.00719 0.00155 B14 -0.00045 -0.00008 -0.00043 0.00117 -0.00005 B15 0.00030 0.00014 0.00012 -0.00368 0.00059 A1 0.02432 -0.00201 -0.00003 0.00025 0.00006 A2 0.02357 0.00460 0.00002 -0.00535 0.00016 A3 -0.09344 -0.00117 0.00141 -0.02379 0.00001 A4 0.03718 0.00516 0.00016 0.00814 -0.00018 A5 -0.15029 0.04998 -0.00067 0.00980 0.00122 A6 0.01329 0.00456 -0.00019 -0.00052 -0.00071 A7 -0.00006 -0.00105 0.66752 -0.20771 0.02259 A8 -0.07188 0.00191 -0.65343 0.45834 -0.02858 A9 0.00380 0.00092 0.00338 0.02928 -0.00568 A10 -0.02979 -0.00052 0.00468 0.29300 -0.00942 A11 0.00005 0.00004 0.00046 -0.00095 0.00400 A12 0.01234 0.00038 -0.00352 0.06452 -0.00400 A13 -0.00037 0.00028 0.00003 0.00103 0.00065 A14 -0.00115 0.00024 0.00004 0.00405 0.00169 D1 0.00097 0.00010 0.00190 -0.02049 0.00029 D2 0.00611 -0.00052 -0.00150 0.02023 -0.00028 D3 -0.02550 -0.00174 0.00096 0.02200 0.00022 D4 0.03248 0.00329 0.00062 -0.04584 -0.00369 D5 0.00305 0.00432 -0.00039 -0.00114 0.00070 D6 0.00134 0.00050 -0.04066 0.01872 -0.02978 D7 -0.05857 -0.00058 0.03933 0.09752 0.03109 D8 0.00023 0.00005 0.00720 -0.02053 -0.00375 D9 0.00694 0.00058 -0.01131 -0.00848 -0.01561 D10 -0.00191 0.00006 0.00077 0.00036 0.00070 D11 0.01043 0.00073 0.00009 0.10690 -0.00087 D12 0.00654 0.00004 0.00024 -0.00020 -0.00164 D13 -0.00579 0.00061 0.00033 0.01992 -0.00167 B11 B12 B13 B14 B15 B11 0.33333 B12 0.00480 0.38864 B13 0.02650 0.00737 0.70609 B14 -0.00053 0.00124 0.00565 0.39509 B15 0.00038 -0.00017 0.00475 0.00327 0.40499 A1 -0.00008 0.00026 -0.00198 -0.00022 0.00000 A2 -0.00004 -0.00011 -0.00139 -0.00005 -0.00010 A3 -0.00189 -0.00027 -0.00145 -0.00013 -0.00028 A4 0.00064 0.00036 -0.00197 -0.00028 -0.00001 A5 -0.01618 -0.00106 0.00801 -0.00071 0.00088 A6 -0.00015 -0.00006 -0.00070 -0.00022 0.00016 A7 0.05698 0.00301 0.00710 0.00349 -0.00124 A8 -0.04067 -0.00441 0.00495 -0.00235 -0.01140 A9 -0.02784 -0.00239 0.00464 0.00023 -0.00153 A10 0.00587 -0.00105 0.00009 -0.00146 -0.00886 A11 0.03535 -0.00309 -0.04204 0.00155 -0.00489 A12 0.06908 -0.02449 0.01665 0.00795 -0.01451 A13 0.00610 -0.00217 0.03928 0.00052 -0.02182 A14 -0.00163 0.00537 0.04069 -0.02290 -0.00043 D1 -0.00081 -0.00049 0.00135 -0.00019 -0.00041 D2 0.00079 0.00054 0.00147 0.00006 0.00012 D3 0.00254 0.00067 -0.00534 0.00020 -0.00008 D4 0.00417 -0.00110 0.00186 -0.00015 0.00069 D5 -0.00086 -0.00005 0.00090 -0.00006 0.00077 D6 0.04931 -0.00222 0.01263 0.00221 0.00053 D7 -0.06547 0.00300 -0.00415 -0.00220 -0.00524 D8 0.03477 0.00407 -0.00170 -0.00076 0.00184 D9 0.00228 -0.00507 0.01841 0.00267 -0.00944 D10 0.00645 -0.00535 -0.00744 0.00124 -0.00222 D11 0.02890 0.00485 0.02435 -0.00021 -0.01651 D12 -0.00469 -0.00031 -0.00083 0.00192 0.00042 D13 0.01108 -0.00076 -0.00341 -0.00173 -0.01098 A1 A2 A3 A4 A5 A1 0.26586 A2 0.00124 0.26968 A3 0.00632 0.05049 0.26944 A4 0.11875 0.00101 -0.00067 0.27431 A5 -0.16769 0.18052 -0.07204 0.13911 2.54184 A6 -0.00412 -0.01992 0.00694 0.01814 -0.26732 A7 -0.00016 0.00034 -0.00754 -0.00020 -0.00708 A8 0.00710 0.01878 0.06368 0.02329 -0.05537 A9 0.00032 -0.00539 0.00600 -0.00031 -0.01262 A10 0.00520 0.00916 -0.01956 0.02793 -0.14376 A11 0.00013 -0.00075 0.00055 0.00027 -0.00312 A12 0.00112 -0.00091 -0.00250 0.00005 -0.02648 A13 0.00069 0.00001 -0.00034 -0.00017 -0.00141 A14 -0.00074 -0.00004 0.00006 -0.00093 -0.00018 D1 0.00473 -0.07420 -0.00561 0.00777 -0.02747 D2 0.00115 0.07280 0.00411 0.00093 0.00650 D3 -0.00267 -0.00177 -0.00212 -0.00946 -0.00997 D4 -0.00185 0.08405 -0.03189 0.00056 0.13451 D5 -0.00735 0.00042 0.00149 0.00189 0.03423 D6 -0.00001 -0.00177 0.00227 0.00002 0.00325 D7 0.00106 -0.00888 0.07683 0.02874 -0.12149 D8 -0.00003 0.00170 0.00016 -0.00020 -0.00065 D9 -0.00393 0.00461 -0.00398 0.00706 0.00569 D10 -0.00038 0.00023 -0.00070 0.00021 -0.00180 D11 0.00135 0.00048 -0.00107 0.00811 -0.03964 D12 0.00032 0.00029 -0.00107 0.00192 0.00610 D13 0.00007 -0.00059 -0.00129 -0.00018 0.00450 A6 A7 A8 A9 A10 A6 0.29574 A7 0.00155 3.93534 A8 -0.00283 -3.97765 5.21269 A9 -0.00152 -0.06458 0.04432 0.25520 A10 -0.00211 -0.09883 0.86752 0.04138 1.17283 A11 0.00022 -0.00918 0.00770 -0.01256 -0.01051 A12 -0.00241 0.05419 0.09055 0.00654 0.11257 A13 0.00012 0.00721 -0.00603 0.00031 0.00058 A14 -0.00040 -0.00331 0.01462 0.00023 0.00815 D1 0.00134 -0.00806 0.05259 0.00431 -0.01939 D2 -0.00008 0.00690 -0.05842 -0.00453 0.01231 D3 0.00068 -0.00340 0.09596 0.00129 0.10284 D4 -0.01303 -0.00109 -0.04683 -0.03325 -0.07113 D5 -0.01681 0.00044 -0.01374 0.00063 -0.00755 D6 -0.00167 -0.12334 0.13936 0.09566 -0.10965 D7 -0.00098 0.12334 0.25234 -0.06889 0.44571 D8 0.00039 -0.12600 0.13962 -0.01010 -0.06377 D9 0.00114 0.16540 -0.23932 0.07100 -0.07757 D10 -0.00006 -0.00633 0.01389 -0.00696 0.01119 D11 -0.00068 -0.01218 0.37033 -0.00413 0.36938 D12 0.00045 -0.00363 -0.01063 0.00244 -0.01007 D13 0.00038 -0.00368 0.09184 0.00379 0.08398 A11 A12 A13 A14 D1 A11 0.29418 A12 0.14757 0.42443 A13 0.00363 0.02748 0.27072 A14 -0.01884 -0.01459 0.11926 0.27443 D1 -0.00109 -0.00186 0.00011 0.00105 0.13555 D2 0.00080 -0.00003 0.00026 -0.00006 -0.10451 D3 -0.00031 -0.00035 0.00022 0.00005 -0.00939 D4 -0.00016 0.00340 -0.00053 -0.00057 -0.07356 D5 0.00022 -0.00241 0.00030 -0.00023 0.01719 D6 -0.00713 0.03876 0.00713 0.00100 0.00012 D7 0.00643 -0.01880 -0.00772 -0.00063 0.07076 D8 0.01670 -0.00085 0.00050 0.00128 0.00139 D9 -0.02460 0.03627 0.00263 -0.00045 0.00303 D10 0.02227 0.02628 -0.00056 0.00126 -0.00028 D11 -0.01802 0.09938 0.00069 0.01035 -0.00056 D12 0.00607 -0.01497 -0.00990 -0.00708 -0.00050 D13 0.00878 0.02716 0.01021 0.00786 -0.00096 D2 D3 D4 D5 D6 D2 0.10416 D3 0.00037 0.16228 D4 0.05040 -0.15703 0.43404 D5 -0.00107 0.04575 -0.06672 0.09474 D6 -0.00008 0.00029 -0.00015 0.00065 0.58426 D7 -0.07246 0.10674 -0.31940 -0.00610 -0.58880 D8 -0.00127 -0.00046 -0.00054 -0.00027 0.17604 D9 0.00089 0.04071 -0.04686 -0.00110 0.19048 D10 0.00037 -0.00072 0.00122 -0.00109 -0.00179 D11 -0.00197 0.04696 -0.04349 -0.00401 0.00122 D12 0.00087 0.00007 0.00084 -0.00035 -0.00560 D13 0.00115 -0.00056 0.00057 0.00049 -0.00137 D7 D8 D9 D10 D11 D7 1.12547 D8 -0.17394 0.24359 D9 -0.10385 -0.12660 0.31879 D10 0.00625 0.00301 -0.00318 0.10145 D11 0.19139 0.00692 0.07964 -0.08913 0.38485 D12 -0.00051 -0.00223 0.00641 -0.03008 0.02538 D13 0.04012 -0.00069 0.03429 -0.03890 0.13061 D12 D13 D12 0.09719 D13 -0.01403 0.11663 ANGLE THETA= 132.59496 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 117 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.63677 -0.00001 0.00000 -0.00003 -0.00003 4.63673 B2 2.03038 -0.00024 0.00000 -0.00034 -0.00034 2.03004 B3 2.04559 0.00004 0.00000 0.00004 0.00004 2.04563 B4 2.04578 -0.00006 0.00000 -0.00010 -0.00010 2.04569 B5 2.02223 0.00023 0.00000 0.00033 0.00033 2.02256 B6 2.49895 0.00000 0.00000 0.00002 0.00002 2.49897 B7 2.03304 -0.00014 0.00000 -0.00020 -0.00020 2.03284 B8 4.24470 -0.00007 0.00000 0.00014 0.00014 4.24484 B9 3.14103 0.00042 0.00000 0.00055 0.00055 3.14158 B10 2.04545 0.00011 0.00000 0.00015 0.00015 2.04560 B11 2.81511 -0.00005 0.00000 -0.00012 -0.00012 2.81499 B12 2.03311 -0.00018 0.00000 -0.00025 -0.00025 2.03285 B13 2.49894 0.00002 0.00000 0.00003 0.00003 2.49897 B14 2.03039 -0.00024 0.00000 -0.00035 -0.00035 2.03004 B15 2.02229 0.00020 0.00000 0.00029 0.00029 2.02258 A1 2.65232 0.00001 0.00000 0.00002 0.00002 2.65235 A2 1.59288 0.00001 0.00000 0.00003 0.00003 1.59291 A3 2.42767 0.00001 0.00000 0.00007 0.00007 2.42775 A4 1.60591 0.00003 0.00000 0.00005 0.00005 1.60596 A5 0.54477 -0.00010 0.00000 -0.00004 -0.00004 0.54473 A6 2.08976 0.00000 0.00000 -0.00001 -0.00001 2.08975 A7 2.35267 -0.00018 0.00000 -0.00016 -0.00016 2.35251 A8 1.87710 0.00019 0.00000 -0.00006 -0.00006 1.87703 A9 1.87117 -0.00004 0.00000 -0.00011 -0.00011 1.87106 A10 1.87711 0.00009 0.00000 -0.00008 -0.00008 1.87703 A11 2.04222 -0.00002 0.00000 -0.00002 -0.00002 2.04220 A12 2.11873 0.00009 0.00000 0.00005 0.00005 2.11877 A13 2.13189 -0.00001 0.00000 -0.00001 -0.00001 2.13189 A14 2.12888 0.00000 0.00000 -0.00001 -0.00001 2.12887 D1 2.87531 -0.00011 0.00000 -0.00042 -0.00042 2.87489 D2 0.75510 -0.00009 0.00000 -0.00064 -0.00064 0.75445 D3 -0.41510 0.00007 0.00000 0.00019 0.00019 -0.41491 D4 2.45972 0.00006 0.00000 0.00019 0.00019 2.45990 D5 2.86260 0.00003 0.00000 0.00013 0.00013 2.86273 D6 1.27230 0.00005 0.00000 0.00010 0.00010 1.27240 D7 1.30482 0.00006 0.00000 0.00006 0.00006 1.30488 D8 1.14519 -0.00002 0.00000 -0.00004 -0.00004 1.14515 D9 -0.96261 -0.00004 0.00000 -0.00002 -0.00002 -0.96263 D10 -1.56503 -0.00003 0.00000 -0.00007 -0.00007 -1.56511 D11 1.30485 0.00007 0.00000 0.00005 0.00005 1.30490 D12 -2.91562 -0.00016 0.00000 -0.00033 -0.00033 -2.91594 D13 0.31579 0.00002 0.00000 0.00001 0.00001 0.31580 Item Value Threshold Pt 25 Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.000643 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in energy=-1.699386D-07 Optimization completed. -- Optimized point # 25 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4537 -DE/DX = 0.017 ! ! B2 1.0742 -DE/DX = 0.0002 ! ! B3 1.0825 -DE/DX = -0.0003 ! ! B4 1.0825 -DE/DX = -0.0005 ! ! B5 1.0703 -DE/DX = -0.0003 ! ! B6 1.3224 -DE/DX = -0.0216 ! ! B7 1.0757 -DE/DX = 0.0 ! ! B8 2.2463 -DE/DX = -0.0009 ! ! B9 1.6625 -DE/DX = 0.0142 ! ! B10 1.0825 -DE/DX = -0.0002 ! ! B11 1.4896 -DE/DX = 0.0116 ! ! B12 1.0757 -DE/DX = 0.0 ! ! B13 1.3224 -DE/DX = -0.0031 ! ! B14 1.0742 -DE/DX = 0.0002 ! ! B15 1.0703 -DE/DX = -0.0003 ! ! A1 151.9682 -DE/DX = 0.0003 ! ! A2 91.267 -DE/DX = 0.0 ! ! A3 139.0997 -DE/DX = 0.0012 ! ! A4 92.0147 -DE/DX = 0.0006 ! ! A5 31.211 -DE/DX = -0.0316 ! ! A6 119.7338 -DE/DX = 0.0008 ! ! A7 134.7891 -DE/DX = 0.0002 ! ! A8 107.5461 -DE/DX = 0.1383 ! ! A9 107.2038 -DE/DX = -0.0013 ! ! A10 107.5461 -DE/DX = 0.137 ! ! A11 117.0094 -DE/DX = -0.0004 ! ! A12 121.3968 -DE/DX = 0.0396 ! ! A13 122.1482 -DE/DX = -0.0015 ! ! A14 121.9755 -DE/DX = 0.0005 ! ! D1 164.7193 -DE/DX = -0.0029 ! ! D2 43.2271 -DE/DX = -0.0005 ! ! D3 -23.7728 -DE/DX = 0.0007 ! ! D4 140.9421 -DE/DX = 0.0036 ! ! D5 164.0221 -DE/DX = 0.0012 ! ! D6 72.9033 -DE/DX = 0.0006 ! ! D7 74.764 -DE/DX = 0.0581 ! ! D8 65.6122 -DE/DX = -0.0002 ! ! D9 -55.1548 -DE/DX = -0.0181 ! ! D10 -89.674 -DE/DX = -0.0014 ! ! D11 74.7651 -DE/DX = 0.0604 ! ! D12 -167.0712 -DE/DX = -0.0061 ! ! D13 18.0937 -DE/DX = 0.0007 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.57536 NET REACTION COORDINATE UP TO THIS POINT = 2.49512 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.455890( 1) 3 3 H 2 1.073342( 2) 1 152.001( 16) 4 4 H 1 1.082767( 3) 2 91.149( 17) 3 164.606( 30) 0 5 5 H 1 1.082445( 4) 2 138.810( 18) 3 43.687( 31) 0 6 6 H 2 1.071172( 5) 1 91.939( 19) 4 -24.295( 32) 0 7 7 C 2 1.321715( 6) 1 31.194( 20) 4 140.989( 33) 0 8 8 H 7 1.075219( 7) 2 119.757( 21) 1 164.419( 34) 0 9 9 H 1 2.238297( 8) 7 135.021( 22) 2 73.252( 35) 0 10 10 C 1 1.652285( 9) 7 107.712( 23) 2 75.093( 36) 0 11 11 H 10 1.083017( 10) 1 107.369( 24) 7 65.547( 37) 0 12 12 C 10 1.491652( 11) 1 107.709( 25) 7 -55.219( 38) 0 13 13 H 12 1.075086( 12) 10 116.992( 26) 1 -89.739( 39) 0 14 14 C 12 1.321728( 13) 10 121.485( 27) 1 75.092( 40) 0 15 15 H 14 1.073326( 14) 12 122.177( 28) 10 -167.164( 41) 0 16 16 H 14 1.071067( 15) 12 121.976( 29) 10 17.415( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.455890 3 1 0 0.503887 0.000000 3.403603 4 1 0 -1.043713 -0.287359 -0.021706 5 1 0 0.515482 -0.492377 -0.814574 6 1 0 -1.057666 0.165648 2.492126 7 6 0 0.627222 -0.274257 1.325268 8 1 0 1.685633 -0.463407 1.334465 9 1 0 -0.429930 1.841523 -1.197465 10 6 0 0.068363 1.630142 -0.260786 11 1 0 1.113415 1.899481 -0.351603 12 6 0 -0.582743 2.303092 0.900345 13 1 0 -1.640437 2.482441 0.830139 14 6 0 0.022443 2.397917 2.071551 15 1 0 -0.499009 2.692706 2.962179 16 1 0 1.078646 2.255067 2.177453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.455890 0.000000 3 H 3.440700 1.073342 0.000000 4 H 1.082767 2.703774 3.769666 0.000000 5 H 1.082445 3.347251 4.246832 1.761182 0.000000 6 H 2.712340 1.071172 1.815676 2.554361 3.720491 7 C 1.491630 1.321715 2.099977 2.146284 2.153831 8 H 2.199296 2.076944 2.427467 3.052789 2.447133 9 H 2.238297 4.113764 5.043119 2.508242 2.547058 10 C 1.652285 3.168968 4.034202 2.229503 2.238679 11 H 2.229652 3.567876 4.252190 3.089386 2.508556 12 C 2.540559 2.839637 3.570895 2.788029 3.458568 13 H 3.089122 3.390665 4.169335 2.958633 4.025246 14 C 3.168886 2.428626 2.784988 3.567790 4.114196 15 H 4.034126 2.784960 2.907115 4.252183 5.043591 16 H 3.315133 2.515220 2.630421 3.975505 4.100955 6 7 8 9 10 6 H 0.000000 7 C 2.096169 0.000000 8 H 3.043284 1.075219 0.000000 9 H 4.100694 3.458075 4.024796 0.000000 10 C 3.315299 2.540596 3.089229 1.081826 0.000000 11 H 3.975747 2.788085 2.958631 1.760897 1.083017 12 C 2.707025 2.878768 3.603818 2.153417 1.491652 13 H 2.910215 3.603722 4.471588 2.446892 2.199210 14 C 2.515262 2.839580 3.390674 3.346743 2.455888 15 H 2.630412 3.570818 4.169311 4.246401 3.440705 16 H 3.004749 2.706933 2.910183 3.719798 2.712234 11 12 13 14 15 11 H 0.000000 12 C 2.146445 0.000000 13 H 3.052876 1.075086 0.000000 14 C 2.703763 1.321728 2.076877 0.000000 15 H 3.769650 2.099992 2.427480 1.073326 0.000000 16 H 2.554168 2.096073 3.043084 1.071067 1.815575 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.001 C2-C1-H4= 91.1487 C2-C1-H5=138.8101 H4-C1-H5=108.8588 C1-C2-H6= 91.9386 H3-C2-H6=115.7006 C1-C2-C7= 31.1938 H3-C2-C7=122.1756 H6-C2-C7=121.9781 C2-C7-H8=119.7568 C2-C1-H9=122.3432 H4-C1-H9= 91.2877 H5-C1-H9= 93.6187 C2-C1-C10= 99.0812 H4-C1-C10=107.3709 H5-C1-C10=108.0774 H9-C1-C10= 27.352 C1-C10-H11=107.3687 C1-C10-C12=107.7087 H11-C10-C12=111.9796 C10-C12-H13=116.992 C10-C12-C14=121.485 H13-C12-C14=119.7598 C12-C14-H15=122.1773 C12-C14-H16=121.9762 H15-C14-H16=115.7007 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794818 1.227838 -0.225255 2 6 0 1.178381 -1.196959 -0.293291 3 1 0 1.443578 -2.127888 0.170503 4 1 0 0.824559 1.284854 -1.306110 5 1 0 1.260139 2.114956 0.184850 6 1 0 0.779057 -1.269011 -1.284634 7 6 0 1.410940 -0.031270 0.284647 8 1 0 1.840094 -0.000348 1.270024 9 1 0 -1.259977 2.114484 -0.184635 10 6 0 -0.794886 1.227864 0.225175 11 1 0 -0.824591 1.284813 1.306285 12 6 0 -1.410964 -0.031302 -0.284701 13 1 0 -1.840071 -0.000428 -1.269955 14 6 0 -1.178333 -1.196946 0.293332 15 1 0 -1.443487 -2.127926 -0.170348 16 1 0 -0.779035 -1.268857 1.284581 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5672144 3.9342527 2.4248982 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2416986643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.659710443 A.U. after 13 cycles Convg = 0.2117D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.87D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000726508 0.015234031 -0.002337996 2 6 0.000272422 -0.026492768 0.003765445 3 1 0.000333433 -0.003624998 0.000946480 4 1 0.000155359 0.000694700 0.000052033 5 1 -0.000172305 0.000646752 -0.000154576 6 1 0.000976826 -0.000588423 0.000283359 7 6 0.000950082 0.000344986 0.000087756 8 1 0.000329218 -0.000818112 -0.000283719 9 1 -0.000029525 -0.000582947 -0.000318256 10 6 0.001086674 -0.015233250 0.002922620 11 1 -0.000324582 -0.000688699 0.000281209 12 6 -0.000840546 -0.000320343 0.000190865 13 1 -0.000417885 0.000705291 -0.000536236 14 6 -0.000340796 0.026349570 -0.004742985 15 1 -0.000349865 0.003739945 -0.000232137 16 1 -0.000902003 0.000634266 0.000076139 ------------------------------------------------------------------- Cartesian Forces: Max 0.026492768 RMS 0.006373062 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.016512( 1) 3 H 2 0.000992( 2) 1 0.000304( 16) 4 H 1 -0.000335( 3) 2 -0.000093( 17) 3 -0.002982( 30) 0 5 H 1 -0.000260( 4) 2 0.001088( 18) 3 -0.000470( 31) 0 6 H 2 -0.001046( 5) 1 0.000646( 19) 4 0.000870( 32) 0 7 C 2 -0.020890( 6) 1 -0.031210( 20) 4 0.003398( 33) 0 8 H 7 0.000466( 7) 2 0.000790( 21) 1 0.001235( 34) 0 9 H 1 -0.000304( 8) 7 0.002410( 22) 2 0.000473( 35) 0 10 C 1 0.015219( 9) 7 0.133363( 23) 2 0.056783( 36) 0 11 H 10 -0.000508( 10) 1 -0.001256( 24) 7 -0.000303( 37) 0 12 C 10 0.011197( 11) 1 0.134442( 25) 7 -0.018383( 38) 0 13 H 12 0.000564( 12) 10 -0.000394( 26) 1 -0.001407( 39) 0 14 C 12 -0.002866( 13) 10 0.038812( 27) 1 0.059004( 40) 0 15 H 14 0.001005( 14) 12 -0.001516( 28) 10 -0.006093( 41) 0 16 H 14 -0.000967( 15) 12 0.000505( 29) 10 0.000815( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.134441737 RMS 0.033287826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 26 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.29938 B2 0.00101 0.39759 B3 0.00131 -0.00006 0.37410 B4 0.00689 0.00024 0.00384 0.37551 B5 -0.00155 0.00328 0.00059 -0.00013 0.40256 B6 -0.17998 0.00319 0.00475 -0.00731 0.00804 B7 0.00006 0.00124 -0.00030 0.00113 -0.00017 B8 0.00051 0.00006 0.00045 0.00066 0.00009 B9 0.03873 0.00038 0.00442 0.00359 -0.00361 B10 -0.00044 0.00002 -0.00078 0.00081 -0.00002 B11 -0.01462 0.00004 -0.00021 -0.00064 0.00139 B12 -0.00019 -0.00008 0.00041 0.00004 0.00013 B13 0.00876 -0.00027 0.00056 -0.00016 0.00155 B14 0.00012 0.00028 0.00002 0.00001 0.00047 B15 0.00148 0.00047 -0.00002 -0.00003 -0.00020 A1 0.01170 0.00003 0.00112 0.00116 -0.02130 A2 0.01055 -0.00083 -0.00301 -0.01738 0.00216 A3 0.08175 0.00233 -0.00920 0.00154 -0.00013 A4 0.00153 -0.02287 0.00135 -0.00059 -0.00251 A5 0.44907 -0.03450 0.02842 -0.00927 0.03433 A6 -0.00605 -0.00186 -0.00406 0.00117 0.00538 A7 -0.00563 -0.00021 0.00291 0.00205 -0.00057 A8 0.07768 -0.00007 -0.01063 -0.01069 -0.00750 A9 -0.00409 0.00015 0.00321 -0.00044 -0.00019 A10 0.03373 0.00134 -0.00369 0.00419 -0.01275 A11 0.00040 0.00019 0.00091 -0.00020 0.00008 A12 -0.00822 0.00078 -0.00045 0.00020 0.00159 A13 -0.00006 -0.00027 0.00007 0.00000 -0.00015 A14 0.00021 -0.00031 -0.00022 0.00006 -0.00001 D1 -0.00090 0.00124 0.01212 0.00457 -0.00281 D2 -0.00136 -0.00023 -0.01292 -0.00463 0.00044 D3 0.01580 0.00176 -0.00222 -0.00034 -0.01244 D4 -0.00895 -0.00310 -0.00389 0.00878 0.01642 D5 -0.00191 -0.00079 0.00022 0.00021 0.00096 D6 -0.00084 -0.00006 -0.00054 -0.00030 -0.00013 D7 0.06229 0.00168 0.01064 -0.01201 -0.01965 D8 -0.00126 -0.00003 0.00066 0.00004 -0.00012 D9 0.00367 0.00040 -0.00175 0.00062 -0.00776 D10 0.00113 0.00012 -0.00053 0.00018 -0.00079 D11 -0.00524 -0.00003 -0.00137 -0.00057 -0.00354 D12 -0.00062 -0.00019 0.00002 0.00019 -0.00052 D13 0.00179 0.00015 0.00015 0.00011 -0.00005 B6 B7 B8 B9 B10 B6 0.82327 B7 0.01262 0.39015 B8 0.00020 0.00031 0.21715 B9 -0.04054 0.00011 -0.10484 0.30458 B10 0.00113 0.00041 -0.00055 0.00776 0.37355 B11 0.01960 -0.00029 -0.00644 0.04796 0.00501 B12 -0.00002 -0.00006 0.00084 0.00011 -0.00030 B13 -0.01303 -0.00006 -0.00010 -0.00702 0.00154 B14 -0.00045 -0.00008 -0.00043 0.00119 -0.00006 B15 0.00038 0.00013 0.00012 -0.00371 0.00059 A1 0.02468 -0.00201 -0.00003 0.00017 0.00006 A2 0.02371 0.00459 0.00005 -0.00571 0.00013 A3 -0.09349 -0.00116 0.00145 -0.02438 0.00001 A4 0.03739 0.00517 0.00016 0.00803 -0.00019 A5 -0.14890 0.04988 -0.00054 0.01028 0.00126 A6 0.01337 0.00461 -0.00021 -0.00047 -0.00073 A7 0.00017 -0.00106 0.66855 -0.20998 0.02279 A8 -0.07358 0.00195 -0.65411 0.45363 -0.02876 A9 0.00344 0.00091 0.00344 0.02946 -0.00542 A10 -0.03212 -0.00050 0.00491 0.28648 -0.00938 A11 0.00005 0.00004 0.00048 -0.00096 0.00399 A12 0.01122 0.00040 -0.00347 0.06342 -0.00404 A13 -0.00044 0.00028 0.00002 0.00106 0.00066 A14 -0.00118 0.00025 0.00004 0.00421 0.00167 D1 0.00096 0.00011 0.00194 -0.02062 0.00032 D2 0.00563 -0.00053 -0.00151 0.02053 -0.00030 D3 -0.02452 -0.00169 0.00096 0.02119 0.00021 D4 0.03214 0.00320 0.00060 -0.04517 -0.00381 D5 0.00289 0.00422 -0.00039 -0.00109 0.00070 D6 0.00121 0.00049 -0.04016 0.01874 -0.02961 D7 -0.05915 -0.00060 0.03890 0.09408 0.03107 D8 0.00027 0.00004 0.00728 -0.02074 -0.00384 D9 0.00683 0.00055 -0.01148 -0.00844 -0.01549 D10 -0.00185 0.00006 0.00070 0.00040 0.00071 D11 0.00863 0.00072 0.00005 0.10389 -0.00083 D12 0.00591 0.00004 0.00027 0.00011 -0.00163 D13 -0.00540 0.00060 0.00032 0.01920 -0.00168 B11 B12 B13 B14 B15 B11 0.33099 B12 0.00476 0.39046 B13 0.02547 0.00736 0.70895 B14 -0.00053 0.00124 0.00565 0.39763 B15 0.00032 -0.00017 0.00480 0.00327 0.40281 A1 -0.00007 0.00026 -0.00184 -0.00021 0.00001 A2 -0.00006 -0.00011 -0.00137 -0.00005 -0.00010 A3 -0.00198 -0.00028 -0.00144 -0.00014 -0.00029 A4 0.00064 0.00036 -0.00188 -0.00028 -0.00002 A5 -0.01536 -0.00108 0.00765 -0.00071 0.00085 A6 -0.00013 -0.00006 -0.00070 -0.00022 0.00015 A7 0.05675 0.00300 0.00720 0.00348 -0.00123 A8 -0.03832 -0.00438 0.00345 -0.00225 -0.01164 A9 -0.02767 -0.00238 0.00447 0.00024 -0.00152 A10 0.00737 -0.00101 -0.00176 -0.00129 -0.00910 A11 0.03532 -0.00320 -0.04211 0.00156 -0.00491 A12 0.06862 -0.02453 0.01542 0.00798 -0.01469 A13 0.00610 -0.00217 0.03936 0.00055 -0.02189 A14 -0.00155 0.00537 0.04075 -0.02287 -0.00055 D1 -0.00092 -0.00049 0.00112 -0.00020 -0.00042 D2 0.00090 0.00055 0.00140 0.00006 0.00012 D3 0.00238 0.00065 -0.00499 0.00023 -0.00005 D4 0.00424 -0.00107 0.00191 -0.00017 0.00068 D5 -0.00083 -0.00005 0.00088 -0.00007 0.00076 D6 0.04909 -0.00220 0.01241 0.00218 0.00052 D7 -0.06390 0.00295 -0.00484 -0.00209 -0.00527 D8 0.03475 0.00405 -0.00169 -0.00076 0.00184 D9 0.00212 -0.00507 0.01836 0.00270 -0.00933 D10 0.00647 -0.00524 -0.00713 0.00121 -0.00219 D11 0.02908 0.00468 0.02311 -0.00013 -0.01656 D12 -0.00406 -0.00032 -0.00087 0.00175 0.00028 D13 0.01089 -0.00074 -0.00294 -0.00153 -0.01077 A1 A2 A3 A4 A5 A1 0.26574 A2 0.00123 0.26992 A3 0.00633 0.04912 0.27029 A4 0.11856 0.00101 -0.00069 0.27457 A5 -0.16770 0.18124 -0.07262 0.13965 2.53027 A6 -0.00413 -0.01992 0.00694 0.01816 -0.26741 A7 -0.00018 0.00034 -0.00757 -0.00021 -0.00769 A8 0.00639 0.01946 0.06478 0.02297 -0.04824 A9 0.00031 -0.00558 0.00606 -0.00032 -0.01244 A10 0.00478 0.00905 -0.01996 0.02755 -0.13802 A11 0.00013 -0.00076 0.00052 0.00028 -0.00311 A12 0.00114 -0.00093 -0.00249 0.00007 -0.02460 A13 0.00067 0.00000 -0.00036 -0.00016 -0.00151 A14 -0.00071 -0.00005 0.00005 -0.00091 -0.00010 D1 0.00492 -0.07474 -0.00523 0.00815 -0.02756 D2 0.00117 0.07333 0.00368 0.00092 0.00649 D3 -0.00306 -0.00182 -0.00216 -0.00935 -0.00970 D4 -0.00165 0.08495 -0.03185 0.00009 0.13417 D5 -0.00747 0.00035 0.00143 0.00191 0.03278 D6 -0.00002 -0.00180 0.00225 0.00000 0.00337 D7 0.00079 -0.00968 0.07824 0.02823 -0.11939 D8 -0.00003 0.00180 0.00015 -0.00020 -0.00064 D9 -0.00389 0.00463 -0.00406 0.00679 0.00436 D10 -0.00040 0.00021 -0.00072 0.00016 -0.00174 D11 0.00115 0.00045 -0.00107 0.00789 -0.03808 D12 0.00028 0.00029 -0.00114 0.00184 0.00553 D13 0.00005 -0.00060 -0.00132 -0.00018 0.00431 A6 A7 A8 A9 A10 A6 0.29577 A7 0.00161 3.91079 A8 -0.00287 -3.95341 5.16995 A9 -0.00150 -0.06513 0.04516 0.25700 A10 -0.00200 -0.09952 0.85131 0.04205 1.15495 A11 0.00022 -0.00922 0.00775 -0.01261 -0.01039 A12 -0.00235 0.05378 0.08972 0.00675 0.10971 A13 0.00011 0.00717 -0.00589 0.00030 0.00080 A14 -0.00039 -0.00331 0.01547 0.00024 0.00888 D1 0.00125 -0.00808 0.05431 0.00429 -0.01878 D2 -0.00003 0.00687 -0.05836 -0.00451 0.01264 D3 0.00076 -0.00338 0.09284 0.00124 0.09889 D4 -0.01288 -0.00098 -0.04546 -0.03334 -0.06822 D5 -0.01620 0.00044 -0.01360 0.00063 -0.00732 D6 -0.00170 -0.12027 0.13602 0.09555 -0.10940 D7 -0.00096 0.12013 0.24575 -0.06851 0.43626 D8 0.00040 -0.12633 0.13980 -0.01021 -0.06425 D9 0.00108 0.16528 -0.24060 0.07128 -0.07899 D10 -0.00005 -0.00608 0.01340 -0.00674 0.01108 D11 -0.00067 -0.01207 0.36128 -0.00383 0.35961 D12 0.00043 -0.00377 -0.00880 0.00246 -0.00679 D13 0.00036 -0.00369 0.08843 0.00373 0.08128 A11 A12 A13 A14 D1 A11 0.29423 A12 0.14797 0.42265 A13 0.00361 0.02756 0.27083 A14 -0.01878 -0.01433 0.11944 0.27473 D1 -0.00113 -0.00165 0.00008 0.00100 0.13711 D2 0.00085 -0.00002 0.00027 -0.00005 -0.10633 D3 -0.00028 -0.00039 0.00018 0.00004 -0.00952 D4 -0.00012 0.00312 -0.00044 -0.00052 -0.07374 D5 0.00022 -0.00233 0.00031 -0.00019 0.01716 D6 -0.00712 0.03846 0.00708 0.00096 0.00008 D7 0.00639 -0.01779 -0.00769 -0.00022 0.07174 D8 0.01666 -0.00083 0.00049 0.00128 0.00140 D9 -0.02455 0.03693 0.00241 -0.00016 0.00270 D10 0.02178 0.02562 -0.00043 0.00113 -0.00028 D11 -0.01741 0.09811 0.00047 0.01125 -0.00026 D12 0.00595 -0.01328 -0.00945 -0.00625 -0.00052 D13 0.00858 0.02682 0.00925 0.00768 -0.00098 D2 D3 D4 D5 D6 D2 0.10598 D3 0.00034 0.16094 D4 0.05100 -0.15547 0.43301 D5 -0.00097 0.04602 -0.06682 0.09468 D6 -0.00005 0.00025 -0.00010 0.00067 0.57347 D7 -0.07312 0.10265 -0.31734 -0.00590 -0.57793 D8 -0.00129 -0.00046 -0.00056 -0.00025 0.17464 D9 0.00077 0.03858 -0.04433 -0.00110 0.18912 D10 0.00037 -0.00072 0.00125 -0.00106 -0.00180 D11 -0.00190 0.04465 -0.04166 -0.00390 0.00126 D12 0.00091 0.00003 0.00090 -0.00034 -0.00561 D13 0.00114 -0.00062 0.00069 0.00051 -0.00144 D7 D8 D9 D10 D11 D7 1.10615 D8 -0.17252 0.24324 D9 -0.10793 -0.12630 0.31377 D10 0.00611 0.00296 -0.00312 0.10148 D11 0.18464 0.00684 0.07412 -0.08971 0.37519 D12 0.00013 -0.00222 0.00556 -0.03028 0.02623 D13 0.03818 -0.00073 0.03246 -0.03922 0.12736 D12 D13 D12 0.09637 D13 -0.01407 0.11562 ANGLE THETA= 130.09487 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 116 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.64096 0.00000 0.00000 -0.00014 -0.00014 4.64082 B2 2.02832 0.00084 0.00000 0.00124 0.00124 2.02957 B3 2.04613 -0.00010 0.00000 -0.00019 -0.00019 2.04595 B4 2.04553 0.00020 0.00000 0.00030 0.00030 2.04583 B5 2.02422 -0.00082 0.00000 -0.00121 -0.00121 2.02302 B6 2.49768 0.00000 0.00000 0.00005 0.00005 2.49773 B7 2.03187 0.00048 0.00000 0.00070 0.00070 2.03257 B8 4.22977 0.00060 0.00000 0.00117 0.00117 4.23094 B9 3.12237 0.00035 0.00000 0.00059 0.00059 3.12296 B10 2.04660 -0.00035 0.00000 -0.00055 -0.00055 2.04606 B11 2.81881 -0.00015 0.00000 -0.00022 -0.00022 2.81859 B12 2.03162 0.00061 0.00000 0.00090 0.00090 2.03251 B13 2.49770 0.00000 0.00000 0.00003 0.00003 2.49774 B14 2.02829 0.00086 0.00000 0.00126 0.00126 2.02956 B15 2.02402 -0.00072 0.00000 -0.00105 -0.00105 2.02297 A1 2.65292 -0.00003 0.00000 -0.00008 -0.00008 2.65284 A2 1.59084 -0.00004 0.00000 -0.00001 -0.00001 1.59084 A3 2.42269 0.00000 0.00000 0.00009 0.00009 2.42279 A4 1.60463 0.00004 0.00000 0.00010 0.00010 1.60473 A5 0.54443 -0.00010 0.00000 -0.00002 -0.00002 0.54441 A6 2.09015 0.00001 0.00000 0.00002 0.00002 2.09017 A7 2.35655 0.00051 0.00000 0.00008 0.00008 2.35663 A8 1.87993 -0.00005 0.00000 -0.00011 -0.00011 1.87982 A9 1.87394 -0.00001 0.00000 -0.00008 -0.00008 1.87386 A10 1.87987 0.00022 0.00000 -0.00007 -0.00007 1.87980 A11 2.04190 0.00000 0.00000 0.00002 0.00002 2.04192 A12 2.12031 0.00003 0.00000 -0.00002 -0.00002 2.12029 A13 2.13240 -0.00006 0.00000 -0.00012 -0.00012 2.13228 A14 2.12889 0.00000 0.00000 0.00004 0.00004 2.12892 D1 2.87293 -0.00011 0.00000 -0.00046 -0.00046 2.87247 D2 0.76248 -0.00012 0.00000 -0.00078 -0.00078 0.76169 D3 -0.42402 0.00009 0.00000 0.00025 0.00025 -0.42377 D4 2.46072 0.00008 0.00000 0.00024 0.00024 2.46096 D5 2.86965 0.00005 0.00000 0.00014 0.00014 2.86979 D6 1.27849 0.00002 0.00000 0.00011 0.00011 1.27859 D7 1.31061 0.00015 0.00000 0.00010 0.00010 1.31072 D8 1.14401 0.00002 0.00000 0.00000 0.00000 1.14401 D9 -0.96376 -0.00012 0.00000 -0.00007 -0.00007 -0.96383 D10 -1.56624 0.00002 0.00000 -0.00001 -0.00001 -1.56625 D11 1.31060 0.00020 0.00000 0.00012 0.00012 1.31073 D12 -2.91756 -0.00016 0.00000 -0.00035 -0.00035 -2.91791 D13 0.30395 0.00004 0.00000 0.00003 0.00003 0.30398 Item Value Threshold Pt 26 Converged? Maximum Force 0.000855 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.001265 0.001800 YES RMS Displacement 0.000498 0.001200 YES Predicted change in energy=-1.783978D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.455815( 1) 3 3 H 2 1.074000( 2) 1 151.996( 16) 4 4 H 1 1.082668( 3) 2 91.148( 17) 3 164.580( 30) 0 5 5 H 1 1.082604( 4) 2 138.816( 18) 3 43.642( 31) 0 6 6 H 2 1.070534( 5) 1 91.944( 19) 4 -24.280( 32) 0 7 7 C 2 1.321742( 6) 1 31.193( 20) 4 141.002( 33) 0 8 8 H 7 1.075591( 7) 2 119.758( 21) 1 164.427( 34) 0 9 9 H 1 2.238916( 8) 7 135.025( 22) 2 73.258( 35) 0 10 10 C 1 1.652599( 9) 7 107.706( 23) 2 75.099( 36) 0 11 11 H 10 1.082726( 10) 1 107.364( 24) 7 65.547( 37) 0 12 12 C 10 1.491535( 11) 1 107.705( 25) 7 -55.224( 38) 0 13 13 H 12 1.075560( 12) 10 116.993( 26) 1 -89.740( 39) 0 14 14 C 12 1.321745( 13) 10 121.484( 27) 1 75.099( 40) 0 15 15 H 14 1.073995( 14) 12 122.171( 28) 10 -167.184( 41) 0 16 16 H 14 1.070511( 15) 12 121.978( 29) 10 17.417( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.455815 3 1 0 0.504271 0.000000 3.404070 4 1 0 -1.043486 -0.287813 -0.021696 5 1 0 0.515888 -0.491992 -0.814761 6 1 0 -1.057151 0.164794 2.492132 7 6 0 0.627403 -0.273815 1.325155 8 1 0 1.686289 -0.462422 1.334330 9 1 0 -0.431289 1.841634 -1.197966 10 6 0 0.067455 1.630506 -0.260734 11 1 0 1.112096 1.900279 -0.351535 12 6 0 -0.584050 2.302869 0.900362 13 1 0 -1.642313 2.481686 0.830127 14 6 0 0.021123 2.398028 2.071567 15 1 0 -0.500863 2.692884 2.962666 16 1 0 1.076881 2.256011 2.177396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.455815 0.000000 3 H 3.441218 1.074000 0.000000 4 H 1.082668 2.703657 3.770180 0.000000 5 H 1.082604 3.347367 4.247438 1.761332 0.000000 6 H 2.712093 1.070534 1.815716 2.554285 3.720398 7 C 1.491525 1.321742 2.100481 2.146177 2.153899 8 H 2.199510 2.077290 2.427926 3.053026 2.447306 9 H 2.238916 4.114333 5.044365 2.508573 2.547508 10 C 1.652599 3.169028 4.034867 2.229637 2.238981 11 H 2.229662 3.567777 4.252656 3.089187 2.508585 12 C 2.540664 2.839675 3.571582 2.787994 3.458722 13 H 3.089509 3.390991 4.170344 2.958770 4.025699 14 C 3.168970 2.428709 2.785594 3.567756 4.114353 15 H 4.034833 2.785568 2.908050 4.252695 5.044420 16 H 3.315164 2.515308 2.631007 3.975299 4.101126 6 7 8 9 10 6 H 0.000000 7 C 2.095694 0.000000 8 H 3.043085 1.075591 0.000000 9 H 4.101258 3.458626 4.025585 0.000000 10 C 3.315317 2.540674 3.089531 1.082461 0.000000 11 H 3.975422 2.787992 2.958749 1.761227 1.082726 12 C 2.707198 2.878779 3.604109 2.153846 1.491535 13 H 2.910784 3.604088 4.472313 2.447327 2.199498 14 C 2.515329 2.839621 3.390939 3.347252 2.455782 15 H 2.630989 3.571516 4.170260 4.247390 3.441212 16 H 3.004387 2.707095 2.910673 3.720128 2.711950 11 12 13 14 15 11 H 0.000000 12 C 2.146214 0.000000 13 H 3.053052 1.075560 0.000000 14 C 2.703591 1.321745 2.077303 0.000000 15 H 3.770118 2.100506 2.428010 1.073995 0.000000 16 H 2.554071 2.095638 3.043037 1.070511 1.815705 16 16 H 0.000000 Interatomic angles: C1-C2-H3=151.9965 C2-C1-H4= 91.1483 C2-C1-H5=138.8156 H4-C1-H5=108.8679 C1-C2-H6= 91.9441 H3-C2-H6=115.7028 C1-C2-C7= 31.1925 H3-C2-C7=122.1679 H6-C2-C7=121.9821 C2-C7-H8=119.7579 C2-C1-H9=122.3483 H4-C1-H9= 91.2768 H5-C1-H9= 93.6074 C2-C1-C10= 99.0776 H4-C1-C10=107.3652 H5-C1-C10=108.0705 H9-C1-C10= 27.3627 C1-C10-H11=107.3641 C1-C10-C12=107.7047 H11-C10-C12=111.9874 C10-C12-H13=116.9934 C10-C12-C14=121.4837 H13-C12-C14=119.7614 C12-C14-H15=122.1705 C12-C14-H16=121.9782 H15-C14-H16=115.7041 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794796 1.227923 -0.225303 2 6 0 1.178575 -1.196764 -0.293375 3 1 0 1.444326 -2.128158 0.170692 4 1 0 0.824376 1.284921 -1.306065 5 1 0 1.259959 2.115252 0.184943 6 1 0 0.779620 -1.268878 -1.284171 7 6 0 1.410962 -0.031034 0.284613 8 1 0 1.840287 -0.000046 1.270319 9 1 0 -1.260573 2.114807 -0.184807 10 6 0 -0.795192 1.227692 0.225276 11 1 0 -0.824767 1.284633 1.306099 12 6 0 -1.410970 -0.031461 -0.284655 13 1 0 -1.840295 -0.000605 -1.270331 14 6 0 -1.178187 -1.197085 0.293395 15 1 0 -1.443631 -2.128612 -0.170569 16 1 0 -0.779205 -1.268937 1.284175 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5671180 3.9338096 2.4247098 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2316458842 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.659713863 A.U. after 8 cycles Convg = 0.3481D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.50D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000622976 0.015296885 -0.002465361 2 6 0.000999366 -0.026581049 0.004150814 3 1 0.000109538 -0.003608283 0.000511882 4 1 0.000097794 0.000672318 0.000042190 5 1 -0.000236944 0.000694314 -0.000066714 6 1 0.000505313 -0.000496092 0.000304574 7 6 0.001231207 0.000287067 0.000147990 8 1 0.000056740 -0.000767426 -0.000283598 9 1 0.000181526 -0.000663639 0.000074937 10 6 0.000710938 -0.015305537 0.002535927 11 1 -0.000137445 -0.000636247 0.000256310 12 6 -0.001206928 -0.000234812 0.000205196 13 1 -0.000070726 0.000644825 -0.000508686 14 6 -0.001013563 0.026546632 -0.004395261 15 1 -0.000111495 0.003586515 -0.000642239 16 1 -0.000492345 0.000564527 0.000132040 ------------------------------------------------------------------- Cartesian Forces: Max 0.026581049 RMS 0.006399481 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.016537( 1) 3 H 2 0.000503( 2) 1 0.000292( 16) 4 H 1 -0.000274( 3) 2 -0.000075( 17) 3 -0.002982( 30) 0 5 H 1 -0.000378( 4) 2 0.001092( 18) 3 -0.000457( 31) 0 6 H 2 -0.000565( 5) 1 0.000655( 19) 4 0.000834( 32) 0 7 C 2 -0.020922( 6) 1 -0.031083( 20) 4 0.003421( 33) 0 8 H 7 0.000188( 7) 2 0.000785( 21) 1 0.001233( 34) 0 9 H 1 -0.000621( 8) 7 0.001045( 22) 2 0.000539( 35) 0 10 C 1 0.015250( 9) 7 0.134614( 23) 2 0.056640( 36) 0 11 H 10 -0.000313( 10) 1 -0.001244( 24) 7 -0.000288( 37) 0 12 C 10 0.011233( 11) 1 0.134329( 25) 7 -0.018421( 38) 0 13 H 12 0.000210( 12) 10 -0.000387( 26) 1 -0.001402( 39) 0 14 C 12 -0.002877( 13) 10 0.038791( 27) 1 0.058927( 40) 0 15 H 14 0.000506( 14) 12 -0.001514( 28) 10 -0.006068( 41) 0 16 H 14 -0.000547( 15) 12 0.000530( 29) 10 0.000787( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.134613697 RMS 0.033383270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 26 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.29949 B2 0.00100 0.39605 B3 0.00131 -0.00006 0.37433 B4 0.00689 0.00024 0.00384 0.37516 B5 -0.00155 0.00327 0.00059 -0.00013 0.40408 B6 -0.18003 0.00321 0.00475 -0.00731 0.00802 B7 0.00007 0.00124 -0.00030 0.00113 -0.00017 B8 0.00051 0.00006 0.00045 0.00066 0.00009 B9 0.03872 0.00038 0.00441 0.00359 -0.00361 B10 -0.00044 0.00002 -0.00078 0.00081 -0.00002 B11 -0.01465 0.00004 -0.00021 -0.00064 0.00139 B12 -0.00019 -0.00008 0.00041 0.00004 0.00013 B13 0.00877 -0.00027 0.00056 -0.00016 0.00155 B14 0.00012 0.00028 0.00002 0.00001 0.00047 B15 0.00148 0.00047 -0.00002 -0.00003 -0.00020 A1 0.01169 0.00001 0.00111 0.00116 -0.02127 A2 0.01055 -0.00083 -0.00300 -0.01738 0.00216 A3 0.08175 0.00233 -0.00920 0.00155 -0.00013 A4 0.00152 -0.02291 0.00135 -0.00059 -0.00248 A5 0.44934 -0.03452 0.02842 -0.00927 0.03432 A6 -0.00604 -0.00186 -0.00406 0.00118 0.00537 A7 -0.00562 -0.00021 0.00291 0.00205 -0.00057 A8 0.07761 -0.00007 -0.01062 -0.01069 -0.00750 A9 -0.00409 0.00015 0.00321 -0.00044 -0.00019 A10 0.03363 0.00133 -0.00369 0.00418 -0.01274 A11 0.00040 0.00019 0.00091 -0.00020 0.00008 A12 -0.00824 0.00077 -0.00045 0.00020 0.00160 A13 -0.00006 -0.00027 0.00007 0.00000 -0.00015 A14 0.00021 -0.00031 -0.00022 0.00006 -0.00001 D1 -0.00090 0.00124 0.01211 0.00457 -0.00280 D2 -0.00136 -0.00023 -0.01291 -0.00463 0.00044 D3 0.01578 0.00176 -0.00222 -0.00034 -0.01244 D4 -0.00893 -0.00309 -0.00388 0.00877 0.01640 D5 -0.00192 -0.00079 0.00022 0.00021 0.00096 D6 -0.00084 -0.00006 -0.00054 -0.00030 -0.00013 D7 0.06221 0.00168 0.01063 -0.01200 -0.01964 D8 -0.00126 -0.00003 0.00066 0.00004 -0.00012 D9 0.00364 0.00040 -0.00175 0.00062 -0.00775 D10 0.00113 0.00012 -0.00053 0.00018 -0.00079 D11 -0.00529 -0.00003 -0.00137 -0.00057 -0.00353 D12 -0.00062 -0.00019 0.00002 0.00019 -0.00052 D13 0.00179 0.00015 0.00015 0.00011 -0.00004 B6 B7 B8 B9 B10 B6 0.82318 B7 0.01262 0.38929 B8 0.00020 0.00031 0.21651 B9 -0.04053 0.00011 -0.10460 0.30431 B10 0.00113 0.00041 -0.00054 0.00775 0.37420 B11 0.01962 -0.00029 -0.00642 0.04795 0.00500 B12 -0.00002 -0.00006 0.00084 0.00011 -0.00030 B13 -0.01304 -0.00006 -0.00010 -0.00703 0.00154 B14 -0.00044 -0.00008 -0.00043 0.00119 -0.00006 B15 0.00038 0.00013 0.00012 -0.00371 0.00059 A1 0.02467 -0.00201 -0.00003 0.00016 0.00006 A2 0.02372 0.00459 0.00005 -0.00571 0.00013 A3 -0.09349 -0.00116 0.00145 -0.02436 0.00001 A4 0.03742 0.00517 0.00016 0.00801 -0.00019 A5 -0.14902 0.04991 -0.00055 0.01032 0.00126 A6 0.01336 0.00460 -0.00021 -0.00047 -0.00073 A7 0.00017 -0.00106 0.66579 -0.20811 0.02277 A8 -0.07347 0.00195 -0.65137 0.45164 -0.02874 A9 0.00345 0.00091 0.00342 0.02948 -0.00542 A10 -0.03199 -0.00050 0.00489 0.28636 -0.00938 A11 0.00005 0.00004 0.00048 -0.00096 0.00399 A12 0.01124 0.00040 -0.00346 0.06337 -0.00404 A13 -0.00044 0.00028 0.00002 0.00106 0.00066 A14 -0.00117 0.00025 0.00004 0.00420 0.00167 D1 0.00095 0.00011 0.00193 -0.02061 0.00032 D2 0.00564 -0.00053 -0.00151 0.02052 -0.00030 D3 -0.02452 -0.00169 0.00096 0.02116 0.00021 D4 0.03213 0.00320 0.00060 -0.04515 -0.00381 D5 0.00289 0.00422 -0.00039 -0.00108 0.00070 D6 0.00121 0.00049 -0.04001 0.01864 -0.02956 D7 -0.05903 -0.00060 0.03875 0.09410 0.03102 D8 0.00027 0.00004 0.00725 -0.02072 -0.00382 D9 0.00688 0.00055 -0.01145 -0.00849 -0.01549 D10 -0.00184 0.00006 0.00070 0.00039 0.00071 D11 0.00870 0.00072 0.00005 0.10381 -0.00084 D12 0.00591 0.00004 0.00027 0.00012 -0.00163 D13 -0.00540 0.00060 0.00032 0.01917 -0.00168 B11 B12 B13 B14 B15 B11 0.33114 B12 0.00477 0.38936 B13 0.02548 0.00737 0.70888 B14 -0.00053 0.00124 0.00567 0.39606 B15 0.00032 -0.00017 0.00478 0.00327 0.40414 A1 -0.00007 0.00026 -0.00184 -0.00020 0.00001 A2 -0.00005 -0.00011 -0.00137 -0.00005 -0.00010 A3 -0.00197 -0.00028 -0.00144 -0.00014 -0.00029 A4 0.00064 0.00036 -0.00188 -0.00028 -0.00002 A5 -0.01538 -0.00108 0.00766 -0.00071 0.00084 A6 -0.00013 -0.00006 -0.00070 -0.00022 0.00015 A7 0.05674 0.00300 0.00719 0.00348 -0.00123 A8 -0.03838 -0.00439 0.00349 -0.00226 -0.01163 A9 -0.02769 -0.00238 0.00447 0.00024 -0.00152 A10 0.00732 -0.00101 -0.00172 -0.00130 -0.00910 A11 0.03531 -0.00319 -0.04210 0.00156 -0.00491 A12 0.06861 -0.02454 0.01544 0.00797 -0.01468 A13 0.00609 -0.00217 0.03935 0.00053 -0.02185 A14 -0.00155 0.00537 0.04077 -0.02290 -0.00052 D1 -0.00092 -0.00049 0.00112 -0.00020 -0.00042 D2 0.00089 0.00055 0.00141 0.00006 0.00012 D3 0.00239 0.00065 -0.00499 0.00023 -0.00005 D4 0.00423 -0.00107 0.00190 -0.00017 0.00068 D5 -0.00083 -0.00005 0.00088 -0.00007 0.00076 D6 0.04906 -0.00220 0.01240 0.00218 0.00052 D7 -0.06390 0.00295 -0.00481 -0.00209 -0.00526 D8 0.03475 0.00405 -0.00169 -0.00076 0.00184 D9 0.00210 -0.00508 0.01837 0.00270 -0.00932 D10 0.00647 -0.00524 -0.00713 0.00121 -0.00219 D11 0.02903 0.00468 0.02313 -0.00013 -0.01655 D12 -0.00406 -0.00032 -0.00086 0.00175 0.00029 D13 0.01088 -0.00074 -0.00295 -0.00154 -0.01076 A1 A2 A3 A4 A5 A1 0.26576 A2 0.00123 0.26992 A3 0.00633 0.04914 0.27026 A4 0.11856 0.00101 -0.00069 0.27456 A5 -0.16773 0.18126 -0.07258 0.13968 2.53107 A6 -0.00411 -0.01992 0.00693 0.01815 -0.26742 A7 -0.00018 0.00034 -0.00756 -0.00021 -0.00768 A8 0.00638 0.01945 0.06474 0.02293 -0.04824 A9 0.00031 -0.00557 0.00605 -0.00032 -0.01245 A10 0.00477 0.00905 -0.01995 0.02750 -0.13796 A11 0.00013 -0.00076 0.00052 0.00028 -0.00311 A12 0.00113 -0.00093 -0.00249 0.00006 -0.02462 A13 0.00067 0.00000 -0.00036 -0.00016 -0.00151 A14 -0.00070 -0.00005 0.00005 -0.00091 -0.00010 D1 0.00491 -0.07472 -0.00526 0.00811 -0.02752 D2 0.00117 0.07331 0.00371 0.00092 0.00649 D3 -0.00304 -0.00182 -0.00216 -0.00934 -0.00966 D4 -0.00167 0.08493 -0.03183 0.00013 0.13411 D5 -0.00745 0.00035 0.00143 0.00191 0.03275 D6 -0.00002 -0.00180 0.00225 0.00000 0.00336 D7 0.00079 -0.00968 0.07821 0.02818 -0.11926 D8 -0.00003 0.00180 0.00015 -0.00020 -0.00064 D9 -0.00388 0.00463 -0.00406 0.00677 0.00446 D10 -0.00039 0.00021 -0.00072 0.00016 -0.00174 D11 0.00114 0.00045 -0.00107 0.00788 -0.03804 D12 0.00028 0.00029 -0.00114 0.00184 0.00553 D13 0.00005 -0.00060 -0.00132 -0.00018 0.00433 A6 A7 A8 A9 A10 A6 0.29576 A7 0.00161 3.90011 A8 -0.00286 -3.94269 5.15848 A9 -0.00150 -0.06511 0.04513 0.25694 A10 -0.00199 -0.09947 0.85057 0.04206 1.15418 A11 0.00022 -0.00921 0.00774 -0.01261 -0.01039 A12 -0.00234 0.05377 0.08953 0.00674 0.10960 A13 0.00011 0.00717 -0.00589 0.00030 0.00080 A14 -0.00039 -0.00332 0.01545 0.00023 0.00886 D1 0.00125 -0.00807 0.05431 0.00429 -0.01877 D2 -0.00004 0.00687 -0.05836 -0.00451 0.01264 D3 0.00075 -0.00338 0.09275 0.00124 0.09878 D4 -0.01288 -0.00098 -0.04537 -0.03334 -0.06812 D5 -0.01619 0.00044 -0.01358 0.00063 -0.00731 D6 -0.00169 -0.11959 0.13540 0.09547 -0.10934 D7 -0.00096 0.11945 0.24597 -0.06844 0.43577 D8 0.00040 -0.12636 0.13982 -0.01023 -0.06424 D9 0.00108 0.16526 -0.24068 0.07127 -0.07908 D10 -0.00005 -0.00608 0.01339 -0.00674 0.01106 D11 -0.00067 -0.01206 0.36088 -0.00383 0.35923 D12 0.00043 -0.00378 -0.00878 0.00246 -0.00679 D13 0.00036 -0.00369 0.08833 0.00373 0.08120 A11 A12 A13 A14 D1 A11 0.29421 A12 0.14796 0.42263 A13 0.00360 0.02754 0.27081 A14 -0.01878 -0.01433 0.11941 0.27472 D1 -0.00113 -0.00166 0.00008 0.00100 0.13707 D2 0.00084 -0.00002 0.00027 -0.00005 -0.10628 D3 -0.00028 -0.00039 0.00018 0.00004 -0.00951 D4 -0.00012 0.00312 -0.00044 -0.00052 -0.07374 D5 0.00022 -0.00233 0.00031 -0.00019 0.01716 D6 -0.00710 0.03843 0.00707 0.00096 0.00008 D7 0.00638 -0.01786 -0.00769 -0.00023 0.07173 D8 0.01665 -0.00083 0.00049 0.00128 0.00140 D9 -0.02453 0.03684 0.00242 -0.00017 0.00270 D10 0.02177 0.02560 -0.00044 0.00114 -0.00028 D11 -0.01739 0.09795 0.00048 0.01122 -0.00025 D12 0.00595 -0.01328 -0.00946 -0.00628 -0.00052 D13 0.00858 0.02677 0.00927 0.00767 -0.00098 D2 D3 D4 D5 D6 D2 0.10593 D3 0.00034 0.16088 D4 0.05099 -0.15542 0.43292 D5 -0.00097 0.04602 -0.06683 0.09467 D6 -0.00005 0.00025 -0.00010 0.00067 0.57494 D7 -0.07311 0.10254 -0.31719 -0.00589 -0.57940 D8 -0.00129 -0.00046 -0.00056 -0.00025 0.17455 D9 0.00077 0.03856 -0.04430 -0.00110 0.18905 D10 0.00037 -0.00072 0.00125 -0.00106 -0.00180 D11 -0.00190 0.04463 -0.04164 -0.00390 0.00126 D12 0.00091 0.00003 0.00090 -0.00034 -0.00561 D13 0.00114 -0.00062 0.00069 0.00051 -0.00143 D7 D8 D9 D10 D11 D7 1.10732 D8 -0.17243 0.24324 D9 -0.10791 -0.12631 0.31394 D10 0.00609 0.00296 -0.00311 0.10147 D11 0.18447 0.00684 0.07410 -0.08969 0.37493 D12 0.00014 -0.00222 0.00556 -0.03028 0.02623 D13 0.03816 -0.00073 0.03245 -0.03922 0.12726 D12 D13 D12 0.09636 D13 -0.01407 0.11557 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 131.25274 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.64082 0.00000 0.00000 0.00000 0.00000 4.64082 B2 2.02957 0.00000 0.00000 0.00000 0.00000 2.02957 B3 2.04595 0.00000 0.00000 0.00000 0.00000 2.04595 B4 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 B5 2.02302 0.00000 0.00000 0.00000 0.00000 2.02302 B6 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 B7 2.03257 0.00000 0.00000 0.00000 0.00000 2.03257 B8 4.23094 0.00000 0.00000 0.00000 0.00000 4.23094 B9 3.12296 0.00000 0.00000 0.00000 -0.00001 3.12295 B10 2.04606 0.00000 0.00000 0.00000 0.00000 2.04606 B11 2.81859 0.00000 0.00000 0.00000 0.00000 2.81859 B12 2.03251 0.00000 0.00000 0.00000 0.00000 2.03252 B13 2.49774 0.00000 0.00000 0.00000 0.00000 2.49773 B14 2.02956 0.00000 0.00000 0.00000 0.00000 2.02956 B15 2.02297 0.00000 0.00000 0.00000 0.00000 2.02297 A1 2.65284 0.00000 0.00000 0.00000 0.00000 2.65284 A2 1.59084 0.00000 0.00000 0.00000 0.00000 1.59084 A3 2.42279 0.00000 0.00000 0.00000 0.00000 2.42279 A4 1.60473 0.00000 0.00000 0.00000 0.00000 1.60473 A5 0.54441 0.00000 0.00000 0.00000 0.00000 0.54441 A6 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A7 2.35663 0.00000 0.00000 0.00000 0.00000 2.35664 A8 1.87982 0.00000 0.00000 0.00000 0.00000 1.87982 A9 1.87386 0.00000 0.00000 0.00000 0.00000 1.87386 A10 1.87980 0.00000 0.00000 0.00000 0.00000 1.87980 A11 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 A12 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A13 2.13228 0.00000 0.00000 0.00000 0.00000 2.13228 A14 2.12892 0.00000 0.00000 0.00000 0.00000 2.12892 D1 2.87247 0.00000 0.00000 0.00001 0.00001 2.87248 D2 0.76169 0.00000 0.00000 0.00002 0.00002 0.76171 D3 -0.42377 0.00000 0.00000 0.00000 0.00000 -0.42377 D4 2.46096 0.00000 0.00000 0.00000 0.00000 2.46096 D5 2.86979 0.00000 0.00000 0.00000 0.00000 2.86979 D6 1.27859 0.00000 0.00000 0.00000 0.00000 1.27859 D7 1.31072 0.00000 0.00000 0.00000 0.00000 1.31071 D8 1.14401 0.00000 0.00000 0.00000 0.00000 1.14402 D9 -0.96383 0.00000 0.00000 0.00000 0.00000 -0.96383 D10 -1.56625 0.00000 0.00000 0.00000 0.00000 -1.56625 D11 1.31073 0.00000 0.00000 0.00000 0.00000 1.31072 D12 -2.91791 0.00000 0.00000 0.00001 0.00001 -2.91790 D13 0.30398 0.00000 0.00000 0.00000 0.00000 0.30398 Item Value Threshold Pt 26 Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in energy=-1.671454D-11 Optimization completed. -- Optimized point # 26 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4558 -DE/DX = 0.0165 ! ! B2 1.074 -DE/DX = 0.0005 ! ! B3 1.0827 -DE/DX = -0.0003 ! ! B4 1.0826 -DE/DX = -0.0004 ! ! B5 1.0705 -DE/DX = -0.0006 ! ! B6 1.3217 -DE/DX = -0.0209 ! ! B7 1.0756 -DE/DX = 0.0002 ! ! B8 2.2389 -DE/DX = -0.0006 ! ! B9 1.6526 -DE/DX = 0.0152 ! ! B10 1.0827 -DE/DX = -0.0003 ! ! B11 1.4915 -DE/DX = 0.0112 ! ! B12 1.0756 -DE/DX = 0.0002 ! ! B13 1.3217 -DE/DX = -0.0029 ! ! B14 1.074 -DE/DX = 0.0005 ! ! B15 1.0705 -DE/DX = -0.0005 ! ! A1 151.9967 -DE/DX = 0.0003 ! ! A2 91.1482 -DE/DX = -0.0001 ! ! A3 138.8155 -DE/DX = 0.0011 ! ! A4 91.9441 -DE/DX = 0.0007 ! ! A5 31.1925 -DE/DX = -0.0311 ! ! A6 119.7579 -DE/DX = 0.0008 ! ! A7 135.0253 -DE/DX = 0.001 ! ! A8 107.706 -DE/DX = 0.1346 ! ! A9 107.3641 -DE/DX = -0.0012 ! ! A10 107.7048 -DE/DX = 0.1343 ! ! A11 116.9933 -DE/DX = -0.0004 ! ! A12 121.4838 -DE/DX = 0.0388 ! ! A13 122.1707 -DE/DX = -0.0015 ! ! A14 121.9782 -DE/DX = 0.0005 ! ! D1 164.5808 -DE/DX = -0.003 ! ! D2 43.6428 -DE/DX = -0.0005 ! ! D3 -24.2803 -DE/DX = 0.0008 ! ! D4 141.0023 -DE/DX = 0.0034 ! ! D5 164.4267 -DE/DX = 0.0012 ! ! D6 73.2579 -DE/DX = 0.0005 ! ! D7 75.0984 -DE/DX = 0.0566 ! ! D8 65.5472 -DE/DX = -0.0003 ! ! D9 -55.2234 -DE/DX = -0.0184 ! ! D10 -89.7395 -DE/DX = -0.0014 ! ! D11 75.099 -DE/DX = 0.0589 ! ! D12 -167.1835 -DE/DX = -0.0061 ! ! D13 17.4168 -DE/DX = 0.0008 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.45700 NET REACTION COORDINATE UP TO THIS POINT = 2.59508 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.457922( 1) 3 3 H 2 1.074592( 2) 1 152.020( 16) 4 4 H 1 1.082719( 3) 2 91.027( 17) 3 164.441( 30) 0 5 5 H 1 1.082887( 4) 2 138.532( 18) 3 44.053( 31) 0 6 6 H 2 1.069966( 5) 1 91.876( 19) 4 -24.785( 32) 0 7 7 C 2 1.321093( 6) 1 31.175( 20) 4 141.065( 33) 0 8 8 H 7 1.075935( 7) 2 119.783( 21) 1 164.832( 34) 0 9 9 H 1 2.232099( 8) 7 135.275( 22) 2 73.612( 35) 0 10 10 C 1 1.642751( 9) 7 107.863( 23) 2 75.435( 36) 0 11 11 H 10 1.082606( 10) 1 107.526( 24) 7 65.485( 37) 0 12 12 C 10 1.493386( 11) 1 107.864( 25) 7 -55.295( 38) 0 13 13 H 12 1.075997( 12) 10 116.980( 26) 1 -89.801( 39) 0 14 14 C 12 1.321088( 13) 10 121.567( 27) 1 75.437( 40) 0 15 15 H 14 1.074597( 14) 12 122.187( 28) 10 -167.296( 41) 0 16 16 H 14 1.070015( 15) 12 121.983( 29) 10 16.741( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.457922 3 1 0 0.504162 0.000000 3.406905 4 1 0 -1.042877 -0.290365 -0.019408 5 1 0 0.515370 -0.498602 -0.811439 6 1 0 -1.055559 0.171454 2.492957 7 6 0 0.627737 -0.271333 1.327607 8 1 0 1.686463 -0.462773 1.336894 9 1 0 -0.430354 1.827685 -1.206910 10 6 0 0.067750 1.619340 -0.267917 11 1 0 1.111632 1.891190 -0.359811 12 6 0 -0.584670 2.302720 0.888603 13 1 0 -1.642820 2.483541 0.815169 14 6 0 0.020300 2.412803 2.057862 15 1 0 -0.502005 2.717558 2.946165 16 1 0 1.074483 2.265196 2.166680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.457922 0.000000 3 H 3.444007 1.074592 0.000000 4 H 1.082719 2.703528 3.770578 0.000000 5 H 1.082887 3.347078 4.247723 1.760344 0.000000 6 H 2.712643 1.069966 1.815882 2.554489 3.719654 7 C 1.493391 1.321093 2.100565 2.146104 2.154018 8 H 2.201273 2.077262 2.428361 3.052634 2.447055 9 H 2.232099 4.117843 5.049856 2.504293 2.542126 10 C 1.642751 3.171285 4.039435 2.223111 2.231918 11 H 2.223014 3.570987 4.258377 3.084958 2.504117 12 C 2.536528 2.847300 3.581888 2.785414 3.456536 13 H 3.087286 3.400804 4.182655 2.958210 4.024527 14 C 3.171250 2.445829 2.806361 3.571066 4.117555 15 H 4.039432 2.806334 2.934241 4.258493 5.049586 16 H 3.313628 2.523975 2.644718 3.974052 4.101265 6 7 8 9 10 6 H 0.000000 7 C 2.094656 0.000000 8 H 3.042598 1.075935 0.000000 9 H 4.101585 3.456763 4.024680 0.000000 10 C 3.313702 2.536519 3.087206 1.083154 0.000000 11 H 3.973977 2.785327 2.958105 1.760491 1.082606 12 C 2.708871 2.878959 3.606517 2.154217 1.493386 13 H 2.916435 3.606571 4.476280 2.447248 2.201356 14 C 2.523970 2.847251 3.400710 3.347266 2.457862 15 H 2.644705 3.581831 4.182540 4.247945 3.443984 16 H 3.004545 2.708801 2.916312 3.719821 2.712546 11 12 13 14 15 11 H 0.000000 12 C 2.146005 0.000000 13 H 3.052615 1.075997 0.000000 14 C 2.703374 1.321088 2.077319 0.000000 15 H 3.770436 2.100591 2.428449 1.074597 0.000000 16 H 2.554294 2.094679 3.042695 1.070015 1.815914 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.0198 C2-C1-H4= 91.0271 C2-C1-H5=138.5323 H4-C1-H5=108.7535 C1-C2-H6= 91.8764 H3-C2-H6=115.7174 C1-C2-C7= 31.175 H3-C2-C7=122.1846 H6-C2-C7=121.9847 C2-C7-H8=119.7835 C2-C1-H9=122.7317 H4-C1-H9= 91.3863 H5-C1-H9= 93.6469 C2-C1-C10= 99.3863 H4-C1-C10=107.5273 H5-C1-C10=108.1822 H9-C1-C10= 27.4539 C1-C10-H11=107.5261 C1-C10-C12=107.8643 H11-C10-C12=111.8436 C10-C12-H13=116.9797 C10-C12-C14=121.5671 H13-C12-C14=119.7845 C12-C14-H15=122.1873 C12-C14-H16=121.9834 H15-C14-H16=115.716 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.789977 1.227950 0.224007 2 6 0 -1.187159 -1.196641 0.294601 3 1 0 -1.457887 -2.127803 -0.168426 4 1 0 -0.822498 1.284419 1.304763 5 1 0 -1.257004 2.115135 -0.185179 6 1 0 -0.782640 -1.269661 1.282458 7 6 0 -1.410868 -0.031034 -0.285572 8 1 0 -1.842453 0.001570 -1.270614 9 1 0 1.257997 2.114835 0.185195 10 6 0 0.790490 1.227602 -0.224048 11 1 0 0.823008 1.283968 -1.304696 12 6 0 1.410865 -0.031604 0.285596 13 1 0 1.842498 0.000814 1.270690 14 6 0 1.186641 -1.197099 -0.294594 15 1 0 1.456961 -2.128415 0.168370 16 1 0 0.782065 -1.269901 -1.282496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5673361 3.9221855 2.4203702 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1623356207 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.661065507 A.U. after 13 cycles Convg = 0.2081D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.21D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000532069 0.013310572 -0.002034883 2 6 0.001625300 -0.025706444 0.004497843 3 1 -0.000081632 -0.003634866 0.000113361 4 1 0.000018336 0.000629175 0.000065856 5 1 -0.000267933 0.000679258 0.000016558 6 1 0.000061942 -0.000508258 0.000367297 7 6 0.001469638 -0.000003267 -0.000065985 8 1 -0.000189983 -0.000718113 -0.000294818 9 1 0.000354800 -0.000671092 0.000402247 10 6 0.000362508 -0.013242909 0.002231417 11 1 0.000051671 -0.000551318 0.000251109 12 6 -0.001511064 -0.000016404 -0.000097066 13 1 0.000244470 0.000575559 -0.000505661 14 6 -0.001593020 0.025777234 -0.004056786 15 1 0.000090595 0.003475328 -0.001069521 16 1 -0.000103559 0.000605546 0.000179032 ------------------------------------------------------------------- Cartesian Forces: Max 0.025777234 RMS 0.006062672 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.016065( 1) 3 H 2 0.000062( 2) 1 0.000254( 16) 4 H 1 -0.000188( 3) 2 -0.000128( 17) 3 -0.003054( 30) 0 5 H 1 -0.000453( 4) 2 0.000997( 18) 3 -0.000409( 31) 0 6 H 2 -0.000131( 5) 1 0.000752( 19) 4 0.000994( 32) 0 7 C 2 -0.020232( 6) 1 -0.030605( 20) 4 0.003290( 33) 0 8 H 7 -0.000062( 7) 2 0.000797( 21) 1 0.001224( 34) 0 9 H 1 -0.000835( 8) 7 -0.000210( 22) 2 0.000576( 35) 0 10 C 1 0.016785( 9) 7 0.133091( 23) 2 0.055075( 36) 0 11 H 10 -0.000110( 10) 1 -0.001178( 24) 7 -0.000314( 37) 0 12 C 10 0.010876( 11) 1 0.131654( 25) 7 -0.018761( 38) 0 13 H 12 -0.000109( 12) 10 -0.000423( 26) 1 -0.001394( 39) 0 14 C 12 -0.002626( 13) 10 0.037989( 27) 1 0.057452( 40) 0 15 H 14 0.000057( 14) 12 -0.001550( 28) 10 -0.006111( 41) 0 16 H 14 -0.000167( 15) 12 0.000596( 29) 10 0.000931( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.133091306 RMS 0.032826066 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 27 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.29759 B2 0.00100 0.39460 B3 0.00135 -0.00006 0.37415 B4 0.00688 0.00024 0.00388 0.37445 B5 -0.00162 0.00328 0.00060 -0.00013 0.40546 B6 -0.17995 0.00327 0.00468 -0.00727 0.00810 B7 0.00007 0.00124 -0.00030 0.00113 -0.00017 B8 0.00054 0.00006 0.00045 0.00066 0.00009 B9 0.03830 0.00039 0.00455 0.00373 -0.00364 B10 -0.00041 0.00002 -0.00079 0.00082 -0.00002 B11 -0.01346 0.00004 -0.00019 -0.00065 0.00135 B12 -0.00018 -0.00008 0.00041 0.00004 0.00012 B13 0.00827 -0.00026 0.00054 -0.00016 0.00158 B14 0.00012 0.00027 0.00002 0.00001 0.00045 B15 0.00143 0.00045 -0.00002 -0.00003 -0.00019 A1 0.01144 0.00004 0.00111 0.00115 -0.02121 A2 0.01056 -0.00083 -0.00307 -0.01730 0.00217 A3 0.08166 0.00233 -0.00899 0.00141 -0.00014 A4 0.00149 -0.02293 0.00134 -0.00059 -0.00239 A5 0.44557 -0.03457 0.02842 -0.00908 0.03452 A6 -0.00609 -0.00186 -0.00405 0.00117 0.00537 A7 -0.00584 -0.00022 0.00295 0.00213 -0.00057 A8 0.07856 0.00007 -0.01079 -0.01090 -0.00773 A9 -0.00388 0.00015 0.00331 -0.00048 -0.00019 A10 0.03528 0.00140 -0.00365 0.00433 -0.01296 A11 0.00040 0.00019 0.00093 -0.00019 0.00008 A12 -0.00718 0.00076 -0.00043 0.00020 0.00155 A13 -0.00004 -0.00026 0.00007 0.00001 -0.00014 A14 0.00024 -0.00032 -0.00022 0.00006 -0.00003 D1 -0.00092 0.00113 0.01227 0.00450 -0.00284 D2 -0.00094 -0.00022 -0.01306 -0.00456 0.00043 D3 0.01548 0.00184 -0.00222 -0.00035 -0.01217 D4 -0.00904 -0.00307 -0.00428 0.00900 0.01616 D5 -0.00200 -0.00077 0.00019 0.00023 0.00096 D6 -0.00076 -0.00006 -0.00057 -0.00028 -0.00013 D7 0.06198 0.00172 0.01099 -0.01228 -0.01961 D8 -0.00129 -0.00003 0.00066 0.00006 -0.00012 D9 0.00352 0.00045 -0.00172 0.00062 -0.00762 D10 0.00108 0.00012 -0.00053 0.00019 -0.00077 D11 -0.00405 0.00005 -0.00133 -0.00055 -0.00357 D12 -0.00058 -0.00019 0.00002 0.00021 -0.00053 D13 0.00168 0.00017 0.00015 0.00012 -0.00002 B6 B7 B8 B9 B10 B6 0.82695 B7 0.01262 0.38850 B8 0.00015 0.00032 0.21720 B9 -0.03997 0.00013 -0.10511 0.31027 B10 0.00109 0.00041 -0.00052 0.00788 0.37441 B11 0.01821 -0.00028 -0.00630 0.04762 0.00502 B12 -0.00003 -0.00006 0.00084 0.00013 -0.00030 B13 -0.01190 -0.00006 -0.00014 -0.00686 0.00152 B14 -0.00044 -0.00008 -0.00042 0.00120 -0.00006 B15 0.00045 0.00012 0.00011 -0.00374 0.00060 A1 0.02499 -0.00202 -0.00003 0.00009 0.00006 A2 0.02388 0.00458 0.00009 -0.00608 0.00010 A3 -0.09353 -0.00115 0.00149 -0.02494 0.00002 A4 0.03769 0.00519 0.00016 0.00788 -0.00019 A5 -0.14753 0.04985 -0.00043 0.01082 0.00130 A6 0.01342 0.00463 -0.00023 -0.00042 -0.00075 A7 0.00041 -0.00106 0.65945 -0.20554 0.02293 A8 -0.07505 0.00199 -0.64472 0.44217 -0.02889 A9 0.00311 0.00091 0.00342 0.02973 -0.00513 A10 -0.03409 -0.00048 0.00505 0.27995 -0.00935 A11 0.00005 0.00004 0.00049 -0.00097 0.00397 A12 0.01015 0.00043 -0.00338 0.06223 -0.00407 A13 -0.00049 0.00028 0.00002 0.00108 0.00067 A14 -0.00119 0.00026 0.00004 0.00433 0.00166 D1 0.00098 0.00012 0.00196 -0.02075 0.00035 D2 0.00516 -0.00054 -0.00151 0.02081 -0.00033 D3 -0.02353 -0.00165 0.00096 0.02033 0.00021 D4 0.03173 0.00311 0.00057 -0.04447 -0.00393 D5 0.00273 0.00412 -0.00039 -0.00102 0.00070 D6 0.00109 0.00049 -0.03919 0.01840 -0.02926 D7 -0.05943 -0.00063 0.03800 0.09092 0.03086 D8 0.00031 0.00004 0.00725 -0.02088 -0.00384 D9 0.00691 0.00051 -0.01155 -0.00855 -0.01538 D10 -0.00178 0.00006 0.00062 0.00042 0.00071 D11 0.00707 0.00071 0.00001 0.10080 -0.00081 D12 0.00535 0.00005 0.00029 0.00040 -0.00162 D13 -0.00502 0.00058 0.00031 0.01844 -0.00169 B11 B12 B13 B14 B15 B11 0.32896 B12 0.00474 0.38836 B13 0.02451 0.00738 0.71173 B14 -0.00053 0.00124 0.00572 0.39459 B15 0.00027 -0.00017 0.00479 0.00328 0.40534 A1 -0.00006 0.00025 -0.00171 -0.00019 0.00002 A2 -0.00007 -0.00012 -0.00135 -0.00006 -0.00009 A3 -0.00206 -0.00029 -0.00143 -0.00014 -0.00029 A4 0.00064 0.00036 -0.00179 -0.00028 -0.00003 A5 -0.01460 -0.00109 0.00736 -0.00070 0.00082 A6 -0.00011 -0.00005 -0.00070 -0.00021 0.00014 A7 0.05649 0.00300 0.00728 0.00347 -0.00122 A8 -0.03619 -0.00437 0.00211 -0.00218 -0.01186 A9 -0.02756 -0.00237 0.00432 0.00025 -0.00152 A10 0.00877 -0.00097 -0.00339 -0.00115 -0.00933 A11 0.03525 -0.00329 -0.04216 0.00157 -0.00492 A12 0.06819 -0.02459 0.01427 0.00799 -0.01485 A13 0.00608 -0.00217 0.03939 0.00051 -0.02182 A14 -0.00147 0.00537 0.04088 -0.02295 -0.00055 D1 -0.00103 -0.00050 0.00092 -0.00020 -0.00043 D2 0.00100 0.00055 0.00135 0.00006 0.00012 D3 0.00225 0.00064 -0.00465 0.00025 -0.00002 D4 0.00429 -0.00104 0.00192 -0.00019 0.00066 D5 -0.00080 -0.00005 0.00086 -0.00007 0.00074 D6 0.04873 -0.00218 0.01217 0.00216 0.00050 D7 -0.06231 0.00290 -0.00539 -0.00199 -0.00527 D8 0.03474 0.00404 -0.00168 -0.00077 0.00184 D9 0.00187 -0.00510 0.01834 0.00274 -0.00919 D10 0.00649 -0.00513 -0.00682 0.00118 -0.00215 D11 0.02913 0.00451 0.02198 -0.00006 -0.01658 D12 -0.00348 -0.00032 -0.00089 0.00158 0.00015 D13 0.01067 -0.00073 -0.00252 -0.00136 -0.01051 A1 A2 A3 A4 A5 A1 0.26561 A2 0.00122 0.27019 A3 0.00633 0.04779 0.27111 A4 0.11835 0.00101 -0.00071 0.27482 A5 -0.16774 0.18202 -0.07308 0.14029 2.52001 A6 -0.00408 -0.01992 0.00691 0.01816 -0.26743 A7 -0.00019 0.00033 -0.00756 -0.00021 -0.00830 A8 0.00570 0.02013 0.06580 0.02257 -0.04140 A9 0.00030 -0.00576 0.00610 -0.00033 -0.01230 A10 0.00438 0.00893 -0.02035 0.02703 -0.13245 A11 0.00014 -0.00077 0.00049 0.00029 -0.00309 A12 0.00114 -0.00094 -0.00248 0.00008 -0.02286 A13 0.00064 0.00000 -0.00038 -0.00016 -0.00160 A14 -0.00067 -0.00005 0.00003 -0.00090 -0.00003 D1 0.00506 -0.07522 -0.00488 0.00847 -0.02754 D2 0.00118 0.07381 0.00327 0.00091 0.00647 D3 -0.00339 -0.00186 -0.00221 -0.00927 -0.00932 D4 -0.00145 0.08582 -0.03177 -0.00027 0.13367 D5 -0.00757 0.00028 0.00136 0.00192 0.03130 D6 -0.00003 -0.00184 0.00224 -0.00001 0.00347 D7 0.00053 -0.01048 0.07961 0.02760 -0.11710 D8 -0.00003 0.00190 0.00013 -0.00020 -0.00063 D9 -0.00382 0.00465 -0.00413 0.00648 0.00337 D10 -0.00040 0.00020 -0.00074 0.00012 -0.00168 D11 0.00096 0.00043 -0.00107 0.00765 -0.03650 D12 0.00024 0.00029 -0.00121 0.00175 0.00501 D13 0.00003 -0.00060 -0.00134 -0.00019 0.00417 A6 A7 A8 A9 A10 A6 0.29575 A7 0.00167 3.84499 A8 -0.00290 -3.88776 5.08510 A9 -0.00148 -0.06564 0.04592 0.25875 A10 -0.00188 -0.10008 0.83413 0.04275 1.13631 A11 0.00021 -0.00922 0.00775 -0.01266 -0.01029 A12 -0.00228 0.05335 0.08862 0.00693 0.10696 A13 0.00010 0.00714 -0.00579 0.00030 0.00096 A14 -0.00038 -0.00333 0.01620 0.00024 0.00953 D1 0.00117 -0.00808 0.05585 0.00427 -0.01824 D2 0.00001 0.00684 -0.05828 -0.00448 0.01295 D3 0.00082 -0.00335 0.08957 0.00119 0.09478 D4 -0.01274 -0.00086 -0.04374 -0.03341 -0.06504 D5 -0.01559 0.00044 -0.01339 0.00063 -0.00706 D6 -0.00172 -0.11507 0.13081 0.09515 -0.10888 D7 -0.00095 0.11479 0.24045 -0.06789 0.42586 D8 0.00042 -0.12672 0.14003 -0.01038 -0.06472 D9 0.00103 0.16510 -0.24216 0.07155 -0.08071 D10 -0.00005 -0.00583 0.01287 -0.00654 0.01090 D11 -0.00066 -0.01193 0.35163 -0.00354 0.34932 D12 0.00042 -0.00393 -0.00714 0.00248 -0.00380 D13 0.00034 -0.00369 0.08488 0.00368 0.07846 A11 A12 A13 A14 D1 A11 0.29420 A12 0.14832 0.42100 A13 0.00355 0.02754 0.27087 A14 -0.01871 -0.01407 0.11954 0.27501 D1 -0.00117 -0.00148 0.00005 0.00096 0.13866 D2 0.00089 -0.00001 0.00028 -0.00005 -0.10809 D3 -0.00026 -0.00043 0.00014 0.00003 -0.00964 D4 -0.00008 0.00287 -0.00037 -0.00047 -0.07398 D5 0.00021 -0.00224 0.00032 -0.00015 0.01713 D6 -0.00703 0.03805 0.00699 0.00092 0.00004 D7 0.00629 -0.01690 -0.00764 0.00014 0.07267 D8 0.01660 -0.00082 0.00049 0.00128 0.00141 D9 -0.02443 0.03724 0.00223 0.00006 0.00241 D10 0.02129 0.02493 -0.00031 0.00100 -0.00028 D11 -0.01678 0.09652 0.00026 0.01202 0.00001 D12 0.00583 -0.01174 -0.00902 -0.00547 -0.00055 D13 0.00837 0.02634 0.00834 0.00745 -0.00100 D2 D3 D4 D5 D6 D2 0.10774 D3 0.00031 0.15949 D4 0.05160 -0.15383 0.43191 D5 -0.00088 0.04628 -0.06694 0.09459 D6 -0.00002 0.00021 -0.00004 0.00068 0.56739 D7 -0.07376 0.09841 -0.31502 -0.00567 -0.57178 D8 -0.00130 -0.00046 -0.00058 -0.00024 0.17283 D9 0.00064 0.03650 -0.04189 -0.00110 0.18738 D10 0.00037 -0.00073 0.00128 -0.00103 -0.00178 D11 -0.00184 0.04240 -0.03985 -0.00378 0.00130 D12 0.00095 -0.00001 0.00096 -0.00033 -0.00562 D13 0.00112 -0.00065 0.00079 0.00052 -0.00150 D7 D8 D9 D10 D11 D7 1.09117 D8 -0.17069 0.24284 D9 -0.11148 -0.12601 0.30948 D10 0.00592 0.00291 -0.00304 0.10148 D11 0.17781 0.00675 0.06880 -0.09024 0.36524 D12 0.00069 -0.00221 0.00478 -0.03046 0.02699 D13 0.03628 -0.00076 0.03068 -0.03952 0.12396 D12 D13 D12 0.09561 D13 -0.01411 0.11449 ANGLE THETA= 130.01322 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 116 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.64480 -0.00001 0.00000 -0.00002 -0.00002 4.64478 B2 2.03068 -0.00045 0.00000 -0.00069 -0.00069 2.03000 B3 2.04604 0.00007 0.00000 0.00007 0.00007 2.04611 B4 2.04636 -0.00010 0.00000 -0.00018 -0.00018 2.04618 B5 2.02194 0.00046 0.00000 0.00068 0.00068 2.02262 B6 2.49650 0.00006 0.00000 0.00009 0.00009 2.49660 B7 2.03322 -0.00025 0.00000 -0.00039 -0.00039 2.03283 B8 4.21806 -0.00017 0.00000 0.00007 0.00007 4.21813 B9 3.10435 0.00052 0.00000 0.00075 0.00075 3.10510 B10 2.04583 0.00019 0.00000 0.00027 0.00027 2.04610 B11 2.82209 -0.00006 0.00000 -0.00016 -0.00016 2.82193 B12 2.03334 -0.00033 0.00000 -0.00049 -0.00049 2.03284 B13 2.49649 0.00008 0.00000 0.00010 0.00010 2.49660 B14 2.03069 -0.00046 0.00000 -0.00070 -0.00070 2.03000 B15 2.02204 0.00040 0.00000 0.00059 0.00059 2.02263 A1 2.65325 0.00001 0.00000 0.00002 0.00002 2.65327 A2 1.58872 0.00000 0.00000 0.00003 0.00003 1.58876 A3 2.41784 0.00001 0.00000 0.00010 0.00010 2.41794 A4 1.60355 0.00003 0.00000 0.00003 0.00003 1.60358 A5 0.54411 -0.00010 0.00000 -0.00005 -0.00005 0.54405 A6 2.09062 -0.00002 0.00000 -0.00004 -0.00004 2.09057 A7 2.36100 -0.00028 0.00000 -0.00023 -0.00023 2.36077 A8 1.88257 0.00025 0.00000 -0.00008 -0.00008 1.88249 A9 1.87668 -0.00007 0.00000 -0.00018 -0.00018 1.87650 A10 1.88259 0.00009 0.00000 -0.00010 -0.00010 1.88249 A11 2.04168 -0.00002 0.00000 -0.00001 -0.00001 2.04167 A12 2.12175 0.00009 0.00000 0.00005 0.00005 2.12180 A13 2.13257 -0.00002 0.00000 -0.00002 -0.00002 2.13255 A14 2.12901 -0.00002 0.00000 -0.00005 -0.00005 2.12896 D1 2.87004 -0.00010 0.00000 -0.00050 -0.00050 2.86955 D2 0.76886 -0.00014 0.00000 -0.00090 -0.00090 0.76796 D3 -0.43257 0.00010 0.00000 0.00031 0.00031 -0.43227 D4 2.46206 0.00008 0.00000 0.00028 0.00028 2.46233 D5 2.87686 0.00003 0.00000 0.00015 0.00015 2.87701 D6 1.28478 0.00006 0.00000 0.00013 0.00013 1.28491 D7 1.31659 0.00006 0.00000 0.00006 0.00006 1.31666 D8 1.14292 -0.00003 0.00000 -0.00006 -0.00006 1.14287 D9 -0.96508 -0.00005 0.00000 -0.00004 -0.00004 -0.96511 D10 -1.56733 -0.00004 0.00000 -0.00009 -0.00009 -1.56741 D11 1.31662 0.00007 0.00000 0.00005 0.00005 1.31667 D12 -2.91987 -0.00018 0.00000 -0.00042 -0.00042 -2.92028 D13 0.29219 0.00003 0.00000 0.00003 0.00003 0.29222 Item Value Threshold Pt 27 Converged? Maximum Force 0.000521 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.000898 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in energy=-5.864159D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.457913( 1) 3 3 H 2 1.074229( 2) 1 152.021( 16) 4 4 H 1 1.082757( 3) 2 91.029( 17) 3 164.413( 30) 0 5 5 H 1 1.082794( 4) 2 138.538( 18) 3 44.001( 31) 0 6 6 H 2 1.070325( 5) 1 91.878( 19) 4 -24.767( 32) 0 7 7 C 2 1.321143( 6) 1 31.172( 20) 4 141.081( 33) 0 8 8 H 7 1.075730( 7) 2 119.781( 21) 1 164.840( 34) 0 9 9 H 1 2.232138( 8) 7 135.262( 22) 2 73.620( 35) 0 10 10 C 1 1.643147( 9) 7 107.859( 23) 2 75.439( 36) 0 11 11 H 10 1.082747( 10) 1 107.516( 24) 7 65.481( 37) 0 12 12 C 10 1.493299( 11) 1 107.859( 25) 7 -55.297( 38) 0 13 13 H 12 1.075735( 12) 10 116.979( 26) 1 -89.806( 39) 0 14 14 C 12 1.321143( 13) 10 121.570( 27) 1 75.440( 40) 0 15 15 H 14 1.074228( 14) 12 122.186( 28) 10 -167.320( 41) 0 16 16 H 14 1.070330( 15) 12 121.980( 29) 10 16.743( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.457913 3 1 0 0.503972 0.000000 3.406586 4 1 0 -1.042769 -0.290894 -0.019444 5 1 0 0.515717 -0.498042 -0.811439 6 1 0 -1.056049 0.170662 2.492993 7 6 0 0.627914 -0.270834 1.327519 8 1 0 1.686563 -0.461550 1.336814 9 1 0 -0.431396 1.827661 -1.206646 10 6 0 0.066661 1.619788 -0.267909 11 1 0 1.110546 1.892211 -0.359725 12 6 0 -0.586252 2.302499 0.888617 13 1 0 -1.644260 2.482579 0.815157 14 6 0 0.018601 2.412965 2.057963 15 1 0 -0.503743 2.717490 2.945875 16 1 0 1.073214 2.266155 2.166789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.457913 0.000000 3 H 3.443663 1.074229 0.000000 4 H 1.082757 2.703569 3.770240 0.000000 5 H 1.082794 3.347039 4.247342 1.760410 0.000000 6 H 2.712818 1.070325 1.815886 2.554516 3.719796 7 C 1.493296 1.321143 2.100293 2.146134 2.153915 8 H 2.201044 2.077110 2.428065 3.052508 2.446876 9 H 2.232138 4.117698 5.049471 2.504295 2.542066 10 C 1.643147 3.171476 4.039414 2.223347 2.232102 11 H 2.223326 3.571115 4.258344 3.085207 2.504232 12 C 2.536698 2.847435 3.581935 2.785439 3.456523 13 H 3.087276 3.400800 4.182536 2.958125 4.024353 14 C 3.171428 2.445958 2.806559 3.571131 4.117590 15 H 4.039392 2.806531 2.934705 4.258408 5.049391 16 H 3.313943 2.524282 2.645107 3.974355 4.101393 6 7 8 9 10 6 H 0.000000 7 C 2.094990 0.000000 8 H 3.042755 1.075730 0.000000 9 H 4.101605 3.456560 4.024353 0.000000 10 C 3.314065 2.536699 3.087261 1.082820 0.000000 11 H 3.974402 2.785406 2.958079 1.760405 1.082747 12 C 2.709144 2.879041 3.606457 2.153968 1.493299 13 H 2.916520 3.606463 4.475980 2.446966 2.201066 14 C 2.524292 2.847383 3.400734 3.347050 2.457869 15 H 2.645085 3.581871 4.182440 4.247406 3.443649 16 H 3.005206 2.709055 2.916406 3.719703 2.712691 11 12 13 14 15 11 H 0.000000 12 C 2.146117 0.000000 13 H 3.052514 1.075735 0.000000 14 C 2.703469 1.321143 2.077142 0.000000 15 H 3.770147 2.100318 2.428152 1.074228 0.000000 16 H 2.554310 2.094964 3.042764 1.070330 1.815894 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.021 C2-C1-H4= 91.029 C2-C1-H5=138.5379 H4-C1-H5=108.7635 C1-C2-H6= 91.8782 H3-C2-H6=115.7183 C1-C2-C7= 31.1719 H3-C2-C7=122.1837 H6-C2-C7=121.9833 C2-C7-H8=119.7809 C2-C1-H9=122.723 H4-C1-H9= 91.3833 H5-C1-H9= 93.6439 C2-C1-C10= 99.3838 H4-C1-C10=107.5167 H5-C1-C10=108.1745 H9-C1-C10= 27.4452 C1-C10-H11=107.5157 C1-C10-C12=107.8587 H11-C10-C12=111.8502 C10-C12-H13=116.9793 C10-C12-C14=121.5702 H13-C12-C14=119.7836 C12-C14-H15=122.1863 C12-C14-H16=121.9803 H15-C14-H16=115.7187 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.790221 1.227897 0.224024 2 6 0 -1.187209 -1.196721 0.294496 3 1 0 -1.458063 -2.127526 -0.168331 4 1 0 -0.822622 1.284327 1.304824 5 1 0 -1.257091 2.115025 -0.185216 6 1 0 -0.782744 -1.269783 1.282760 7 6 0 -1.410887 -0.031043 -0.285660 8 1 0 -1.842355 0.001554 -1.270530 9 1 0 1.257852 2.114647 0.185140 10 6 0 0.790660 1.227620 -0.224024 11 1 0 0.823061 1.283979 -1.304818 12 6 0 1.410891 -0.031524 0.285694 13 1 0 1.842374 0.000923 1.270567 14 6 0 1.186772 -1.197095 -0.294506 15 1 0 1.457279 -2.128042 0.168237 16 1 0 0.782270 -1.269910 -1.282779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5673980 3.9216666 2.4202208 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1584394992 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.661067091 A.U. after 8 cycles Convg = 0.1852D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.60D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000597210 0.013450409 -0.002026197 2 6 0.001281600 -0.025684792 0.004232129 3 1 0.000044383 -0.003614140 0.000350033 4 1 0.000052589 0.000626844 0.000064870 5 1 -0.000247592 0.000645709 -0.000030645 6 1 0.000329918 -0.000545387 0.000351680 7 6 0.001291207 0.000027413 -0.000002893 8 1 -0.000040314 -0.000743836 -0.000294351 9 1 0.000250131 -0.000625106 0.000202459 10 6 0.000578867 -0.013381337 0.002421291 11 1 -0.000048583 -0.000570082 0.000262357 12 6 -0.001291397 -0.000031666 -0.000022760 13 1 0.000053362 0.000608546 -0.000515832 14 6 -0.001277082 0.025674161 -0.004308967 15 1 -0.000041120 0.003532476 -0.000837124 16 1 -0.000338759 0.000630788 0.000153951 ------------------------------------------------------------------- Cartesian Forces: Max 0.025684792 RMS 0.006060592 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.016073( 1) 3 H 2 0.000330( 2) 1 0.000254( 16) 4 H 1 -0.000220( 3) 2 -0.000125( 17) 3 -0.003046( 30) 0 5 H 1 -0.000392( 4) 2 0.001002( 18) 3 -0.000396( 31) 0 6 H 2 -0.000401( 5) 1 0.000738( 19) 4 0.000982( 32) 0 7 C 2 -0.020281( 6) 1 -0.030558( 20) 4 0.003270( 33) 0 8 H 7 0.000090( 7) 2 0.000798( 21) 1 0.001222( 34) 0 9 H 1 -0.000670( 8) 7 0.000462( 22) 2 0.000547( 35) 0 10 C 1 0.016597( 9) 7 0.132315( 23) 2 0.055075( 36) 0 11 H 10 -0.000213( 10) 1 -0.001165( 24) 7 -0.000321( 37) 0 12 C 10 0.010887( 11) 1 0.131567( 25) 7 -0.018731( 38) 0 13 H 12 0.000085( 12) 10 -0.000417( 26) 1 -0.001391( 39) 0 14 C 12 -0.002682( 13) 10 0.037950( 27) 1 0.057414( 40) 0 15 H 14 0.000329( 14) 12 -0.001535( 28) 10 -0.006074( 41) 0 16 H 14 -0.000405( 15) 12 0.000592( 29) 10 0.000919( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.132315345 RMS 0.032737533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 27 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.29768 B2 0.00100 0.39545 B3 0.00135 -0.00006 0.37407 B4 0.00688 0.00024 0.00387 0.37465 B5 -0.00162 0.00328 0.00060 -0.00013 0.40460 B6 -0.17998 0.00326 0.00468 -0.00727 0.00811 B7 0.00006 0.00124 -0.00030 0.00113 -0.00017 B8 0.00054 0.00006 0.00045 0.00066 0.00009 B9 0.03828 0.00039 0.00455 0.00373 -0.00364 B10 -0.00041 0.00002 -0.00079 0.00082 -0.00002 B11 -0.01350 0.00004 -0.00019 -0.00065 0.00135 B12 -0.00018 -0.00008 0.00041 0.00004 0.00012 B13 0.00828 -0.00026 0.00054 -0.00016 0.00158 B14 0.00012 0.00027 0.00002 0.00001 0.00045 B15 0.00143 0.00045 -0.00002 -0.00003 -0.00019 A1 0.01143 0.00006 0.00111 0.00115 -0.02123 A2 0.01056 -0.00083 -0.00307 -0.01729 0.00217 A3 0.08166 0.00233 -0.00900 0.00141 -0.00014 A4 0.00149 -0.02291 0.00134 -0.00059 -0.00240 A5 0.44581 -0.03456 0.02842 -0.00909 0.03452 A6 -0.00609 -0.00186 -0.00405 0.00117 0.00537 A7 -0.00582 -0.00022 0.00295 0.00212 -0.00057 A8 0.07843 0.00007 -0.01078 -0.01089 -0.00772 A9 -0.00388 0.00015 0.00330 -0.00048 -0.00019 A10 0.03514 0.00140 -0.00365 0.00433 -0.01294 A11 0.00040 0.00019 0.00093 -0.00019 0.00008 A12 -0.00721 0.00076 -0.00043 0.00020 0.00155 A13 -0.00004 -0.00026 0.00007 0.00001 -0.00014 A14 0.00024 -0.00032 -0.00022 0.00006 -0.00003 D1 -0.00091 0.00114 0.01226 0.00450 -0.00283 D2 -0.00095 -0.00022 -0.01306 -0.00456 0.00043 D3 0.01549 0.00183 -0.00222 -0.00035 -0.01217 D4 -0.00904 -0.00307 -0.00427 0.00899 0.01615 D5 -0.00200 -0.00077 0.00019 0.00024 0.00096 D6 -0.00076 -0.00006 -0.00056 -0.00028 -0.00013 D7 0.06192 0.00172 0.01097 -0.01227 -0.01959 D8 -0.00129 -0.00003 0.00066 0.00006 -0.00012 D9 0.00353 0.00044 -0.00172 0.00062 -0.00762 D10 0.00108 0.00012 -0.00053 0.00019 -0.00077 D11 -0.00411 0.00005 -0.00133 -0.00055 -0.00357 D12 -0.00058 -0.00019 0.00002 0.00021 -0.00053 D13 0.00168 0.00017 0.00015 0.00012 -0.00002 B6 B7 B8 B9 B10 B6 0.82675 B7 0.01261 0.38897 B8 0.00015 0.00032 0.21745 B9 -0.03996 0.00013 -0.10518 0.30991 B10 0.00109 0.00041 -0.00052 0.00789 0.37409 B11 0.01824 -0.00028 -0.00631 0.04762 0.00502 B12 -0.00003 -0.00006 0.00084 0.00013 -0.00030 B13 -0.01191 -0.00006 -0.00014 -0.00686 0.00152 B14 -0.00044 -0.00008 -0.00042 0.00120 -0.00006 B15 0.00045 0.00012 0.00011 -0.00373 0.00060 A1 0.02500 -0.00202 -0.00003 0.00009 0.00006 A2 0.02388 0.00458 0.00009 -0.00607 0.00010 A3 -0.09353 -0.00115 0.00149 -0.02493 0.00002 A4 0.03767 0.00519 0.00016 0.00787 -0.00019 A5 -0.14771 0.04985 -0.00043 0.01085 0.00130 A6 0.01342 0.00463 -0.00023 -0.00043 -0.00075 A7 0.00039 -0.00106 0.66107 -0.20651 0.02293 A8 -0.07489 0.00199 -0.64634 0.44302 -0.02889 A9 0.00312 0.00091 0.00343 0.02972 -0.00514 A10 -0.03392 -0.00048 0.00506 0.27981 -0.00935 A11 0.00005 0.00004 0.00049 -0.00097 0.00397 A12 0.01018 0.00043 -0.00339 0.06220 -0.00407 A13 -0.00049 0.00028 0.00002 0.00108 0.00067 A14 -0.00118 0.00026 0.00004 0.00433 0.00166 D1 0.00097 0.00012 0.00196 -0.02074 0.00034 D2 0.00517 -0.00054 -0.00152 0.02081 -0.00033 D3 -0.02354 -0.00165 0.00096 0.02032 0.00021 D4 0.03173 0.00311 0.00057 -0.04446 -0.00392 D5 0.00273 0.00412 -0.00039 -0.00102 0.00070 D6 0.00109 0.00049 -0.03922 0.01844 -0.02930 D7 -0.05934 -0.00063 0.03803 0.09083 0.03089 D8 0.00030 0.00004 0.00726 -0.02089 -0.00385 D9 0.00691 0.00051 -0.01156 -0.00853 -0.01538 D10 -0.00178 0.00006 0.00062 0.00042 0.00071 D11 0.00713 0.00071 0.00001 0.10074 -0.00081 D12 0.00534 0.00005 0.00029 0.00040 -0.00162 D13 -0.00502 0.00058 0.00031 0.01844 -0.00169 B11 B12 B13 B14 B15 B11 0.32907 B12 0.00474 0.38896 B13 0.02454 0.00737 0.71151 B14 -0.00053 0.00124 0.00571 0.39545 B15 0.00027 -0.00017 0.00480 0.00328 0.40459 A1 -0.00006 0.00025 -0.00170 -0.00019 0.00002 A2 -0.00007 -0.00012 -0.00135 -0.00006 -0.00009 A3 -0.00206 -0.00029 -0.00144 -0.00014 -0.00029 A4 0.00064 0.00036 -0.00179 -0.00028 -0.00003 A5 -0.01462 -0.00109 0.00736 -0.00070 0.00081 A6 -0.00011 -0.00005 -0.00070 -0.00021 0.00014 A7 0.05650 0.00300 0.00727 0.00347 -0.00122 A8 -0.03630 -0.00437 0.00215 -0.00218 -0.01184 A9 -0.02756 -0.00237 0.00432 0.00025 -0.00152 A10 0.00867 -0.00097 -0.00334 -0.00114 -0.00932 A11 0.03526 -0.00329 -0.04215 0.00157 -0.00492 A12 0.06817 -0.02459 0.01429 0.00799 -0.01485 A13 0.00608 -0.00217 0.03940 0.00053 -0.02183 A14 -0.00147 0.00537 0.04087 -0.02293 -0.00056 D1 -0.00102 -0.00050 0.00092 -0.00020 -0.00043 D2 0.00099 0.00055 0.00135 0.00006 0.00012 D3 0.00225 0.00064 -0.00465 0.00025 -0.00002 D4 0.00429 -0.00104 0.00193 -0.00019 0.00066 D5 -0.00080 -0.00005 0.00086 -0.00007 0.00074 D6 0.04877 -0.00218 0.01218 0.00216 0.00050 D7 -0.06239 0.00291 -0.00538 -0.00199 -0.00527 D8 0.03474 0.00404 -0.00168 -0.00077 0.00184 D9 0.00188 -0.00510 0.01834 0.00274 -0.00919 D10 0.00649 -0.00513 -0.00681 0.00118 -0.00215 D11 0.02909 0.00451 0.02201 -0.00005 -0.01656 D12 -0.00348 -0.00032 -0.00088 0.00159 0.00016 D13 0.01067 -0.00072 -0.00252 -0.00136 -0.01052 A1 A2 A3 A4 A5 A1 0.26565 A2 0.00122 0.27018 A3 0.00633 0.04782 0.27109 A4 0.11837 0.00101 -0.00071 0.27481 A5 -0.16778 0.18203 -0.07307 0.14027 2.52094 A6 -0.00408 -0.01992 0.00691 0.01816 -0.26748 A7 -0.00019 0.00033 -0.00757 -0.00021 -0.00827 A8 0.00569 0.02012 0.06578 0.02255 -0.04142 A9 0.00030 -0.00576 0.00610 -0.00033 -0.01230 A10 0.00437 0.00894 -0.02033 0.02702 -0.13240 A11 0.00014 -0.00077 0.00049 0.00029 -0.00310 A12 0.00114 -0.00094 -0.00248 0.00007 -0.02288 A13 0.00064 0.00000 -0.00038 -0.00016 -0.00159 A14 -0.00067 -0.00005 0.00003 -0.00089 -0.00003 D1 0.00506 -0.07520 -0.00491 0.00842 -0.02750 D2 0.00118 0.07379 0.00331 0.00091 0.00647 D3 -0.00338 -0.00186 -0.00221 -0.00924 -0.00931 D4 -0.00147 0.08579 -0.03175 -0.00026 0.13362 D5 -0.00754 0.00028 0.00136 0.00192 0.03128 D6 -0.00003 -0.00184 0.00224 -0.00001 0.00347 D7 0.00053 -0.01047 0.07958 0.02759 -0.11702 D8 -0.00003 0.00190 0.00013 -0.00020 -0.00063 D9 -0.00382 0.00465 -0.00413 0.00648 0.00341 D10 -0.00040 0.00020 -0.00074 0.00012 -0.00167 D11 0.00095 0.00043 -0.00107 0.00764 -0.03647 D12 0.00024 0.00029 -0.00120 0.00175 0.00501 D13 0.00003 -0.00060 -0.00134 -0.00019 0.00418 A6 A7 A8 A9 A10 A6 0.29577 A7 0.00167 3.85296 A8 -0.00289 -3.89573 5.09230 A9 -0.00148 -0.06563 0.04589 0.25868 A10 -0.00188 -0.10005 0.83341 0.04272 1.13552 A11 0.00021 -0.00922 0.00775 -0.01266 -0.01029 A12 -0.00228 0.05335 0.08839 0.00693 0.10678 A13 0.00010 0.00714 -0.00579 0.00030 0.00096 A14 -0.00038 -0.00333 0.01619 0.00024 0.00951 D1 0.00117 -0.00808 0.05586 0.00427 -0.01822 D2 0.00001 0.00684 -0.05829 -0.00448 0.01294 D3 0.00082 -0.00335 0.08956 0.00119 0.09477 D4 -0.01273 -0.00086 -0.04375 -0.03341 -0.06505 D5 -0.01558 0.00044 -0.01339 0.00063 -0.00706 D6 -0.00172 -0.11526 0.13093 0.09518 -0.10893 D7 -0.00095 0.11498 0.24004 -0.06792 0.42563 D8 0.00042 -0.12673 0.14003 -0.01037 -0.06470 D9 0.00103 0.16509 -0.24207 0.07154 -0.08063 D10 -0.00005 -0.00584 0.01288 -0.00654 0.01090 D11 -0.00066 -0.01193 0.35134 -0.00354 0.34904 D12 0.00042 -0.00392 -0.00712 0.00248 -0.00379 D13 0.00034 -0.00369 0.08487 0.00368 0.07845 A11 A12 A13 A14 D1 A11 0.29422 A12 0.14833 0.42098 A13 0.00356 0.02755 0.27088 A14 -0.01872 -0.01408 0.11953 0.27500 D1 -0.00117 -0.00147 0.00005 0.00096 0.13860 D2 0.00089 -0.00001 0.00028 -0.00005 -0.10804 D3 -0.00026 -0.00043 0.00014 0.00003 -0.00963 D4 -0.00008 0.00288 -0.00037 -0.00046 -0.07396 D5 0.00021 -0.00224 0.00032 -0.00015 0.01713 D6 -0.00705 0.03808 0.00700 0.00092 0.00004 D7 0.00630 -0.01702 -0.00765 0.00013 0.07266 D8 0.01660 -0.00082 0.00049 0.00128 0.00141 D9 -0.02444 0.03721 0.00223 0.00006 0.00241 D10 0.02128 0.02492 -0.00032 0.00101 -0.00028 D11 -0.01677 0.09640 0.00026 0.01200 0.00002 D12 0.00583 -0.01172 -0.00902 -0.00550 -0.00055 D13 0.00837 0.02634 0.00836 0.00746 -0.00100 D2 D3 D4 D5 D6 D2 0.10769 D3 0.00031 0.15947 D4 0.05158 -0.15382 0.43185 D5 -0.00088 0.04628 -0.06694 0.09460 D6 -0.00002 0.00021 -0.00004 0.00068 0.56707 D7 -0.07374 0.09841 -0.31498 -0.00568 -0.57146 D8 -0.00130 -0.00046 -0.00058 -0.00024 0.17294 D9 0.00064 0.03650 -0.04188 -0.00109 0.18752 D10 0.00037 -0.00073 0.00128 -0.00103 -0.00179 D11 -0.00184 0.04240 -0.03985 -0.00378 0.00131 D12 0.00095 -0.00001 0.00095 -0.00033 -0.00563 D13 0.00113 -0.00065 0.00079 0.00052 -0.00150 D7 D8 D9 D10 D11 D7 1.09072 D8 -0.17080 0.24287 D9 -0.11160 -0.12603 0.30957 D10 0.00592 0.00291 -0.00304 0.10148 D11 0.17768 0.00675 0.06883 -0.09023 0.36514 D12 0.00071 -0.00221 0.00478 -0.03046 0.02699 D13 0.03627 -0.00076 0.03068 -0.03952 0.12396 D12 D13 D12 0.09560 D13 -0.01411 0.11449 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 130.16878 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.64478 0.00000 0.00000 0.00000 0.00000 4.64478 B2 2.03000 0.00000 0.00000 0.00000 0.00000 2.03000 B3 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 B4 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 B5 2.02262 0.00000 0.00000 0.00000 0.00000 2.02262 B6 2.49660 0.00000 0.00000 0.00000 0.00000 2.49660 B7 2.03283 0.00000 0.00000 0.00000 0.00000 2.03284 B8 4.21813 0.00000 0.00000 0.00000 0.00000 4.21813 B9 3.10510 0.00000 0.00000 0.00000 0.00000 3.10509 B10 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 B11 2.82193 0.00000 0.00000 0.00000 0.00000 2.82193 B12 2.03284 0.00000 0.00000 0.00000 0.00000 2.03285 B13 2.49660 0.00000 0.00000 0.00000 0.00000 2.49660 B14 2.03000 0.00000 0.00000 0.00000 0.00000 2.03000 B15 2.02263 0.00000 0.00000 0.00000 0.00000 2.02263 A1 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 A2 1.58876 0.00000 0.00000 0.00000 0.00000 1.58876 A3 2.41794 0.00000 0.00000 0.00000 0.00000 2.41794 A4 1.60358 0.00000 0.00000 0.00000 0.00000 1.60358 A5 0.54405 0.00000 0.00000 0.00000 0.00000 0.54405 A6 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A7 2.36077 0.00000 0.00000 0.00000 0.00000 2.36077 A8 1.88249 0.00000 0.00000 0.00000 0.00000 1.88250 A9 1.87650 0.00000 0.00000 0.00000 0.00000 1.87650 A10 1.88249 0.00000 0.00000 0.00000 0.00000 1.88249 A11 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 A12 2.12180 0.00000 0.00000 0.00000 0.00000 2.12180 A13 2.13255 0.00000 0.00000 0.00000 0.00000 2.13255 A14 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 D1 2.86955 0.00000 0.00000 -0.00001 -0.00001 2.86954 D2 0.76796 0.00000 0.00000 -0.00001 -0.00001 0.76796 D3 -0.43227 0.00000 0.00000 0.00000 0.00000 -0.43227 D4 2.46233 0.00000 0.00000 0.00000 0.00000 2.46233 D5 2.87701 0.00000 0.00000 0.00000 0.00000 2.87701 D6 1.28491 0.00000 0.00000 0.00000 0.00000 1.28491 D7 1.31666 0.00000 0.00000 0.00000 0.00000 1.31666 D8 1.14287 0.00000 0.00000 0.00000 0.00000 1.14287 D9 -0.96511 0.00000 0.00000 0.00000 0.00000 -0.96511 D10 -1.56741 0.00000 0.00000 0.00000 0.00000 -1.56741 D11 1.31667 0.00000 0.00000 0.00000 0.00000 1.31667 D12 -2.92028 0.00000 0.00000 0.00000 0.00000 -2.92029 D13 0.29222 0.00000 0.00000 0.00000 0.00000 0.29222 Item Value Threshold Pt 27 Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in energy=-7.038256D-12 Optimization completed. -- Optimized point # 27 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4579 -DE/DX = 0.0161 ! ! B2 1.0742 -DE/DX = 0.0003 ! ! B3 1.0828 -DE/DX = -0.0002 ! ! B4 1.0828 -DE/DX = -0.0004 ! ! B5 1.0703 -DE/DX = -0.0004 ! ! B6 1.3211 -DE/DX = -0.0203 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.2321 -DE/DX = -0.0007 ! ! B9 1.6431 -DE/DX = 0.0166 ! ! B10 1.0827 -DE/DX = -0.0002 ! ! B11 1.4933 -DE/DX = 0.0109 ! ! B12 1.0757 -DE/DX = 0.0001 ! ! B13 1.3211 -DE/DX = -0.0027 ! ! B14 1.0742 -DE/DX = 0.0003 ! ! B15 1.0703 -DE/DX = -0.0004 ! ! A1 152.0212 -DE/DX = 0.0003 ! ! A2 91.029 -DE/DX = -0.0001 ! ! A3 138.5379 -DE/DX = 0.001 ! ! A4 91.8782 -DE/DX = 0.0007 ! ! A5 31.1719 -DE/DX = -0.0306 ! ! A6 119.7809 -DE/DX = 0.0008 ! ! A7 135.2622 -DE/DX = 0.0005 ! ! A8 107.859 -DE/DX = 0.1323 ! ! A9 107.5156 -DE/DX = -0.0012 ! ! A10 107.8587 -DE/DX = 0.1316 ! ! A11 116.9793 -DE/DX = -0.0004 ! ! A12 121.5703 -DE/DX = 0.0379 ! ! A13 122.1863 -DE/DX = -0.0015 ! ! A14 121.9802 -DE/DX = 0.0006 ! ! D1 164.4124 -DE/DX = -0.003 ! ! D2 44.0008 -DE/DX = -0.0004 ! ! D3 -24.767 -DE/DX = 0.001 ! ! D4 141.0812 -DE/DX = 0.0033 ! ! D5 164.8404 -DE/DX = 0.0012 ! ! D6 73.6198 -DE/DX = 0.0005 ! ! D7 75.4388 -DE/DX = 0.0551 ! ! D8 65.4815 -DE/DX = -0.0003 ! ! D9 -55.2968 -DE/DX = -0.0187 ! ! D10 -89.8062 -DE/DX = -0.0014 ! ! D11 75.4398 -DE/DX = 0.0574 ! ! D12 -167.3202 -DE/DX = -0.0061 ! ! D13 16.7428 -DE/DX = 0.0009 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.80951 NET REACTION COORDINATE UP TO THIS POINT = 2.69506 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.460002( 1) 3 3 H 2 1.074091( 2) 1 152.047( 16) 4 4 H 1 1.082884( 3) 2 90.912( 17) 3 164.214( 30) 0 5 5 H 1 1.082888( 4) 2 138.266( 18) 3 44.306( 31) 0 6 6 H 2 1.070475( 5) 1 91.814( 19) 4 -25.236( 32) 0 7 7 C 2 1.320594( 6) 1 31.148( 20) 4 141.176( 33) 0 8 8 H 7 1.075664( 7) 2 119.801( 21) 1 165.263( 34) 0 9 9 H 1 2.225396( 8) 7 135.486( 22) 2 73.989( 35) 0 10 10 C 1 1.634091( 9) 7 108.008( 23) 2 75.783( 36) 0 11 11 H 10 1.082909( 10) 1 107.657( 24) 7 65.412( 37) 0 12 12 C 10 1.494978( 11) 1 108.007( 25) 7 -55.372( 38) 0 13 13 H 12 1.075649( 12) 10 116.965( 26) 1 -89.878( 39) 0 14 14 C 12 1.320595( 13) 10 121.660( 27) 1 75.784( 40) 0 15 15 H 14 1.074089( 14) 12 122.201( 28) 10 -167.482( 41) 0 16 16 H 14 1.070464( 15) 12 121.979( 29) 10 16.071( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.460002 3 1 0 0.503471 0.000000 3.408785 4 1 0 -1.041910 -0.294559 -0.017230 5 1 0 0.515857 -0.503507 -0.808096 6 1 0 -1.055419 0.175667 2.493891 7 6 0 0.628601 -0.267318 1.329795 8 1 0 1.686942 -0.459362 1.339191 9 1 0 -0.432620 1.813615 -1.214919 10 6 0 0.064702 1.609492 -0.274959 11 1 0 1.107810 1.885192 -0.367732 12 6 0 -0.590162 2.301809 0.876913 13 1 0 -1.647775 2.482325 0.800168 14 6 0 0.014202 2.427953 2.044305 15 1 0 -0.508577 2.741863 2.928517 16 1 0 1.068070 2.277271 2.156324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.460002 0.000000 3 H 3.445766 1.074091 0.000000 4 H 1.082884 2.703521 3.769954 0.000000 5 H 1.082888 3.346655 4.246853 1.759479 0.000000 6 H 2.713717 1.070475 1.816047 2.554804 3.719315 7 C 1.494976 1.320594 2.099838 2.146119 2.153851 8 H 2.202321 2.076777 2.427929 3.051831 2.446269 9 H 2.225396 4.120850 5.054118 2.500018 2.536566 10 C 1.634091 3.174061 4.043879 2.217301 2.225430 11 H 2.217300 3.574531 4.263948 3.081470 2.500042 12 C 2.532902 2.855309 3.592316 2.782929 3.454320 13 H 3.085024 3.410594 4.194602 2.957414 4.022812 14 C 3.174010 2.463323 2.827746 3.574545 4.120838 15 H 4.043844 2.827714 2.961876 4.264004 5.054124 16 H 3.313076 2.533566 2.659585 3.973747 4.101884 6 7 8 9 10 6 H 0.000000 7 C 2.094583 0.000000 8 H 3.042554 1.075664 0.000000 9 H 4.101953 3.454279 4.022741 0.000000 10 C 3.313164 2.532910 3.085012 1.082829 0.000000 11 H 3.973779 2.782900 2.957349 1.759481 1.082909 12 C 2.711376 2.879392 3.608734 2.153813 1.494978 13 H 2.922371 3.608730 4.479331 2.446293 2.202343 14 C 2.533576 2.855258 3.410547 3.346580 2.459963 15 H 2.659567 3.592249 4.194532 4.246819 3.445747 16 H 3.006642 2.711312 2.922305 3.719184 2.713636 11 12 13 14 15 11 H 0.000000 12 C 2.146117 0.000000 13 H 3.051853 1.075649 0.000000 14 C 2.703422 1.320595 2.076776 0.000000 15 H 3.769860 2.099853 2.427962 1.074089 0.000000 16 H 2.554636 2.094572 3.042536 1.070464 1.816024 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.0474 C2-C1-H4= 90.9117 C2-C1-H5=138.2658 H4-C1-H5=108.6626 C1-C2-H6= 91.8141 H3-C2-H6=115.7334 C1-C2-C7= 31.1481 H3-C2-C7=122.1994 H6-C2-C7=121.9795 C2-C7-H8=119.8015 C2-C1-H9=123.0885 H4-C1-H9= 91.4869 H5-C1-H9= 93.6774 C2-C1-C10= 99.6869 H4-C1-C10=107.6582 H5-C1-C10=108.2727 H9-C1-C10= 27.5189 C1-C10-H11=107.6568 C1-C10-C12=108.007 H11-C10-C12=111.7187 C10-C12-H13=116.9647 C10-C12-C14=121.6599 H13-C12-C14=119.8024 C12-C14-H15=122.201 C12-C14-H16=121.9791 H15-C14-H16=115.7322 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785940 1.227759 -0.222749 2 6 0 1.195843 -1.196762 -0.295490 3 1 0 1.471900 -2.126600 0.165882 4 1 0 0.821070 1.283610 -1.303621 5 1 0 1.254403 2.114635 0.185468 6 1 0 0.785953 -1.270858 -1.281602 7 6 0 1.410833 -0.031137 0.286803 8 1 0 1.844305 0.003096 1.270665 9 1 0 -1.254902 2.114302 -0.185417 10 6 0 -0.786251 1.227573 0.222747 11 1 0 -0.821368 1.283337 1.303649 12 6 0 -1.410840 -0.031464 -0.286835 13 1 0 -1.844322 0.002635 -1.270681 14 6 0 -1.195536 -1.197011 0.295501 15 1 0 -1.471345 -2.126953 -0.165807 16 1 0 -0.785627 -1.270954 1.281604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5679542 3.9089244 2.4155877 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0842836063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.662356890 A.U. after 13 cycles Convg = 0.2048D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.38D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000642695 0.011595081 -0.001518356 2 6 0.001195935 -0.024733916 0.004074208 3 1 0.000105956 -0.003611366 0.000426704 4 1 0.000036148 0.000587093 0.000092929 5 1 -0.000225401 0.000566297 -0.000038867 6 1 0.000415584 -0.000642158 0.000386634 7 6 0.001194849 -0.000218319 -0.000154456 8 1 0.000013884 -0.000745253 -0.000302054 9 1 0.000208574 -0.000538877 0.000119350 10 6 0.000661690 -0.011442884 0.002477045 11 1 -0.000058143 -0.000525612 0.000279081 12 6 -0.001171973 0.000148113 -0.000236112 13 1 -0.000014650 0.000602811 -0.000535781 14 6 -0.001201584 0.024680031 -0.004411382 15 1 -0.000105465 0.003547243 -0.000801213 16 1 -0.000412708 0.000731715 0.000142270 ------------------------------------------------------------------- Cartesian Forces: Max 0.024733916 RMS 0.005715648 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.015593( 1) 3 H 2 0.000427( 2) 1 0.000216( 16) 4 H 1 -0.000196( 3) 2 -0.000184( 17) 3 -0.003098( 30) 0 5 H 1 -0.000342( 4) 2 0.000903( 18) 3 -0.000338( 31) 0 6 H 2 -0.000503( 5) 1 0.000815( 19) 4 0.001143( 32) 0 7 C 2 -0.019631( 6) 1 -0.030014( 20) 4 0.003091( 33) 0 8 H 7 0.000144( 7) 2 0.000807( 21) 1 0.001207( 34) 0 9 H 1 -0.000545( 8) 7 0.000590( 22) 2 0.000524( 35) 0 10 C 1 0.017902( 9) 7 0.129239( 23) 2 0.053536( 36) 0 11 H 10 -0.000214( 10) 1 -0.001078( 24) 7 -0.000360( 37) 0 12 C 10 0.010530( 11) 1 0.128747( 25) 7 -0.018994( 38) 0 13 H 12 0.000154( 12) 10 -0.000449( 26) 1 -0.001378( 39) 0 14 C 12 -0.002503( 13) 10 0.037065( 27) 1 0.055888( 40) 0 15 H 14 0.000428( 14) 12 -0.001550( 28) 10 -0.006065( 41) 0 16 H 14 -0.000494( 15) 12 0.000641( 29) 10 0.001059( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.129239088 RMS 0.032011927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 28 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.29595 B2 0.00100 0.39571 B3 0.00139 -0.00006 0.37373 B4 0.00687 0.00024 0.00390 0.37436 B5 -0.00168 0.00328 0.00060 -0.00013 0.40426 B6 -0.17992 0.00329 0.00462 -0.00723 0.00820 B7 0.00006 0.00125 -0.00030 0.00113 -0.00016 B8 0.00058 0.00007 0.00044 0.00065 0.00009 B9 0.03783 0.00041 0.00469 0.00386 -0.00366 B10 -0.00038 0.00002 -0.00081 0.00082 -0.00002 B11 -0.01244 0.00005 -0.00016 -0.00065 0.00130 B12 -0.00018 -0.00008 0.00041 0.00005 0.00012 B13 0.00781 -0.00026 0.00052 -0.00016 0.00161 B14 0.00012 0.00025 0.00002 0.00001 0.00043 B15 0.00138 0.00043 -0.00002 -0.00002 -0.00018 A1 0.01118 0.00011 0.00111 0.00115 -0.02121 A2 0.01056 -0.00084 -0.00314 -0.01721 0.00217 A3 0.08156 0.00232 -0.00880 0.00128 -0.00014 A4 0.00145 -0.02290 0.00134 -0.00059 -0.00234 A5 0.44248 -0.03460 0.02842 -0.00891 0.03472 A6 -0.00614 -0.00185 -0.00404 0.00117 0.00537 A7 -0.00601 -0.00022 0.00299 0.00219 -0.00057 A8 0.07908 0.00022 -0.01093 -0.01108 -0.00790 A9 -0.00368 0.00015 0.00339 -0.00052 -0.00020 A10 0.03638 0.00148 -0.00362 0.00447 -0.01311 A11 0.00039 0.00018 0.00095 -0.00019 0.00007 A12 -0.00628 0.00075 -0.00041 0.00021 0.00150 A13 -0.00002 -0.00024 0.00007 0.00001 -0.00014 A14 0.00027 -0.00031 -0.00022 0.00006 -0.00004 D1 -0.00095 0.00104 0.01241 0.00443 -0.00286 D2 -0.00055 -0.00021 -0.01320 -0.00450 0.00043 D3 0.01519 0.00190 -0.00222 -0.00036 -0.01189 D4 -0.00911 -0.00304 -0.00465 0.00920 0.01589 D5 -0.00209 -0.00075 0.00016 0.00026 0.00095 D6 -0.00069 -0.00006 -0.00059 -0.00026 -0.00013 D7 0.06153 0.00176 0.01131 -0.01253 -0.01952 D8 -0.00131 -0.00003 0.00066 0.00007 -0.00012 D9 0.00339 0.00048 -0.00170 0.00062 -0.00748 D10 0.00103 0.00012 -0.00053 0.00019 -0.00075 D11 -0.00307 0.00013 -0.00130 -0.00054 -0.00359 D12 -0.00054 -0.00020 0.00002 0.00023 -0.00055 D13 0.00156 0.00019 0.00015 0.00012 0.00000 B6 B7 B8 B9 B10 B6 0.83005 B7 0.01260 0.38913 B8 0.00011 0.00032 0.21867 B9 -0.03937 0.00014 -0.10583 0.31551 B10 0.00105 0.00041 -0.00051 0.00803 0.37368 B11 0.01697 -0.00028 -0.00621 0.04728 0.00503 B12 -0.00004 -0.00006 0.00084 0.00015 -0.00030 B13 -0.01087 -0.00006 -0.00018 -0.00669 0.00151 B14 -0.00043 -0.00008 -0.00041 0.00121 -0.00006 B15 0.00051 0.00012 0.00010 -0.00375 0.00060 A1 0.02533 -0.00202 -0.00003 0.00002 0.00006 A2 0.02405 0.00457 0.00012 -0.00643 0.00006 A3 -0.09356 -0.00114 0.00154 -0.02548 0.00003 A4 0.03792 0.00520 0.00016 0.00773 -0.00019 A5 -0.14647 0.04979 -0.00033 0.01139 0.00134 A6 0.01348 0.00465 -0.00026 -0.00038 -0.00077 A7 0.00059 -0.00107 0.65801 -0.20590 0.02310 A8 -0.07601 0.00204 -0.64299 0.43539 -0.02904 A9 0.00281 0.00091 0.00345 0.02994 -0.00488 A10 -0.03552 -0.00046 0.00524 0.27324 -0.00932 A11 0.00005 0.00004 0.00050 -0.00098 0.00396 A12 0.00920 0.00045 -0.00332 0.06100 -0.00410 A13 -0.00053 0.00027 0.00001 0.00109 0.00068 A14 -0.00119 0.00027 0.00004 0.00444 0.00165 D1 0.00100 0.00013 0.00199 -0.02088 0.00037 D2 0.00471 -0.00055 -0.00153 0.02109 -0.00035 D3 -0.02257 -0.00159 0.00096 0.01951 0.00020 D4 0.03129 0.00302 0.00055 -0.04378 -0.00403 D5 0.00258 0.00402 -0.00040 -0.00096 0.00070 D6 0.00097 0.00048 -0.03848 0.01829 -0.02906 D7 -0.05947 -0.00066 0.03735 0.08754 0.03079 D8 0.00034 0.00004 0.00729 -0.02105 -0.00390 D9 0.00698 0.00048 -0.01167 -0.00853 -0.01527 D10 -0.00171 0.00007 0.00055 0.00044 0.00072 D11 0.00575 0.00070 -0.00003 0.09767 -0.00078 D12 0.00482 0.00005 0.00032 0.00065 -0.00160 D13 -0.00466 0.00056 0.00030 0.01772 -0.00170 B11 B12 B13 B14 B15 B11 0.32711 B12 0.00471 0.38916 B13 0.02366 0.00737 0.71392 B14 -0.00052 0.00125 0.00574 0.39572 B15 0.00021 -0.00016 0.00483 0.00328 0.40429 A1 -0.00005 0.00025 -0.00157 -0.00018 0.00002 A2 -0.00009 -0.00012 -0.00133 -0.00006 -0.00009 A3 -0.00213 -0.00031 -0.00143 -0.00015 -0.00029 A4 0.00064 0.00036 -0.00170 -0.00028 -0.00004 A5 -0.01392 -0.00111 0.00710 -0.00069 0.00079 A6 -0.00009 -0.00005 -0.00071 -0.00021 0.00013 A7 0.05627 0.00300 0.00733 0.00345 -0.00121 A8 -0.03451 -0.00435 0.00095 -0.00209 -0.01201 A9 -0.02744 -0.00236 0.00418 0.00026 -0.00151 A10 0.00983 -0.00094 -0.00477 -0.00099 -0.00952 A11 0.03521 -0.00339 -0.04221 0.00159 -0.00494 A12 0.06773 -0.02464 0.01323 0.00801 -0.01500 A13 0.00605 -0.00217 0.03946 0.00053 -0.02184 A14 -0.00140 0.00537 0.04096 -0.02293 -0.00062 D1 -0.00112 -0.00050 0.00072 -0.00020 -0.00044 D2 0.00109 0.00056 0.00130 0.00007 0.00012 D3 0.00211 0.00062 -0.00433 0.00027 0.00001 D4 0.00435 -0.00102 0.00194 -0.00021 0.00064 D5 -0.00077 -0.00005 0.00084 -0.00008 0.00072 D6 0.04852 -0.00215 0.01196 0.00213 0.00049 D7 -0.06106 0.00286 -0.00589 -0.00189 -0.00527 D8 0.03472 0.00402 -0.00167 -0.00077 0.00184 D9 0.00165 -0.00511 0.01831 0.00277 -0.00905 D10 0.00650 -0.00501 -0.00650 0.00115 -0.00211 D11 0.02906 0.00434 0.02096 0.00002 -0.01655 D12 -0.00294 -0.00032 -0.00090 0.00143 0.00003 D13 0.01047 -0.00071 -0.00210 -0.00119 -0.01027 A1 A2 A3 A4 A5 A1 0.26559 A2 0.00121 0.27044 A3 0.00633 0.04654 0.27193 A4 0.11820 0.00101 -0.00073 0.27505 A5 -0.16788 0.18282 -0.07355 0.14084 2.51187 A6 -0.00406 -0.01992 0.00690 0.01817 -0.26760 A7 -0.00021 0.00033 -0.00757 -0.00022 -0.00883 A8 0.00504 0.02079 0.06679 0.02216 -0.03492 A9 0.00029 -0.00594 0.00614 -0.00034 -0.01217 A10 0.00396 0.00883 -0.02068 0.02654 -0.12706 A11 0.00014 -0.00079 0.00046 0.00029 -0.00309 A12 0.00114 -0.00095 -0.00247 0.00008 -0.02127 A13 0.00062 0.00000 -0.00041 -0.00015 -0.00166 A14 -0.00063 -0.00005 0.00002 -0.00087 0.00004 D1 0.00517 -0.07566 -0.00458 0.00868 -0.02740 D2 0.00119 0.07424 0.00292 0.00090 0.00643 D3 -0.00368 -0.00190 -0.00225 -0.00912 -0.00894 D4 -0.00128 0.08660 -0.03166 -0.00062 0.13304 D5 -0.00760 0.00021 0.00130 0.00191 0.02980 D6 -0.00003 -0.00187 0.00222 -0.00002 0.00357 D7 0.00027 -0.01124 0.08091 0.02699 -0.11478 D8 -0.00003 0.00200 0.00012 -0.00021 -0.00062 D9 -0.00376 0.00467 -0.00420 0.00618 0.00252 D10 -0.00041 0.00019 -0.00076 0.00009 -0.00161 D11 0.00077 0.00040 -0.00106 0.00740 -0.03494 D12 0.00020 0.00028 -0.00127 0.00167 0.00453 D13 0.00002 -0.00060 -0.00136 -0.00020 0.00404 A6 A7 A8 A9 A10 A6 0.29580 A7 0.00172 3.81439 A8 -0.00291 -3.85730 5.03423 A9 -0.00147 -0.06614 0.04661 0.26035 A10 -0.00176 -0.10056 0.81572 0.04332 1.11645 A11 0.00021 -0.00924 0.00777 -0.01270 -0.01018 A12 -0.00221 0.05294 0.08699 0.00710 0.10393 A13 0.00009 0.00710 -0.00573 0.00029 0.00106 A14 -0.00037 -0.00333 0.01684 0.00024 0.01010 D1 0.00109 -0.00809 0.05728 0.00424 -0.01772 D2 0.00005 0.00681 -0.05822 -0.00446 0.01322 D3 0.00087 -0.00332 0.08647 0.00114 0.09089 D4 -0.01257 -0.00075 -0.04207 -0.03346 -0.06202 D5 -0.01496 0.00043 -0.01319 0.00064 -0.00682 D6 -0.00174 -0.11123 0.12669 0.09491 -0.10857 D7 -0.00093 0.11085 0.23374 -0.06745 0.41538 D8 0.00043 -0.12708 0.14022 -0.01049 -0.06513 D9 0.00099 0.16489 -0.24332 0.07180 -0.08205 D10 -0.00004 -0.00562 0.01238 -0.00636 0.01074 D11 -0.00064 -0.01178 0.34161 -0.00328 0.33872 D12 0.00041 -0.00406 -0.00559 0.00249 -0.00102 D13 0.00032 -0.00370 0.08150 0.00362 0.07577 A11 A12 A13 A14 D1 A11 0.29427 A12 0.14870 0.41946 A13 0.00353 0.02753 0.27095 A14 -0.01866 -0.01384 0.11963 0.27526 D1 -0.00120 -0.00131 0.00002 0.00091 0.14010 D2 0.00094 0.00001 0.00028 -0.00004 -0.10976 D3 -0.00024 -0.00048 0.00010 0.00001 -0.00974 D4 -0.00004 0.00267 -0.00029 -0.00041 -0.07418 D5 0.00020 -0.00216 0.00034 -0.00011 0.01711 D6 -0.00700 0.03774 0.00693 0.00088 0.00000 D7 0.00623 -0.01638 -0.00762 0.00045 0.07353 D8 0.01655 -0.00080 0.00048 0.00128 0.00143 D9 -0.02437 0.03744 0.00206 0.00025 0.00215 D10 0.02078 0.02423 -0.00021 0.00089 -0.00028 D11 -0.01615 0.09472 0.00004 0.01269 0.00027 D12 0.00570 -0.01028 -0.00858 -0.00478 -0.00058 D13 0.00815 0.02587 0.00749 0.00726 -0.00102 D2 D3 D4 D5 D6 D2 0.10942 D3 0.00028 0.15810 D4 0.05217 -0.15227 0.43079 D5 -0.00080 0.04653 -0.06706 0.09455 D6 0.00001 0.00018 0.00001 0.00069 0.55892 D7 -0.07436 0.09443 -0.31281 -0.00547 -0.56324 D8 -0.00131 -0.00047 -0.00061 -0.00022 0.17144 D9 0.00052 0.03455 -0.03961 -0.00109 0.18614 D10 0.00037 -0.00073 0.00130 -0.00101 -0.00178 D11 -0.00179 0.04026 -0.03811 -0.00367 0.00135 D12 0.00098 -0.00004 0.00100 -0.00032 -0.00564 D13 0.00111 -0.00069 0.00088 0.00053 -0.00155 D7 D8 D9 D10 D11 D7 1.07399 D8 -0.16928 0.24254 D9 -0.11514 -0.12577 0.30562 D10 0.00575 0.00286 -0.00297 0.10150 D11 0.17094 0.00666 0.06385 -0.09076 0.35555 D12 0.00125 -0.00220 0.00405 -0.03064 0.02770 D13 0.03447 -0.00079 0.02900 -0.03980 0.12076 D12 D13 D12 0.09489 D13 -0.01416 0.11346 ANGLE THETA= 130.89157 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 116 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.64873 -0.00002 0.00000 -0.00010 -0.00010 4.64863 B2 2.02974 0.00010 0.00000 0.00016 0.00016 2.02990 B3 2.04635 0.00000 0.00000 -0.00003 -0.00003 2.04632 B4 2.04636 0.00003 0.00000 0.00002 0.00002 2.04639 B5 2.02290 -0.00010 0.00000 -0.00015 -0.00015 2.02275 B6 2.49556 0.00002 0.00000 0.00006 0.00006 2.49562 B7 2.03271 0.00006 0.00000 0.00008 0.00008 2.03280 B8 4.20539 0.00016 0.00000 0.00061 0.00061 4.20600 B9 3.08798 0.00050 0.00000 0.00077 0.00077 3.08875 B10 2.04640 -0.00003 0.00000 -0.00007 -0.00007 2.04633 B11 2.82510 -0.00010 0.00000 -0.00019 -0.00019 2.82491 B12 2.03268 0.00007 0.00000 0.00011 0.00011 2.03279 B13 2.49556 0.00003 0.00000 0.00005 0.00005 2.49562 B14 2.02973 0.00011 0.00000 0.00016 0.00016 2.02990 B15 2.02288 -0.00009 0.00000 -0.00013 -0.00013 2.02275 A1 2.65373 -0.00001 0.00000 -0.00002 -0.00002 2.65371 A2 1.58671 -0.00001 0.00000 0.00002 0.00002 1.58673 A3 2.41319 0.00001 0.00000 0.00011 0.00011 2.41330 A4 1.60246 0.00004 0.00000 0.00008 0.00008 1.60253 A5 0.54364 -0.00009 0.00000 -0.00004 -0.00004 0.54360 A6 2.09093 -0.00001 0.00000 -0.00001 -0.00001 2.09092 A7 2.36468 0.00002 0.00000 -0.00012 -0.00012 2.36456 A8 1.88509 0.00010 0.00000 -0.00010 -0.00010 1.88499 A9 1.87897 -0.00004 0.00000 -0.00014 -0.00014 1.87883 A10 1.88508 0.00012 0.00000 -0.00009 -0.00009 1.88498 A11 2.04142 -0.00001 0.00000 0.00000 0.00000 2.04142 A12 2.12337 0.00005 0.00000 0.00002 0.00002 2.12338 A13 2.13281 -0.00003 0.00000 -0.00005 -0.00005 2.13276 A14 2.12894 0.00000 0.00000 0.00000 0.00000 2.12894 D1 2.86607 -0.00010 0.00000 -0.00048 -0.00048 2.86560 D2 0.77328 -0.00012 0.00000 -0.00083 -0.00083 0.77245 D3 -0.44045 0.00010 0.00000 0.00030 0.00030 -0.44016 D4 2.46398 0.00006 0.00000 0.00025 0.00025 2.46424 D5 2.88438 0.00003 0.00000 0.00013 0.00013 2.88451 D6 1.29135 0.00004 0.00000 0.00012 0.00012 1.29147 D7 1.32266 0.00007 0.00000 0.00007 0.00007 1.32273 D8 1.14166 -0.00001 0.00000 -0.00003 -0.00003 1.14163 D9 -0.96643 -0.00007 0.00000 -0.00005 -0.00005 -0.96648 D10 -1.56867 -0.00001 0.00000 -0.00004 -0.00004 -1.56871 D11 1.32267 0.00010 0.00000 0.00008 0.00008 1.32275 D12 -2.92311 -0.00016 0.00000 -0.00038 -0.00038 -2.92349 D13 0.28049 0.00005 0.00000 0.00006 0.00006 0.28054 Item Value Threshold Pt 28 Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.000832 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in energy=-9.454352D-08 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.459951( 1) 3 3 H 2 1.074176( 2) 1 152.046( 16) 4 4 H 1 1.082868( 3) 2 90.913( 17) 3 164.187( 30) 0 5 5 H 1 1.082901( 4) 2 138.272( 18) 3 44.258( 31) 0 6 6 H 2 1.070394( 5) 1 91.818( 19) 4 -25.219( 32) 0 7 7 C 2 1.320624( 6) 1 31.146( 20) 4 141.190( 33) 0 8 8 H 7 1.075709( 7) 2 119.801( 21) 1 165.270( 34) 0 9 9 H 1 2.225717( 8) 7 135.479( 22) 2 73.996( 35) 0 10 10 C 1 1.634497( 9) 7 108.002( 23) 2 75.787( 36) 0 11 11 H 10 1.082871( 10) 1 107.649( 24) 7 65.410( 37) 0 12 12 C 10 1.494876( 11) 1 108.002( 25) 7 -55.375( 38) 0 13 13 H 12 1.075707( 12) 10 116.965( 26) 1 -89.881( 39) 0 14 14 C 12 1.320624( 13) 10 121.661( 27) 1 75.788( 40) 0 15 15 H 14 1.074175( 14) 12 122.198( 28) 10 -167.504( 41) 0 16 16 H 14 1.070393( 15) 12 121.979( 29) 10 16.074( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.459951 3 1 0 0.503527 0.000000 3.408801 4 1 0 -1.041754 -0.295052 -0.017256 5 1 0 0.516219 -0.503023 -0.808183 6 1 0 -1.055472 0.174837 2.493918 7 6 0 0.628773 -0.266849 1.329693 8 1 0 1.687277 -0.458243 1.339080 9 1 0 -0.433756 1.813707 -1.214964 10 6 0 0.063714 1.609949 -0.274928 11 1 0 1.106653 1.886157 -0.367642 12 6 0 -0.591604 2.301611 0.876946 13 1 0 -1.649385 2.481472 0.800172 14 6 0 0.012669 2.428084 2.044382 15 1 0 -0.510365 2.741879 2.928588 16 1 0 1.066586 2.278228 2.156378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.459951 0.000000 3 H 3.445789 1.074176 0.000000 4 H 1.082868 2.703491 3.769989 0.000000 5 H 1.082901 3.346672 4.246898 1.759573 0.000000 6 H 2.713709 1.070394 1.816055 2.554795 3.719351 7 C 1.494874 1.320624 2.099901 2.146096 2.153824 8 H 2.202277 2.076835 2.427961 3.051866 2.446246 9 H 2.225717 4.121005 5.054427 2.500206 2.536762 10 C 1.634497 3.174202 4.044160 2.217539 2.225707 11 H 2.217528 3.574570 4.264137 3.081573 2.500174 12 C 2.533070 2.855401 3.592633 2.782964 3.454404 13 H 3.085199 3.410725 4.194959 2.957446 4.022917 14 C 3.174153 2.463422 2.828104 3.574581 4.120931 15 H 4.044132 2.828072 2.962512 4.264190 5.054376 16 H 3.313290 2.533789 2.660060 3.973858 4.102058 6 7 8 9 10 6 H 0.000000 7 C 2.094561 0.000000 8 H 3.042550 1.075709 0.000000 9 H 4.102222 3.454412 4.022895 0.000000 10 C 3.313401 2.533075 3.085190 1.082895 0.000000 11 H 3.973905 2.782939 2.957404 1.759564 1.082871 12 C 2.711630 2.879460 3.608832 2.153847 1.494876 13 H 2.922682 3.608832 4.479471 2.446311 2.202294 14 C 2.533797 2.855350 3.410666 3.346654 2.459909 15 H 2.660034 3.592568 4.194871 4.246928 3.445772 16 H 3.006878 2.711550 2.922586 3.719241 2.713595 11 12 13 14 15 11 H 0.000000 12 C 2.146085 0.000000 13 H 3.051874 1.075707 0.000000 14 C 2.703395 1.320624 2.076857 0.000000 15 H 3.769899 2.099921 2.428031 1.074175 0.000000 16 H 2.554604 2.094538 3.042549 1.070393 1.816055 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.0464 C2-C1-H4= 90.9131 C2-C1-H5=138.272 H4-C1-H5=108.6714 C1-C2-H6= 91.8185 H3-C2-H6=115.7339 C1-C2-C7= 31.146 H3-C2-C7=122.1958 H6-C2-C7=121.9814 C2-C7-H8=119.8008 C2-C1-H9=123.0845 H4-C1-H9= 91.4813 H5-C1-H9= 93.6714 C2-C1-C10= 99.6834 H4-C1-C10=107.6499 H5-C1-C10=108.2657 H9-C1-C10= 27.5175 C1-C10-H11=107.649 C1-C10-C12=108.0016 H11-C10-C12=111.7258 C10-C12-H13=116.9645 C10-C12-C14=121.6609 H13-C12-C14=119.8032 C12-C14-H15=122.1979 C12-C14-H16=121.9791 H15-C14-H16=115.734 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786103 1.227756 0.222782 2 6 0 -1.195941 -1.196725 0.295459 3 1 0 -1.472287 -2.126573 -0.165921 4 1 0 -0.821105 1.283582 1.303643 5 1 0 -1.254417 2.114688 -0.185518 6 1 0 -0.786269 -1.270880 1.281569 7 6 0 -1.410861 -0.031056 -0.286841 8 1 0 -1.844324 0.003198 -1.270755 9 1 0 1.255075 2.114332 0.185447 10 6 0 0.786492 1.227516 -0.222780 11 1 0 0.821492 1.283269 -1.303648 12 6 0 1.410865 -0.031477 0.286874 13 1 0 1.844340 0.002639 1.270785 14 6 0 1.195555 -1.197053 -0.295470 15 1 0 1.471591 -2.127028 0.165836 16 1 0 0.785854 -1.270991 -1.281583 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5679664 3.9084012 2.4154121 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0774001484 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.662357660 A.U. after 13 cycles Convg = 0.2056D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.90D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000637733 0.011718189 -0.001572578 2 6 0.001316795 -0.024761962 0.004107270 3 1 0.000079996 -0.003592490 0.000369369 4 1 0.000033468 0.000579395 0.000089152 5 1 -0.000238725 0.000568887 -0.000029763 6 1 0.000356665 -0.000620059 0.000384778 7 6 0.001220456 -0.000225561 -0.000104209 8 1 -0.000018835 -0.000737949 -0.000301234 9 1 0.000232958 -0.000545877 0.000164275 10 6 0.000631934 -0.011572665 0.002432306 11 1 -0.000039229 -0.000516851 0.000275542 12 6 -0.001211221 0.000172495 -0.000199685 13 1 0.000026980 0.000595900 -0.000528036 14 6 -0.001315093 0.024716054 -0.004390373 15 1 -0.000076736 0.003509910 -0.000848819 16 1 -0.000361681 0.000712584 0.000152006 ------------------------------------------------------------------- Cartesian Forces: Max 0.024761962 RMS 0.005732416 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.015609( 1) 3 H 2 0.000364( 2) 1 0.000208( 16) 4 H 1 -0.000191( 3) 2 -0.000176( 17) 3 -0.003090( 30) 0 5 H 1 -0.000356( 4) 2 0.000908( 18) 3 -0.000328( 31) 0 6 H 2 -0.000441( 5) 1 0.000807( 19) 4 0.001119( 32) 0 7 C 2 -0.019662( 6) 1 -0.029936( 20) 4 0.003093( 33) 0 8 H 7 0.000110( 7) 2 0.000804( 21) 1 0.001206( 34) 0 9 H 1 -0.000580( 8) 7 0.000431( 22) 2 0.000531( 35) 0 10 C 1 0.017784( 9) 7 0.129291( 23) 2 0.053480( 36) 0 11 H 10 -0.000193( 10) 1 -0.001070( 24) 7 -0.000358( 37) 0 12 C 10 0.010552( 11) 1 0.128648( 25) 7 -0.018993( 38) 0 13 H 12 0.000111( 12) 10 -0.000441( 26) 1 -0.001374( 39) 0 14 C 12 -0.002528( 13) 10 0.037036( 27) 1 0.055834( 40) 0 15 H 14 0.000364( 14) 12 -0.001543( 28) 10 -0.006033( 41) 0 16 H 14 -0.000440( 15) 12 0.000644( 29) 10 0.001039( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.129291389 RMS 0.031999411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 28 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.29605 B2 0.00100 0.39551 B3 0.00139 -0.00006 0.37377 B4 0.00687 0.00024 0.00390 0.37434 B5 -0.00168 0.00328 0.00060 -0.00013 0.40445 B6 -0.17996 0.00329 0.00462 -0.00723 0.00820 B7 0.00006 0.00125 -0.00030 0.00113 -0.00016 B8 0.00058 0.00007 0.00044 0.00065 0.00009 B9 0.03782 0.00041 0.00469 0.00386 -0.00366 B10 -0.00038 0.00002 -0.00081 0.00082 -0.00002 B11 -0.01246 0.00005 -0.00016 -0.00065 0.00130 B12 -0.00018 -0.00008 0.00041 0.00005 0.00012 B13 0.00782 -0.00026 0.00053 -0.00016 0.00161 B14 0.00012 0.00025 0.00002 0.00001 0.00043 B15 0.00138 0.00043 -0.00002 -0.00002 -0.00018 A1 0.01118 0.00011 0.00111 0.00115 -0.02121 A2 0.01055 -0.00084 -0.00313 -0.01721 0.00217 A3 0.08156 0.00232 -0.00881 0.00129 -0.00014 A4 0.00144 -0.02290 0.00134 -0.00059 -0.00234 A5 0.44273 -0.03460 0.02843 -0.00892 0.03472 A6 -0.00614 -0.00185 -0.00404 0.00117 0.00536 A7 -0.00600 -0.00022 0.00299 0.00219 -0.00057 A8 0.07897 0.00022 -0.01093 -0.01107 -0.00789 A9 -0.00369 0.00015 0.00339 -0.00051 -0.00020 A10 0.03625 0.00148 -0.00362 0.00446 -0.01309 A11 0.00039 0.00018 0.00095 -0.00019 0.00007 A12 -0.00630 0.00075 -0.00041 0.00021 0.00150 A13 -0.00002 -0.00024 0.00007 0.00001 -0.00014 A14 0.00027 -0.00031 -0.00022 0.00006 -0.00004 D1 -0.00095 0.00105 0.01240 0.00443 -0.00285 D2 -0.00056 -0.00021 -0.01319 -0.00450 0.00043 D3 0.01518 0.00189 -0.00222 -0.00036 -0.01189 D4 -0.00910 -0.00304 -0.00463 0.00919 0.01588 D5 -0.00209 -0.00075 0.00016 0.00026 0.00095 D6 -0.00069 -0.00006 -0.00059 -0.00026 -0.00013 D7 0.06146 0.00176 0.01129 -0.01252 -0.01950 D8 -0.00131 -0.00003 0.00066 0.00007 -0.00012 D9 0.00338 0.00048 -0.00170 0.00062 -0.00747 D10 0.00103 0.00012 -0.00053 0.00019 -0.00075 D11 -0.00312 0.00013 -0.00130 -0.00054 -0.00359 D12 -0.00054 -0.00020 0.00002 0.00023 -0.00055 D13 0.00157 0.00019 0.00015 0.00012 0.00000 B6 B7 B8 B9 B10 B6 0.82993 B7 0.01260 0.38902 B8 0.00011 0.00032 0.21855 B9 -0.03936 0.00014 -0.10577 0.31513 B10 0.00105 0.00041 -0.00051 0.00802 0.37376 B11 0.01700 -0.00028 -0.00621 0.04726 0.00503 B12 -0.00004 -0.00006 0.00084 0.00015 -0.00030 B13 -0.01089 -0.00006 -0.00018 -0.00670 0.00151 B14 -0.00043 -0.00008 -0.00041 0.00121 -0.00006 B15 0.00051 0.00012 0.00010 -0.00375 0.00060 A1 0.02534 -0.00202 -0.00003 0.00002 0.00006 A2 0.02406 0.00458 0.00012 -0.00642 0.00007 A3 -0.09356 -0.00114 0.00154 -0.02546 0.00003 A4 0.03792 0.00520 0.00016 0.00772 -0.00019 A5 -0.14662 0.04981 -0.00033 0.01142 0.00134 A6 0.01347 0.00465 -0.00025 -0.00038 -0.00077 A7 0.00058 -0.00107 0.65786 -0.20571 0.02309 A8 -0.07587 0.00204 -0.64284 0.43509 -0.02903 A9 0.00281 0.00091 0.00345 0.02993 -0.00489 A10 -0.03537 -0.00046 0.00523 0.27311 -0.00932 A11 0.00005 0.00004 0.00050 -0.00098 0.00396 A12 0.00922 0.00045 -0.00332 0.06096 -0.00410 A13 -0.00053 0.00027 0.00001 0.00109 0.00068 A14 -0.00119 0.00027 0.00004 0.00443 0.00165 D1 0.00100 0.00013 0.00199 -0.02087 0.00037 D2 0.00472 -0.00055 -0.00153 0.02108 -0.00035 D3 -0.02257 -0.00159 0.00096 0.01949 0.00020 D4 0.03128 0.00302 0.00055 -0.04377 -0.00403 D5 0.00259 0.00402 -0.00040 -0.00096 0.00070 D6 0.00097 0.00048 -0.03844 0.01827 -0.02906 D7 -0.05937 -0.00066 0.03731 0.08750 0.03079 D8 0.00034 0.00004 0.00728 -0.02104 -0.00390 D9 0.00700 0.00048 -0.01167 -0.00854 -0.01527 D10 -0.00171 0.00007 0.00055 0.00044 0.00071 D11 0.00582 0.00070 -0.00003 0.09761 -0.00078 D12 0.00481 0.00005 0.00032 0.00066 -0.00161 D13 -0.00466 0.00056 0.00030 0.01770 -0.00170 B11 B12 B13 B14 B15 B11 0.32724 B12 0.00472 0.38903 B13 0.02368 0.00737 0.71380 B14 -0.00052 0.00125 0.00575 0.39552 B15 0.00022 -0.00016 0.00482 0.00328 0.40446 A1 -0.00005 0.00025 -0.00157 -0.00018 0.00002 A2 -0.00009 -0.00012 -0.00133 -0.00006 -0.00009 A3 -0.00213 -0.00031 -0.00143 -0.00015 -0.00029 A4 0.00064 0.00036 -0.00170 -0.00028 -0.00004 A5 -0.01394 -0.00111 0.00711 -0.00069 0.00079 A6 -0.00009 -0.00005 -0.00071 -0.00021 0.00013 A7 0.05626 0.00300 0.00732 0.00345 -0.00121 A8 -0.03460 -0.00435 0.00099 -0.00209 -0.01200 A9 -0.02745 -0.00236 0.00418 0.00026 -0.00151 A10 0.00975 -0.00093 -0.00472 -0.00099 -0.00951 A11 0.03522 -0.00338 -0.04220 0.00159 -0.00494 A12 0.06772 -0.02464 0.01325 0.00801 -0.01499 A13 0.00605 -0.00217 0.03946 0.00053 -0.02183 A14 -0.00140 0.00537 0.04096 -0.02293 -0.00061 D1 -0.00112 -0.00050 0.00072 -0.00020 -0.00044 D2 0.00108 0.00056 0.00130 0.00007 0.00012 D3 0.00211 0.00062 -0.00433 0.00027 0.00001 D4 0.00435 -0.00102 0.00194 -0.00021 0.00064 D5 -0.00078 -0.00005 0.00084 -0.00008 0.00072 D6 0.04853 -0.00216 0.01196 0.00213 0.00049 D7 -0.06111 0.00286 -0.00588 -0.00189 -0.00527 D8 0.03472 0.00402 -0.00167 -0.00077 0.00184 D9 0.00165 -0.00511 0.01831 0.00277 -0.00904 D10 0.00650 -0.00501 -0.00650 0.00115 -0.00211 D11 0.02901 0.00434 0.02099 0.00002 -0.01653 D12 -0.00294 -0.00032 -0.00089 0.00144 0.00004 D13 0.01046 -0.00071 -0.00211 -0.00120 -0.01027 A1 A2 A3 A4 A5 A1 0.26563 A2 0.00120 0.27044 A3 0.00632 0.04656 0.27190 A4 0.11822 0.00101 -0.00073 0.27504 A5 -0.16792 0.18283 -0.07353 0.14084 2.51272 A6 -0.00406 -0.01992 0.00689 0.01817 -0.26764 A7 -0.00021 0.00033 -0.00757 -0.00021 -0.00880 A8 0.00503 0.02078 0.06676 0.02213 -0.03494 A9 0.00029 -0.00594 0.00614 -0.00034 -0.01217 A10 0.00395 0.00883 -0.02067 0.02651 -0.12701 A11 0.00014 -0.00079 0.00046 0.00029 -0.00309 A12 0.00114 -0.00095 -0.00247 0.00008 -0.02130 A13 0.00062 0.00000 -0.00041 -0.00015 -0.00166 A14 -0.00063 -0.00005 0.00002 -0.00087 0.00003 D1 0.00517 -0.07564 -0.00461 0.00864 -0.02736 D2 0.00119 0.07422 0.00295 0.00090 0.00642 D3 -0.00366 -0.00190 -0.00225 -0.00910 -0.00892 D4 -0.00130 0.08657 -0.03163 -0.00059 0.13299 D5 -0.00758 0.00021 0.00131 0.00191 0.02979 D6 -0.00003 -0.00187 0.00222 -0.00002 0.00356 D7 0.00027 -0.01124 0.08087 0.02697 -0.11467 D8 -0.00003 0.00199 0.00012 -0.00020 -0.00061 D9 -0.00375 0.00467 -0.00420 0.00617 0.00258 D10 -0.00041 0.00019 -0.00076 0.00009 -0.00161 D11 0.00076 0.00040 -0.00106 0.00739 -0.03491 D12 0.00020 0.00028 -0.00127 0.00167 0.00452 D13 0.00002 -0.00060 -0.00136 -0.00020 0.00405 A6 A7 A8 A9 A10 A6 0.29581 A7 0.00172 3.81493 A8 -0.00291 -3.85782 5.03401 A9 -0.00147 -0.06612 0.04659 0.26028 A10 -0.00176 -0.10051 0.81501 0.04330 1.11568 A11 0.00021 -0.00924 0.00777 -0.01270 -0.01018 A12 -0.00221 0.05294 0.08678 0.00709 0.10379 A13 0.00009 0.00710 -0.00573 0.00029 0.00106 A14 -0.00037 -0.00333 0.01682 0.00024 0.01008 D1 0.00109 -0.00809 0.05728 0.00425 -0.01771 D2 0.00005 0.00681 -0.05822 -0.00446 0.01321 D3 0.00087 -0.00332 0.08643 0.00114 0.09083 D4 -0.01257 -0.00075 -0.04203 -0.03346 -0.06198 D5 -0.01495 0.00043 -0.01319 0.00064 -0.00681 D6 -0.00174 -0.11108 0.12652 0.09490 -0.10858 D7 -0.00093 0.11070 0.23358 -0.06745 0.41505 D8 0.00043 -0.12710 0.14023 -0.01050 -0.06512 D9 0.00099 0.16487 -0.24330 0.07179 -0.08205 D10 -0.00004 -0.00562 0.01239 -0.00636 0.01073 D11 -0.00064 -0.01177 0.34128 -0.00328 0.33841 D12 0.00041 -0.00406 -0.00557 0.00249 -0.00101 D13 0.00032 -0.00370 0.08145 0.00362 0.07573 A11 A12 A13 A14 D1 A11 0.29428 A12 0.14870 0.41944 A13 0.00353 0.02753 0.27094 A14 -0.01866 -0.01385 0.11962 0.27525 D1 -0.00120 -0.00131 0.00002 0.00091 0.14004 D2 0.00094 0.00001 0.00028 -0.00004 -0.10971 D3 -0.00024 -0.00048 0.00010 0.00001 -0.00973 D4 -0.00004 0.00267 -0.00029 -0.00041 -0.07417 D5 0.00020 -0.00216 0.00034 -0.00011 0.01712 D6 -0.00700 0.03775 0.00694 0.00088 0.00001 D7 0.00623 -0.01648 -0.00762 0.00044 0.07352 D8 0.01655 -0.00080 0.00048 0.00128 0.00142 D9 -0.02437 0.03738 0.00207 0.00025 0.00215 D10 0.02077 0.02422 -0.00022 0.00090 -0.00028 D11 -0.01614 0.09458 0.00005 0.01266 0.00028 D12 0.00570 -0.01028 -0.00859 -0.00481 -0.00057 D13 0.00815 0.02585 0.00751 0.00726 -0.00102 D2 D3 D4 D5 D6 D2 0.10936 D3 0.00028 0.15806 D4 0.05215 -0.15224 0.43071 D5 -0.00080 0.04652 -0.06707 0.09455 D6 0.00001 0.00018 0.00001 0.00069 0.55936 D7 -0.07434 0.09438 -0.31271 -0.00546 -0.56368 D8 -0.00131 -0.00047 -0.00061 -0.00022 0.17148 D9 0.00052 0.03454 -0.03960 -0.00109 0.18620 D10 0.00037 -0.00073 0.00130 -0.00101 -0.00177 D11 -0.00179 0.04025 -0.03811 -0.00367 0.00136 D12 0.00098 -0.00004 0.00100 -0.00032 -0.00564 D13 0.00111 -0.00069 0.00088 0.00054 -0.00155 D7 D8 D9 D10 D11 D7 1.07421 D8 -0.16931 0.24256 D9 -0.11521 -0.12579 0.30575 D10 0.00575 0.00286 -0.00296 0.10150 D11 0.17080 0.00666 0.06386 -0.09075 0.35539 D12 0.00126 -0.00220 0.00405 -0.03063 0.02770 D13 0.03446 -0.00079 0.02899 -0.03980 0.12072 D12 D13 D12 0.09488 D13 -0.01416 0.11343 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 129.24075 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.64863 0.00000 0.00000 0.00000 0.00000 4.64864 B2 2.02990 0.00000 0.00000 0.00000 0.00000 2.02990 B3 2.04632 0.00000 0.00000 0.00000 0.00000 2.04633 B4 2.04639 0.00000 0.00000 0.00000 0.00000 2.04638 B5 2.02275 0.00000 0.00000 0.00000 0.00000 2.02275 B6 2.49562 0.00000 0.00000 0.00000 0.00000 2.49562 B7 2.03280 0.00000 0.00000 0.00000 0.00000 2.03280 B8 4.20600 0.00000 0.00000 0.00000 0.00000 4.20599 B9 3.08875 0.00000 0.00000 0.00000 0.00000 3.08875 B10 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 B11 2.82491 0.00000 0.00000 0.00000 0.00000 2.82491 B12 2.03279 0.00000 0.00000 0.00000 0.00000 2.03279 B13 2.49562 0.00000 0.00000 0.00000 0.00000 2.49562 B14 2.02990 0.00000 0.00000 0.00000 0.00000 2.02990 B15 2.02275 0.00000 0.00000 0.00000 0.00000 2.02275 A1 2.65371 0.00000 0.00000 0.00000 0.00000 2.65371 A2 1.58673 0.00000 0.00000 0.00000 0.00000 1.58673 A3 2.41330 0.00000 0.00000 0.00000 0.00000 2.41330 A4 1.60253 0.00000 0.00000 0.00000 0.00000 1.60253 A5 0.54360 0.00000 0.00000 0.00000 0.00000 0.54360 A6 2.09092 0.00000 0.00000 0.00000 0.00000 2.09092 A7 2.36456 0.00000 0.00000 0.00000 0.00000 2.36456 A8 1.88499 0.00000 0.00000 0.00000 0.00000 1.88499 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.88498 0.00000 0.00000 0.00000 0.00000 1.88498 A11 2.04142 0.00000 0.00000 0.00000 0.00000 2.04141 A12 2.12338 0.00000 0.00000 0.00000 0.00000 2.12339 A13 2.13276 0.00000 0.00000 0.00000 0.00000 2.13276 A14 2.12894 0.00000 0.00000 0.00000 0.00000 2.12894 D1 2.86560 0.00000 0.00000 0.00000 0.00000 2.86560 D2 0.77245 0.00000 0.00000 0.00000 0.00000 0.77246 D3 -0.44016 0.00000 0.00000 0.00000 0.00000 -0.44016 D4 2.46424 0.00000 0.00000 0.00000 0.00000 2.46423 D5 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 D6 1.29147 0.00000 0.00000 0.00000 0.00000 1.29147 D7 1.32273 0.00000 0.00000 0.00000 0.00000 1.32273 D8 1.14163 0.00000 0.00000 0.00000 0.00000 1.14163 D9 -0.96648 0.00000 0.00000 0.00000 0.00000 -0.96648 D10 -1.56871 0.00000 0.00000 0.00000 0.00000 -1.56871 D11 1.32275 0.00000 0.00000 0.00000 0.00000 1.32275 D12 -2.92349 0.00000 0.00000 0.00000 0.00000 -2.92349 D13 0.28054 0.00000 0.00000 0.00000 0.00000 0.28054 Item Value Threshold Pt 28 Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in energy=-7.415396D-12 Optimization completed. -- Optimized point # 28 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.46 -DE/DX = 0.0156 ! ! B2 1.0742 -DE/DX = 0.0004 ! ! B3 1.0829 -DE/DX = -0.0002 ! ! B4 1.0829 -DE/DX = -0.0004 ! ! B5 1.0704 -DE/DX = -0.0004 ! ! B6 1.3206 -DE/DX = -0.0197 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.2257 -DE/DX = -0.0006 ! ! B9 1.6345 -DE/DX = 0.0178 ! ! B10 1.0829 -DE/DX = -0.0002 ! ! B11 1.4949 -DE/DX = 0.0106 ! ! B12 1.0757 -DE/DX = 0.0001 ! ! B13 1.3206 -DE/DX = -0.0025 ! ! B14 1.0742 -DE/DX = 0.0004 ! ! B15 1.0704 -DE/DX = -0.0004 ! ! A1 152.0466 -DE/DX = 0.0002 ! ! A2 90.9131 -DE/DX = -0.0002 ! ! A3 138.272 -DE/DX = 0.0009 ! ! A4 91.8184 -DE/DX = 0.0008 ! ! A5 31.146 -DE/DX = -0.0299 ! ! A6 119.8008 -DE/DX = 0.0008 ! ! A7 135.4791 -DE/DX = 0.0004 ! ! A8 108.0021 -DE/DX = 0.1293 ! ! A9 107.6489 -DE/DX = -0.0011 ! ! A10 108.0017 -DE/DX = 0.1286 ! ! A11 116.9644 -DE/DX = -0.0004 ! ! A12 121.661 -DE/DX = 0.037 ! ! A13 122.198 -DE/DX = -0.0015 ! ! A14 121.9791 -DE/DX = 0.0006 ! ! D1 164.1865 -DE/DX = -0.0031 ! ! D2 44.2585 -DE/DX = -0.0003 ! ! D3 -25.2192 -DE/DX = 0.0011 ! ! D4 141.1903 -DE/DX = 0.0031 ! ! D5 165.2702 -DE/DX = 0.0012 ! ! D6 73.9955 -DE/DX = 0.0005 ! ! D7 75.787 -DE/DX = 0.0535 ! ! D8 65.4105 -DE/DX = -0.0004 ! ! D9 -55.3751 -DE/DX = -0.019 ! ! D10 -89.8806 -DE/DX = -0.0014 ! ! D11 75.7879 -DE/DX = 0.0558 ! ! D12 -167.5036 -DE/DX = -0.006 ! ! D13 16.074 -DE/DX = 0.001 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.15286 NET REACTION COORDINATE UP TO THIS POINT = 2.79504 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.461940( 1) 3 3 H 2 1.074205( 2) 1 152.071( 16) 4 4 H 1 1.082965( 3) 2 90.798( 17) 3 163.934( 30) 0 5 5 H 1 1.083018( 4) 2 138.012( 18) 3 44.469( 31) 0 6 6 H 2 1.070382( 5) 1 91.763( 19) 4 -25.654( 32) 0 7 7 C 2 1.320133( 6) 1 31.118( 20) 4 141.314( 33) 0 8 8 H 7 1.075734( 7) 2 119.820( 21) 1 165.707( 34) 0 9 9 H 1 2.219613( 8) 7 135.689( 22) 2 74.378( 35) 0 10 10 C 1 1.626247( 9) 7 108.140( 23) 2 76.139( 36) 0 11 11 H 10 1.082960( 10) 1 107.774( 24) 7 65.338( 37) 0 12 12 C 10 1.496351( 11) 1 108.139( 25) 7 -55.456( 38) 0 13 13 H 12 1.075737( 12) 10 116.949( 26) 1 -89.958( 39) 0 14 14 C 12 1.320133( 13) 10 121.753( 27) 1 76.140( 40) 0 15 15 H 14 1.074205( 14) 12 122.207( 28) 10 -167.709( 41) 0 16 16 H 14 1.070384( 15) 12 121.978( 29) 10 15.408( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.461940 3 1 0 0.503128 0.000000 3.411034 4 1 0 -1.040566 -0.299677 -0.015092 5 1 0 0.517029 -0.507539 -0.804993 6 1 0 -1.054929 0.178208 2.494871 7 6 0 0.629766 -0.262407 1.331768 8 1 0 1.688286 -0.453851 1.341210 9 1 0 -0.437156 1.799822 -1.223200 10 6 0 0.059848 1.600524 -0.281815 11 1 0 1.101664 1.880999 -0.375382 12 6 0 -0.598346 2.300464 0.865326 13 1 0 -1.656058 2.479437 0.785179 14 6 0 0.005169 2.443216 2.030720 15 1 0 -0.518858 2.766116 2.911087 16 1 0 1.058405 2.291174 2.146047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.461940 0.000000 3 H 3.447940 1.074205 0.000000 4 H 1.082965 2.703382 3.769766 0.000000 5 H 1.083018 3.346306 4.246489 1.758764 0.000000 6 H 2.714593 1.070382 1.816219 2.555092 3.718925 7 C 1.496352 1.320133 2.099580 2.146028 2.153729 8 H 2.203437 2.076615 2.427911 3.051223 2.445590 9 H 2.219613 4.124406 5.059607 2.496302 2.531656 10 C 1.626247 3.177019 4.049111 2.211971 2.219608 11 H 2.211953 3.578019 4.270052 3.078037 2.496293 12 C 2.529613 2.863447 3.603610 2.780545 3.452376 13 H 3.083284 3.420770 4.207708 2.956813 4.021564 14 C 3.176972 2.480984 2.850006 3.578040 4.124345 15 H 4.049079 2.849973 2.990954 4.270104 5.059558 16 H 3.312886 2.543519 2.675444 3.973501 4.102989 6 7 8 9 10 6 H 0.000000 7 C 2.094074 0.000000 8 H 3.042312 1.075734 0.000000 9 H 4.103088 3.452387 4.021536 0.000000 10 C 3.312959 2.529618 3.083258 1.083024 0.000000 11 H 3.973505 2.780511 2.956745 1.758794 1.082960 12 C 2.714379 2.879953 3.611288 2.153733 1.496351 13 H 2.929174 3.611296 4.483078 2.445646 2.203474 14 C 2.543522 2.863398 3.420717 3.346282 2.461897 15 H 2.675421 3.603545 4.207635 4.246496 3.447916 16 H 3.008734 2.714324 2.929109 3.718865 2.714521 11 12 13 14 15 11 H 0.000000 12 C 2.146005 0.000000 13 H 3.051239 1.075737 0.000000 14 C 2.703278 1.320133 2.076622 0.000000 15 H 3.769668 2.099592 2.427939 1.074205 0.000000 16 H 2.554940 2.094076 3.042320 1.070384 1.816209 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.0713 C2-C1-H4= 90.7985 C2-C1-H5=138.0122 H4-C1-H5=108.5824 C1-C2-H6= 91.763 H3-C2-H6=115.7489 C1-C2-C7= 31.118 H3-C2-C7=122.2056 H6-C2-C7=121.978 C2-C7-H8=119.8199 C2-C1-H9=123.4416 H4-C1-H9= 91.5737 H5-C1-H9= 93.693 C2-C1-C10= 99.9792 H4-C1-C10=107.7755 H5-C1-C10=108.3516 H9-C1-C10= 27.5885 C1-C10-H11=107.7743 C1-C10-C12=108.1393 H11-C10-C12=111.6074 C10-C12-H13=116.9493 C10-C12-C14=121.7529 H13-C12-C14=119.8204 C12-C14-H15=122.2068 C12-C14-H16=121.9779 H15-C14-H16=115.7477 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782196 1.227557 0.221560 2 6 0 -1.204726 -1.196700 0.296366 3 1 0 -1.486792 -2.125576 -0.163573 4 1 0 -0.819694 1.282773 1.302466 5 1 0 -1.251849 2.114350 -0.185813 6 1 0 -0.790081 -1.272051 1.280291 7 6 0 -1.410865 -0.031066 -0.288062 8 1 0 -1.846291 0.004905 -1.271075 9 1 0 1.252387 2.114054 0.185784 10 6 0 0.782514 1.227361 -0.221567 11 1 0 0.820002 1.282495 -1.302473 12 6 0 1.410869 -0.031402 0.288090 13 1 0 1.846313 0.004429 1.271103 14 6 0 1.204411 -1.196962 -0.296373 15 1 0 1.486223 -2.125940 0.163514 16 1 0 0.789743 -1.272170 -1.280302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5687578 3.8945505 2.4104334 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9923368774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.663588046 A.U. after 10 cycles Convg = 0.3530D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.01D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000677388 0.009978310 -0.001117176 2 6 0.001444670 -0.023836359 0.004038174 3 1 0.000090294 -0.003565579 0.000333028 4 1 0.000007929 0.000531555 0.000114653 5 1 -0.000231382 0.000496777 -0.000017112 6 1 0.000317934 -0.000684599 0.000419639 7 6 0.001199970 -0.000502649 -0.000212252 8 1 -0.000029038 -0.000723979 -0.000304604 9 1 0.000235465 -0.000472460 0.000161674 10 6 0.000651002 -0.009758390 0.002379548 11 1 -0.000010955 -0.000457600 0.000284307 12 6 -0.001187969 0.000394950 -0.000393367 13 1 0.000041682 0.000574092 -0.000535750 14 6 -0.001439949 0.023776149 -0.004392103 15 1 -0.000085868 0.003463755 -0.000910005 16 1 -0.000326398 0.000786027 0.000151346 ------------------------------------------------------------------- Cartesian Forces: Max 0.023836359 RMS 0.005417693 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.015142( 1) 3 H 2 0.000337( 2) 1 0.000155( 16) 4 H 1 -0.000156( 3) 2 -0.000230( 17) 3 -0.003127( 30) 0 5 H 1 -0.000331( 4) 2 0.000804( 18) 3 -0.000263( 31) 0 6 H 2 -0.000414( 5) 1 0.000875( 19) 4 0.001258( 32) 0 7 C 2 -0.019023( 6) 1 -0.029257( 20) 4 0.002910( 33) 0 8 H 7 0.000098( 7) 2 0.000802( 21) 1 0.001187( 34) 0 9 H 1 -0.000519( 8) 7 0.000272( 22) 2 0.000522( 35) 0 10 C 1 0.018987( 9) 7 0.126347( 23) 2 0.051864( 36) 0 11 H 10 -0.000154( 10) 1 -0.000974( 24) 7 -0.000391( 37) 0 12 C 10 0.010221( 11) 1 0.125680( 25) 7 -0.019234( 38) 0 13 H 12 0.000094( 12) 10 -0.000464( 26) 1 -0.001353( 39) 0 14 C 12 -0.002363( 13) 10 0.036095( 27) 1 0.054235( 40) 0 15 H 14 0.000337( 14) 12 -0.001554( 28) 10 -0.005983( 41) 0 16 H 14 -0.000417( 15) 12 0.000691( 29) 10 0.001160( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.126346972 RMS 0.031262603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 29 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.29452 B2 0.00100 0.39539 B3 0.00142 -0.00006 0.37350 B4 0.00685 0.00025 0.00393 0.37400 B5 -0.00174 0.00328 0.00060 -0.00014 0.40450 B6 -0.17994 0.00333 0.00457 -0.00720 0.00828 B7 0.00006 0.00125 -0.00029 0.00114 -0.00016 B8 0.00061 0.00007 0.00044 0.00064 0.00010 B9 0.03734 0.00042 0.00482 0.00399 -0.00367 B10 -0.00035 0.00002 -0.00082 0.00082 -0.00002 B11 -0.01151 0.00005 -0.00014 -0.00066 0.00126 B12 -0.00017 -0.00007 0.00041 0.00005 0.00011 B13 0.00738 -0.00025 0.00051 -0.00015 0.00163 B14 0.00012 0.00024 0.00002 0.00001 0.00041 B15 0.00133 0.00041 -0.00002 -0.00002 -0.00018 A1 0.01094 0.00016 0.00111 0.00114 -0.02120 A2 0.01054 -0.00085 -0.00319 -0.01712 0.00218 A3 0.08145 0.00231 -0.00862 0.00117 -0.00014 A4 0.00140 -0.02289 0.00134 -0.00059 -0.00226 A5 0.43986 -0.03464 0.02843 -0.00876 0.03490 A6 -0.00619 -0.00185 -0.00403 0.00117 0.00536 A7 -0.00616 -0.00023 0.00302 0.00225 -0.00057 A8 0.07938 0.00036 -0.01107 -0.01125 -0.00805 A9 -0.00350 0.00015 0.00347 -0.00055 -0.00020 A10 0.03712 0.00154 -0.00359 0.00460 -0.01321 A11 0.00038 0.00018 0.00096 -0.00018 0.00007 A12 -0.00548 0.00074 -0.00039 0.00022 0.00145 A13 0.00000 -0.00023 0.00007 0.00001 -0.00013 A14 0.00029 -0.00031 -0.00022 0.00006 -0.00005 D1 -0.00100 0.00096 0.01254 0.00436 -0.00286 D2 -0.00017 -0.00020 -0.01332 -0.00444 0.00043 D3 0.01487 0.00194 -0.00222 -0.00038 -0.01160 D4 -0.00911 -0.00301 -0.00499 0.00939 0.01558 D5 -0.00217 -0.00073 0.00013 0.00028 0.00095 D6 -0.00062 -0.00006 -0.00061 -0.00024 -0.00013 D7 0.06091 0.00179 0.01160 -0.01275 -0.01938 D8 -0.00133 -0.00003 0.00066 0.00009 -0.00012 D9 0.00319 0.00051 -0.00168 0.00063 -0.00732 D10 0.00099 0.00013 -0.00053 0.00020 -0.00073 D11 -0.00225 0.00020 -0.00128 -0.00053 -0.00360 D12 -0.00051 -0.00020 0.00002 0.00025 -0.00057 D13 0.00146 0.00021 0.00014 0.00013 0.00003 B6 B7 B8 B9 B10 B6 0.83294 B7 0.01259 0.38897 B8 0.00008 0.00033 0.21953 B9 -0.03876 0.00016 -0.10631 0.32031 B10 0.00101 0.00041 -0.00049 0.00815 0.37351 B11 0.01584 -0.00027 -0.00612 0.04690 0.00504 B12 -0.00005 -0.00006 0.00085 0.00017 -0.00029 B13 -0.00993 -0.00006 -0.00021 -0.00654 0.00150 B14 -0.00042 -0.00007 -0.00040 0.00122 -0.00006 B15 0.00057 0.00011 0.00010 -0.00375 0.00060 A1 0.02566 -0.00203 -0.00003 -0.00005 0.00006 A2 0.02424 0.00457 0.00015 -0.00676 0.00003 A3 -0.09358 -0.00113 0.00158 -0.02598 0.00003 A4 0.03816 0.00521 0.00016 0.00757 -0.00020 A5 -0.14561 0.04978 -0.00024 0.01199 0.00137 A6 0.01352 0.00466 -0.00027 -0.00033 -0.00080 A7 0.00075 -0.00108 0.65452 -0.20475 0.02324 A8 -0.07662 0.00208 -0.63924 0.42702 -0.02917 A9 0.00253 0.00091 0.00346 0.03015 -0.00464 A10 -0.03654 -0.00044 0.00538 0.26642 -0.00928 A11 0.00005 0.00004 0.00051 -0.00099 0.00395 A12 0.00833 0.00047 -0.00326 0.05970 -0.00414 A13 -0.00056 0.00027 0.00001 0.00110 0.00068 A14 -0.00119 0.00027 0.00004 0.00451 0.00164 D1 0.00105 0.00014 0.00202 -0.02100 0.00039 D2 0.00427 -0.00055 -0.00154 0.02133 -0.00037 D3 -0.02161 -0.00154 0.00096 0.01868 0.00020 D4 0.03079 0.00292 0.00052 -0.04307 -0.00413 D5 0.00244 0.00392 -0.00040 -0.00090 0.00070 D6 0.00087 0.00048 -0.03763 0.01807 -0.02884 D7 -0.05925 -0.00068 0.03655 0.08422 0.03069 D8 0.00038 0.00004 0.00730 -0.02119 -0.00393 D9 0.00714 0.00045 -0.01177 -0.00853 -0.01518 D10 -0.00164 0.00007 0.00049 0.00045 0.00072 D11 0.00467 0.00068 -0.00007 0.09449 -0.00076 D12 0.00433 0.00005 0.00034 0.00089 -0.00159 D13 -0.00431 0.00055 0.00029 0.01698 -0.00171 B11 B12 B13 B14 B15 B11 0.32555 B12 0.00470 0.38896 B13 0.02288 0.00738 0.71598 B14 -0.00052 0.00125 0.00578 0.39539 B15 0.00017 -0.00016 0.00485 0.00329 0.40449 A1 -0.00003 0.00025 -0.00144 -0.00017 0.00003 A2 -0.00010 -0.00013 -0.00131 -0.00006 -0.00008 A3 -0.00220 -0.00032 -0.00143 -0.00015 -0.00030 A4 0.00063 0.00036 -0.00161 -0.00028 -0.00005 A5 -0.01331 -0.00112 0.00689 -0.00069 0.00076 A6 -0.00007 -0.00005 -0.00071 -0.00021 0.00013 A7 0.05604 0.00300 0.00735 0.00344 -0.00120 A8 -0.03314 -0.00433 -0.00006 -0.00202 -0.01213 A9 -0.02735 -0.00235 0.00406 0.00026 -0.00151 A10 0.01068 -0.00090 -0.00594 -0.00084 -0.00966 A11 0.03519 -0.00347 -0.04225 0.00160 -0.00495 A12 0.06728 -0.02468 0.01228 0.00802 -0.01512 A13 0.00602 -0.00218 0.03952 0.00054 -0.02183 A14 -0.00134 0.00538 0.04106 -0.02294 -0.00065 D1 -0.00121 -0.00051 0.00055 -0.00020 -0.00044 D2 0.00117 0.00057 0.00126 0.00007 0.00012 D3 0.00199 0.00060 -0.00403 0.00029 0.00004 D4 0.00441 -0.00099 0.00194 -0.00023 0.00063 D5 -0.00075 -0.00006 0.00082 -0.00008 0.00071 D6 0.04830 -0.00214 0.01176 0.00211 0.00048 D7 -0.05995 0.00282 -0.00631 -0.00180 -0.00526 D8 0.03471 0.00400 -0.00166 -0.00077 0.00184 D9 0.00141 -0.00512 0.01829 0.00280 -0.00889 D10 0.00651 -0.00489 -0.00619 0.00112 -0.00207 D11 0.02885 0.00418 0.02004 0.00010 -0.01647 D12 -0.00244 -0.00031 -0.00087 0.00130 -0.00007 D13 0.01025 -0.00069 -0.00172 -0.00104 -0.01002 A1 A2 A3 A4 A5 A1 0.26564 A2 0.00119 0.27071 A3 0.00632 0.04535 0.27270 A4 0.11808 0.00102 -0.00075 0.27527 A5 -0.16809 0.18366 -0.07394 0.14140 2.50545 A6 -0.00403 -0.01992 0.00687 0.01818 -0.26783 A7 -0.00023 0.00032 -0.00757 -0.00022 -0.00930 A8 0.00441 0.02142 0.06772 0.02169 -0.02878 A9 0.00028 -0.00611 0.00618 -0.00035 -0.01206 A10 0.00356 0.00872 -0.02099 0.02597 -0.12182 A11 0.00014 -0.00080 0.00044 0.00030 -0.00308 A12 0.00114 -0.00096 -0.00246 0.00009 -0.01982 A13 0.00060 -0.00001 -0.00042 -0.00015 -0.00171 A14 -0.00059 -0.00005 0.00001 -0.00085 0.00009 D1 0.00525 -0.07604 -0.00432 0.00881 -0.02713 D2 0.00120 0.07462 0.00261 0.00090 0.00636 D3 -0.00392 -0.00194 -0.00229 -0.00895 -0.00851 D4 -0.00113 0.08732 -0.03149 -0.00089 0.13226 D5 -0.00760 0.00014 0.00125 0.00189 0.02828 D6 -0.00004 -0.00191 0.00221 -0.00003 0.00365 D7 0.00002 -0.01200 0.08213 0.02632 -0.11231 D8 -0.00003 0.00209 0.00011 -0.00021 -0.00060 D9 -0.00369 0.00468 -0.00426 0.00586 0.00191 D10 -0.00042 0.00017 -0.00078 0.00005 -0.00153 D11 0.00058 0.00038 -0.00105 0.00713 -0.03337 D12 0.00017 0.00028 -0.00133 0.00159 0.00408 D13 0.00000 -0.00060 -0.00139 -0.00020 0.00395 A6 A7 A8 A9 A10 A6 0.29586 A7 0.00178 3.77788 A8 -0.00291 -3.82084 4.97640 A9 -0.00145 -0.06660 0.04725 0.26181 A10 -0.00164 -0.10091 0.79623 0.04385 1.09559 A11 0.00020 -0.00925 0.00779 -0.01274 -0.01007 A12 -0.00214 0.05252 0.08497 0.00724 0.10082 A13 0.00009 0.00706 -0.00570 0.00029 0.00112 A14 -0.00036 -0.00334 0.01737 0.00024 0.01057 D1 0.00101 -0.00809 0.05856 0.00422 -0.01725 D2 0.00009 0.00678 -0.05814 -0.00443 0.01346 D3 0.00091 -0.00330 0.08334 0.00110 0.08698 D4 -0.01241 -0.00065 -0.04022 -0.03350 -0.05891 D5 -0.01432 0.00043 -0.01298 0.00064 -0.00656 D6 -0.00177 -0.10688 0.12207 0.09460 -0.10823 D7 -0.00091 0.10641 0.22707 -0.06698 0.40435 D8 0.00045 -0.12748 0.14042 -0.01062 -0.06552 D9 0.00094 0.16463 -0.24446 0.07202 -0.08340 D10 -0.00003 -0.00542 0.01190 -0.00619 0.01055 D11 -0.00062 -0.01161 0.33109 -0.00304 0.32769 D12 0.00040 -0.00418 -0.00417 0.00251 0.00152 D13 0.00031 -0.00372 0.07811 0.00358 0.07305 A11 A12 A13 A14 D1 A11 0.29434 A12 0.14907 0.41801 A13 0.00349 0.02748 0.27101 A14 -0.01861 -0.01364 0.11970 0.27548 D1 -0.00124 -0.00116 -0.00001 0.00087 0.14146 D2 0.00098 0.00002 0.00029 -0.00004 -0.11134 D3 -0.00022 -0.00054 0.00007 0.00000 -0.00982 D4 0.00000 0.00250 -0.00022 -0.00035 -0.07439 D5 0.00019 -0.00207 0.00035 -0.00008 0.01710 D6 -0.00696 0.03742 0.00687 0.00084 -0.00003 D7 0.00616 -0.01608 -0.00761 0.00070 0.07432 D8 0.01650 -0.00078 0.00048 0.00128 0.00144 D9 -0.02429 0.03741 0.00193 0.00039 0.00192 D10 0.02025 0.02351 -0.00012 0.00080 -0.00028 D11 -0.01551 0.09264 -0.00017 0.01323 0.00051 D12 0.00556 -0.00894 -0.00816 -0.00416 -0.00060 D13 0.00792 0.02532 0.00670 0.00706 -0.00103 D2 D3 D4 D5 D6 D2 0.11100 D3 0.00026 0.15667 D4 0.05270 -0.15069 0.42957 D5 -0.00072 0.04676 -0.06719 0.09451 D6 0.00004 0.00014 0.00006 0.00069 0.55214 D7 -0.07491 0.09046 -0.31044 -0.00525 -0.55639 D8 -0.00133 -0.00047 -0.00063 -0.00020 0.17005 D9 0.00040 0.03266 -0.03743 -0.00110 0.18495 D10 0.00036 -0.00073 0.00132 -0.00098 -0.00176 D11 -0.00174 0.03818 -0.03641 -0.00355 0.00141 D12 0.00101 -0.00007 0.00104 -0.00031 -0.00566 D13 0.00110 -0.00071 0.00096 0.00055 -0.00161 D7 D8 D9 D10 D11 D7 1.05827 D8 -0.16786 0.24226 D9 -0.11865 -0.12557 0.30235 D10 0.00557 0.00280 -0.00288 0.10152 D11 0.16399 0.00657 0.05915 -0.09125 0.34579 D12 0.00176 -0.00220 0.00338 -0.03080 0.02834 D13 0.03272 -0.00082 0.02737 -0.04007 0.11754 D12 D13 D12 0.09422 D13 -0.01422 0.11239 ANGLE THETA= 129.63881 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 116 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.65239 -0.00002 0.00000 -0.00009 -0.00009 4.65230 B2 2.02995 -0.00003 0.00000 -0.00004 -0.00004 2.02992 B3 2.04651 0.00001 0.00000 -0.00001 -0.00001 2.04650 B4 2.04661 0.00000 0.00000 -0.00002 -0.00002 2.04659 B5 2.02273 0.00003 0.00000 0.00005 0.00005 2.02278 B6 2.49469 0.00002 0.00000 0.00005 0.00005 2.49474 B7 2.03284 -0.00001 0.00000 -0.00002 -0.00002 2.03282 B8 4.19446 0.00010 0.00000 0.00053 0.00053 4.19500 B9 3.07316 0.00050 0.00000 0.00078 0.00078 3.07394 B10 2.04650 0.00001 0.00000 0.00000 0.00000 2.04650 B11 2.82769 -0.00008 0.00000 -0.00017 -0.00017 2.82752 B12 2.03285 -0.00002 0.00000 -0.00003 -0.00003 2.03282 B13 2.49469 0.00003 0.00000 0.00005 0.00005 2.49474 B14 2.02995 -0.00002 0.00000 -0.00004 -0.00004 2.02991 B15 2.02273 0.00003 0.00000 0.00004 0.00004 2.02278 A1 2.65414 -0.00001 0.00000 -0.00001 -0.00001 2.65413 A2 1.58473 -0.00001 0.00000 0.00003 0.00003 1.58476 A3 2.40877 0.00000 0.00000 0.00010 0.00010 2.40887 A4 1.60157 0.00003 0.00000 0.00006 0.00006 1.60163 A5 0.54311 -0.00007 0.00000 -0.00003 -0.00003 0.54308 A6 2.09125 -0.00001 0.00000 -0.00002 -0.00002 2.09123 A7 2.36822 -0.00005 0.00000 -0.00015 -0.00015 2.36808 A8 1.88739 0.00011 0.00000 -0.00009 -0.00009 1.88730 A9 1.88102 -0.00003 0.00000 -0.00013 -0.00013 1.88089 A10 1.88739 0.00009 0.00000 -0.00009 -0.00009 1.88729 A11 2.04115 -0.00001 0.00000 0.00000 0.00000 2.04115 A12 2.12499 0.00004 0.00000 0.00002 0.00002 2.12501 A13 2.13291 -0.00002 0.00000 -0.00004 -0.00004 2.13287 A14 2.12892 0.00000 0.00000 -0.00001 -0.00001 2.12891 D1 2.86119 -0.00009 0.00000 -0.00042 -0.00042 2.86076 D2 0.77614 -0.00010 0.00000 -0.00075 -0.00075 0.77539 D3 -0.44776 0.00009 0.00000 0.00029 0.00029 -0.44747 D4 2.46639 0.00005 0.00000 0.00023 0.00023 2.46662 D5 2.89214 0.00002 0.00000 0.00010 0.00010 2.89223 D6 1.29814 0.00004 0.00000 0.00010 0.00010 1.29824 D7 1.32888 0.00005 0.00000 0.00006 0.00006 1.32894 D8 1.14036 -0.00002 0.00000 -0.00004 -0.00004 1.14032 D9 -0.96789 -0.00007 0.00000 -0.00005 -0.00005 -0.96794 D10 -1.57006 -0.00001 0.00000 -0.00003 -0.00003 -1.57009 D11 1.32890 0.00007 0.00000 0.00006 0.00006 1.32896 D12 -2.92707 -0.00014 0.00000 -0.00034 -0.00034 -2.92741 D13 0.26893 0.00005 0.00000 0.00007 0.00007 0.26900 Item Value Threshold Pt 29 Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.000777 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in energy=-6.823251D-08 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.461893( 1) 3 3 H 2 1.074185( 2) 1 152.071( 16) 4 4 H 1 1.082960( 3) 2 90.800( 17) 3 163.910( 30) 0 5 5 H 1 1.083009( 4) 2 138.018( 18) 3 44.426( 31) 0 6 6 H 2 1.070407( 5) 1 91.767( 19) 4 -25.638( 32) 0 7 7 C 2 1.320161( 6) 1 31.116( 20) 4 141.327( 33) 0 8 8 H 7 1.075723( 7) 2 119.819( 21) 1 165.713( 34) 0 9 9 H 1 2.219896( 8) 7 135.681( 22) 2 74.384( 35) 0 10 10 C 1 1.626658( 9) 7 108.134( 23) 2 76.143( 36) 0 11 11 H 10 1.082959( 10) 1 107.767( 24) 7 65.335( 37) 0 12 12 C 10 1.496259( 11) 1 108.134( 25) 7 -55.459( 38) 0 13 13 H 12 1.075722( 12) 10 116.949( 26) 1 -89.959( 39) 0 14 14 C 12 1.320161( 13) 10 121.754( 27) 1 76.144( 40) 0 15 15 H 14 1.074184( 14) 12 122.205( 28) 10 -167.728( 41) 0 16 16 H 14 1.070407( 15) 12 121.978( 29) 10 15.413( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.461893 3 1 0 0.503129 0.000000 3.410964 4 1 0 -1.040434 -0.300116 -0.015123 5 1 0 0.517347 -0.507092 -0.805058 6 1 0 -1.055078 0.177464 2.494895 7 6 0 0.629916 -0.261988 1.331675 8 1 0 1.688533 -0.452830 1.341114 9 1 0 -0.438124 1.799950 -1.223179 10 6 0 0.058967 1.600980 -0.281786 11 1 0 1.100665 1.881916 -0.375286 12 6 0 -0.599646 2.300311 0.865365 13 1 0 -1.657445 2.478674 0.785195 14 6 0 0.003767 2.443336 2.030810 15 1 0 -0.520449 2.766087 2.911094 16 1 0 1.057135 2.292035 2.146120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.461893 0.000000 3 H 3.447871 1.074185 0.000000 4 H 1.082960 2.703365 3.769712 0.000000 5 H 1.083009 3.346306 4.246432 1.758840 0.000000 6 H 2.714624 1.070407 1.816228 2.555091 3.718982 7 C 1.496259 1.320161 2.099561 2.146017 2.153689 8 H 2.203358 2.076619 2.427862 3.051223 2.445542 9 H 2.219896 4.124504 5.059749 2.496488 2.531836 10 C 1.626658 3.177167 4.049298 2.212229 2.219885 11 H 2.212218 3.578080 4.270169 3.078195 2.496461 12 C 2.529795 2.863548 3.603833 2.780607 3.452463 13 H 3.083420 3.420857 4.207917 2.956837 4.021620 14 C 3.177120 2.481076 2.850276 3.578090 4.124431 15 H 4.049268 2.850243 2.991458 4.270214 5.059694 16 H 3.313125 2.543752 2.675851 3.973666 4.103162 6 7 8 9 10 6 H 0.000000 7 C 2.094135 0.000000 8 H 3.042348 1.075723 0.000000 9 H 4.103312 3.452474 4.021602 0.000000 10 C 3.313224 2.529800 3.083411 1.083010 0.000000 11 H 3.973704 2.780583 2.956798 1.758839 1.082959 12 C 2.714639 2.880043 3.611355 2.153710 1.496259 13 H 2.929418 3.611356 4.483116 2.445604 2.203376 14 C 2.543758 2.863500 3.420802 3.346290 2.461851 15 H 2.675822 3.603768 4.207834 4.246459 3.447852 16 H 3.009070 2.714567 2.929332 3.718888 2.714521 11 12 13 14 15 11 H 0.000000 12 C 2.146003 0.000000 13 H 3.051230 1.075722 0.000000 14 C 2.703271 1.320161 2.076639 0.000000 15 H 3.769624 2.099578 2.427923 1.074184 0.000000 16 H 2.554914 2.094117 3.042350 1.070407 1.816228 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.0707 C2-C1-H4= 90.8001 C2-C1-H5=138.0178 H4-C1-H5=108.5903 C1-C2-H6= 91.7668 H3-C2-H6=115.7493 C1-C2-C7= 31.1161 H3-C2-C7=122.2027 H6-C2-C7=121.9794 C2-C7-H8=119.8187 C2-C1-H9=123.4361 H4-C1-H9= 91.5697 H5-C1-H9= 93.6887 C2-C1-C10= 99.9757 H4-C1-C10=107.7677 H5-C1-C10=108.3455 H9-C1-C10= 27.5852 C1-C10-H11=107.7669 C1-C10-C12=108.134 H11-C10-C12=111.6138 C10-C12-H13=116.949 C10-C12-C14=121.7539 H13-C12-C14=119.8208 C12-C14-H15=122.2045 C12-C14-H16=121.9775 H15-C14-H16=115.7493 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782381 1.227544 0.221591 2 6 0 -1.204806 -1.196687 0.296315 3 1 0 -1.487082 -2.125491 -0.163594 4 1 0 -0.819769 1.282735 1.302497 5 1 0 -1.251901 2.114365 -0.185848 6 1 0 -0.790342 -1.272091 1.280340 7 6 0 -1.410900 -0.031011 -0.288108 8 1 0 -1.846279 0.004968 -1.271130 9 1 0 1.252510 2.114040 0.185788 10 6 0 0.782741 1.227322 -0.221592 11 1 0 0.820129 1.282442 -1.302501 12 6 0 1.410905 -0.031398 0.288139 13 1 0 1.846294 0.004451 1.271159 14 6 0 1.204450 -1.196989 -0.296325 15 1 0 1.486437 -2.125912 0.163520 16 1 0 0.789959 -1.272197 -1.280354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5687872 3.8940257 2.4102636 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9859962891 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.663588732 A.U. after 7 cycles Convg = 0.5413D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.84D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000682707 0.010108510 -0.001159447 2 6 0.001448352 -0.023850822 0.004008782 3 1 0.000099273 -0.003548206 0.000345195 4 1 0.000011686 0.000527570 0.000111935 5 1 -0.000236645 0.000494523 -0.000019890 6 1 0.000338058 -0.000677358 0.000414269 7 6 0.001181629 -0.000498166 -0.000168203 8 1 -0.000020587 -0.000724562 -0.000304250 9 1 0.000233690 -0.000471357 0.000157363 10 6 0.000667301 -0.009893312 0.002384979 11 1 -0.000016207 -0.000456976 0.000284168 12 6 -0.001171014 0.000404941 -0.000355436 13 1 0.000030828 0.000576507 -0.000532529 14 6 -0.001444197 0.023779475 -0.004426226 15 1 -0.000094495 0.003451309 -0.000892544 16 1 -0.000344965 0.000777926 0.000151833 ------------------------------------------------------------------- Cartesian Forces: Max 0.023850822 RMS 0.005429192 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.015156( 1) 3 H 2 0.000351( 2) 1 0.000150( 16) 4 H 1 -0.000159( 3) 2 -0.000225( 17) 3 -0.003117( 30) 0 5 H 1 -0.000330( 4) 2 0.000811( 18) 3 -0.000257( 31) 0 6 H 2 -0.000433( 5) 1 0.000865( 19) 4 0.001237( 32) 0 7 C 2 -0.019051( 6) 1 -0.029199( 20) 4 0.002910( 33) 0 8 H 7 0.000106( 7) 2 0.000801( 21) 1 0.001185( 34) 0 9 H 1 -0.000515( 8) 7 0.000285( 22) 2 0.000522( 35) 0 10 C 1 0.018846( 9) 7 0.126237( 23) 2 0.051823( 36) 0 11 H 10 -0.000159( 10) 1 -0.000970( 24) 7 -0.000391( 37) 0 12 C 10 0.010238( 11) 1 0.125588( 25) 7 -0.019226( 38) 0 13 H 12 0.000105( 12) 10 -0.000456( 26) 1 -0.001351( 39) 0 14 C 12 -0.002388( 13) 10 0.036069( 27) 1 0.054190( 40) 0 15 H 14 0.000352( 14) 12 -0.001546( 28) 10 -0.005953( 41) 0 16 H 14 -0.000433( 15) 12 0.000692( 29) 10 0.001142( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.126237357 RMS 0.031236181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 29 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.29461 B2 0.00100 0.39544 B3 0.00142 -0.00006 0.37352 B4 0.00686 0.00025 0.00392 0.37402 B5 -0.00174 0.00328 0.00060 -0.00013 0.40444 B6 -0.17998 0.00333 0.00457 -0.00720 0.00828 B7 0.00006 0.00125 -0.00029 0.00114 -0.00016 B8 0.00061 0.00007 0.00044 0.00064 0.00010 B9 0.03732 0.00042 0.00482 0.00399 -0.00367 B10 -0.00035 0.00002 -0.00082 0.00082 -0.00002 B11 -0.01154 0.00005 -0.00014 -0.00066 0.00126 B12 -0.00017 -0.00007 0.00041 0.00005 0.00011 B13 0.00739 -0.00025 0.00051 -0.00015 0.00163 B14 0.00012 0.00024 0.00002 0.00001 0.00041 B15 0.00133 0.00041 -0.00002 -0.00002 -0.00018 A1 0.01094 0.00017 0.00111 0.00114 -0.02120 A2 0.01054 -0.00085 -0.00319 -0.01712 0.00218 A3 0.08145 0.00231 -0.00863 0.00118 -0.00014 A4 0.00139 -0.02289 0.00134 -0.00059 -0.00226 A5 0.44009 -0.03464 0.02844 -0.00877 0.03490 A6 -0.00619 -0.00185 -0.00403 0.00117 0.00536 A7 -0.00615 -0.00023 0.00302 0.00225 -0.00057 A8 0.07927 0.00036 -0.01106 -0.01124 -0.00804 A9 -0.00351 0.00015 0.00346 -0.00055 -0.00020 A10 0.03700 0.00155 -0.00359 0.00459 -0.01320 A11 0.00038 0.00018 0.00096 -0.00018 0.00007 A12 -0.00551 0.00074 -0.00039 0.00022 0.00145 A13 0.00000 -0.00023 0.00007 0.00001 -0.00013 A14 0.00029 -0.00031 -0.00022 0.00006 -0.00005 D1 -0.00100 0.00096 0.01253 0.00436 -0.00286 D2 -0.00017 -0.00020 -0.01332 -0.00444 0.00043 D3 0.01486 0.00193 -0.00222 -0.00038 -0.01160 D4 -0.00910 -0.00300 -0.00497 0.00938 0.01558 D5 -0.00217 -0.00073 0.00013 0.00028 0.00095 D6 -0.00062 -0.00006 -0.00061 -0.00024 -0.00013 D7 0.06085 0.00179 0.01158 -0.01274 -0.01937 D8 -0.00133 -0.00003 0.00066 0.00009 -0.00012 D9 0.00319 0.00051 -0.00168 0.00063 -0.00731 D10 0.00099 0.00013 -0.00053 0.00020 -0.00073 D11 -0.00230 0.00020 -0.00128 -0.00053 -0.00360 D12 -0.00051 -0.00020 0.00002 0.00024 -0.00057 D13 0.00146 0.00021 0.00014 0.00013 0.00003 B6 B7 B8 B9 B10 B6 0.83283 B7 0.01259 0.38899 B8 0.00008 0.00033 0.21949 B9 -0.03875 0.00016 -0.10628 0.31992 B10 0.00101 0.00041 -0.00049 0.00815 0.37352 B11 0.01587 -0.00027 -0.00613 0.04689 0.00504 B12 -0.00005 -0.00006 0.00085 0.00017 -0.00029 B13 -0.00994 -0.00006 -0.00021 -0.00655 0.00150 B14 -0.00042 -0.00007 -0.00040 0.00122 -0.00006 B15 0.00057 0.00011 0.00010 -0.00375 0.00060 A1 0.02566 -0.00203 -0.00003 -0.00005 0.00006 A2 0.02424 0.00457 0.00015 -0.00676 0.00003 A3 -0.09358 -0.00113 0.00157 -0.02597 0.00003 A4 0.03816 0.00521 0.00016 0.00756 -0.00020 A5 -0.14575 0.04979 -0.00025 0.01202 0.00137 A6 0.01352 0.00466 -0.00027 -0.00033 -0.00079 A7 0.00074 -0.00108 0.65472 -0.20481 0.02324 A8 -0.07649 0.00208 -0.63945 0.42697 -0.02916 A9 0.00254 0.00091 0.00346 0.03014 -0.00465 A10 -0.03640 -0.00044 0.00538 0.26629 -0.00928 A11 0.00005 0.00004 0.00051 -0.00099 0.00395 A12 0.00835 0.00047 -0.00326 0.05966 -0.00414 A13 -0.00056 0.00027 0.00001 0.00110 0.00068 A14 -0.00119 0.00027 0.00004 0.00451 0.00164 D1 0.00105 0.00015 0.00202 -0.02099 0.00039 D2 0.00428 -0.00055 -0.00154 0.02132 -0.00037 D3 -0.02161 -0.00154 0.00096 0.01867 0.00020 D4 0.03078 0.00292 0.00052 -0.04306 -0.00412 D5 0.00245 0.00392 -0.00040 -0.00090 0.00070 D6 0.00087 0.00048 -0.03760 0.01806 -0.02884 D7 -0.05916 -0.00068 0.03653 0.08418 0.03069 D8 0.00038 0.00004 0.00730 -0.02119 -0.00393 D9 0.00716 0.00045 -0.01177 -0.00853 -0.01518 D10 -0.00164 0.00007 0.00049 0.00045 0.00072 D11 0.00473 0.00068 -0.00007 0.09443 -0.00076 D12 0.00433 0.00005 0.00034 0.00089 -0.00159 D13 -0.00431 0.00055 0.00029 0.01697 -0.00171 B11 B12 B13 B14 B15 B11 0.32567 B12 0.00470 0.38899 B13 0.02290 0.00738 0.71586 B14 -0.00052 0.00125 0.00578 0.39544 B15 0.00017 -0.00016 0.00485 0.00328 0.40444 A1 -0.00003 0.00025 -0.00144 -0.00017 0.00003 A2 -0.00010 -0.00013 -0.00131 -0.00006 -0.00008 A3 -0.00219 -0.00032 -0.00143 -0.00015 -0.00030 A4 0.00063 0.00036 -0.00161 -0.00028 -0.00005 A5 -0.01333 -0.00112 0.00690 -0.00069 0.00076 A6 -0.00007 -0.00005 -0.00071 -0.00021 0.00013 A7 0.05604 0.00300 0.00734 0.00344 -0.00120 A8 -0.03323 -0.00433 -0.00003 -0.00201 -0.01211 A9 -0.02736 -0.00235 0.00406 0.00026 -0.00151 A10 0.01060 -0.00090 -0.00590 -0.00084 -0.00965 A11 0.03519 -0.00347 -0.04225 0.00160 -0.00495 A12 0.06727 -0.02468 0.01229 0.00802 -0.01511 A13 0.00602 -0.00218 0.03952 0.00054 -0.02183 A14 -0.00134 0.00537 0.04105 -0.02294 -0.00064 D1 -0.00120 -0.00051 0.00054 -0.00020 -0.00044 D2 0.00117 0.00057 0.00126 0.00007 0.00012 D3 0.00199 0.00060 -0.00403 0.00029 0.00004 D4 0.00441 -0.00099 0.00194 -0.00023 0.00063 D5 -0.00075 -0.00006 0.00082 -0.00008 0.00071 D6 0.04831 -0.00214 0.01176 0.00211 0.00048 D7 -0.06000 0.00282 -0.00630 -0.00180 -0.00526 D8 0.03471 0.00400 -0.00166 -0.00077 0.00184 D9 0.00141 -0.00512 0.01829 0.00280 -0.00888 D10 0.00651 -0.00489 -0.00619 0.00111 -0.00207 D11 0.02881 0.00418 0.02006 0.00010 -0.01646 D12 -0.00245 -0.00031 -0.00087 0.00130 -0.00006 D13 0.01025 -0.00069 -0.00173 -0.00104 -0.01002 A1 A2 A3 A4 A5 A1 0.26568 A2 0.00119 0.27070 A3 0.00631 0.04538 0.27267 A4 0.11810 0.00102 -0.00075 0.27526 A5 -0.16812 0.18367 -0.07393 0.14140 2.50622 A6 -0.00402 -0.01992 0.00687 0.01818 -0.26787 A7 -0.00023 0.00032 -0.00758 -0.00022 -0.00928 A8 0.00440 0.02141 0.06769 0.02167 -0.02882 A9 0.00028 -0.00611 0.00618 -0.00035 -0.01206 A10 0.00355 0.00872 -0.02098 0.02594 -0.12179 A11 0.00014 -0.00080 0.00044 0.00030 -0.00308 A12 0.00113 -0.00096 -0.00246 0.00009 -0.01985 A13 0.00060 -0.00001 -0.00042 -0.00014 -0.00171 A14 -0.00059 -0.00005 0.00001 -0.00085 0.00009 D1 0.00525 -0.07602 -0.00436 0.00877 -0.02710 D2 0.00120 0.07460 0.00265 0.00090 0.00636 D3 -0.00391 -0.00193 -0.00229 -0.00893 -0.00849 D4 -0.00114 0.08729 -0.03147 -0.00086 0.13221 D5 -0.00758 0.00014 0.00125 0.00188 0.02827 D6 -0.00004 -0.00190 0.00221 -0.00003 0.00364 D7 0.00002 -0.01199 0.08209 0.02630 -0.11222 D8 -0.00003 0.00208 0.00011 -0.00021 -0.00060 D9 -0.00368 0.00468 -0.00426 0.00586 0.00196 D10 -0.00042 0.00017 -0.00078 0.00005 -0.00153 D11 0.00058 0.00038 -0.00104 0.00712 -0.03335 D12 0.00017 0.00028 -0.00133 0.00159 0.00408 D13 0.00000 -0.00060 -0.00139 -0.00020 0.00395 A6 A7 A8 A9 A10 A6 0.29587 A7 0.00177 3.77990 A8 -0.00291 -3.82285 4.97772 A9 -0.00145 -0.06659 0.04723 0.26173 A10 -0.00164 -0.10087 0.79559 0.04384 1.09489 A11 0.00020 -0.00925 0.00779 -0.01274 -0.01007 A12 -0.00214 0.05252 0.08478 0.00724 0.10069 A13 0.00009 0.00706 -0.00570 0.00029 0.00111 A14 -0.00036 -0.00334 0.01735 0.00024 0.01055 D1 0.00101 -0.00809 0.05856 0.00422 -0.01724 D2 0.00009 0.00679 -0.05814 -0.00443 0.01345 D3 0.00091 -0.00330 0.08331 0.00110 0.08694 D4 -0.01241 -0.00065 -0.04019 -0.03349 -0.05887 D5 -0.01432 0.00043 -0.01297 0.00064 -0.00655 D6 -0.00176 -0.10680 0.12196 0.09461 -0.10824 D7 -0.00091 0.10633 0.22688 -0.06699 0.40408 D8 0.00045 -0.12749 0.14043 -0.01062 -0.06550 D9 0.00094 0.16461 -0.24443 0.07201 -0.08338 D10 -0.00003 -0.00542 0.01190 -0.00619 0.01054 D11 -0.00062 -0.01161 0.33080 -0.00305 0.32742 D12 0.00040 -0.00418 -0.00416 0.00251 0.00153 D13 0.00031 -0.00372 0.07807 0.00358 0.07302 A11 A12 A13 A14 D1 A11 0.29436 A12 0.14907 0.41799 A13 0.00350 0.02748 0.27101 A14 -0.01861 -0.01364 0.11969 0.27547 D1 -0.00124 -0.00116 -0.00001 0.00087 0.14140 D2 0.00098 0.00002 0.00029 -0.00004 -0.11129 D3 -0.00022 -0.00054 0.00007 0.00000 -0.00982 D4 -0.00001 0.00250 -0.00022 -0.00035 -0.07437 D5 0.00019 -0.00207 0.00035 -0.00008 0.01710 D6 -0.00696 0.03743 0.00688 0.00084 -0.00003 D7 0.00617 -0.01617 -0.00761 0.00069 0.07430 D8 0.01650 -0.00078 0.00048 0.00128 0.00144 D9 -0.02429 0.03736 0.00193 0.00038 0.00192 D10 0.02025 0.02351 -0.00013 0.00081 -0.00028 D11 -0.01551 0.09251 -0.00016 0.01321 0.00052 D12 0.00556 -0.00894 -0.00817 -0.00420 -0.00060 D13 0.00792 0.02530 0.00673 0.00706 -0.00103 D2 D3 D4 D5 D6 D2 0.11095 D3 0.00026 0.15664 D4 0.05268 -0.15067 0.42949 D5 -0.00072 0.04675 -0.06720 0.09452 D6 0.00004 0.00014 0.00006 0.00069 0.55244 D7 -0.07488 0.09043 -0.31035 -0.00525 -0.55669 D8 -0.00133 -0.00047 -0.00063 -0.00020 0.17009 D9 0.00041 0.03265 -0.03742 -0.00109 0.18503 D10 0.00036 -0.00073 0.00132 -0.00098 -0.00176 D11 -0.00174 0.03817 -0.03640 -0.00355 0.00142 D12 0.00101 -0.00006 0.00104 -0.00032 -0.00566 D13 0.00110 -0.00071 0.00095 0.00055 -0.00161 D7 D8 D9 D10 D11 D7 1.05837 D8 -0.16791 0.24228 D9 -0.11873 -0.12559 0.30246 D10 0.00557 0.00280 -0.00288 0.10152 D11 0.16387 0.00657 0.05916 -0.09124 0.34566 D12 0.00178 -0.00220 0.00339 -0.03080 0.02834 D13 0.03271 -0.00082 0.02736 -0.04007 0.11751 D12 D13 D12 0.09422 D13 -0.01422 0.11238 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 128.20641 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.65230 0.00000 0.00000 0.00000 0.00000 4.65231 B2 2.02992 0.00000 0.00000 0.00000 0.00000 2.02991 B3 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 B4 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 B5 2.02278 0.00000 0.00000 0.00000 0.00000 2.02278 B6 2.49474 0.00000 0.00000 0.00000 0.00000 2.49474 B7 2.03282 0.00000 0.00000 0.00000 0.00000 2.03282 B8 4.19500 0.00000 0.00000 0.00000 0.00000 4.19499 B9 3.07394 0.00000 0.00000 0.00000 0.00000 3.07393 B10 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 B11 2.82752 0.00000 0.00000 0.00000 0.00000 2.82752 B12 2.03282 0.00000 0.00000 0.00000 0.00000 2.03282 B13 2.49474 0.00000 0.00000 0.00000 0.00000 2.49474 B14 2.02991 0.00000 0.00000 0.00000 0.00000 2.02991 B15 2.02278 0.00000 0.00000 0.00000 0.00000 2.02278 A1 2.65413 0.00000 0.00000 0.00000 0.00000 2.65414 A2 1.58476 0.00000 0.00000 0.00000 0.00000 1.58476 A3 2.40887 0.00000 0.00000 0.00000 0.00000 2.40886 A4 1.60163 0.00000 0.00000 0.00000 0.00000 1.60163 A5 0.54308 0.00000 0.00000 0.00000 0.00000 0.54308 A6 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A7 2.36808 0.00000 0.00000 0.00000 0.00000 2.36808 A8 1.88730 0.00000 0.00000 0.00000 0.00000 1.88730 A9 1.88089 0.00000 0.00000 0.00000 0.00000 1.88089 A10 1.88729 0.00000 0.00000 0.00000 0.00000 1.88730 A11 2.04115 0.00000 0.00000 0.00000 0.00000 2.04114 A12 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A13 2.13287 0.00000 0.00000 0.00000 0.00000 2.13287 A14 2.12891 0.00000 0.00000 0.00000 0.00000 2.12891 D1 2.86076 0.00000 0.00000 0.00000 0.00000 2.86076 D2 0.77539 0.00000 0.00000 0.00000 0.00000 0.77539 D3 -0.44747 0.00000 0.00000 0.00000 0.00000 -0.44747 D4 2.46662 0.00000 0.00000 0.00000 0.00000 2.46662 D5 2.89223 0.00000 0.00000 0.00000 0.00000 2.89223 D6 1.29824 0.00000 0.00000 0.00000 0.00000 1.29824 D7 1.32894 0.00000 0.00000 0.00000 0.00000 1.32894 D8 1.14032 0.00000 0.00000 0.00000 0.00000 1.14032 D9 -0.96794 0.00000 0.00000 0.00000 0.00000 -0.96794 D10 -1.57009 0.00000 0.00000 0.00000 0.00000 -1.57009 D11 1.32896 0.00000 0.00000 0.00000 0.00000 1.32895 D12 -2.92741 0.00000 0.00000 0.00000 0.00000 -2.92741 D13 0.26900 0.00000 0.00000 0.00000 0.00000 0.26900 Item Value Threshold Pt 29 Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in energy=-5.799888D-12 Optimization completed. -- Optimized point # 29 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4619 -DE/DX = 0.0152 ! ! B2 1.0742 -DE/DX = 0.0004 ! ! B3 1.083 -DE/DX = -0.0002 ! ! B4 1.083 -DE/DX = -0.0003 ! ! B5 1.0704 -DE/DX = -0.0004 ! ! B6 1.3202 -DE/DX = -0.0191 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.2199 -DE/DX = -0.0005 ! ! B9 1.6267 -DE/DX = 0.0188 ! ! B10 1.083 -DE/DX = -0.0002 ! ! B11 1.4963 -DE/DX = 0.0102 ! ! B12 1.0757 -DE/DX = 0.0001 ! ! B13 1.3202 -DE/DX = -0.0024 ! ! B14 1.0742 -DE/DX = 0.0004 ! ! B15 1.0704 -DE/DX = -0.0004 ! ! A1 152.0708 -DE/DX = 0.0002 ! ! A2 90.8001 -DE/DX = -0.0002 ! ! A3 138.0178 -DE/DX = 0.0008 ! ! A4 91.7668 -DE/DX = 0.0009 ! ! A5 31.1161 -DE/DX = -0.0292 ! ! A6 119.8187 -DE/DX = 0.0008 ! ! A7 135.6809 -DE/DX = 0.0003 ! ! A8 108.1344 -DE/DX = 0.1262 ! ! A9 107.7669 -DE/DX = -0.001 ! ! A10 108.1341 -DE/DX = 0.1256 ! ! A11 116.9489 -DE/DX = -0.0005 ! ! A12 121.754 -DE/DX = 0.0361 ! ! A13 122.2046 -DE/DX = -0.0015 ! ! A14 121.9775 -DE/DX = 0.0007 ! ! D1 163.9096 -DE/DX = -0.0031 ! ! D2 44.4265 -DE/DX = -0.0003 ! ! D3 -25.6382 -DE/DX = 0.0012 ! ! D4 141.3267 -DE/DX = 0.0029 ! ! D5 165.7128 -DE/DX = 0.0012 ! ! D6 74.3836 -DE/DX = 0.0005 ! ! D7 76.1425 -DE/DX = 0.0518 ! ! D8 65.3353 -DE/DX = -0.0004 ! ! D9 -55.4587 -DE/DX = -0.0192 ! ! D10 -89.9596 -DE/DX = -0.0014 ! ! D11 76.1435 -DE/DX = 0.0542 ! ! D12 -167.7284 -DE/DX = -0.006 ! ! D13 15.4125 -DE/DX = 0.0011 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.19399 NET REACTION COORDINATE UP TO THIS POINT = 2.89502 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.463790( 1) 3 3 H 2 1.074171( 2) 1 152.095( 16) 4 4 H 1 1.083047( 3) 2 90.689( 17) 3 163.608( 30) 0 5 5 H 1 1.083108( 4) 2 137.769( 18) 3 44.552( 31) 0 6 6 H 2 1.070446( 5) 1 91.719( 19) 4 -26.041( 32) 0 7 7 C 2 1.319725( 6) 1 31.084( 20) 4 141.476( 33) 0 8 8 H 7 1.075726( 7) 2 119.836( 21) 1 166.161( 34) 0 9 9 H 1 2.214355( 8) 7 135.874( 22) 2 74.777( 35) 0 10 10 C 1 1.619227( 9) 7 108.262( 23) 2 76.501( 36) 0 11 11 H 10 1.083048( 10) 1 107.877( 24) 7 65.258( 37) 0 12 12 C 10 1.497551( 11) 1 108.261( 25) 7 -55.545( 38) 0 13 13 H 12 1.075725( 12) 10 116.933( 26) 1 -90.040( 39) 0 14 14 C 12 1.319725( 13) 10 121.848( 27) 1 76.502( 40) 0 15 15 H 14 1.074170( 14) 12 122.209( 28) 10 -167.973( 41) 0 16 16 H 14 1.070445( 15) 12 121.976( 29) 10 14.755( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.463790 3 1 0 0.502724 0.000000 3.413060 4 1 0 -1.038950 -0.305619 -0.013020 5 1 0 0.518769 -0.510713 -0.801981 6 1 0 -1.054828 0.179339 2.495897 7 6 0 0.631167 -0.256702 1.333566 8 1 0 1.689996 -0.446381 1.343024 9 1 0 -0.443385 1.786277 -1.231257 10 6 0 0.053385 1.592419 -0.288523 11 1 0 1.093696 1.878543 -0.382753 12 6 0 -0.608999 2.298761 0.853837 13 1 0 -1.666892 2.474980 0.770219 14 6 0 -0.006681 2.458569 2.017173 15 1 0 -0.532352 2.790067 2.893313 16 1 0 1.046247 2.306633 2.135957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.463790 0.000000 3 H 3.449885 1.074171 0.000000 4 H 1.083047 2.703222 3.769375 0.000000 5 H 1.083108 3.345924 4.245898 1.758127 0.000000 6 H 2.715571 1.070446 1.816402 2.555407 3.718653 7 C 1.497553 1.319725 2.099211 2.145921 2.153535 8 H 2.204327 2.076405 2.427739 3.050544 2.444782 9 H 2.214355 4.128044 5.065134 2.492956 2.527089 10 C 1.619227 3.180233 4.054556 2.207181 2.214359 11 H 2.207169 3.581606 4.276256 3.074971 2.492958 12 C 2.526702 2.871782 3.615225 2.778326 3.450615 13 H 3.081768 3.431070 4.221062 2.956265 4.020359 14 C 3.180187 2.498814 2.872726 3.581619 4.127997 15 H 4.054520 2.872692 3.020925 4.276293 5.065096 16 H 3.313231 2.553950 2.692019 3.973664 4.104528 6 7 8 9 10 6 H 0.000000 7 C 2.093734 0.000000 8 H 3.042154 1.075726 0.000000 9 H 4.104606 3.450615 4.020323 0.000000 10 C 3.313296 2.526709 3.081745 1.083101 0.000000 11 H 3.973673 2.778301 2.956206 1.758150 1.083048 12 C 2.717918 2.880720 3.613930 2.153529 1.497551 13 H 2.936419 3.613935 4.486776 2.444829 2.204360 14 C 2.553953 2.871736 3.431024 3.345890 2.463749 15 H 2.691992 3.615161 4.220998 4.245891 3.449859 16 H 3.011553 2.717868 2.936365 3.718588 2.715507 11 12 13 14 15 11 H 0.000000 12 C 2.145905 0.000000 13 H 3.050562 1.075725 0.000000 14 C 2.703128 1.319725 2.076406 0.000000 15 H 3.769286 2.099218 2.427755 1.074170 0.000000 16 H 2.555271 2.093736 3.042155 1.070445 1.816390 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.0947 C2-C1-H4= 90.6888 C2-C1-H5=137.7693 H4-C1-H5=108.512 C1-C2-H6= 91.7188 H3-C2-H6=115.7647 C1-C2-C7= 31.0843 H3-C2-C7=122.2083 H6-C2-C7=121.9753 C2-C7-H8=119.8355 C2-C1-H9=123.782 H4-C1-H9= 91.6543 H5-C1-H9= 93.7017 C2-C1-C10=100.2641 H4-C1-C10=107.8784 H5-C1-C10=108.4207 H9-C1-C10= 27.6497 C1-C10-H11=107.8774 C1-C10-C12=108.2612 H11-C10-C12=111.5073 C10-C12-H13=116.933 C10-C12-C14=121.8481 H13-C12-C14=119.8358 C12-C14-H15=122.2091 C12-C14-H16=121.9756 H15-C14-H16=115.7636 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778885 1.227267 0.220425 2 6 0 -1.213712 -1.196637 0.297094 3 1 0 -1.502084 -2.124295 -0.161311 4 1 0 -0.818571 1.281811 1.301369 5 1 0 -1.249519 2.114012 -0.186158 6 1 0 -0.794652 -1.273387 1.279109 7 6 0 -1.410978 -0.030978 -0.289422 8 1 0 -1.848205 0.006777 -1.271559 9 1 0 1.249997 2.113737 0.186132 10 6 0 0.779172 1.227092 -0.220430 11 1 0 0.818850 1.281563 -1.301380 12 6 0 1.410982 -0.031280 0.289448 13 1 0 1.848224 0.006343 1.271582 14 6 0 1.213427 -1.196872 -0.297103 15 1 0 1.501570 -2.124621 0.161260 16 1 0 0.794349 -1.273493 -1.279119 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5698438 3.8790825 2.4049530 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8909504169 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.664763058 A.U. after 10 cycles Convg = 0.3437D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.31D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000732910 0.008518035 -0.000738121 2 6 0.001555859 -0.022931435 0.003900852 3 1 0.000127701 -0.003498284 0.000334162 4 1 -0.000009726 0.000478334 0.000136146 5 1 -0.000229058 0.000419762 -0.000009890 6 1 0.000333759 -0.000738798 0.000442333 7 6 0.001148274 -0.000783201 -0.000239851 8 1 -0.000012692 -0.000710807 -0.000303841 9 1 0.000228779 -0.000394540 0.000138356 10 6 0.000709822 -0.008233953 0.002326525 11 1 0.000001428 -0.000398721 0.000291612 12 6 -0.001130332 0.000643586 -0.000522261 13 1 0.000023180 0.000557079 -0.000536982 14 6 -0.001551498 0.022835409 -0.004443685 15 1 -0.000122076 0.003392018 -0.000920088 16 1 -0.000340511 0.000845516 0.000144731 ------------------------------------------------------------------- Cartesian Forces: Max 0.022931435 RMS 0.005137662 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.014700( 1) 3 H 2 0.000355( 2) 1 0.000088( 16) 4 H 1 -0.000127( 3) 2 -0.000276( 17) 3 -0.003133( 30) 0 5 H 1 -0.000300( 4) 2 0.000707( 18) 3 -0.000190( 31) 0 6 H 2 -0.000439( 5) 1 0.000922( 19) 4 0.001360( 32) 0 7 C 2 -0.018427( 6) 1 -0.028424( 20) 4 0.002718( 33) 0 8 H 7 0.000110( 7) 2 0.000791( 21) 1 0.001162( 34) 0 9 H 1 -0.000441( 8) 7 0.000176( 22) 2 0.000512( 35) 0 10 C 1 0.019888( 9) 7 0.123126( 23) 2 0.050171( 36) 0 11 H 10 -0.000129( 10) 1 -0.000870( 24) 7 -0.000421( 37) 0 12 C 10 0.009927( 11) 1 0.122504( 25) 7 -0.019431( 38) 0 13 H 12 0.000110( 12) 10 -0.000472( 26) 1 -0.001323( 39) 0 14 C 12 -0.002241( 13) 10 0.035081( 27) 1 0.052545( 40) 0 15 H 14 0.000356( 14) 12 -0.001549( 28) 10 -0.005864( 41) 0 16 H 14 -0.000439( 15) 12 0.000732( 29) 10 0.001247( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.123125680 RMS 0.030465369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 30 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.29326 B2 0.00099 0.39541 B3 0.00145 -0.00006 0.37327 B4 0.00685 0.00025 0.00395 0.37373 B5 -0.00178 0.00329 0.00061 -0.00014 0.40437 B6 -0.17999 0.00336 0.00452 -0.00717 0.00835 B7 0.00006 0.00125 -0.00029 0.00114 -0.00016 B8 0.00063 0.00007 0.00043 0.00064 0.00010 B9 0.03682 0.00044 0.00494 0.00411 -0.00367 B10 -0.00033 0.00002 -0.00083 0.00083 -0.00003 B11 -0.01069 0.00005 -0.00011 -0.00066 0.00122 B12 -0.00016 -0.00007 0.00041 0.00005 0.00011 B13 0.00698 -0.00024 0.00049 -0.00015 0.00165 B14 0.00012 0.00023 0.00002 0.00001 0.00039 B15 0.00129 0.00039 -0.00003 -0.00002 -0.00017 A1 0.01071 0.00022 0.00110 0.00114 -0.02119 A2 0.01052 -0.00085 -0.00325 -0.01704 0.00219 A3 0.08134 0.00230 -0.00846 0.00107 -0.00014 A4 0.00133 -0.02288 0.00134 -0.00059 -0.00218 A5 0.43763 -0.03467 0.02845 -0.00864 0.03507 A6 -0.00623 -0.00184 -0.00402 0.00117 0.00535 A7 -0.00629 -0.00023 0.00305 0.00231 -0.00057 A8 0.07945 0.00050 -0.01118 -0.01140 -0.00816 A9 -0.00334 0.00015 0.00354 -0.00058 -0.00021 A10 0.03754 0.00161 -0.00355 0.00472 -0.01328 A11 0.00037 0.00018 0.00098 -0.00017 0.00007 A12 -0.00478 0.00073 -0.00036 0.00022 0.00140 A13 0.00002 -0.00021 0.00007 0.00001 -0.00013 A14 0.00031 -0.00031 -0.00022 0.00006 -0.00006 D1 -0.00108 0.00089 0.01266 0.00430 -0.00285 D2 0.00020 -0.00019 -0.01344 -0.00439 0.00042 D3 0.01454 0.00197 -0.00222 -0.00039 -0.01131 D4 -0.00906 -0.00296 -0.00530 0.00957 0.01526 D5 -0.00225 -0.00070 0.00010 0.00030 0.00094 D6 -0.00056 -0.00006 -0.00063 -0.00023 -0.00013 D7 0.06015 0.00182 0.01185 -0.01295 -0.01921 D8 -0.00135 -0.00003 0.00066 0.00010 -0.00012 D9 0.00297 0.00055 -0.00167 0.00063 -0.00715 D10 0.00094 0.00013 -0.00053 0.00021 -0.00072 D11 -0.00158 0.00027 -0.00125 -0.00051 -0.00360 D12 -0.00048 -0.00020 0.00002 0.00026 -0.00058 D13 0.00136 0.00023 0.00014 0.00013 0.00005 B6 B7 B8 B9 B10 B6 0.83555 B7 0.01258 0.38899 B8 0.00005 0.00033 0.22040 B9 -0.03813 0.00017 -0.10676 0.32461 B10 0.00097 0.00041 -0.00048 0.00827 0.37327 B11 0.01482 -0.00026 -0.00604 0.04650 0.00505 B12 -0.00006 -0.00006 0.00085 0.00019 -0.00029 B13 -0.00906 -0.00005 -0.00024 -0.00640 0.00149 B14 -0.00042 -0.00007 -0.00040 0.00123 -0.00006 B15 0.00062 0.00011 0.00010 -0.00375 0.00061 A1 0.02598 -0.00204 -0.00003 -0.00012 0.00006 A2 0.02443 0.00456 0.00018 -0.00709 0.00000 A3 -0.09357 -0.00112 0.00161 -0.02645 0.00004 A4 0.03840 0.00523 0.00016 0.00739 -0.00020 A5 -0.14494 0.04977 -0.00017 0.01261 0.00140 A6 0.01356 0.00467 -0.00029 -0.00028 -0.00082 A7 0.00088 -0.00108 0.65182 -0.20397 0.02338 A8 -0.07692 0.00212 -0.63629 0.41898 -0.02929 A9 0.00228 0.00091 0.00347 0.03033 -0.00443 A10 -0.03719 -0.00042 0.00552 0.25953 -0.00925 A11 0.00005 0.00003 0.00052 -0.00100 0.00394 A12 0.00753 0.00049 -0.00320 0.05835 -0.00418 A13 -0.00058 0.00027 0.00000 0.00110 0.00069 A14 -0.00118 0.00028 0.00004 0.00457 0.00162 D1 0.00112 0.00016 0.00205 -0.02111 0.00041 D2 0.00385 -0.00056 -0.00154 0.02155 -0.00040 D3 -0.02066 -0.00149 0.00096 0.01786 0.00019 D4 0.03025 0.00283 0.00049 -0.04235 -0.00421 D5 0.00232 0.00382 -0.00040 -0.00084 0.00070 D6 0.00077 0.00047 -0.03676 0.01786 -0.02863 D7 -0.05883 -0.00070 0.03574 0.08089 0.03059 D8 0.00041 0.00004 0.00731 -0.02132 -0.00397 D9 0.00735 0.00042 -0.01186 -0.00851 -0.01509 D10 -0.00157 0.00007 0.00043 0.00045 0.00072 D11 0.00377 0.00067 -0.00010 0.09129 -0.00074 D12 0.00389 0.00006 0.00036 0.00109 -0.00158 D13 -0.00398 0.00053 0.00028 0.01625 -0.00172 B11 B12 B13 B14 B15 B11 0.32420 B12 0.00468 0.38899 B13 0.02219 0.00738 0.71781 B14 -0.00052 0.00125 0.00581 0.39541 B15 0.00013 -0.00016 0.00487 0.00329 0.40437 A1 -0.00002 0.00025 -0.00131 -0.00016 0.00003 A2 -0.00011 -0.00013 -0.00129 -0.00006 -0.00008 A3 -0.00225 -0.00033 -0.00144 -0.00015 -0.00030 A4 0.00063 0.00036 -0.00153 -0.00027 -0.00005 A5 -0.01275 -0.00114 0.00671 -0.00068 0.00073 A6 -0.00005 -0.00005 -0.00072 -0.00021 0.00012 A7 0.05582 0.00300 0.00735 0.00342 -0.00120 A8 -0.03208 -0.00432 -0.00094 -0.00194 -0.01220 A9 -0.02728 -0.00234 0.00395 0.00027 -0.00150 A10 0.01131 -0.00086 -0.00694 -0.00070 -0.00978 A11 0.03517 -0.00355 -0.04229 0.00161 -0.00497 A12 0.06683 -0.02473 0.01140 0.00804 -0.01522 A13 0.00599 -0.00218 0.03958 0.00055 -0.02182 A14 -0.00129 0.00538 0.04114 -0.02294 -0.00067 D1 -0.00128 -0.00051 0.00038 -0.00020 -0.00045 D2 0.00124 0.00057 0.00122 0.00007 0.00012 D3 0.00188 0.00058 -0.00374 0.00031 0.00007 D4 0.00446 -0.00097 0.00193 -0.00024 0.00061 D5 -0.00072 -0.00006 0.00079 -0.00009 0.00069 D6 0.04812 -0.00212 0.01157 0.00209 0.00047 D7 -0.05901 0.00279 -0.00668 -0.00171 -0.00524 D8 0.03470 0.00399 -0.00165 -0.00078 0.00184 D9 0.00117 -0.00514 0.01827 0.00283 -0.00872 D10 0.00651 -0.00477 -0.00589 0.00108 -0.00203 D11 0.02854 0.00401 0.01919 0.00017 -0.01636 D12 -0.00199 -0.00031 -0.00084 0.00118 -0.00016 D13 0.01004 -0.00067 -0.00137 -0.00090 -0.00976 A1 A2 A3 A4 A5 A1 0.26576 A2 0.00117 0.27098 A3 0.00630 0.04424 0.27343 A4 0.11800 0.00102 -0.00077 0.27547 A5 -0.16836 0.18452 -0.07430 0.14194 2.50056 A6 -0.00399 -0.01992 0.00685 0.01818 -0.26814 A7 -0.00025 0.00031 -0.00757 -0.00022 -0.00973 A8 0.00382 0.02203 0.06859 0.02119 -0.02300 A9 0.00027 -0.00628 0.00621 -0.00036 -0.01197 A10 0.00316 0.00861 -0.02126 0.02536 -0.11678 A11 0.00014 -0.00081 0.00041 0.00030 -0.00307 A12 0.00113 -0.00097 -0.00246 0.00009 -0.01851 A13 0.00059 -0.00001 -0.00044 -0.00014 -0.00175 A14 -0.00055 -0.00005 0.00000 -0.00083 0.00015 D1 0.00530 -0.07638 -0.00412 0.00886 -0.02675 D2 0.00122 0.07495 0.00235 0.00089 0.00628 D3 -0.00412 -0.00197 -0.00233 -0.00875 -0.00804 D4 -0.00098 0.08797 -0.03130 -0.00110 0.13134 D5 -0.00755 0.00006 0.00120 0.00185 0.02675 D6 -0.00004 -0.00194 0.00219 -0.00004 0.00372 D7 -0.00021 -0.01274 0.08328 0.02563 -0.10978 D8 -0.00003 0.00217 0.00010 -0.00020 -0.00059 D9 -0.00361 0.00469 -0.00432 0.00554 0.00147 D10 -0.00043 0.00016 -0.00080 0.00001 -0.00146 D11 0.00041 0.00035 -0.00103 0.00686 -0.03183 D12 0.00014 0.00028 -0.00138 0.00151 0.00367 D13 -0.00001 -0.00060 -0.00141 -0.00021 0.00386 A6 A7 A8 A9 A10 A6 0.29595 A7 0.00182 3.74725 A8 -0.00291 -3.79023 4.92369 A9 -0.00144 -0.06705 0.04783 0.26311 A10 -0.00152 -0.10117 0.77598 0.04433 1.07400 A11 0.00020 -0.00926 0.00780 -0.01277 -0.00997 A12 -0.00207 0.05211 0.08261 0.00737 0.09763 A13 0.00008 0.00703 -0.00570 0.00028 0.00113 A14 -0.00035 -0.00335 0.01780 0.00023 0.01097 D1 0.00093 -0.00809 0.05970 0.00419 -0.01683 D2 0.00012 0.00676 -0.05805 -0.00440 0.01367 D3 0.00095 -0.00328 0.08026 0.00106 0.08315 D4 -0.01224 -0.00056 -0.03829 -0.03352 -0.05579 D5 -0.01368 0.00042 -0.01275 0.00064 -0.00629 D6 -0.00178 -0.10255 0.11741 0.09431 -0.10793 D7 -0.00089 0.10201 0.22018 -0.06655 0.39309 D8 0.00046 -0.12789 0.14063 -0.01075 -0.06586 D9 0.00090 0.16433 -0.24546 0.07222 -0.08463 D10 -0.00002 -0.00523 0.01143 -0.00604 0.01034 D11 -0.00060 -0.01143 0.32028 -0.00282 0.31643 D12 0.00039 -0.00430 -0.00289 0.00252 0.00384 D13 0.00029 -0.00373 0.07477 0.00353 0.07036 A11 A12 A13 A14 D1 A11 0.29446 A12 0.14944 0.41665 A13 0.00347 0.02740 0.27108 A14 -0.01857 -0.01346 0.11974 0.27568 D1 -0.00127 -0.00103 -0.00004 0.00083 0.14273 D2 0.00102 0.00003 0.00029 -0.00003 -0.11283 D3 -0.00020 -0.00060 0.00004 -0.00002 -0.00989 D4 0.00003 0.00235 -0.00016 -0.00030 -0.07458 D5 0.00019 -0.00198 0.00036 -0.00004 0.01709 D6 -0.00692 0.03712 0.00682 0.00081 -0.00007 D7 0.00610 -0.01600 -0.00760 0.00091 0.07502 D8 0.01646 -0.00076 0.00047 0.00128 0.00145 D9 -0.02422 0.03722 0.00181 0.00049 0.00172 D10 0.01972 0.02279 -0.00005 0.00072 -0.00028 D11 -0.01488 0.09037 -0.00038 0.01366 0.00074 D12 0.00542 -0.00771 -0.00776 -0.00362 -0.00062 D13 0.00769 0.02472 0.00598 0.00686 -0.00104 D2 D3 D4 D5 D6 D2 0.11249 D3 0.00023 0.15525 D4 0.05321 -0.14914 0.42827 D5 -0.00065 0.04697 -0.06733 0.09450 D6 0.00007 0.00011 0.00011 0.00070 0.54585 D7 -0.07540 0.08659 -0.30799 -0.00504 -0.55004 D8 -0.00134 -0.00047 -0.00066 -0.00019 0.16876 D9 0.00030 0.03086 -0.03537 -0.00110 0.18394 D10 0.00036 -0.00073 0.00134 -0.00095 -0.00174 D11 -0.00170 0.03619 -0.03475 -0.00344 0.00148 D12 0.00103 -0.00009 0.00108 -0.00031 -0.00568 D13 0.00109 -0.00073 0.00102 0.00056 -0.00166 D7 D8 D9 D10 D11 D7 1.04299 D8 -0.16657 0.24203 D9 -0.12209 -0.12540 0.29952 D10 0.00539 0.00274 -0.00279 0.10155 D11 0.15705 0.00647 0.05471 -0.09173 0.33613 D12 0.00224 -0.00219 0.00277 -0.03095 0.02892 D13 0.03103 -0.00084 0.02581 -0.04032 0.11439 D12 D13 D12 0.09361 D13 -0.01428 0.11135 ANGLE THETA= 128.50782 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 117 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.65589 -0.00002 0.00000 -0.00010 -0.00010 4.65579 B2 2.02989 0.00001 0.00000 0.00001 0.00001 2.02990 B3 2.04666 0.00001 0.00000 -0.00001 -0.00001 2.04665 B4 2.04678 0.00001 0.00000 -0.00001 -0.00001 2.04677 B5 2.02285 0.00000 0.00000 -0.00001 -0.00001 2.02284 B6 2.49392 0.00002 0.00000 0.00005 0.00005 2.49396 B7 2.03283 0.00001 0.00000 0.00000 0.00000 2.03283 B8 4.18452 0.00011 0.00000 0.00056 0.00056 4.18509 B9 3.05990 0.00048 0.00000 0.00076 0.00076 3.06066 B10 2.04667 0.00000 0.00000 -0.00001 -0.00001 2.04665 B11 2.82996 -0.00007 0.00000 -0.00016 -0.00016 2.82980 B12 2.03282 0.00000 0.00000 0.00001 0.00001 2.03283 B13 2.49392 0.00002 0.00000 0.00004 0.00004 2.49396 B14 2.02989 0.00001 0.00000 0.00001 0.00001 2.02990 B15 2.02285 0.00000 0.00000 0.00000 0.00000 2.02284 A1 2.65455 -0.00001 0.00000 -0.00002 -0.00002 2.65454 A2 1.58282 -0.00001 0.00000 0.00003 0.00003 1.58285 A3 2.40453 0.00000 0.00000 0.00009 0.00009 2.40462 A4 1.60080 0.00003 0.00000 0.00007 0.00007 1.60086 A5 0.54252 -0.00005 0.00000 -0.00003 -0.00003 0.54250 A6 2.09152 -0.00001 0.00000 -0.00002 -0.00002 2.09151 A7 2.37145 -0.00004 0.00000 -0.00014 -0.00014 2.37131 A8 1.88952 0.00009 0.00000 -0.00009 -0.00009 1.88943 A9 1.88282 -0.00002 0.00000 -0.00011 -0.00011 1.88270 A10 1.88951 0.00009 0.00000 -0.00009 -0.00009 1.88943 A11 2.04087 -0.00001 0.00000 -0.00001 -0.00001 2.04086 A12 2.12665 0.00003 0.00000 0.00001 0.00001 2.12666 A13 2.13295 -0.00002 0.00000 -0.00004 -0.00004 2.13291 A14 2.12888 0.00000 0.00000 0.00000 0.00000 2.12887 D1 2.85550 -0.00007 0.00000 -0.00036 -0.00036 2.85514 D2 0.77757 -0.00008 0.00000 -0.00066 -0.00066 0.77692 D3 -0.45450 0.00009 0.00000 0.00028 0.00028 -0.45422 D4 2.46922 0.00003 0.00000 0.00020 0.00020 2.46942 D5 2.90006 0.00001 0.00000 0.00007 0.00007 2.90012 D6 1.30511 0.00003 0.00000 0.00009 0.00009 1.30520 D7 1.33520 0.00004 0.00000 0.00005 0.00005 1.33525 D8 1.13896 -0.00002 0.00000 -0.00004 -0.00004 1.13892 D9 -0.96944 -0.00007 0.00000 -0.00005 -0.00005 -0.96949 D10 -1.57150 0.00000 0.00000 -0.00001 -0.00001 -1.57152 D11 1.33522 0.00006 0.00000 0.00005 0.00005 1.33526 D12 -2.93168 -0.00011 0.00000 -0.00030 -0.00030 -2.93198 D13 0.25753 0.00005 0.00000 0.00010 0.00010 0.25762 Item Value Threshold Pt 30 Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.000765 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in energy=-6.342403D-08 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.463740( 1) 3 3 H 2 1.074177( 2) 1 152.094( 16) 4 4 H 1 1.083040( 3) 2 90.690( 17) 3 163.587( 30) 0 5 5 H 1 1.083104( 4) 2 137.775( 18) 3 44.514( 31) 0 6 6 H 2 1.070443( 5) 1 91.723( 19) 4 -26.025( 32) 0 7 7 C 2 1.319749( 6) 1 31.083( 20) 4 141.487( 33) 0 8 8 H 7 1.075729( 7) 2 119.834( 21) 1 166.165( 34) 0 9 9 H 1 2.214653( 8) 7 135.866( 22) 2 74.783( 35) 0 10 10 C 1 1.619631( 9) 7 108.257( 23) 2 76.504( 36) 0 11 11 H 10 1.083041( 10) 1 107.871( 24) 7 65.255( 37) 0 12 12 C 10 1.497466( 11) 1 108.256( 25) 7 -55.548( 38) 0 13 13 H 12 1.075728( 12) 10 116.933( 26) 1 -90.041( 39) 0 14 14 C 12 1.319749( 13) 10 121.849( 27) 1 76.505( 40) 0 15 15 H 14 1.074177( 14) 12 122.207( 28) 10 -167.990( 41) 0 16 16 H 14 1.070443( 15) 12 121.976( 29) 10 14.761( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.463740 3 1 0 0.502742 0.000000 3.413007 4 1 0 -1.038833 -0.305994 -0.013051 5 1 0 0.519049 -0.510318 -0.802047 6 1 0 -1.054937 0.178665 2.495917 7 6 0 0.631295 -0.256341 1.333477 8 1 0 1.690223 -0.445483 1.342935 9 1 0 -0.444221 1.786446 -1.231246 10 6 0 0.052626 1.592862 -0.288493 11 1 0 1.092826 1.879381 -0.382655 12 6 0 -0.610130 2.298651 0.853882 13 1 0 -1.668115 2.474327 0.770247 14 6 0 -0.007909 2.458669 2.017266 15 1 0 -0.533763 2.790024 2.893357 16 1 0 1.045116 2.307403 2.136027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.463740 0.000000 3 H 3.449835 1.074177 0.000000 4 H 1.083040 2.703201 3.769344 0.000000 5 H 1.083104 3.345922 4.245864 1.758197 0.000000 6 H 2.715587 1.070443 1.816408 2.555400 3.718695 7 C 1.497466 1.319749 2.099209 2.145910 2.153501 8 H 2.204265 2.076418 2.427707 3.050557 2.444749 9 H 2.214653 4.128152 5.065294 2.493164 2.527296 10 C 1.619631 3.180371 4.054739 2.207443 2.214645 11 H 2.207435 3.581662 4.276367 3.075133 2.493145 12 C 2.526889 2.871880 3.615438 2.778405 3.450717 13 H 3.081912 3.431154 4.221267 2.956305 4.020435 14 C 3.180326 2.498890 2.872962 3.581669 4.128085 15 H 4.054708 2.872927 3.021360 4.276404 5.065243 16 H 3.313455 2.554167 2.692388 3.973817 4.104701 6 7 8 9 10 6 H 0.000000 7 C 2.093770 0.000000 8 H 3.042175 1.075729 0.000000 9 H 4.104835 3.450727 4.020418 0.000000 10 C 3.313546 2.526895 3.081904 1.083104 0.000000 11 H 3.973851 2.778386 2.956271 1.758197 1.083041 12 C 2.718174 2.880821 3.614009 2.153518 1.497466 13 H 2.936663 3.614009 4.486836 2.444805 2.204282 14 C 2.554171 2.871833 3.431104 3.345905 2.463698 15 H 2.692356 3.615374 4.221189 4.245885 3.449815 16 H 3.011854 2.718109 2.936586 3.718608 2.715493 11 12 13 14 15 11 H 0.000000 12 C 2.145896 0.000000 13 H 3.050564 1.075728 0.000000 14 C 2.703111 1.319749 2.076436 0.000000 15 H 3.769260 2.099223 2.427760 1.074177 0.000000 16 H 2.555237 2.093755 3.042177 1.070443 1.816407 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.0938 C2-C1-H4= 90.6904 C2-C1-H5=137.7746 H4-C1-H5=108.5191 C1-C2-H6= 91.7225 H3-C2-H6=115.765 C1-C2-C7= 31.0828 H3-C2-C7=122.2054 H6-C2-C7=121.977 C2-C7-H8=119.8345 C2-C1-H9=123.7765 H4-C1-H9= 91.6509 H5-C1-H9= 93.698 C2-C1-C10=100.2604 H4-C1-C10=107.8715 H5-C1-C10=108.4153 H9-C1-C10= 27.6466 C1-C10-H11=107.8708 C1-C10-C12=108.2562 H11-C10-C12=111.5131 C10-C12-H13=116.9327 C10-C12-C14=121.8486 H13-C12-C14=119.8363 C12-C14-H15=122.2069 C12-C14-H16=121.9755 H15-C14-H16=115.765 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779065 1.227255 0.220458 2 6 0 -1.213783 -1.196619 0.297048 3 1 0 -1.502338 -2.124231 -0.161351 4 1 0 -0.818652 1.281776 1.301400 5 1 0 -1.249582 2.114031 -0.186185 6 1 0 -0.794914 -1.273417 1.279136 7 6 0 -1.411021 -0.030926 -0.289462 8 1 0 -1.848198 0.006834 -1.271625 9 1 0 1.250138 2.113732 0.186132 10 6 0 0.779395 1.227054 -0.220458 11 1 0 0.818983 1.281508 -1.301404 12 6 0 1.411025 -0.031278 0.289491 13 1 0 1.848211 0.006359 1.271652 14 6 0 1.213456 -1.196896 -0.297057 15 1 0 1.501746 -2.124618 0.161285 16 1 0 0.794564 -1.273515 -1.279150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5698728 3.8785711 2.4047860 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8845528393 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.664763679 A.U. after 7 cycles Convg = 0.4636D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.41D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000733654 0.008646189 -0.000782549 2 6 0.001585224 -0.022948476 0.003892556 3 1 0.000127154 -0.003482848 0.000329403 4 1 -0.000007456 0.000475833 0.000133477 5 1 -0.000235181 0.000420706 -0.000010606 6 1 0.000332514 -0.000727894 0.000437790 7 6 0.001142211 -0.000777721 -0.000201909 8 1 -0.000014664 -0.000709855 -0.000303865 9 1 0.000232098 -0.000397021 0.000144066 10 6 0.000713590 -0.008367562 0.002324386 11 1 0.000001664 -0.000398312 0.000291018 12 6 -0.001128728 0.000651238 -0.000490294 13 1 0.000025515 0.000557539 -0.000533008 14 6 -0.001579263 0.022847923 -0.004458655 15 1 -0.000121001 0.003375605 -0.000919154 16 1 -0.000340022 0.000834654 0.000147342 ------------------------------------------------------------------- Cartesian Forces: Max 0.022948476 RMS 0.005149317 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.014713( 1) 3 H 2 0.000351( 2) 1 0.000085( 16) 4 H 1 -0.000129( 3) 2 -0.000270( 17) 3 -0.003123( 30) 0 5 H 1 -0.000303( 4) 2 0.000716( 18) 3 -0.000186( 31) 0 6 H 2 -0.000436( 5) 1 0.000913( 19) 4 0.001339( 32) 0 7 C 2 -0.018451( 6) 1 -0.028376( 20) 4 0.002723( 33) 0 8 H 7 0.000108( 7) 2 0.000791( 21) 1 0.001161( 34) 0 9 H 1 -0.000447( 8) 7 0.000160( 22) 2 0.000514( 35) 0 10 C 1 0.019748( 9) 7 0.123052( 23) 2 0.050131( 36) 0 11 H 10 -0.000129( 10) 1 -0.000869( 24) 7 -0.000420( 37) 0 12 C 10 0.009943( 11) 1 0.122415( 25) 7 -0.019424( 38) 0 13 H 12 0.000107( 12) 10 -0.000465( 26) 1 -0.001322( 39) 0 14 C 12 -0.002261( 13) 10 0.035059( 27) 1 0.052504( 40) 0 15 H 14 0.000351( 14) 12 -0.001543( 28) 10 -0.005838( 41) 0 16 H 14 -0.000436( 15) 12 0.000732( 29) 10 0.001229( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.123052283 RMS 0.030442989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 30 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.29334 B2 0.00099 0.39540 B3 0.00144 -0.00006 0.37329 B4 0.00685 0.00025 0.00395 0.37374 B5 -0.00178 0.00329 0.00061 -0.00014 0.40437 B6 -0.18002 0.00336 0.00452 -0.00717 0.00835 B7 0.00006 0.00125 -0.00029 0.00114 -0.00016 B8 0.00063 0.00007 0.00043 0.00064 0.00010 B9 0.03680 0.00044 0.00494 0.00410 -0.00367 B10 -0.00033 0.00002 -0.00083 0.00083 -0.00003 B11 -0.01072 0.00005 -0.00011 -0.00066 0.00122 B12 -0.00016 -0.00007 0.00041 0.00005 0.00011 B13 0.00699 -0.00024 0.00049 -0.00015 0.00165 B14 0.00012 0.00023 0.00002 0.00001 0.00039 B15 0.00129 0.00039 -0.00003 -0.00002 -0.00017 A1 0.01071 0.00022 0.00110 0.00114 -0.02119 A2 0.01051 -0.00085 -0.00324 -0.01704 0.00219 A3 0.08134 0.00230 -0.00846 0.00108 -0.00014 A4 0.00133 -0.02288 0.00134 -0.00059 -0.00217 A5 0.43784 -0.03467 0.02845 -0.00864 0.03506 A6 -0.00623 -0.00184 -0.00402 0.00117 0.00535 A7 -0.00628 -0.00023 0.00305 0.00230 -0.00057 A8 0.07935 0.00050 -0.01117 -0.01139 -0.00815 A9 -0.00334 0.00015 0.00353 -0.00057 -0.00021 A10 0.03743 0.00161 -0.00355 0.00471 -0.01327 A11 0.00037 0.00018 0.00098 -0.00017 0.00007 A12 -0.00481 0.00073 -0.00036 0.00022 0.00140 A13 0.00002 -0.00021 0.00007 0.00001 -0.00013 A14 0.00031 -0.00031 -0.00022 0.00006 -0.00006 D1 -0.00107 0.00089 0.01265 0.00430 -0.00285 D2 0.00019 -0.00019 -0.01343 -0.00439 0.00042 D3 0.01454 0.00196 -0.00222 -0.00039 -0.01131 D4 -0.00905 -0.00296 -0.00528 0.00956 0.01526 D5 -0.00225 -0.00070 0.00010 0.00030 0.00094 D6 -0.00056 -0.00006 -0.00063 -0.00023 -0.00013 D7 0.06010 0.00182 0.01184 -0.01294 -0.01919 D8 -0.00135 -0.00003 0.00066 0.00010 -0.00012 D9 0.00297 0.00055 -0.00167 0.00063 -0.00714 D10 0.00094 0.00013 -0.00053 0.00021 -0.00072 D11 -0.00162 0.00027 -0.00125 -0.00051 -0.00360 D12 -0.00048 -0.00020 0.00002 0.00026 -0.00059 D13 0.00136 0.00023 0.00014 0.00013 0.00005 B6 B7 B8 B9 B10 B6 0.83546 B7 0.01258 0.38898 B8 0.00006 0.00033 0.22034 B9 -0.03812 0.00017 -0.10673 0.32421 B10 0.00097 0.00041 -0.00048 0.00827 0.37329 B11 0.01485 -0.00026 -0.00605 0.04648 0.00505 B12 -0.00006 -0.00006 0.00085 0.00019 -0.00029 B13 -0.00907 -0.00005 -0.00024 -0.00640 0.00149 B14 -0.00042 -0.00007 -0.00040 0.00123 -0.00006 B15 0.00062 0.00011 0.00010 -0.00375 0.00061 A1 0.02598 -0.00204 -0.00003 -0.00012 0.00006 A2 0.02443 0.00456 0.00018 -0.00708 0.00000 A3 -0.09357 -0.00113 0.00161 -0.02644 0.00004 A4 0.03840 0.00523 0.00016 0.00739 -0.00020 A5 -0.14507 0.04978 -0.00017 0.01263 0.00140 A6 0.01356 0.00467 -0.00029 -0.00029 -0.00081 A7 0.00087 -0.00108 0.65194 -0.20398 0.02338 A8 -0.07680 0.00212 -0.63643 0.41890 -0.02928 A9 0.00229 0.00091 0.00347 0.03032 -0.00444 A10 -0.03707 -0.00042 0.00551 0.25941 -0.00925 A11 0.00005 0.00003 0.00052 -0.00100 0.00394 A12 0.00755 0.00049 -0.00320 0.05831 -0.00418 A13 -0.00057 0.00027 0.00000 0.00110 0.00069 A14 -0.00118 0.00028 0.00004 0.00456 0.00162 D1 0.00111 0.00016 0.00205 -0.02110 0.00041 D2 0.00385 -0.00056 -0.00154 0.02154 -0.00039 D3 -0.02067 -0.00149 0.00096 0.01785 0.00019 D4 0.03024 0.00283 0.00049 -0.04234 -0.00421 D5 0.00232 0.00382 -0.00040 -0.00084 0.00070 D6 0.00077 0.00047 -0.03673 0.01785 -0.02864 D7 -0.05875 -0.00070 0.03571 0.08086 0.03059 D8 0.00041 0.00004 0.00731 -0.02131 -0.00397 D9 0.00736 0.00042 -0.01185 -0.00851 -0.01509 D10 -0.00157 0.00007 0.00043 0.00045 0.00072 D11 0.00382 0.00067 -0.00010 0.09123 -0.00074 D12 0.00389 0.00006 0.00036 0.00110 -0.00158 D13 -0.00398 0.00053 0.00028 0.01624 -0.00172 B11 B12 B13 B14 B15 B11 0.32431 B12 0.00468 0.38898 B13 0.02221 0.00738 0.71771 B14 -0.00052 0.00125 0.00581 0.39540 B15 0.00013 -0.00016 0.00487 0.00329 0.40437 A1 -0.00002 0.00025 -0.00131 -0.00016 0.00003 A2 -0.00011 -0.00013 -0.00129 -0.00006 -0.00008 A3 -0.00225 -0.00033 -0.00144 -0.00015 -0.00030 A4 0.00062 0.00036 -0.00153 -0.00027 -0.00005 A5 -0.01277 -0.00114 0.00672 -0.00068 0.00073 A6 -0.00005 -0.00005 -0.00072 -0.00021 0.00012 A7 0.05581 0.00300 0.00735 0.00342 -0.00120 A8 -0.03217 -0.00432 -0.00092 -0.00194 -0.01219 A9 -0.02728 -0.00234 0.00395 0.00027 -0.00150 A10 0.01124 -0.00086 -0.00690 -0.00070 -0.00977 A11 0.03518 -0.00354 -0.04228 0.00161 -0.00497 A12 0.06682 -0.02472 0.01142 0.00804 -0.01521 A13 0.00599 -0.00218 0.03958 0.00056 -0.02182 A14 -0.00129 0.00538 0.04114 -0.02294 -0.00067 D1 -0.00128 -0.00051 0.00038 -0.00020 -0.00045 D2 0.00124 0.00057 0.00122 0.00007 0.00012 D3 0.00188 0.00059 -0.00374 0.00031 0.00007 D4 0.00446 -0.00097 0.00193 -0.00024 0.00061 D5 -0.00072 -0.00006 0.00079 -0.00009 0.00069 D6 0.04814 -0.00212 0.01157 0.00209 0.00047 D7 -0.05906 0.00279 -0.00668 -0.00171 -0.00523 D8 0.03471 0.00399 -0.00165 -0.00078 0.00184 D9 0.00117 -0.00514 0.01827 0.00283 -0.00872 D10 0.00651 -0.00477 -0.00589 0.00108 -0.00203 D11 0.02850 0.00401 0.01921 0.00017 -0.01635 D12 -0.00199 -0.00031 -0.00083 0.00118 -0.00015 D13 0.01003 -0.00067 -0.00138 -0.00090 -0.00976 A1 A2 A3 A4 A5 A1 0.26580 A2 0.00116 0.27097 A3 0.00630 0.04426 0.27341 A4 0.11801 0.00102 -0.00077 0.27545 A5 -0.16839 0.18453 -0.07428 0.14194 2.50125 A6 -0.00399 -0.01992 0.00685 0.01818 -0.26817 A7 -0.00025 0.00031 -0.00758 -0.00022 -0.00970 A8 0.00382 0.02201 0.06856 0.02117 -0.02304 A9 0.00027 -0.00627 0.00621 -0.00036 -0.01197 A10 0.00316 0.00862 -0.02125 0.02534 -0.11675 A11 0.00014 -0.00081 0.00041 0.00030 -0.00307 A12 0.00112 -0.00097 -0.00246 0.00009 -0.01853 A13 0.00059 -0.00001 -0.00044 -0.00014 -0.00174 A14 -0.00055 -0.00005 0.00000 -0.00083 0.00015 D1 0.00529 -0.07636 -0.00415 0.00883 -0.02672 D2 0.00122 0.07494 0.00238 0.00089 0.00627 D3 -0.00411 -0.00197 -0.00233 -0.00874 -0.00802 D4 -0.00100 0.08795 -0.03128 -0.00108 0.13129 D5 -0.00753 0.00006 0.00120 0.00184 0.02675 D6 -0.00004 -0.00194 0.00219 -0.00004 0.00371 D7 -0.00021 -0.01274 0.08325 0.02561 -0.10969 D8 -0.00003 0.00217 0.00010 -0.00020 -0.00059 D9 -0.00361 0.00468 -0.00432 0.00554 0.00152 D10 -0.00043 0.00016 -0.00080 0.00001 -0.00145 D11 0.00041 0.00035 -0.00103 0.00685 -0.03181 D12 0.00014 0.00028 -0.00138 0.00151 0.00367 D13 -0.00001 -0.00060 -0.00141 -0.00021 0.00387 A6 A7 A8 A9 A10 A6 0.29596 A7 0.00182 3.74893 A8 -0.00290 -3.79189 4.92472 A9 -0.00144 -0.06705 0.04782 0.26304 A10 -0.00152 -0.10113 0.77539 0.04432 1.07336 A11 0.00020 -0.00926 0.00780 -0.01277 -0.00997 A12 -0.00207 0.05211 0.08243 0.00736 0.09751 A13 0.00008 0.00703 -0.00570 0.00028 0.00113 A14 -0.00035 -0.00335 0.01778 0.00023 0.01095 D1 0.00094 -0.00809 0.05970 0.00420 -0.01682 D2 0.00012 0.00676 -0.05805 -0.00440 0.01366 D3 0.00094 -0.00328 0.08022 0.00106 0.08312 D4 -0.01224 -0.00056 -0.03826 -0.03352 -0.05575 D5 -0.01368 0.00043 -0.01274 0.00065 -0.00629 D6 -0.00178 -0.10246 0.11730 0.09431 -0.10794 D7 -0.00089 0.10193 0.22003 -0.06656 0.39284 D8 0.00046 -0.12791 0.14064 -0.01075 -0.06585 D9 0.00090 0.16432 -0.24543 0.07221 -0.08461 D10 -0.00002 -0.00524 0.01144 -0.00604 0.01034 D11 -0.00060 -0.01142 0.32001 -0.00283 0.31618 D12 0.00039 -0.00430 -0.00288 0.00252 0.00384 D13 0.00029 -0.00373 0.07474 0.00353 0.07033 A11 A12 A13 A14 D1 A11 0.29447 A12 0.14944 0.41664 A13 0.00347 0.02740 0.27108 A14 -0.01857 -0.01347 0.11974 0.27567 D1 -0.00127 -0.00103 -0.00004 0.00083 0.14268 D2 0.00102 0.00003 0.00029 -0.00003 -0.11278 D3 -0.00020 -0.00061 0.00004 -0.00002 -0.00989 D4 0.00003 0.00236 -0.00016 -0.00029 -0.07456 D5 0.00019 -0.00198 0.00036 -0.00004 0.01710 D6 -0.00692 0.03713 0.00682 0.00081 -0.00007 D7 0.00611 -0.01608 -0.00761 0.00090 0.07500 D8 0.01646 -0.00076 0.00047 0.00128 0.00145 D9 -0.02422 0.03717 0.00181 0.00048 0.00171 D10 0.01972 0.02279 -0.00006 0.00073 -0.00028 D11 -0.01487 0.09024 -0.00037 0.01364 0.00074 D12 0.00541 -0.00771 -0.00776 -0.00365 -0.00062 D13 0.00768 0.02470 0.00600 0.00686 -0.00104 D2 D3 D4 D5 D6 D2 0.11244 D3 0.00023 0.15522 D4 0.05319 -0.14912 0.42819 D5 -0.00066 0.04697 -0.06734 0.09451 D6 0.00007 0.00011 0.00011 0.00070 0.54617 D7 -0.07538 0.08656 -0.30789 -0.00504 -0.55036 D8 -0.00134 -0.00047 -0.00066 -0.00019 0.16881 D9 0.00030 0.03085 -0.03537 -0.00110 0.18402 D10 0.00036 -0.00073 0.00134 -0.00095 -0.00173 D11 -0.00170 0.03618 -0.03475 -0.00344 0.00149 D12 0.00103 -0.00008 0.00108 -0.00031 -0.00569 D13 0.00109 -0.00073 0.00102 0.00056 -0.00166 D7 D8 D9 D10 D11 D7 1.04312 D8 -0.16661 0.24205 D9 -0.12217 -0.12542 0.29963 D10 0.00539 0.00274 -0.00279 0.10155 D11 0.15694 0.00647 0.05472 -0.09172 0.33601 D12 0.00225 -0.00219 0.00278 -0.03095 0.02892 D13 0.03102 -0.00084 0.02581 -0.04032 0.11436 D12 D13 D12 0.09361 D13 -0.01428 0.11133 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 127.16641 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.65579 0.00000 0.00000 0.00000 0.00000 4.65579 B2 2.02990 0.00000 0.00000 0.00000 0.00000 2.02990 B3 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 B4 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 B5 2.02284 0.00000 0.00000 0.00000 0.00000 2.02284 B6 2.49396 0.00000 0.00000 0.00000 0.00000 2.49396 B7 2.03283 0.00000 0.00000 0.00000 0.00000 2.03283 B8 4.18509 0.00000 0.00000 0.00000 0.00000 4.18508 B9 3.06066 0.00000 0.00000 0.00000 0.00000 3.06066 B10 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 B11 2.82980 0.00000 0.00000 0.00000 0.00000 2.82980 B12 2.03283 0.00000 0.00000 0.00000 0.00000 2.03283 B13 2.49396 0.00000 0.00000 0.00000 0.00000 2.49396 B14 2.02990 0.00000 0.00000 0.00000 0.00000 2.02990 B15 2.02284 0.00000 0.00000 0.00000 0.00000 2.02284 A1 2.65454 0.00000 0.00000 0.00000 0.00000 2.65454 A2 1.58285 0.00000 0.00000 0.00000 0.00000 1.58285 A3 2.40462 0.00000 0.00000 0.00000 0.00000 2.40462 A4 1.60086 0.00000 0.00000 0.00000 0.00000 1.60086 A5 0.54250 0.00000 0.00000 0.00000 0.00000 0.54250 A6 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A7 2.37131 0.00000 0.00000 0.00000 0.00000 2.37131 A8 1.88943 0.00000 0.00000 0.00000 0.00000 1.88943 A9 1.88270 0.00000 0.00000 0.00000 0.00000 1.88270 A10 1.88943 0.00000 0.00000 0.00000 0.00000 1.88943 A11 2.04086 0.00000 0.00000 0.00000 0.00000 2.04086 A12 2.12666 0.00000 0.00000 0.00000 0.00000 2.12666 A13 2.13291 0.00000 0.00000 0.00000 0.00000 2.13291 A14 2.12887 0.00000 0.00000 0.00000 0.00000 2.12887 D1 2.85514 0.00000 0.00000 0.00000 0.00000 2.85514 D2 0.77692 0.00000 0.00000 0.00000 0.00000 0.77692 D3 -0.45422 0.00000 0.00000 0.00000 0.00000 -0.45422 D4 2.46942 0.00000 0.00000 0.00000 0.00000 2.46942 D5 2.90012 0.00000 0.00000 0.00000 0.00000 2.90012 D6 1.30520 0.00000 0.00000 0.00000 0.00000 1.30520 D7 1.33525 0.00000 0.00000 0.00000 0.00000 1.33525 D8 1.13892 0.00000 0.00000 0.00000 0.00000 1.13892 D9 -0.96949 0.00000 0.00000 0.00000 0.00000 -0.96949 D10 -1.57152 0.00000 0.00000 0.00000 0.00000 -1.57152 D11 1.33526 0.00000 0.00000 0.00000 0.00000 1.33526 D12 -2.93198 0.00000 0.00000 0.00000 0.00000 -2.93198 D13 0.25762 0.00000 0.00000 0.00000 0.00000 0.25762 Item Value Threshold Pt 30 Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in energy=-4.830582D-12 Optimization completed. -- Optimized point # 30 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4637 -DE/DX = 0.0147 ! ! B2 1.0742 -DE/DX = 0.0004 ! ! B3 1.083 -DE/DX = -0.0001 ! ! B4 1.0831 -DE/DX = -0.0003 ! ! B5 1.0704 -DE/DX = -0.0004 ! ! B6 1.3197 -DE/DX = -0.0185 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.2147 -DE/DX = -0.0004 ! ! B9 1.6196 -DE/DX = 0.0197 ! ! B10 1.083 -DE/DX = -0.0001 ! ! B11 1.4975 -DE/DX = 0.0099 ! ! B12 1.0757 -DE/DX = 0.0001 ! ! B13 1.3197 -DE/DX = -0.0023 ! ! B14 1.0742 -DE/DX = 0.0004 ! ! B15 1.0704 -DE/DX = -0.0004 ! ! A1 152.094 -DE/DX = 0.0001 ! ! A2 90.6904 -DE/DX = -0.0003 ! ! A3 137.7746 -DE/DX = 0.0007 ! ! A4 91.7225 -DE/DX = 0.0009 ! ! A5 31.0828 -DE/DX = -0.0284 ! ! A6 119.8345 -DE/DX = 0.0008 ! ! A7 135.8663 -DE/DX = 0.0002 ! ! A8 108.2566 -DE/DX = 0.1231 ! ! A9 107.8708 -DE/DX = -0.0009 ! ! A10 108.2563 -DE/DX = 0.1224 ! ! A11 116.9327 -DE/DX = -0.0005 ! ! A12 121.8487 -DE/DX = 0.0351 ! ! A13 122.207 -DE/DX = -0.0015 ! ! A14 121.9755 -DE/DX = 0.0007 ! ! D1 163.5873 -DE/DX = -0.0031 ! ! D2 44.5141 -DE/DX = -0.0002 ! ! D3 -26.0252 -DE/DX = 0.0013 ! ! D4 141.4874 -DE/DX = 0.0027 ! ! D5 166.1648 -DE/DX = 0.0012 ! ! D6 74.7825 -DE/DX = 0.0005 ! ! D7 76.504 -DE/DX = 0.0501 ! ! D8 65.2553 -DE/DX = -0.0004 ! ! D9 -55.5475 -DE/DX = -0.0194 ! ! D10 -90.0413 -DE/DX = -0.0013 ! ! D11 76.5049 -DE/DX = 0.0525 ! ! D12 -167.99 -DE/DX = -0.0058 ! ! D13 14.7607 -DE/DX = 0.0012 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.25607 NET REACTION COORDINATE UP TO THIS POINT = 2.99500 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.465537( 1) 3 3 H 2 1.074174( 2) 1 152.116( 16) 4 4 H 1 1.083116( 3) 2 90.582( 17) 3 163.244( 30) 0 5 5 H 1 1.083195( 4) 2 137.537( 18) 3 44.564( 31) 0 6 6 H 2 1.070475( 5) 1 91.682( 19) 4 -26.396( 32) 0 7 7 C 2 1.319359( 6) 1 31.048( 20) 4 141.659( 33) 0 8 8 H 7 1.075738( 7) 2 119.849( 21) 1 166.620( 34) 0 9 9 H 1 2.209704( 8) 7 136.044( 22) 2 75.186( 35) 0 10 10 C 1 1.613006( 9) 7 108.374( 23) 2 76.868( 36) 0 11 11 H 10 1.083116( 10) 1 107.968( 24) 7 65.173( 37) 0 12 12 C 10 1.498587( 11) 1 108.374( 25) 7 -55.639( 38) 0 13 13 H 12 1.075737( 12) 10 116.916( 26) 1 -90.124( 39) 0 14 14 C 12 1.319359( 13) 10 121.944( 27) 1 76.869( 40) 0 15 15 H 14 1.074173( 14) 12 122.207( 28) 10 -168.269( 41) 0 16 16 H 14 1.070475( 15) 12 121.973( 29) 10 14.114( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.465537 3 1 0 0.502366 0.000000 3.414999 4 1 0 -1.037075 -0.312239 -0.011007 5 1 0 0.521012 -0.513148 -0.799085 6 1 0 -1.054902 0.179193 2.496959 7 6 0 0.632747 -0.250327 1.335193 8 1 0 1.692081 -0.437234 1.344637 9 1 0 -0.451043 1.773060 -1.239198 10 6 0 0.045592 1.585128 -0.295089 11 1 0 1.084153 1.877619 -0.389851 12 6 0 -0.621740 2.296768 0.842453 13 1 0 -1.679988 2.469184 0.755306 14 6 0 -0.020979 2.473942 2.003661 15 1 0 -0.548757 2.813691 2.875366 16 1 0 1.031777 2.323439 2.126018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.465537 0.000000 3 H 3.451751 1.074174 0.000000 4 H 1.083116 2.703014 3.768937 0.000000 5 H 1.083195 3.345524 4.245252 1.757575 0.000000 6 H 2.716567 1.070475 1.816588 2.555722 3.718434 7 C 1.498590 1.319359 2.098870 2.145785 2.153300 8 H 2.205076 2.076229 2.427549 3.049867 2.443913 9 H 2.209704 4.131857 5.070924 2.490052 2.522962 10 C 1.613006 3.183672 4.060298 2.202924 2.209706 11 H 2.202913 3.585258 4.282617 3.072232 2.490054 12 C 2.524169 2.880295 3.627223 2.776295 3.449081 13 H 3.080538 3.441529 4.234797 2.955822 4.019308 14 C 3.183628 2.516775 2.895885 3.585267 4.131809 15 H 4.060261 2.895851 3.051708 4.282644 5.070883 16 H 3.314044 2.564802 2.709265 3.974144 4.106499 6 7 8 9 10 6 H 0.000000 7 C 2.093406 0.000000 8 H 3.041997 1.075738 0.000000 9 H 4.106571 3.449084 4.019276 0.000000 10 C 3.314102 2.524176 3.080516 1.083192 0.000000 11 H 3.974151 2.776274 2.955769 1.757597 1.083116 12 C 2.721974 2.881704 3.616728 2.153295 1.498587 13 H 2.944172 3.616732 4.490593 2.443960 2.205109 14 C 2.564803 2.880251 3.441487 3.345494 2.465497 15 H 2.709235 3.627160 4.234737 4.245244 3.451724 16 H 3.014900 2.721930 2.944125 3.718380 2.716509 11 12 13 14 15 11 H 0.000000 12 C 2.145770 0.000000 13 H 3.049886 1.075737 0.000000 14 C 2.702927 1.319359 2.076229 0.000000 15 H 3.768854 2.098873 2.427555 1.074173 0.000000 16 H 2.555600 2.093410 3.042000 1.070475 1.816578 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.1164 C2-C1-H4= 90.5823 C2-C1-H5=137.5368 H4-C1-H5=108.4505 C1-C2-H6= 91.6821 H3-C2-H6=115.7807 C1-C2-C7= 31.0479 H3-C2-C7=122.2069 H6-C2-C7=121.973 C2-C7-H8=119.8491 C2-C1-H9=124.111 H4-C1-H9= 91.729 H5-C1-H9= 93.7037 C2-C1-C10=100.5413 H4-C1-C10=107.9689 H5-C1-C10=108.4812 H9-C1-C10= 27.7049 C1-C10-H11=107.968 C1-C10-C12=108.3736 H11-C10-C12=111.4176 C10-C12-H13=116.916 C10-C12-C14=121.9439 H13-C12-C14=119.8491 C12-C14-H15=122.2073 C12-C14-H16=121.9734 H15-C14-H16=115.7798 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775967 1.226909 0.219352 2 6 0 -1.222796 -1.196534 0.297705 3 1 0 -1.517770 -2.122872 -0.159172 4 1 0 -0.817669 1.280745 1.300325 5 1 0 -1.247399 2.113674 -0.186494 6 1 0 -0.799726 -1.274816 1.277909 7 6 0 -1.411186 -0.030851 -0.290853 8 1 0 -1.850095 0.008739 -1.272181 9 1 0 1.247843 2.113422 0.186473 10 6 0 0.776232 1.226748 -0.219357 11 1 0 0.817929 1.280518 -1.300334 12 6 0 1.411190 -0.031129 0.290877 13 1 0 1.850113 0.008333 1.272203 14 6 0 1.222532 -1.196752 -0.297714 15 1 0 1.517293 -2.123174 0.159129 16 1 0 0.799447 -1.274917 -1.277921 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5711891 3.8625820 2.3991505 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7792747154 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.665885526 A.U. after 10 cycles Convg = 0.3347D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 22 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.00D-15 Conv= 1.00D-12. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000783062 0.007218862 -0.000404961 2 6 0.001722896 -0.022045641 0.003785388 3 1 0.000154579 -0.003412968 0.000309445 4 1 -0.000027136 0.000427622 0.000155616 5 1 -0.000229880 0.000349516 0.000000886 6 1 0.000320241 -0.000778875 0.000460756 7 6 0.001120576 -0.001068677 -0.000244186 8 1 -0.000009474 -0.000693094 -0.000300233 9 1 0.000230683 -0.000324166 0.000130168 10 6 0.000751710 -0.006878740 0.002247471 11 1 0.000019219 -0.000341227 0.000296106 12 6 -0.001100956 0.000903229 -0.000637830 13 1 0.000021811 0.000536471 -0.000532774 14 6 -0.001715555 0.021922336 -0.004458894 15 1 -0.000146868 0.003294468 -0.000945653 16 1 -0.000328784 0.000890883 0.000138693 ------------------------------------------------------------------- Cartesian Forces: Max 0.022045641 RMS 0.004883478 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.014271( 1) 3 H 2 0.000346( 2) 1 0.000016( 16) 4 H 1 -0.000099( 3) 2 -0.000316( 17) 3 -0.003119( 30) 0 5 H 1 -0.000277( 4) 2 0.000616( 18) 3 -0.000121( 31) 0 6 H 2 -0.000432( 5) 1 0.000958( 19) 4 0.001444( 32) 0 7 C 2 -0.017840( 6) 1 -0.027521( 20) 4 0.002529( 33) 0 8 H 7 0.000108( 7) 2 0.000774( 21) 1 0.001134( 34) 0 9 H 1 -0.000380( 8) 7 0.000037( 22) 2 0.000507( 35) 0 10 C 1 0.020618( 9) 7 0.119866( 23) 2 0.048451( 36) 0 11 H 10 -0.000100( 10) 1 -0.000771( 24) 7 -0.000447( 37) 0 12 C 10 0.009652( 11) 1 0.119237( 25) 7 -0.019595( 38) 0 13 H 12 0.000108( 12) 10 -0.000474( 26) 1 -0.001289( 39) 0 14 C 12 -0.002126( 13) 10 0.034038( 27) 1 0.050826( 40) 0 15 H 14 0.000347( 14) 12 -0.001539( 28) 10 -0.005716( 41) 0 16 H 14 -0.000433( 15) 12 0.000766( 29) 10 0.001319( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.119866176 RMS 0.029650163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 31 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.29215 B2 0.00099 0.39535 B3 0.00147 -0.00006 0.37308 B4 0.00684 0.00025 0.00397 0.37347 B5 -0.00182 0.00329 0.00061 -0.00014 0.40432 B6 -0.18007 0.00340 0.00448 -0.00715 0.00841 B7 0.00006 0.00125 -0.00029 0.00115 -0.00015 B8 0.00066 0.00007 0.00043 0.00063 0.00010 B9 0.03627 0.00045 0.00505 0.00422 -0.00366 B10 -0.00030 0.00003 -0.00084 0.00083 -0.00003 B11 -0.00996 0.00006 -0.00009 -0.00067 0.00118 B12 -0.00015 -0.00007 0.00041 0.00005 0.00010 B13 0.00660 -0.00024 0.00048 -0.00014 0.00166 B14 0.00012 0.00022 0.00003 0.00002 0.00038 B15 0.00124 0.00038 -0.00003 -0.00002 -0.00016 A1 0.01049 0.00027 0.00109 0.00113 -0.02119 A2 0.01048 -0.00086 -0.00330 -0.01696 0.00219 A3 0.08122 0.00228 -0.00830 0.00099 -0.00014 A4 0.00126 -0.02286 0.00134 -0.00060 -0.00208 A5 0.43576 -0.03471 0.02847 -0.00853 0.03522 A6 -0.00627 -0.00184 -0.00402 0.00117 0.00535 A7 -0.00640 -0.00024 0.00307 0.00236 -0.00057 A8 0.07934 0.00062 -0.01128 -0.01153 -0.00824 A9 -0.00319 0.00015 0.00360 -0.00060 -0.00021 A10 0.03768 0.00166 -0.00352 0.00483 -0.01331 A11 0.00036 0.00017 0.00099 -0.00017 0.00006 A12 -0.00417 0.00072 -0.00034 0.00023 0.00136 A13 0.00004 -0.00020 0.00007 0.00001 -0.00013 A14 0.00032 -0.00031 -0.00022 0.00006 -0.00007 D1 -0.00117 0.00082 0.01277 0.00425 -0.00283 D2 0.00056 -0.00018 -0.01355 -0.00434 0.00042 D3 0.01420 0.00198 -0.00222 -0.00040 -0.01101 D4 -0.00895 -0.00291 -0.00558 0.00974 0.01493 D5 -0.00233 -0.00068 0.00007 0.00032 0.00093 D6 -0.00050 -0.00006 -0.00064 -0.00021 -0.00014 D7 0.05928 0.00185 0.01208 -0.01313 -0.01900 D8 -0.00137 -0.00003 0.00066 0.00011 -0.00012 D9 0.00273 0.00057 -0.00165 0.00063 -0.00697 D10 0.00089 0.00013 -0.00054 0.00021 -0.00070 D11 -0.00104 0.00034 -0.00122 -0.00050 -0.00359 D12 -0.00046 -0.00020 0.00002 0.00027 -0.00060 D13 0.00127 0.00024 0.00014 0.00014 0.00007 B6 B7 B8 B9 B10 B6 0.83795 B7 0.01257 0.38896 B8 0.00003 0.00033 0.22113 B9 -0.03750 0.00019 -0.10715 0.32837 B10 0.00094 0.00041 -0.00046 0.00838 0.37308 B11 0.01390 -0.00026 -0.00597 0.04607 0.00505 B12 -0.00007 -0.00006 0.00086 0.00020 -0.00029 B13 -0.00826 -0.00005 -0.00027 -0.00627 0.00148 B14 -0.00041 -0.00007 -0.00039 0.00124 -0.00006 B15 0.00068 0.00010 0.00009 -0.00373 0.00061 A1 0.02629 -0.00205 -0.00003 -0.00018 0.00006 A2 0.02463 0.00455 0.00021 -0.00739 -0.00003 A3 -0.09356 -0.00112 0.00165 -0.02689 0.00005 A4 0.03863 0.00524 0.00015 0.00721 -0.00020 A5 -0.14445 0.04979 -0.00011 0.01323 0.00143 A6 0.01359 0.00467 -0.00031 -0.00024 -0.00083 A7 0.00099 -0.00109 0.64932 -0.20319 0.02352 A8 -0.07695 0.00216 -0.63357 0.41094 -0.02940 A9 0.00205 0.00090 0.00348 0.03050 -0.00423 A10 -0.03754 -0.00040 0.00564 0.25258 -0.00922 A11 0.00005 0.00003 0.00052 -0.00101 0.00393 A12 0.00681 0.00050 -0.00315 0.05696 -0.00422 A13 -0.00058 0.00027 0.00000 0.00109 0.00069 A14 -0.00117 0.00028 0.00004 0.00459 0.00161 D1 0.00120 0.00018 0.00207 -0.02120 0.00043 D2 0.00343 -0.00057 -0.00155 0.02174 -0.00041 D3 -0.01974 -0.00143 0.00096 0.01705 0.00019 D4 0.02967 0.00273 0.00047 -0.04162 -0.00429 D5 0.00220 0.00371 -0.00040 -0.00077 0.00070 D6 0.00068 0.00047 -0.03584 0.01762 -0.02844 D7 -0.05824 -0.00072 0.03488 0.07760 0.03049 D8 0.00045 0.00004 0.00733 -0.02143 -0.00400 D9 0.00759 0.00039 -0.01194 -0.00846 -0.01501 D10 -0.00151 0.00007 0.00037 0.00045 0.00072 D11 0.00303 0.00066 -0.00014 0.08807 -0.00072 D12 0.00349 0.00006 0.00038 0.00127 -0.00158 D13 -0.00367 0.00052 0.00027 0.01553 -0.00172 B11 B12 B13 B14 B15 B11 0.32306 B12 0.00467 0.38896 B13 0.02156 0.00738 0.71946 B14 -0.00051 0.00125 0.00584 0.39535 B15 0.00009 -0.00015 0.00490 0.00329 0.40431 A1 -0.00001 0.00025 -0.00119 -0.00014 0.00004 A2 -0.00013 -0.00014 -0.00127 -0.00006 -0.00008 A3 -0.00230 -0.00034 -0.00145 -0.00016 -0.00030 A4 0.00062 0.00036 -0.00145 -0.00027 -0.00006 A5 -0.01225 -0.00115 0.00657 -0.00067 0.00070 A6 -0.00003 -0.00005 -0.00072 -0.00020 0.00011 A7 0.05560 0.00300 0.00734 0.00340 -0.00119 A8 -0.03130 -0.00430 -0.00173 -0.00187 -0.01223 A9 -0.02721 -0.00233 0.00385 0.00028 -0.00150 A10 0.01176 -0.00082 -0.00778 -0.00057 -0.00986 A11 0.03517 -0.00361 -0.04232 0.00162 -0.00498 A12 0.06639 -0.02477 0.01060 0.00805 -0.01530 A13 0.00595 -0.00218 0.03964 0.00057 -0.02181 A14 -0.00124 0.00538 0.04122 -0.02293 -0.00068 D1 -0.00135 -0.00052 0.00023 -0.00020 -0.00046 D2 0.00131 0.00058 0.00119 0.00007 0.00012 D3 0.00177 0.00057 -0.00346 0.00032 0.00009 D4 0.00451 -0.00094 0.00191 -0.00026 0.00059 D5 -0.00069 -0.00006 0.00077 -0.00009 0.00068 D6 0.04797 -0.00211 0.01139 0.00207 0.00047 D7 -0.05822 0.00276 -0.00701 -0.00163 -0.00520 D8 0.03470 0.00397 -0.00165 -0.00078 0.00184 D9 0.00093 -0.00516 0.01824 0.00285 -0.00854 D10 0.00650 -0.00464 -0.00559 0.00104 -0.00198 D11 0.02814 0.00384 0.01841 0.00024 -0.01621 D12 -0.00157 -0.00031 -0.00078 0.00107 -0.00023 D13 0.00982 -0.00065 -0.00105 -0.00077 -0.00949 A1 A2 A3 A4 A5 A1 0.26595 A2 0.00114 0.27124 A3 0.00628 0.04318 0.27412 A4 0.11795 0.00103 -0.00079 0.27565 A5 -0.16868 0.18540 -0.07460 0.14246 2.49700 A6 -0.00395 -0.01992 0.00683 0.01818 -0.26850 A7 -0.00027 0.00030 -0.00758 -0.00022 -0.01010 A8 0.00330 0.02261 0.06941 0.02066 -0.01758 A9 0.00026 -0.00643 0.00624 -0.00037 -0.01189 A10 0.00279 0.00851 -0.02151 0.02471 -0.11192 A11 0.00014 -0.00083 0.00038 0.00031 -0.00306 A12 0.00112 -0.00098 -0.00245 0.00009 -0.01731 A13 0.00057 -0.00001 -0.00046 -0.00013 -0.00177 A14 -0.00051 -0.00005 -0.00001 -0.00081 0.00020 D1 0.00531 -0.07668 -0.00395 0.00884 -0.02628 D2 0.00123 0.07525 0.00213 0.00088 0.00618 D3 -0.00429 -0.00200 -0.00236 -0.00853 -0.00754 D4 -0.00085 0.08856 -0.03107 -0.00127 0.13030 D5 -0.00746 -0.00001 0.00116 0.00179 0.02523 D6 -0.00005 -0.00197 0.00218 -0.00006 0.00377 D7 -0.00044 -0.01347 0.08436 0.02490 -0.10719 D8 -0.00003 0.00225 0.00009 -0.00020 -0.00058 D9 -0.00354 0.00469 -0.00438 0.00522 0.00119 D10 -0.00043 0.00015 -0.00081 -0.00002 -0.00138 D11 0.00025 0.00033 -0.00101 0.00657 -0.03033 D12 0.00011 0.00028 -0.00143 0.00143 0.00330 D13 -0.00003 -0.00059 -0.00143 -0.00021 0.00380 A6 A7 A8 A9 A10 A6 0.29606 A7 0.00186 3.71991 A8 -0.00289 -3.76285 4.87370 A9 -0.00142 -0.06750 0.04838 0.26427 A10 -0.00140 -0.10135 0.75515 0.04477 1.05188 A11 0.00019 -0.00926 0.00780 -0.01280 -0.00987 A12 -0.00201 0.05171 0.07996 0.00747 0.09440 A13 0.00007 0.00699 -0.00573 0.00028 0.00110 A14 -0.00034 -0.00337 0.01813 0.00023 0.01128 D1 0.00086 -0.00809 0.06071 0.00417 -0.01645 D2 0.00016 0.00674 -0.05795 -0.00438 0.01386 D3 0.00097 -0.00326 0.07722 0.00103 0.07939 D4 -0.01207 -0.00047 -0.03628 -0.03353 -0.05266 D5 -0.01304 0.00042 -0.01251 0.00065 -0.00603 D6 -0.00180 -0.09813 0.11262 0.09401 -0.10766 D7 -0.00086 0.09755 0.21324 -0.06614 0.38166 D8 0.00047 -0.12834 0.14085 -0.01087 -0.06619 D9 0.00086 0.16401 -0.24634 0.07240 -0.08575 D10 -0.00002 -0.00507 0.01098 -0.00590 0.01013 D11 -0.00058 -0.01124 0.30926 -0.00262 0.30502 D12 0.00038 -0.00441 -0.00173 0.00252 0.00593 D13 0.00027 -0.00374 0.07149 0.00349 0.06770 A11 A12 A13 A14 D1 A11 0.29459 A12 0.14981 0.41537 A13 0.00344 0.02730 0.27115 A14 -0.01853 -0.01331 0.11977 0.27586 D1 -0.00130 -0.00092 -0.00006 0.00079 0.14393 D2 0.00106 0.00005 0.00030 -0.00003 -0.11423 D3 -0.00018 -0.00067 0.00001 -0.00004 -0.00995 D4 0.00006 0.00224 -0.00010 -0.00024 -0.07475 D5 0.00018 -0.00189 0.00037 -0.00001 0.01709 D6 -0.00688 0.03685 0.00677 0.00078 -0.00010 D7 0.00605 -0.01609 -0.00761 0.00107 0.07564 D8 0.01642 -0.00075 0.00047 0.00128 0.00146 D9 -0.02415 0.03688 0.00171 0.00055 0.00154 D10 0.01919 0.02207 0.00001 0.00065 -0.00028 D11 -0.01425 0.08792 -0.00057 0.01399 0.00094 D12 0.00527 -0.00659 -0.00736 -0.00314 -0.00064 D13 0.00744 0.02408 0.00532 0.00666 -0.00105 D2 D3 D4 D5 D6 D2 0.11389 D3 0.00021 0.15383 D4 0.05367 -0.14761 0.42690 D5 -0.00059 0.04717 -0.06748 0.09451 D6 0.00009 0.00008 0.00015 0.00071 0.54024 D7 -0.07584 0.08281 -0.30545 -0.00483 -0.54438 D8 -0.00135 -0.00047 -0.00069 -0.00017 0.16757 D9 0.00020 0.02914 -0.03342 -0.00110 0.18309 D10 0.00035 -0.00074 0.00136 -0.00093 -0.00171 D11 -0.00166 0.03427 -0.03314 -0.00332 0.00156 D12 0.00106 -0.00010 0.00111 -0.00030 -0.00571 D13 0.00109 -0.00074 0.00107 0.00057 -0.00171 D7 D8 D9 D10 D11 D7 1.02837 D8 -0.16536 0.24184 D9 -0.12545 -0.12527 0.29712 D10 0.00520 0.00268 -0.00270 0.10159 D11 0.15015 0.00637 0.05053 -0.09219 0.32657 D12 0.00268 -0.00218 0.00222 -0.03110 0.02945 D13 0.02940 -0.00086 0.02432 -0.04056 0.11130 D12 D13 D12 0.09305 D13 -0.01434 0.11032 ANGLE THETA= 127.34029 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 117 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.65919 -0.00002 0.00000 -0.00009 -0.00009 4.65909 B2 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 B3 2.04679 0.00001 0.00000 -0.00001 -0.00001 2.04678 B4 2.04694 0.00000 0.00000 -0.00001 -0.00001 2.04693 B5 2.02290 0.00001 0.00000 0.00001 0.00001 2.02291 B6 2.49323 0.00001 0.00000 0.00004 0.00004 2.49327 B7 2.03285 0.00000 0.00000 0.00000 0.00000 2.03285 B8 4.17574 0.00010 0.00000 0.00054 0.00054 4.17628 B9 3.04814 0.00045 0.00000 0.00073 0.00073 3.04887 B10 2.04679 0.00000 0.00000 -0.00001 -0.00001 2.04678 B11 2.83192 -0.00006 0.00000 -0.00014 -0.00014 2.83178 B12 2.03285 0.00000 0.00000 0.00000 0.00000 2.03285 B13 2.49323 0.00002 0.00000 0.00004 0.00004 2.49327 B14 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 B15 2.02290 0.00000 0.00000 0.00001 0.00001 2.02291 A1 2.65493 -0.00001 0.00000 -0.00002 -0.00002 2.65491 A2 1.58096 -0.00001 0.00000 0.00003 0.00003 1.58099 A3 2.40047 0.00000 0.00000 0.00009 0.00009 2.40056 A4 1.60015 0.00003 0.00000 0.00006 0.00006 1.60021 A5 0.54189 -0.00004 0.00000 -0.00002 -0.00002 0.54187 A6 2.09176 -0.00001 0.00000 -0.00002 -0.00002 2.09174 A7 2.37441 -0.00004 0.00000 -0.00013 -0.00013 2.37428 A8 1.89148 0.00008 0.00000 -0.00008 -0.00008 1.89140 A9 1.88440 -0.00002 0.00000 -0.00010 -0.00010 1.88430 A10 1.89148 0.00007 0.00000 -0.00008 -0.00008 1.89140 A11 2.04057 -0.00001 0.00000 -0.00001 -0.00001 2.04056 A12 2.12832 0.00002 0.00000 0.00000 0.00000 2.12832 A13 2.13292 -0.00002 0.00000 -0.00003 -0.00003 2.13289 A14 2.12884 0.00000 0.00000 0.00000 0.00000 2.12884 D1 2.84915 -0.00006 0.00000 -0.00030 -0.00030 2.84885 D2 0.77779 -0.00007 0.00000 -0.00056 -0.00056 0.77723 D3 -0.46070 0.00008 0.00000 0.00026 0.00026 -0.46044 D4 2.47242 0.00002 0.00000 0.00017 0.00017 2.47259 D5 2.90807 0.00000 0.00000 0.00003 0.00003 2.90811 D6 1.31225 0.00002 0.00000 0.00007 0.00007 1.31232 D7 1.34160 0.00003 0.00000 0.00003 0.00003 1.34163 D8 1.13748 -0.00002 0.00000 -0.00004 -0.00004 1.13744 D9 -0.97108 -0.00007 0.00000 -0.00005 -0.00005 -0.97113 D10 -1.57296 0.00000 0.00000 0.00000 0.00000 -1.57296 D11 1.34161 0.00004 0.00000 0.00003 0.00003 1.34164 D12 -2.93684 -0.00009 0.00000 -0.00024 -0.00024 -2.93709 D13 0.24634 0.00006 0.00000 0.00012 0.00012 0.24646 Item Value Threshold Pt 31 Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.000733 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in energy=-5.780232D-08 Optimization completed. -- Optimized point # 31 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4655 -DE/DX = 0.0143 ! ! B2 1.0742 -DE/DX = 0.0003 ! ! B3 1.0831 -DE/DX = -0.0001 ! ! B4 1.0832 -DE/DX = -0.0003 ! ! B5 1.0705 -DE/DX = -0.0004 ! ! B6 1.3194 -DE/DX = -0.0178 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.21 -DE/DX = -0.0004 ! ! B9 1.6134 -DE/DX = 0.0206 ! ! B10 1.0831 -DE/DX = -0.0001 ! ! B11 1.4985 -DE/DX = 0.0097 ! ! B12 1.0757 -DE/DX = 0.0001 ! ! B13 1.3194 -DE/DX = -0.0021 ! ! B14 1.0742 -DE/DX = 0.0003 ! ! B15 1.0705 -DE/DX = -0.0004 ! ! A1 152.1154 -DE/DX = 0.0 ! ! A2 90.5838 -DE/DX = -0.0003 ! ! A3 137.5418 -DE/DX = 0.0006 ! ! A4 91.6855 -DE/DX = 0.001 ! ! A5 31.0467 -DE/DX = -0.0275 ! ! A6 119.8481 -DE/DX = 0.0008 ! ! A7 136.0361 -DE/DX = 0.0 ! ! A8 108.3693 -DE/DX = 0.1199 ! ! A9 107.9622 -DE/DX = -0.0008 ! ! A10 108.369 -DE/DX = 0.1192 ! ! A11 116.9157 -DE/DX = -0.0005 ! ! A12 121.9439 -DE/DX = 0.034 ! ! A13 122.2055 -DE/DX = -0.0015 ! ! A14 121.9734 -DE/DX = 0.0008 ! ! D1 163.2273 -DE/DX = -0.0031 ! ! D2 44.5322 -DE/DX = -0.0001 ! ! D3 -26.3813 -DE/DX = 0.0014 ! ! D4 141.6692 -DE/DX = 0.0025 ! ! D5 166.6223 -DE/DX = 0.0011 ! ! D6 75.1907 -DE/DX = 0.0005 ! ! D7 76.8697 -DE/DX = 0.0485 ! ! D8 65.1705 -DE/DX = -0.0004 ! ! D9 -55.6417 -DE/DX = -0.0196 ! ! D10 -90.1238 -DE/DX = -0.0013 ! ! D11 76.8705 -DE/DX = 0.0508 ! ! D12 -168.2826 -DE/DX = -0.0057 ! ! D13 14.121 -DE/DX = 0.0013 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.35907 NET REACTION COORDINATE UP TO THIS POINT = 3.09499 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.467122( 1) 3 3 H 2 1.074157( 2) 1 152.134( 16) 4 4 H 1 1.083165( 3) 2 90.481( 17) 3 162.826( 30) 0 5 5 H 1 1.083268( 4) 2 137.320( 18) 3 44.471( 31) 0 6 6 H 2 1.070536( 5) 1 91.657( 19) 4 -26.702( 32) 0 7 7 C 2 1.319073( 6) 1 31.008( 20) 4 141.875( 33) 0 8 8 H 7 1.075737( 7) 2 119.859( 21) 1 167.085( 34) 0 9 9 H 1 2.205974( 8) 7 136.189( 22) 2 75.609( 35) 0 10 10 C 1 1.608032( 9) 7 108.472( 23) 2 77.240( 36) 0 11 11 H 10 1.083165( 10) 1 108.039( 24) 7 65.080( 37) 0 12 12 C 10 1.499372( 11) 1 108.471( 25) 7 -55.742( 38) 0 13 13 H 12 1.075735( 12) 10 116.898( 26) 1 -90.207( 39) 0 14 14 C 12 1.319071( 13) 10 122.040( 27) 1 77.241( 40) 0 15 15 H 14 1.074159( 14) 12 122.199( 28) 10 -168.610( 41) 0 16 16 H 14 1.070535( 15) 12 121.971( 29) 10 13.496( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.467122 3 1 0 0.502059 0.000000 3.416728 4 1 0 -1.034831 -0.319828 -0.009092 5 1 0 0.524032 -0.514446 -0.796370 6 1 0 -1.055329 0.177115 2.498071 7 6 0 0.634603 -0.242974 1.336549 8 1 0 1.694686 -0.425583 1.345968 9 1 0 -0.460806 1.760396 -1.246990 10 6 0 0.035816 1.579111 -0.301481 11 1 0 1.072282 1.879017 -0.396563 12 6 0 -0.637574 2.294386 0.831235 13 1 0 -1.696380 2.461433 0.740501 14 6 0 -0.038879 2.489349 1.990330 15 1 0 -0.569409 2.836799 2.857298 16 1 0 1.013991 2.342250 2.116313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.467122 0.000000 3 H 3.453418 1.074157 0.000000 4 H 1.083165 2.702739 3.768363 0.000000 5 H 1.083268 3.345093 4.244447 1.757196 0.000000 6 H 2.717618 1.070536 1.816798 2.556020 3.718331 7 C 1.499374 1.319073 2.098511 2.145615 2.152967 8 H 2.205609 2.076071 2.427247 3.049202 2.442937 9 H 2.205974 4.135936 5.077043 2.487817 2.519499 10 C 1.608032 3.187481 4.066454 2.199488 2.205959 11 H 2.199489 3.589036 4.289177 3.070012 2.487788 12 C 2.522233 2.889088 3.639745 2.774541 3.447893 13 H 3.079724 3.452185 4.248997 2.955495 4.018465 14 C 3.187442 2.534896 2.919603 3.589023 4.135862 15 H 4.066424 2.919571 3.083575 4.289185 5.076983 16 H 3.315583 2.576311 2.727506 3.975132 4.109074 6 7 8 9 10 6 H 0.000000 7 C 2.093198 0.000000 8 H 3.041903 1.075737 0.000000 9 H 4.109224 3.447911 4.018467 0.000000 10 C 3.315672 2.522238 3.079730 1.083275 0.000000 11 H 3.975186 2.774542 2.955500 1.757173 1.083165 12 C 2.726847 2.883049 3.619754 2.153001 1.499372 13 H 2.952644 3.619748 4.494528 2.442993 2.205611 14 C 2.576314 2.889048 3.452141 3.345092 2.467085 15 H 2.727468 3.639688 4.248927 4.244481 3.453398 16 H 3.019211 2.726783 2.952571 3.718250 2.717523 11 12 13 14 15 11 H 0.000000 12 C 2.145606 0.000000 13 H 3.049198 1.075735 0.000000 14 C 2.702673 1.319071 2.076093 0.000000 15 H 3.768303 2.098521 2.427301 1.074159 0.000000 16 H 2.555880 2.093175 3.041903 1.070535 1.816809 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.1345 C2-C1-H4= 90.4809 C2-C1-H5=137.3203 H4-C1-H5=108.4072 C1-C2-H6= 91.6566 H3-C2-H6=115.7981 C1-C2-C7= 31.0078 H3-C2-C7=122.1982 H6-C2-C7=121.9729 C2-C7-H8=119.8586 C2-C1-H9=124.4217 H4-C1-H9= 91.7947 H5-C1-H9= 93.6959 C2-C1-C10=100.806 H4-C1-C10=108.0392 H5-C1-C10=108.5273 H9-C1-C10= 27.7498 C1-C10-H11=108.0393 C1-C10-C12=108.4713 H11-C10-C12=111.345 C10-C12-H13=116.8981 C10-C12-C14=122.0396 H13-C12-C14=119.861 C12-C14-H15=122.1993 C12-C14-H16=121.9708 H15-C14-H16=115.7991 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773639 1.226471 0.218389 2 6 0 -1.232030 -1.196381 0.298140 3 1 0 -1.534024 -2.121191 -0.157206 4 1 0 -0.817067 1.279527 1.299382 5 1 0 -1.245567 2.113340 -0.186848 6 1 0 -0.805561 -1.276367 1.276799 7 6 0 -1.411555 -0.030623 -0.292395 8 1 0 -1.851934 0.010827 -1.272986 9 1 0 1.246072 2.113087 0.186788 10 6 0 0.773938 1.226289 -0.218385 11 1 0 0.817380 1.279307 -1.299379 12 6 0 1.411558 -0.030944 0.292419 13 1 0 1.851939 0.010407 1.273011 14 6 0 1.231734 -1.196636 -0.298152 15 1 0 1.533486 -2.121548 0.157151 16 1 0 0.805243 -1.276445 -1.276815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5728167 3.8445578 2.3928643 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6504158606 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.666960116 A.U. after 10 cycles Convg = 0.3216D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 22 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.34D-15 Conv= 1.00D-12. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000824884 0.006253115 -0.000171776 2 6 0.001908365 -0.021201308 0.003631713 3 1 0.000189123 -0.003293505 0.000295988 4 1 -0.000039733 0.000375251 0.000169139 5 1 -0.000241238 0.000285266 0.000007829 6 1 0.000329930 -0.000801760 0.000467614 7 6 0.001071657 -0.001337532 -0.000167411 8 1 0.000003518 -0.000674689 -0.000296133 9 1 0.000235980 -0.000262615 0.000126429 10 6 0.000794758 -0.005869360 0.002164988 11 1 0.000034317 -0.000287125 0.000299084 12 6 -0.001056340 0.001173666 -0.000686800 13 1 0.000008702 0.000518545 -0.000521628 14 6 -0.001896917 0.021036490 -0.004504187 15 1 -0.000178000 0.003168480 -0.000946845 16 1 -0.000339240 0.000917083 0.000131996 ------------------------------------------------------------------- Cartesian Forces: Max 0.021201308 RMS 0.004663347 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.013876( 1) 3 H 2 0.000350( 2) 1 -0.000059( 16) 4 H 1 -0.000074( 3) 2 -0.000345( 17) 3 -0.003077( 30) 0 5 H 1 -0.000258( 4) 2 0.000549( 18) 3 -0.000048( 31) 0 6 H 2 -0.000444( 5) 1 0.000972( 19) 4 0.001489( 32) 0 7 C 2 -0.017314( 6) 1 -0.026525( 20) 4 0.002346( 33) 0 8 H 7 0.000115( 7) 2 0.000756( 21) 1 0.001103( 34) 0 9 H 1 -0.000330( 8) 7 -0.000101( 22) 2 0.000508( 35) 0 10 C 1 0.020989( 9) 7 0.116458( 23) 2 0.046683( 36) 0 11 H 10 -0.000073( 10) 1 -0.000677( 24) 7 -0.000470( 37) 0 12 C 10 0.009415( 11) 1 0.115812( 25) 7 -0.019711( 38) 0 13 H 12 0.000116( 12) 10 -0.000463( 26) 1 -0.001250( 39) 0 14 C 12 -0.002057( 13) 10 0.032958( 27) 1 0.049051( 40) 0 15 H 14 0.000349( 14) 12 -0.001512( 28) 10 -0.005510( 41) 0 16 H 14 -0.000444( 15) 12 0.000793( 29) 10 0.001354( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.116457776 RMS 0.028794529 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 32 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.29130 B2 0.00099 0.39534 B3 0.00148 -0.00007 0.37293 B4 0.00684 0.00025 0.00398 0.37325 B5 -0.00185 0.00329 0.00061 -0.00014 0.40419 B6 -0.18021 0.00342 0.00444 -0.00714 0.00847 B7 0.00006 0.00125 -0.00029 0.00115 -0.00015 B8 0.00067 0.00008 0.00043 0.00063 0.00010 B9 0.03569 0.00046 0.00514 0.00431 -0.00364 B10 -0.00028 0.00003 -0.00085 0.00083 -0.00003 B11 -0.00934 0.00006 -0.00007 -0.00067 0.00114 B12 -0.00014 -0.00007 0.00040 0.00006 0.00010 B13 0.00626 -0.00023 0.00046 -0.00014 0.00167 B14 0.00013 0.00020 0.00003 0.00002 0.00036 B15 0.00120 0.00036 -0.00003 -0.00002 -0.00016 A1 0.01029 0.00033 0.00108 0.00113 -0.02120 A2 0.01044 -0.00087 -0.00333 -0.01689 0.00219 A3 0.08111 0.00227 -0.00816 0.00093 -0.00015 A4 0.00118 -0.02285 0.00135 -0.00060 -0.00199 A5 0.43446 -0.03475 0.02850 -0.00844 0.03535 A6 -0.00631 -0.00184 -0.00401 0.00117 0.00534 A7 -0.00648 -0.00024 0.00309 0.00241 -0.00056 A8 0.07895 0.00074 -0.01135 -0.01163 -0.00828 A9 -0.00306 0.00015 0.00365 -0.00062 -0.00021 A10 0.03746 0.00172 -0.00349 0.00492 -0.01328 A11 0.00035 0.00017 0.00100 -0.00016 0.00006 A12 -0.00367 0.00071 -0.00031 0.00024 0.00131 A13 0.00005 -0.00019 0.00007 0.00001 -0.00012 A14 0.00033 -0.00030 -0.00022 0.00005 -0.00008 D1 -0.00128 0.00076 0.01287 0.00420 -0.00279 D2 0.00090 -0.00018 -0.01364 -0.00430 0.00042 D3 0.01385 0.00197 -0.00222 -0.00041 -0.01070 D4 -0.00878 -0.00285 -0.00582 0.00988 0.01457 D5 -0.00241 -0.00065 0.00005 0.00034 0.00092 D6 -0.00045 -0.00006 -0.00065 -0.00019 -0.00014 D7 0.05826 0.00187 0.01227 -0.01327 -0.01874 D8 -0.00139 -0.00003 0.00066 0.00012 -0.00011 D9 0.00246 0.00060 -0.00164 0.00063 -0.00678 D10 0.00085 0.00013 -0.00054 0.00022 -0.00068 D11 -0.00065 0.00040 -0.00120 -0.00049 -0.00357 D12 -0.00044 -0.00020 0.00002 0.00029 -0.00061 D13 0.00118 0.00026 0.00013 0.00014 0.00009 B6 B7 B8 B9 B10 B6 0.83998 B7 0.01256 0.38896 B8 0.00002 0.00034 0.22171 B9 -0.03684 0.00020 -0.10745 0.33107 B10 0.00090 0.00040 -0.00045 0.00847 0.37293 B11 0.01310 -0.00025 -0.00592 0.04561 0.00505 B12 -0.00007 -0.00006 0.00086 0.00022 -0.00029 B13 -0.00754 -0.00005 -0.00029 -0.00615 0.00147 B14 -0.00040 -0.00007 -0.00039 0.00125 -0.00007 B15 0.00072 0.00010 0.00009 -0.00371 0.00061 A1 0.02659 -0.00206 -0.00002 -0.00023 0.00006 A2 0.02485 0.00455 0.00024 -0.00767 -0.00005 A3 -0.09352 -0.00112 0.00168 -0.02727 0.00005 A4 0.03884 0.00525 0.00015 0.00701 -0.00020 A5 -0.14426 0.04982 -0.00006 0.01387 0.00145 A6 0.01362 0.00466 -0.00032 -0.00020 -0.00085 A7 0.00107 -0.00109 0.64728 -0.20251 0.02365 A8 -0.07663 0.00220 -0.63133 0.40293 -0.02949 A9 0.00185 0.00090 0.00349 0.03063 -0.00407 A10 -0.03750 -0.00038 0.00575 0.24550 -0.00918 A11 0.00006 0.00003 0.00053 -0.00101 0.00393 A12 0.00617 0.00052 -0.00310 0.05551 -0.00426 A13 -0.00058 0.00026 0.00000 0.00108 0.00069 A14 -0.00115 0.00029 0.00004 0.00460 0.00160 D1 0.00130 0.00019 0.00209 -0.02127 0.00045 D2 0.00303 -0.00058 -0.00156 0.02189 -0.00043 D3 -0.01884 -0.00138 0.00097 0.01625 0.00018 D4 0.02907 0.00263 0.00044 -0.04088 -0.00435 D5 0.00210 0.00361 -0.00041 -0.00071 0.00070 D6 0.00059 0.00046 -0.03486 0.01736 -0.02827 D7 -0.05745 -0.00074 0.03394 0.07432 0.03040 D8 0.00048 0.00004 0.00734 -0.02153 -0.00403 D9 0.00787 0.00036 -0.01201 -0.00840 -0.01495 D10 -0.00144 0.00007 0.00032 0.00044 0.00071 D11 0.00248 0.00065 -0.00017 0.08482 -0.00071 D12 0.00313 0.00006 0.00039 0.00143 -0.00157 D13 -0.00337 0.00050 0.00026 0.01481 -0.00173 B11 B12 B13 B14 B15 B11 0.32224 B12 0.00466 0.38897 B13 0.02102 0.00738 0.72080 B14 -0.00051 0.00125 0.00586 0.39534 B15 0.00006 -0.00015 0.00493 0.00329 0.40419 A1 0.00000 0.00024 -0.00107 -0.00013 0.00004 A2 -0.00013 -0.00014 -0.00125 -0.00006 -0.00007 A3 -0.00234 -0.00035 -0.00146 -0.00016 -0.00030 A4 0.00060 0.00036 -0.00137 -0.00026 -0.00006 A5 -0.01183 -0.00116 0.00646 -0.00067 0.00067 A6 0.00000 -0.00005 -0.00072 -0.00020 0.00010 A7 0.05538 0.00301 0.00730 0.00339 -0.00119 A8 -0.03085 -0.00429 -0.00240 -0.00181 -0.01221 A9 -0.02716 -0.00233 0.00377 0.00028 -0.00149 A10 0.01194 -0.00078 -0.00847 -0.00044 -0.00990 A11 0.03518 -0.00367 -0.04234 0.00163 -0.00499 A12 0.06594 -0.02480 0.00989 0.00806 -0.01535 A13 0.00590 -0.00219 0.03970 0.00060 -0.02179 A14 -0.00121 0.00538 0.04129 -0.02292 -0.00068 D1 -0.00141 -0.00052 0.00009 -0.00020 -0.00046 D2 0.00136 0.00058 0.00116 0.00008 0.00012 D3 0.00168 0.00055 -0.00320 0.00034 0.00012 D4 0.00456 -0.00092 0.00187 -0.00027 0.00058 D5 -0.00067 -0.00006 0.00075 -0.00009 0.00066 D6 0.04788 -0.00210 0.01123 0.00205 0.00046 D7 -0.05762 0.00273 -0.00728 -0.00155 -0.00516 D8 0.03470 0.00396 -0.00164 -0.00079 0.00184 D9 0.00068 -0.00517 0.01822 0.00287 -0.00835 D10 0.00649 -0.00451 -0.00531 0.00100 -0.00194 D11 0.02761 0.00368 0.01771 0.00030 -0.01602 D12 -0.00119 -0.00030 -0.00071 0.00098 -0.00029 D13 0.00959 -0.00062 -0.00076 -0.00067 -0.00922 A1 A2 A3 A4 A5 A1 0.26623 A2 0.00111 0.27149 A3 0.00626 0.04222 0.27473 A4 0.11793 0.00104 -0.00080 0.27579 A5 -0.16909 0.18632 -0.07482 0.14295 2.49543 A6 -0.00391 -0.01992 0.00680 0.01818 -0.26894 A7 -0.00030 0.00027 -0.00758 -0.00022 -0.01039 A8 0.00283 0.02313 0.07012 0.02007 -0.01255 A9 0.00025 -0.00657 0.00627 -0.00037 -0.01183 A10 0.00243 0.00841 -0.02171 0.02401 -0.10723 A11 0.00014 -0.00084 0.00036 0.00031 -0.00306 A12 0.00110 -0.00098 -0.00245 0.00008 -0.01627 A13 0.00056 -0.00002 -0.00048 -0.00013 -0.00178 A14 -0.00047 -0.00005 -0.00002 -0.00078 0.00024 D1 0.00529 -0.07693 -0.00386 0.00872 -0.02568 D2 0.00124 0.07549 0.00198 0.00087 0.00605 D3 -0.00440 -0.00202 -0.00240 -0.00828 -0.00702 D4 -0.00074 0.08906 -0.03078 -0.00137 0.12911 D5 -0.00731 -0.00008 0.00112 0.00173 0.02370 D6 -0.00005 -0.00199 0.00217 -0.00007 0.00381 D7 -0.00065 -0.01418 0.08533 0.02413 -0.10449 D8 -0.00003 0.00231 0.00008 -0.00020 -0.00057 D9 -0.00346 0.00468 -0.00442 0.00489 0.00110 D10 -0.00044 0.00014 -0.00083 -0.00005 -0.00129 D11 0.00010 0.00031 -0.00099 0.00628 -0.02885 D12 0.00009 0.00027 -0.00147 0.00136 0.00296 D13 -0.00004 -0.00059 -0.00145 -0.00022 0.00375 A6 A7 A8 A9 A10 A6 0.29621 A7 0.00190 3.69813 A8 -0.00286 -3.74101 4.82823 A9 -0.00141 -0.06793 0.04888 0.26520 A10 -0.00128 -0.10141 0.73333 0.04514 1.02873 A11 0.00019 -0.00927 0.00780 -0.01282 -0.00978 A12 -0.00194 0.05132 0.07690 0.00756 0.09104 A13 0.00006 0.00695 -0.00578 0.00028 0.00105 A14 -0.00033 -0.00338 0.01834 0.00023 0.01149 D1 0.00079 -0.00809 0.06158 0.00415 -0.01611 D2 0.00018 0.00673 -0.05785 -0.00435 0.01402 D3 0.00098 -0.00325 0.07419 0.00100 0.07568 D4 -0.01190 -0.00040 -0.03417 -0.03352 -0.04951 D5 -0.01241 0.00042 -0.01226 0.00065 -0.00577 D6 -0.00181 -0.09352 0.10755 0.09372 -0.10746 D7 -0.00084 0.09290 0.20624 -0.06576 0.36993 D8 0.00049 -0.12884 0.14110 -0.01098 -0.06647 D9 0.00082 0.16364 -0.24707 0.07256 -0.08673 D10 -0.00001 -0.00492 0.01056 -0.00577 0.00990 D11 -0.00055 -0.01103 0.29786 -0.00244 0.29329 D12 0.00037 -0.00451 -0.00070 0.00253 0.00779 D13 0.00025 -0.00376 0.06825 0.00345 0.06505 A11 A12 A13 A14 D1 A11 0.29476 A12 0.15015 0.41417 A13 0.00342 0.02719 0.27123 A14 -0.01850 -0.01320 0.11977 0.27600 D1 -0.00132 -0.00083 -0.00009 0.00075 0.14498 D2 0.00109 0.00006 0.00030 -0.00003 -0.11549 D3 -0.00016 -0.00074 -0.00002 -0.00006 -0.00999 D4 0.00009 0.00215 -0.00004 -0.00018 -0.07490 D5 0.00017 -0.00180 0.00038 0.00002 0.01710 D6 -0.00685 0.03660 0.00673 0.00074 -0.00013 D7 0.00600 -0.01641 -0.00762 0.00119 0.07616 D8 0.01638 -0.00073 0.00046 0.00128 0.00146 D9 -0.02408 0.03639 0.00164 0.00056 0.00138 D10 0.01865 0.02134 0.00005 0.00061 -0.00027 D11 -0.01362 0.08521 -0.00075 0.01419 0.00113 D12 0.00511 -0.00557 -0.00699 -0.00276 -0.00065 D13 0.00720 0.02338 0.00474 0.00646 -0.00106 D2 D3 D4 D5 D6 D2 0.11514 D3 0.00019 0.15241 D4 0.05408 -0.14610 0.42537 D5 -0.00054 0.04736 -0.06763 0.09454 D6 0.00012 0.00005 0.00020 0.00071 0.53562 D7 -0.07620 0.07910 -0.30274 -0.00463 -0.53971 D8 -0.00136 -0.00047 -0.00072 -0.00015 0.16653 D9 0.00011 0.02750 -0.03158 -0.00110 0.18249 D10 0.00035 -0.00074 0.00138 -0.00090 -0.00168 D11 -0.00163 0.03243 -0.03158 -0.00321 0.00164 D12 0.00107 -0.00012 0.00114 -0.00029 -0.00574 D13 0.00108 -0.00074 0.00111 0.00057 -0.00176 D7 D8 D9 D10 D11 D7 1.01456 D8 -0.16431 0.24170 D9 -0.12883 -0.12520 0.29521 D10 0.00501 0.00262 -0.00260 0.10164 D11 0.14323 0.00626 0.04661 -0.09263 0.31706 D12 0.00308 -0.00217 0.00172 -0.03123 0.02992 D13 0.02784 -0.00088 0.02290 -0.04078 0.10825 D12 D13 D12 0.09254 D13 -0.01439 0.10929 ANGLE THETA= 126.24023 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 118 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.66219 -0.00001 0.00000 -0.00007 -0.00007 4.66212 B2 2.02986 0.00001 0.00000 0.00001 0.00001 2.02988 B3 2.04689 0.00001 0.00000 0.00000 0.00000 2.04689 B4 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 B5 2.02302 -0.00001 0.00000 -0.00002 -0.00002 2.02300 B6 2.49269 -0.00002 0.00000 0.00000 0.00000 2.49268 B7 2.03285 0.00001 0.00000 0.00001 0.00001 2.03286 B8 4.16869 0.00007 0.00000 0.00039 0.00039 4.16907 B9 3.03874 0.00031 0.00000 0.00049 0.00049 3.03923 B10 2.04688 0.00001 0.00000 0.00000 0.00000 2.04689 B11 2.83340 -0.00002 0.00000 -0.00007 -0.00007 2.83334 B12 2.03285 0.00001 0.00000 0.00001 0.00001 2.03286 B13 2.49268 -0.00001 0.00000 0.00000 0.00000 2.49268 B14 2.02987 0.00001 0.00000 0.00001 0.00001 2.02987 B15 2.02302 -0.00001 0.00000 -0.00001 -0.00001 2.02300 A1 2.65525 -0.00001 0.00000 -0.00001 -0.00001 2.65524 A2 1.57919 0.00000 0.00000 0.00002 0.00002 1.57921 A3 2.39669 0.00000 0.00000 0.00005 0.00005 2.39674 A4 1.59971 0.00002 0.00000 0.00003 0.00003 1.59974 A5 0.54119 -0.00001 0.00000 0.00000 0.00000 0.54119 A6 2.09193 0.00000 0.00000 0.00000 0.00000 2.09192 A7 2.37694 -0.00004 0.00000 -0.00009 -0.00009 2.37685 A8 1.89319 0.00006 0.00000 -0.00004 -0.00004 1.89314 A9 1.88564 0.00000 0.00000 -0.00005 -0.00005 1.88560 A10 1.89318 0.00006 0.00000 -0.00004 -0.00004 1.89314 A11 2.04026 -0.00001 0.00000 -0.00001 -0.00001 2.04025 A12 2.12999 0.00001 0.00000 -0.00001 -0.00001 2.12998 A13 2.13278 0.00000 0.00000 -0.00001 -0.00001 2.13277 A14 2.12879 0.00000 0.00000 0.00001 0.00001 2.12880 D1 2.84184 -0.00003 0.00000 -0.00009 -0.00009 2.84175 D2 0.77617 -0.00001 0.00000 -0.00019 -0.00019 0.77598 D3 -0.46603 0.00005 0.00000 0.00015 0.00015 -0.46588 D4 2.47618 -0.00001 0.00000 0.00006 0.00006 2.47624 D5 2.91619 -0.00002 0.00000 -0.00004 -0.00004 2.91615 D6 1.31962 0.00001 0.00000 0.00003 0.00003 1.31965 D7 1.34809 0.00000 0.00000 -0.00001 -0.00001 1.34809 D8 1.13587 -0.00002 0.00000 -0.00004 -0.00004 1.13583 D9 -0.97288 -0.00005 0.00000 -0.00003 -0.00003 -0.97291 D10 -1.57440 0.00001 0.00000 0.00003 0.00003 -1.57437 D11 1.34810 0.00001 0.00000 0.00000 0.00000 1.34810 D12 -2.94280 -0.00002 0.00000 -0.00008 -0.00008 -2.94287 D13 0.23555 0.00005 0.00000 0.00012 0.00012 0.23567 Item Value Threshold Pt 32 Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000490 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in energy=-2.545800D-08 Optimization completed. -- Optimized point # 32 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4671 -DE/DX = 0.0139 ! ! B2 1.0742 -DE/DX = 0.0004 ! ! B3 1.0832 -DE/DX = -0.0001 ! ! B4 1.0833 -DE/DX = -0.0003 ! ! B5 1.0705 -DE/DX = -0.0004 ! ! B6 1.3191 -DE/DX = -0.0173 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.2062 -DE/DX = -0.0003 ! ! B9 1.6083 -DE/DX = 0.021 ! ! B10 1.0832 -DE/DX = -0.0001 ! ! B11 1.4993 -DE/DX = 0.0094 ! ! B12 1.0757 -DE/DX = 0.0001 ! ! B13 1.3191 -DE/DX = -0.0021 ! ! B14 1.0742 -DE/DX = 0.0003 ! ! B15 1.0705 -DE/DX = -0.0004 ! ! A1 152.1338 -DE/DX = -0.0001 ! ! A2 90.4819 -DE/DX = -0.0003 ! ! A3 137.3234 -DE/DX = 0.0005 ! ! A4 91.6586 -DE/DX = 0.001 ! ! A5 31.0076 -DE/DX = -0.0265 ! ! A6 119.8584 -DE/DX = 0.0008 ! ! A7 136.1836 -DE/DX = -0.0001 ! ! A8 108.4692 -DE/DX = 0.1165 ! ! A9 108.0367 -DE/DX = -0.0007 ! ! A10 108.4689 -DE/DX = 0.1158 ! ! A11 116.8978 -DE/DX = -0.0005 ! ! A12 122.0391 -DE/DX = 0.033 ! ! A13 122.1988 -DE/DX = -0.0015 ! ! A14 121.9712 -DE/DX = 0.0008 ! ! D1 162.8206 -DE/DX = -0.0031 ! ! D2 44.4605 -DE/DX = 0.0 ! ! D3 -26.693 -DE/DX = 0.0015 ! ! D4 141.8781 -DE/DX = 0.0023 ! ! D5 167.0831 -DE/DX = 0.0011 ! ! D6 75.6104 -DE/DX = 0.0005 ! ! D7 77.2396 -DE/DX = 0.0467 ! ! D8 65.0781 -DE/DX = -0.0005 ! ! D9 -55.7439 -DE/DX = -0.0197 ! ! D10 -90.2046 -DE/DX = -0.0013 ! ! D11 77.2404 -DE/DX = 0.0491 ! ! D12 -168.6141 -DE/DX = -0.0055 ! ! D13 13.5027 -DE/DX = 0.0014 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 3.33441 NET REACTION COORDINATE UP TO THIS POINT = 3.19498 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.468646( 1) 3 3 H 2 1.074198( 2) 1 152.152( 16) 4 4 H 1 1.083240( 3) 2 90.381( 17) 3 162.416( 30) 0 5 5 H 1 1.083335( 4) 2 137.107( 18) 3 44.394( 31) 0 6 6 H 2 1.070517( 5) 1 91.634( 19) 4 -27.000( 32) 0 7 7 C 2 1.318731( 6) 1 30.969( 20) 4 142.085( 33) 0 8 8 H 7 1.075788( 7) 2 119.870( 21) 1 167.538( 34) 0 9 9 H 1 2.202523( 8) 7 136.327( 22) 2 76.029( 35) 0 10 10 C 1 1.603382( 9) 7 108.568( 23) 2 77.607( 36) 0 11 11 H 10 1.083247( 10) 1 108.111( 24) 7 64.983( 37) 0 12 12 C 10 1.500159( 11) 1 108.568( 25) 7 -55.846( 38) 0 13 13 H 12 1.075791( 12) 10 116.879( 26) 1 -90.282( 39) 0 14 14 C 12 1.318734( 13) 10 122.134( 27) 1 77.608( 40) 0 15 15 H 14 1.074186( 14) 12 122.193( 28) 10 -168.943( 41) 0 16 16 H 14 1.070520( 15) 12 121.971( 29) 10 12.892( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.468646 3 1 0 0.501790 0.000000 3.418439 4 1 0 -1.032605 -0.327238 -0.007198 5 1 0 0.526875 -0.515840 -0.793680 6 1 0 -1.055662 0.175076 2.499163 7 6 0 0.636311 -0.235774 1.337907 8 1 0 1.697162 -0.414174 1.347237 9 1 0 -0.469977 1.748151 -1.254670 10 6 0 0.026441 1.573338 -0.307801 11 1 0 1.060854 1.880476 -0.403097 12 6 0 -0.652990 2.292213 0.820059 13 1 0 -1.712360 2.453950 0.725711 14 6 0 -0.056617 2.504620 1.976900 15 1 0 -0.590004 2.859614 2.839080 16 1 0 0.996252 2.360948 2.106656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.468646 0.000000 3 H 3.455072 1.074198 0.000000 4 H 1.083240 2.702436 3.767817 0.000000 5 H 1.083335 3.344616 4.243662 1.756730 0.000000 6 H 2.718619 1.070517 1.816970 2.556305 3.718145 7 C 1.500159 1.318731 2.098166 2.145449 2.152690 8 H 2.206116 2.075923 2.427001 3.048554 2.442014 9 H 2.202523 4.140048 5.083141 2.485956 2.516323 10 C 1.603382 3.191356 4.072618 2.196391 2.202539 11 H 2.196381 3.592842 4.295682 3.068112 2.485965 12 C 2.520542 2.898012 3.652305 2.773082 3.446940 13 H 3.079075 3.462928 4.263229 2.955373 4.017757 14 C 3.191310 2.553065 2.943293 3.592856 4.140019 15 H 4.072576 2.943250 3.115295 4.295722 5.083115 16 H 3.317317 2.587978 2.745787 3.976303 4.111955 6 7 8 9 10 6 H 0.000000 7 C 2.092865 0.000000 8 H 3.041742 1.075788 0.000000 9 H 4.112038 3.446925 4.017719 0.000000 10 C 3.317398 2.520553 3.079069 1.083306 0.000000 11 H 3.976323 2.773058 2.955331 1.756739 1.083247 12 C 2.731995 2.884646 3.622935 2.152673 1.500159 13 H 2.961359 3.622935 4.498586 2.442044 2.206140 14 C 2.587976 2.897969 3.462886 3.344572 2.468612 15 H 2.745747 3.652232 4.263146 4.243649 3.455050 16 H 3.023648 2.731941 2.961300 3.718046 2.718541 11 12 13 14 15 11 H 0.000000 12 C 2.145437 0.000000 13 H 3.048573 1.075791 0.000000 14 C 2.702348 1.318734 2.075940 0.000000 15 H 3.767726 2.098180 2.427052 1.074186 0.000000 16 H 2.556147 2.092858 3.041749 1.070520 1.816954 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.1518 C2-C1-H4= 90.3807 C2-C1-H5=137.107 H4-C1-H5=108.3547 C1-C2-H6= 91.6335 H3-C2-H6=115.8135 C1-C2-C7= 30.9691 H3-C2-C7=122.1911 H6-C2-C7=121.972 C2-C7-H8=119.8698 C2-C1-H9=124.7259 H4-C1-H9= 91.867 H5-C1-H9= 93.6904 C2-C1-C10=101.0678 H4-C1-C10=108.112 H5-C1-C10=108.5768 H9-C1-C10= 27.7892 C1-C10-H11=108.1109 C1-C10-C12=108.5676 H11-C10-C12=111.2697 C10-C12-H13=116.8785 C10-C12-C14=122.1337 H13-C12-C14=119.8709 C12-C14-H15=122.1932 C12-C14-H16=121.9708 H15-C14-H16=115.8126 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771506 1.225979 0.217456 2 6 0 -1.241270 -1.196204 0.298488 3 1 0 -1.550114 -2.119504 -0.155421 4 1 0 -0.816721 1.278249 1.298489 5 1 0 -1.243977 2.112983 -0.187031 6 1 0 -0.811605 -1.277948 1.275582 7 6 0 -1.412051 -0.030472 -0.293925 8 1 0 -1.853774 0.012904 -1.273884 9 1 0 1.244394 2.112729 0.186992 10 6 0 0.771764 1.225829 -0.217460 11 1 0 0.816967 1.278021 -1.298504 12 6 0 1.412056 -0.030737 0.293953 13 1 0 1.853784 0.012536 1.273917 14 6 0 1.241018 -1.196418 -0.298494 15 1 0 1.549642 -2.119808 0.155353 16 1 0 0.811337 -1.278017 -1.275596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5747188 3.8260075 2.3864027 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5175951949 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.667988590 A.U. after 10 cycles Convg = 0.3144D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.90D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000881097 0.005308034 0.000075193 2 6 0.002104244 -0.020348278 0.003597622 3 1 0.000203200 -0.003185272 0.000245898 4 1 -0.000044164 0.000353431 0.000185628 5 1 -0.000231645 0.000237008 0.000014445 6 1 0.000274041 -0.000816050 0.000475747 7 6 0.001118075 -0.001602340 -0.000209828 8 1 -0.000019063 -0.000651167 -0.000285413 9 1 0.000223250 -0.000209339 0.000092208 10 6 0.000852491 -0.004885941 0.002121583 11 1 0.000029341 -0.000257139 0.000302785 12 6 -0.001095934 0.001398306 -0.000829743 13 1 0.000035847 0.000494500 -0.000509599 14 6 -0.002085256 0.020186557 -0.004423804 15 1 -0.000197068 0.003043757 -0.000975910 16 1 -0.000286261 0.000933933 0.000123189 ------------------------------------------------------------------- Cartesian Forces: Max 0.020348278 RMS 0.004454834 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.013457( 1) 3 H 2 0.000312( 2) 1 -0.000132( 16) 4 H 1 -0.000066( 3) 2 -0.000379( 17) 3 -0.003010( 30) 0 5 H 1 -0.000236( 4) 2 0.000477( 18) 3 -0.000010( 31) 0 6 H 2 -0.000390( 5) 1 0.000985( 19) 4 0.001537( 32) 0 7 C 2 -0.016675( 6) 1 -0.025564( 20) 4 0.002190( 33) 0 8 H 7 0.000087( 7) 2 0.000724( 21) 1 0.001075( 34) 0 9 H 1 -0.000266( 8) 7 -0.000104( 22) 2 0.000503( 35) 0 10 C 1 0.021281( 9) 7 0.112950( 23) 2 0.044947( 36) 0 11 H 10 -0.000072( 10) 1 -0.000620( 24) 7 -0.000484( 37) 0 12 C 10 0.009156( 11) 1 0.112384( 25) 7 -0.019800( 38) 0 13 H 12 0.000084( 12) 10 -0.000456( 26) 1 -0.001214( 39) 0 14 C 12 -0.001898( 13) 10 0.031889( 27) 1 0.047309( 40) 0 15 H 14 0.000320( 14) 12 -0.001501( 28) 10 -0.005324( 41) 0 16 H 14 -0.000392( 15) 12 0.000803( 29) 10 0.001392( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.112950485 RMS 0.027930206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 33 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.29043 B2 0.00099 0.39520 B3 0.00149 -0.00007 0.37274 B4 0.00683 0.00026 0.00399 0.37305 B5 -0.00188 0.00329 0.00062 -0.00014 0.40425 B6 -0.18030 0.00346 0.00441 -0.00713 0.00852 B7 0.00006 0.00125 -0.00028 0.00115 -0.00015 B8 0.00069 0.00008 0.00043 0.00062 0.00010 B9 0.03510 0.00047 0.00523 0.00440 -0.00362 B10 -0.00025 0.00003 -0.00086 0.00083 -0.00003 B11 -0.00877 0.00006 -0.00004 -0.00067 0.00109 B12 -0.00013 -0.00007 0.00040 0.00006 0.00009 B13 0.00592 -0.00023 0.00045 -0.00013 0.00168 B14 0.00012 0.00019 0.00003 0.00002 0.00034 B15 0.00115 0.00034 -0.00003 -0.00002 -0.00015 A1 0.01010 0.00038 0.00107 0.00113 -0.02120 A2 0.01039 -0.00087 -0.00338 -0.01682 0.00220 A3 0.08098 0.00226 -0.00802 0.00087 -0.00015 A4 0.00110 -0.02284 0.00135 -0.00060 -0.00188 A5 0.43308 -0.03478 0.02853 -0.00836 0.03548 A6 -0.00635 -0.00183 -0.00400 0.00117 0.00534 A7 -0.00656 -0.00024 0.00310 0.00245 -0.00056 A8 0.07854 0.00085 -0.01142 -0.01172 -0.00830 A9 -0.00293 0.00015 0.00370 -0.00063 -0.00022 A10 0.03715 0.00176 -0.00346 0.00501 -0.01324 A11 0.00034 0.00017 0.00101 -0.00016 0.00006 A12 -0.00321 0.00070 -0.00029 0.00025 0.00126 A13 0.00006 -0.00017 0.00006 0.00001 -0.00012 A14 0.00034 -0.00030 -0.00022 0.00005 -0.00008 D1 -0.00142 0.00071 0.01297 0.00416 -0.00274 D2 0.00124 -0.00017 -0.01374 -0.00427 0.00041 D3 0.01350 0.00197 -0.00222 -0.00042 -0.01040 D4 -0.00858 -0.00279 -0.00605 0.01002 0.01420 D5 -0.00248 -0.00063 0.00002 0.00036 0.00091 D6 -0.00041 -0.00006 -0.00066 -0.00018 -0.00014 D7 0.05721 0.00188 0.01244 -0.01341 -0.01846 D8 -0.00140 -0.00003 0.00065 0.00012 -0.00011 D9 0.00218 0.00062 -0.00163 0.00063 -0.00659 D10 0.00081 0.00013 -0.00054 0.00022 -0.00067 D11 -0.00030 0.00045 -0.00118 -0.00047 -0.00354 D12 -0.00043 -0.00019 0.00002 0.00030 -0.00062 D13 0.00110 0.00027 0.00013 0.00015 0.00011 B6 B7 B8 B9 B10 B6 0.84217 B7 0.01256 0.38884 B8 0.00000 0.00034 0.22231 B9 -0.03619 0.00021 -0.10776 0.33359 B10 0.00087 0.00040 -0.00045 0.00856 0.37272 B11 0.01234 -0.00024 -0.00586 0.04514 0.00505 B12 -0.00008 -0.00006 0.00086 0.00023 -0.00028 B13 -0.00686 -0.00005 -0.00031 -0.00604 0.00146 B14 -0.00039 -0.00007 -0.00038 0.00126 -0.00007 B15 0.00076 0.00009 0.00008 -0.00368 0.00062 A1 0.02688 -0.00207 -0.00001 -0.00027 0.00006 A2 0.02507 0.00454 0.00026 -0.00795 -0.00008 A3 -0.09348 -0.00111 0.00171 -0.02763 0.00005 A4 0.03906 0.00526 0.00015 0.00681 -0.00021 A5 -0.14397 0.04986 -0.00002 0.01446 0.00148 A6 0.01364 0.00465 -0.00033 -0.00016 -0.00087 A7 0.00115 -0.00110 0.64560 -0.20206 0.02378 A8 -0.07627 0.00224 -0.62946 0.39525 -0.02958 A9 0.00166 0.00090 0.00350 0.03072 -0.00392 A10 -0.03738 -0.00036 0.00586 0.23851 -0.00915 A11 0.00006 0.00003 0.00053 -0.00102 0.00392 A12 0.00556 0.00053 -0.00304 0.05408 -0.00431 A13 -0.00058 0.00026 0.00000 0.00107 0.00070 A14 -0.00112 0.00029 0.00004 0.00458 0.00159 D1 0.00142 0.00021 0.00211 -0.02134 0.00046 D2 0.00263 -0.00058 -0.00157 0.02203 -0.00044 D3 -0.01797 -0.00132 0.00097 0.01546 0.00018 D4 0.02844 0.00254 0.00041 -0.04013 -0.00440 D5 0.00201 0.00351 -0.00041 -0.00065 0.00069 D6 0.00051 0.00046 -0.03387 0.01710 -0.02811 D7 -0.05663 -0.00075 0.03299 0.07111 0.03032 D8 0.00051 0.00004 0.00735 -0.02162 -0.00405 D9 0.00816 0.00033 -0.01208 -0.00830 -0.01489 D10 -0.00137 0.00007 0.00027 0.00043 0.00071 D11 0.00198 0.00064 -0.00020 0.08163 -0.00070 D12 0.00281 0.00006 0.00041 0.00156 -0.00156 D13 -0.00308 0.00049 0.00026 0.01411 -0.00174 B11 B12 B13 B14 B15 B11 0.32139 B12 0.00465 0.38884 B13 0.02051 0.00739 0.72233 B14 -0.00051 0.00125 0.00589 0.39522 B15 0.00004 -0.00015 0.00496 0.00329 0.40424 A1 0.00001 0.00024 -0.00096 -0.00012 0.00004 A2 -0.00014 -0.00015 -0.00123 -0.00006 -0.00007 A3 -0.00238 -0.00036 -0.00147 -0.00017 -0.00031 A4 0.00059 0.00035 -0.00130 -0.00026 -0.00007 A5 -0.01142 -0.00117 0.00637 -0.00066 0.00064 A6 0.00002 -0.00005 -0.00073 -0.00020 0.00009 A7 0.05518 0.00302 0.00726 0.00337 -0.00118 A8 -0.03052 -0.00427 -0.00304 -0.00175 -0.01217 A9 -0.02712 -0.00232 0.00370 0.00029 -0.00149 A10 0.01206 -0.00074 -0.00909 -0.00032 -0.00992 A11 0.03519 -0.00372 -0.04237 0.00165 -0.00501 A12 0.06552 -0.02484 0.00922 0.00808 -0.01539 A13 0.00586 -0.00219 0.03976 0.00061 -0.02178 A14 -0.00119 0.00538 0.04135 -0.02291 -0.00067 D1 -0.00147 -0.00053 -0.00003 -0.00020 -0.00046 D2 0.00141 0.00059 0.00114 0.00008 0.00012 D3 0.00159 0.00054 -0.00295 0.00035 0.00014 D4 0.00460 -0.00090 0.00183 -0.00028 0.00056 D5 -0.00065 -0.00006 0.00072 -0.00010 0.00064 D6 0.04781 -0.00209 0.01108 0.00203 0.00045 D7 -0.05708 0.00271 -0.00753 -0.00148 -0.00511 D8 0.03471 0.00395 -0.00163 -0.00079 0.00184 D9 0.00044 -0.00519 0.01819 0.00289 -0.00816 D10 0.00648 -0.00438 -0.00504 0.00096 -0.00189 D11 0.02706 0.00352 0.01703 0.00036 -0.01580 D12 -0.00085 -0.00029 -0.00064 0.00090 -0.00034 D13 0.00937 -0.00060 -0.00050 -0.00057 -0.00895 A1 A2 A3 A4 A5 A1 0.26650 A2 0.00108 0.27175 A3 0.00623 0.04127 0.27530 A4 0.11793 0.00105 -0.00082 0.27594 A5 -0.16948 0.18723 -0.07503 0.14344 2.49369 A6 -0.00386 -0.01992 0.00677 0.01817 -0.26938 A7 -0.00033 0.00025 -0.00759 -0.00021 -0.01066 A8 0.00242 0.02364 0.07082 0.01949 -0.00784 A9 0.00025 -0.00671 0.00629 -0.00038 -0.01177 A10 0.00211 0.00831 -0.02191 0.02330 -0.10276 A11 0.00014 -0.00084 0.00034 0.00031 -0.00305 A12 0.00109 -0.00099 -0.00245 0.00008 -0.01530 A13 0.00054 -0.00002 -0.00049 -0.00012 -0.00178 A14 -0.00044 -0.00005 -0.00003 -0.00075 0.00029 D1 0.00525 -0.07718 -0.00375 0.00859 -0.02506 D2 0.00125 0.07574 0.00182 0.00086 0.00591 D3 -0.00450 -0.00204 -0.00243 -0.00806 -0.00649 D4 -0.00061 0.08954 -0.03050 -0.00145 0.12789 D5 -0.00717 -0.00015 0.00108 0.00166 0.02223 D6 -0.00006 -0.00201 0.00215 -0.00007 0.00384 D7 -0.00084 -0.01490 0.08628 0.02336 -0.10185 D8 -0.00003 0.00237 0.00006 -0.00020 -0.00056 D9 -0.00339 0.00466 -0.00446 0.00456 0.00107 D10 -0.00044 0.00013 -0.00084 -0.00008 -0.00120 D11 -0.00003 0.00028 -0.00096 0.00599 -0.02744 D12 0.00007 0.00027 -0.00152 0.00129 0.00267 D13 -0.00005 -0.00059 -0.00147 -0.00022 0.00371 A6 A7 A8 A9 A10 A6 0.29635 A7 0.00193 3.67871 A8 -0.00282 -3.72151 4.78546 A9 -0.00140 -0.06838 0.04937 0.26607 A10 -0.00116 -0.10145 0.71185 0.04550 1.00598 A11 0.00019 -0.00927 0.00780 -0.01284 -0.00969 A12 -0.00188 0.05093 0.07385 0.00764 0.08782 A13 0.00006 0.00691 -0.00584 0.00028 0.00098 A14 -0.00032 -0.00339 0.01847 0.00022 0.01165 D1 0.00073 -0.00810 0.06233 0.00412 -0.01582 D2 0.00021 0.00671 -0.05774 -0.00433 0.01416 D3 0.00099 -0.00323 0.07124 0.00097 0.07207 D4 -0.01173 -0.00033 -0.03204 -0.03351 -0.04638 D5 -0.01179 0.00042 -0.01202 0.00066 -0.00551 D6 -0.00182 -0.08895 0.10251 0.09345 -0.10729 D7 -0.00082 0.08830 0.19944 -0.06541 0.35845 D8 0.00050 -0.12936 0.14135 -0.01109 -0.06674 D9 0.00079 0.16325 -0.24768 0.07271 -0.08760 D10 -0.00001 -0.00479 0.01015 -0.00566 0.00966 D11 -0.00052 -0.01083 0.28667 -0.00226 0.28179 D12 0.00037 -0.00461 0.00020 0.00253 0.00944 D13 0.00023 -0.00378 0.06510 0.00341 0.06246 A11 A12 A13 A14 D1 A11 0.29494 A12 0.15049 0.41306 A13 0.00340 0.02705 0.27132 A14 -0.01846 -0.01311 0.11977 0.27615 D1 -0.00135 -0.00075 -0.00011 0.00072 0.14603 D2 0.00112 0.00008 0.00031 -0.00003 -0.11672 D3 -0.00015 -0.00080 -0.00004 -0.00008 -0.01002 D4 0.00011 0.00208 0.00001 -0.00013 -0.07503 D5 0.00016 -0.00171 0.00038 0.00005 0.01711 D6 -0.00682 0.03637 0.00669 0.00071 -0.00016 D7 0.00596 -0.01677 -0.00764 0.00127 0.07661 D8 0.01635 -0.00071 0.00045 0.00129 0.00147 D9 -0.02401 0.03584 0.00158 0.00056 0.00125 D10 0.01813 0.02063 0.00009 0.00056 -0.00027 D11 -0.01302 0.08252 -0.00092 0.01432 0.00128 D12 0.00496 -0.00466 -0.00662 -0.00240 -0.00067 D13 0.00696 0.02267 0.00418 0.00625 -0.00107 D2 D3 D4 D5 D6 D2 0.11636 D3 0.00017 0.15104 D4 0.05445 -0.14464 0.42384 D5 -0.00049 0.04753 -0.06779 0.09458 D6 0.00014 0.00002 0.00025 0.00072 0.53115 D7 -0.07651 0.07551 -0.30000 -0.00443 -0.53519 D8 -0.00137 -0.00047 -0.00075 -0.00014 0.16553 D9 0.00002 0.02595 -0.02983 -0.00110 0.18195 D10 0.00034 -0.00074 0.00139 -0.00087 -0.00165 D11 -0.00161 0.03067 -0.03005 -0.00310 0.00172 D12 0.00109 -0.00013 0.00117 -0.00028 -0.00577 D13 0.00107 -0.00074 0.00114 0.00058 -0.00180 D7 D8 D9 D10 D11 D7 1.00103 D8 -0.16331 0.24156 D9 -0.13209 -0.12514 0.29349 D10 0.00483 0.00256 -0.00250 0.10170 D11 0.13650 0.00616 0.04288 -0.09307 0.30781 D12 0.00343 -0.00216 0.00126 -0.03135 0.03034 D13 0.02634 -0.00089 0.02155 -0.04098 0.10528 D12 D13 D12 0.09209 D13 -0.01445 0.10830 ANGLE THETA= 125.35054 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 119 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.66507 -0.00001 0.00000 -0.00006 -0.00006 4.66501 B2 2.02994 -0.00004 0.00000 -0.00006 -0.00006 2.02987 B3 2.04703 -0.00001 0.00000 -0.00003 -0.00003 2.04700 B4 2.04721 0.00001 0.00000 0.00000 0.00000 2.04721 B5 2.02298 0.00005 0.00000 0.00009 0.00009 2.02307 B6 2.49204 0.00003 0.00000 0.00005 0.00005 2.49209 B7 2.03294 -0.00003 0.00000 -0.00006 -0.00006 2.03289 B8 4.16217 0.00009 0.00000 0.00042 0.00042 4.16258 B9 3.02995 0.00030 0.00000 0.00052 0.00052 3.03047 B10 2.04704 -0.00002 0.00000 -0.00004 -0.00004 2.04700 B11 2.83489 -0.00003 0.00000 -0.00009 -0.00009 2.83480 B12 2.03295 -0.00004 0.00000 -0.00006 -0.00006 2.03289 B13 2.49205 0.00003 0.00000 0.00005 0.00005 2.49210 B14 2.02992 -0.00003 0.00000 -0.00005 -0.00005 2.02987 B15 2.02299 0.00005 0.00000 0.00009 0.00009 2.02307 A1 2.65555 -0.00001 0.00000 -0.00002 -0.00002 2.65553 A2 1.57744 -0.00001 0.00000 0.00002 0.00002 1.57746 A3 2.39297 0.00000 0.00000 0.00006 0.00006 2.39303 A4 1.59931 0.00001 0.00000 0.00003 0.00003 1.59933 A5 0.54051 -0.00001 0.00000 -0.00001 -0.00001 0.54051 A6 2.09212 -0.00001 0.00000 -0.00003 -0.00003 2.09209 A7 2.37935 -0.00001 0.00000 -0.00008 -0.00008 2.37928 A8 1.89487 0.00005 0.00000 -0.00005 -0.00005 1.89483 A9 1.88689 -0.00001 0.00000 -0.00007 -0.00007 1.88682 A10 1.89486 0.00005 0.00000 -0.00004 -0.00004 1.89482 A11 2.03992 0.00000 0.00000 0.00001 0.00001 2.03993 A12 2.13163 0.00000 0.00000 -0.00002 -0.00002 2.13162 A13 2.13267 -0.00001 0.00000 -0.00002 -0.00002 2.13265 A14 2.12879 -0.00001 0.00000 -0.00002 -0.00002 2.12877 D1 2.83470 -0.00002 0.00000 -0.00009 -0.00009 2.83460 D2 0.77482 -0.00004 0.00000 -0.00031 -0.00031 0.77451 D3 -0.47124 0.00006 0.00000 0.00022 0.00022 -0.47103 D4 2.47985 0.00000 0.00000 0.00010 0.00010 2.47995 D5 2.92409 -0.00001 0.00000 -0.00003 -0.00003 2.92406 D6 1.32696 0.00002 0.00000 0.00004 0.00004 1.32700 D7 1.35451 0.00000 0.00000 0.00000 0.00000 1.35451 D8 1.13417 -0.00002 0.00000 -0.00004 -0.00004 1.13413 D9 -0.97470 -0.00007 0.00000 -0.00006 -0.00006 -0.97476 D10 -1.57572 0.00001 0.00000 0.00004 0.00004 -1.57568 D11 1.35452 0.00001 0.00000 0.00000 0.00000 1.35452 D12 -2.94862 -0.00003 0.00000 -0.00010 -0.00010 -2.94872 D13 0.22501 0.00005 0.00000 0.00014 0.00014 0.22515 Item Value Threshold Pt 33 Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.000518 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in energy=-3.679761D-08 Optimization completed. -- Optimized point # 33 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4686 -DE/DX = 0.0135 ! ! B2 1.0742 -DE/DX = 0.0003 ! ! B3 1.0832 -DE/DX = -0.0001 ! ! B4 1.0833 -DE/DX = -0.0002 ! ! B5 1.0706 -DE/DX = -0.0004 ! ! B6 1.3188 -DE/DX = -0.0167 ! ! B7 1.0758 -DE/DX = 0.0001 ! ! B8 2.2027 -DE/DX = -0.0003 ! ! B9 1.6037 -DE/DX = 0.0213 ! ! B10 1.0832 -DE/DX = -0.0001 ! ! B11 1.5001 -DE/DX = 0.0092 ! ! B12 1.0758 -DE/DX = 0.0001 ! ! B13 1.3188 -DE/DX = -0.0019 ! ! B14 1.0742 -DE/DX = 0.0003 ! ! B15 1.0706 -DE/DX = -0.0004 ! ! A1 152.1507 -DE/DX = -0.0001 ! ! A2 90.3818 -DE/DX = -0.0004 ! ! A3 137.1104 -DE/DX = 0.0005 ! ! A4 91.6351 -DE/DX = 0.001 ! ! A5 30.9687 -DE/DX = -0.0256 ! ! A6 119.8682 -DE/DX = 0.0007 ! ! A7 136.3225 -DE/DX = -0.0001 ! ! A8 108.5655 -DE/DX = 0.113 ! ! A9 108.1067 -DE/DX = -0.0006 ! ! A10 108.565 -DE/DX = 0.1124 ! ! A11 116.8792 -DE/DX = -0.0005 ! ! A12 122.1326 -DE/DX = 0.0319 ! ! A13 122.1919 -DE/DX = -0.0015 ! ! A14 121.9698 -DE/DX = 0.0008 ! ! D1 162.4109 -DE/DX = -0.003 ! ! D2 44.3762 -DE/DX = 0.0 ! ! D3 -26.9879 -DE/DX = 0.0015 ! ! D4 142.0908 -DE/DX = 0.0022 ! ! D5 167.5361 -DE/DX = 0.0011 ! ! D6 76.0318 -DE/DX = 0.0005 ! ! D7 77.6075 -DE/DX = 0.0449 ! ! D8 64.9809 -DE/DX = -0.0005 ! ! D9 -55.8496 -DE/DX = -0.0198 ! ! D10 -90.2798 -DE/DX = -0.0012 ! ! D11 77.6083 -DE/DX = 0.0473 ! ! D12 -168.9493 -DE/DX = -0.0053 ! ! D13 12.9 -DE/DX = 0.0014 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 3.19885 NET REACTION COORDINATE UP TO THIS POINT = 3.29497 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.470130( 1) 3 3 H 2 1.073934( 2) 1 152.166( 16) 4 4 H 1 1.083199( 3) 2 90.283( 17) 3 161.991( 30) 0 5 5 H 1 1.083425( 4) 2 136.901( 18) 3 44.256( 31) 0 6 6 H 2 1.070898( 5) 1 91.612( 19) 4 -27.262( 32) 0 7 7 C 2 1.318541( 6) 1 30.929( 20) 4 142.316( 33) 0 8 8 H 7 1.075583( 7) 2 119.873( 21) 1 167.989( 34) 0 9 9 H 1 2.199662( 8) 7 136.458( 22) 2 76.458( 35) 0 10 10 C 1 1.599385( 9) 7 108.657( 23) 2 77.977( 36) 0 11 11 H 10 1.083163( 10) 1 108.170( 24) 7 64.880( 37) 0 12 12 C 10 1.500795( 11) 1 108.658( 25) 7 -55.963( 38) 0 13 13 H 12 1.075566( 12) 10 116.864( 26) 1 -90.351( 39) 0 14 14 C 12 1.318536( 13) 10 122.224( 27) 1 77.978( 40) 0 15 15 H 14 1.073986( 14) 12 122.182( 28) 10 -169.296( 41) 0 16 16 H 14 1.070886( 15) 12 121.964( 29) 10 12.307( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.470130 3 1 0 0.501431 0.000000 3.419815 4 1 0 -1.030120 -0.334881 -0.005359 5 1 0 0.530196 -0.516602 -0.791090 6 1 0 -1.056545 0.172128 2.500256 7 6 0 0.638126 -0.228173 1.339076 8 1 0 1.699596 -0.401589 1.348407 9 1 0 -0.480045 1.736186 -1.262429 10 6 0 0.016254 1.568178 -0.313983 11 1 0 1.048298 1.882870 -0.409360 12 6 0 -0.669846 2.289799 0.808921 13 1 0 -1.729575 2.445436 0.710976 14 6 0 -0.076187 2.519732 1.963580 15 1 0 -0.612772 2.881831 2.820555 16 1 0 0.977165 2.380412 2.097126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.470130 0.000000 3 H 3.456381 1.073934 0.000000 4 H 1.083199 2.702099 3.766910 0.000000 5 H 1.083425 3.344180 4.242573 1.756411 0.000000 6 H 2.719778 1.070898 1.817280 2.556533 3.718206 7 C 1.500797 1.318541 2.097671 2.145212 2.152312 8 H 2.206377 2.075612 2.426439 3.047701 2.440937 9 H 2.199662 4.144488 5.089307 2.484376 2.513524 10 C 1.599385 3.195424 4.078704 2.193577 2.199563 11 H 2.193560 3.596608 4.301958 3.066179 2.484274 12 C 2.519172 2.907144 3.664947 2.771606 3.446161 13 H 3.078486 3.473645 4.277307 2.955087 4.017019 14 C 3.195388 2.571274 2.967038 3.596599 4.144302 15 H 4.078722 2.967025 3.147302 4.302001 5.089176 16 H 3.319510 2.600066 2.764451 3.977744 4.115126 6 7 8 9 10 6 H 0.000000 7 C 2.092962 0.000000 8 H 3.041746 1.075583 0.000000 9 H 4.115389 3.446279 4.017136 0.000000 10 C 3.319607 2.519168 3.078500 1.083554 0.000000 11 H 3.977796 2.771601 2.955112 1.756439 1.083163 12 C 2.737641 2.886527 3.626138 2.152441 1.500795 13 H 2.970256 3.626114 4.502343 2.441043 2.206364 14 C 2.600070 2.907101 3.473610 3.344276 2.470080 15 H 2.764420 3.664922 4.277279 4.242744 3.456398 16 H 3.029027 2.737573 2.970188 3.718212 2.719654 11 12 13 14 15 11 H 0.000000 12 C 2.145185 0.000000 13 H 3.047657 1.075566 0.000000 14 C 2.702019 1.318536 2.075627 0.000000 15 H 3.766886 2.097720 2.426523 1.073986 0.000000 16 H 2.556380 2.092923 3.041724 1.070886 1.817325 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.1661 C2-C1-H4= 90.2835 C2-C1-H5=136.9011 H4-C1-H5=108.3224 C1-C2-H6= 91.612 H3-C2-H6=115.8347 C1-C2-C7= 30.9287 H3-C2-C7=122.181 H6-C2-C7=121.9665 C2-C7-H8=119.8725 C2-C1-H9=125.024 H4-C1-H9= 91.9276 H5-C1-H9= 93.6747 C2-C1-C10=101.3215 H4-C1-C10=108.169 H5-C1-C10=108.6147 H9-C1-C10= 27.8287 C1-C10-H11=108.1696 C1-C10-C12=108.6577 H11-C10-C12=111.209 C10-C12-H13=116.8637 C10-C12-C14=122.2241 H13-C12-C14=119.8759 C12-C14-H15=122.182 C12-C14-H16=121.9642 H15-C14-H16=115.8359 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769643 1.225448 0.216611 2 6 0 -1.250608 -1.196014 0.298710 3 1 0 -1.566408 -2.117398 -0.153679 4 1 0 -0.816343 1.276840 1.297582 5 1 0 -1.242445 2.112654 -0.187285 6 1 0 -0.817946 -1.279591 1.274743 7 6 0 -1.412679 -0.030183 -0.295531 8 1 0 -1.855526 0.015062 -1.274672 9 1 0 1.243019 2.112488 0.187246 10 6 0 0.769950 1.225250 -0.216615 11 1 0 0.816673 1.276615 -1.297551 12 6 0 1.412681 -0.030521 0.295556 13 1 0 1.855518 0.014630 1.274688 14 6 0 1.250296 -1.196282 -0.298724 15 1 0 1.565855 -2.117823 0.153638 16 1 0 0.817618 -1.279663 -1.274754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5767723 3.8067105 2.3796907 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3756051067 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.668974092 A.U. after 10 cycles Convg = 0.3045D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.74D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000843272 0.004554514 0.000262469 2 6 0.001979812 -0.019500386 0.003243583 3 1 0.000311981 -0.003062203 0.000396062 4 1 -0.000105119 0.000290815 0.000193945 5 1 -0.000254347 0.000195505 0.000027690 6 1 0.000516689 -0.000875236 0.000475076 7 6 0.000900724 -0.001800212 -0.000084218 8 1 0.000143780 -0.000657274 -0.000285014 9 1 0.000285035 -0.000182529 0.000192446 10 6 0.000740425 -0.004088216 0.001947672 11 1 0.000121132 -0.000186890 0.000296067 12 6 -0.000874448 0.001617601 -0.000815022 13 1 -0.000138996 0.000498428 -0.000518842 14 6 -0.001980335 0.019245975 -0.004562820 15 1 -0.000283869 0.002962679 -0.000856875 16 1 -0.000519192 0.000987429 0.000087783 ------------------------------------------------------------------- Cartesian Forces: Max 0.019500386 RMS 0.004242319 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.013070( 1) 3 H 2 0.000496( 2) 1 -0.000185( 16) 4 H 1 0.000009( 3) 2 -0.000397( 17) 3 -0.002954( 30) 0 5 H 1 -0.000238( 4) 2 0.000438( 18) 3 0.000052( 31) 0 6 H 2 -0.000637( 5) 1 0.000998( 19) 4 0.001579( 32) 0 7 C 2 -0.016220( 6) 1 -0.024616( 20) 4 0.002007( 33) 0 8 H 7 0.000245( 7) 2 0.000716( 21) 1 0.001042( 34) 0 9 H 1 -0.000317( 8) 7 -0.000550( 22) 2 0.000527( 35) 0 10 C 1 0.021465( 9) 7 0.109867( 23) 2 0.043228( 36) 0 11 H 10 0.000035( 10) 1 -0.000541( 24) 7 -0.000500( 37) 0 12 C 10 0.008919( 11) 1 0.108946( 25) 7 -0.019833( 38) 0 13 H 12 0.000256( 12) 10 -0.000458( 26) 1 -0.001176( 39) 0 14 C 12 -0.001877( 13) 10 0.030820( 27) 1 0.045595( 40) 0 15 H 14 0.000457( 14) 12 -0.001451( 28) 10 -0.005117( 41) 0 16 H 14 -0.000628( 15) 12 0.000830( 29) 10 0.001426( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.109866902 RMS 0.027109912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 34 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28970 B2 0.00099 0.39577 B3 0.00150 -0.00007 0.37280 B4 0.00684 0.00026 0.00400 0.37280 B5 -0.00189 0.00329 0.00062 -0.00014 0.40336 B6 -0.18042 0.00348 0.00439 -0.00713 0.00857 B7 0.00006 0.00125 -0.00028 0.00116 -0.00015 B8 0.00071 0.00008 0.00042 0.00062 0.00010 B9 0.03450 0.00048 0.00530 0.00448 -0.00358 B10 -0.00022 0.00003 -0.00087 0.00083 -0.00003 B11 -0.00826 0.00006 -0.00002 -0.00067 0.00105 B12 -0.00012 -0.00006 0.00040 0.00006 0.00009 B13 0.00561 -0.00022 0.00044 -0.00013 0.00168 B14 0.00013 0.00018 0.00003 0.00002 0.00033 B15 0.00111 0.00033 -0.00003 -0.00002 -0.00014 A1 0.00993 0.00044 0.00106 0.00112 -0.02123 A2 0.01034 -0.00088 -0.00341 -0.01675 0.00220 A3 0.08086 0.00225 -0.00789 0.00083 -0.00015 A4 0.00101 -0.02280 0.00135 -0.00060 -0.00178 A5 0.43207 -0.03481 0.02856 -0.00829 0.03559 A6 -0.00639 -0.00183 -0.00400 0.00117 0.00533 A7 -0.00662 -0.00025 0.00311 0.00249 -0.00056 A8 0.07798 0.00096 -0.01147 -0.01180 -0.00829 A9 -0.00282 0.00015 0.00374 -0.00064 -0.00022 A10 0.03664 0.00180 -0.00342 0.00510 -0.01316 A11 0.00033 0.00016 0.00102 -0.00015 0.00006 A12 -0.00282 0.00068 -0.00026 0.00026 0.00122 A13 0.00008 -0.00016 0.00006 0.00001 -0.00012 A14 0.00034 -0.00029 -0.00023 0.00005 -0.00009 D1 -0.00156 0.00067 0.01306 0.00413 -0.00270 D2 0.00156 -0.00016 -0.01383 -0.00424 0.00041 D3 0.01315 0.00195 -0.00221 -0.00043 -0.01009 D4 -0.00835 -0.00273 -0.00625 0.01015 0.01384 D5 -0.00255 -0.00060 0.00000 0.00038 0.00090 D6 -0.00036 -0.00006 -0.00067 -0.00016 -0.00014 D7 0.05612 0.00190 0.01258 -0.01353 -0.01817 D8 -0.00141 -0.00003 0.00065 0.00013 -0.00011 D9 0.00190 0.00064 -0.00162 0.00064 -0.00640 D10 0.00077 0.00014 -0.00054 0.00022 -0.00065 D11 -0.00004 0.00051 -0.00116 -0.00046 -0.00351 D12 -0.00042 -0.00019 0.00002 0.00031 -0.00062 D13 0.00103 0.00028 0.00013 0.00015 0.00013 B6 B7 B8 B9 B10 B6 0.84370 B7 0.01255 0.38932 B8 -0.00001 0.00035 0.22259 B9 -0.03554 0.00022 -0.10793 0.33558 B10 0.00083 0.00040 -0.00044 0.00864 0.37288 B11 0.01166 -0.00024 -0.00581 0.04465 0.00505 B12 -0.00008 -0.00006 0.00087 0.00024 -0.00028 B13 -0.00625 -0.00005 -0.00032 -0.00594 0.00145 B14 -0.00039 -0.00006 -0.00037 0.00126 -0.00007 B15 0.00080 0.00009 0.00008 -0.00364 0.00062 A1 0.02714 -0.00208 0.00000 -0.00031 0.00006 A2 0.02529 0.00453 0.00028 -0.00820 -0.00011 A3 -0.09342 -0.00111 0.00174 -0.02796 0.00005 A4 0.03924 0.00527 0.00015 0.00660 -0.00021 A5 -0.14389 0.04988 0.00001 0.01504 0.00150 A6 0.01367 0.00464 -0.00034 -0.00012 -0.00088 A7 0.00121 -0.00110 0.64318 -0.20099 0.02391 A8 -0.07571 0.00227 -0.62686 0.38703 -0.02966 A9 0.00148 0.00090 0.00351 0.03083 -0.00378 A10 -0.03705 -0.00034 0.00595 0.23157 -0.00911 A11 0.00006 0.00003 0.00053 -0.00103 0.00392 A12 0.00501 0.00054 -0.00299 0.05264 -0.00435 A13 -0.00056 0.00026 0.00000 0.00106 0.00070 A14 -0.00110 0.00029 0.00004 0.00455 0.00158 D1 0.00155 0.00023 0.00213 -0.02140 0.00047 D2 0.00224 -0.00059 -0.00157 0.02215 -0.00045 D3 -0.01713 -0.00127 0.00097 0.01471 0.00017 D4 0.02781 0.00244 0.00038 -0.03941 -0.00444 D5 0.00193 0.00341 -0.00041 -0.00059 0.00069 D6 0.00044 0.00045 -0.03276 0.01678 -0.02795 D7 -0.05574 -0.00076 0.03193 0.06804 0.03021 D8 0.00054 0.00004 0.00736 -0.02170 -0.00407 D9 0.00844 0.00031 -0.01214 -0.00816 -0.01483 D10 -0.00131 0.00007 0.00022 0.00041 0.00070 D11 0.00159 0.00063 -0.00024 0.07850 -0.00069 D12 0.00253 0.00006 0.00043 0.00167 -0.00155 D13 -0.00282 0.00047 0.00025 0.01344 -0.00174 B11 B12 B13 B14 B15 B11 0.32073 B12 0.00464 0.38936 B13 0.02006 0.00738 0.72329 B14 -0.00050 0.00125 0.00591 0.39565 B15 0.00002 -0.00015 0.00500 0.00329 0.40339 A1 0.00003 0.00024 -0.00086 -0.00011 0.00003 A2 -0.00015 -0.00015 -0.00121 -0.00006 -0.00007 A3 -0.00241 -0.00037 -0.00148 -0.00017 -0.00031 A4 0.00058 0.00035 -0.00123 -0.00025 -0.00007 A5 -0.01106 -0.00118 0.00629 -0.00066 0.00061 A6 0.00004 -0.00004 -0.00073 -0.00019 0.00009 A7 0.05497 0.00302 0.00720 0.00335 -0.00118 A8 -0.03038 -0.00426 -0.00361 -0.00170 -0.01210 A9 -0.02709 -0.00231 0.00363 0.00029 -0.00148 A10 0.01204 -0.00071 -0.00959 -0.00021 -0.00992 A11 0.03521 -0.00377 -0.04239 0.00166 -0.00502 A12 0.06510 -0.02487 0.00861 0.00809 -0.01541 A13 0.00581 -0.00220 0.03982 0.00065 -0.02178 A14 -0.00117 0.00538 0.04140 -0.02288 -0.00066 D1 -0.00152 -0.00053 -0.00015 -0.00020 -0.00047 D2 0.00146 0.00059 0.00112 0.00008 0.00012 D3 0.00151 0.00052 -0.00272 0.00036 0.00016 D4 0.00463 -0.00088 0.00178 -0.00029 0.00055 D5 -0.00062 -0.00007 0.00070 -0.00010 0.00063 D6 0.04775 -0.00208 0.01093 0.00202 0.00045 D7 -0.05663 0.00268 -0.00775 -0.00141 -0.00505 D8 0.03471 0.00394 -0.00163 -0.00080 0.00184 D9 0.00021 -0.00521 0.01815 0.00290 -0.00796 D10 0.00646 -0.00426 -0.00478 0.00093 -0.00185 D11 0.02646 0.00337 0.01640 0.00042 -0.01556 D12 -0.00054 -0.00029 -0.00056 0.00083 -0.00038 D13 0.00914 -0.00058 -0.00026 -0.00048 -0.00868 A1 A2 A3 A4 A5 A1 0.26680 A2 0.00105 0.27198 A3 0.00620 0.04039 0.27585 A4 0.11792 0.00106 -0.00083 0.27605 A5 -0.16990 0.18816 -0.07518 0.14388 2.49326 A6 -0.00382 -0.01993 0.00675 0.01818 -0.26983 A7 -0.00036 0.00022 -0.00760 -0.00021 -0.01090 A8 0.00207 0.02412 0.07145 0.01889 -0.00342 A9 0.00024 -0.00684 0.00630 -0.00039 -0.01172 A10 0.00181 0.00821 -0.02208 0.02259 -0.09850 A11 0.00014 -0.00085 0.00031 0.00031 -0.00305 A12 0.00108 -0.00099 -0.00245 0.00007 -0.01444 A13 0.00053 -0.00002 -0.00051 -0.00011 -0.00177 A14 -0.00040 -0.00005 -0.00004 -0.00073 0.00033 D1 0.00520 -0.07738 -0.00370 0.00842 -0.02438 D2 0.00126 0.07594 0.00172 0.00086 0.00577 D3 -0.00458 -0.00206 -0.00247 -0.00781 -0.00596 D4 -0.00050 0.08997 -0.03018 -0.00150 0.12662 D5 -0.00699 -0.00022 0.00104 0.00159 0.02079 D6 -0.00006 -0.00203 0.00214 -0.00008 0.00386 D7 -0.00102 -0.01558 0.08715 0.02259 -0.09925 D8 -0.00003 0.00242 0.00005 -0.00020 -0.00054 D9 -0.00332 0.00464 -0.00450 0.00425 0.00113 D10 -0.00044 0.00012 -0.00085 -0.00011 -0.00112 D11 -0.00015 0.00026 -0.00094 0.00570 -0.02609 D12 0.00005 0.00027 -0.00156 0.00123 0.00241 D13 -0.00006 -0.00059 -0.00149 -0.00023 0.00367 A6 A7 A8 A9 A10 A6 0.29651 A7 0.00197 3.65835 A8 -0.00278 -3.70105 4.74165 A9 -0.00139 -0.06882 0.04983 0.26683 A10 -0.00105 -0.10141 0.69021 0.04584 0.98310 A11 0.00019 -0.00926 0.00779 -0.01286 -0.00961 A12 -0.00181 0.05056 0.07065 0.00771 0.08462 A13 0.00005 0.00687 -0.00592 0.00028 0.00089 A14 -0.00031 -0.00340 0.01854 0.00021 0.01174 D1 0.00066 -0.00810 0.06298 0.00410 -0.01558 D2 0.00024 0.00670 -0.05763 -0.00431 0.01430 D3 0.00099 -0.00322 0.06840 0.00094 0.06862 D4 -0.01155 -0.00027 -0.02990 -0.03350 -0.04335 D5 -0.01118 0.00041 -0.01177 0.00066 -0.00527 D6 -0.00183 -0.08393 0.09699 0.09314 -0.10712 D7 -0.00080 0.08327 0.19325 -0.06503 0.34707 D8 0.00051 -0.12994 0.14165 -0.01120 -0.06700 D9 0.00075 0.16282 -0.24810 0.07284 -0.08829 D10 0.00000 -0.00466 0.00976 -0.00555 0.00943 D11 -0.00049 -0.01063 0.27559 -0.00210 0.27041 D12 0.00036 -0.00470 0.00099 0.00253 0.01089 D13 0.00022 -0.00380 0.06208 0.00338 0.05997 A11 A12 A13 A14 D1 A11 0.29513 A12 0.15083 0.41202 A13 0.00339 0.02692 0.27138 A14 -0.01844 -0.01304 0.11973 0.27625 D1 -0.00137 -0.00069 -0.00013 0.00068 0.14700 D2 0.00115 0.00010 0.00031 -0.00002 -0.11786 D3 -0.00013 -0.00085 -0.00007 -0.00009 -0.01004 D4 0.00013 0.00202 0.00005 -0.00008 -0.07517 D5 0.00016 -0.00163 0.00039 0.00008 0.01713 D6 -0.00679 0.03615 0.00665 0.00068 -0.00019 D7 0.00592 -0.01721 -0.00766 0.00133 0.07702 D8 0.01633 -0.00070 0.00044 0.00129 0.00147 D9 -0.02395 0.03524 0.00153 0.00053 0.00113 D10 0.01761 0.01994 0.00013 0.00052 -0.00026 D11 -0.01244 0.07977 -0.00109 0.01437 0.00142 D12 0.00481 -0.00384 -0.00627 -0.00209 -0.00068 D13 0.00671 0.02195 0.00368 0.00605 -0.00107 D2 D3 D4 D5 D6 D2 0.11750 D3 0.00015 0.14969 D4 0.05481 -0.14323 0.42230 D5 -0.00045 0.04770 -0.06794 0.09464 D6 0.00016 -0.00001 0.00029 0.00072 0.52752 D7 -0.07679 0.07208 -0.29732 -0.00424 -0.53152 D8 -0.00138 -0.00047 -0.00078 -0.00012 0.16456 D9 -0.00005 0.02447 -0.02820 -0.00110 0.18150 D10 0.00033 -0.00073 0.00141 -0.00085 -0.00162 D11 -0.00158 0.02900 -0.02859 -0.00298 0.00181 D12 0.00111 -0.00015 0.00120 -0.00027 -0.00581 D13 0.00106 -0.00073 0.00116 0.00059 -0.00184 D7 D8 D9 D10 D11 D7 0.98860 D8 -0.16233 0.24144 D9 -0.13521 -0.12509 0.29205 D10 0.00464 0.00250 -0.00241 0.10177 D11 0.12996 0.00605 0.03941 -0.09348 0.29885 D12 0.00374 -0.00215 0.00085 -0.03147 0.03070 D13 0.02493 -0.00091 0.02027 -0.04117 0.10244 D12 D13 D12 0.09167 D13 -0.01450 0.10733 ANGLE THETA= 123.65744 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 120 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.66787 -0.00003 0.00000 -0.00010 -0.00010 4.66777 B2 2.02944 0.00020 0.00000 0.00033 0.00033 2.02977 B3 2.04695 0.00006 0.00000 0.00010 0.00010 2.04705 B4 2.04738 -0.00002 0.00000 -0.00004 -0.00004 2.04734 B5 2.02370 -0.00026 0.00000 -0.00042 -0.00042 2.02328 B6 2.49168 -0.00004 0.00000 -0.00004 -0.00004 2.49164 B7 2.03256 0.00017 0.00000 0.00028 0.00028 2.03284 B8 4.15676 -0.00003 0.00000 0.00019 0.00019 4.15695 B9 3.02240 0.00027 0.00000 0.00044 0.00044 3.02284 B10 2.04688 0.00010 0.00000 0.00016 0.00016 2.04704 B11 2.83609 -0.00001 0.00000 -0.00006 -0.00006 2.83603 B12 2.03253 0.00018 0.00000 0.00030 0.00030 2.03283 B13 2.49167 -0.00003 0.00000 -0.00003 -0.00003 2.49164 B14 2.02954 0.00015 0.00000 0.00025 0.00025 2.02979 B15 2.02368 -0.00024 0.00000 -0.00040 -0.00040 2.02328 A1 2.65580 -0.00001 0.00000 -0.00002 -0.00002 2.65578 A2 1.57574 0.00000 0.00000 0.00001 0.00001 1.57576 A3 2.38937 0.00001 0.00000 0.00007 0.00007 2.38945 A4 1.59893 0.00003 0.00000 0.00006 0.00006 1.59899 A5 0.53981 0.00000 0.00000 0.00000 0.00000 0.53981 A6 2.09217 0.00001 0.00000 0.00003 0.00003 2.09220 A7 2.38164 -0.00011 0.00000 -0.00010 -0.00010 2.38154 A8 1.89643 0.00008 0.00000 -0.00002 -0.00002 1.89641 A9 1.88792 0.00000 0.00000 -0.00005 -0.00005 1.88786 A10 1.89644 0.00003 0.00000 -0.00003 -0.00003 1.89640 A11 2.03966 -0.00002 0.00000 -0.00004 -0.00004 2.03962 A12 2.13321 0.00001 0.00000 0.00000 0.00000 2.13321 A13 2.13248 0.00000 0.00000 -0.00001 -0.00001 2.13247 A14 2.12868 0.00002 0.00000 0.00004 0.00004 2.12871 D1 2.82728 -0.00002 0.00000 -0.00006 -0.00006 2.82722 D2 0.77241 0.00000 0.00000 -0.00012 -0.00012 0.77229 D3 -0.47581 0.00005 0.00000 0.00015 0.00015 -0.47566 D4 2.48388 -0.00002 0.00000 0.00002 0.00002 2.48390 D5 2.93195 -0.00002 0.00000 -0.00007 -0.00007 2.93188 D6 1.33445 0.00001 0.00000 0.00000 0.00000 1.33445 D7 1.36095 -0.00002 0.00000 -0.00003 -0.00003 1.36092 D8 1.13238 -0.00002 0.00000 -0.00003 -0.00003 1.13234 D9 -0.97674 -0.00003 0.00000 0.00001 0.00001 -0.97673 D10 -1.57693 0.00000 0.00000 0.00003 0.00003 -1.57690 D11 1.36097 -0.00001 0.00000 -0.00004 -0.00004 1.36093 D12 -2.95477 -0.00001 0.00000 -0.00004 -0.00004 -2.95481 D13 0.21480 0.00005 0.00000 0.00016 0.00016 0.21496 Item Value Threshold Pt 34 Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.000436 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in energy=-1.760727D-07 Optimization completed. -- Optimized point # 34 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4701 -DE/DX = 0.0131 ! ! B2 1.0741 -DE/DX = 0.0005 ! ! B3 1.0833 -DE/DX = 0.0 ! ! B4 1.0834 -DE/DX = -0.0002 ! ! B5 1.0707 -DE/DX = -0.0006 ! ! B6 1.3185 -DE/DX = -0.0162 ! ! B7 1.0757 -DE/DX = 0.0002 ! ! B8 2.1998 -DE/DX = -0.0003 ! ! B9 1.5996 -DE/DX = 0.0215 ! ! B10 1.0832 -DE/DX = 0.0 ! ! B11 1.5008 -DE/DX = 0.0089 ! ! B12 1.0757 -DE/DX = 0.0003 ! ! B13 1.3185 -DE/DX = -0.0019 ! ! B14 1.0741 -DE/DX = 0.0005 ! ! B15 1.0707 -DE/DX = -0.0006 ! ! A1 152.1648 -DE/DX = -0.0002 ! ! A2 90.2842 -DE/DX = -0.0004 ! ! A3 136.9052 -DE/DX = 0.0004 ! ! A4 91.6157 -DE/DX = 0.001 ! ! A5 30.929 -DE/DX = -0.0246 ! ! A6 119.874 -DE/DX = 0.0007 ! ! A7 136.452 -DE/DX = -0.0005 ! ! A8 108.6561 -DE/DX = 0.1099 ! ! A9 108.1667 -DE/DX = -0.0005 ! ! A10 108.6558 -DE/DX = 0.1089 ! ! A11 116.8614 -DE/DX = -0.0005 ! ! A12 122.2238 -DE/DX = 0.0308 ! ! A13 122.1815 -DE/DX = -0.0015 ! ! A14 121.9662 -DE/DX = 0.0008 ! ! D1 161.988 -DE/DX = -0.003 ! ! D2 44.2491 -DE/DX = 0.0001 ! ! D3 -27.2532 -DE/DX = 0.0016 ! ! D4 142.3172 -DE/DX = 0.002 ! ! D5 167.9843 -DE/DX = 0.001 ! ! D6 76.4581 -DE/DX = 0.0005 ! ! D7 77.9748 -DE/DX = 0.0432 ! ! D8 64.8786 -DE/DX = -0.0005 ! ! D9 -55.9626 -DE/DX = -0.0198 ! ! D10 -90.3498 -DE/DX = -0.0012 ! ! D11 77.9758 -DE/DX = 0.0456 ! ! D12 -169.2983 -DE/DX = -0.0051 ! ! D13 12.3164 -DE/DX = 0.0014 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 3.08874 NET REACTION COORDINATE UP TO THIS POINT = 3.39496 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.471382( 1) 3 3 H 2 1.075252( 2) 1 152.173( 16) 4 4 H 1 1.083636( 3) 2 90.185( 17) 3 161.559( 30) 0 5 5 H 1 1.083360( 4) 2 136.709( 18) 3 44.123( 31) 0 6 6 H 2 1.069267( 5) 1 91.610( 19) 4 -27.510( 32) 0 7 7 C 2 1.318165( 6) 1 30.891( 20) 4 142.541( 33) 0 8 8 H 7 1.076674( 7) 2 119.889( 21) 1 168.425( 34) 0 9 9 H 1 2.196484( 8) 7 136.565( 22) 2 76.880( 35) 0 10 10 C 1 1.595831( 9) 7 108.748( 23) 2 78.336( 36) 0 11 11 H 10 1.083823( 10) 1 108.221( 24) 7 64.776( 37) 0 12 12 C 10 1.501381( 11) 1 108.744( 25) 7 -56.063( 38) 0 13 13 H 12 1.076746( 12) 10 116.833( 26) 1 -90.424( 39) 0 14 14 C 12 1.318179( 13) 10 122.317( 27) 1 78.335( 40) 0 15 15 H 14 1.074984( 14) 12 122.168( 28) 10 -169.649( 41) 0 16 16 H 14 1.069336( 15) 12 121.974( 29) 10 11.747( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.471382 3 1 0 0.501935 0.000000 3.422291 4 1 0 -1.027985 -0.342785 -0.003501 5 1 0 0.533263 -0.517180 -0.788559 6 1 0 -1.055484 0.168476 2.501417 7 6 0 0.639807 -0.220524 1.340199 8 1 0 1.703190 -0.388932 1.349273 9 1 0 -0.489740 1.724451 -1.269237 10 6 0 0.005851 1.563380 -0.320137 11 1 0 1.036160 1.885919 -0.415556 12 6 0 -0.686795 2.287406 0.797973 13 1 0 -1.748260 2.436845 0.696279 14 6 0 -0.096049 2.534566 1.950157 15 1 0 -0.636544 2.903912 2.802823 16 1 0 0.955914 2.400350 2.087413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.471382 0.000000 3 H 3.458904 1.075252 0.000000 4 H 1.083636 2.701722 3.767521 0.000000 5 H 1.083360 3.343510 4.242607 1.756197 0.000000 6 H 2.720205 1.069267 1.817127 2.556708 3.717281 7 C 1.501372 1.318165 2.098272 2.145229 2.151968 8 H 2.207410 2.076356 2.427280 3.048187 2.440389 9 H 2.196484 4.147989 5.095841 2.482994 2.510478 10 C 1.595831 3.199495 4.086077 2.191470 2.196887 11 H 2.191576 3.600657 4.309427 3.065552 2.483328 12 C 2.518070 2.916199 3.678635 2.770682 3.445480 13 H 3.078868 3.485057 4.293336 2.955474 4.017008 14 C 3.199431 2.589387 2.991453 3.600615 4.148463 15 H 4.085794 2.991279 3.180029 4.309260 5.096110 16 H 3.321558 2.612065 2.783824 3.979016 4.118474 6 7 8 9 10 6 H 0.000000 7 C 2.091353 0.000000 8 H 3.041121 1.076674 0.000000 9 H 4.118125 3.444991 4.016457 0.000000 10 C 3.321649 2.518120 3.078865 1.082750 0.000000 11 H 3.979110 2.770717 2.955419 1.755909 1.083823 12 C 2.743632 2.888529 3.630255 2.151536 1.501381 13 H 2.980597 3.630304 4.508206 2.440211 2.207476 14 C 2.612046 2.916170 3.484991 3.343019 2.471400 15 H 2.783697 3.678375 4.293016 4.241975 3.458695 16 H 3.032883 2.743580 2.980498 3.716700 2.720190 11 12 13 14 15 11 H 0.000000 12 C 2.145326 0.000000 13 H 3.048392 1.076746 0.000000 14 C 2.701710 1.318179 2.076431 0.000000 15 H 3.767255 2.098100 2.427260 1.074984 0.000000 16 H 2.556548 2.091389 3.041241 1.069336 1.816951 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.1728 C2-C1-H4= 90.1851 C2-C1-H5=136.7091 H4-C1-H5=108.2757 C1-C2-H6= 91.6096 H3-C2-H6=115.8457 C1-C2-C7= 30.8905 H3-C2-C7=122.1634 H6-C2-C7=121.9773 C2-C7-H8=119.889 C2-C1-H9=125.2994 H4-C1-H9= 92.0038 H5-C1-H9= 93.6658 C2-C1-C10=101.5725 H4-C1-C10=108.2236 H5-C1-C10=108.6541 H9-C1-C10= 27.8425 C1-C10-H11=108.2214 C1-C10-C12=108.7443 H11-C10-C12=111.1379 C10-C12-H13=116.8326 C10-C12-C14=122.3174 H13-C12-C14=119.8892 C12-C14-H15=122.1676 C12-C14-H16=121.9738 H15-C14-H16=115.845 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768110 1.224822 -0.215811 2 6 0 1.259738 -1.195738 -0.299034 3 1 0 1.582841 -2.116515 0.152563 4 1 0 0.816340 1.275372 -1.297192 5 1 0 1.241236 2.112175 0.187210 6 1 0 0.825190 -1.281199 -1.272274 7 6 0 1.413395 -0.030086 0.296957 8 1 0 1.857767 0.017225 1.276509 9 1 0 -1.241194 2.111618 -0.187008 10 6 0 -0.768256 1.224798 0.215765 11 1 0 -0.816452 1.275245 1.297340 12 6 0 -1.413409 -0.030193 -0.296992 13 1 0 -1.857805 0.017059 -1.276615 14 6 0 -1.259635 -1.195828 0.299031 15 1 0 -1.582533 -2.116459 -0.152374 16 1 0 -0.825054 -1.281166 1.272343 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5791040 3.7868814 2.3728022 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2260845838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.669912615 A.U. after 13 cycles Convg = 0.1952D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.14D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001178641 0.003839223 0.000485980 2 6 0.003735655 -0.018871619 0.004104570 3 1 -0.000094207 -0.002943691 -0.000493577 4 1 0.000131058 0.000363130 0.000204109 5 1 -0.000200884 0.000118314 -0.000018041 6 1 -0.000748732 -0.000666928 0.000511110 7 6 0.001793976 -0.002171153 -0.000201967 8 1 -0.000633716 -0.000510815 -0.000263775 9 1 0.000009256 -0.000053704 -0.000336459 10 6 0.001433170 -0.003351901 0.002365205 11 1 -0.000264300 -0.000293453 0.000334953 12 6 -0.001797492 0.001911615 -0.001098497 13 1 0.000697438 0.000364542 -0.000411594 14 6 -0.003603084 0.018858935 -0.003957803 15 1 0.000036459 0.002580980 -0.001452897 16 1 0.000684042 0.000826525 0.000228684 ------------------------------------------------------------------- Cartesian Forces: Max 0.018871619 RMS 0.004195414 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.012678( 1) 3 H 2 -0.000480( 2) 1 -0.000299( 16) 4 H 1 -0.000240( 3) 2 -0.000416( 17) 3 -0.002869( 30) 0 5 H 1 -0.000142( 4) 2 0.000363( 18) 3 0.000077( 31) 0 6 H 2 0.000648( 5) 1 0.000996( 19) 4 0.001569( 32) 0 7 C 2 -0.015503( 6) 1 -0.023557( 20) 4 0.001921( 33) 0 8 H 7 -0.000548( 7) 2 0.000651( 21) 1 0.001012( 34) 0 9 H 1 0.000150( 8) 7 0.001083( 22) 2 0.000456( 35) 0 10 C 1 0.021263( 9) 7 0.104679( 23) 2 0.041531( 36) 0 11 H 10 -0.000368( 10) 1 -0.000519( 24) 7 -0.000509( 37) 0 12 C 10 0.008689( 11) 1 0.105452( 25) 7 -0.019895( 38) 0 13 H 12 -0.000598( 12) 10 -0.000416( 26) 1 -0.001133( 39) 0 14 C 12 -0.001646( 13) 10 0.029788( 27) 1 0.043822( 40) 0 15 H 14 -0.000284( 14) 12 -0.001484( 28) 10 -0.004912( 41) 0 16 H 14 0.000599( 15) 12 0.000821( 29) 10 0.001414( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.105451561 RMS 0.026069505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 35 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28905 B2 0.00099 0.39265 B3 0.00151 -0.00007 0.37180 B4 0.00683 0.00026 0.00402 0.37291 B5 -0.00191 0.00329 0.00063 -0.00014 0.40728 B6 -0.18057 0.00354 0.00436 -0.00712 0.00857 B7 0.00008 0.00125 -0.00028 0.00116 -0.00015 B8 0.00072 0.00008 0.00042 0.00061 0.00010 B9 0.03389 0.00048 0.00538 0.00455 -0.00354 B10 -0.00020 0.00003 -0.00088 0.00083 -0.00003 B11 -0.00779 0.00006 0.00000 -0.00067 0.00101 B12 -0.00012 -0.00006 0.00040 0.00007 0.00008 B13 0.00531 -0.00022 0.00043 -0.00012 0.00168 B14 0.00012 0.00018 0.00003 0.00002 0.00031 B15 0.00106 0.00031 -0.00003 -0.00002 -0.00013 A1 0.00976 0.00042 0.00104 0.00112 -0.02116 A2 0.01028 -0.00089 -0.00345 -0.01667 0.00220 A3 0.08073 0.00224 -0.00776 0.00079 -0.00015 A4 0.00091 -0.02288 0.00135 -0.00060 -0.00161 A5 0.43105 -0.03487 0.02860 -0.00825 0.03568 A6 -0.00640 -0.00183 -0.00400 0.00117 0.00532 A7 -0.00667 -0.00025 0.00311 0.00252 -0.00055 A8 0.07743 0.00105 -0.01151 -0.01186 -0.00828 A9 -0.00271 0.00014 0.00378 -0.00066 -0.00022 A10 0.03605 0.00182 -0.00339 0.00518 -0.01307 A11 0.00031 0.00016 0.00103 -0.00015 0.00006 A12 -0.00246 0.00066 -0.00024 0.00027 0.00117 A13 0.00009 -0.00015 0.00006 0.00002 -0.00012 A14 0.00034 -0.00029 -0.00023 0.00005 -0.00009 D1 -0.00173 0.00062 0.01315 0.00410 -0.00263 D2 0.00189 -0.00015 -0.01393 -0.00422 0.00041 D3 0.01276 0.00193 -0.00221 -0.00045 -0.00977 D4 -0.00804 -0.00266 -0.00644 0.01026 0.01344 D5 -0.00262 -0.00058 -0.00002 0.00040 0.00089 D6 -0.00032 -0.00006 -0.00067 -0.00015 -0.00014 D7 0.05494 0.00190 0.01271 -0.01363 -0.01784 D8 -0.00142 -0.00003 0.00065 0.00013 -0.00011 D9 0.00159 0.00066 -0.00162 0.00064 -0.00618 D10 0.00073 0.00014 -0.00055 0.00023 -0.00063 D11 0.00019 0.00055 -0.00114 -0.00045 -0.00346 D12 -0.00042 -0.00019 0.00002 0.00032 -0.00062 D13 0.00097 0.00029 0.00012 0.00016 0.00015 B6 B7 B8 B9 B10 B6 0.84598 B7 0.01256 0.38680 B8 -0.00002 0.00035 0.22386 B9 -0.03490 0.00023 -0.10848 0.33719 B10 0.00080 0.00040 -0.00044 0.00873 0.37139 B11 0.01102 -0.00023 -0.00579 0.04418 0.00506 B12 -0.00009 -0.00006 0.00087 0.00026 -0.00028 B13 -0.00566 -0.00005 -0.00034 -0.00585 0.00145 B14 -0.00038 -0.00006 -0.00037 0.00127 -0.00007 B15 0.00084 0.00008 0.00008 -0.00360 0.00063 A1 0.02738 -0.00209 0.00000 -0.00034 0.00006 A2 0.02553 0.00453 0.00031 -0.00844 -0.00013 A3 -0.09336 -0.00111 0.00177 -0.02827 0.00006 A4 0.03949 0.00529 0.00014 0.00638 -0.00021 A5 -0.14370 0.05001 0.00005 0.01558 0.00152 A6 0.01366 0.00461 -0.00035 -0.00008 -0.00090 A7 0.00125 -0.00110 0.64553 -0.20304 0.02406 A8 -0.07517 0.00231 -0.62904 0.38205 -0.02978 A9 0.00132 0.00090 0.00354 0.03085 -0.00367 A10 -0.03667 -0.00031 0.00608 0.22466 -0.00909 A11 0.00007 0.00003 0.00053 -0.00104 0.00392 A12 0.00447 0.00056 -0.00295 0.05122 -0.00439 A13 -0.00055 0.00026 -0.00001 0.00105 0.00070 A14 -0.00107 0.00029 0.00004 0.00448 0.00158 D1 0.00171 0.00024 0.00214 -0.02144 0.00047 D2 0.00185 -0.00060 -0.00158 0.02224 -0.00046 D3 -0.01631 -0.00122 0.00098 0.01393 0.00017 D4 0.02717 0.00235 0.00036 -0.03861 -0.00448 D5 0.00186 0.00332 -0.00041 -0.00053 0.00069 D6 0.00037 0.00045 -0.03184 0.01660 -0.02788 D7 -0.05478 -0.00077 0.03105 0.06480 0.03020 D8 0.00057 0.00004 0.00741 -0.02179 -0.00412 D9 0.00877 0.00028 -0.01225 -0.00799 -0.01480 D10 -0.00124 0.00008 0.00018 0.00040 0.00070 D11 0.00125 0.00062 -0.00026 0.07535 -0.00068 D12 0.00228 0.00006 0.00044 0.00175 -0.00155 D13 -0.00256 0.00046 0.00025 0.01274 -0.00175 B11 B12 B13 B14 B15 B11 0.32012 B12 0.00465 0.38663 B13 0.01963 0.00741 0.72487 B14 -0.00050 0.00125 0.00596 0.39327 B15 0.00000 -0.00015 0.00499 0.00329 0.40711 A1 0.00004 0.00024 -0.00077 -0.00010 0.00003 A2 -0.00015 -0.00016 -0.00119 -0.00007 -0.00006 A3 -0.00244 -0.00038 -0.00150 -0.00017 -0.00031 A4 0.00056 0.00035 -0.00117 -0.00025 -0.00007 A5 -0.01074 -0.00119 0.00623 -0.00064 0.00058 A6 0.00006 -0.00004 -0.00073 -0.00019 0.00008 A7 0.05478 0.00304 0.00713 0.00334 -0.00118 A8 -0.03036 -0.00425 -0.00416 -0.00167 -0.01200 A9 -0.02705 -0.00231 0.00356 0.00030 -0.00148 A10 0.01199 -0.00068 -0.01006 -0.00011 -0.00989 A11 0.03520 -0.00380 -0.04239 0.00167 -0.00502 A12 0.06474 -0.02492 0.00804 0.00809 -0.01541 A13 0.00576 -0.00220 0.03986 0.00061 -0.02170 A14 -0.00115 0.00539 0.04150 -0.02295 -0.00059 D1 -0.00157 -0.00054 -0.00025 -0.00020 -0.00046 D2 0.00150 0.00059 0.00110 0.00008 0.00012 D3 0.00144 0.00050 -0.00248 0.00037 0.00018 D4 0.00465 -0.00086 0.00171 -0.00030 0.00052 D5 -0.00060 -0.00007 0.00067 -0.00010 0.00061 D6 0.04779 -0.00207 0.01081 0.00201 0.00044 D7 -0.05633 0.00266 -0.00795 -0.00136 -0.00498 D8 0.03471 0.00393 -0.00161 -0.00080 0.00183 D9 -0.00001 -0.00523 0.01811 0.00292 -0.00774 D10 0.00644 -0.00413 -0.00454 0.00089 -0.00180 D11 0.02581 0.00322 0.01577 0.00047 -0.01529 D12 -0.00026 -0.00028 -0.00048 0.00076 -0.00042 D13 0.00890 -0.00056 -0.00006 -0.00040 -0.00839 A1 A2 A3 A4 A5 A1 0.26715 A2 0.00102 0.27224 A3 0.00616 0.03953 0.27634 A4 0.11797 0.00108 -0.00084 0.27619 A5 -0.17031 0.18903 -0.07527 0.14440 2.49237 A6 -0.00375 -0.01993 0.00672 0.01816 -0.27024 A7 -0.00039 0.00018 -0.00762 -0.00021 -0.01109 A8 0.00177 0.02456 0.07208 0.01826 0.00063 A9 0.00023 -0.00696 0.00632 -0.00040 -0.01168 A10 0.00155 0.00811 -0.02225 0.02179 -0.09442 A11 0.00014 -0.00086 0.00029 0.00031 -0.00304 A12 0.00108 -0.00099 -0.00245 0.00007 -0.01367 A13 0.00052 -0.00002 -0.00052 -0.00011 -0.00176 A14 -0.00037 -0.00005 -0.00005 -0.00070 0.00036 D1 0.00511 -0.07758 -0.00364 0.00823 -0.02366 D2 0.00126 0.07613 0.00159 0.00085 0.00562 D3 -0.00462 -0.00207 -0.00250 -0.00761 -0.00539 D4 -0.00039 0.09035 -0.02986 -0.00148 0.12525 D5 -0.00681 -0.00029 0.00100 0.00152 0.01937 D6 -0.00007 -0.00205 0.00213 -0.00009 0.00387 D7 -0.00118 -0.01627 0.08799 0.02174 -0.09659 D8 -0.00003 0.00247 0.00004 -0.00020 -0.00054 D9 -0.00324 0.00462 -0.00453 0.00392 0.00131 D10 -0.00044 0.00012 -0.00086 -0.00013 -0.00102 D11 -0.00025 0.00024 -0.00091 0.00540 -0.02477 D12 0.00004 0.00027 -0.00159 0.00116 0.00217 D13 -0.00007 -0.00058 -0.00151 -0.00023 0.00364 A6 A7 A8 A9 A10 A6 0.29663 A7 0.00199 3.65816 A8 -0.00273 -3.70080 4.71839 A9 -0.00138 -0.06924 0.05026 0.26748 A10 -0.00094 -0.10140 0.66888 0.04612 0.96061 A11 0.00018 -0.00929 0.00780 -0.01288 -0.00954 A12 -0.00175 0.05017 0.06740 0.00774 0.08158 A13 0.00004 0.00683 -0.00600 0.00028 0.00079 A14 -0.00031 -0.00342 0.01849 0.00020 0.01175 D1 0.00060 -0.00811 0.06351 0.00408 -0.01538 D2 0.00026 0.00670 -0.05750 -0.00429 0.01441 D3 0.00099 -0.00321 0.06547 0.00091 0.06507 D4 -0.01140 -0.00021 -0.02760 -0.03348 -0.04016 D5 -0.01059 0.00041 -0.01151 0.00067 -0.00500 D6 -0.00184 -0.07977 0.09218 0.09296 -0.10712 D7 -0.00079 0.07910 0.18630 -0.06480 0.33575 D8 0.00051 -0.13045 0.14187 -0.01130 -0.06723 D9 0.00071 0.16238 -0.24856 0.07298 -0.08907 D10 0.00000 -0.00455 0.00938 -0.00546 0.00917 D11 -0.00047 -0.01043 0.26439 -0.00194 0.25904 D12 0.00035 -0.00478 0.00167 0.00253 0.01216 D13 0.00020 -0.00381 0.05897 0.00334 0.05740 A11 A12 A13 A14 D1 A11 0.29527 A12 0.15111 0.41100 A13 0.00335 0.02673 0.27152 A14 -0.01840 -0.01302 0.11976 0.27641 D1 -0.00139 -0.00064 -0.00015 0.00065 0.14794 D2 0.00117 0.00013 0.00031 -0.00002 -0.11893 D3 -0.00011 -0.00090 -0.00009 -0.00011 -0.01006 D4 0.00015 0.00196 0.00009 -0.00003 -0.07530 D5 0.00015 -0.00154 0.00039 0.00011 0.01714 D6 -0.00677 0.03599 0.00662 0.00065 -0.00021 D7 0.00589 -0.01774 -0.00767 0.00135 0.07732 D8 0.01630 -0.00067 0.00043 0.00130 0.00148 D9 -0.02388 0.03449 0.00151 0.00046 0.00104 D10 0.01711 0.01925 0.00015 0.00049 -0.00026 D11 -0.01186 0.07689 -0.00123 0.01431 0.00153 D12 0.00466 -0.00311 -0.00594 -0.00181 -0.00070 D13 0.00648 0.02115 0.00322 0.00580 -0.00108 D2 D3 D4 D5 D6 D2 0.11857 D3 0.00013 0.14836 D4 0.05511 -0.14183 0.42068 D5 -0.00040 0.04786 -0.06809 0.09469 D6 0.00018 -0.00003 0.00033 0.00073 0.52238 D7 -0.07699 0.06857 -0.29437 -0.00404 -0.52635 D8 -0.00138 -0.00047 -0.00081 -0.00011 0.16383 D9 -0.00014 0.02307 -0.02666 -0.00110 0.18127 D10 0.00033 -0.00073 0.00141 -0.00082 -0.00159 D11 -0.00156 0.02738 -0.02715 -0.00287 0.00189 D12 0.00112 -0.00016 0.00122 -0.00026 -0.00584 D13 0.00105 -0.00071 0.00116 0.00059 -0.00189 D7 D8 D9 D10 D11 D7 0.97436 D8 -0.16160 0.24141 D9 -0.13838 -0.12511 0.29096 D10 0.00445 0.00244 -0.00231 0.10184 D11 0.12348 0.00594 0.03609 -0.09389 0.28979 D12 0.00401 -0.00214 0.00048 -0.03159 0.03103 D13 0.02355 -0.00092 0.01904 -0.04137 0.09952 D12 D13 D12 0.09134 D13 -0.01457 0.10636 ANGLE THETA= 110.15055 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.67024 0.00010 0.00000 0.00008 0.00008 4.67031 B2 2.03193 -0.00102 0.00000 -0.00176 -0.00176 2.03017 B3 2.04778 -0.00027 0.00000 -0.00050 -0.00050 2.04727 B4 2.04725 0.00009 0.00000 0.00016 0.00016 2.04741 B5 2.02062 0.00133 0.00000 0.00222 0.00222 2.02285 B6 2.49097 0.00005 0.00000 0.00014 0.00014 2.49111 B7 2.03462 -0.00082 0.00000 -0.00142 -0.00142 2.03320 B8 4.15075 0.00047 0.00000 0.00103 0.00103 4.15178 B9 3.01568 0.00017 0.00000 0.00040 0.00040 3.01609 B10 2.04813 -0.00044 0.00000 -0.00080 -0.00080 2.04733 B11 2.83720 -0.00002 0.00000 -0.00003 -0.00003 2.83717 B12 2.03476 -0.00088 0.00000 -0.00153 -0.00153 2.03323 B13 2.49100 0.00005 0.00000 0.00012 0.00012 2.49112 B14 2.03143 -0.00078 0.00000 -0.00134 -0.00134 2.03009 B15 2.02075 0.00126 0.00000 0.00212 0.00212 2.02287 A1 2.65592 0.00001 0.00000 0.00007 0.00007 2.65599 A2 1.57403 0.00001 0.00000 0.00007 0.00007 1.57409 A3 2.38602 -0.00004 0.00000 -0.00002 -0.00002 2.38601 A4 1.59889 -0.00003 0.00000 -0.00011 -0.00011 1.59878 A5 0.53914 -0.00001 0.00000 -0.00001 -0.00001 0.53913 A6 2.09246 -0.00005 0.00000 -0.00012 -0.00012 2.09234 A7 2.38350 0.00038 0.00000 0.00010 0.00010 2.38360 A8 1.89801 -0.00005 0.00000 -0.00007 -0.00007 1.89794 A9 1.88882 0.00001 0.00000 0.00000 0.00000 1.88882 A10 1.89795 0.00016 0.00000 -0.00003 -0.00003 1.89792 A11 2.03911 0.00005 0.00000 0.00012 0.00012 2.03924 A12 2.13484 -0.00001 0.00000 -0.00007 -0.00007 2.13478 A13 2.13223 0.00001 0.00000 0.00006 0.00006 2.13229 A14 2.12885 -0.00005 0.00000 -0.00012 -0.00012 2.12872 D1 2.81973 0.00000 0.00000 0.00006 0.00006 2.81980 D2 0.77009 -0.00003 0.00000 -0.00018 -0.00018 0.76990 D3 -0.48014 0.00003 0.00000 0.00019 0.00019 -0.47996 D4 2.48781 0.00002 0.00000 0.00007 0.00007 2.48788 D5 2.93957 0.00000 0.00000 -0.00006 -0.00006 2.93951 D6 1.34180 0.00003 0.00000 0.00008 0.00008 1.34189 D7 1.36722 0.00006 0.00000 0.00003 0.00003 1.36726 D8 1.13056 -0.00001 0.00000 -0.00008 -0.00008 1.13049 D9 -0.97848 -0.00020 0.00000 -0.00024 -0.00024 -0.97871 D10 -1.57819 0.00006 0.00000 0.00015 0.00015 -1.57804 D11 1.36720 0.00010 0.00000 0.00007 0.00007 1.36727 D12 -2.96093 -0.00002 0.00000 -0.00003 -0.00003 -2.96095 D13 0.20502 0.00002 0.00000 0.00012 0.00012 0.20515 Item Value Threshold Pt 35 Converged? Maximum Force 0.001327 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.002223 0.001800 NO RMS Displacement 0.000709 0.001200 YES Predicted change in energy=-4.100713D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.471422( 1) 3 3 H 2 1.074321( 2) 1 152.177( 16) 4 4 H 1 1.083369( 3) 2 90.189( 17) 3 161.562( 30) 0 5 5 H 1 1.083445( 4) 2 136.708( 18) 3 44.112( 31) 0 6 6 H 2 1.070444( 5) 1 91.603( 19) 4 -27.499( 32) 0 7 7 C 2 1.318238( 6) 1 30.890( 20) 4 142.545( 33) 0 8 8 H 7 1.075924( 7) 2 119.882( 21) 1 168.422( 34) 0 9 9 H 1 2.197028( 8) 7 136.570( 22) 2 76.884( 35) 0 10 10 C 1 1.596044( 9) 7 108.744( 23) 2 78.338( 36) 0 11 11 H 10 1.083401( 10) 1 108.221( 24) 7 64.772( 37) 0 12 12 C 10 1.501363( 11) 1 108.743( 25) 7 -56.076( 38) 0 13 13 H 12 1.075937( 12) 10 116.840( 26) 1 -90.415( 39) 0 14 14 C 12 1.318243( 13) 10 122.314( 27) 1 78.339( 40) 0 15 15 H 14 1.074275( 14) 12 122.171( 28) 10 -169.650( 41) 0 16 16 H 14 1.070456( 15) 12 121.967( 29) 10 11.754( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.471422 3 1 0 0.501434 0.000000 3.421542 4 1 0 -1.027753 -0.342637 -0.003573 5 1 0 0.533410 -0.517131 -0.788608 6 1 0 -1.056670 0.168530 2.501373 7 6 0 0.639838 -0.220528 1.340172 8 1 0 1.702491 -0.388740 1.349352 9 1 0 -0.489884 1.724739 -1.269733 10 6 0 0.005927 1.563606 -0.320091 11 1 0 1.035852 1.885987 -0.415404 12 6 0 -0.686948 2.287530 0.797920 13 1 0 -1.747623 2.436791 0.696279 14 6 0 -0.096318 2.534640 1.950246 15 1 0 -0.636510 2.903687 2.802340 16 1 0 0.956764 2.400374 2.087605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.471422 0.000000 3 H 3.458090 1.074321 0.000000 4 H 1.083369 2.701718 3.766594 0.000000 5 H 1.083445 3.343613 4.241912 1.756120 0.000000 6 H 2.720629 1.070444 1.817362 2.556733 3.717857 7 C 1.501361 1.318238 2.097592 2.145092 2.151977 8 H 2.206886 2.075726 2.426444 3.047419 2.440104 9 H 2.197028 4.148609 5.095636 2.483245 2.510894 10 C 1.596044 3.199600 4.085365 2.191447 2.197092 11 H 2.191460 3.600514 4.308678 3.065099 2.483285 12 C 2.518208 2.916385 3.678103 2.770617 3.445645 13 H 3.078463 3.484719 4.292233 2.955203 4.016671 14 C 3.199553 2.589460 2.991057 3.600515 4.148637 15 H 4.085297 2.990995 3.179580 4.308693 5.095647 16 H 3.321941 2.612376 2.783615 3.979378 4.118697 6 7 8 9 10 6 H 0.000000 7 C 2.092341 0.000000 8 H 3.041492 1.075924 0.000000 9 H 4.118771 3.445568 4.016579 0.000000 10 C 3.322048 2.518223 3.078477 1.083334 0.000000 11 H 3.979433 2.770610 2.955191 1.756061 1.083401 12 C 2.743831 2.888729 3.629865 2.151920 1.501363 13 H 2.980064 3.629863 4.507040 2.440108 2.206897 14 C 2.612373 2.916345 3.484672 3.343516 2.471395 15 H 2.783558 3.678005 4.292107 4.241839 3.458051 16 H 3.034180 2.743762 2.979981 3.717660 2.720528 11 12 13 14 15 11 H 0.000000 12 C 2.145095 0.000000 13 H 3.047450 1.075937 0.000000 14 C 2.701640 1.318243 2.075769 0.000000 15 H 3.766481 2.097592 2.426531 1.074275 0.000000 16 H 2.556541 2.092322 3.041516 1.070456 1.817331 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.1767 C2-C1-H4= 90.189 C2-C1-H5=136.7082 H4-C1-H5=108.2821 C1-C2-H6= 91.6033 H3-C2-H6=115.8486 C1-C2-C7= 30.8901 H3-C2-C7=122.1676 H6-C2-C7=121.9701 C2-C7-H8=119.8822 C2-C1-H9=125.3052 H4-C1-H9= 91.997 H5-C1-H9= 93.6588 C2-C1-C10=101.5693 H4-C1-C10=108.2222 H5-C1-C10=108.6506 H9-C1-C10= 27.8522 C1-C10-H11=108.2214 C1-C10-C12=108.7428 H11-C10-C12=111.1464 C10-C12-H13=116.8397 C10-C12-C14=122.3137 H13-C12-C14=119.885 C12-C14-H15=122.1711 C12-C14-H16=121.9668 H15-C14-H16=115.8484 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768157 1.224829 0.215835 2 6 0 -1.259880 -1.195758 0.298873 3 1 0 -1.582712 -2.115730 -0.152344 4 1 0 -0.816324 1.275350 1.296953 5 1 0 -1.241222 2.112269 -0.187292 6 1 0 -0.824979 -1.281259 1.273245 7 6 0 -1.413478 -0.029991 -0.297071 8 1 0 -1.857461 0.017246 -1.275978 9 1 0 1.241588 2.111981 0.187199 10 6 0 0.768406 1.224693 -0.215828 11 1 0 0.816567 1.275135 -1.296982 12 6 0 1.413484 -0.030245 0.297103 13 1 0 1.857465 0.016922 1.276029 14 6 0 1.259643 -1.195964 -0.298878 15 1 0 1.582246 -2.116012 0.152239 16 1 0 0.824721 -1.281283 -1.273270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5791575 3.7865930 2.3727106 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2243201595 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.669918623 A.U. after 13 cycles Convg = 0.2009D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.91D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000972751 0.003933160 0.000432276 2 6 0.002595014 -0.018753330 0.003460075 3 1 0.000209915 -0.002938237 0.000118067 4 1 -0.000035530 0.000302265 0.000204774 5 1 -0.000235675 0.000149569 0.000016649 6 1 0.000132623 -0.000812834 0.000481317 7 6 0.001185102 -0.002051793 -0.000130651 8 1 -0.000089717 -0.000598738 -0.000270888 9 1 0.000196669 -0.000118610 0.000017479 10 6 0.000977518 -0.003443273 0.002049785 11 1 0.000003865 -0.000204202 0.000309203 12 6 -0.001165620 0.001826603 -0.000973036 13 1 0.000114933 0.000444874 -0.000476124 14 6 -0.002553037 0.018569829 -0.004327138 15 1 -0.000209789 0.002757202 -0.001030429 16 1 -0.000153520 0.000937515 0.000118638 ------------------------------------------------------------------- Cartesian Forces: Max 0.018753330 RMS 0.004097434 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.012675( 1) 3 H 2 0.000202( 2) 1 -0.000265( 16) 4 H 1 -0.000063( 3) 2 -0.000419( 17) 3 -0.002864( 30) 0 5 H 1 -0.000200( 4) 2 0.000384( 18) 3 0.000080( 31) 0 6 H 2 -0.000245( 5) 1 0.000988( 19) 4 0.001581( 32) 0 7 C 2 -0.015586( 6) 1 -0.023637( 20) 4 0.001893( 33) 0 8 H 7 0.000003( 7) 2 0.000675( 21) 1 0.001012( 34) 0 9 H 1 -0.000147( 8) 7 -0.000061( 22) 2 0.000504( 35) 0 10 C 1 0.021321( 9) 7 0.105808( 23) 2 0.041522( 36) 0 11 H 10 -0.000084( 10) 1 -0.000508( 24) 7 -0.000510( 37) 0 12 C 10 0.008681( 11) 1 0.105432( 25) 7 -0.019856( 38) 0 13 H 12 -0.000007( 12) 10 -0.000433( 26) 1 -0.001136( 39) 0 14 C 12 -0.001713( 13) 10 0.029773( 27) 1 0.043857( 40) 0 15 H 14 0.000235( 14) 12 -0.001447( 28) 10 -0.004904( 41) 0 16 H 14 -0.000253( 15) 12 0.000822( 29) 10 0.001423( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.105808125 RMS 0.026178536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 35 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28905 B2 0.00099 0.39482 B3 0.00151 -0.00007 0.37240 B4 0.00684 0.00026 0.00401 0.37272 B5 -0.00191 0.00329 0.00063 -0.00014 0.40446 B6 -0.18055 0.00351 0.00437 -0.00712 0.00860 B7 0.00007 0.00125 -0.00028 0.00116 -0.00015 B8 0.00072 0.00008 0.00042 0.00061 0.00010 B9 0.03388 0.00048 0.00537 0.00455 -0.00354 B10 -0.00020 0.00003 -0.00088 0.00083 -0.00003 B11 -0.00781 0.00006 0.00000 -0.00067 0.00101 B12 -0.00012 -0.00006 0.00040 0.00007 0.00008 B13 0.00531 -0.00022 0.00043 -0.00012 0.00168 B14 0.00012 0.00018 0.00003 0.00002 0.00031 B15 0.00106 0.00031 -0.00003 -0.00002 -0.00014 A1 0.00977 0.00047 0.00104 0.00112 -0.02122 A2 0.01028 -0.00089 -0.00344 -0.01668 0.00220 A3 0.08073 0.00224 -0.00776 0.00079 -0.00015 A4 0.00092 -0.02281 0.00135 -0.00060 -0.00165 A5 0.43112 -0.03485 0.02859 -0.00824 0.03569 A6 -0.00642 -0.00183 -0.00400 0.00117 0.00532 A7 -0.00667 -0.00025 0.00311 0.00253 -0.00056 A8 0.07735 0.00105 -0.01151 -0.01186 -0.00827 A9 -0.00271 0.00014 0.00378 -0.00065 -0.00022 A10 0.03600 0.00183 -0.00339 0.00517 -0.01306 A11 0.00031 0.00016 0.00103 -0.00015 0.00006 A12 -0.00247 0.00067 -0.00024 0.00027 0.00118 A13 0.00009 -0.00015 0.00006 0.00002 -0.00012 A14 0.00034 -0.00029 -0.00023 0.00005 -0.00009 D1 -0.00172 0.00062 0.01315 0.00410 -0.00264 D2 0.00188 -0.00015 -0.01392 -0.00422 0.00041 D3 0.01278 0.00193 -0.00221 -0.00045 -0.00978 D4 -0.00806 -0.00266 -0.00643 0.01026 0.01346 D5 -0.00261 -0.00057 -0.00002 0.00040 0.00089 D6 -0.00033 -0.00006 -0.00067 -0.00015 -0.00014 D7 0.05495 0.00190 0.01270 -0.01363 -0.01784 D8 -0.00142 -0.00003 0.00065 0.00013 -0.00011 D9 0.00161 0.00066 -0.00162 0.00064 -0.00619 D10 0.00073 0.00014 -0.00055 0.00023 -0.00063 D11 0.00017 0.00055 -0.00114 -0.00045 -0.00347 D12 -0.00042 -0.00019 0.00002 0.00032 -0.00063 D13 0.00096 0.00029 0.00012 0.00016 0.00014 B6 B7 B8 B9 B10 B6 0.84565 B7 0.01255 0.38853 B8 -0.00001 0.00035 0.22325 B9 -0.03489 0.00023 -0.10825 0.33697 B10 0.00080 0.00040 -0.00043 0.00871 0.37233 B11 0.01104 -0.00023 -0.00577 0.04416 0.00505 B12 -0.00009 -0.00006 0.00087 0.00026 -0.00028 B13 -0.00567 -0.00005 -0.00034 -0.00585 0.00144 B14 -0.00038 -0.00006 -0.00037 0.00127 -0.00007 B15 0.00084 0.00008 0.00008 -0.00360 0.00063 A1 0.02739 -0.00209 0.00001 -0.00034 0.00006 A2 0.02552 0.00453 0.00031 -0.00844 -0.00013 A3 -0.09336 -0.00111 0.00177 -0.02826 0.00006 A4 0.03945 0.00528 0.00014 0.00639 -0.00021 A5 -0.14377 0.04996 0.00004 0.01558 0.00152 A6 0.01368 0.00462 -0.00035 -0.00009 -0.00089 A7 0.00125 -0.00110 0.64304 -0.20135 0.02405 A8 -0.07509 0.00231 -0.62656 0.38031 -0.02976 A9 0.00132 0.00090 0.00353 0.03087 -0.00367 A10 -0.03660 -0.00032 0.00605 0.22462 -0.00908 A11 0.00007 0.00003 0.00054 -0.00104 0.00392 A12 0.00449 0.00056 -0.00295 0.05121 -0.00440 A13 -0.00055 0.00026 -0.00001 0.00104 0.00070 A14 -0.00107 0.00029 0.00004 0.00449 0.00157 D1 0.00170 0.00024 0.00214 -0.02144 0.00047 D2 0.00186 -0.00060 -0.00158 0.02223 -0.00046 D3 -0.01632 -0.00122 0.00098 0.01396 0.00017 D4 0.02717 0.00235 0.00035 -0.03865 -0.00448 D5 0.00186 0.00332 -0.00041 -0.00053 0.00069 D6 0.00037 0.00045 -0.03169 0.01651 -0.02783 D7 -0.05477 -0.00077 0.03091 0.06493 0.03015 D8 0.00057 0.00004 0.00738 -0.02177 -0.00410 D9 0.00875 0.00028 -0.01222 -0.00799 -0.01479 D10 -0.00124 0.00008 0.00018 0.00040 0.00070 D11 0.00126 0.00062 -0.00026 0.07537 -0.00068 D12 0.00228 0.00006 0.00044 0.00175 -0.00155 D13 -0.00257 0.00046 0.00025 0.01276 -0.00175 B11 B12 B13 B14 B15 B11 0.32014 B12 0.00464 0.38850 B13 0.01965 0.00739 0.72462 B14 -0.00050 0.00125 0.00594 0.39493 B15 0.00000 -0.00015 0.00502 0.00329 0.40443 A1 0.00004 0.00024 -0.00077 -0.00010 0.00003 A2 -0.00015 -0.00016 -0.00119 -0.00007 -0.00006 A3 -0.00244 -0.00038 -0.00150 -0.00017 -0.00031 A4 0.00056 0.00035 -0.00117 -0.00025 -0.00007 A5 -0.01074 -0.00119 0.00623 -0.00065 0.00058 A6 0.00006 -0.00004 -0.00073 -0.00019 0.00008 A7 0.05477 0.00303 0.00714 0.00334 -0.00118 A8 -0.03040 -0.00425 -0.00415 -0.00166 -0.01199 A9 -0.02707 -0.00231 0.00357 0.00030 -0.00148 A10 0.01192 -0.00067 -0.01004 -0.00011 -0.00989 A11 0.03523 -0.00381 -0.04240 0.00167 -0.00503 A12 0.06472 -0.02491 0.00806 0.00810 -0.01541 A13 0.00576 -0.00220 0.03987 0.00066 -0.02174 A14 -0.00116 0.00538 0.04147 -0.02289 -0.00062 D1 -0.00157 -0.00054 -0.00025 -0.00020 -0.00047 D2 0.00150 0.00059 0.00110 0.00008 0.00012 D3 0.00144 0.00051 -0.00249 0.00037 0.00018 D4 0.00466 -0.00086 0.00172 -0.00030 0.00053 D5 -0.00060 -0.00007 0.00067 -0.00010 0.00061 D6 0.04775 -0.00208 0.01080 0.00201 0.00044 D7 -0.05630 0.00266 -0.00795 -0.00136 -0.00499 D8 0.03472 0.00393 -0.00162 -0.00080 0.00183 D9 -0.00002 -0.00522 0.01811 0.00291 -0.00776 D10 0.00644 -0.00413 -0.00455 0.00089 -0.00180 D11 0.02581 0.00322 0.01579 0.00047 -0.01529 D12 -0.00027 -0.00028 -0.00048 0.00076 -0.00041 D13 0.00891 -0.00056 -0.00006 -0.00040 -0.00840 A1 A2 A3 A4 A5 A1 0.26714 A2 0.00102 0.27222 A3 0.00616 0.03955 0.27633 A4 0.11795 0.00108 -0.00084 0.27617 A5 -0.17032 0.18906 -0.07528 0.14434 2.49284 A6 -0.00377 -0.01993 0.00672 0.01817 -0.27028 A7 -0.00039 0.00018 -0.00762 -0.00021 -0.01109 A8 0.00177 0.02456 0.07204 0.01827 0.00063 A9 0.00023 -0.00696 0.00632 -0.00040 -0.01168 A10 0.00155 0.00811 -0.02224 0.02183 -0.09443 A11 0.00014 -0.00086 0.00029 0.00031 -0.00304 A12 0.00108 -0.00099 -0.00245 0.00007 -0.01367 A13 0.00052 -0.00002 -0.00052 -0.00011 -0.00176 A14 -0.00037 -0.00005 -0.00005 -0.00070 0.00036 D1 0.00512 -0.07758 -0.00365 0.00822 -0.02366 D2 0.00126 0.07613 0.00161 0.00085 0.00561 D3 -0.00463 -0.00208 -0.00250 -0.00759 -0.00542 D4 -0.00039 0.09034 -0.02986 -0.00150 0.12528 D5 -0.00681 -0.00028 0.00101 0.00152 0.01940 D6 -0.00007 -0.00205 0.00213 -0.00009 0.00387 D7 -0.00118 -0.01626 0.08796 0.02178 -0.09661 D8 -0.00003 0.00246 0.00004 -0.00020 -0.00053 D9 -0.00325 0.00462 -0.00453 0.00393 0.00129 D10 -0.00044 0.00012 -0.00086 -0.00013 -0.00102 D11 -0.00025 0.00024 -0.00091 0.00541 -0.02479 D12 0.00004 0.00027 -0.00159 0.00117 0.00218 D13 -0.00007 -0.00058 -0.00151 -0.00023 0.00363 A6 A7 A8 A9 A10 A6 0.29666 A7 0.00199 3.64892 A8 -0.00273 -3.69153 4.70880 A9 -0.00138 -0.06926 0.05027 0.26745 A10 -0.00094 -0.10134 0.66860 0.04613 0.96027 A11 0.00018 -0.00927 0.00778 -0.01288 -0.00955 A12 -0.00175 0.05019 0.06735 0.00776 0.08150 A13 0.00004 0.00683 -0.00600 0.00028 0.00079 A14 -0.00031 -0.00341 0.01851 0.00020 0.01175 D1 0.00060 -0.00811 0.06351 0.00408 -0.01538 D2 0.00026 0.00670 -0.05750 -0.00429 0.01441 D3 0.00099 -0.00321 0.06555 0.00091 0.06517 D4 -0.01139 -0.00022 -0.02767 -0.03348 -0.04026 D5 -0.01060 0.00041 -0.01152 0.00067 -0.00502 D6 -0.00183 -0.07917 0.09162 0.09290 -0.10706 D7 -0.00079 0.07851 0.18690 -0.06473 0.33576 D8 0.00051 -0.13053 0.14194 -0.01130 -0.06723 D9 0.00072 0.16235 -0.24843 0.07297 -0.08893 D10 0.00000 -0.00455 0.00939 -0.00546 0.00918 D11 -0.00047 -0.01044 0.26446 -0.00195 0.25905 D12 0.00035 -0.00479 0.00168 0.00253 0.01216 D13 0.00020 -0.00381 0.05906 0.00334 0.05746 A11 A12 A13 A14 D1 A11 0.29531 A12 0.15112 0.41103 A13 0.00337 0.02676 0.27149 A14 -0.01840 -0.01301 0.11973 0.27637 D1 -0.00139 -0.00064 -0.00015 0.00065 0.14791 D2 0.00117 0.00013 0.00032 -0.00002 -0.11892 D3 -0.00012 -0.00090 -0.00008 -0.00011 -0.01006 D4 0.00015 0.00196 0.00009 -0.00003 -0.07528 D5 0.00015 -0.00154 0.00039 0.00011 0.01714 D6 -0.00677 0.03597 0.00662 0.00065 -0.00021 D7 0.00589 -0.01774 -0.00768 0.00135 0.07732 D8 0.01631 -0.00068 0.00043 0.00129 0.00148 D9 -0.02388 0.03454 0.00150 0.00047 0.00103 D10 0.01711 0.01926 0.00015 0.00049 -0.00026 D11 -0.01187 0.07692 -0.00124 0.01432 0.00154 D12 0.00466 -0.00311 -0.00594 -0.00182 -0.00070 D13 0.00648 0.02119 0.00323 0.00582 -0.00108 D2 D3 D4 D5 D6 D2 0.11856 D3 0.00013 0.14838 D4 0.05511 -0.14186 0.42068 D5 -0.00040 0.04786 -0.06809 0.09471 D6 0.00018 -0.00003 0.00034 0.00073 0.52354 D7 -0.07700 0.06867 -0.29445 -0.00405 -0.52750 D8 -0.00138 -0.00047 -0.00081 -0.00011 0.16375 D9 -0.00013 0.02307 -0.02665 -0.00109 0.18123 D10 0.00033 -0.00073 0.00142 -0.00083 -0.00159 D11 -0.00156 0.02739 -0.02716 -0.00287 0.00189 D12 0.00112 -0.00016 0.00122 -0.00026 -0.00584 D13 0.00106 -0.00072 0.00117 0.00059 -0.00189 D7 D8 D9 D10 D11 D7 0.97565 D8 -0.16152 0.24138 D9 -0.13833 -0.12509 0.29091 D10 0.00445 0.00244 -0.00231 0.10185 D11 0.12351 0.00595 0.03612 -0.09389 0.28995 D12 0.00401 -0.00214 0.00048 -0.03158 0.03102 D13 0.02357 -0.00092 0.01905 -0.04136 0.09961 D12 D13 D12 0.09132 D13 -0.01456 0.10639 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 123.11277 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.67031 0.00000 0.00000 0.00000 0.00000 4.67031 B2 2.03017 0.00000 0.00000 0.00000 0.00000 2.03018 B3 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 B4 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 B5 2.02285 0.00000 0.00000 0.00000 0.00001 2.02285 B6 2.49111 0.00000 0.00000 0.00000 0.00000 2.49111 B7 2.03320 0.00000 0.00000 0.00000 0.00000 2.03320 B8 4.15178 0.00000 0.00000 0.00000 0.00000 4.15178 B9 3.01609 0.00000 0.00000 0.00000 0.00000 3.01608 B10 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 B11 2.83717 0.00000 0.00000 0.00000 0.00000 2.83716 B12 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 B13 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 B14 2.03009 0.00000 0.00000 0.00000 0.00000 2.03009 B15 2.02287 0.00000 0.00000 0.00000 0.00000 2.02287 A1 2.65599 0.00000 0.00000 0.00000 0.00000 2.65598 A2 1.57409 0.00000 0.00000 0.00000 0.00000 1.57409 A3 2.38601 0.00000 0.00000 0.00000 0.00000 2.38601 A4 1.59878 0.00000 0.00000 0.00000 0.00000 1.59878 A5 0.53913 0.00000 0.00000 0.00000 0.00000 0.53913 A6 2.09234 0.00000 0.00000 0.00000 0.00000 2.09234 A7 2.38360 0.00000 0.00000 0.00000 0.00000 2.38361 A8 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A9 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A10 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A11 2.03924 0.00000 0.00000 0.00000 0.00000 2.03923 A12 2.13478 0.00000 0.00000 0.00000 0.00000 2.13478 A13 2.13229 0.00000 0.00000 0.00000 0.00000 2.13229 A14 2.12872 0.00000 0.00000 0.00000 0.00000 2.12872 D1 2.81980 0.00000 0.00000 -0.00002 -0.00002 2.81977 D2 0.76990 0.00000 0.00000 -0.00002 -0.00002 0.76988 D3 -0.47996 0.00000 0.00000 0.00000 0.00000 -0.47996 D4 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 D5 2.93951 0.00000 0.00000 0.00000 0.00000 2.93951 D6 1.34189 0.00000 0.00000 -0.00001 -0.00001 1.34188 D7 1.36726 0.00000 0.00000 -0.00001 0.00000 1.36725 D8 1.13049 0.00000 0.00000 0.00000 0.00000 1.13049 D9 -0.97871 0.00000 0.00000 0.00001 0.00001 -0.97871 D10 -1.57804 0.00000 0.00000 0.00000 0.00000 -1.57804 D11 1.36727 0.00000 0.00000 -0.00001 -0.00001 1.36726 D12 -2.96095 0.00000 0.00000 -0.00001 -0.00001 -2.96096 D13 0.20515 0.00000 0.00000 0.00000 0.00000 0.20515 Item Value Threshold Pt 35 Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in energy=-3.321073D-11 Optimization completed. -- Optimized point # 35 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4714 -DE/DX = 0.0127 ! ! B2 1.0743 -DE/DX = 0.0002 ! ! B3 1.0834 -DE/DX = -0.0001 ! ! B4 1.0834 -DE/DX = -0.0002 ! ! B5 1.0704 -DE/DX = -0.0002 ! ! B6 1.3182 -DE/DX = -0.0156 ! ! B7 1.0759 -DE/DX = 0.0 ! ! B8 2.197 -DE/DX = -0.0001 ! ! B9 1.596 -DE/DX = 0.0213 ! ! B10 1.0834 -DE/DX = -0.0001 ! ! B11 1.5014 -DE/DX = 0.0087 ! ! B12 1.0759 -DE/DX = 0.0 ! ! B13 1.3182 -DE/DX = -0.0017 ! ! B14 1.0743 -DE/DX = 0.0002 ! ! B15 1.0705 -DE/DX = -0.0003 ! ! A1 152.1767 -DE/DX = -0.0003 ! ! A2 90.1889 -DE/DX = -0.0004 ! ! A3 136.7083 -DE/DX = 0.0004 ! ! A4 91.6033 -DE/DX = 0.001 ! ! A5 30.8901 -DE/DX = -0.0236 ! ! A6 119.8823 -DE/DX = 0.0007 ! ! A7 136.5705 -DE/DX = -0.0001 ! ! A8 108.744 -DE/DX = 0.1058 ! ! A9 108.2213 -DE/DX = -0.0005 ! ! A10 108.7429 -DE/DX = 0.1054 ! ! A11 116.8395 -DE/DX = -0.0004 ! ! A12 122.3138 -DE/DX = 0.0298 ! ! A13 122.171 -DE/DX = -0.0014 ! ! A14 121.9667 -DE/DX = 0.0008 ! ! D1 161.5611 -DE/DX = -0.0029 ! ! D2 44.1111 -DE/DX = 0.0001 ! ! D3 -27.4995 -DE/DX = 0.0016 ! ! D4 142.5451 -DE/DX = 0.0019 ! ! D5 168.4216 -DE/DX = 0.001 ! ! D6 76.8841 -DE/DX = 0.0005 ! ! D7 78.3377 -DE/DX = 0.0415 ! ! D8 64.7722 -DE/DX = -0.0005 ! ! D9 -56.0759 -DE/DX = -0.0199 ! ! D10 -90.415 -DE/DX = -0.0011 ! ! D11 78.3383 -DE/DX = 0.0439 ! ! D12 -169.6504 -DE/DX = -0.0049 ! ! D13 11.7542 -DE/DX = 0.0014 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.09953 NET REACTION COORDINATE UP TO THIS POINT = 3.49490 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.472864( 1) 3 3 H 2 1.073438( 2) 1 152.194( 16) 4 4 H 1 1.083170( 3) 2 90.097( 17) 3 161.138( 30) 0 5 5 H 1 1.083584( 4) 2 136.506( 18) 3 43.967( 31) 0 6 6 H 2 1.071637( 5) 1 91.581( 19) 4 -27.744( 32) 0 7 7 C 2 1.318049( 6) 1 30.850( 20) 4 142.776( 33) 0 8 8 H 7 1.075233( 7) 2 119.882( 21) 1 168.859( 34) 0 9 9 H 1 2.194742( 8) 7 136.701( 22) 2 77.314( 35) 0 10 10 C 1 1.592451( 9) 7 108.829( 23) 2 78.704( 36) 0 11 11 H 10 1.083057( 10) 1 108.278( 24) 7 64.664( 37) 0 12 12 C 10 1.501970( 11) 1 108.831( 25) 7 -56.202( 38) 0 13 13 H 12 1.075191( 12) 10 116.826( 26) 1 -90.474( 39) 0 14 14 C 12 1.318044( 13) 10 122.401( 27) 1 78.706( 40) 0 15 15 H 14 1.073597( 14) 12 122.165( 28) 10 -170.003( 41) 0 16 16 H 14 1.071593( 15) 12 121.958( 29) 10 11.190( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.472864 3 1 0 0.500739 0.000000 3.422353 4 1 0 -1.025003 -0.350175 -0.001825 5 1 0 0.536785 -0.517765 -0.786089 6 1 0 -1.058384 0.165397 2.502434 7 6 0 0.641478 -0.212927 1.341307 8 1 0 1.704248 -0.375897 1.350462 9 1 0 -0.499747 1.713086 -1.277685 10 6 0 -0.004118 1.558693 -0.326127 11 1 0 1.023091 1.888521 -0.421364 12 6 0 -0.704002 2.284996 0.786779 13 1 0 -1.764449 2.427847 0.681512 14 6 0 -0.116719 2.549313 1.936768 15 1 0 -0.660185 2.924956 2.783023 16 1 0 0.937560 2.419709 2.078230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.472864 0.000000 3 H 3.458792 1.073438 0.000000 4 H 1.083170 2.701360 3.765038 0.000000 5 H 1.083584 3.343202 4.240326 1.755659 0.000000 6 H 2.722078 1.071637 1.817821 2.556999 3.718287 7 C 1.501978 1.318049 2.096640 2.144761 2.151674 8 H 2.206696 2.074982 2.425380 3.046007 2.438841 9 H 2.194742 4.153436 5.101568 2.482088 2.508538 10 C 1.592451 3.203731 4.090906 2.188871 2.194498 11 H 2.188783 3.604134 4.314339 3.063080 2.481880 12 C 2.517111 2.925698 3.690374 2.769308 3.445133 13 H 3.077690 3.495235 4.305547 2.954849 4.015739 14 C 3.203700 2.607685 3.014501 3.604186 4.153070 15 H 4.091018 3.014533 3.211208 4.314505 5.101336 16 H 3.324613 2.624833 2.802227 3.981274 4.122341 6 7 8 9 10 6 H 0.000000 7 C 2.093053 0.000000 8 H 3.041739 1.075233 0.000000 9 H 4.122707 3.445438 4.016043 0.000000 10 C 3.324681 2.517095 3.077679 1.083950 0.000000 11 H 3.981241 2.769245 2.954815 1.755875 1.083057 12 C 2.749865 2.890923 3.632873 2.151932 1.501970 13 H 2.988806 3.632836 4.510026 2.439017 2.206701 14 C 2.624836 2.925646 3.495216 3.343456 2.472793 15 H 2.802223 3.690417 4.305625 4.240721 3.458889 16 H 3.040668 2.749816 2.988792 3.718512 2.721955 11 12 13 14 15 11 H 0.000000 12 C 2.144680 0.000000 13 H 3.045913 1.075191 0.000000 14 C 2.701222 1.318044 2.074955 0.000000 15 H 3.765064 2.096773 2.425462 1.073597 0.000000 16 H 2.556843 2.093017 3.041667 1.071593 1.817910 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.1939 C2-C1-H4= 90.0965 C2-C1-H5=136.5065 H4-C1-H5=108.2449 C1-C2-H6= 91.5811 H3-C2-H6=115.8684 C1-C2-C7= 30.8504 H3-C2-C7=122.1642 H6-C2-C7=121.9575 C2-C7-H8=119.8825 C2-C1-H9=125.6024 H4-C1-H9= 92.0564 H5-C1-H9= 93.637 C2-C1-C10=101.8175 H4-C1-C10=108.2788 H5-C1-C10=108.6876 H9-C1-C10= 27.8949 C1-C10-H11=108.2784 C1-C10-C12=108.8308 H11-C10-C12=111.0905 C10-C12-H13=116.8265 C10-C12-C14=122.4006 H13-C12-C14=119.8837 C12-C14-H15=122.1645 C12-C14-H16=121.958 H15-C14-H16=115.8676 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766497 1.224216 0.215035 2 6 0 -1.269270 -1.195546 0.298874 3 1 0 -1.598770 -2.112982 -0.150582 4 1 0 -0.816122 1.273842 1.295929 5 1 0 -1.239870 2.111968 -0.187419 6 1 0 -0.831323 -1.283008 1.273019 7 6 0 -1.414254 -0.029738 -0.298724 8 1 0 -1.858988 0.019438 -1.276435 9 1 0 1.240494 2.111978 0.187497 10 6 0 0.766770 1.224019 -0.215073 11 1 0 0.816393 1.273589 -1.295857 12 6 0 1.414255 -0.030041 0.298747 13 1 0 1.858975 0.019008 1.276424 14 6 0 1.268977 -1.195788 -0.298889 15 1 0 1.598282 -2.113462 0.150602 16 1 0 0.831037 -1.283110 -1.273001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5816969 3.7668722 2.3658604 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0813797530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.670822018 A.U. after 10 cycles Convg = 0.2952D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.16D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000816008 0.003241552 0.000607634 2 6 0.001609618 -0.017833048 0.002765014 3 1 0.000522022 -0.002819857 0.000676213 4 1 -0.000201887 0.000222271 0.000217789 5 1 -0.000258346 0.000139453 0.000057571 6 1 0.000971856 -0.000978571 0.000460818 7 6 0.000640630 -0.002187522 -0.000087045 8 1 0.000431393 -0.000658180 -0.000263679 9 1 0.000373782 -0.000136422 0.000342231 10 6 0.000562991 -0.002712632 0.001679375 11 1 0.000260323 -0.000088007 0.000284214 12 6 -0.000586207 0.001959094 -0.000981310 13 1 -0.000439774 0.000495229 -0.000530398 14 6 -0.001652722 0.017479742 -0.004592274 15 1 -0.000466674 0.002808459 -0.000628313 16 1 -0.000950997 0.001068441 -0.000007838 ------------------------------------------------------------------- Cartesian Forces: Max 0.017833048 RMS 0.003855222 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.012275( 1) 3 H 2 0.000842( 2) 1 -0.000297( 16) 4 H 1 0.000119( 3) 2 -0.000446( 17) 3 -0.002780( 30) 0 5 H 1 -0.000236( 4) 2 0.000339( 18) 3 0.000111( 31) 0 6 H 2 -0.001098( 5) 1 0.000995( 19) 4 0.001653( 32) 0 7 C 2 -0.015085( 6) 1 -0.022771( 20) 4 0.001690( 33) 0 8 H 7 0.000524( 7) 2 0.000660( 21) 1 0.000979( 34) 0 9 H 1 -0.000391( 8) 7 -0.001210( 22) 2 0.000551( 35) 0 10 C 1 0.021552( 9) 7 0.103612( 23) 2 0.039920( 36) 0 11 H 10 0.000195( 10) 1 -0.000444( 24) 7 -0.000518( 37) 0 12 C 10 0.008429( 11) 1 0.102150( 25) 7 -0.019822( 38) 0 13 H 12 0.000551( 12) 10 -0.000450( 26) 1 -0.001098( 39) 0 14 C 12 -0.001647( 13) 10 0.028733( 27) 1 0.042279( 40) 0 15 H 14 0.000724( 14) 12 -0.001386( 28) 10 -0.004706( 41) 0 16 H 14 -0.001066( 15) 12 0.000830( 29) 10 0.001480( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.103612451 RMS 0.025474472 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 36 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28833 B2 0.00099 0.39685 B3 0.00151 -0.00008 0.37282 B4 0.00684 0.00026 0.00402 0.37236 B5 -0.00191 0.00329 0.00063 -0.00014 0.40163 B6 -0.18060 0.00351 0.00434 -0.00712 0.00867 B7 0.00007 0.00125 -0.00028 0.00116 -0.00015 B8 0.00074 0.00009 0.00042 0.00061 0.00010 B9 0.03329 0.00049 0.00544 0.00463 -0.00350 B10 -0.00017 0.00003 -0.00088 0.00083 -0.00003 B11 -0.00738 0.00007 0.00003 -0.00067 0.00097 B12 -0.00011 -0.00006 0.00040 0.00007 0.00008 B13 0.00502 -0.00021 0.00042 -0.00012 0.00168 B14 0.00013 0.00017 0.00003 0.00002 0.00030 B15 0.00102 0.00030 -0.00003 -0.00002 -0.00013 A1 0.00962 0.00055 0.00103 0.00111 -0.02128 A2 0.01023 -0.00089 -0.00347 -0.01662 0.00221 A3 0.08059 0.00222 -0.00764 0.00075 -0.00015 A4 0.00083 -0.02273 0.00135 -0.00060 -0.00158 A5 0.43012 -0.03485 0.02862 -0.00818 0.03580 A6 -0.00647 -0.00183 -0.00399 0.00117 0.00532 A7 -0.00673 -0.00025 0.00312 0.00257 -0.00055 A8 0.07674 0.00114 -0.01155 -0.01193 -0.00823 A9 -0.00261 0.00014 0.00381 -0.00066 -0.00023 A10 0.03539 0.00187 -0.00335 0.00525 -0.01296 A11 0.00030 0.00016 0.00104 -0.00014 0.00005 A12 -0.00215 0.00066 -0.00022 0.00028 0.00113 A13 0.00010 -0.00013 0.00006 0.00002 -0.00011 A14 0.00034 -0.00028 -0.00023 0.00005 -0.00010 D1 -0.00189 0.00059 0.01323 0.00408 -0.00259 D2 0.00220 -0.00014 -0.01400 -0.00420 0.00041 D3 0.01245 0.00190 -0.00221 -0.00046 -0.00949 D4 -0.00780 -0.00260 -0.00662 0.01039 0.01310 D5 -0.00268 -0.00055 -0.00004 0.00042 0.00087 D6 -0.00029 -0.00006 -0.00068 -0.00014 -0.00015 D7 0.05388 0.00191 0.01283 -0.01374 -0.01753 D8 -0.00143 -0.00003 0.00065 0.00014 -0.00011 D9 0.00135 0.00067 -0.00161 0.00064 -0.00601 D10 0.00069 0.00014 -0.00055 0.00023 -0.00062 D11 0.00037 0.00060 -0.00112 -0.00043 -0.00344 D12 -0.00041 -0.00018 0.00002 0.00033 -0.00063 D13 0.00090 0.00029 0.00012 0.00016 0.00016 B6 B7 B8 B9 B10 B6 0.84706 B7 0.01253 0.39013 B8 -0.00002 0.00035 0.22312 B9 -0.03426 0.00025 -0.10826 0.33877 B10 0.00077 0.00040 -0.00042 0.00877 0.37307 B11 0.01044 -0.00023 -0.00571 0.04366 0.00503 B12 -0.00010 -0.00006 0.00088 0.00027 -0.00028 B13 -0.00514 -0.00004 -0.00035 -0.00575 0.00143 B14 -0.00037 -0.00006 -0.00036 0.00127 -0.00008 B15 0.00087 0.00008 0.00008 -0.00356 0.00063 A1 0.02764 -0.00210 0.00002 -0.00037 0.00006 A2 0.02573 0.00452 0.00033 -0.00869 -0.00016 A3 -0.09328 -0.00111 0.00179 -0.02856 0.00006 A4 0.03959 0.00529 0.00014 0.00620 -0.00021 A5 -0.14368 0.04995 0.00007 0.01609 0.00154 A6 0.01372 0.00462 -0.00036 -0.00005 -0.00091 A7 0.00131 -0.00111 0.63916 -0.19925 0.02416 A8 -0.07444 0.00234 -0.62251 0.37143 -0.02982 A9 0.00117 0.00090 0.00352 0.03097 -0.00354 A10 -0.03617 -0.00030 0.00612 0.21803 -0.00905 A11 0.00007 0.00003 0.00054 -0.00105 0.00391 A12 0.00400 0.00057 -0.00289 0.04984 -0.00445 A13 -0.00053 0.00026 -0.00001 0.00103 0.00070 A14 -0.00105 0.00030 0.00003 0.00445 0.00156 D1 0.00186 0.00026 0.00216 -0.02150 0.00048 D2 0.00149 -0.00061 -0.00159 0.02233 -0.00047 D3 -0.01554 -0.00116 0.00098 0.01328 0.00016 D4 0.02654 0.00225 0.00032 -0.03798 -0.00452 D5 0.00179 0.00322 -0.00042 -0.00048 0.00069 D6 0.00030 0.00044 -0.03049 0.01613 -0.02764 D7 -0.05391 -0.00077 0.02975 0.06216 0.03001 D8 0.00060 0.00003 0.00736 -0.02183 -0.00411 D9 0.00899 0.00026 -0.01225 -0.00779 -0.01473 D10 -0.00118 0.00008 0.00014 0.00039 0.00069 D11 0.00094 0.00061 -0.00029 0.07245 -0.00067 D12 0.00205 0.00006 0.00045 0.00182 -0.00154 D13 -0.00233 0.00044 0.00024 0.01216 -0.00175 B11 B12 B13 B14 B15 B11 0.31950 B12 0.00463 0.39022 B13 0.01925 0.00738 0.72557 B14 -0.00049 0.00125 0.00594 0.39648 B15 -0.00001 -0.00015 0.00509 0.00329 0.40174 A1 0.00005 0.00024 -0.00068 -0.00009 0.00003 A2 -0.00016 -0.00016 -0.00117 -0.00007 -0.00006 A3 -0.00247 -0.00039 -0.00151 -0.00018 -0.00031 A4 0.00055 0.00035 -0.00111 -0.00024 -0.00008 A5 -0.01042 -0.00120 0.00616 -0.00064 0.00056 A6 0.00007 -0.00004 -0.00073 -0.00018 0.00007 A7 0.05456 0.00304 0.00708 0.00332 -0.00117 A8 -0.03040 -0.00424 -0.00464 -0.00161 -0.01189 A9 -0.02706 -0.00230 0.00351 0.00030 -0.00148 A10 0.01179 -0.00063 -0.01044 0.00000 -0.00985 A11 0.03528 -0.00387 -0.04243 0.00168 -0.00505 A12 0.06431 -0.02493 0.00753 0.00810 -0.01541 A13 0.00572 -0.00220 0.03993 0.00072 -0.02178 A14 -0.00115 0.00538 0.04148 -0.02282 -0.00062 D1 -0.00161 -0.00054 -0.00034 -0.00020 -0.00047 D2 0.00154 0.00060 0.00109 0.00009 0.00012 D3 0.00137 0.00049 -0.00228 0.00037 0.00020 D4 0.00469 -0.00084 0.00166 -0.00031 0.00052 D5 -0.00058 -0.00007 0.00065 -0.00011 0.00060 D6 0.04767 -0.00207 0.01067 0.00199 0.00044 D7 -0.05591 0.00264 -0.00814 -0.00130 -0.00494 D8 0.03472 0.00391 -0.00162 -0.00080 0.00184 D9 -0.00024 -0.00523 0.01805 0.00291 -0.00757 D10 0.00643 -0.00401 -0.00431 0.00085 -0.00175 D11 0.02521 0.00307 0.01520 0.00052 -0.01505 D12 -0.00001 -0.00027 -0.00040 0.00070 -0.00045 D13 0.00870 -0.00054 0.00016 -0.00031 -0.00814 A1 A2 A3 A4 A5 A1 0.26742 A2 0.00099 0.27246 A3 0.00613 0.03872 0.27684 A4 0.11795 0.00108 -0.00085 0.27625 A5 -0.17072 0.19001 -0.07542 0.14471 2.49267 A6 -0.00375 -0.01994 0.00670 0.01817 -0.27077 A7 -0.00042 0.00014 -0.00762 -0.00021 -0.01132 A8 0.00152 0.02503 0.07262 0.01770 0.00456 A9 0.00023 -0.00708 0.00633 -0.00040 -0.01163 A10 0.00130 0.00802 -0.02240 0.02116 -0.09058 A11 0.00014 -0.00087 0.00027 0.00031 -0.00304 A12 0.00107 -0.00099 -0.00245 0.00007 -0.01293 A13 0.00051 -0.00003 -0.00054 -0.00010 -0.00175 A14 -0.00034 -0.00005 -0.00006 -0.00068 0.00040 D1 0.00503 -0.07777 -0.00360 0.00803 -0.02293 D2 0.00127 0.07632 0.00150 0.00084 0.00546 D3 -0.00469 -0.00210 -0.00253 -0.00733 -0.00494 D4 -0.00026 0.09074 -0.02955 -0.00154 0.12401 D5 -0.00662 -0.00034 0.00097 0.00144 0.01803 D6 -0.00007 -0.00207 0.00211 -0.00010 0.00389 D7 -0.00134 -0.01694 0.08879 0.02106 -0.09422 D8 -0.00003 0.00251 0.00003 -0.00020 -0.00052 D9 -0.00319 0.00459 -0.00457 0.00364 0.00137 D10 -0.00044 0.00011 -0.00087 -0.00016 -0.00094 D11 -0.00034 0.00022 -0.00089 0.00514 -0.02359 D12 0.00002 0.00026 -0.00163 0.00111 0.00197 D13 -0.00008 -0.00058 -0.00152 -0.00024 0.00359 A6 A7 A8 A9 A10 A6 0.29685 A7 0.00202 3.62400 A8 -0.00269 -3.66648 4.66162 A9 -0.00137 -0.06972 0.05073 0.26815 A10 -0.00083 -0.10124 0.64805 0.04645 0.93860 A11 0.00018 -0.00924 0.00775 -0.01290 -0.00948 A12 -0.00170 0.04982 0.06428 0.00782 0.07854 A13 0.00004 0.00679 -0.00610 0.00029 0.00069 A14 -0.00030 -0.00342 0.01849 0.00020 0.01177 D1 0.00053 -0.00811 0.06398 0.00406 -0.01523 D2 0.00028 0.00669 -0.05739 -0.00427 0.01453 D3 0.00099 -0.00320 0.06296 0.00088 0.06205 D4 -0.01122 -0.00016 -0.02561 -0.03346 -0.03744 D5 -0.01002 0.00040 -0.01129 0.00068 -0.00479 D6 -0.00184 -0.07387 0.08578 0.09255 -0.10687 D7 -0.00077 0.07319 0.18179 -0.06433 0.32512 D8 0.00052 -0.13117 0.14228 -0.01141 -0.06748 D9 0.00069 0.16187 -0.24854 0.07310 -0.08933 D10 0.00001 -0.00444 0.00904 -0.00536 0.00896 D11 -0.00044 -0.01024 0.25412 -0.00181 0.24844 D12 0.00034 -0.00487 0.00227 0.00253 0.01329 D13 0.00019 -0.00383 0.05633 0.00331 0.05519 A11 A12 A13 A14 D1 A11 0.29553 A12 0.15145 0.41014 A13 0.00336 0.02662 0.27154 A14 -0.01839 -0.01296 0.11967 0.27643 D1 -0.00140 -0.00061 -0.00016 0.00062 0.14887 D2 0.00120 0.00015 0.00032 -0.00002 -0.12004 D3 -0.00010 -0.00094 -0.00010 -0.00013 -0.01006 D4 0.00017 0.00192 0.00013 0.00002 -0.07543 D5 0.00014 -0.00146 0.00040 0.00013 0.01715 D6 -0.00675 0.03575 0.00658 0.00063 -0.00024 D7 0.00585 -0.01816 -0.00770 0.00137 0.07764 D8 0.01628 -0.00068 0.00043 0.00130 0.00148 D9 -0.02383 0.03396 0.00147 0.00042 0.00095 D10 0.01661 0.01859 0.00018 0.00046 -0.00025 D11 -0.01132 0.07434 -0.00141 0.01429 0.00163 D12 0.00450 -0.00245 -0.00561 -0.00155 -0.00071 D13 0.00624 0.02051 0.00277 0.00562 -0.00109 D2 D3 D4 D5 D6 D2 0.11967 D3 0.00011 0.14715 D4 0.05544 -0.14058 0.41924 D5 -0.00037 0.04801 -0.06823 0.09480 D6 0.00019 -0.00006 0.00038 0.00073 0.52086 D7 -0.07724 0.06556 -0.29195 -0.00388 -0.52478 D8 -0.00139 -0.00047 -0.00084 -0.00009 0.16276 D9 -0.00020 0.02175 -0.02520 -0.00109 0.18079 D10 0.00032 -0.00073 0.00143 -0.00080 -0.00155 D11 -0.00153 0.02590 -0.02582 -0.00276 0.00198 D12 0.00113 -0.00017 0.00125 -0.00025 -0.00587 D13 0.00105 -0.00071 0.00119 0.00059 -0.00192 D7 D8 D9 D10 D11 D7 0.96483 D8 -0.16053 0.24125 D9 -0.14106 -0.12503 0.28968 D10 0.00427 0.00237 -0.00221 0.10195 D11 0.11750 0.00584 0.03305 -0.09430 0.28176 D12 0.00423 -0.00213 0.00014 -0.03167 0.03130 D13 0.02230 -0.00094 0.01791 -0.04153 0.09704 D12 D13 D12 0.09097 D13 -0.01459 0.10552 ANGLE THETA= 114.78995 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.67304 -0.00007 0.00000 -0.00009 -0.00009 4.67294 B2 2.02850 0.00067 0.00000 0.00117 0.00117 2.02967 B3 2.04689 0.00017 0.00000 0.00031 0.00031 2.04720 B4 2.04768 -0.00005 0.00000 -0.00010 -0.00010 2.04757 B5 2.02510 -0.00089 0.00000 -0.00152 -0.00152 2.02358 B6 2.49075 -0.00001 0.00000 -0.00003 -0.00003 2.49072 B7 2.03190 0.00054 0.00000 0.00093 0.00093 2.03282 B8 4.14746 -0.00022 0.00000 -0.00023 -0.00023 4.14723 B9 3.00930 0.00028 0.00000 0.00033 0.00033 3.00963 B10 2.04668 0.00028 0.00000 0.00050 0.00050 2.04718 B11 2.83831 -0.00001 0.00000 -0.00007 -0.00007 2.83824 B12 2.03182 0.00057 0.00000 0.00100 0.00100 2.03281 B13 2.49074 -0.00001 0.00000 -0.00002 -0.00002 2.49072 B14 2.02880 0.00052 0.00000 0.00090 0.00090 2.02970 B15 2.02502 -0.00084 0.00000 -0.00144 -0.00144 2.02357 A1 2.65628 -0.00003 0.00000 -0.00009 -0.00009 2.65620 A2 1.57248 -0.00002 0.00000 -0.00006 -0.00006 1.57243 A3 2.38249 0.00002 0.00000 0.00001 0.00001 2.38250 A4 1.59839 0.00004 0.00000 0.00011 0.00011 1.59851 A5 0.53844 -0.00002 0.00000 -0.00001 -0.00001 0.53843 A6 2.09234 0.00002 0.00000 0.00004 0.00004 2.09239 A7 2.38588 -0.00027 0.00000 -0.00012 -0.00012 2.38576 A8 1.89943 0.00018 0.00000 0.00003 0.00003 1.89946 A9 1.88981 -0.00002 0.00000 -0.00007 -0.00007 1.88974 A10 1.89946 0.00004 0.00000 0.00000 0.00000 1.89946 A11 2.03901 -0.00004 0.00000 -0.00008 -0.00008 2.03893 A12 2.13629 0.00003 0.00000 0.00003 0.00003 2.13633 A13 2.13217 -0.00002 0.00000 -0.00008 -0.00008 2.13209 A14 2.12857 0.00003 0.00000 0.00007 0.00007 2.12863 D1 2.81239 -0.00002 0.00000 -0.00025 -0.00025 2.81214 D2 0.76736 -0.00002 0.00000 -0.00025 -0.00025 0.76711 D3 -0.48422 0.00007 0.00000 0.00013 0.00013 -0.48409 D4 2.49190 -0.00002 0.00000 0.00016 0.00016 2.49207 D5 2.94715 -0.00002 0.00000 0.00010 0.00010 2.94725 D6 1.34938 0.00002 0.00000 0.00019 0.00019 1.34957 D7 1.37364 -0.00001 0.00000 0.00011 0.00011 1.37375 D8 1.12859 -0.00002 0.00000 -0.00008 -0.00008 1.12851 D9 -0.98092 0.00000 0.00000 0.00000 0.00000 -0.98092 D10 -1.57906 -0.00001 0.00000 -0.00002 -0.00002 -1.57908 D11 1.37368 -0.00002 0.00000 0.00009 0.00009 1.37377 D12 -2.96710 -0.00002 0.00000 -0.00020 -0.00020 -2.96731 D13 0.19531 0.00006 0.00000 -0.00003 -0.00003 0.19528 Item Value Threshold Pt 36 Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.001520 0.001800 YES RMS Displacement 0.000471 0.001200 YES Predicted change in energy=-1.858374D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.472815( 1) 3 3 H 2 1.074055( 2) 1 152.189( 16) 4 4 H 1 1.083333( 3) 2 90.093( 17) 3 161.124( 30) 0 5 5 H 1 1.083530( 4) 2 136.507( 18) 3 43.952( 31) 0 6 6 H 2 1.070833( 5) 1 91.588( 19) 4 -27.736( 32) 0 7 7 C 2 1.318034( 6) 1 30.850( 20) 4 142.785( 33) 0 8 8 H 7 1.075724( 7) 2 119.885( 21) 1 168.865( 34) 0 9 9 H 1 2.194619( 8) 7 136.694( 22) 2 77.325( 35) 0 10 10 C 1 1.592625( 9) 7 108.831( 23) 2 78.710( 36) 0 11 11 H 10 1.083322( 10) 1 108.274( 24) 7 64.659( 37) 0 12 12 C 10 1.501931( 11) 1 108.831( 25) 7 -56.202( 38) 0 13 13 H 12 1.075719( 12) 10 116.822( 26) 1 -90.474( 39) 0 14 14 C 12 1.318034( 13) 10 122.403( 27) 1 78.711( 40) 0 15 15 H 14 1.074071( 14) 12 122.160( 28) 10 -170.014( 41) 0 16 16 H 14 1.070829( 15) 12 121.962( 29) 10 11.189( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.472815 3 1 0 0.501111 0.000000 3.422805 4 1 0 -1.025070 -0.350484 -0.001765 5 1 0 0.536882 -0.517595 -0.786060 6 1 0 -1.057649 0.164871 2.502484 7 6 0 0.641550 -0.212656 1.341265 8 1 0 1.704860 -0.375358 1.350380 9 1 0 -0.500075 1.712937 -1.277547 10 6 0 -0.004634 1.558838 -0.326279 11 1 0 1.022742 1.889019 -0.421487 12 6 0 -0.704713 2.284980 0.786557 13 1 0 -1.765725 2.427521 0.681168 14 6 0 -0.117502 2.549683 1.936483 15 1 0 -0.661371 2.925555 2.782979 16 1 0 0.936073 2.420618 2.077899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.472815 0.000000 3 H 3.459293 1.074055 0.000000 4 H 1.083333 2.701324 3.765601 0.000000 5 H 1.083530 3.343114 4.240723 1.755773 0.000000 6 H 2.721807 1.070833 1.817665 2.556935 3.717904 7 C 1.501932 1.318034 2.097083 2.144843 2.151616 8 H 2.207026 2.075404 2.425872 3.046544 2.439011 9 H 2.194619 4.153244 5.101944 2.482125 2.508408 10 C 1.592625 3.203891 4.091624 2.189089 2.194587 11 H 2.189074 3.604355 4.314983 3.063507 2.482088 12 C 2.517226 2.925956 3.691199 2.769432 3.445158 13 H 3.078089 3.495803 4.306737 2.955043 4.016026 14 C 3.203851 2.608130 3.015414 3.604366 4.153150 15 H 4.091608 3.015375 3.212416 4.315033 5.101875 16 H 3.324648 2.625182 2.803097 3.981217 4.122463 6 7 8 9 10 6 H 0.000000 7 C 2.092423 0.000000 8 H 3.041487 1.075724 0.000000 9 H 4.122625 3.445198 4.016057 0.000000 10 C 3.324738 2.517230 3.078095 1.083567 0.000000 11 H 3.981247 2.769411 2.955030 1.755794 1.083322 12 C 2.750242 2.891074 3.633365 2.151659 1.501931 13 H 2.989674 3.633350 4.510979 2.439070 2.207034 14 C 2.625179 2.925913 3.495767 3.343126 2.472773 15 H 2.803050 3.691140 4.306671 4.240793 3.459292 16 H 3.040328 2.750183 2.989615 3.717841 2.721702 11 12 13 14 15 11 H 0.000000 12 C 2.144822 0.000000 13 H 3.046537 1.075719 0.000000 14 C 2.701233 1.318034 2.075423 0.000000 15 H 3.765534 2.097120 2.425953 1.074071 0.000000 16 H 2.556764 2.092400 3.041483 1.070829 1.817671 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.1888 C2-C1-H4= 90.0934 C2-C1-H5=136.5073 H4-C1-H5=108.2473 C1-C2-H6= 91.5877 H3-C2-H6=115.8686 C1-C2-C7= 30.8499 H3-C2-C7=122.1576 H6-C2-C7=121.9638 C2-C7-H8=119.8849 C2-C1-H9=125.6003 H4-C1-H9= 92.0607 H5-C1-H9= 93.6374 C2-C1-C10=101.8218 H4-C1-C10=108.2747 H5-C1-C10=108.6857 H9-C1-C10= 27.8859 C1-C10-H11=108.2742 C1-C10-C12=108.831 H11-C10-C12=111.0886 C10-C12-H13=116.822 C10-C12-C14=122.4026 H13-C12-C14=119.8872 C12-C14-H15=122.1599 C12-C14-H16=121.9618 H15-C14-H16=115.8682 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766600 1.224180 0.215054 2 6 0 -1.269461 -1.195512 0.298933 3 1 0 -1.599346 -2.113393 -0.150806 4 1 0 -0.816184 1.273764 1.296115 5 1 0 -1.239920 2.111913 -0.187358 6 1 0 -0.831945 -1.283013 1.272384 7 6 0 -1.414331 -0.029730 -0.298712 8 1 0 -1.859240 0.019508 -1.276881 9 1 0 1.240349 2.111728 0.187317 10 6 0 0.766846 1.224030 -0.215059 11 1 0 0.816429 1.273550 -1.296113 12 6 0 1.414337 -0.029988 0.298740 13 1 0 1.859238 0.019164 1.276911 14 6 0 1.269217 -1.195720 -0.298942 15 1 0 1.598885 -2.113723 0.150744 16 1 0 0.831689 -1.283058 -1.272398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5817600 3.7660096 2.3655603 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0714732752 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.670847970 A.U. after 8 cycles Convg = 0.2789D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.36D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000940151 0.003293849 0.000600985 2 6 0.002412336 -0.017914648 0.003164730 3 1 0.000317158 -0.002812316 0.000269212 4 1 -0.000094544 0.000258806 0.000214079 5 1 -0.000245190 0.000122104 0.000031558 6 1 0.000374233 -0.000868463 0.000476452 7 6 0.001015938 -0.002234323 -0.000082305 8 1 0.000071752 -0.000602346 -0.000263498 9 1 0.000253452 -0.000100861 0.000112708 10 6 0.000860676 -0.002767680 0.001890787 11 1 0.000089375 -0.000147786 0.000301407 12 6 -0.000983975 0.002003192 -0.001015756 13 1 -0.000056591 0.000446256 -0.000484597 14 6 -0.002391545 0.017663599 -0.004383166 15 1 -0.000298615 0.002677182 -0.000906121 16 1 -0.000384310 0.000983434 0.000073525 ------------------------------------------------------------------- Cartesian Forces: Max 0.017914648 RMS 0.003898449 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.012278( 1) 3 H 2 0.000386( 2) 1 -0.000314( 16) 4 H 1 0.000005( 3) 2 -0.000438( 17) 3 -0.002779( 30) 0 5 H 1 -0.000203( 4) 2 0.000344( 18) 3 0.000116( 31) 0 6 H 2 -0.000490( 5) 1 0.000992( 19) 4 0.001619( 32) 0 7 C 2 -0.015064( 6) 1 -0.022704( 20) 4 0.001724( 33) 0 8 H 7 0.000160( 7) 2 0.000653( 21) 1 0.000979( 34) 0 9 H 1 -0.000202( 8) 7 -0.000460( 22) 2 0.000524( 35) 0 10 C 1 0.021352( 9) 7 0.102688( 23) 2 0.039848( 36) 0 11 H 10 0.000013( 10) 1 -0.000454( 24) 7 -0.000519( 37) 0 12 C 10 0.008436( 11) 1 0.101973( 25) 7 -0.019832( 38) 0 13 H 12 0.000162( 12) 10 -0.000433( 26) 1 -0.001097( 39) 0 14 C 12 -0.001638( 13) 10 0.028713( 27) 1 0.042181( 40) 0 15 H 14 0.000374( 14) 12 -0.001403( 28) 10 -0.004693( 41) 0 16 H 14 -0.000487( 15) 12 0.000831( 29) 10 0.001451( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.102687741 RMS 0.025353269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 36 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28838 B2 0.00099 0.39540 B3 0.00151 -0.00008 0.37245 B4 0.00684 0.00026 0.00402 0.37249 B5 -0.00191 0.00329 0.00063 -0.00014 0.40355 B6 -0.18064 0.00353 0.00435 -0.00712 0.00864 B7 0.00007 0.00125 -0.00028 0.00116 -0.00015 B8 0.00074 0.00009 0.00042 0.00061 0.00010 B9 0.03326 0.00049 0.00544 0.00462 -0.00350 B10 -0.00017 0.00003 -0.00088 0.00083 -0.00003 B11 -0.00738 0.00006 0.00003 -0.00067 0.00097 B12 -0.00011 -0.00006 0.00040 0.00007 0.00008 B13 0.00502 -0.00021 0.00042 -0.00012 0.00167 B14 0.00012 0.00017 0.00003 0.00002 0.00029 B15 0.00102 0.00029 -0.00003 -0.00002 -0.00013 A1 0.00962 0.00052 0.00103 0.00111 -0.02124 A2 0.01022 -0.00089 -0.00347 -0.01662 0.00220 A3 0.08060 0.00223 -0.00764 0.00076 -0.00015 A4 0.00082 -0.02278 0.00135 -0.00060 -0.00155 A5 0.43021 -0.03487 0.02863 -0.00818 0.03579 A6 -0.00646 -0.00183 -0.00399 0.00117 0.00532 A7 -0.00672 -0.00025 0.00312 0.00256 -0.00055 A8 0.07670 0.00114 -0.01154 -0.01193 -0.00822 A9 -0.00261 0.00014 0.00381 -0.00066 -0.00023 A10 0.03531 0.00186 -0.00336 0.00525 -0.01294 A11 0.00030 0.00016 0.00104 -0.00014 0.00005 A12 -0.00215 0.00066 -0.00021 0.00028 0.00113 A13 0.00010 -0.00013 0.00006 0.00002 -0.00011 A14 0.00034 -0.00028 -0.00023 0.00005 -0.00010 D1 -0.00190 0.00059 0.01323 0.00408 -0.00258 D2 0.00220 -0.00014 -0.01400 -0.00420 0.00041 D3 0.01242 0.00190 -0.00221 -0.00046 -0.00947 D4 -0.00777 -0.00260 -0.00662 0.01038 0.01308 D5 -0.00268 -0.00055 -0.00004 0.00042 0.00088 D6 -0.00029 -0.00006 -0.00068 -0.00014 -0.00014 D7 0.05380 0.00191 0.01283 -0.01373 -0.01751 D8 -0.00143 -0.00003 0.00065 0.00014 -0.00011 D9 0.00133 0.00067 -0.00161 0.00064 -0.00599 D10 0.00069 0.00014 -0.00055 0.00023 -0.00062 D11 0.00036 0.00060 -0.00112 -0.00043 -0.00343 D12 -0.00041 -0.00018 0.00002 0.00033 -0.00063 D13 0.00090 0.00029 0.00012 0.00016 0.00016 B6 B7 B8 B9 B10 B6 0.84716 B7 0.01254 0.38899 B8 -0.00002 0.00035 0.22348 B9 -0.03424 0.00025 -0.10839 0.33852 B10 0.00077 0.00040 -0.00042 0.00878 0.37248 B11 0.01044 -0.00023 -0.00572 0.04365 0.00504 B12 -0.00010 -0.00006 0.00088 0.00027 -0.00028 B13 -0.00513 -0.00004 -0.00035 -0.00576 0.00144 B14 -0.00037 -0.00006 -0.00036 0.00127 -0.00008 B15 0.00087 0.00008 0.00008 -0.00355 0.00063 A1 0.02764 -0.00210 0.00002 -0.00037 0.00006 A2 0.02575 0.00452 0.00033 -0.00869 -0.00016 A3 -0.09328 -0.00111 0.00179 -0.02856 0.00006 A4 0.03962 0.00529 0.00014 0.00618 -0.00021 A5 -0.14370 0.04999 0.00007 0.01611 0.00154 A6 0.01371 0.00461 -0.00036 -0.00005 -0.00091 A7 0.00130 -0.00111 0.64089 -0.20037 0.02418 A8 -0.07440 0.00234 -0.62424 0.37230 -0.02984 A9 0.00116 0.00090 0.00353 0.03095 -0.00355 A10 -0.03611 -0.00029 0.00614 0.21776 -0.00905 A11 0.00007 0.00003 0.00054 -0.00105 0.00392 A12 0.00399 0.00057 -0.00290 0.04978 -0.00445 A13 -0.00053 0.00026 -0.00001 0.00103 0.00070 A14 -0.00105 0.00029 0.00003 0.00443 0.00157 D1 0.00186 0.00026 0.00216 -0.02149 0.00048 D2 0.00148 -0.00061 -0.00159 0.02233 -0.00046 D3 -0.01552 -0.00116 0.00098 0.01324 0.00016 D4 0.02652 0.00225 0.00032 -0.03793 -0.00451 D5 0.00180 0.00322 -0.00042 -0.00048 0.00069 D6 0.00030 0.00044 -0.03050 0.01616 -0.02767 D7 -0.05383 -0.00077 0.02976 0.06198 0.03004 D8 0.00060 0.00003 0.00738 -0.02184 -0.00412 D9 0.00902 0.00026 -0.01227 -0.00779 -0.01474 D10 -0.00118 0.00008 0.00013 0.00039 0.00069 D11 0.00096 0.00061 -0.00029 0.07231 -0.00067 D12 0.00205 0.00006 0.00045 0.00182 -0.00154 D13 -0.00233 0.00044 0.00024 0.01212 -0.00175 B11 B12 B13 B14 B15 B11 0.31955 B12 0.00464 0.38900 B13 0.01925 0.00739 0.72562 B14 -0.00049 0.00125 0.00595 0.39537 B15 -0.00001 -0.00015 0.00507 0.00329 0.40355 A1 0.00005 0.00024 -0.00068 -0.00009 0.00003 A2 -0.00016 -0.00016 -0.00117 -0.00007 -0.00006 A3 -0.00247 -0.00039 -0.00151 -0.00018 -0.00031 A4 0.00055 0.00035 -0.00111 -0.00024 -0.00008 A5 -0.01042 -0.00120 0.00616 -0.00064 0.00056 A6 0.00007 -0.00004 -0.00073 -0.00018 0.00007 A7 0.05456 0.00304 0.00707 0.00332 -0.00118 A8 -0.03046 -0.00424 -0.00465 -0.00161 -0.01188 A9 -0.02705 -0.00230 0.00351 0.00030 -0.00148 A10 0.01177 -0.00064 -0.01044 0.00000 -0.00984 A11 0.03526 -0.00386 -0.04242 0.00168 -0.00505 A12 0.06432 -0.02493 0.00753 0.00810 -0.01541 A13 0.00571 -0.00220 0.03992 0.00069 -0.02174 A14 -0.00115 0.00538 0.04150 -0.02285 -0.00060 D1 -0.00161 -0.00054 -0.00034 -0.00020 -0.00047 D2 0.00154 0.00060 0.00109 0.00009 0.00012 D3 0.00137 0.00049 -0.00227 0.00037 0.00020 D4 0.00468 -0.00084 0.00166 -0.00031 0.00051 D5 -0.00058 -0.00007 0.00065 -0.00011 0.00060 D6 0.04771 -0.00207 0.01067 0.00199 0.00043 D7 -0.05596 0.00264 -0.00814 -0.00130 -0.00493 D8 0.03472 0.00392 -0.00162 -0.00080 0.00183 D9 -0.00024 -0.00524 0.01805 0.00292 -0.00756 D10 0.00642 -0.00401 -0.00431 0.00085 -0.00175 D11 0.02516 0.00307 0.01519 0.00052 -0.01502 D12 -0.00001 -0.00027 -0.00039 0.00070 -0.00045 D13 0.00869 -0.00054 0.00015 -0.00032 -0.00813 A1 A2 A3 A4 A5 A1 0.26746 A2 0.00099 0.27246 A3 0.00613 0.03871 0.27683 A4 0.11796 0.00109 -0.00085 0.27626 A5 -0.17074 0.19001 -0.07538 0.14475 2.49282 A6 -0.00373 -0.01994 0.00670 0.01817 -0.27075 A7 -0.00042 0.00014 -0.00763 -0.00021 -0.01130 A8 0.00151 0.02502 0.07263 0.01766 0.00461 A9 0.00023 -0.00708 0.00633 -0.00040 -0.01164 A10 0.00130 0.00802 -0.02240 0.02110 -0.09047 A11 0.00014 -0.00087 0.00027 0.00031 -0.00304 A12 0.00107 -0.00099 -0.00245 0.00006 -0.01293 A13 0.00051 -0.00003 -0.00053 -0.00010 -0.00175 A14 -0.00034 -0.00005 -0.00006 -0.00068 0.00040 D1 0.00502 -0.07777 -0.00361 0.00801 -0.02291 D2 0.00127 0.07632 0.00152 0.00084 0.00545 D3 -0.00467 -0.00209 -0.00253 -0.00734 -0.00490 D4 -0.00027 0.09073 -0.02953 -0.00151 0.12393 D5 -0.00661 -0.00035 0.00097 0.00144 0.01800 D6 -0.00007 -0.00207 0.00211 -0.00010 0.00388 D7 -0.00134 -0.01695 0.08879 0.02100 -0.09407 D8 -0.00003 0.00251 0.00003 -0.00019 -0.00052 D9 -0.00319 0.00459 -0.00457 0.00362 0.00144 D10 -0.00044 0.00011 -0.00087 -0.00016 -0.00094 D11 -0.00034 0.00022 -0.00089 0.00513 -0.02354 D12 0.00002 0.00026 -0.00163 0.00111 0.00197 D13 -0.00008 -0.00058 -0.00152 -0.00024 0.00359 A6 A7 A8 A9 A10 A6 0.29683 A7 0.00202 3.63136 A8 -0.00269 -3.67386 4.66804 A9 -0.00137 -0.06972 0.05072 0.26811 A10 -0.00083 -0.10123 0.64717 0.04644 0.93768 A11 0.00018 -0.00925 0.00776 -0.01290 -0.00948 A12 -0.00169 0.04981 0.06410 0.00781 0.07844 A13 0.00004 0.00679 -0.00609 0.00029 0.00069 A14 -0.00030 -0.00342 0.01845 0.00020 0.01174 D1 0.00054 -0.00811 0.06398 0.00406 -0.01522 D2 0.00028 0.00669 -0.05738 -0.00427 0.01452 D3 0.00099 -0.00320 0.06281 0.00088 0.06187 D4 -0.01122 -0.00016 -0.02548 -0.03346 -0.03727 D5 -0.01001 0.00040 -0.01127 0.00068 -0.00478 D6 -0.00184 -0.07389 0.08574 0.09259 -0.10693 D7 -0.00077 0.07321 0.18131 -0.06437 0.32465 D8 0.00052 -0.13118 0.14227 -0.01141 -0.06747 D9 0.00069 0.16185 -0.24858 0.07310 -0.08939 D10 0.00001 -0.00444 0.00903 -0.00536 0.00894 D11 -0.00044 -0.01024 0.25359 -0.00180 0.24794 D12 0.00034 -0.00487 0.00228 0.00253 0.01330 D13 0.00019 -0.00383 0.05618 0.00331 0.05506 A11 A12 A13 A14 D1 A11 0.29551 A12 0.15144 0.41009 A13 0.00335 0.02660 0.27156 A14 -0.01838 -0.01298 0.11969 0.27645 D1 -0.00140 -0.00061 -0.00016 0.00062 0.14886 D2 0.00120 0.00015 0.00032 -0.00002 -0.12002 D3 -0.00010 -0.00094 -0.00010 -0.00013 -0.01006 D4 0.00017 0.00192 0.00013 0.00002 -0.07542 D5 0.00014 -0.00145 0.00040 0.00013 0.01715 D6 -0.00675 0.03577 0.00658 0.00063 -0.00024 D7 0.00585 -0.01823 -0.00770 0.00137 0.07763 D8 0.01628 -0.00067 0.00043 0.00130 0.00148 D9 -0.02382 0.03387 0.00147 0.00040 0.00095 D10 0.01660 0.01858 0.00017 0.00046 -0.00025 D11 -0.01131 0.07415 -0.00140 0.01425 0.00163 D12 0.00450 -0.00244 -0.00561 -0.00156 -0.00071 D13 0.00624 0.02045 0.00278 0.00560 -0.00109 D2 D3 D4 D5 D6 D2 0.11965 D3 0.00011 0.14709 D4 0.05543 -0.14052 0.41913 D5 -0.00036 0.04801 -0.06824 0.09480 D6 0.00019 -0.00006 0.00038 0.00073 0.52027 D7 -0.07722 0.06540 -0.29174 -0.00387 -0.52419 D8 -0.00139 -0.00047 -0.00084 -0.00009 0.16283 D9 -0.00020 0.02172 -0.02517 -0.00109 0.18089 D10 0.00032 -0.00073 0.00143 -0.00080 -0.00155 D11 -0.00153 0.02584 -0.02577 -0.00276 0.00198 D12 0.00113 -0.00017 0.00125 -0.00025 -0.00588 D13 0.00105 -0.00070 0.00119 0.00059 -0.00193 D7 D8 D9 D10 D11 D7 0.96377 D8 -0.16060 0.24128 D9 -0.14124 -0.12506 0.28978 D10 0.00427 0.00237 -0.00221 0.10194 D11 0.11725 0.00584 0.03296 -0.09430 0.28134 D12 0.00424 -0.00213 0.00013 -0.03168 0.03131 D13 0.02225 -0.00093 0.01787 -0.04154 0.09690 D12 D13 D12 0.09098 D13 -0.01460 0.10547 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 86.06994 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.67294 0.00000 -0.00070 0.00074 0.00005 4.67299 B2 2.02967 0.00000 0.00427 -0.00531 -0.00104 2.02863 B3 2.04720 0.00000 0.00112 -0.00139 -0.00027 2.04693 B4 2.04757 0.00000 -0.00039 0.00048 0.00009 2.04766 B5 2.02358 0.00000 -0.00557 0.00691 0.00135 2.02493 B6 2.49072 0.00000 -0.00005 0.00008 0.00004 2.49076 B7 2.03282 0.00000 0.00339 -0.00422 -0.00083 2.03200 B8 4.14723 0.00000 -0.00022 0.00064 0.00043 4.14766 B9 3.00963 0.00000 0.00206 -0.00204 0.00002 3.00965 B10 2.04718 0.00000 0.00182 -0.00226 -0.00044 2.04674 B11 2.83824 0.00000 -0.00041 0.00045 0.00004 2.83827 B12 2.03281 0.00000 0.00365 -0.00454 -0.00089 2.03193 B13 2.49072 0.00000 -0.00001 0.00004 0.00003 2.49075 B14 2.02970 0.00000 0.00328 -0.00408 -0.00080 2.02890 B15 2.02357 0.00000 -0.00529 0.00657 0.00128 2.02485 A1 2.65620 0.00000 -0.00035 0.00041 0.00006 2.65626 A2 1.57243 0.00000 0.00003 0.00002 0.00005 1.57247 A3 2.38250 0.00000 0.00053 -0.00053 -0.00001 2.38249 A4 1.59851 0.00000 0.00045 -0.00052 -0.00007 1.59844 A5 0.53843 0.00000 0.00007 -0.00006 0.00001 0.53844 A6 2.09239 0.00000 0.00014 -0.00018 -0.00004 2.09234 A7 2.38576 0.00000 -0.00074 0.00082 0.00008 2.38584 A8 1.89946 0.00000 -0.00010 0.00006 -0.00003 1.89943 A9 1.88974 0.00000 -0.00039 0.00043 0.00004 1.88978 A10 1.89946 0.00000 -0.00020 0.00019 -0.00001 1.89945 A11 2.03893 0.00000 -0.00024 0.00031 0.00007 2.03900 A12 2.13633 0.00000 -0.00008 0.00004 -0.00004 2.13628 A13 2.13209 0.00000 -0.00026 0.00032 0.00006 2.13215 A14 2.12863 0.00000 0.00025 -0.00029 -0.00004 2.12859 D1 2.81214 0.00000 0.00013 0.00006 0.00019 2.81233 D2 0.76711 0.00000 -0.00054 0.00069 0.00015 0.76726 D3 -0.48409 0.00000 0.00103 -0.00102 0.00001 -0.48409 D4 2.49207 0.00000 0.00002 -0.00007 -0.00005 2.49202 D5 2.94725 0.00000 -0.00068 0.00061 -0.00007 2.94718 D6 1.34957 0.00000 -0.00037 0.00035 -0.00002 1.34955 D7 1.37375 0.00000 -0.00048 0.00046 -0.00002 1.37374 D8 1.12851 0.00000 -0.00003 0.00001 -0.00002 1.12850 D9 -0.98092 0.00000 0.00030 -0.00040 -0.00011 -0.98102 D10 -1.57908 0.00000 0.00008 0.00000 0.00008 -1.57900 D11 1.37377 0.00000 -0.00055 0.00056 0.00000 1.37378 D12 -2.96731 0.00000 0.00012 -0.00002 0.00010 -2.96721 D13 0.19528 0.00000 0.00124 -0.00119 0.00005 0.19533 Item Value Threshold Pt 36 Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001348 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in energy=-1.437283D-06 Optimization completed. -- Optimized point # 36 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4728 -DE/DX = 0.0123 ! ! B2 1.0735 -DE/DX = 0.0004 ! ! B3 1.0832 -DE/DX = 0.0 ! ! B4 1.0836 -DE/DX = -0.0002 ! ! B5 1.0715 -DE/DX = -0.0005 ! ! B6 1.3181 -DE/DX = -0.0151 ! ! B7 1.0753 -DE/DX = 0.0002 ! ! B8 2.1948 -DE/DX = -0.0002 ! ! B9 1.5926 -DE/DX = 0.0214 ! ! B10 1.0831 -DE/DX = 0.0 ! ! B11 1.5019 -DE/DX = 0.0084 ! ! B12 1.0752 -DE/DX = 0.0002 ! ! B13 1.3181 -DE/DX = -0.0016 ! ! B14 1.0736 -DE/DX = 0.0004 ! ! B15 1.0715 -DE/DX = -0.0005 ! ! A1 152.1924 -DE/DX = -0.0003 ! ! A2 90.096 -DE/DX = -0.0004 ! ! A3 136.5068 -DE/DX = 0.0003 ! ! A4 91.5837 -DE/DX = 0.001 ! ! A5 30.8504 -DE/DX = -0.0227 ! ! A6 119.8825 -DE/DX = 0.0007 ! ! A7 136.6985 -DE/DX = -0.0005 ! ! A8 108.8294 -DE/DX = 0.1027 ! ! A9 108.2765 -DE/DX = -0.0005 ! ! A10 108.8303 -DE/DX = 0.102 ! ! A11 116.8261 -DE/DX = -0.0004 ! ! A12 122.4 -DE/DX = 0.0287 ! ! A13 122.1635 -DE/DX = -0.0014 ! ! A14 121.9595 -DE/DX = 0.0008 ! ! D1 161.1347 -DE/DX = -0.0028 ! ! D2 43.9607 -DE/DX = 0.0001 ! ! D3 -27.7361 -DE/DX = 0.0016 ! ! D4 142.7822 -DE/DX = 0.0017 ! ! D5 168.8611 -DE/DX = 0.001 ! ! D6 77.3238 -DE/DX = 0.0005 ! ! D7 78.7093 -DE/DX = 0.0398 ! ! D8 64.658 -DE/DX = -0.0005 ! ! D9 -56.2085 -DE/DX = -0.0198 ! ! D10 -90.4698 -DE/DX = -0.0011 ! ! D11 78.7115 -DE/DX = 0.0422 ! ! D12 -170.0088 -DE/DX = -0.0047 ! ! D13 11.1917 -DE/DX = 0.0015 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 3.15781 NET REACTION COORDINATE UP TO THIS POINT = 3.59489 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.474139( 1) 3 3 H 2 1.073285( 2) 1 152.203( 16) 4 4 H 1 1.083160( 3) 2 90.005( 17) 3 160.727( 30) 0 5 5 H 1 1.083660( 4) 2 136.315( 18) 3 43.816( 31) 0 6 6 H 2 1.071861( 5) 1 91.572( 19) 4 -27.954( 32) 0 7 7 C 2 1.317872( 6) 1 30.813( 20) 4 143.016( 33) 0 8 8 H 7 1.075124( 7) 2 119.884( 21) 1 169.283( 34) 0 9 9 H 1 2.192659( 8) 7 136.814( 22) 2 77.753( 35) 0 10 10 C 1 1.589562( 9) 7 108.912( 23) 2 79.069( 36) 0 11 11 H 10 1.083022( 10) 1 108.326( 24) 7 64.544( 37) 0 12 12 C 10 1.502477( 11) 1 108.913( 25) 7 -56.336( 38) 0 13 13 H 12 1.075072( 12) 10 116.810( 26) 1 -90.521( 39) 0 14 14 C 12 1.317864( 13) 10 122.483( 27) 1 79.072( 40) 0 15 15 H 14 1.073479( 14) 12 122.153( 28) 10 -170.357( 41) 0 16 16 H 14 1.071807( 15) 12 121.958( 29) 10 10.655( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.474139 3 1 0 0.500510 0.000000 3.423576 4 1 0 -1.022456 -0.357520 -0.000097 5 1 0 0.540076 -0.518195 -0.783653 6 1 0 -1.059182 0.161726 2.503540 7 6 0 0.643059 -0.205362 1.342287 8 1 0 1.706522 -0.363017 1.351375 9 1 0 -0.509051 1.701972 -1.285268 10 6 0 -0.014008 1.554406 -0.332165 11 1 0 1.010799 1.891571 -0.427163 12 6 0 -0.720986 2.282770 0.775582 13 1 0 -1.781798 2.419089 0.666610 14 6 0 -0.137271 2.563988 1.923170 15 1 0 -0.684491 2.946200 2.763897 16 1 0 0.917301 2.439628 2.068718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.474139 0.000000 3 H 3.459969 1.073285 0.000000 4 H 1.083160 2.700941 3.764145 0.000000 5 H 1.083660 3.342666 4.239206 1.755358 0.000000 6 H 2.723184 1.071861 1.818037 2.557179 3.718273 7 C 1.502476 1.317872 2.096249 2.144549 2.151300 8 H 2.206856 2.074753 2.424926 3.045297 2.437832 9 H 2.192659 4.158002 5.107752 2.481280 2.506277 10 C 1.589562 3.208071 4.097133 2.186937 2.192379 11 H 2.186830 3.607951 4.320490 3.061850 2.481056 12 C 2.516424 2.935295 3.703372 2.768338 3.444836 13 H 3.077525 3.506273 4.319928 2.954768 4.015220 14 C 3.208031 2.626109 3.038424 3.608008 4.157589 15 H 4.097285 3.038516 3.243377 4.320700 5.107514 16 H 3.327585 2.637725 2.821550 3.983301 4.126382 6 7 8 9 10 6 H 0.000000 7 C 2.093056 0.000000 8 H 3.041703 1.075124 0.000000 9 H 4.126749 3.445188 4.015574 0.000000 10 C 3.327637 2.516408 3.077507 1.084088 0.000000 11 H 3.983241 2.768269 2.954725 1.755630 1.083022 12 C 2.756636 2.893540 3.636554 2.151591 1.502477 13 H 2.998695 3.636511 4.514133 2.438025 2.206877 14 C 2.637729 2.935241 3.506264 3.342958 2.474063 15 H 2.821609 3.703472 4.320079 4.239648 3.460092 16 H 3.047030 2.756607 2.998712 3.718580 2.723085 11 12 13 14 15 11 H 0.000000 12 C 2.144461 0.000000 13 H 3.045195 1.075072 0.000000 14 C 2.700792 1.317864 2.074707 0.000000 15 H 3.764189 2.096394 2.424982 1.073479 0.000000 16 H 2.557055 2.093033 3.041621 1.071807 1.818138 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2034 C2-C1-H4= 90.0052 C2-C1-H5=136.3155 H4-C1-H5=108.2129 C1-C2-H6= 91.5718 H3-C2-H6=115.8842 C1-C2-C7= 30.8125 H3-C2-C7=122.1539 H6-C2-C7=121.9548 C2-C7-H8=119.8843 C2-C1-H9=125.8856 H4-C1-H9= 92.1206 H5-C1-H9= 93.6116 C2-C1-C10=102.0618 H4-C1-C10=108.3266 H5-C1-C10=108.7168 H9-C1-C10= 27.9225 C1-C10-H11=108.3261 C1-C10-C12=108.9131 H11-C10-C12=111.0388 C10-C12-H13=116.8102 C10-C12-C14=122.4831 H13-C12-C14=119.8848 C12-C14-H15=122.1528 C12-C14-H16=121.9577 H15-C14-H16=115.8824 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765206 1.223506 0.214356 2 6 0 -1.278719 -1.195280 0.298857 3 1 0 -1.614981 -2.110713 -0.149309 4 1 0 -0.816118 1.272175 1.295224 5 1 0 -1.238755 2.111594 -0.187352 6 1 0 -0.838563 -1.284801 1.272066 7 6 0 -1.415249 -0.029474 -0.300345 8 1 0 -1.860767 0.021678 -1.277478 9 1 0 1.239334 2.111679 0.187479 10 6 0 0.765437 1.223335 -0.214409 11 1 0 0.816344 1.271943 -1.295141 12 6 0 1.415248 -0.029735 0.300371 13 1 0 1.860748 0.021284 1.277462 14 6 0 1.278460 -1.195480 -0.298873 15 1 0 1.614618 -2.111155 0.149338 16 1 0 0.838318 -1.284912 -1.272038 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5844710 3.7459996 2.3586180 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9235355503 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.671700016 A.U. after 10 cycles Convg = 0.2815D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.18D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000785288 0.002725948 0.000738637 2 6 0.001573446 -0.017039167 0.002550509 3 1 0.000593023 -0.002703482 0.000754472 4 1 -0.000240125 0.000195194 0.000227431 5 1 -0.000266331 0.000117729 0.000067646 6 1 0.001086972 -0.001005833 0.000448991 7 6 0.000527956 -0.002352939 -0.000032155 8 1 0.000525880 -0.000646741 -0.000257887 9 1 0.000405342 -0.000114671 0.000381306 10 6 0.000480288 -0.002177013 0.001584036 11 1 0.000311490 -0.000048619 0.000281024 12 6 -0.000458848 0.002122114 -0.001015656 13 1 -0.000538970 0.000481962 -0.000534833 14 6 -0.001626738 0.016644771 -0.004586358 15 1 -0.000528890 0.002716051 -0.000556506 16 1 -0.001059206 0.001084695 -0.000050657 ------------------------------------------------------------------- Cartesian Forces: Max 0.017039167 RMS 0.003682383 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.011892( 1) 3 H 2 0.000944( 2) 1 -0.000350( 16) 4 H 1 0.000162( 3) 2 -0.000466( 17) 3 -0.002698( 30) 0 5 H 1 -0.000238( 4) 2 0.000310( 18) 3 0.000141( 31) 0 6 H 2 -0.001214( 5) 1 0.000977( 19) 4 0.001681( 32) 0 7 C 2 -0.014591( 6) 1 -0.021892( 20) 4 0.001556( 33) 0 8 H 7 0.000613( 7) 2 0.000641( 21) 1 0.000942( 34) 0 9 H 1 -0.000407( 8) 7 -0.001413( 22) 2 0.000576( 35) 0 10 C 1 0.021413( 9) 7 0.100345( 23) 2 0.038274( 36) 0 11 H 10 0.000255( 10) 1 -0.000408( 24) 7 -0.000527( 37) 0 12 C 10 0.008184( 11) 1 0.098727( 25) 7 -0.019760( 38) 0 13 H 12 0.000647( 12) 10 -0.000453( 26) 1 -0.001058( 39) 0 14 C 12 -0.001584( 13) 10 0.027714( 27) 1 0.040643( 40) 0 15 H 14 0.000801( 14) 12 -0.001355( 28) 10 -0.004505( 41) 0 16 H 14 -0.001175( 15) 12 0.000812( 29) 10 0.001498( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.100344955 RMS 0.024641685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 37 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28773 B2 0.00099 0.39718 B3 0.00151 -0.00008 0.37282 B4 0.00685 0.00026 0.00403 0.37216 B5 -0.00192 0.00329 0.00064 -0.00015 0.40111 B6 -0.18069 0.00353 0.00433 -0.00713 0.00870 B7 0.00007 0.00125 -0.00028 0.00117 -0.00015 B8 0.00075 0.00009 0.00042 0.00061 0.00010 B9 0.03267 0.00050 0.00549 0.00469 -0.00345 B10 -0.00015 0.00003 -0.00089 0.00083 -0.00003 B11 -0.00699 0.00007 0.00005 -0.00067 0.00093 B12 -0.00010 -0.00006 0.00040 0.00007 0.00008 B13 0.00475 -0.00021 0.00041 -0.00011 0.00167 B14 0.00013 0.00016 0.00003 0.00002 0.00028 B15 0.00098 0.00028 -0.00003 -0.00002 -0.00013 A1 0.00948 0.00060 0.00102 0.00111 -0.02130 A2 0.01016 -0.00090 -0.00350 -0.01656 0.00221 A3 0.08046 0.00221 -0.00752 0.00073 -0.00015 A4 0.00073 -0.02271 0.00135 -0.00060 -0.00148 A5 0.42935 -0.03488 0.02865 -0.00812 0.03588 A6 -0.00650 -0.00182 -0.00399 0.00117 0.00532 A7 -0.00677 -0.00025 0.00312 0.00260 -0.00055 A8 0.07604 0.00123 -0.01158 -0.01199 -0.00817 A9 -0.00251 0.00014 0.00384 -0.00067 -0.00023 A10 0.03461 0.00189 -0.00332 0.00533 -0.01282 A11 0.00029 0.00016 0.00105 -0.00014 0.00005 A12 -0.00187 0.00065 -0.00019 0.00029 0.00109 A13 0.00011 -0.00012 0.00006 0.00002 -0.00011 A14 0.00034 -0.00027 -0.00023 0.00005 -0.00010 D1 -0.00208 0.00055 0.01331 0.00405 -0.00253 D2 0.00251 -0.00014 -0.01408 -0.00419 0.00041 D3 0.01209 0.00187 -0.00221 -0.00047 -0.00918 D4 -0.00749 -0.00254 -0.00678 0.01049 0.01272 D5 -0.00274 -0.00052 -0.00006 0.00044 0.00086 D6 -0.00026 -0.00006 -0.00068 -0.00012 -0.00015 D7 0.05272 0.00191 0.01293 -0.01383 -0.01719 D8 -0.00144 -0.00003 0.00065 0.00014 -0.00011 D9 0.00107 0.00068 -0.00160 0.00064 -0.00581 D10 0.00066 0.00014 -0.00055 0.00023 -0.00060 D11 0.00051 0.00064 -0.00110 -0.00042 -0.00339 D12 -0.00041 -0.00018 0.00002 0.00034 -0.00063 D13 0.00084 0.00030 0.00012 0.00016 0.00017 B6 B7 B8 B9 B10 B6 0.84840 B7 0.01252 0.39038 B8 -0.00003 0.00035 0.22336 B9 -0.03362 0.00026 -0.10840 0.33986 B10 0.00073 0.00040 -0.00041 0.00883 0.37313 B11 0.00990 -0.00022 -0.00567 0.04315 0.00503 B12 -0.00010 -0.00006 0.00088 0.00028 -0.00028 B13 -0.00464 -0.00004 -0.00036 -0.00567 0.00143 B14 -0.00037 -0.00006 -0.00036 0.00128 -0.00008 B15 0.00090 0.00008 0.00007 -0.00351 0.00064 A1 0.02786 -0.00211 0.00002 -0.00039 0.00006 A2 0.02597 0.00452 0.00035 -0.00891 -0.00018 A3 -0.09320 -0.00111 0.00182 -0.02884 0.00006 A4 0.03976 0.00530 0.00014 0.00599 -0.00021 A5 -0.14362 0.04999 0.00009 0.01659 0.00156 A6 0.01374 0.00461 -0.00037 -0.00002 -0.00092 A7 0.00134 -0.00111 0.63760 -0.19857 0.02430 A8 -0.07368 0.00237 -0.62081 0.36391 -0.02990 A9 0.00102 0.00090 0.00353 0.03102 -0.00344 A10 -0.03559 -0.00027 0.00621 0.21132 -0.00902 A11 0.00008 0.00002 0.00054 -0.00106 0.00391 A12 0.00355 0.00057 -0.00284 0.04844 -0.00450 A13 -0.00051 0.00025 -0.00001 0.00101 0.00070 A14 -0.00102 0.00030 0.00003 0.00437 0.00156 D1 0.00203 0.00028 0.00217 -0.02154 0.00049 D2 0.00112 -0.00061 -0.00160 0.02241 -0.00047 D3 -0.01477 -0.00111 0.00098 0.01259 0.00016 D4 0.02590 0.00216 0.00029 -0.03727 -0.00454 D5 0.00174 0.00313 -0.00042 -0.00043 0.00069 D6 0.00024 0.00044 -0.02927 0.01577 -0.02749 D7 -0.05295 -0.00077 0.02857 0.05933 0.02991 D8 0.00063 0.00003 0.00737 -0.02188 -0.00413 D9 0.00927 0.00024 -0.01230 -0.00757 -0.01469 D10 -0.00112 0.00008 0.00010 0.00038 0.00069 D11 0.00069 0.00060 -0.00032 0.06949 -0.00066 D12 0.00185 0.00006 0.00047 0.00186 -0.00153 D13 -0.00211 0.00043 0.00024 0.01154 -0.00176 B11 B12 B13 B14 B15 B11 0.31897 B12 0.00462 0.39050 B13 0.01890 0.00738 0.72644 B14 -0.00049 0.00125 0.00596 0.39672 B15 -0.00002 -0.00015 0.00513 0.00329 0.40124 A1 0.00006 0.00024 -0.00060 -0.00008 0.00003 A2 -0.00016 -0.00016 -0.00114 -0.00007 -0.00006 A3 -0.00249 -0.00040 -0.00153 -0.00018 -0.00031 A4 0.00054 0.00034 -0.00105 -0.00024 -0.00008 A5 -0.01014 -0.00121 0.00610 -0.00063 0.00053 A6 0.00009 -0.00004 -0.00074 -0.00018 0.00007 A7 0.05435 0.00305 0.00701 0.00330 -0.00117 A8 -0.03057 -0.00423 -0.00511 -0.00157 -0.01176 A9 -0.02704 -0.00229 0.00346 0.00031 -0.00147 A10 0.01156 -0.00060 -0.01077 0.00009 -0.00979 A11 0.03530 -0.00391 -0.04245 0.00169 -0.00506 A12 0.06394 -0.02495 0.00705 0.00811 -0.01540 A13 0.00567 -0.00221 0.03998 0.00075 -0.02177 A14 -0.00115 0.00538 0.04151 -0.02279 -0.00059 D1 -0.00166 -0.00054 -0.00042 -0.00020 -0.00047 D2 0.00157 0.00060 0.00107 0.00009 0.00011 D3 0.00131 0.00048 -0.00207 0.00038 0.00021 D4 0.00471 -0.00082 0.00160 -0.00031 0.00050 D5 -0.00056 -0.00007 0.00063 -0.00011 0.00058 D6 0.04766 -0.00206 0.01054 0.00198 0.00043 D7 -0.05565 0.00263 -0.00831 -0.00125 -0.00487 D8 0.03473 0.00390 -0.00161 -0.00081 0.00184 D9 -0.00045 -0.00525 0.01799 0.00292 -0.00737 D10 0.00641 -0.00389 -0.00409 0.00081 -0.00171 D11 0.02453 0.00293 0.01463 0.00057 -0.01476 D12 0.00022 -0.00027 -0.00032 0.00065 -0.00048 D13 0.00848 -0.00051 0.00034 -0.00024 -0.00787 A1 A2 A3 A4 A5 A1 0.26774 A2 0.00096 0.27268 A3 0.00609 0.03793 0.27730 A4 0.11797 0.00110 -0.00086 0.27633 A5 -0.17112 0.19093 -0.07547 0.14510 2.49294 A6 -0.00371 -0.01995 0.00668 0.01817 -0.27121 A7 -0.00045 0.00010 -0.00764 -0.00020 -0.01149 A8 0.00130 0.02545 0.07315 0.01709 0.00822 A9 0.00022 -0.00720 0.00634 -0.00041 -0.01160 A10 0.00108 0.00793 -0.02254 0.02043 -0.08685 A11 0.00013 -0.00088 0.00025 0.00031 -0.00303 A12 0.00106 -0.00099 -0.00245 0.00006 -0.01227 A13 0.00050 -0.00003 -0.00055 -0.00010 -0.00173 A14 -0.00032 -0.00004 -0.00006 -0.00066 0.00043 D1 0.00492 -0.07794 -0.00357 0.00782 -0.02218 D2 0.00128 0.07649 0.00143 0.00084 0.00529 D3 -0.00472 -0.00211 -0.00257 -0.00711 -0.00442 D4 -0.00014 0.09108 -0.02921 -0.00153 0.12266 D5 -0.00643 -0.00040 0.00094 0.00136 0.01670 D6 -0.00007 -0.00208 0.00210 -0.00011 0.00389 D7 -0.00148 -0.01761 0.08955 0.02028 -0.09174 D8 -0.00003 0.00255 0.00002 -0.00019 -0.00051 D9 -0.00314 0.00456 -0.00460 0.00334 0.00158 D10 -0.00045 0.00010 -0.00088 -0.00018 -0.00086 D11 -0.00042 0.00020 -0.00086 0.00487 -0.02241 D12 0.00001 0.00026 -0.00166 0.00105 0.00180 D13 -0.00009 -0.00057 -0.00154 -0.00024 0.00355 A6 A7 A8 A9 A10 A6 0.29701 A7 0.00205 3.61041 A8 -0.00264 -3.65277 4.62532 A9 -0.00136 -0.07018 0.05115 0.26870 A10 -0.00073 -0.10107 0.62706 0.04673 0.91651 A11 0.00018 -0.00923 0.00773 -0.01291 -0.00943 A12 -0.00164 0.04945 0.06103 0.00786 0.07560 A13 0.00003 0.00675 -0.00619 0.00029 0.00057 A14 -0.00029 -0.00343 0.01837 0.00020 0.01171 D1 0.00048 -0.00812 0.06435 0.00404 -0.01511 D2 0.00030 0.00669 -0.05726 -0.00426 0.01463 D3 0.00098 -0.00319 0.06032 0.00086 0.05888 D4 -0.01105 -0.00011 -0.02342 -0.03343 -0.03452 D5 -0.00946 0.00040 -0.01104 0.00068 -0.00456 D6 -0.00184 -0.06850 0.07978 0.09225 -0.10678 D7 -0.00075 0.06782 0.17665 -0.06399 0.31435 D8 0.00053 -0.13185 0.14263 -0.01151 -0.06770 D9 0.00066 0.16133 -0.24857 0.07322 -0.08969 D10 0.00001 -0.00433 0.00869 -0.00528 0.00872 D11 -0.00041 -0.01005 0.24355 -0.00167 0.23765 D12 0.00034 -0.00495 0.00277 0.00252 0.01426 D13 0.00017 -0.00385 0.05356 0.00328 0.05287 A11 A12 A13 A14 D1 A11 0.29572 A12 0.15175 0.40927 A13 0.00335 0.02646 0.27163 A14 -0.01836 -0.01296 0.11964 0.27650 D1 -0.00142 -0.00058 -0.00018 0.00059 0.14976 D2 0.00122 0.00017 0.00032 -0.00002 -0.12106 D3 -0.00009 -0.00098 -0.00011 -0.00014 -0.01006 D4 0.00019 0.00189 0.00016 0.00006 -0.07556 D5 0.00014 -0.00137 0.00040 0.00016 0.01716 D6 -0.00673 0.03557 0.00655 0.00060 -0.00026 D7 0.00581 -0.01870 -0.00772 0.00137 0.07789 D8 0.01626 -0.00068 0.00042 0.00130 0.00148 D9 -0.02377 0.03326 0.00145 0.00033 0.00088 D10 0.01612 0.01794 0.00020 0.00043 -0.00024 D11 -0.01079 0.07159 -0.00155 0.01416 0.00171 D12 0.00435 -0.00186 -0.00529 -0.00132 -0.00072 D13 0.00601 0.01976 0.00236 0.00540 -0.00109 D2 D3 D4 D5 D6 D2 0.12069 D3 0.00010 0.14592 D4 0.05573 -0.13931 0.41769 D5 -0.00033 0.04815 -0.06838 0.09489 D6 0.00021 -0.00009 0.00043 0.00074 0.51779 D7 -0.07742 0.06243 -0.28925 -0.00371 -0.52168 D8 -0.00139 -0.00046 -0.00087 -0.00008 0.16191 D9 -0.00027 0.02049 -0.02382 -0.00109 0.18057 D10 0.00031 -0.00073 0.00144 -0.00078 -0.00152 D11 -0.00151 0.02444 -0.02450 -0.00265 0.00206 D12 0.00114 -0.00019 0.00128 -0.00024 -0.00591 D13 0.00104 -0.00069 0.00120 0.00060 -0.00196 D7 D8 D9 D10 D11 D7 0.95338 D8 -0.15967 0.24116 D9 -0.14389 -0.12501 0.28878 D10 0.00409 0.00231 -0.00212 0.10204 D11 0.11149 0.00574 0.03012 -0.09468 0.27348 D12 0.00442 -0.00212 -0.00017 -0.03176 0.03155 D13 0.02106 -0.00095 0.01681 -0.04169 0.09444 D12 D13 D12 0.09069 D13 -0.01463 0.10464 ANGLE THETA= 113.88776 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.67545 -0.00007 0.00000 0.00001 0.00001 4.67545 B2 2.02821 0.00060 0.00000 0.00108 0.00108 2.02930 B3 2.04688 0.00015 0.00000 0.00029 0.00029 2.04717 B4 2.04782 -0.00005 0.00000 -0.00010 -0.00010 2.04772 B5 2.02552 -0.00076 0.00000 -0.00137 -0.00137 2.02415 B6 2.49042 -0.00001 0.00000 -0.00005 -0.00005 2.49037 B7 2.03169 0.00047 0.00000 0.00087 0.00087 2.03256 B8 4.14353 -0.00018 0.00000 -0.00036 -0.00036 4.14317 B9 3.00384 0.00024 0.00000 0.00009 0.00009 3.00393 B10 2.04661 0.00025 0.00000 0.00047 0.00047 2.04709 B11 2.83927 -0.00002 0.00000 -0.00004 -0.00004 2.83923 B12 2.03159 0.00051 0.00000 0.00093 0.00093 2.03252 B13 2.49040 -0.00001 0.00000 -0.00004 -0.00004 2.49036 B14 2.02858 0.00046 0.00000 0.00083 0.00083 2.02941 B15 2.02542 -0.00072 0.00000 -0.00130 -0.00130 2.02412 A1 2.65645 -0.00003 0.00000 -0.00009 -0.00009 2.65636 A2 1.57089 -0.00002 0.00000 -0.00012 -0.00012 1.57076 A3 2.37915 0.00002 0.00000 -0.00011 -0.00011 2.37904 A4 1.59823 0.00003 0.00000 0.00008 0.00008 1.59831 A5 0.53778 0.00000 0.00000 -0.00004 -0.00004 0.53774 A6 2.09238 0.00002 0.00000 0.00004 0.00004 2.09242 A7 2.38785 -0.00023 0.00000 -0.00003 -0.00003 2.38782 A8 1.90088 0.00010 0.00000 0.00009 0.00009 1.90097 A9 1.89065 -0.00002 0.00000 -0.00005 -0.00005 1.89060 A10 1.90089 -0.00001 0.00000 0.00007 0.00007 1.90097 A11 2.03872 -0.00004 0.00000 -0.00010 -0.00010 2.03862 A12 2.13773 0.00001 0.00000 0.00010 0.00010 2.13783 A13 2.13197 -0.00002 0.00000 -0.00009 -0.00009 2.13188 A14 2.12856 0.00001 0.00000 0.00002 0.00002 2.12859 D1 2.80521 -0.00001 0.00000 -0.00060 -0.00060 2.80461 D2 0.76472 -0.00002 0.00000 -0.00044 -0.00044 0.76428 D3 -0.48790 0.00007 0.00000 0.00002 0.00002 -0.48788 D4 2.49610 -0.00002 0.00000 0.00033 0.00033 2.49643 D5 2.95455 -0.00003 0.00000 0.00037 0.00037 2.95492 D6 1.35704 0.00000 0.00000 0.00048 0.00048 1.35752 D7 1.38002 -0.00005 0.00000 0.00034 0.00034 1.38037 D8 1.12651 -0.00002 0.00000 -0.00016 -0.00016 1.12635 D9 -0.98326 0.00002 0.00000 -0.00009 -0.00009 -0.98334 D10 -1.57989 -0.00001 0.00000 -0.00004 -0.00004 -1.57993 D11 1.38007 -0.00006 0.00000 0.00032 0.00032 1.38040 D12 -2.97329 -0.00001 0.00000 -0.00046 -0.00046 -2.97375 D13 0.18596 0.00007 0.00000 -0.00036 -0.00036 0.18561 Item Value Threshold Pt 37 Converged? Maximum Force 0.000763 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.001374 0.001800 YES RMS Displacement 0.000469 0.001200 YES Predicted change in energy=-1.622342D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.474144( 1) 3 3 H 2 1.073859( 2) 1 152.198( 16) 4 4 H 1 1.083315( 3) 2 89.998( 17) 3 160.692( 30) 0 5 5 H 1 1.083607( 4) 2 136.309( 18) 3 43.790( 31) 0 6 6 H 2 1.071134( 5) 1 91.577( 19) 4 -27.954( 32) 0 7 7 C 2 1.317847( 6) 1 30.810( 20) 4 143.035( 33) 0 8 8 H 7 1.075582( 7) 2 119.887( 21) 1 169.305( 34) 0 9 9 H 1 2.192471( 8) 7 136.812( 22) 2 77.780( 35) 0 10 10 C 1 1.589611( 9) 7 108.917( 23) 2 79.089( 36) 0 11 11 H 10 1.083272( 10) 1 108.323( 24) 7 64.535( 37) 0 12 12 C 10 1.502455( 11) 1 108.917( 25) 7 -56.341( 38) 0 13 13 H 12 1.075564( 12) 10 116.804( 26) 1 -90.523( 39) 0 14 14 C 12 1.317844( 13) 10 122.489( 27) 1 79.091( 40) 0 15 15 H 14 1.073919( 14) 12 122.148( 28) 10 -170.383( 41) 0 16 16 H 14 1.071119( 15) 12 121.959( 29) 10 10.634( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.474144 3 1 0 0.500859 0.000000 3.424045 4 1 0 -1.022387 -0.358187 0.000037 5 1 0 0.540343 -0.517994 -0.783529 6 1 0 -1.058561 0.160961 2.503613 7 6 0 0.643199 -0.204746 1.342289 8 1 0 1.707211 -0.361822 1.351329 9 1 0 -0.509882 1.701332 -1.285464 10 6 0 -0.015049 1.554364 -0.332548 11 1 0 1.009790 1.892250 -0.427499 12 6 0 -0.722564 2.282597 0.774914 13 1 0 -1.783933 2.418242 0.665660 14 6 0 -0.139115 2.564909 1.922346 15 1 0 -0.686921 2.947569 2.763050 16 1 0 0.914841 2.441376 2.067982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.474144 0.000000 3 H 3.460484 1.073859 0.000000 4 H 1.083315 2.700885 3.764626 0.000000 5 H 1.083607 3.342562 4.239523 1.755459 0.000000 6 H 2.722965 1.071134 1.817937 2.557092 3.717899 7 C 1.502453 1.317847 2.096638 2.144612 2.151233 8 H 2.207165 2.075138 2.425356 3.045769 2.437948 9 H 2.192471 4.158024 5.108386 2.481289 2.506056 10 C 1.589611 3.208394 4.098073 2.187051 2.192376 11 H 2.187016 3.608298 4.321344 3.062188 2.481211 12 C 2.516513 2.935938 3.704715 2.768405 3.444849 13 H 3.077891 3.507267 4.321673 2.954922 4.015455 14 C 3.208352 2.627278 3.040300 3.608314 4.157849 15 H 4.098105 3.040311 3.245905 4.321435 5.108279 16 H 3.327732 2.638601 2.823225 3.983315 4.126649 6 7 8 9 10 6 H 0.000000 7 C 2.092463 0.000000 8 H 3.041473 1.075582 0.000000 9 H 4.126851 3.444970 4.015568 0.000000 10 C 3.327807 2.516513 3.077888 1.083747 0.000000 11 H 3.983322 2.768380 2.954905 1.755550 1.083272 12 C 2.757288 2.893804 3.637172 2.151339 1.502455 13 H 2.999926 3.637150 4.515195 2.438042 2.207182 14 C 2.638602 2.935894 3.507241 3.342646 2.474094 15 H 2.823227 3.704709 4.321677 4.239684 3.460514 16 H 3.047028 2.757241 2.999893 3.717944 2.722872 11 12 13 14 15 11 H 0.000000 12 C 2.144579 0.000000 13 H 3.045743 1.075564 0.000000 14 C 2.700782 1.317844 2.075137 0.000000 15 H 3.764589 2.096698 2.425421 1.073919 0.000000 16 H 2.556948 2.092447 3.041451 1.071119 1.817964 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.1984 C2-C1-H4= 89.9981 C2-C1-H5=136.3089 H4-C1-H5=108.2146 C1-C2-H6= 91.5765 H3-C2-H6=115.8871 C1-C2-C7= 30.8104 H3-C2-C7=122.1465 H6-C2-C7=121.9592 C2-C7-H8=119.8868 C2-C1-H9=125.8955 H4-C1-H9= 92.1268 H5-C1-H9= 93.61 C2-C1-C10=102.0755 H4-C1-C10=108.3234 H5-C1-C10=108.7162 H9-C1-C10= 27.9153 C1-C10-H11=108.3232 C1-C10-C12=108.9174 H11-C10-C12=111.0346 C10-C12-H13=116.8043 C10-C12-C14=122.4888 H13-C12-C14=119.8884 C12-C14-H15=122.1477 C12-C14-H16=121.9591 H15-C14-H16=115.8859 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765244 1.223446 0.214346 2 6 0 -1.279294 -1.195229 0.298905 3 1 0 -1.616248 -2.110977 -0.149471 4 1 0 -0.816151 1.272022 1.295373 5 1 0 -1.238736 2.111536 -0.187285 6 1 0 -0.839465 -1.284852 1.271451 7 6 0 -1.415371 -0.029448 -0.300393 8 1 0 -1.861079 0.021857 -1.277936 9 1 0 1.239168 2.111440 0.187295 10 6 0 0.765465 1.223305 -0.214365 11 1 0 0.816373 1.271821 -1.295352 12 6 0 1.415374 -0.029685 0.300423 13 1 0 1.861071 0.021524 1.277956 14 6 0 1.279065 -1.195415 -0.298915 15 1 0 1.615865 -2.111306 0.149428 16 1 0 0.839231 -1.284913 -1.271454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5846672 3.7443195 2.3580337 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9076671895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.671760273 A.U. after 8 cycles Convg = 0.2741D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.14D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000909262 0.002757088 0.000741997 2 6 0.002309377 -0.017086225 0.002919733 3 1 0.000400361 -0.002688160 0.000375547 4 1 -0.000139310 0.000227262 0.000222977 5 1 -0.000253027 0.000098783 0.000042083 6 1 0.000545888 -0.000906300 0.000466795 7 6 0.000883678 -0.002399273 -0.000034202 8 1 0.000190876 -0.000596340 -0.000256495 9 1 0.000296237 -0.000082831 0.000176475 10 6 0.000762893 -0.002203287 0.001769869 11 1 0.000152059 -0.000104082 0.000296608 12 6 -0.000837848 0.002163167 -0.001056284 13 1 -0.000182135 0.000438662 -0.000489405 14 6 -0.002302756 0.016785614 -0.004393873 15 1 -0.000369296 0.002585071 -0.000811471 16 1 -0.000547737 0.001010849 0.000029644 ------------------------------------------------------------------- Cartesian Forces: Max 0.017086225 RMS 0.003713091 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.011878( 1) 3 H 2 0.000519( 2) 1 -0.000363( 16) 4 H 1 0.000056( 3) 2 -0.000456( 17) 3 -0.002691( 30) 0 5 H 1 -0.000204( 4) 2 0.000312( 18) 3 0.000147( 31) 0 6 H 2 -0.000663( 5) 1 0.000982( 19) 4 0.001647( 32) 0 7 C 2 -0.014543( 6) 1 -0.021791( 20) 4 0.001578( 33) 0 8 H 7 0.000274( 7) 2 0.000632( 21) 1 0.000943( 34) 0 9 H 1 -0.000237( 8) 7 -0.000746( 22) 2 0.000548( 35) 0 10 C 1 0.021223( 9) 7 0.099374( 23) 2 0.038151( 36) 0 11 H 10 0.000085( 10) 1 -0.000414( 24) 7 -0.000528( 37) 0 12 C 10 0.008182( 11) 1 0.098423( 25) 7 -0.019767( 38) 0 13 H 12 0.000285( 12) 10 -0.000434( 26) 1 -0.001055( 39) 0 14 C 12 -0.001566( 13) 10 0.027654( 27) 1 0.040489( 40) 0 15 H 14 0.000474( 14) 12 -0.001363( 28) 10 -0.004481( 41) 0 16 H 14 -0.000652( 15) 12 0.000822( 29) 10 0.001470( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.099374207 RMS 0.024496915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 37 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28776 B2 0.00099 0.39582 B3 0.00151 -0.00008 0.37247 B4 0.00685 0.00026 0.00403 0.37227 B5 -0.00192 0.00329 0.00064 -0.00015 0.40284 B6 -0.18073 0.00355 0.00433 -0.00713 0.00869 B7 0.00008 0.00125 -0.00028 0.00117 -0.00015 B8 0.00075 0.00009 0.00042 0.00061 0.00010 B9 0.03262 0.00050 0.00550 0.00469 -0.00345 B10 -0.00014 0.00003 -0.00089 0.00083 -0.00003 B11 -0.00698 0.00007 0.00005 -0.00067 0.00093 B12 -0.00010 -0.00006 0.00040 0.00007 0.00008 B13 0.00474 -0.00021 0.00041 -0.00011 0.00167 B14 0.00012 0.00016 0.00003 0.00002 0.00028 B15 0.00097 0.00028 -0.00003 -0.00002 -0.00013 A1 0.00948 0.00058 0.00102 0.00111 -0.02127 A2 0.01016 -0.00090 -0.00350 -0.01655 0.00221 A3 0.08046 0.00221 -0.00752 0.00073 -0.00015 A4 0.00072 -0.02275 0.00135 -0.00060 -0.00144 A5 0.42939 -0.03489 0.02866 -0.00813 0.03587 A6 -0.00649 -0.00182 -0.00399 0.00117 0.00532 A7 -0.00677 -0.00026 0.00312 0.00260 -0.00055 A8 0.07597 0.00123 -0.01157 -0.01199 -0.00816 A9 -0.00250 0.00014 0.00384 -0.00067 -0.00023 A10 0.03450 0.00189 -0.00332 0.00533 -0.01280 A11 0.00029 0.00016 0.00105 -0.00014 0.00005 A12 -0.00186 0.00065 -0.00019 0.00029 0.00109 A13 0.00011 -0.00012 0.00006 0.00002 -0.00011 A14 0.00034 -0.00027 -0.00023 0.00005 -0.00010 D1 -0.00209 0.00055 0.01331 0.00405 -0.00252 D2 0.00252 -0.00014 -0.01409 -0.00419 0.00040 D3 0.01205 0.00187 -0.00221 -0.00047 -0.00915 D4 -0.00745 -0.00253 -0.00678 0.01049 0.01269 D5 -0.00274 -0.00052 -0.00006 0.00044 0.00086 D6 -0.00025 -0.00006 -0.00068 -0.00012 -0.00015 D7 0.05260 0.00191 0.01293 -0.01382 -0.01715 D8 -0.00144 -0.00003 0.00065 0.00014 -0.00011 D9 0.00104 0.00068 -0.00160 0.00064 -0.00579 D10 0.00065 0.00014 -0.00055 0.00023 -0.00060 D11 0.00051 0.00064 -0.00110 -0.00042 -0.00338 D12 -0.00041 -0.00018 0.00002 0.00034 -0.00063 D13 0.00084 0.00030 0.00012 0.00016 0.00017 B6 B7 B8 B9 B10 B6 0.84856 B7 0.01253 0.38931 B8 -0.00003 0.00036 0.22369 B9 -0.03358 0.00026 -0.10852 0.33966 B10 0.00073 0.00040 -0.00042 0.00884 0.37257 B11 0.00988 -0.00022 -0.00568 0.04311 0.00503 B12 -0.00010 -0.00006 0.00088 0.00028 -0.00028 B13 -0.00461 -0.00004 -0.00036 -0.00567 0.00143 B14 -0.00037 -0.00006 -0.00036 0.00128 -0.00008 B15 0.00090 0.00008 0.00007 -0.00350 0.00064 A1 0.02787 -0.00211 0.00003 -0.00039 0.00006 A2 0.02599 0.00452 0.00035 -0.00892 -0.00018 A3 -0.09320 -0.00111 0.00182 -0.02885 0.00006 A4 0.03979 0.00530 0.00014 0.00596 -0.00021 A5 -0.14364 0.05002 0.00009 0.01663 0.00156 A6 0.01373 0.00460 -0.00037 -0.00001 -0.00092 A7 0.00134 -0.00111 0.63911 -0.19956 0.02432 A8 -0.07361 0.00237 -0.62230 0.36439 -0.02992 A9 0.00101 0.00090 0.00354 0.03100 -0.00344 A10 -0.03550 -0.00027 0.00623 0.21080 -0.00902 A11 0.00008 0.00002 0.00054 -0.00106 0.00391 A12 0.00352 0.00058 -0.00285 0.04834 -0.00450 A13 -0.00051 0.00025 -0.00001 0.00101 0.00070 A14 -0.00102 0.00030 0.00003 0.00436 0.00156 D1 0.00204 0.00028 0.00218 -0.02154 0.00049 D2 0.00110 -0.00061 -0.00160 0.02240 -0.00047 D3 -0.01473 -0.00111 0.00098 0.01252 0.00016 D4 0.02586 0.00216 0.00029 -0.03719 -0.00454 D5 0.00174 0.00312 -0.00042 -0.00042 0.00069 D6 0.00024 0.00044 -0.02921 0.01578 -0.02752 D7 -0.05284 -0.00078 0.02851 0.05906 0.02993 D8 0.00063 0.00003 0.00739 -0.02189 -0.00414 D9 0.00931 0.00024 -0.01233 -0.00755 -0.01469 D10 -0.00112 0.00008 0.00009 0.00037 0.00069 D11 0.00070 0.00060 -0.00032 0.06924 -0.00067 D12 0.00184 0.00006 0.00047 0.00187 -0.00153 D13 -0.00209 0.00043 0.00024 0.01148 -0.00176 B11 B12 B13 B14 B15 B11 0.31900 B12 0.00463 0.38936 B13 0.01888 0.00739 0.72654 B14 -0.00049 0.00125 0.00597 0.39568 B15 -0.00002 -0.00015 0.00511 0.00329 0.40288 A1 0.00006 0.00024 -0.00060 -0.00008 0.00002 A2 -0.00016 -0.00016 -0.00114 -0.00007 -0.00006 A3 -0.00249 -0.00040 -0.00153 -0.00018 -0.00031 A4 0.00054 0.00034 -0.00105 -0.00024 -0.00008 A5 -0.01013 -0.00121 0.00610 -0.00063 0.00053 A6 0.00009 -0.00004 -0.00074 -0.00018 0.00007 A7 0.05434 0.00305 0.00699 0.00330 -0.00117 A8 -0.03063 -0.00423 -0.00513 -0.00157 -0.01174 A9 -0.02704 -0.00229 0.00345 0.00031 -0.00147 A10 0.01153 -0.00060 -0.01079 0.00009 -0.00978 A11 0.03529 -0.00390 -0.04244 0.00169 -0.00506 A12 0.06393 -0.02496 0.00703 0.00811 -0.01539 A13 0.00566 -0.00221 0.03997 0.00073 -0.02174 A14 -0.00115 0.00538 0.04153 -0.02282 -0.00057 D1 -0.00166 -0.00054 -0.00042 -0.00020 -0.00046 D2 0.00157 0.00060 0.00107 0.00009 0.00011 D3 0.00131 0.00048 -0.00206 0.00038 0.00021 D4 0.00471 -0.00082 0.00159 -0.00031 0.00050 D5 -0.00056 -0.00007 0.00063 -0.00011 0.00058 D6 0.04770 -0.00206 0.01054 0.00198 0.00043 D7 -0.05568 0.00262 -0.00832 -0.00125 -0.00486 D8 0.03473 0.00391 -0.00161 -0.00081 0.00183 D9 -0.00046 -0.00525 0.01798 0.00292 -0.00735 D10 0.00640 -0.00389 -0.00408 0.00081 -0.00170 D11 0.02446 0.00293 0.01460 0.00057 -0.01472 D12 0.00023 -0.00027 -0.00031 0.00065 -0.00048 D13 0.00845 -0.00051 0.00033 -0.00024 -0.00785 A1 A2 A3 A4 A5 A1 0.26778 A2 0.00095 0.27270 A3 0.00609 0.03788 0.27731 A4 0.11798 0.00110 -0.00086 0.27634 A5 -0.17116 0.19097 -0.07544 0.14516 2.49309 A6 -0.00370 -0.01995 0.00667 0.01816 -0.27121 A7 -0.00045 0.00010 -0.00764 -0.00020 -0.01148 A8 0.00129 0.02547 0.07318 0.01702 0.00840 A9 0.00022 -0.00720 0.00634 -0.00041 -0.01160 A10 0.00107 0.00792 -0.02255 0.02034 -0.08660 A11 0.00013 -0.00088 0.00025 0.00031 -0.00303 A12 0.00106 -0.00099 -0.00245 0.00006 -0.01225 A13 0.00050 -0.00003 -0.00055 -0.00010 -0.00173 A14 -0.00031 -0.00004 -0.00006 -0.00065 0.00043 D1 0.00491 -0.07794 -0.00359 0.00778 -0.02212 D2 0.00128 0.07649 0.00144 0.00084 0.00528 D3 -0.00471 -0.00211 -0.00257 -0.00711 -0.00437 D4 -0.00015 0.09108 -0.02917 -0.00149 0.12254 D5 -0.00641 -0.00041 0.00094 0.00136 0.01662 D6 -0.00007 -0.00208 0.00210 -0.00011 0.00388 D7 -0.00149 -0.01764 0.08958 0.02020 -0.09150 D8 -0.00003 0.00255 0.00002 -0.00019 -0.00051 D9 -0.00313 0.00456 -0.00460 0.00331 0.00164 D10 -0.00044 0.00010 -0.00088 -0.00018 -0.00085 D11 -0.00042 0.00020 -0.00086 0.00484 -0.02232 D12 0.00001 0.00026 -0.00166 0.00105 0.00179 D13 -0.00009 -0.00057 -0.00154 -0.00024 0.00356 A6 A7 A8 A9 A10 A6 0.29700 A7 0.00205 3.61653 A8 -0.00263 -3.65889 4.62965 A9 -0.00136 -0.07021 0.05117 0.26869 A10 -0.00072 -0.10106 0.62540 0.04673 0.91475 A11 0.00018 -0.00924 0.00774 -0.01291 -0.00943 A12 -0.00163 0.04943 0.06072 0.00785 0.07538 A13 0.00003 0.00675 -0.00619 0.00029 0.00057 A14 -0.00029 -0.00343 0.01833 0.00019 0.01168 D1 0.00048 -0.00812 0.06437 0.00404 -0.01510 D2 0.00030 0.00669 -0.05725 -0.00425 0.01463 D3 0.00098 -0.00319 0.06008 0.00086 0.05859 D4 -0.01105 -0.00011 -0.02321 -0.03343 -0.03425 D5 -0.00943 0.00040 -0.01102 0.00068 -0.00454 D6 -0.00184 -0.06824 0.07942 0.09227 -0.10684 D7 -0.00075 0.06757 0.17609 -0.06400 0.31349 D8 0.00053 -0.13189 0.14264 -0.01152 -0.06771 D9 0.00066 0.16128 -0.24859 0.07323 -0.08975 D10 0.00001 -0.00433 0.00867 -0.00527 0.00870 D11 -0.00041 -0.01004 0.24264 -0.00166 0.23675 D12 0.00034 -0.00495 0.00280 0.00252 0.01431 D13 0.00017 -0.00385 0.05331 0.00327 0.05266 A11 A12 A13 A14 D1 A11 0.29572 A12 0.15174 0.40919 A13 0.00334 0.02644 0.27164 A14 -0.01836 -0.01297 0.11964 0.27652 D1 -0.00142 -0.00058 -0.00018 0.00059 0.14978 D2 0.00122 0.00018 0.00032 -0.00002 -0.12108 D3 -0.00009 -0.00098 -0.00011 -0.00014 -0.01006 D4 0.00019 0.00188 0.00017 0.00007 -0.07556 D5 0.00014 -0.00137 0.00040 0.00016 0.01717 D6 -0.00673 0.03558 0.00655 0.00060 -0.00026 D7 0.00582 -0.01879 -0.00772 0.00135 0.07789 D8 0.01626 -0.00067 0.00042 0.00130 0.00148 D9 -0.02376 0.03315 0.00146 0.00032 0.00088 D10 0.01609 0.01790 0.00019 0.00043 -0.00024 D11 -0.01076 0.07130 -0.00155 0.01412 0.00171 D12 0.00435 -0.00183 -0.00528 -0.00132 -0.00072 D13 0.00600 0.01968 0.00236 0.00537 -0.00109 D2 D3 D4 D5 D6 D2 0.12070 D3 0.00010 0.14582 D4 0.05572 -0.13920 0.41754 D5 -0.00033 0.04815 -0.06839 0.09489 D6 0.00021 -0.00009 0.00043 0.00074 0.51713 D7 -0.07740 0.06216 -0.28895 -0.00369 -0.52102 D8 -0.00139 -0.00046 -0.00087 -0.00008 0.16194 D9 -0.00027 0.02041 -0.02374 -0.00109 0.18064 D10 0.00031 -0.00073 0.00144 -0.00078 -0.00152 D11 -0.00151 0.02433 -0.02440 -0.00264 0.00207 D12 0.00114 -0.00019 0.00128 -0.00024 -0.00592 D13 0.00104 -0.00068 0.00119 0.00060 -0.00197 D7 D8 D9 D10 D11 D7 0.95195 D8 -0.15970 0.24119 D9 -0.14416 -0.12504 0.28884 D10 0.00408 0.00231 -0.00211 0.10204 D11 0.11102 0.00573 0.02993 -0.09470 0.27278 D12 0.00444 -0.00212 -0.00019 -0.03177 0.03156 D13 0.02097 -0.00094 0.01673 -0.04170 0.09420 D12 D13 D12 0.09069 D13 -0.01464 0.10457 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 75.65608 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.67545 0.00000 -0.00091 0.00157 0.00066 4.67611 B2 2.02930 0.00000 0.00459 -0.01515 -0.01056 2.01874 B3 2.04717 0.00000 0.00122 -0.00399 -0.00276 2.04441 B4 2.04772 0.00000 -0.00047 0.00145 0.00098 2.04870 B5 2.02415 0.00000 -0.00584 0.01922 0.01338 2.03753 B6 2.49037 0.00000 -0.00006 0.00042 0.00036 2.49073 B7 2.03256 0.00000 0.00366 -0.01202 -0.00835 2.02420 B8 4.14317 0.00000 0.00022 0.00360 0.00382 4.14699 B9 3.00393 0.00000 0.00272 -0.00301 -0.00029 3.00364 B10 2.04709 0.00000 0.00199 -0.00646 -0.00448 2.04261 B11 2.83923 0.00000 -0.00056 0.00100 0.00044 2.83966 B12 2.03252 0.00000 0.00394 -0.01291 -0.00897 2.02355 B13 2.49036 0.00000 -0.00002 0.00030 0.00028 2.49064 B14 2.02941 0.00000 0.00353 -0.01165 -0.00812 2.02129 B15 2.02412 0.00000 -0.00553 0.01822 0.01269 2.03681 A1 2.65636 0.00000 -0.00044 0.00113 0.00069 2.65706 A2 1.57076 0.00000 0.00009 0.00029 0.00039 1.57115 A3 2.37904 0.00000 0.00081 -0.00109 -0.00029 2.37875 A4 1.59831 0.00000 0.00042 -0.00111 -0.00069 1.59762 A5 0.53774 0.00000 0.00010 -0.00007 0.00003 0.53777 A6 2.09242 0.00000 0.00016 -0.00058 -0.00041 2.09201 A7 2.38782 0.00000 -0.00089 0.00181 0.00092 2.38874 A8 1.90097 0.00000 -0.00017 -0.00006 -0.00023 1.90074 A9 1.89060 0.00000 -0.00055 0.00103 0.00047 1.89107 A10 1.90097 0.00000 -0.00025 0.00022 -0.00002 1.90094 A11 2.03862 0.00000 -0.00033 0.00105 0.00072 2.03934 A12 2.13783 0.00000 -0.00015 -0.00020 -0.00035 2.13749 A13 2.13188 0.00000 -0.00029 0.00093 0.00063 2.13251 A14 2.12859 0.00000 0.00011 -0.00047 -0.00037 2.12822 D1 2.80461 0.00000 0.00020 0.00090 0.00110 2.80571 D2 0.76428 0.00000 -0.00091 0.00196 0.00105 0.76533 D3 -0.48788 0.00000 0.00159 -0.00194 -0.00036 -0.48824 D4 2.49643 0.00000 -0.00016 -0.00016 -0.00033 2.49610 D5 2.95492 0.00000 -0.00129 0.00113 -0.00017 2.95475 D6 1.35752 0.00000 -0.00082 0.00099 0.00017 1.35769 D7 1.38037 0.00000 -0.00096 0.00113 0.00017 1.38054 D8 1.12635 0.00000 0.00005 -0.00028 -0.00023 1.12611 D9 -0.98334 0.00000 0.00046 -0.00155 -0.00110 -0.98444 D10 -1.57993 0.00000 0.00019 0.00043 0.00062 -1.57931 D11 1.38040 0.00000 -0.00104 0.00139 0.00035 1.38075 D12 -2.97375 0.00000 0.00039 0.00014 0.00053 -2.97321 D13 0.18561 0.00000 0.00213 -0.00224 -0.00010 0.18550 Item Value Threshold Pt 37 Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.013384 0.001800 NO RMS Displacement 0.004141 0.001200 NO Predicted change in energy=-1.438857D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.474493( 1) 3 3 H 2 1.068273( 2) 1 152.238( 16) 4 4 H 1 1.081854( 3) 2 90.020( 17) 3 160.755( 30) 0 5 5 H 1 1.084124( 4) 2 136.292( 18) 3 43.850( 31) 0 6 6 H 2 1.078216( 5) 1 91.537( 19) 4 -27.974( 32) 0 7 7 C 2 1.318037( 6) 1 30.812( 20) 4 143.016( 33) 0 8 8 H 7 1.071163( 7) 2 119.863( 21) 1 169.295( 34) 0 9 9 H 1 2.194491( 8) 7 136.865( 22) 2 77.790( 35) 0 10 10 C 1 1.589457( 9) 7 108.904( 23) 2 79.099( 36) 0 11 11 H 10 1.080902( 10) 1 108.350( 24) 7 64.522( 37) 0 12 12 C 10 1.502686( 11) 1 108.916( 25) 7 -56.404( 38) 0 13 13 H 12 1.070818( 12) 10 116.846( 26) 1 -90.488( 39) 0 14 14 C 12 1.317992( 13) 10 122.469( 27) 1 79.111( 40) 0 15 15 H 14 1.069622( 14) 12 122.184( 28) 10 -170.353( 41) 0 16 16 H 14 1.077832( 15) 12 121.938( 29) 10 10.628( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.474493 3 1 0 0.497598 0.000000 3.419799 4 1 0 -1.021401 -0.356580 -0.000383 5 1 0 0.540218 -0.518964 -0.783688 6 1 0 -1.065343 0.163581 2.503414 7 6 0 0.643031 -0.205706 1.342495 8 1 0 1.702472 -0.363455 1.351957 9 1 0 -0.508474 1.702357 -1.288109 10 6 0 -0.012438 1.554282 -0.332302 11 1 0 1.010564 1.890245 -0.426885 12 6 0 -0.720174 2.283464 0.774706 13 1 0 -1.776665 2.419907 0.665800 14 6 0 -0.136954 2.564914 1.922636 15 1 0 -0.682060 2.946235 2.760219 16 1 0 0.923381 2.438977 2.069441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.474493 0.000000 3 H 3.455811 1.068273 0.000000 4 H 1.081854 2.701003 3.759275 0.000000 5 H 1.084124 3.343187 4.235615 1.754591 0.000000 6 H 2.725581 1.078216 1.819150 2.557634 3.721388 7 C 1.502696 1.318037 2.092524 2.143925 2.151593 8 H 2.204155 2.071376 2.420701 3.041110 2.436390 9 H 2.194491 4.160977 5.106329 2.482046 2.507681 10 C 1.589457 3.208434 4.093189 2.186223 2.192607 11 H 2.185519 3.607251 4.316612 3.059249 2.480488 12 C 2.516551 2.936347 3.700499 2.767911 3.445400 13 H 3.075026 3.504834 4.314248 2.953490 4.013219 14 C 3.208437 2.627182 3.036928 3.607682 4.158491 15 H 4.094425 3.037621 3.241440 4.317946 5.104982 16 H 3.329238 2.639187 2.820171 3.985158 4.127538 6 7 8 9 10 6 H 0.000000 7 C 2.098248 0.000000 8 H 3.043751 1.071163 0.000000 9 H 4.129597 3.447716 4.015696 0.000000 10 C 3.329256 2.516375 3.074957 1.086989 0.000000 11 H 3.984646 2.767453 2.953334 1.756270 1.080902 12 C 2.757077 2.894249 3.634366 2.153533 1.502686 13 H 2.995632 3.634101 4.508028 2.437406 2.204091 14 C 2.639243 2.936200 3.504926 3.345282 2.474192 15 H 2.820641 3.701423 4.315465 4.238670 3.456821 16 H 3.052995 2.757062 2.995896 3.723702 2.725217 11 12 13 14 15 11 H 0.000000 12 C 2.143338 0.000000 13 H 3.040255 1.070818 0.000000 14 C 2.700412 1.317992 2.071067 0.000000 15 H 3.760016 2.093557 2.421110 1.069622 0.000000 16 H 2.557411 2.098046 3.043160 1.077832 1.819869 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2382 C2-C1-H4= 90.0203 C2-C1-H5=136.2925 H4-C1-H5=108.2052 C1-C2-H6= 91.537 H3-C2-H6=115.8808 C1-C2-C7= 30.8122 H3-C2-C7=122.1909 H6-C2-C7=121.9217 C2-C7-H8=119.8631 C2-C1-H9=125.9426 H4-C1-H9= 92.1044 H5-C1-H9= 93.5829 C2-C1-C10=102.0677 H4-C1-C10=108.3514 H5-C1-C10=108.7156 H9-C1-C10= 27.9809 C1-C10-H11=108.3503 C1-C10-C12=108.9161 H11-C10-C12=111.0628 C10-C12-H13=116.8456 C10-C12-C14=122.4689 H13-C12-C14=119.8649 C12-C14-H15=122.1841 C12-C14-H16=121.938 H15-C14-H16=115.8712 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765006 1.223473 0.214342 2 6 0 -1.279642 -1.195463 0.298089 3 1 0 -1.614241 -2.106732 -0.147826 4 1 0 -0.816133 1.272118 1.293892 5 1 0 -1.238621 2.112009 -0.187552 6 1 0 -0.836768 -1.285378 1.277032 7 6 0 -1.415494 -0.029302 -0.300940 8 1 0 -1.859244 0.021720 -1.274528 9 1 0 1.240707 2.113549 0.188472 10 6 0 0.765464 1.222943 -0.214652 11 1 0 0.816559 1.271485 -1.293253 12 6 0 1.415476 -0.029932 0.300958 13 1 0 1.859104 0.020789 1.274238 14 6 0 1.278989 -1.195931 -0.298142 15 1 0 1.613642 -2.108492 0.148322 16 1 0 0.836268 -1.285797 -1.276735 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5849132 3.7449946 2.3583307 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9290277284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.671579511 A.U. after 9 cycles Convg = 0.6398D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.45D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000246941 0.002806158 0.000583852 2 6 -0.004616275 -0.016318745 -0.000787998 3 1 0.002287853 -0.002709551 0.004121972 4 1 -0.001087705 -0.000081789 0.000258346 5 1 -0.000398562 0.000283199 0.000272781 6 1 0.005697956 -0.001780326 0.000284834 7 6 -0.002643854 -0.001850620 0.000039957 8 1 0.003461441 -0.001087221 -0.000267229 9 1 0.001316774 -0.000392509 0.002101500 10 6 -0.001865876 -0.002303268 0.000055210 11 1 0.001678018 0.000420451 0.000149861 12 6 0.002884928 0.001688856 -0.000588303 13 1 -0.003666555 0.000868639 -0.000908413 14 6 0.004071038 0.015051606 -0.006331513 15 1 -0.001945509 0.003760393 0.001729659 16 1 -0.005420613 0.001644727 -0.000714515 ------------------------------------------------------------------- Cartesian Forces: Max 0.016318745 RMS 0.004001030 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.011798( 1) 3 H 2 0.004713( 2) 1 -0.000211( 16) 4 H 1 0.001054( 3) 2 -0.000529( 17) 3 -0.002650( 30) 0 5 H 1 -0.000531( 4) 2 0.000330( 18) 3 0.000102( 31) 0 6 H 2 -0.005892( 5) 1 0.000903( 19) 4 0.001823( 32) 0 7 C 2 -0.014729( 6) 1 -0.022340( 20) 4 0.001402( 33) 0 8 H 7 0.003581( 7) 2 0.000711( 21) 1 0.000938( 34) 0 9 H 1 -0.001843( 8) 7 -0.006973( 22) 2 0.000801( 35) 0 10 C 1 0.022079( 9) 7 0.105955( 23) 2 0.038245( 36) 0 11 H 10 0.001706( 10) 1 -0.000367( 24) 7 -0.000525( 37) 0 12 C 10 0.008069( 11) 1 0.098751( 25) 7 -0.019583( 38) 0 13 H 12 0.003821( 12) 10 -0.000558( 26) 1 -0.001069( 39) 0 14 C 12 -0.001720( 13) 10 0.027641( 27) 1 0.040850( 40) 0 15 H 14 0.003686( 14) 12 -0.001230( 28) 10 -0.004512( 41) 0 16 H 14 -0.005622( 15) 12 0.000730( 29) 10 0.001605( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.105954972 RMS 0.025305855 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 37 Step number 3 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28742 B2 0.00100 0.40912 B3 0.00148 -0.00008 0.37573 B4 0.00686 0.00026 0.00403 0.37112 B5 -0.00191 0.00330 0.00064 -0.00014 0.38628 B6 -0.18044 0.00338 0.00433 -0.00714 0.00887 B7 0.00005 0.00124 -0.00028 0.00116 -0.00015 B8 0.00074 0.00009 0.00042 0.00061 0.00010 B9 0.03264 0.00050 0.00547 0.00470 -0.00345 B10 -0.00014 0.00003 -0.00089 0.00083 -0.00003 B11 -0.00699 0.00007 0.00005 -0.00067 0.00094 B12 -0.00011 -0.00006 0.00040 0.00007 0.00009 B13 0.00475 -0.00021 0.00041 -0.00011 0.00167 B14 0.00013 0.00015 0.00003 0.00002 0.00029 B15 0.00098 0.00029 -0.00003 -0.00002 -0.00014 A1 0.00949 0.00085 0.00102 0.00111 -0.02161 A2 0.01018 -0.00089 -0.00349 -0.01661 0.00224 A3 0.08042 0.00220 -0.00752 0.00073 -0.00014 A4 0.00075 -0.02237 0.00135 -0.00059 -0.00173 A5 0.42903 -0.03476 0.02860 -0.00809 0.03596 A6 -0.00660 -0.00182 -0.00398 0.00115 0.00535 A7 -0.00680 -0.00025 0.00313 0.00262 -0.00056 A8 0.07585 0.00125 -0.01156 -0.01201 -0.00813 A9 -0.00250 0.00014 0.00384 -0.00066 -0.00023 A10 0.03460 0.00193 -0.00330 0.00533 -0.01281 A11 0.00029 0.00016 0.00104 -0.00014 0.00005 A12 -0.00188 0.00067 -0.00019 0.00029 0.00109 A13 0.00011 -0.00012 0.00006 0.00002 -0.00011 A14 0.00035 -0.00026 -0.00023 0.00005 -0.00010 D1 -0.00206 0.00057 0.01329 0.00408 -0.00257 D2 0.00249 -0.00014 -0.01406 -0.00421 0.00041 D3 0.01217 0.00187 -0.00220 -0.00047 -0.00921 D4 -0.00760 -0.00255 -0.00676 0.01052 0.01279 D5 -0.00273 -0.00051 -0.00006 0.00044 0.00084 D6 -0.00026 -0.00006 -0.00068 -0.00011 -0.00015 D7 0.05286 0.00193 0.01292 -0.01386 -0.01723 D8 -0.00144 -0.00003 0.00065 0.00014 -0.00011 D9 0.00117 0.00066 -0.00159 0.00063 -0.00586 D10 0.00066 0.00014 -0.00055 0.00024 -0.00061 D11 0.00051 0.00065 -0.00109 -0.00042 -0.00343 D12 -0.00041 -0.00018 0.00002 0.00034 -0.00064 D13 0.00083 0.00030 0.00012 0.00016 0.00016 B6 B7 B8 B9 B10 B6 0.84752 B7 0.01243 0.39967 B8 -0.00003 0.00035 0.22050 B9 -0.03358 0.00026 -0.10731 0.33990 B10 0.00073 0.00039 -0.00038 0.00876 0.37787 B11 0.00989 -0.00022 -0.00558 0.04302 0.00498 B12 -0.00009 -0.00006 0.00088 0.00028 -0.00028 B13 -0.00465 -0.00004 -0.00036 -0.00564 0.00142 B14 -0.00038 -0.00006 -0.00035 0.00127 -0.00008 B15 0.00090 0.00009 0.00007 -0.00350 0.00064 A1 0.02795 -0.00211 0.00003 -0.00040 0.00006 A2 0.02593 0.00449 0.00034 -0.00893 -0.00018 A3 -0.09316 -0.00112 0.00181 -0.02882 0.00006 A4 0.03952 0.00528 0.00013 0.00605 -0.00021 A5 -0.14363 0.04969 0.00008 0.01661 0.00157 A6 0.01383 0.00466 -0.00037 -0.00002 -0.00092 A7 0.00136 -0.00110 0.62504 -0.19022 0.02422 A8 -0.07349 0.00236 -0.60826 0.35532 -0.02979 A9 0.00102 0.00090 0.00344 0.03115 -0.00340 A10 -0.03554 -0.00028 0.00608 0.21119 -0.00900 A11 0.00008 0.00003 0.00055 -0.00105 0.00390 A12 0.00358 0.00057 -0.00281 0.04842 -0.00452 A13 -0.00051 0.00026 0.00000 0.00100 0.00070 A14 -0.00103 0.00030 0.00003 0.00443 0.00155 D1 0.00202 0.00028 0.00217 -0.02154 0.00049 D2 0.00112 -0.00062 -0.00159 0.02241 -0.00047 D3 -0.01477 -0.00110 0.00098 0.01271 0.00016 D4 0.02589 0.00214 0.00028 -0.03743 -0.00453 D5 0.00173 0.00311 -0.00042 -0.00044 0.00069 D6 0.00024 0.00043 -0.02865 0.01536 -0.02723 D7 -0.05308 -0.00076 0.02796 0.05989 0.02964 D8 0.00063 0.00003 0.00723 -0.02179 -0.00405 D9 0.00910 0.00026 -0.01215 -0.00755 -0.01463 D10 -0.00113 0.00008 0.00010 0.00039 0.00069 D11 0.00062 0.00061 -0.00033 0.06960 -0.00064 D12 0.00184 0.00006 0.00046 0.00187 -0.00153 D13 -0.00212 0.00044 0.00023 0.01164 -0.00175 B11 B12 B13 B14 B15 B11 0.31868 B12 0.00456 0.40050 B13 0.01891 0.00730 0.72594 B14 -0.00048 0.00124 0.00584 0.40588 B15 -0.00001 -0.00015 0.00528 0.00330 0.38717 A1 0.00006 0.00024 -0.00060 -0.00008 0.00003 A2 -0.00016 -0.00016 -0.00114 -0.00007 -0.00006 A3 -0.00249 -0.00040 -0.00153 -0.00018 -0.00032 A4 0.00055 0.00035 -0.00106 -0.00023 -0.00008 A5 -0.01010 -0.00120 0.00608 -0.00065 0.00053 A6 0.00009 -0.00004 -0.00074 -0.00018 0.00007 A7 0.05428 0.00304 0.00705 0.00328 -0.00116 A8 -0.03053 -0.00422 -0.00510 -0.00152 -0.01176 A9 -0.02709 -0.00228 0.00348 0.00031 -0.00148 A10 0.01142 -0.00058 -0.01076 0.00011 -0.00978 A11 0.03545 -0.00397 -0.04252 0.00169 -0.00510 A12 0.06384 -0.02488 0.00709 0.00812 -0.01542 A13 0.00566 -0.00221 0.04004 0.00099 -0.02204 A14 -0.00116 0.00536 0.04132 -0.02249 -0.00080 D1 -0.00166 -0.00054 -0.00042 -0.00019 -0.00047 D2 0.00158 0.00059 0.00107 0.00009 0.00012 D3 0.00129 0.00048 -0.00210 0.00037 0.00020 D4 0.00473 -0.00083 0.00163 -0.00031 0.00053 D5 -0.00056 -0.00007 0.00063 -0.00011 0.00059 D6 0.04741 -0.00208 0.01052 0.00196 0.00045 D7 -0.05541 0.00264 -0.00836 -0.00122 -0.00494 D8 0.03474 0.00388 -0.00164 -0.00080 0.00186 D9 -0.00049 -0.00522 0.01798 0.00289 -0.00744 D10 0.00642 -0.00388 -0.00410 0.00081 -0.00170 D11 0.02461 0.00293 0.01464 0.00059 -0.01482 D12 0.00023 -0.00026 -0.00033 0.00064 -0.00049 D13 0.00851 -0.00051 0.00040 -0.00022 -0.00792 A1 A2 A3 A4 A5 A1 0.26763 A2 0.00097 0.27263 A3 0.00611 0.03795 0.27733 A4 0.11789 0.00107 -0.00083 0.27621 A5 -0.17112 0.19108 -0.07565 0.14479 2.49342 A6 -0.00382 -0.01997 0.00672 0.01821 -0.27144 A7 -0.00045 0.00010 -0.00761 -0.00020 -0.01158 A8 0.00130 0.02549 0.07307 0.01718 0.00849 A9 0.00022 -0.00720 0.00634 -0.00041 -0.01156 A10 0.00105 0.00792 -0.02253 0.02064 -0.08677 A11 0.00013 -0.00088 0.00025 0.00032 -0.00304 A12 0.00107 -0.00100 -0.00246 0.00008 -0.01218 A13 0.00051 -0.00003 -0.00055 -0.00010 -0.00174 A14 -0.00031 -0.00005 -0.00006 -0.00066 0.00044 D1 0.00494 -0.07799 -0.00354 0.00785 -0.02220 D2 0.00129 0.07654 0.00140 0.00083 0.00526 D3 -0.00477 -0.00212 -0.00257 -0.00702 -0.00456 D4 -0.00012 0.09112 -0.02924 -0.00168 0.12284 D5 -0.00645 -0.00039 0.00094 0.00135 0.01675 D6 -0.00008 -0.00208 0.00210 -0.00011 0.00390 D7 -0.00153 -0.01765 0.08958 0.02048 -0.09193 D8 -0.00003 0.00255 0.00000 -0.00019 -0.00050 D9 -0.00317 0.00456 -0.00462 0.00336 0.00136 D10 -0.00045 0.00010 -0.00088 -0.00019 -0.00088 D11 -0.00044 0.00020 -0.00086 0.00492 -0.02248 D12 0.00001 0.00026 -0.00166 0.00105 0.00180 D13 -0.00008 -0.00057 -0.00154 -0.00025 0.00350 A6 A7 A8 A9 A10 A6 0.29716 A7 0.00205 3.56074 A8 -0.00264 -3.60299 4.57456 A9 -0.00136 -0.07032 0.05127 0.26876 A10 -0.00073 -0.10088 0.62622 0.04684 0.91550 A11 0.00018 -0.00913 0.00762 -0.01292 -0.00946 A12 -0.00164 0.04949 0.06105 0.00793 0.07535 A13 0.00003 0.00676 -0.00622 0.00028 0.00057 A14 -0.00029 -0.00338 0.01850 0.00023 0.01177 D1 0.00045 -0.00811 0.06437 0.00405 -0.01512 D2 0.00032 0.00668 -0.05726 -0.00427 0.01466 D3 0.00099 -0.00318 0.06070 0.00085 0.05932 D4 -0.01101 -0.00012 -0.02379 -0.03344 -0.03497 D5 -0.00947 0.00039 -0.01110 0.00069 -0.00462 D6 -0.00184 -0.06605 0.07751 0.09192 -0.10641 D7 -0.00075 0.06536 0.17926 -0.06366 0.31450 D8 0.00053 -0.13219 0.14293 -0.01154 -0.06774 D9 0.00068 0.16122 -0.24803 0.07322 -0.08912 D10 0.00001 -0.00430 0.00873 -0.00526 0.00878 D11 -0.00040 -0.01007 0.24407 -0.00170 0.23789 D12 0.00034 -0.00496 0.00282 0.00253 0.01432 D13 0.00018 -0.00386 0.05395 0.00327 0.05318 A11 A12 A13 A14 D1 A11 0.29588 A12 0.15187 0.40944 A13 0.00344 0.02658 0.27151 A14 -0.01839 -0.01286 0.11956 0.27633 D1 -0.00142 -0.00058 -0.00018 0.00059 0.14980 D2 0.00122 0.00017 0.00033 -0.00002 -0.12121 D3 -0.00010 -0.00098 -0.00011 -0.00014 -0.01004 D4 0.00020 0.00189 0.00017 0.00006 -0.07554 D5 0.00014 -0.00139 0.00041 0.00016 0.01715 D6 -0.00673 0.03546 0.00655 0.00061 -0.00026 D7 0.00580 -0.01853 -0.00775 0.00140 0.07795 D8 0.01627 -0.00075 0.00043 0.00128 0.00148 D9 -0.02381 0.03360 0.00142 0.00039 0.00086 D10 0.01610 0.01795 0.00022 0.00042 -0.00024 D11 -0.01080 0.07190 -0.00161 0.01429 0.00172 D12 0.00435 -0.00183 -0.00526 -0.00128 -0.00072 D13 0.00600 0.01996 0.00229 0.00549 -0.00109 D2 D3 D4 D5 D6 D2 0.12084 D3 0.00010 0.14601 D4 0.05579 -0.13940 0.41774 D5 -0.00033 0.04815 -0.06836 0.09499 D6 0.00021 -0.00009 0.00044 0.00073 0.52252 D7 -0.07748 0.06286 -0.28972 -0.00375 -0.52639 D8 -0.00139 -0.00046 -0.00086 -0.00008 0.16134 D9 -0.00025 0.02043 -0.02372 -0.00107 0.18020 D10 0.00031 -0.00074 0.00146 -0.00079 -0.00151 D11 -0.00151 0.02447 -0.02454 -0.00267 0.00207 D12 0.00114 -0.00019 0.00129 -0.00024 -0.00590 D13 0.00104 -0.00073 0.00125 0.00060 -0.00196 D7 D8 D9 D10 D11 D7 0.95884 D8 -0.15912 0.24092 D9 -0.14363 -0.12485 0.28817 D10 0.00409 0.00229 -0.00212 0.10211 D11 0.11163 0.00576 0.03007 -0.09472 0.27422 D12 0.00443 -0.00213 -0.00018 -0.03174 0.03153 D13 0.02107 -0.00096 0.01678 -0.04168 0.09479 D12 D13 D12 0.09059 D13 -0.01458 0.10478 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 119.58779 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.67611 0.00017 -0.00078 0.00028 -0.00050 4.67561 B2 2.01874 0.00514 0.01007 0.00042 0.01049 2.02923 B3 2.04441 0.00125 0.00263 0.00012 0.00275 2.04716 B4 2.04870 -0.00043 -0.00094 -0.00002 -0.00096 2.04773 B5 2.03753 -0.00638 -0.01278 -0.00053 -0.01331 2.02423 B6 2.49073 -0.00063 -0.00032 -0.00005 -0.00037 2.49036 B7 2.02420 0.00403 0.00797 0.00033 0.00830 2.03251 B8 4.14699 -0.00198 -0.00339 -0.00063 -0.00402 4.14297 B9 3.00364 0.00011 0.00061 -0.00062 -0.00001 3.00363 B10 2.04261 0.00204 0.00427 0.00019 0.00446 2.04706 B11 2.83966 0.00018 -0.00047 0.00010 -0.00038 2.83929 B12 2.02355 0.00428 0.00856 0.00036 0.00892 2.03247 B13 2.49064 -0.00014 -0.00024 -0.00005 -0.00029 2.49035 B14 2.02129 0.00397 0.00775 0.00032 0.00807 2.02936 B15 2.03681 -0.00606 -0.01211 -0.00050 -0.01261 2.02419 A1 2.65706 -0.00016 -0.00067 -0.00002 -0.00069 2.65637 A2 1.57115 -0.00026 -0.00027 -0.00023 -0.00049 1.57066 A3 2.37875 -0.00006 0.00049 -0.00042 0.00007 2.37882 A4 1.59762 0.00021 0.00067 0.00001 0.00068 1.59830 A5 0.53777 -0.00091 0.00001 -0.00009 -0.00007 0.53770 A6 2.09201 0.00015 0.00039 0.00002 0.00042 2.09242 A7 2.38874 -0.00128 -0.00100 0.00021 -0.00079 2.38795 A8 1.90074 0.00365 0.00013 0.00020 0.00032 1.90106 A9 1.89107 -0.00018 -0.00050 0.00008 -0.00042 1.89065 A10 1.90094 0.00269 -0.00007 0.00019 0.00012 1.90106 A11 2.03934 -0.00033 -0.00067 -0.00007 -0.00073 2.03860 A12 2.13749 0.00120 0.00024 0.00020 0.00043 2.13792 A13 2.13251 -0.00021 -0.00059 -0.00006 -0.00065 2.13186 A14 2.12822 0.00013 0.00035 0.00002 0.00037 2.12859 D1 2.80571 -0.00060 -0.00057 -0.00103 -0.00160 2.80411 D2 0.76533 -0.00002 -0.00081 -0.00045 -0.00126 0.76407 D3 -0.48824 -0.00007 0.00057 -0.00042 0.00014 -0.48809 D4 2.49610 0.00062 0.00004 0.00059 0.00063 2.49673 D5 2.95475 0.00034 -0.00032 0.00098 0.00067 2.95542 D6 1.35769 0.00058 -0.00066 0.00104 0.00038 1.35807 D7 1.38054 0.00149 -0.00058 0.00085 0.00028 1.38081 D8 1.12611 -0.00016 0.00036 -0.00029 0.00007 1.12618 D9 -0.98444 -0.00005 0.00120 -0.00029 0.00091 -0.98353 D10 -1.57931 -0.00027 -0.00054 -0.00012 -0.00066 -1.57997 D11 1.38075 0.00159 -0.00075 0.00084 0.00010 1.38085 D12 -2.97321 -0.00071 -0.00010 -0.00087 -0.00097 -2.97418 D13 0.18550 -0.00045 0.00070 -0.00120 -0.00051 0.18499 Item Value Threshold Pt 37 Converged? Maximum Force 0.006376 0.000450 NO RMS Force 0.002160 0.000300 NO Maximum Displacement 0.013308 0.001800 NO RMS Displacement 0.004129 0.001200 NO Predicted change in energy=-1.415096D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.474226( 1) 3 3 H 2 1.073825( 2) 1 152.199( 16) 4 4 H 1 1.083309( 3) 2 89.992( 17) 3 160.664( 30) 0 5 5 H 1 1.083614( 4) 2 136.296( 18) 3 43.778( 31) 0 6 6 H 2 1.071174( 5) 1 91.576( 19) 4 -27.966( 32) 0 7 7 C 2 1.317841( 6) 1 30.808( 20) 4 143.052( 33) 0 8 8 H 7 1.075556( 7) 2 119.887( 21) 1 169.333( 34) 0 9 9 H 1 2.192363( 8) 7 136.819( 22) 2 77.812( 35) 0 10 10 C 1 1.589452( 9) 7 108.923( 23) 2 79.115( 36) 0 11 11 H 10 1.083260( 10) 1 108.326( 24) 7 64.526( 37) 0 12 12 C 10 1.502486( 11) 1 108.923( 25) 7 -56.352( 38) 0 13 13 H 12 1.075536( 12) 10 116.803( 26) 1 -90.525( 39) 0 14 14 C 12 1.317837( 13) 10 122.494( 27) 1 79.117( 40) 0 15 15 H 14 1.073894( 14) 12 122.147( 28) 10 -170.408( 41) 0 16 16 H 14 1.071157( 15) 12 121.959( 29) 10 10.599( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.474226 3 1 0 0.500839 0.000000 3.424100 4 1 0 -1.022201 -0.358696 0.000153 5 1 0 0.540581 -0.518003 -0.783368 6 1 0 -1.058647 0.160663 2.503687 7 6 0 0.643315 -0.204214 1.342348 8 1 0 1.707360 -0.360888 1.351386 9 1 0 -0.510535 1.700590 -1.286002 10 6 0 -0.015748 1.554106 -0.332964 11 1 0 1.008912 1.892505 -0.427882 12 6 0 -0.723790 2.282452 0.774130 13 1 0 -1.785165 2.417608 0.664616 14 6 0 -0.140608 2.565927 1.921402 15 1 0 -0.688685 2.949017 2.761701 16 1 0 0.913396 2.442801 2.067327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.474226 0.000000 3 H 3.460534 1.073825 0.000000 4 H 1.083309 2.700851 3.764535 0.000000 5 H 1.083614 3.342525 4.239421 1.755440 0.000000 6 H 2.723049 1.071174 1.817957 2.557097 3.717909 7 C 1.502483 1.317841 2.096590 2.144597 2.151206 8 H 2.207161 2.075111 2.425298 3.045708 2.437874 9 H 2.192363 4.158362 5.108811 2.481261 2.505921 10 C 1.589452 3.208708 4.098492 2.186944 2.192259 11 H 2.186906 3.608561 4.321744 3.062113 2.481179 12 C 2.516492 2.936628 3.705623 2.768348 3.444848 13 H 3.077881 3.508038 4.322660 2.954909 4.015415 14 C 3.208666 2.628567 3.041962 3.608577 4.158175 15 H 4.098534 3.041978 3.248144 4.321845 5.108701 16 H 3.327974 2.639533 2.824591 3.983482 4.126961 6 7 8 9 10 6 H 0.000000 7 C 2.092491 0.000000 8 H 3.041481 1.075556 0.000000 9 H 4.127172 3.444978 4.015541 0.000000 10 C 3.328049 2.516490 3.077879 1.083768 0.000000 11 H 3.983487 2.768322 2.954895 1.755540 1.083260 12 C 2.757804 2.894020 3.637438 2.151322 1.502486 13 H 3.000635 3.637414 4.515464 2.437972 2.207178 14 C 2.639535 2.936583 3.508012 3.342619 2.474174 15 H 2.824599 3.705624 4.322671 4.239600 3.460573 16 H 3.047543 2.757758 3.000604 3.717966 2.722955 11 12 13 14 15 11 H 0.000000 12 C 2.144562 0.000000 13 H 3.045677 1.075536 0.000000 14 C 2.700746 1.317837 2.075109 0.000000 15 H 3.764504 2.096659 2.425372 1.073894 0.000000 16 H 2.556955 2.092474 3.041457 1.071157 1.817985 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.1987 C2-C1-H4= 89.9919 C2-C1-H5=136.2962 H4-C1-H5=108.2129 C1-C2-H6= 91.576 H3-C2-H6=115.8886 C1-C2-C7= 30.808 H3-C2-C7=122.1452 H6-C2-C7=121.9591 C2-C7-H8=119.8869 C2-C1-H9=125.9149 H4-C1-H9= 92.1312 H5-C1-H9= 93.6076 C2-C1-C10=102.0921 H4-C1-C10=108.3263 H5-C1-C10=108.7177 H9-C1-C10= 27.9172 C1-C10-H11=108.3262 C1-C10-C12=108.9228 H11-C10-C12=111.0317 C10-C12-H13=116.8035 C10-C12-C14=122.4938 H13-C12-C14=119.8887 C12-C14-H15=122.1466 C12-C14-H16=121.9593 H15-C14-H16=115.887 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765173 1.223392 0.214307 2 6 0 -1.279958 -1.195211 0.298894 3 1 0 -1.617378 -2.110790 -0.149393 4 1 0 -0.816156 1.271894 1.295328 5 1 0 -1.238669 2.111512 -0.187270 6 1 0 -0.839994 -1.284980 1.271411 7 6 0 -1.415457 -0.029425 -0.300512 8 1 0 -1.861197 0.022016 -1.278003 9 1 0 1.239102 2.111427 0.187286 10 6 0 0.765392 1.223250 -0.214329 11 1 0 0.816378 1.271694 -1.295304 12 6 0 1.415459 -0.029661 0.300542 13 1 0 1.861188 0.021688 1.278022 14 6 0 1.279730 -1.195394 -0.298904 15 1 0 1.617000 -2.111127 0.149348 16 1 0 0.839761 -1.285043 -1.271411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5848756 3.7428030 2.3575099 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8959532736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.671820280 A.U. after 9 cycles Convg = 0.5309D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.56D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000901240 0.002734695 0.000746604 2 6 0.002285219 -0.017031689 0.002886421 3 1 0.000412171 -0.002679129 0.000397185 4 1 -0.000145161 0.000224512 0.000223703 5 1 -0.000254531 0.000098220 0.000043050 6 1 0.000572648 -0.000910140 0.000464872 7 6 0.000856236 -0.002404386 -0.000026260 8 1 0.000211047 -0.000597696 -0.000256225 9 1 0.000302511 -0.000082949 0.000185949 10 6 0.000745617 -0.002179917 0.001757997 11 1 0.000161319 -0.000099774 0.000296014 12 6 -0.000808995 0.002169863 -0.001052091 13 1 -0.000203572 0.000439852 -0.000491088 14 6 -0.002280585 0.016722921 -0.004404695 15 1 -0.000379619 0.002582665 -0.000795396 16 1 -0.000573066 0.001012952 0.000023960 ------------------------------------------------------------------- Cartesian Forces: Max 0.017031689 RMS 0.003700224 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.011852( 1) 3 H 2 0.000544( 2) 1 -0.000364( 16) 4 H 1 0.000063( 3) 2 -0.000458( 17) 3 -0.002684( 30) 0 5 H 1 -0.000205( 4) 2 0.000312( 18) 3 0.000149( 31) 0 6 H 2 -0.000690( 5) 1 0.000980( 19) 4 0.001647( 32) 0 7 C 2 -0.014515( 6) 1 -0.021739( 20) 4 0.001570( 33) 0 8 H 7 0.000294( 7) 2 0.000631( 21) 1 0.000940( 34) 0 9 H 1 -0.000244( 8) 7 -0.000782( 22) 2 0.000552( 35) 0 10 C 1 0.021200( 9) 7 0.099163( 23) 2 0.038034( 36) 0 11 H 10 0.000095( 10) 1 -0.000412( 24) 7 -0.000528( 37) 0 12 C 10 0.008164( 11) 1 0.098178( 25) 7 -0.019759( 38) 0 13 H 12 0.000306( 12) 10 -0.000434( 26) 1 -0.001053( 39) 0 14 C 12 -0.001566( 13) 10 0.027586( 27) 1 0.040375( 40) 0 15 H 14 0.000493( 14) 12 -0.001359( 28) 10 -0.004466( 41) 0 16 H 14 -0.000677( 15) 12 0.000820( 29) 10 0.001470( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.099163292 RMS 0.024439894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 37 Step number 4 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28772 B2 0.00099 0.39590 B3 0.00151 -0.00008 0.37249 B4 0.00685 0.00026 0.00403 0.37226 B5 -0.00192 0.00329 0.00064 -0.00015 0.40275 B6 -0.18073 0.00355 0.00433 -0.00713 0.00869 B7 0.00008 0.00125 -0.00028 0.00117 -0.00015 B8 0.00075 0.00009 0.00042 0.00061 0.00010 B9 0.03257 0.00050 0.00550 0.00470 -0.00345 B10 -0.00014 0.00003 -0.00089 0.00083 -0.00003 B11 -0.00696 0.00007 0.00005 -0.00067 0.00092 B12 -0.00010 -0.00006 0.00040 0.00007 0.00008 B13 0.00472 -0.00021 0.00040 -0.00011 0.00167 B14 0.00012 0.00016 0.00003 0.00002 0.00028 B15 0.00097 0.00028 -0.00003 -0.00002 -0.00013 A1 0.00947 0.00058 0.00102 0.00111 -0.02127 A2 0.01015 -0.00090 -0.00350 -0.01655 0.00221 A3 0.08045 0.00221 -0.00751 0.00073 -0.00015 A4 0.00072 -0.02274 0.00135 -0.00060 -0.00143 A5 0.42935 -0.03489 0.02866 -0.00812 0.03588 A6 -0.00650 -0.00182 -0.00399 0.00117 0.00531 A7 -0.00677 -0.00026 0.00312 0.00260 -0.00055 A8 0.07591 0.00124 -0.01157 -0.01199 -0.00816 A9 -0.00250 0.00014 0.00384 -0.00067 -0.00023 A10 0.03444 0.00189 -0.00332 0.00533 -0.01279 A11 0.00029 0.00016 0.00105 -0.00014 0.00005 A12 -0.00184 0.00064 -0.00019 0.00029 0.00108 A13 0.00011 -0.00012 0.00006 0.00002 -0.00011 A14 0.00034 -0.00027 -0.00023 0.00005 -0.00010 D1 -0.00211 0.00055 0.01332 0.00405 -0.00252 D2 0.00255 -0.00014 -0.01409 -0.00419 0.00040 D3 0.01203 0.00187 -0.00221 -0.00047 -0.00913 D4 -0.00742 -0.00253 -0.00679 0.01050 0.01266 D5 -0.00275 -0.00052 -0.00006 0.00045 0.00086 D6 -0.00025 -0.00006 -0.00068 -0.00012 -0.00015 D7 0.05252 0.00191 0.01294 -0.01383 -0.01712 D8 -0.00144 -0.00003 0.00065 0.00014 -0.00011 D9 0.00102 0.00068 -0.00160 0.00064 -0.00578 D10 0.00065 0.00014 -0.00055 0.00023 -0.00060 D11 0.00051 0.00064 -0.00110 -0.00042 -0.00338 D12 -0.00041 -0.00018 0.00002 0.00034 -0.00063 D13 0.00084 0.00030 0.00012 0.00016 0.00018 B6 B7 B8 B9 B10 B6 0.84863 B7 0.01253 0.38938 B8 -0.00003 0.00036 0.22369 B9 -0.03353 0.00026 -0.10852 0.33969 B10 0.00073 0.00040 -0.00042 0.00884 0.37260 B11 0.00984 -0.00022 -0.00567 0.04308 0.00503 B12 -0.00010 -0.00006 0.00088 0.00028 -0.00028 B13 -0.00458 -0.00004 -0.00036 -0.00567 0.00143 B14 -0.00037 -0.00006 -0.00036 0.00128 -0.00008 B15 0.00090 0.00008 0.00007 -0.00350 0.00064 A1 0.02788 -0.00211 0.00003 -0.00039 0.00006 A2 0.02600 0.00452 0.00035 -0.00894 -0.00018 A3 -0.09319 -0.00111 0.00182 -0.02886 0.00006 A4 0.03980 0.00530 0.00014 0.00595 -0.00021 A5 -0.14364 0.05002 0.00009 0.01666 0.00156 A6 0.01373 0.00460 -0.00037 -0.00001 -0.00092 A7 0.00134 -0.00111 0.63897 -0.19948 0.02433 A8 -0.07355 0.00237 -0.62215 0.36383 -0.02992 A9 0.00101 0.00090 0.00354 0.03100 -0.00343 A10 -0.03545 -0.00027 0.00623 0.21032 -0.00901 A11 0.00008 0.00002 0.00054 -0.00106 0.00391 A12 0.00350 0.00058 -0.00284 0.04824 -0.00450 A13 -0.00051 0.00025 -0.00001 0.00101 0.00070 A14 -0.00101 0.00030 0.00003 0.00435 0.00156 D1 0.00205 0.00028 0.00218 -0.02154 0.00049 D2 0.00107 -0.00062 -0.00160 0.02241 -0.00047 D3 -0.01468 -0.00111 0.00098 0.01247 0.00016 D4 0.02581 0.00215 0.00029 -0.03714 -0.00454 D5 0.00173 0.00312 -0.00042 -0.00042 0.00069 D6 0.00023 0.00044 -0.02911 0.01575 -0.02751 D7 -0.05276 -0.00078 0.02841 0.05887 0.02992 D8 0.00063 0.00003 0.00739 -0.02190 -0.00414 D9 0.00933 0.00024 -0.01233 -0.00753 -0.01469 D10 -0.00111 0.00008 0.00009 0.00037 0.00069 D11 0.00069 0.00060 -0.00032 0.06904 -0.00067 D12 0.00183 0.00006 0.00047 0.00187 -0.00153 D13 -0.00208 0.00043 0.00024 0.01144 -0.00176 B11 B12 B13 B14 B15 B11 0.31897 B12 0.00463 0.38942 B13 0.01886 0.00739 0.72657 B14 -0.00049 0.00125 0.00597 0.39574 B15 -0.00002 -0.00015 0.00512 0.00329 0.40279 A1 0.00006 0.00024 -0.00059 -0.00008 0.00002 A2 -0.00016 -0.00016 -0.00114 -0.00007 -0.00006 A3 -0.00249 -0.00040 -0.00153 -0.00018 -0.00031 A4 0.00054 0.00034 -0.00105 -0.00024 -0.00008 A5 -0.01011 -0.00121 0.00610 -0.00063 0.00053 A6 0.00010 -0.00004 -0.00074 -0.00018 0.00007 A7 0.05433 0.00306 0.00699 0.00330 -0.00117 A8 -0.03065 -0.00423 -0.00516 -0.00157 -0.01173 A9 -0.02704 -0.00229 0.00345 0.00031 -0.00147 A10 0.01150 -0.00060 -0.01080 0.00010 -0.00977 A11 0.03529 -0.00390 -0.04244 0.00169 -0.00506 A12 0.06391 -0.02496 0.00700 0.00811 -0.01539 A13 0.00566 -0.00221 0.03998 0.00073 -0.02174 A14 -0.00115 0.00538 0.04153 -0.02282 -0.00056 D1 -0.00166 -0.00054 -0.00043 -0.00020 -0.00046 D2 0.00158 0.00060 0.00107 0.00009 0.00011 D3 0.00131 0.00048 -0.00204 0.00038 0.00022 D4 0.00471 -0.00082 0.00158 -0.00031 0.00050 D5 -0.00056 -0.00007 0.00062 -0.00011 0.00058 D6 0.04770 -0.00206 0.01053 0.00198 0.00043 D7 -0.05567 0.00262 -0.00833 -0.00125 -0.00485 D8 0.03473 0.00391 -0.00161 -0.00081 0.00183 D9 -0.00048 -0.00525 0.01798 0.00292 -0.00734 D10 0.00640 -0.00388 -0.00407 0.00081 -0.00170 D11 0.02441 0.00292 0.01457 0.00057 -0.01470 D12 0.00024 -0.00027 -0.00030 0.00064 -0.00048 D13 0.00844 -0.00051 0.00034 -0.00024 -0.00783 A1 A2 A3 A4 A5 A1 0.26781 A2 0.00095 0.27271 A3 0.00609 0.03783 0.27734 A4 0.11798 0.00110 -0.00086 0.27634 A5 -0.17119 0.19103 -0.07544 0.14518 2.49315 A6 -0.00369 -0.01995 0.00667 0.01816 -0.27124 A7 -0.00045 0.00009 -0.00764 -0.00020 -0.01149 A8 0.00128 0.02549 0.07321 0.01698 0.00864 A9 0.00022 -0.00721 0.00634 -0.00041 -0.01160 A10 0.00105 0.00791 -0.02255 0.02029 -0.08634 A11 0.00013 -0.00088 0.00025 0.00031 -0.00303 A12 0.00106 -0.00099 -0.00245 0.00006 -0.01221 A13 0.00049 -0.00003 -0.00055 -0.00010 -0.00172 A14 -0.00031 -0.00004 -0.00006 -0.00065 0.00043 D1 0.00490 -0.07795 -0.00359 0.00777 -0.02207 D2 0.00128 0.07650 0.00144 0.00084 0.00527 D3 -0.00471 -0.00211 -0.00257 -0.00709 -0.00433 D4 -0.00014 0.09110 -0.02915 -0.00149 0.12244 D5 -0.00640 -0.00041 0.00094 0.00135 0.01654 D6 -0.00008 -0.00208 0.00209 -0.00011 0.00388 D7 -0.00149 -0.01769 0.08963 0.02014 -0.09133 D8 -0.00003 0.00255 0.00001 -0.00019 -0.00051 D9 -0.00312 0.00456 -0.00460 0.00329 0.00166 D10 -0.00044 0.00010 -0.00088 -0.00019 -0.00084 D11 -0.00042 0.00020 -0.00086 0.00483 -0.02224 D12 0.00001 0.00026 -0.00166 0.00104 0.00178 D13 -0.00009 -0.00057 -0.00154 -0.00024 0.00355 A6 A7 A8 A9 A10 A6 0.29701 A7 0.00205 3.61557 A8 -0.00263 -3.65793 4.62707 A9 -0.00136 -0.07024 0.05120 0.26872 A10 -0.00072 -0.10104 0.62390 0.04675 0.91318 A11 0.00018 -0.00924 0.00773 -0.01291 -0.00943 A12 -0.00163 0.04940 0.06048 0.00785 0.07517 A13 0.00003 0.00675 -0.00620 0.00029 0.00056 A14 -0.00029 -0.00343 0.01832 0.00019 0.01167 D1 0.00047 -0.00812 0.06439 0.00404 -0.01509 D2 0.00031 0.00669 -0.05724 -0.00425 0.01464 D3 0.00098 -0.00319 0.05990 0.00086 0.05838 D4 -0.01104 -0.00011 -0.02306 -0.03343 -0.03405 D5 -0.00939 0.00040 -0.01100 0.00068 -0.00452 D6 -0.00184 -0.06782 0.07895 0.09224 -0.10683 D7 -0.00075 0.06715 0.17578 -0.06398 0.31274 D8 0.00053 -0.13194 0.14267 -0.01152 -0.06772 D9 0.00065 0.16123 -0.24858 0.07324 -0.08976 D10 0.00001 -0.00433 0.00865 -0.00527 0.00868 D11 -0.00041 -0.01003 0.24191 -0.00165 0.23600 D12 0.00034 -0.00496 0.00283 0.00252 0.01437 D13 0.00017 -0.00386 0.05312 0.00327 0.05250 A11 A12 A13 A14 D1 A11 0.29573 A12 0.15176 0.40914 A13 0.00334 0.02643 0.27165 A14 -0.01836 -0.01297 0.11964 0.27652 D1 -0.00142 -0.00058 -0.00018 0.00059 0.14984 D2 0.00122 0.00018 0.00032 -0.00002 -0.12115 D3 -0.00009 -0.00098 -0.00012 -0.00015 -0.01006 D4 0.00019 0.00188 0.00017 0.00007 -0.07557 D5 0.00014 -0.00136 0.00040 0.00016 0.01717 D6 -0.00673 0.03557 0.00655 0.00059 -0.00026 D7 0.00582 -0.01883 -0.00772 0.00135 0.07790 D8 0.01626 -0.00067 0.00042 0.00130 0.00148 D9 -0.02376 0.03310 0.00146 0.00031 0.00088 D10 0.01606 0.01786 0.00019 0.00043 -0.00024 D11 -0.01072 0.07110 -0.00156 0.01411 0.00172 D12 0.00434 -0.00179 -0.00526 -0.00131 -0.00073 D13 0.00598 0.01963 0.00233 0.00535 -0.00109 D2 D3 D4 D5 D6 D2 0.12077 D3 0.00010 0.14574 D4 0.05574 -0.13911 0.41742 D5 -0.00033 0.04816 -0.06840 0.09489 D6 0.00021 -0.00009 0.00043 0.00074 0.51696 D7 -0.07741 0.06194 -0.28876 -0.00368 -0.52085 D8 -0.00139 -0.00046 -0.00087 -0.00008 0.16188 D9 -0.00028 0.02032 -0.02364 -0.00109 0.18064 D10 0.00031 -0.00073 0.00144 -0.00078 -0.00152 D11 -0.00151 0.02424 -0.02431 -0.00264 0.00207 D12 0.00114 -0.00019 0.00128 -0.00024 -0.00592 D13 0.00104 -0.00068 0.00119 0.00060 -0.00197 D7 D8 D9 D10 D11 D7 0.95120 D8 -0.15965 0.24118 D9 -0.14436 -0.12504 0.28878 D10 0.00407 0.00230 -0.00211 0.10204 D11 0.11061 0.00572 0.02973 -0.09473 0.27221 D12 0.00445 -0.00212 -0.00020 -0.03178 0.03158 D13 0.02089 -0.00094 0.01666 -0.04171 0.09403 D12 D13 D12 0.09067 D13 -0.01464 0.10451 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 114.14970 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.67561 0.00000 -0.00038 0.00025 -0.00014 4.67547 B2 2.02923 0.00006 0.00087 -0.00127 -0.00041 2.02883 B3 2.04716 0.00001 0.00022 -0.00033 -0.00011 2.04705 B4 2.04773 0.00000 -0.00010 0.00012 0.00003 2.04776 B5 2.02423 -0.00006 -0.00110 0.00159 0.00048 2.02471 B6 2.49036 -0.00001 0.00002 0.00002 0.00004 2.49040 B7 2.03251 0.00005 0.00068 -0.00100 -0.00032 2.03218 B8 4.14297 -0.00002 0.00022 0.00019 0.00041 4.14337 B9 3.00363 -0.00001 0.00074 -0.00039 0.00035 3.00398 B10 2.04706 0.00002 0.00036 -0.00053 -0.00017 2.04689 B11 2.83929 0.00000 -0.00016 0.00011 -0.00005 2.83924 B12 2.03247 0.00005 0.00073 -0.00108 -0.00035 2.03212 B13 2.49035 -0.00001 0.00002 0.00001 0.00003 2.49039 B14 2.02936 0.00004 0.00067 -0.00098 -0.00031 2.02905 B15 2.02419 -0.00006 -0.00105 0.00150 0.00046 2.02465 A1 2.65637 0.00000 -0.00007 0.00009 0.00002 2.65639 A2 1.57066 0.00000 0.00019 -0.00007 0.00013 1.57078 A3 2.37882 0.00000 0.00048 -0.00027 0.00021 2.37903 A4 1.59830 0.00000 0.00008 -0.00009 -0.00002 1.59829 A5 0.53770 0.00000 0.00009 -0.00004 0.00005 0.53775 A6 2.09242 0.00000 0.00003 -0.00005 -0.00002 2.09240 A7 2.38795 -0.00002 -0.00034 0.00024 -0.00010 2.38785 A8 1.90106 0.00000 -0.00018 0.00008 -0.00011 1.90095 A9 1.89065 0.00000 -0.00015 0.00011 -0.00004 1.89061 A10 1.90106 -0.00001 -0.00020 0.00010 -0.00010 1.90096 A11 2.03860 0.00000 -0.00001 0.00006 0.00005 2.03865 A12 2.13792 0.00001 -0.00017 0.00006 -0.00011 2.13781 A13 2.13186 0.00000 -0.00002 0.00006 0.00004 2.13190 A14 2.12859 0.00000 0.00003 -0.00005 -0.00001 2.12858 D1 2.80411 0.00000 0.00095 -0.00040 0.00056 2.80467 D2 0.76407 0.00000 0.00033 -0.00009 0.00024 0.76432 D3 -0.48809 0.00000 0.00052 -0.00029 0.00023 -0.48786 D4 2.49673 0.00000 -0.00057 0.00027 -0.00030 2.49643 D5 2.95542 0.00000 -0.00102 0.00051 -0.00051 2.95491 D6 1.35807 0.00000 -0.00110 0.00058 -0.00052 1.35755 D7 1.38081 -0.00001 -0.00091 0.00048 -0.00043 1.38039 D8 1.12618 0.00000 0.00032 -0.00018 0.00014 1.12632 D9 -0.98353 0.00002 0.00042 -0.00030 0.00012 -0.98341 D10 -1.57997 0.00000 0.00006 0.00002 0.00008 -1.57989 D11 1.38085 -0.00001 -0.00092 0.00050 -0.00042 1.38042 D12 -2.97418 0.00000 0.00084 -0.00039 0.00045 -2.97373 D13 0.18499 0.00000 0.00130 -0.00067 0.00063 0.18562 Item Value Threshold Pt 37 Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000628 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in energy=-2.896059D-07 Optimization completed. -- Optimized point # 37 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4742 -DE/DX = 0.0119 ! ! B2 1.0736 -DE/DX = 0.0005 ! ! B3 1.0833 -DE/DX = 0.0001 ! ! B4 1.0836 -DE/DX = -0.0002 ! ! B5 1.0714 -DE/DX = -0.0007 ! ! B6 1.3179 -DE/DX = -0.0145 ! ! B7 1.0754 -DE/DX = 0.0003 ! ! B8 2.1926 -DE/DX = -0.0002 ! ! B9 1.5896 -DE/DX = 0.0212 ! ! B10 1.0832 -DE/DX = 0.0001 ! ! B11 1.5025 -DE/DX = 0.0082 ! ! B12 1.0754 -DE/DX = 0.0003 ! ! B13 1.3179 -DE/DX = -0.0016 ! ! B14 1.0737 -DE/DX = 0.0005 ! ! B15 1.0714 -DE/DX = -0.0007 ! ! A1 152.1997 -DE/DX = -0.0004 ! ! A2 89.9991 -DE/DX = -0.0005 ! ! A3 136.3085 -DE/DX = 0.0003 ! ! A4 91.5751 -DE/DX = 0.001 ! ! A5 30.8107 -DE/DX = -0.0217 ! ! A6 119.8858 -DE/DX = 0.0006 ! ! A7 136.8138 -DE/DX = -0.0008 ! ! A8 108.9166 -DE/DX = 0.0992 ! ! A9 108.3241 -DE/DX = -0.0004 ! ! A10 108.9169 -DE/DX = 0.0982 ! ! A11 116.8062 -DE/DX = -0.0004 ! ! A12 122.4874 -DE/DX = 0.0276 ! ! A13 122.1489 -DE/DX = -0.0014 ! ! A14 121.9586 -DE/DX = 0.0008 ! ! D1 160.6956 -DE/DX = -0.0027 ! ! D2 43.7921 -DE/DX = 0.0001 ! ! D3 -27.9525 -DE/DX = 0.0016 ! ! D4 143.035 -DE/DX = 0.0016 ! ! D5 169.3038 -DE/DX = 0.0009 ! ! D6 77.782 -DE/DX = 0.0006 ! ! D7 79.0903 -DE/DX = 0.038 ! ! D8 64.5334 -DE/DX = -0.0005 ! ! D9 -56.3454 -DE/DX = -0.0198 ! ! D10 -90.5209 -DE/DX = -0.0011 ! ! D11 79.0925 -DE/DX = 0.0404 ! ! D12 -170.3824 -DE/DX = -0.0045 ! ! D13 10.6353 -DE/DX = 0.0015 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.48399 NET REACTION COORDINATE UP TO THIS POINT = 3.69487 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 4 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.475193( 1) 3 3 H 2 1.074882( 2) 1 152.198( 16) 4 4 H 1 1.083601( 3) 2 89.911( 17) 3 160.303( 30) 0 5 5 H 1 1.083573( 4) 2 136.142( 18) 3 43.631( 31) 0 6 6 H 2 1.069867( 5) 1 91.577( 19) 4 -28.129( 32) 0 7 7 C 2 1.317655( 6) 1 30.776( 20) 4 143.259( 33) 0 8 8 H 7 1.076399( 7) 2 119.893( 21) 1 169.686( 34) 0 9 9 H 1 2.190301( 8) 7 136.901( 22) 2 78.180( 35) 0 10 10 C 1 1.587210( 9) 7 108.994( 23) 2 79.418( 36) 0 11 11 H 10 1.083723( 10) 1 108.358( 24) 7 64.425( 37) 0 12 12 C 10 1.502843( 11) 1 108.992( 25) 7 -56.454( 38) 0 13 13 H 12 1.076439( 12) 10 116.781( 26) 1 -90.569( 39) 0 14 14 C 12 1.317657( 13) 10 122.566( 27) 1 79.418( 40) 0 15 15 H 14 1.074705( 14) 12 122.129( 28) 10 -170.712( 41) 0 16 16 H 14 1.069919( 15) 12 121.962( 29) 10 10.161( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.475193 3 1 0 0.501351 0.000000 3.425991 4 1 0 -1.020194 -0.365231 0.001680 5 1 0 0.543417 -0.518042 -0.781319 6 1 0 -1.057902 0.156811 2.504638 7 6 0 0.644619 -0.197614 1.343102 8 1 0 1.710208 -0.349525 1.351974 9 1 0 -0.518613 1.691082 -1.291782 10 6 0 -0.024681 1.550599 -0.338041 11 1 0 0.998278 1.895617 -0.432769 12 6 0 -0.738793 2.280266 0.764759 13 1 0 -1.801473 2.409581 0.652025 14 6 0 -0.158834 2.578017 1.909841 15 1 0 -0.710816 2.966729 2.746029 16 1 0 0.894051 2.460051 2.058985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.475193 0.000000 3 H 3.462480 1.074882 0.000000 4 H 1.083601 2.700455 3.764891 0.000000 5 H 1.083573 3.341937 4.239292 1.755369 0.000000 6 H 2.723409 1.069867 1.817898 2.557098 3.717145 7 C 1.502833 1.317655 2.097142 2.144554 2.150833 8 H 2.207898 2.075716 2.425912 3.046085 2.437363 9 H 2.190301 4.161588 5.114438 2.480534 2.503739 10 C 1.587210 3.212358 4.104753 2.185602 2.190549 11 H 2.185683 3.611947 4.327855 3.061765 2.480753 12 C 2.516006 2.944658 3.717490 2.767694 3.444554 13 H 3.078397 3.517858 4.336354 2.955153 4.015466 14 C 3.212303 2.644054 3.062797 3.611887 4.161860 15 H 4.104560 3.062694 3.276153 4.327716 5.114579 16 H 3.330255 2.650360 2.841614 3.984853 4.130292 6 7 8 9 10 6 H 0.000000 7 C 2.091258 0.000000 8 H 3.040961 1.076399 0.000000 9 H 4.130088 3.444255 4.015117 0.000000 10 C 3.330317 2.516038 3.078386 1.083202 0.000000 11 H 3.984932 2.767744 2.955133 1.755191 1.083723 12 C 2.763706 2.896238 3.641185 2.150576 1.502843 13 H 3.009991 3.641211 4.520453 2.437286 2.207957 14 C 2.650348 2.944631 3.517816 3.341629 2.475188 15 H 2.841545 3.717321 4.336160 4.238884 3.462325 16 H 3.051826 2.763672 3.009932 3.716796 2.723399 11 12 13 14 15 11 H 0.000000 12 C 2.144631 0.000000 13 H 3.046235 1.076439 0.000000 14 C 2.700444 1.317657 2.075749 0.000000 15 H 3.764709 2.097009 2.425860 1.074705 0.000000 16 H 2.557007 2.091297 3.041041 1.069919 1.817787 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.1976 C2-C1-H4= 89.9112 C2-C1-H5=136.1419 H4-C1-H5=108.188 C1-C2-H6= 91.5771 H3-C2-H6=115.9039 C1-C2-C7= 30.7764 H3-C2-C7=122.1276 H6-C2-C7=121.9632 C2-C7-H8=119.8934 C2-C1-H9=126.141 H4-C1-H9= 92.1906 H5-C1-H9= 93.5893 C2-C1-C10=102.2969 H4-C1-C10=108.3589 H5-C1-C10=108.7408 H9-C1-C10= 27.9253 C1-C10-H11=108.3583 C1-C10-C12=108.9916 H11-C10-C12=110.9835 C10-C12-H13=116.7807 C10-C12-C14=122.5659 H13-C12-C14=119.8931 C12-C14-H15=122.129 C12-C14-H16=121.9624 H15-C14-H16=115.9033 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764207 1.222759 -0.213772 2 6 0 1.287826 -1.194913 -0.299002 3 1 0 1.631443 -2.109697 0.148736 4 1 0 0.816176 1.270413 -1.295077 5 1 0 1.237796 2.111106 0.187081 6 1 0 0.846770 -1.286373 -1.269424 7 6 0 1.416326 -0.029236 0.301746 8 1 0 1.863090 0.023969 1.279604 9 1 0 -1.237846 2.110726 -0.186960 10 6 0 -0.764343 1.222718 0.213745 11 1 0 -0.816308 1.270321 1.295174 12 6 0 -1.416333 -0.029353 -0.301778 13 1 0 -1.863111 0.023773 -1.279678 14 6 0 -1.287714 -1.195002 0.299006 15 1 0 -1.631189 -2.109695 -0.148604 16 1 0 -0.846631 -1.286376 1.269481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5873448 3.7249914 2.3513097 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7579869720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.672530403 A.U. after 13 cycles Convg = 0.2030D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.36D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001112514 0.002318962 0.000887447 2 6 0.003720492 -0.016542583 0.003486405 3 1 0.000076117 -0.002575582 -0.000316753 4 1 0.000016203 0.000270489 0.000222809 5 1 -0.000228996 0.000045512 0.000007488 6 1 -0.000447780 -0.000753008 0.000497867 7 6 0.001511467 -0.002650054 -0.000017786 8 1 -0.000391260 -0.000490157 -0.000246528 9 1 0.000111631 -0.000004175 -0.000189695 10 6 0.001221687 -0.001733803 0.002046368 11 1 -0.000110513 -0.000180808 0.000322897 12 6 -0.001488216 0.002388567 -0.001196570 13 1 0.000437759 0.000344329 -0.000405530 14 6 -0.003610688 0.016405326 -0.003993798 15 1 -0.000096515 0.002256232 -0.001259221 16 1 0.000391126 0.000900754 0.000154601 ------------------------------------------------------------------- Cartesian Forces: Max 0.016542583 RMS 0.003677799 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.011548( 1) 3 H 2 -0.000245( 2) 1 -0.000437( 16) 4 H 1 -0.000106( 3) 2 -0.000457( 17) 3 -0.002618( 30) 0 5 H 1 -0.000142( 4) 2 0.000280( 18) 3 0.000177( 31) 0 6 H 2 0.000346( 5) 1 0.000988( 19) 4 0.001638( 32) 0 7 C 2 -0.014054( 6) 1 -0.020901( 20) 4 0.001490( 33) 0 8 H 7 -0.000320( 7) 2 0.000595( 21) 1 0.000910( 34) 0 9 H 1 0.000082( 8) 7 0.000370( 22) 2 0.000519( 35) 0 10 C 1 0.020884( 9) 7 0.095100( 23) 2 0.036685( 36) 0 11 H 10 -0.000190( 10) 1 -0.000397( 24) 7 -0.000534( 37) 0 12 C 10 0.007983( 11) 1 0.095304( 25) 7 -0.019725( 38) 0 13 H 12 -0.000348( 12) 10 -0.000413( 26) 1 -0.001014( 39) 0 14 C 12 -0.001470( 13) 10 0.026752( 27) 1 0.038975( 40) 0 15 H 14 -0.000114( 14) 12 -0.001358( 28) 10 -0.004291( 41) 0 16 H 14 0.000307( 15) 12 0.000828( 29) 10 0.001462( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.095304421 RMS 0.023607163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 38 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28730 B2 0.00099 0.39340 B3 0.00152 -0.00008 0.37182 B4 0.00685 0.00027 0.00404 0.37232 B5 -0.00192 0.00328 0.00064 -0.00015 0.40588 B6 -0.18086 0.00360 0.00431 -0.00713 0.00868 B7 0.00009 0.00126 -0.00028 0.00117 -0.00014 B8 0.00076 0.00009 0.00042 0.00060 0.00010 B9 0.03206 0.00050 0.00555 0.00475 -0.00340 B10 -0.00012 0.00003 -0.00090 0.00083 -0.00003 B11 -0.00666 0.00007 0.00007 -0.00067 0.00089 B12 -0.00010 -0.00006 0.00040 0.00007 0.00007 B13 0.00450 -0.00020 0.00040 -0.00011 0.00166 B14 0.00012 0.00015 0.00003 0.00002 0.00027 B15 0.00093 0.00027 -0.00003 -0.00002 -0.00012 A1 0.00936 0.00056 0.00101 0.00111 -0.02122 A2 0.01009 -0.00090 -0.00353 -0.01649 0.00220 A3 0.08035 0.00221 -0.00742 0.00071 -0.00016 A4 0.00063 -0.02280 0.00136 -0.00060 -0.00128 A5 0.42879 -0.03494 0.02870 -0.00809 0.03592 A6 -0.00650 -0.00182 -0.00399 0.00118 0.00530 A7 -0.00680 -0.00026 0.00311 0.00263 -0.00055 A8 0.07534 0.00130 -0.01160 -0.01203 -0.00810 A9 -0.00242 0.00014 0.00387 -0.00067 -0.00023 A10 0.03374 0.00190 -0.00330 0.00539 -0.01267 A11 0.00028 0.00015 0.00105 -0.00013 0.00005 A12 -0.00163 0.00063 -0.00017 0.00030 0.00104 A13 0.00012 -0.00011 0.00006 0.00002 -0.00011 A14 0.00033 -0.00027 -0.00023 0.00005 -0.00010 D1 -0.00228 0.00051 0.01339 0.00403 -0.00246 D2 0.00281 -0.00013 -0.01416 -0.00417 0.00040 D3 0.01171 0.00184 -0.00221 -0.00048 -0.00886 D4 -0.00712 -0.00247 -0.00693 0.01058 0.01233 D5 -0.00280 -0.00050 -0.00008 0.00046 0.00085 D6 -0.00023 -0.00006 -0.00067 -0.00011 -0.00015 D7 0.05150 0.00191 0.01302 -0.01389 -0.01681 D8 -0.00145 -0.00003 0.00065 0.00014 -0.00010 D9 0.00076 0.00069 -0.00160 0.00064 -0.00560 D10 0.00062 0.00014 -0.00055 0.00024 -0.00058 D11 0.00061 0.00067 -0.00108 -0.00041 -0.00333 D12 -0.00041 -0.00018 0.00002 0.00035 -0.00062 D13 0.00080 0.00030 0.00012 0.00017 0.00019 B6 B7 B8 B9 B10 B6 0.84993 B7 0.01254 0.38742 B8 -0.00004 0.00036 0.22455 B9 -0.03300 0.00027 -0.10889 0.34046 B10 0.00070 0.00040 -0.00042 0.00890 0.37155 B11 0.00941 -0.00022 -0.00566 0.04267 0.00503 B12 -0.00011 -0.00006 0.00088 0.00029 -0.00028 B13 -0.00419 -0.00004 -0.00037 -0.00560 0.00142 B14 -0.00036 -0.00006 -0.00035 0.00128 -0.00008 B15 0.00093 0.00007 0.00007 -0.00345 0.00064 A1 0.02804 -0.00212 0.00003 -0.00041 0.00006 A2 0.02621 0.00452 0.00037 -0.00912 -0.00020 A3 -0.09312 -0.00110 0.00185 -0.02909 0.00006 A4 0.03999 0.00531 0.00013 0.00576 -0.00021 A5 -0.14359 0.05012 0.00010 0.01705 0.00157 A6 0.01373 0.00458 -0.00038 0.00002 -0.00093 A7 0.00137 -0.00111 0.64070 -0.20091 0.02446 A8 -0.07292 0.00240 -0.62375 0.35963 -0.03001 A9 0.00089 0.00090 0.00356 0.03100 -0.00336 A10 -0.03492 -0.00025 0.00633 0.20476 -0.00899 A11 0.00008 0.00002 0.00054 -0.00107 0.00391 A12 0.00313 0.00058 -0.00281 0.04708 -0.00453 A13 -0.00049 0.00025 -0.00001 0.00100 0.00070 A14 -0.00099 0.00030 0.00004 0.00427 0.00155 D1 0.00221 0.00030 0.00219 -0.02158 0.00049 D2 0.00076 -0.00062 -0.00160 0.02246 -0.00047 D3 -0.01406 -0.00107 0.00098 0.01188 0.00016 D4 0.02527 0.00208 0.00027 -0.03652 -0.00457 D5 0.00169 0.00305 -0.00042 -0.00037 0.00069 D6 0.00018 0.00044 -0.02816 0.01552 -0.02745 D7 -0.05192 -0.00078 0.02750 0.05643 0.02990 D8 0.00065 0.00003 0.00743 -0.02196 -0.00418 D9 0.00959 0.00022 -0.01241 -0.00731 -0.01467 D10 -0.00106 0.00008 0.00006 0.00036 0.00068 D11 0.00052 0.00059 -0.00034 0.06656 -0.00066 D12 0.00168 0.00006 0.00048 0.00190 -0.00153 D13 -0.00190 0.00042 0.00023 0.01090 -0.00176 B11 B12 B13 B14 B15 B11 0.31862 B12 0.00464 0.38733 B13 0.01857 0.00741 0.72741 B14 -0.00048 0.00126 0.00602 0.39381 B15 -0.00003 -0.00014 0.00512 0.00328 0.40576 A1 0.00007 0.00023 -0.00053 -0.00007 0.00002 A2 -0.00017 -0.00017 -0.00112 -0.00007 -0.00006 A3 -0.00251 -0.00040 -0.00155 -0.00018 -0.00031 A4 0.00052 0.00034 -0.00100 -0.00023 -0.00008 A5 -0.00990 -0.00122 0.00606 -0.00062 0.00051 A6 0.00011 -0.00004 -0.00073 -0.00018 0.00006 A7 0.05417 0.00307 0.00691 0.00329 -0.00118 A8 -0.03087 -0.00422 -0.00553 -0.00155 -0.01160 A9 -0.02702 -0.00229 0.00340 0.00031 -0.00147 A10 0.01130 -0.00057 -0.01105 0.00016 -0.00971 A11 0.03528 -0.00392 -0.04244 0.00170 -0.00506 A12 0.06363 -0.02499 0.00661 0.00812 -0.01536 A13 0.00562 -0.00221 0.04000 0.00070 -0.02167 A14 -0.00115 0.00539 0.04160 -0.02287 -0.00048 D1 -0.00169 -0.00055 -0.00049 -0.00019 -0.00046 D2 0.00160 0.00060 0.00106 0.00009 0.00011 D3 0.00126 0.00046 -0.00187 0.00038 0.00023 D4 0.00472 -0.00080 0.00152 -0.00032 0.00048 D5 -0.00054 -0.00007 0.00060 -0.00011 0.00056 D6 0.04777 -0.00205 0.01044 0.00197 0.00042 D7 -0.05554 0.00260 -0.00845 -0.00122 -0.00478 D8 0.03473 0.00390 -0.00160 -0.00081 0.00183 D9 -0.00064 -0.00527 0.01792 0.00293 -0.00715 D10 0.00638 -0.00378 -0.00389 0.00078 -0.00166 D11 0.02382 0.00281 0.01409 0.00060 -0.01443 D12 0.00041 -0.00026 -0.00023 0.00060 -0.00050 D13 0.00824 -0.00050 0.00046 -0.00019 -0.00759 A1 A2 A3 A4 A5 A1 0.26809 A2 0.00092 0.27291 A3 0.00605 0.03717 0.27772 A4 0.11802 0.00112 -0.00087 0.27642 A5 -0.17152 0.19179 -0.07542 0.14557 2.49337 A6 -0.00364 -0.01995 0.00665 0.01815 -0.27157 A7 -0.00048 0.00006 -0.00766 -0.00020 -0.01160 A8 0.00114 0.02584 0.07367 0.01644 0.01150 A9 0.00021 -0.00731 0.00635 -0.00042 -0.01158 A10 0.00089 0.00784 -0.02267 0.01962 -0.08333 A11 0.00013 -0.00089 0.00023 0.00031 -0.00303 A12 0.00106 -0.00099 -0.00246 0.00005 -0.01172 A13 0.00048 -0.00003 -0.00056 -0.00009 -0.00170 A14 -0.00029 -0.00004 -0.00007 -0.00063 0.00046 D1 0.00480 -0.07807 -0.00358 0.00756 -0.02140 D2 0.00129 0.07662 0.00139 0.00083 0.00513 D3 -0.00471 -0.00212 -0.00259 -0.00692 -0.00388 D4 -0.00005 0.09137 -0.02884 -0.00144 0.12125 D5 -0.00622 -0.00046 0.00091 0.00129 0.01541 D6 -0.00008 -0.00210 0.00208 -0.00011 0.00387 D7 -0.00159 -0.01824 0.09025 0.01945 -0.08923 D8 -0.00003 0.00258 0.00001 -0.00019 -0.00051 D9 -0.00307 0.00453 -0.00462 0.00304 0.00190 D10 -0.00044 0.00010 -0.00089 -0.00020 -0.00077 D11 -0.00047 0.00018 -0.00084 0.00459 -0.02127 D12 0.00000 0.00026 -0.00169 0.00100 0.00164 D13 -0.00009 -0.00057 -0.00155 -0.00024 0.00353 A6 A7 A8 A9 A10 A6 0.29711 A7 0.00207 3.61660 A8 -0.00258 -3.65887 4.60945 A9 -0.00135 -0.07061 0.05153 0.26914 A10 -0.00063 -0.10092 0.60661 0.04695 0.89504 A11 0.00018 -0.00925 0.00774 -0.01293 -0.00938 A12 -0.00158 0.04908 0.05774 0.00787 0.07281 A13 0.00002 0.00671 -0.00627 0.00029 0.00046 A14 -0.00029 -0.00345 0.01815 0.00018 0.01157 D1 0.00043 -0.00813 0.06464 0.00402 -0.01502 D2 0.00032 0.00669 -0.05713 -0.00423 0.01471 D3 0.00097 -0.00318 0.05764 0.00084 0.05568 D4 -0.01091 -0.00007 -0.02113 -0.03340 -0.03153 D5 -0.00892 0.00040 -0.01078 0.00069 -0.00432 D6 -0.00184 -0.06366 0.07415 0.09205 -0.10686 D7 -0.00074 0.06298 0.17128 -0.06376 0.30382 D8 0.00054 -0.13247 0.14291 -0.01160 -0.06790 D9 0.00062 0.16076 -0.24860 0.07334 -0.09009 D10 0.00001 -0.00425 0.00836 -0.00520 0.00846 D11 -0.00039 -0.00986 0.23304 -0.00154 0.22703 D12 0.00033 -0.00502 0.00318 0.00252 0.01507 D13 0.00016 -0.00387 0.05077 0.00325 0.05052 A11 A12 A13 A14 D1 A11 0.29585 A12 0.15197 0.40839 A13 0.00331 0.02626 0.27175 A14 -0.01833 -0.01300 0.11962 0.27661 D1 -0.00143 -0.00057 -0.00019 0.00056 0.15058 D2 0.00124 0.00020 0.00033 -0.00002 -0.12196 D3 -0.00008 -0.00101 -0.00013 -0.00016 -0.01006 D4 0.00020 0.00186 0.00019 0.00011 -0.07569 D5 0.00013 -0.00129 0.00040 0.00018 0.01718 D6 -0.00672 0.03546 0.00653 0.00057 -0.00028 D7 0.00579 -0.01933 -0.00773 0.00132 0.07807 D8 0.01624 -0.00065 0.00041 0.00131 0.00148 D9 -0.02370 0.03242 0.00146 0.00022 0.00084 D10 0.01566 0.01731 0.00020 0.00041 -0.00024 D11 -0.01028 0.06873 -0.00166 0.01393 0.00177 D12 0.00421 -0.00136 -0.00501 -0.00114 -0.00074 D13 0.00579 0.01896 0.00202 0.00514 -0.00109 D2 D3 D4 D5 D6 D2 0.12157 D3 0.00008 0.14471 D4 0.05596 -0.13805 0.41612 D5 -0.00030 0.04828 -0.06852 0.09495 D6 0.00023 -0.00011 0.00046 0.00074 0.51335 D7 -0.07753 0.05929 -0.28639 -0.00353 -0.51721 D8 -0.00140 -0.00046 -0.00090 -0.00007 0.16130 D9 -0.00034 0.01931 -0.02256 -0.00109 0.18057 D10 0.00030 -0.00073 0.00145 -0.00076 -0.00149 D11 -0.00149 0.02305 -0.02322 -0.00254 0.00214 D12 0.00115 -0.00020 0.00131 -0.00023 -0.00595 D13 0.00103 -0.00065 0.00118 0.00060 -0.00200 D7 D8 D9 D10 D11 D7 0.94049 D8 -0.15907 0.24116 D9 -0.14671 -0.12506 0.28826 D10 0.00392 0.00226 -0.00203 0.10211 D11 0.10566 0.00563 0.02740 -0.09505 0.26525 D12 0.00458 -0.00211 -0.00044 -0.03186 0.03176 D13 0.01989 -0.00095 0.01578 -0.04185 0.09181 D12 D13 D12 0.09048 D13 -0.01469 0.10376 ANGLE THETA= 110.20314 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.67744 0.00007 0.00000 0.00023 0.00023 4.67767 B2 2.03123 -0.00082 0.00000 -0.00146 -0.00146 2.02977 B3 2.04771 -0.00018 0.00000 -0.00034 -0.00034 2.04737 B4 2.04766 0.00006 0.00000 0.00012 0.00012 2.04778 B5 2.02175 0.00107 0.00000 0.00187 0.00187 2.02363 B6 2.49001 -0.00001 0.00000 0.00002 0.00002 2.49003 B7 2.03410 -0.00063 0.00000 -0.00112 -0.00112 2.03298 B8 4.13907 0.00032 0.00000 0.00046 0.00046 4.13953 B9 2.99939 0.00011 0.00000 -0.00011 -0.00011 2.99928 B10 2.04794 -0.00030 0.00000 -0.00057 -0.00057 2.04737 B11 2.83996 0.00000 0.00000 0.00007 0.00007 2.84003 B12 2.03418 -0.00067 0.00000 -0.00120 -0.00120 2.03297 B13 2.49001 0.00000 0.00000 0.00001 0.00001 2.49002 B14 2.03090 -0.00064 0.00000 -0.00113 -0.00113 2.02977 B15 2.02185 0.00101 0.00000 0.00178 0.00178 2.02363 A1 2.65635 0.00002 0.00000 0.00009 0.00009 2.65643 A2 1.56925 0.00001 0.00000 -0.00008 -0.00008 1.56917 A3 2.37613 -0.00003 0.00000 -0.00029 -0.00029 2.37584 A4 1.59832 -0.00002 0.00000 -0.00008 -0.00008 1.59824 A5 0.53715 -0.00001 0.00000 -0.00006 -0.00006 0.53709 A6 2.09253 -0.00003 0.00000 -0.00007 -0.00007 2.09247 A7 2.38937 0.00027 0.00000 0.00025 0.00025 2.38962 A8 1.90231 -0.00001 0.00000 0.00009 0.00009 1.90239 A9 1.89121 0.00001 0.00000 0.00006 0.00006 1.89127 A10 1.90226 0.00014 0.00000 0.00012 0.00012 1.90238 A11 2.03821 0.00002 0.00000 0.00003 0.00003 2.03824 A12 2.13918 0.00001 0.00000 0.00008 0.00008 2.13926 A13 2.13155 0.00002 0.00000 0.00007 0.00007 2.13162 A14 2.12864 -0.00003 0.00000 -0.00009 -0.00009 2.12856 D1 2.79781 -0.00001 0.00000 -0.00056 -0.00056 2.79724 D2 0.76150 0.00000 0.00000 -0.00032 -0.00032 0.76118 D3 -0.49094 0.00003 0.00000 -0.00012 -0.00012 -0.49106 D4 2.50034 0.00000 0.00000 0.00040 0.00040 2.50074 D5 2.96158 -0.00001 0.00000 0.00053 0.00053 2.96211 D6 1.36449 0.00003 0.00000 0.00074 0.00074 1.36523 D7 1.38611 0.00004 0.00000 0.00057 0.00057 1.38668 D8 1.12443 -0.00001 0.00000 -0.00026 -0.00026 1.12417 D9 -0.98531 -0.00014 0.00000 -0.00039 -0.00039 -0.98571 D10 -1.58073 0.00005 0.00000 0.00008 0.00008 -1.58065 D11 1.38611 0.00008 0.00000 0.00059 0.00059 1.38670 D12 -2.97949 -0.00001 0.00000 -0.00054 -0.00054 -2.98003 D13 0.17735 0.00003 0.00000 -0.00062 -0.00062 0.17673 Item Value Threshold Pt 38 Converged? Maximum Force 0.001066 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.001872 0.001800 NO RMS Displacement 0.000631 0.001200 YES Predicted change in energy=-2.844801D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.475317( 1) 3 3 H 2 1.074109( 2) 1 152.202( 16) 4 4 H 1 1.083420( 3) 2 89.907( 17) 3 160.270( 30) 0 5 5 H 1 1.083637( 4) 2 136.126( 18) 3 43.612( 31) 0 6 6 H 2 1.070857( 5) 1 91.573( 19) 4 -28.136( 32) 0 7 7 C 2 1.317666( 6) 1 30.773( 20) 4 143.282( 33) 0 8 8 H 7 1.075805( 7) 2 119.889( 21) 1 169.717( 34) 0 9 9 H 1 2.190544( 8) 7 136.915( 22) 2 78.222( 35) 0 10 10 C 1 1.587153( 9) 7 108.999( 23) 2 79.451( 36) 0 11 11 H 10 1.083420( 10) 1 108.362( 24) 7 64.410( 37) 0 12 12 C 10 1.502878( 11) 1 108.998( 25) 7 -56.477( 38) 0 13 13 H 12 1.075803( 12) 10 116.783( 26) 1 -90.564( 39) 0 14 14 C 12 1.317664( 13) 10 122.571( 27) 1 79.452( 40) 0 15 15 H 14 1.074108( 14) 12 122.133( 28) 10 -170.743( 41) 0 16 16 H 14 1.070859( 15) 12 121.957( 29) 10 10.126( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.475317 3 1 0 0.500908 0.000000 3.425475 4 1 0 -1.019817 -0.365744 0.001761 5 1 0 0.543777 -0.518054 -0.781150 6 1 0 -1.058954 0.156487 2.504705 7 6 0 0.644751 -0.196977 1.343177 8 1 0 1.709827 -0.348264 1.352102 9 1 0 -0.519431 1.690336 -1.292842 10 6 0 -0.025454 1.550416 -0.338551 11 1 0 0.997028 1.895932 -0.433146 12 6 0 -0.740371 2.280206 0.763692 13 1 0 -1.802463 2.408792 0.650643 14 6 0 -0.160884 2.579374 1.908652 15 1 0 -0.712934 2.968401 2.743880 16 1 0 0.892943 2.461894 2.058274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.475317 0.000000 3 H 3.461905 1.074109 0.000000 4 H 1.083420 2.700421 3.764066 0.000000 5 H 1.083637 3.341953 4.238621 1.755271 0.000000 6 H 2.723861 1.070857 1.818097 2.557144 3.717606 7 C 1.502874 1.317666 2.096533 2.144450 2.150826 8 H 2.207482 2.075189 2.425211 3.045437 2.437061 9 H 2.190544 4.162459 5.114767 2.480695 2.503842 10 C 1.587153 3.212832 4.104721 2.185461 2.190544 11 H 2.185460 3.612171 4.327776 3.061370 2.480699 12 C 2.516092 2.945700 3.718226 2.767613 3.444682 13 H 3.078066 3.518606 4.336760 2.954934 4.015134 14 C 3.212787 2.645782 3.064619 3.612162 4.162408 15 H 4.104700 3.064606 3.278627 4.327807 5.114736 16 H 3.330880 2.651828 2.843211 3.985403 4.130900 6 7 8 9 10 6 H 0.000000 7 C 2.092055 0.000000 8 H 3.041286 1.075805 0.000000 9 H 4.130997 3.444687 4.015123 0.000000 10 C 3.330955 2.516101 3.078067 1.083634 0.000000 11 H 3.985436 2.767614 2.954929 1.755277 1.083420 12 C 2.764562 2.896688 3.641230 2.150836 1.502878 13 H 3.010520 3.641221 4.519910 2.437105 2.207505 14 C 2.651827 2.945663 3.518575 3.341931 2.475281 15 H 2.843202 3.718184 4.336714 4.238634 3.461891 16 H 3.053539 2.764517 3.010477 3.717537 2.723787 11 12 13 14 15 11 H 0.000000 12 C 2.144445 0.000000 13 H 3.045452 1.075803 0.000000 14 C 2.700346 1.317664 2.075202 0.000000 15 H 3.763995 2.096547 2.425257 1.074108 0.000000 16 H 2.557015 2.092049 3.041292 1.070859 1.818088 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2025 C2-C1-H4= 89.9069 C2-C1-H5=136.1255 H4-C1-H5=108.1878 C1-C2-H6= 91.5726 H3-C2-H6=115.9055 C1-C2-C7= 30.773 H3-C2-C7=122.1312 H6-C2-C7=121.9581 C2-C7-H8=119.8894 C2-C1-H9=126.1706 H4-C1-H9= 92.1922 H5-C1-H9= 93.5803 C2-C1-C10=102.3162 H4-C1-C10=108.362 H5-C1-C10=108.7408 H9-C1-C10= 27.9343 C1-C10-H11=108.362 C1-C10-C12=108.9983 H11-C10-C12=110.9846 C10-C12-H13=116.7826 C10-C12-C14=122.5707 H13-C12-C14=119.891 C12-C14-H15=122.1327 C12-C14-H16=121.9575 H15-C14-H16=115.9045 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764159 1.222681 0.213731 2 6 0 -1.288786 -1.194903 0.298844 3 1 0 -1.632740 -2.108859 -0.148469 4 1 0 -0.816198 1.270233 1.294855 5 1 0 -1.237712 2.111137 -0.187096 6 1 0 -0.847299 -1.286603 1.270140 7 6 0 -1.416510 -0.029164 -0.301973 8 1 0 -1.862998 0.024181 -1.279295 9 1 0 1.238017 2.110976 0.187064 10 6 0 0.764345 1.222575 -0.213737 11 1 0 0.816390 1.270073 -1.294864 12 6 0 1.416513 -0.029356 0.302003 13 1 0 1.862995 0.023911 1.279330 14 6 0 1.288601 -1.195053 -0.298852 15 1 0 1.632419 -2.109091 0.148397 16 1 0 0.847102 -1.286637 -1.270156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5877092 3.7228130 2.3505656 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7420985493 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.672608997 A.U. after 13 cycles Convg = 0.2056D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.31D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000977463 0.002352836 0.000858587 2 6 0.002755409 -0.016383074 0.002982765 3 1 0.000332438 -0.002561001 0.000189506 4 1 -0.000099977 0.000227188 0.000226596 5 1 -0.000249702 0.000066837 0.000032697 6 1 0.000288195 -0.000863791 0.000469292 7 6 0.001044463 -0.002575026 -0.000002301 8 1 0.000043444 -0.000551800 -0.000248390 9 1 0.000246405 -0.000044209 0.000069294 10 6 0.000896921 -0.001773038 0.001815660 11 1 0.000083926 -0.000111003 0.000304290 12 6 -0.001004297 0.002327009 -0.001131406 13 1 -0.000023075 0.000398331 -0.000457761 14 6 -0.002718451 0.016111198 -0.004248482 15 1 -0.000314198 0.002402055 -0.000910973 16 1 -0.000304037 0.000977488 0.000050625 ------------------------------------------------------------------- Cartesian Forces: Max 0.016383074 RMS 0.003583538 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.011506( 1) 3 H 2 0.000323( 2) 1 -0.000418( 16) 4 H 1 0.000018( 3) 2 -0.000464( 17) 3 -0.002600( 30) 0 5 H 1 -0.000181( 4) 2 0.000289( 18) 3 0.000176( 31) 0 6 H 2 -0.000398( 5) 1 0.000972( 19) 4 0.001643( 32) 0 7 C 2 -0.014030( 6) 1 -0.020894( 20) 4 0.001464( 33) 0 8 H 7 0.000119( 7) 2 0.000605( 21) 1 0.000908( 34) 0 9 H 1 -0.000133( 8) 7 -0.000460( 22) 2 0.000546( 35) 0 10 C 1 0.020892( 9) 7 0.095607( 23) 2 0.036546( 36) 0 11 H 10 0.000017( 10) 1 -0.000389( 24) 7 -0.000534( 37) 0 12 C 10 0.007952( 11) 1 0.094980( 25) 7 -0.019688( 38) 0 13 H 12 0.000118( 12) 10 -0.000421( 26) 1 -0.001014( 39) 0 14 C 12 -0.001481( 13) 10 0.026655( 27) 1 0.038859( 40) 0 15 H 14 0.000323( 14) 12 -0.001333( 28) 10 -0.004267( 41) 0 16 H 14 -0.000399( 15) 12 0.000820( 29) 10 0.001464( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.095606925 RMS 0.023610479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 38 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28724 B2 0.00099 0.39520 B3 0.00151 -0.00008 0.37222 B4 0.00685 0.00027 0.00404 0.37217 B5 -0.00191 0.00329 0.00064 -0.00015 0.40351 B6 -0.18084 0.00358 0.00431 -0.00713 0.00871 B7 0.00008 0.00125 -0.00028 0.00117 -0.00014 B8 0.00076 0.00009 0.00042 0.00060 0.00010 B9 0.03199 0.00050 0.00555 0.00475 -0.00340 B10 -0.00012 0.00003 -0.00090 0.00083 -0.00003 B11 -0.00664 0.00007 0.00007 -0.00067 0.00089 B12 -0.00010 -0.00006 0.00040 0.00007 0.00007 B13 0.00448 -0.00020 0.00040 -0.00011 0.00166 B14 0.00012 0.00015 0.00003 0.00002 0.00027 B15 0.00093 0.00027 -0.00003 -0.00002 -0.00012 A1 0.00935 0.00060 0.00101 0.00110 -0.02127 A2 0.01008 -0.00090 -0.00353 -0.01649 0.00221 A3 0.08033 0.00220 -0.00741 0.00072 -0.00015 A4 0.00062 -0.02275 0.00136 -0.00060 -0.00131 A5 0.42874 -0.03492 0.02870 -0.00808 0.03594 A6 -0.00652 -0.00182 -0.00398 0.00117 0.00531 A7 -0.00680 -0.00026 0.00311 0.00264 -0.00055 A8 0.07522 0.00131 -0.01159 -0.01203 -0.00808 A9 -0.00241 0.00014 0.00387 -0.00067 -0.00023 A10 0.03363 0.00191 -0.00329 0.00539 -0.01264 A11 0.00028 0.00015 0.00105 -0.00013 0.00005 A12 -0.00162 0.00063 -0.00016 0.00030 0.00104 A13 0.00012 -0.00011 0.00006 0.00002 -0.00011 A14 0.00033 -0.00027 -0.00023 0.00005 -0.00010 D1 -0.00229 0.00052 0.01339 0.00403 -0.00246 D2 0.00283 -0.00013 -0.01416 -0.00417 0.00040 D3 0.01169 0.00184 -0.00221 -0.00048 -0.00884 D4 -0.00710 -0.00246 -0.00693 0.01059 0.01230 D5 -0.00280 -0.00050 -0.00008 0.00046 0.00085 D6 -0.00022 -0.00006 -0.00067 -0.00011 -0.00015 D7 0.05140 0.00191 0.01302 -0.01390 -0.01678 D8 -0.00145 -0.00003 0.00065 0.00014 -0.00010 D9 0.00075 0.00069 -0.00160 0.00064 -0.00559 D10 0.00062 0.00014 -0.00055 0.00024 -0.00058 D11 0.00061 0.00067 -0.00108 -0.00041 -0.00333 D12 -0.00041 -0.00017 0.00002 0.00035 -0.00063 D13 0.00080 0.00030 0.00011 0.00017 0.00019 B6 B7 B8 B9 B10 B6 0.84990 B7 0.01253 0.38880 B8 -0.00004 0.00036 0.22413 B9 -0.03294 0.00027 -0.10872 0.34034 B10 0.00070 0.00040 -0.00041 0.00889 0.37222 B11 0.00938 -0.00022 -0.00564 0.04260 0.00502 B12 -0.00011 -0.00006 0.00088 0.00029 -0.00028 B13 -0.00415 -0.00004 -0.00037 -0.00560 0.00142 B14 -0.00036 -0.00006 -0.00035 0.00128 -0.00008 B15 0.00093 0.00007 0.00007 -0.00345 0.00064 A1 0.02807 -0.00212 0.00004 -0.00041 0.00006 A2 0.02623 0.00452 0.00037 -0.00914 -0.00020 A3 -0.09311 -0.00111 0.00185 -0.02910 0.00006 A4 0.03997 0.00531 0.00013 0.00575 -0.00021 A5 -0.14363 0.05009 0.00010 0.01709 0.00157 A6 0.01374 0.00458 -0.00038 0.00002 -0.00093 A7 0.00137 -0.00111 0.63880 -0.19964 0.02446 A8 -0.07279 0.00240 -0.62185 0.35772 -0.03001 A9 0.00088 0.00090 0.00355 0.03102 -0.00335 A10 -0.03482 -0.00025 0.00632 0.20414 -0.00899 A11 0.00008 0.00002 0.00054 -0.00107 0.00391 A12 0.00310 0.00058 -0.00280 0.04695 -0.00454 A13 -0.00048 0.00025 -0.00001 0.00100 0.00070 A14 -0.00098 0.00030 0.00003 0.00426 0.00155 D1 0.00222 0.00030 0.00219 -0.02158 0.00049 D2 0.00073 -0.00062 -0.00160 0.02246 -0.00047 D3 -0.01401 -0.00106 0.00098 0.01184 0.00015 D4 0.02522 0.00207 0.00026 -0.03648 -0.00457 D5 0.00169 0.00304 -0.00042 -0.00037 0.00068 D6 0.00018 0.00043 -0.02793 0.01543 -0.02740 D7 -0.05184 -0.00078 0.02728 0.05627 0.02985 D8 0.00065 0.00003 0.00741 -0.02195 -0.00417 D9 0.00959 0.00022 -0.01239 -0.00728 -0.01466 D10 -0.00106 0.00008 0.00005 0.00036 0.00068 D11 0.00051 0.00059 -0.00034 0.06631 -0.00066 D12 0.00167 0.00006 0.00048 0.00190 -0.00153 D13 -0.00188 0.00042 0.00023 0.01087 -0.00176 B11 B12 B13 B14 B15 B11 0.31857 B12 0.00463 0.38880 B13 0.01856 0.00740 0.72740 B14 -0.00048 0.00125 0.00600 0.39521 B15 -0.00003 -0.00014 0.00515 0.00329 0.40351 A1 0.00007 0.00023 -0.00052 -0.00007 0.00002 A2 -0.00017 -0.00017 -0.00112 -0.00007 -0.00006 A3 -0.00251 -0.00040 -0.00155 -0.00018 -0.00031 A4 0.00052 0.00034 -0.00100 -0.00023 -0.00008 A5 -0.00988 -0.00121 0.00605 -0.00062 0.00050 A6 0.00011 -0.00004 -0.00074 -0.00018 0.00006 A7 0.05414 0.00307 0.00691 0.00328 -0.00117 A8 -0.03091 -0.00422 -0.00557 -0.00154 -0.01158 A9 -0.02703 -0.00229 0.00340 0.00031 -0.00147 A10 0.01123 -0.00057 -0.01107 0.00017 -0.00970 A11 0.03531 -0.00393 -0.04245 0.00170 -0.00507 A12 0.06358 -0.02498 0.00659 0.00812 -0.01536 A13 0.00562 -0.00221 0.04001 0.00074 -0.02171 A14 -0.00116 0.00539 0.04158 -0.02282 -0.00051 D1 -0.00170 -0.00055 -0.00049 -0.00019 -0.00046 D2 0.00161 0.00060 0.00106 0.00009 0.00011 D3 0.00126 0.00046 -0.00186 0.00038 0.00023 D4 0.00472 -0.00080 0.00152 -0.00032 0.00048 D5 -0.00054 -0.00007 0.00060 -0.00011 0.00056 D6 0.04774 -0.00205 0.01043 0.00197 0.00042 D7 -0.05550 0.00260 -0.00847 -0.00121 -0.00478 D8 0.03473 0.00390 -0.00160 -0.00081 0.00183 D9 -0.00067 -0.00527 0.01791 0.00293 -0.00714 D10 0.00638 -0.00377 -0.00388 0.00078 -0.00166 D11 0.02376 0.00280 0.01406 0.00061 -0.01441 D12 0.00043 -0.00026 -0.00023 0.00060 -0.00050 D13 0.00823 -0.00049 0.00048 -0.00018 -0.00758 A1 A2 A3 A4 A5 A1 0.26812 A2 0.00092 0.27292 A3 0.00605 0.03712 0.27775 A4 0.11801 0.00112 -0.00087 0.27641 A5 -0.17156 0.19188 -0.07544 0.14555 2.49366 A6 -0.00365 -0.01996 0.00665 0.01816 -0.27164 A7 -0.00048 0.00005 -0.00766 -0.00020 -0.01162 A8 0.00113 0.02587 0.07369 0.01640 0.01179 A9 0.00021 -0.00731 0.00635 -0.00042 -0.01157 A10 0.00087 0.00783 -0.02268 0.01958 -0.08302 A11 0.00013 -0.00089 0.00023 0.00031 -0.00303 A12 0.00106 -0.00099 -0.00246 0.00005 -0.01167 A13 0.00048 -0.00003 -0.00056 -0.00009 -0.00170 A14 -0.00029 -0.00004 -0.00007 -0.00063 0.00046 D1 0.00479 -0.07809 -0.00359 0.00754 -0.02133 D2 0.00129 0.07663 0.00139 0.00083 0.00511 D3 -0.00472 -0.00212 -0.00260 -0.00689 -0.00385 D4 -0.00004 0.09139 -0.02881 -0.00144 0.12115 D5 -0.00620 -0.00046 0.00091 0.00128 0.01533 D6 -0.00008 -0.00210 0.00208 -0.00011 0.00387 D7 -0.00161 -0.01829 0.09030 0.01941 -0.08903 D8 -0.00003 0.00258 0.00000 -0.00019 -0.00051 D9 -0.00307 0.00453 -0.00463 0.00302 0.00191 D10 -0.00044 0.00010 -0.00089 -0.00021 -0.00076 D11 -0.00048 0.00018 -0.00084 0.00457 -0.02119 D12 0.00000 0.00026 -0.00169 0.00099 0.00163 D13 -0.00009 -0.00057 -0.00156 -0.00024 0.00352 A6 A7 A8 A9 A10 A6 0.29715 A7 0.00207 3.60906 A8 -0.00257 -3.65130 4.59965 A9 -0.00135 -0.07067 0.05157 0.26916 A10 -0.00063 -0.10086 0.60455 0.04699 0.89283 A11 0.00018 -0.00923 0.00772 -0.01293 -0.00938 A12 -0.00158 0.04905 0.05742 0.00788 0.07251 A13 0.00002 0.00671 -0.00628 0.00029 0.00045 A14 -0.00029 -0.00344 0.01814 0.00018 0.01156 D1 0.00042 -0.00813 0.06466 0.00402 -0.01501 D2 0.00032 0.00669 -0.05712 -0.00423 0.01472 D3 0.00097 -0.00318 0.05747 0.00084 0.05548 D4 -0.01089 -0.00006 -0.02099 -0.03340 -0.03135 D5 -0.00889 0.00040 -0.01077 0.00069 -0.00431 D6 -0.00184 -0.06274 0.07317 0.09198 -0.10681 D7 -0.00074 0.06207 0.17131 -0.06368 0.30288 D8 0.00054 -0.13260 0.14300 -0.01162 -0.06792 D9 0.00063 0.16068 -0.24847 0.07335 -0.09000 D10 0.00001 -0.00424 0.00835 -0.00520 0.00845 D11 -0.00038 -0.00985 0.23216 -0.00153 0.22609 D12 0.00033 -0.00503 0.00322 0.00252 0.01514 D13 0.00016 -0.00388 0.05059 0.00324 0.05037 A11 A12 A13 A14 D1 A11 0.29590 A12 0.15201 0.40835 A13 0.00332 0.02627 0.27173 A14 -0.01834 -0.01299 0.11960 0.27659 D1 -0.00143 -0.00057 -0.00020 0.00056 0.15063 D2 0.00124 0.00020 0.00033 -0.00002 -0.12204 D3 -0.00008 -0.00101 -0.00013 -0.00016 -0.01006 D4 0.00020 0.00185 0.00020 0.00011 -0.07569 D5 0.00013 -0.00129 0.00040 0.00018 0.01718 D6 -0.00672 0.03543 0.00653 0.00057 -0.00028 D7 0.00579 -0.01938 -0.00774 0.00132 0.07808 D8 0.01625 -0.00066 0.00041 0.00131 0.00148 D9 -0.02371 0.03240 0.00145 0.00021 0.00083 D10 0.01562 0.01727 0.00020 0.00041 -0.00024 D11 -0.01024 0.06850 -0.00167 0.01392 0.00177 D12 0.00420 -0.00131 -0.00499 -0.00113 -0.00074 D13 0.00578 0.01892 0.00200 0.00513 -0.00110 D2 D3 D4 D5 D6 D2 0.12165 D3 0.00008 0.14462 D4 0.05598 -0.13796 0.41598 D5 -0.00030 0.04829 -0.06853 0.09498 D6 0.00023 -0.00011 0.00047 0.00074 0.51390 D7 -0.07754 0.05909 -0.28620 -0.00352 -0.51775 D8 -0.00140 -0.00046 -0.00091 -0.00006 0.16117 D9 -0.00034 0.01921 -0.02244 -0.00108 0.18053 D10 0.00030 -0.00073 0.00145 -0.00076 -0.00149 D11 -0.00149 0.02294 -0.02311 -0.00254 0.00215 D12 0.00115 -0.00020 0.00131 -0.00023 -0.00595 D13 0.00103 -0.00066 0.00119 0.00060 -0.00200 D7 D8 D9 D10 D11 D7 0.94039 D8 -0.15894 0.24114 D9 -0.14691 -0.12505 0.28814 D10 0.00390 0.00225 -0.00202 0.10213 D11 0.10516 0.00562 0.02717 -0.09508 0.26465 D12 0.00460 -0.00211 -0.00046 -0.03186 0.03178 D13 0.01979 -0.00095 0.01569 -0.04186 0.09165 D12 D13 D12 0.09044 D13 -0.01468 0.10371 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 76.22977 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.67767 0.00000 -0.00012 -0.00052 -0.00064 4.67704 B2 2.02977 0.00000 -0.00562 0.01549 0.00986 2.03964 B3 2.04737 0.00000 -0.00136 0.00361 0.00225 2.04961 B4 2.04778 0.00000 0.00043 -0.00117 -0.00074 2.04704 B5 2.02363 0.00000 0.00714 -0.01982 -0.01268 2.01094 B6 2.49003 0.00000 0.00024 -0.00043 -0.00019 2.48984 B7 2.03298 0.00000 -0.00435 0.01186 0.00750 2.04048 B8 4.13953 0.00000 0.00330 -0.00688 -0.00358 4.13595 B9 2.99928 0.00000 0.00164 -0.00163 0.00001 2.99929 B10 2.04737 0.00000 -0.00225 0.00604 0.00378 2.05115 B11 2.84003 0.00000 -0.00010 -0.00006 -0.00016 2.83986 B12 2.03297 0.00000 -0.00466 0.01267 0.00801 2.04098 B13 2.49002 0.00000 0.00020 -0.00034 -0.00013 2.48989 B14 2.02977 0.00000 -0.00434 0.01198 0.00765 2.03742 B15 2.02363 0.00000 0.00677 -0.01878 -0.01201 2.01162 A1 2.65643 0.00000 0.00029 -0.00095 -0.00067 2.65577 A2 1.56917 0.00000 0.00043 -0.00076 -0.00033 1.56884 A3 2.37584 0.00000 0.00036 -0.00002 0.00034 2.37618 A4 1.59824 0.00000 -0.00026 0.00083 0.00056 1.59881 A5 0.53709 0.00000 0.00008 0.00002 0.00010 0.53719 A6 2.09247 0.00000 -0.00027 0.00073 0.00046 2.09292 A7 2.38962 0.00000 0.00012 -0.00091 -0.00078 2.38884 A8 1.90239 0.00000 -0.00032 0.00049 0.00017 1.90257 A9 1.89127 0.00000 -0.00006 -0.00015 -0.00021 1.89106 A10 1.90238 0.00000 -0.00020 0.00017 -0.00002 1.90235 A11 2.03824 0.00000 0.00030 -0.00066 -0.00036 2.03788 A12 2.13926 0.00000 -0.00034 0.00035 0.00001 2.13927 A13 2.13162 0.00000 0.00036 -0.00098 -0.00062 2.13100 A14 2.12856 0.00000 -0.00029 0.00085 0.00056 2.12912 D1 2.79724 0.00000 0.00123 -0.00105 0.00018 2.79742 D2 0.76118 0.00000 0.00024 0.00025 0.00049 0.76166 D3 -0.49106 0.00000 0.00095 -0.00093 0.00003 -0.49103 D4 2.50074 0.00000 -0.00046 0.00039 -0.00007 2.50067 D5 2.96211 0.00000 -0.00123 0.00108 -0.00014 2.96197 D6 1.36523 0.00000 -0.00069 0.00047 -0.00023 1.36501 D7 1.38668 0.00000 -0.00072 0.00049 -0.00023 1.38645 D8 1.12417 0.00000 0.00001 0.00001 0.00001 1.12418 D9 -0.98571 0.00001 -0.00040 0.00108 0.00068 -0.98503 D10 -1.58065 0.00000 0.00062 -0.00093 -0.00030 -1.58095 D11 1.38670 0.00000 -0.00063 0.00025 -0.00037 1.38633 D12 -2.98003 0.00000 0.00083 -0.00058 0.00025 -2.97978 D13 0.17673 0.00000 0.00165 -0.00148 0.00017 0.17690 Item Value Threshold Pt 38 Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.012684 0.001800 NO RMS Displacement 0.003838 0.001200 NO Predicted change in energy=-1.234922D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.474980( 1) 3 3 H 2 1.079329( 2) 1 152.164( 16) 4 4 H 1 1.084609( 3) 2 89.888( 17) 3 160.281( 30) 0 5 5 H 1 1.083245( 4) 2 136.145( 18) 3 43.640( 31) 0 6 6 H 2 1.064145( 5) 1 91.605( 19) 4 -28.134( 32) 0 7 7 C 2 1.317566( 6) 1 30.779( 20) 4 143.278( 33) 0 8 8 H 7 1.079776( 7) 2 119.916( 21) 1 169.708( 34) 0 9 9 H 1 2.188648( 8) 7 136.870( 22) 2 78.209( 35) 0 10 10 C 1 1.587158( 9) 7 109.009( 23) 2 79.438( 36) 0 11 11 H 10 1.085422( 10) 1 108.350( 24) 7 64.411( 37) 0 12 12 C 10 1.502791( 11) 1 108.997( 25) 7 -56.438( 38) 0 13 13 H 12 1.080041( 12) 10 116.762( 26) 1 -90.582( 39) 0 14 14 C 12 1.317593( 13) 10 122.571( 27) 1 79.431( 40) 0 15 15 H 14 1.078154( 14) 12 122.097( 28) 10 -170.729( 41) 0 16 16 H 14 1.064502( 15) 12 121.990( 29) 10 10.135( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.474980 3 1 0 0.503982 0.000000 3.429419 4 1 0 -1.021002 -0.365961 0.002119 5 1 0 0.543135 -0.517947 -0.781124 6 1 0 -1.052277 0.155663 2.504784 7 6 0 0.644762 -0.197155 1.342994 8 1 0 1.713748 -0.349177 1.351557 9 1 0 -0.518337 1.690143 -1.290319 10 6 0 -0.025530 1.550410 -0.338599 11 1 0 0.998898 1.896382 -0.433424 12 6 0 -0.739523 2.280252 0.764090 13 1 0 -1.805809 2.409512 0.650895 14 6 0 -0.159331 2.579013 1.908717 15 1 0 -0.713462 2.969339 2.747168 16 1 0 0.888244 2.462163 2.057370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.474980 0.000000 3 H 3.466253 1.079329 0.000000 4 H 1.084609 2.700262 3.769070 0.000000 5 H 1.083245 3.341479 4.242461 1.755874 0.000000 6 H 2.721297 1.064145 1.816899 2.556639 3.714334 7 C 1.502738 1.317566 2.100442 2.145044 2.150608 8 H 2.210332 2.078687 2.429603 3.049611 2.438678 9 H 2.188648 4.159656 5.116410 2.480047 2.502332 10 C 1.587158 3.212577 4.108785 2.186214 2.190276 11 H 2.186760 3.612876 4.331600 3.063967 2.481452 12 C 2.516004 2.945095 3.721536 2.768081 3.444243 13 H 3.080643 3.520509 4.342934 2.956363 4.017242 14 C 3.212459 2.645250 3.066566 3.612543 4.161714 15 H 4.107668 3.065956 3.280946 4.330601 5.117523 16 H 3.329264 2.650589 2.844718 3.983411 4.130037 6 7 8 9 10 6 H 0.000000 7 C 2.086666 0.000000 8 H 3.039028 1.079776 0.000000 9 H 4.128259 3.442242 4.015040 0.000000 10 C 3.329317 2.516154 3.080608 1.080812 0.000000 11 H 3.983777 2.768388 2.956299 1.754653 1.085422 12 C 2.764363 2.896363 3.643838 2.148894 1.502791 13 H 3.014058 3.644038 4.526431 2.437906 2.210554 14 C 2.650523 2.945117 3.520391 3.339581 2.475148 15 H 2.844348 3.720639 4.341846 4.239778 3.465339 16 H 3.047251 2.764342 3.013845 3.712345 2.721571 11 12 13 14 15 11 H 0.000000 12 C 2.145577 0.000000 13 H 3.050480 1.080041 0.000000 14 C 2.700574 1.317593 2.078879 0.000000 15 H 3.768233 2.099552 2.429195 1.078154 0.000000 16 H 2.556640 2.086933 3.039550 1.064502 1.816180 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.1642 C2-C1-H4= 89.8881 C2-C1-H5=136.1451 H4-C1-H5=108.1839 C1-C2-H6= 91.6049 H3-C2-H6=115.9105 C1-C2-C7= 30.7788 H3-C2-C7=122.089 H6-C2-C7=121.9954 C2-C7-H8=119.9155 C2-C1-H9=126.1251 H4-C1-H9= 92.222 H5-C1-H9= 93.604 C2-C1-C10=102.318 H4-C1-C10=108.3533 H5-C1-C10=108.7417 H9-C1-C10= 27.8794 C1-C10-H11=108.35 C1-C10-C12=108.9969 H11-C10-C12=110.9599 C10-C12-H13=116.7618 C10-C12-C14=122.5712 H13-C12-C14=119.9104 C12-C14-H15=122.0971 C12-C14-H16=121.9895 H15-C14-H16=115.9082 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764299 1.222652 -0.213864 2 6 0 1.288107 -1.194741 -0.299657 3 1 0 1.633599 -2.113019 0.150179 4 1 0 0.816206 1.270142 -1.296190 5 1 0 1.237880 2.110789 0.186577 6 1 0 0.849274 -1.286090 -1.264792 7 6 0 1.416439 -0.029314 0.301417 8 1 0 1.864747 0.024249 1.282268 9 1 0 -1.236576 2.109160 -0.185890 10 6 0 -0.764196 1.222946 0.213656 11 1 0 -0.816060 1.270350 1.296801 12 6 0 -1.416479 -0.029068 -0.301483 13 1 0 -1.864881 0.024482 -1.282582 14 6 0 -1.288366 -1.194535 0.299620 15 1 0 -1.633624 -2.111829 -0.149583 16 1 0 -0.849391 -1.285875 1.265085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5873230 3.7229724 2.3505607 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7296579801 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.672476048 A.U. after 13 cycles Convg = 0.1841D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.27D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001843152 0.002218189 0.000994310 2 6 0.009501689 -0.017097477 0.006234233 3 1 -0.001384813 -0.002579046 -0.003185568 4 1 0.000652050 0.000510940 0.000200895 5 1 -0.000126699 -0.000071563 -0.000140205 6 1 -0.004812290 -0.000054424 0.000654603 7 6 0.004056351 -0.003013671 -0.000022086 8 1 -0.002829781 -0.000137900 -0.000237660 9 1 -0.000642147 0.000216637 -0.001655785 10 6 0.003027993 -0.001605337 0.003355902 11 1 -0.001184656 -0.000571136 0.000427956 12 6 -0.004127360 0.002704045 -0.001482732 13 1 0.003013539 0.000039672 -0.000104782 14 6 -0.008948339 0.017694383 -0.002576178 15 1 0.001143493 0.001342582 -0.003232976 16 1 0.004504122 0.000404106 0.000770071 ------------------------------------------------------------------- Cartesian Forces: Max 0.017694383 RMS 0.004577206 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.011568( 1) 3 H 2 -0.003464( 2) 1 -0.000536( 16) 4 H 1 -0.000786( 3) 2 -0.000415( 17) 3 -0.002654( 30) 0 5 H 1 0.000072( 4) 2 0.000261( 18) 3 0.000197( 31) 0 6 H 2 0.004769( 5) 1 0.001048( 19) 4 0.001524( 32) 0 7 C 2 -0.013966( 6) 1 -0.020552( 20) 4 0.001665( 33) 0 8 H 7 -0.002784( 7) 2 0.000538( 21) 1 0.000907( 34) 0 9 H 1 0.001296( 8) 7 0.005071( 22) 2 0.000392( 35) 0 10 C 1 0.020193( 9) 7 0.089894( 23) 2 0.036418( 36) 0 11 H 10 -0.001338( 10) 1 -0.000452( 24) 7 -0.000534( 37) 0 12 C 10 0.008009( 11) 1 0.094789( 25) 7 -0.019820( 38) 0 13 H 12 -0.002959( 12) 10 -0.000358( 26) 1 -0.001006( 39) 0 14 C 12 -0.001423( 13) 10 0.026749( 27) 1 0.038609( 40) 0 15 H 14 -0.002616( 14) 12 -0.001469( 28) 10 -0.004298( 41) 0 16 H 14 0.004496( 15) 12 0.000859( 29) 10 0.001375( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.094788808 RMS 0.023075627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 38 Step number 3 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28745 B2 0.00099 0.38314 B3 0.00154 -0.00008 0.36959 B4 0.00684 0.00027 0.00404 0.37305 B5 -0.00192 0.00327 0.00063 -0.00015 0.41981 B6 -0.18100 0.00374 0.00431 -0.00713 0.00852 B7 0.00011 0.00126 -0.00028 0.00117 -0.00014 B8 0.00077 0.00009 0.00042 0.00060 0.00009 B9 0.03199 0.00049 0.00556 0.00475 -0.00340 B10 -0.00012 0.00003 -0.00090 0.00083 -0.00003 B11 -0.00663 0.00006 0.00007 -0.00067 0.00088 B12 -0.00009 -0.00006 0.00040 0.00007 0.00007 B13 0.00447 -0.00021 0.00040 -0.00011 0.00166 B14 0.00012 0.00016 0.00003 0.00003 0.00026 B15 0.00092 0.00026 -0.00003 -0.00002 -0.00011 A1 0.00935 0.00034 0.00100 0.00110 -0.02093 A2 0.01006 -0.00091 -0.00354 -0.01645 0.00218 A3 0.08037 0.00222 -0.00741 0.00071 -0.00017 A4 0.00060 -0.02310 0.00136 -0.00060 -0.00106 A5 0.42890 -0.03504 0.02874 -0.00811 0.03584 A6 -0.00641 -0.00182 -0.00399 0.00119 0.00527 A7 -0.00678 -0.00026 0.00310 0.00262 -0.00054 A8 0.07541 0.00129 -0.01160 -0.01201 -0.00812 A9 -0.00242 0.00014 0.00388 -0.00067 -0.00023 A10 0.03362 0.00188 -0.00332 0.00539 -0.01265 A11 0.00028 0.00015 0.00106 -0.00014 0.00005 A12 -0.00159 0.00061 -0.00016 0.00030 0.00103 A13 0.00012 -0.00011 0.00006 0.00002 -0.00011 A14 0.00032 -0.00027 -0.00023 0.00005 -0.00010 D1 -0.00232 0.00049 0.01341 0.00401 -0.00243 D2 0.00286 -0.00013 -0.01419 -0.00416 0.00040 D3 0.01159 0.00185 -0.00222 -0.00048 -0.00879 D4 -0.00697 -0.00246 -0.00695 0.01057 0.01222 D5 -0.00280 -0.00050 -0.00008 0.00047 0.00086 D6 -0.00022 -0.00006 -0.00067 -0.00011 -0.00015 D7 0.05124 0.00190 0.01302 -0.01388 -0.01672 D8 -0.00145 -0.00004 0.00064 0.00015 -0.00010 D9 0.00063 0.00071 -0.00161 0.00064 -0.00552 D10 0.00061 0.00014 -0.00055 0.00023 -0.00057 D11 0.00063 0.00066 -0.00108 -0.00041 -0.00329 D12 -0.00041 -0.00017 0.00002 0.00035 -0.00062 D13 0.00081 0.00030 0.00012 0.00017 0.00020 B6 B7 B8 B9 B10 B6 0.85047 B7 0.01260 0.37971 B8 -0.00004 0.00036 0.22695 B9 -0.03295 0.00027 -0.10979 0.34030 B10 0.00070 0.00040 -0.00045 0.00896 0.36780 B11 0.00937 -0.00022 -0.00573 0.04270 0.00507 B12 -0.00011 -0.00006 0.00088 0.00030 -0.00028 B13 -0.00413 -0.00004 -0.00037 -0.00562 0.00143 B14 -0.00035 -0.00006 -0.00036 0.00128 -0.00008 B15 0.00093 0.00007 0.00007 -0.00345 0.00064 A1 0.02797 -0.00212 0.00003 -0.00040 0.00006 A2 0.02629 0.00454 0.00037 -0.00912 -0.00021 A3 -0.09315 -0.00109 0.00186 -0.02913 0.00006 A4 0.04021 0.00533 0.00013 0.00569 -0.00021 A5 -0.14340 0.05035 0.00011 0.01710 0.00156 A6 0.01364 0.00453 -0.00037 0.00003 -0.00094 A7 0.00135 -0.00112 0.65119 -0.20787 0.02453 A8 -0.07297 0.00241 -0.63420 0.36591 -0.03011 A9 0.00087 0.00091 0.00364 0.03088 -0.00339 A10 -0.03485 -0.00025 0.00645 0.20399 -0.00900 A11 0.00008 0.00002 0.00053 -0.00108 0.00392 A12 0.00306 0.00059 -0.00283 0.04693 -0.00452 A13 -0.00049 0.00025 -0.00002 0.00101 0.00070 A14 -0.00097 0.00029 0.00004 0.00420 0.00156 D1 0.00224 0.00030 0.00220 -0.02158 0.00049 D2 0.00072 -0.00062 -0.00161 0.02246 -0.00047 D3 -0.01399 -0.00107 0.00098 0.01170 0.00016 D4 0.02521 0.00210 0.00027 -0.03628 -0.00458 D5 0.00169 0.00305 -0.00042 -0.00036 0.00069 D6 0.00018 0.00044 -0.02838 0.01575 -0.02764 D7 -0.05170 -0.00079 0.02772 0.05568 0.03009 D8 0.00065 0.00003 0.00755 -0.02204 -0.00425 D9 0.00976 0.00020 -0.01255 -0.00730 -0.01471 D10 -0.00105 0.00008 0.00005 0.00035 0.00068 D11 0.00056 0.00058 -0.00034 0.06611 -0.00068 D12 0.00168 0.00006 0.00048 0.00189 -0.00153 D13 -0.00186 0.00041 0.00024 0.01074 -0.00177 B11 B12 B13 B14 B15 B11 0.31869 B12 0.00469 0.37910 B13 0.01854 0.00748 0.72768 B14 -0.00049 0.00126 0.00612 0.38582 B15 -0.00004 -0.00014 0.00497 0.00327 0.41892 A1 0.00007 0.00023 -0.00052 -0.00007 0.00002 A2 -0.00016 -0.00017 -0.00112 -0.00007 -0.00005 A3 -0.00252 -0.00041 -0.00155 -0.00019 -0.00030 A4 0.00051 0.00034 -0.00099 -0.00024 -0.00008 A5 -0.00990 -0.00122 0.00608 -0.00061 0.00051 A6 0.00011 -0.00003 -0.00073 -0.00018 0.00006 A7 0.05420 0.00308 0.00686 0.00330 -0.00118 A8 -0.03097 -0.00423 -0.00559 -0.00158 -0.01157 A9 -0.02698 -0.00230 0.00337 0.00031 -0.00146 A10 0.01137 -0.00059 -0.01109 0.00015 -0.00971 A11 0.03513 -0.00387 -0.04238 0.00170 -0.00503 A12 0.06370 -0.02504 0.00655 0.00812 -0.01533 A13 0.00562 -0.00221 0.03994 0.00049 -0.02143 A14 -0.00114 0.00541 0.04176 -0.02314 -0.00031 D1 -0.00169 -0.00055 -0.00049 -0.00020 -0.00045 D2 0.00160 0.00061 0.00106 0.00009 0.00011 D3 0.00128 0.00046 -0.00183 0.00038 0.00024 D4 0.00470 -0.00080 0.00148 -0.00032 0.00046 D5 -0.00054 -0.00007 0.00060 -0.00011 0.00056 D6 0.04801 -0.00204 0.01045 0.00198 0.00041 D7 -0.05574 0.00258 -0.00844 -0.00124 -0.00471 D8 0.03472 0.00392 -0.00157 -0.00082 0.00181 D9 -0.00063 -0.00529 0.01791 0.00295 -0.00707 D10 0.00636 -0.00378 -0.00387 0.00078 -0.00167 D11 0.02367 0.00280 0.01403 0.00059 -0.01434 D12 0.00042 -0.00026 -0.00023 0.00060 -0.00050 D13 0.00817 -0.00050 0.00042 -0.00020 -0.00751 A1 A2 A3 A4 A5 A1 0.26817 A2 0.00091 0.27296 A3 0.00604 0.03708 0.27774 A4 0.11806 0.00114 -0.00089 0.27649 A5 -0.17154 0.19174 -0.07524 0.14586 2.49278 A6 -0.00354 -0.01994 0.00662 0.01812 -0.27133 A7 -0.00048 0.00005 -0.00769 -0.00020 -0.01155 A8 0.00112 0.02582 0.07378 0.01630 0.01168 A9 0.00022 -0.00732 0.00635 -0.00042 -0.01160 A10 0.00090 0.00783 -0.02269 0.01935 -0.08297 A11 0.00013 -0.00089 0.00023 0.00031 -0.00302 A12 0.00106 -0.00099 -0.00246 0.00004 -0.01174 A13 0.00048 -0.00003 -0.00056 -0.00009 -0.00169 A14 -0.00029 -0.00004 -0.00007 -0.00063 0.00046 D1 0.00477 -0.07805 -0.00360 0.00755 -0.02134 D2 0.00128 0.07660 0.00140 0.00084 0.00512 D3 -0.00469 -0.00211 -0.00259 -0.00701 -0.00371 D4 -0.00005 0.09136 -0.02878 -0.00131 0.12099 D5 -0.00621 -0.00048 0.00090 0.00130 0.01528 D6 -0.00008 -0.00210 0.00208 -0.00011 0.00385 D7 -0.00157 -0.01827 0.09031 0.01919 -0.08873 D8 -0.00003 0.00258 0.00001 -0.00019 -0.00052 D9 -0.00303 0.00453 -0.00461 0.00299 0.00215 D10 -0.00043 0.00009 -0.00089 -0.00020 -0.00074 D11 -0.00046 0.00018 -0.00084 0.00452 -0.02109 D12 0.00001 0.00026 -0.00169 0.00099 0.00163 D13 -0.00009 -0.00057 -0.00155 -0.00024 0.00357 A6 A7 A8 A9 A10 A6 0.29693 A7 0.00207 3.65780 A8 -0.00256 -3.70014 4.64855 A9 -0.00135 -0.07059 0.05149 0.26908 A10 -0.00062 -0.10101 0.60450 0.04690 0.89297 A11 0.00018 -0.00933 0.00782 -0.01293 -0.00936 A12 -0.00157 0.04899 0.05731 0.00781 0.07267 A13 0.00002 0.00670 -0.00625 0.00029 0.00045 A14 -0.00029 -0.00350 0.01801 0.00015 0.01149 D1 0.00044 -0.00814 0.06463 0.00400 -0.01500 D2 0.00031 0.00669 -0.05710 -0.00422 0.01469 D3 0.00097 -0.00318 0.05700 0.00084 0.05495 D4 -0.01092 -0.00006 -0.02054 -0.03338 -0.03082 D5 -0.00887 0.00041 -0.01070 0.00068 -0.00424 D6 -0.00185 -0.06440 0.07463 0.09226 -0.10718 D7 -0.00074 0.06372 0.16918 -0.06397 0.30243 D8 0.00054 -0.13234 0.14276 -0.01159 -0.06790 D9 0.00060 0.16072 -0.24902 0.07335 -0.09060 D10 0.00001 -0.00427 0.00830 -0.00521 0.00837 D11 -0.00039 -0.00983 0.23137 -0.00150 0.22554 D12 0.00033 -0.00502 0.00318 0.00251 0.01509 D13 0.00015 -0.00387 0.05012 0.00324 0.04998 A11 A12 A13 A14 D1 A11 0.29566 A12 0.15188 0.40820 A13 0.00323 0.02615 0.27187 A14 -0.01830 -0.01308 0.11970 0.27674 D1 -0.00143 -0.00057 -0.00019 0.00056 0.15063 D2 0.00124 0.00021 0.00032 -0.00002 -0.12193 D3 -0.00007 -0.00101 -0.00013 -0.00016 -0.01009 D4 0.00020 0.00185 0.00019 0.00011 -0.07571 D5 0.00013 -0.00127 0.00039 0.00017 0.01719 D6 -0.00672 0.03556 0.00653 0.00056 -0.00029 D7 0.00581 -0.01956 -0.00771 0.00129 0.07802 D8 0.01623 -0.00059 0.00040 0.00133 0.00149 D9 -0.02367 0.03204 0.00149 0.00015 0.00086 D10 0.01564 0.01725 0.00020 0.00040 -0.00024 D11 -0.01023 0.06810 -0.00163 0.01379 0.00176 D12 0.00420 -0.00134 -0.00500 -0.00112 -0.00074 D13 0.00578 0.01870 0.00203 0.00501 -0.00109 D2 D3 D4 D5 D6 D2 0.12154 D3 0.00008 0.14450 D4 0.05592 -0.13782 0.41584 D5 -0.00029 0.04828 -0.06854 0.09487 D6 0.00023 -0.00011 0.00046 0.00075 0.50898 D7 -0.07748 0.05858 -0.28560 -0.00347 -0.51284 D8 -0.00140 -0.00046 -0.00091 -0.00006 0.16164 D9 -0.00036 0.01921 -0.02249 -0.00110 0.18095 D10 0.00030 -0.00072 0.00143 -0.00075 -0.00150 D11 -0.00149 0.02287 -0.02304 -0.00252 0.00214 D12 0.00115 -0.00020 0.00131 -0.00022 -0.00597 D13 0.00103 -0.00061 0.00114 0.00059 -0.00201 D7 D8 D9 D10 D11 D7 0.93448 D8 -0.15940 0.24130 D9 -0.14737 -0.12517 0.28874 D10 0.00390 0.00227 -0.00202 0.10204 D11 0.10490 0.00561 0.02709 -0.09503 0.26371 D12 0.00459 -0.00210 -0.00046 -0.03188 0.03179 D13 0.01975 -0.00094 0.01568 -0.04186 0.09121 D12 D13 D12 0.09056 D13 -0.01474 0.10354 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 116.46653 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.67704 0.00088 0.00039 0.00014 0.00053 4.67756 B2 2.03964 -0.00453 -0.00913 -0.00082 -0.00995 2.02969 B3 2.04961 -0.00092 -0.00209 -0.00018 -0.00227 2.04734 B4 2.04704 0.00028 0.00068 0.00006 0.00074 2.04778 B5 2.01094 0.00611 0.01172 0.00104 0.01277 2.02371 B6 2.48984 -0.00049 0.00020 0.00001 0.00021 2.49005 B7 2.04048 -0.00341 -0.00695 -0.00062 -0.00757 2.03291 B8 4.13595 0.00150 0.00361 0.00018 0.00379 4.13973 B9 2.99929 -0.00024 0.00039 -0.00016 0.00023 2.99952 B10 2.05115 -0.00162 -0.00351 -0.00031 -0.00382 2.04733 B11 2.83986 0.00021 0.00008 0.00004 0.00013 2.83999 B12 2.04098 -0.00363 -0.00742 -0.00067 -0.00808 2.03290 B13 2.48989 -0.00006 0.00015 0.00000 0.00016 2.49005 B14 2.03742 -0.00354 -0.00707 -0.00064 -0.00771 2.02971 B15 2.01162 0.00578 0.01110 0.00099 0.01209 2.02371 A1 2.65577 0.00016 0.00061 0.00005 0.00067 2.65643 A2 1.56884 -0.00004 0.00044 -0.00003 0.00041 1.56925 A3 2.37618 -0.00030 -0.00003 -0.00015 -0.00018 2.37600 A4 1.59881 -0.00008 -0.00051 -0.00005 -0.00056 1.59824 A5 0.53719 -0.00074 -0.00003 -0.00003 -0.00007 0.53712 A6 2.09292 -0.00014 -0.00042 -0.00004 -0.00046 2.09246 A7 2.38884 0.00186 0.00056 0.00013 0.00070 2.38954 A8 1.90257 0.00205 -0.00029 0.00004 -0.00025 1.90232 A9 1.89106 0.00004 0.00013 0.00004 0.00018 1.89124 A10 1.90235 0.00287 -0.00010 0.00006 -0.00005 1.90231 A11 2.03788 0.00008 0.00037 0.00002 0.00039 2.03826 A12 2.13927 0.00087 -0.00014 0.00005 -0.00009 2.13919 A13 2.13100 0.00009 0.00060 0.00004 0.00064 2.13163 A14 2.12912 -0.00014 -0.00051 -0.00005 -0.00056 2.12856 D1 2.79742 -0.00047 0.00049 -0.00030 0.00019 2.79762 D2 0.76166 0.00000 -0.00017 -0.00017 -0.00033 0.76133 D3 -0.49103 -0.00020 0.00025 -0.00011 0.00013 -0.49090 D4 2.50067 0.00059 -0.00032 0.00017 -0.00015 2.50052 D5 2.96197 0.00035 -0.00050 0.00028 -0.00022 2.96175 D6 1.36501 0.00057 -0.00048 0.00032 -0.00016 1.36484 D7 1.38645 0.00159 -0.00035 0.00026 -0.00009 1.38636 D8 1.12418 -0.00008 0.00018 -0.00009 0.00009 1.12427 D9 -0.98503 -0.00100 -0.00041 -0.00015 -0.00056 -0.98559 D10 -1.58095 0.00012 0.00034 0.00000 0.00034 -1.58061 D11 1.38633 0.00189 -0.00022 0.00027 0.00005 1.38638 D12 -2.97978 -0.00060 0.00033 -0.00026 0.00006 -2.97971 D13 0.17690 -0.00047 0.00063 -0.00034 0.00028 0.17718 Item Value Threshold Pt 38 Converged? Maximum Force 0.006111 0.000450 NO RMS Force 0.001962 0.000300 NO Maximum Displacement 0.012765 0.001800 NO RMS Displacement 0.003869 0.001200 NO Predicted change in energy=-1.265102D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.475259( 1) 3 3 H 2 1.074064( 2) 1 152.202( 16) 4 4 H 1 1.083408( 3) 2 89.912( 17) 3 160.292( 30) 0 5 5 H 1 1.083638( 4) 2 136.135( 18) 3 43.621( 31) 0 6 6 H 2 1.070900( 5) 1 91.573( 19) 4 -28.127( 32) 0 7 7 C 2 1.317678( 6) 1 30.775( 20) 4 143.269( 33) 0 8 8 H 7 1.075769( 7) 2 119.889( 21) 1 169.696( 34) 0 9 9 H 1 2.190652( 8) 7 136.910( 22) 2 78.200( 35) 0 10 10 C 1 1.587278( 9) 7 108.995( 23) 2 79.432( 36) 0 11 11 H 10 1.083401( 10) 1 108.360( 24) 7 64.416( 37) 0 12 12 C 10 1.502858( 11) 1 108.994( 25) 7 -56.470( 38) 0 13 13 H 12 1.075765( 12) 10 116.784( 26) 1 -90.562( 39) 0 14 14 C 12 1.317675( 13) 10 122.566( 27) 1 79.434( 40) 0 15 15 H 14 1.074074( 14) 12 122.133( 28) 10 -170.725( 41) 0 16 16 H 14 1.070900( 15) 12 121.958( 29) 10 10.152( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.475259 3 1 0 0.500891 0.000000 3.425375 4 1 0 -1.019942 -0.365361 0.001672 5 1 0 0.543605 -0.518051 -0.781273 6 1 0 -1.058964 0.156716 2.504648 7 6 0 0.644677 -0.197371 1.343132 8 1 0 1.709676 -0.348946 1.352065 9 1 0 -0.518957 1.690898 -1.292480 10 6 0 -0.024928 1.550619 -0.338246 11 1 0 0.997663 1.895747 -0.432856 12 6 0 -0.739477 2.280331 0.764261 13 1 0 -1.801507 2.409271 0.651407 14 6 0 -0.159784 2.578645 1.909352 15 1 0 -0.711605 2.967342 2.744842 16 1 0 0.894078 2.460855 2.058776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.475259 0.000000 3 H 3.461804 1.074064 0.000000 4 H 1.083408 2.700445 3.764062 0.000000 5 H 1.083638 3.341988 4.238642 1.755277 0.000000 6 H 2.723826 1.070900 1.818088 2.557142 3.717636 7 C 1.502853 1.317678 2.096513 2.144456 2.150848 8 H 2.207450 2.075168 2.425189 3.045430 2.437098 9 H 2.190652 4.162248 5.114429 2.480729 2.503962 10 C 1.587278 3.212608 4.104357 2.185538 2.190639 11 H 2.185532 3.611969 4.327423 3.061397 2.480722 12 C 2.516114 2.945208 3.717519 2.767650 3.444694 13 H 3.078042 3.518018 4.335957 2.954925 4.015138 14 C 3.212564 2.644842 3.063368 3.611964 4.162180 15 H 4.104346 3.063360 3.276948 4.327466 5.114392 16 H 3.330727 2.651158 2.842181 3.985303 4.130689 6 7 8 9 10 6 H 0.000000 7 C 2.092101 0.000000 8 H 3.041301 1.075769 0.000000 9 H 4.130800 3.444714 4.015144 0.000000 10 C 3.330802 2.516122 3.078043 1.083654 0.000000 11 H 3.985333 2.767648 2.954920 1.755292 1.083401 12 C 2.764192 2.896546 3.641011 2.150871 1.502858 13 H 3.009963 3.641000 4.519634 2.437148 2.207471 14 C 2.651158 2.945169 3.517988 3.341980 2.475221 15 H 2.842176 3.717485 4.335920 4.238678 3.461800 16 H 3.053232 2.764147 3.009921 3.717582 2.723750 11 12 13 14 15 11 H 0.000000 12 C 2.144446 0.000000 13 H 3.045437 1.075765 0.000000 14 C 2.700366 1.317675 2.075179 0.000000 15 H 3.763998 2.096536 2.425242 1.074074 0.000000 16 H 2.557012 2.092094 3.041303 1.070900 1.818085 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2023 C2-C1-H4= 89.9116 C2-C1-H5=136.1348 H4-C1-H5=108.1892 C1-C2-H6= 91.5726 H3-C2-H6=115.9048 C1-C2-C7= 30.775 H3-C2-C7=122.1319 H6-C2-C7=121.958 C2-C7-H8=119.8892 C2-C1-H9=126.1569 H4-C1-H9= 92.1888 H5-C1-H9= 93.5817 C2-C1-C10=102.304 H4-C1-C10=108.3601 H5-C1-C10=108.7395 H9-C1-C10= 27.9336 C1-C10-H11=108.3601 C1-C10-C12=108.9942 H11-C10-C12=110.9873 C10-C12-H13=116.784 C10-C12-C14=122.5663 H13-C12-C14=119.8909 C12-C14-H15=122.1335 C12-C14-H16=121.9576 H15-C14-H16=115.9036 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764214 1.222720 0.213762 2 6 0 -1.288305 -1.194923 0.298844 3 1 0 -1.631895 -2.108943 -0.148511 4 1 0 -0.816196 1.270323 1.294875 5 1 0 -1.237764 2.111159 -0.187107 6 1 0 -0.846890 -1.286516 1.270231 7 6 0 -1.416453 -0.029177 -0.301897 8 1 0 -1.862891 0.024061 -1.279208 9 1 0 1.238081 2.111010 0.187080 10 6 0 0.764402 1.222611 -0.213770 11 1 0 0.816389 1.270160 -1.294878 12 6 0 1.416456 -0.029373 0.301927 13 1 0 1.862888 0.023788 1.279241 14 6 0 1.288117 -1.195075 -0.298853 15 1 0 1.631571 -2.109188 0.148442 16 1 0 0.846690 -1.286554 -1.270244 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5875543 3.7239034 2.3509452 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7506030545 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.672566688 A.U. after 13 cycles Convg = 0.2050D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.05D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000968569 0.002374651 0.000851324 2 6 0.002703179 -0.016416188 0.002956572 3 1 0.000346443 -0.002567213 0.000220531 4 1 -0.000106359 0.000225516 0.000226646 5 1 -0.000250646 0.000069286 0.000034073 6 1 0.000323132 -0.000869158 0.000468261 7 6 0.001015132 -0.002562520 -0.000001526 8 1 0.000068893 -0.000556658 -0.000248847 9 1 0.000253374 -0.000047520 0.000083127 10 6 0.000877842 -0.001796637 0.001805862 11 1 0.000094918 -0.000107875 0.000303256 12 6 -0.000973853 0.002316222 -0.001123105 13 1 -0.000050330 0.000402699 -0.000461601 14 6 -0.002670027 0.016136333 -0.004268957 15 1 -0.000325919 0.002417773 -0.000891758 16 1 -0.000337209 0.000981289 0.000046141 ------------------------------------------------------------------- Cartesian Forces: Max 0.016416188 RMS 0.003587577 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.011525( 1) 3 H 2 0.000357( 2) 1 -0.000413( 16) 4 H 1 0.000024( 3) 2 -0.000464( 17) 3 -0.002604( 30) 0 5 H 1 -0.000183( 4) 2 0.000290( 18) 3 0.000174( 31) 0 6 H 2 -0.000434( 5) 1 0.000972( 19) 4 0.001644( 32) 0 7 C 2 -0.014059( 6) 1 -0.020943( 20) 4 0.001469( 33) 0 8 H 7 0.000145( 7) 2 0.000607( 21) 1 0.000910( 34) 0 9 H 1 -0.000146( 8) 7 -0.000502( 22) 2 0.000547( 35) 0 10 C 1 0.020911( 9) 7 0.095823( 23) 2 0.036627( 36) 0 11 H 10 0.000029( 10) 1 -0.000389( 24) 7 -0.000534( 37) 0 12 C 10 0.007963( 11) 1 0.095153( 25) 7 -0.019691( 38) 0 13 H 12 0.000146( 12) 10 -0.000422( 26) 1 -0.001016( 39) 0 14 C 12 -0.001488( 13) 10 0.026705( 27) 1 0.038942( 40) 0 15 H 14 0.000349( 14) 12 -0.001334( 28) 10 -0.004278( 41) 0 16 H 14 -0.000433( 15) 12 0.000819( 29) 10 0.001464( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.095822848 RMS 0.023657773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 38 Step number 4 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28727 B2 0.00099 0.39531 B3 0.00151 -0.00008 0.37225 B4 0.00685 0.00027 0.00404 0.37217 B5 -0.00191 0.00329 0.00064 -0.00015 0.40341 B6 -0.18083 0.00358 0.00431 -0.00713 0.00871 B7 0.00008 0.00125 -0.00028 0.00117 -0.00014 B8 0.00076 0.00009 0.00042 0.00060 0.00010 B9 0.03202 0.00050 0.00555 0.00475 -0.00340 B10 -0.00012 0.00003 -0.00090 0.00083 -0.00003 B11 -0.00666 0.00007 0.00007 -0.00067 0.00089 B12 -0.00010 -0.00006 0.00040 0.00007 0.00007 B13 0.00449 -0.00020 0.00040 -0.00011 0.00166 B14 0.00012 0.00015 0.00003 0.00002 0.00027 B15 0.00093 0.00027 -0.00003 -0.00002 -0.00012 A1 0.00936 0.00060 0.00101 0.00111 -0.02127 A2 0.01009 -0.00090 -0.00353 -0.01649 0.00221 A3 0.08034 0.00220 -0.00742 0.00072 -0.00015 A4 0.00063 -0.02274 0.00136 -0.00060 -0.00132 A5 0.42878 -0.03492 0.02869 -0.00809 0.03594 A6 -0.00652 -0.00182 -0.00398 0.00117 0.00531 A7 -0.00680 -0.00026 0.00311 0.00263 -0.00055 A8 0.07525 0.00130 -0.01159 -0.01203 -0.00809 A9 -0.00242 0.00014 0.00387 -0.00067 -0.00023 A10 0.03367 0.00191 -0.00329 0.00539 -0.01265 A11 0.00028 0.00015 0.00105 -0.00013 0.00005 A12 -0.00163 0.00063 -0.00017 0.00030 0.00104 A13 0.00012 -0.00011 0.00006 0.00002 -0.00011 A14 0.00033 -0.00027 -0.00023 0.00005 -0.00010 D1 -0.00228 0.00052 0.01339 0.00403 -0.00246 D2 0.00281 -0.00013 -0.01416 -0.00418 0.00040 D3 0.01171 0.00184 -0.00221 -0.00048 -0.00886 D4 -0.00712 -0.00247 -0.00693 0.01059 0.01232 D5 -0.00280 -0.00050 -0.00008 0.00046 0.00085 D6 -0.00022 -0.00006 -0.00067 -0.00011 -0.00015 D7 0.05146 0.00191 0.01301 -0.01390 -0.01680 D8 -0.00145 -0.00003 0.00065 0.00014 -0.00010 D9 0.00076 0.00069 -0.00160 0.00064 -0.00560 D10 0.00062 0.00014 -0.00055 0.00024 -0.00058 D11 0.00061 0.00067 -0.00108 -0.00041 -0.00333 D12 -0.00041 -0.00018 0.00002 0.00035 -0.00063 D13 0.00080 0.00030 0.00011 0.00017 0.00019 B6 B7 B8 B9 B10 B6 0.84982 B7 0.01252 0.38888 B8 -0.00004 0.00036 0.22409 B9 -0.03297 0.00027 -0.10871 0.34031 B10 0.00070 0.00040 -0.00041 0.00889 0.37227 B11 0.00940 -0.00022 -0.00565 0.04263 0.00502 B12 -0.00011 -0.00006 0.00088 0.00029 -0.00028 B13 -0.00418 -0.00004 -0.00037 -0.00560 0.00142 B14 -0.00036 -0.00006 -0.00035 0.00128 -0.00008 B15 0.00093 0.00007 0.00007 -0.00345 0.00064 A1 0.02806 -0.00212 0.00003 -0.00041 0.00006 A2 0.02622 0.00452 0.00037 -0.00913 -0.00020 A3 -0.09311 -0.00111 0.00184 -0.02909 0.00006 A4 0.03996 0.00531 0.00013 0.00576 -0.00021 A5 -0.14363 0.05008 0.00010 0.01707 0.00157 A6 0.01374 0.00459 -0.00038 0.00002 -0.00093 A7 0.00137 -0.00111 0.63876 -0.19960 0.02445 A8 -0.07283 0.00240 -0.62181 0.35802 -0.03000 A9 0.00089 0.00090 0.00355 0.03102 -0.00336 A10 -0.03485 -0.00025 0.00631 0.20447 -0.00899 A11 0.00008 0.00002 0.00054 -0.00107 0.00391 A12 0.00312 0.00058 -0.00280 0.04702 -0.00454 A13 -0.00049 0.00025 -0.00001 0.00100 0.00070 A14 -0.00099 0.00030 0.00003 0.00427 0.00155 D1 0.00221 0.00030 0.00219 -0.02158 0.00049 D2 0.00075 -0.00062 -0.00160 0.02246 -0.00047 D3 -0.01404 -0.00107 0.00098 0.01187 0.00016 D4 0.02526 0.00208 0.00026 -0.03651 -0.00457 D5 0.00169 0.00304 -0.00042 -0.00038 0.00069 D6 0.00018 0.00043 -0.02800 0.01544 -0.02740 D7 -0.05189 -0.00078 0.02734 0.05641 0.02986 D8 0.00065 0.00003 0.00741 -0.02194 -0.00417 D9 0.00957 0.00022 -0.01239 -0.00729 -0.01466 D10 -0.00106 0.00008 0.00006 0.00036 0.00068 D11 0.00052 0.00059 -0.00034 0.06646 -0.00066 D12 0.00168 0.00006 0.00048 0.00190 -0.00153 D13 -0.00189 0.00042 0.00023 0.01090 -0.00176 B11 B12 B13 B14 B15 B11 0.31860 B12 0.00463 0.38889 B13 0.01857 0.00740 0.72735 B14 -0.00048 0.00125 0.00600 0.39529 B15 -0.00003 -0.00014 0.00514 0.00329 0.40341 A1 0.00007 0.00023 -0.00053 -0.00007 0.00002 A2 -0.00017 -0.00017 -0.00112 -0.00007 -0.00006 A3 -0.00251 -0.00040 -0.00155 -0.00018 -0.00031 A4 0.00052 0.00034 -0.00100 -0.00023 -0.00008 A5 -0.00989 -0.00121 0.00606 -0.00062 0.00050 A6 0.00011 -0.00004 -0.00074 -0.00018 0.00006 A7 0.05415 0.00307 0.00692 0.00328 -0.00117 A8 -0.03090 -0.00422 -0.00554 -0.00154 -0.01159 A9 -0.02703 -0.00229 0.00340 0.00031 -0.00147 A10 0.01125 -0.00057 -0.01105 0.00017 -0.00970 A11 0.03531 -0.00393 -0.04245 0.00170 -0.00507 A12 0.06360 -0.02498 0.00662 0.00812 -0.01536 A13 0.00562 -0.00221 0.04001 0.00074 -0.02171 A14 -0.00116 0.00538 0.04157 -0.02282 -0.00051 D1 -0.00169 -0.00055 -0.00049 -0.00019 -0.00046 D2 0.00160 0.00060 0.00106 0.00009 0.00011 D3 0.00126 0.00046 -0.00187 0.00038 0.00023 D4 0.00472 -0.00080 0.00152 -0.00032 0.00048 D5 -0.00054 -0.00007 0.00060 -0.00011 0.00056 D6 0.04773 -0.00206 0.01043 0.00197 0.00042 D7 -0.05551 0.00260 -0.00846 -0.00121 -0.00479 D8 0.03473 0.00390 -0.00160 -0.00081 0.00183 D9 -0.00066 -0.00527 0.01792 0.00293 -0.00715 D10 0.00638 -0.00378 -0.00389 0.00078 -0.00166 D11 0.02379 0.00280 0.01409 0.00061 -0.01443 D12 0.00042 -0.00026 -0.00023 0.00060 -0.00050 D13 0.00824 -0.00049 0.00047 -0.00019 -0.00759 A1 A2 A3 A4 A5 A1 0.26810 A2 0.00092 0.27291 A3 0.00605 0.03716 0.27773 A4 0.11801 0.00111 -0.00087 0.27640 A5 -0.17154 0.19183 -0.07544 0.14553 2.49365 A6 -0.00365 -0.01996 0.00665 0.01816 -0.27162 A7 -0.00048 0.00005 -0.00766 -0.00020 -0.01161 A8 0.00113 0.02585 0.07366 0.01643 0.01162 A9 0.00021 -0.00731 0.00635 -0.00042 -0.01157 A10 0.00088 0.00783 -0.02267 0.01962 -0.08320 A11 0.00013 -0.00089 0.00023 0.00031 -0.00303 A12 0.00106 -0.00099 -0.00246 0.00005 -0.01170 A13 0.00048 -0.00003 -0.00056 -0.00009 -0.00170 A14 -0.00029 -0.00004 -0.00007 -0.00063 0.00046 D1 0.00480 -0.07808 -0.00359 0.00755 -0.02137 D2 0.00129 0.07663 0.00139 0.00083 0.00512 D3 -0.00472 -0.00212 -0.00260 -0.00690 -0.00388 D4 -0.00005 0.09137 -0.02883 -0.00145 0.12122 D5 -0.00621 -0.00046 0.00091 0.00129 0.01540 D6 -0.00008 -0.00210 0.00208 -0.00011 0.00387 D7 -0.00160 -0.01826 0.09026 0.01945 -0.08916 D8 -0.00003 0.00258 0.00000 -0.00019 -0.00051 D9 -0.00307 0.00453 -0.00462 0.00304 0.00190 D10 -0.00044 0.00010 -0.00089 -0.00020 -0.00077 D11 -0.00048 0.00018 -0.00084 0.00458 -0.02125 D12 0.00000 0.00026 -0.00169 0.00100 0.00164 D13 -0.00009 -0.00057 -0.00156 -0.00024 0.00353 A6 A7 A8 A9 A10 A6 0.29714 A7 0.00207 3.60920 A8 -0.00258 -3.65145 4.60091 A9 -0.00135 -0.07065 0.05155 0.26914 A10 -0.00063 -0.10087 0.60559 0.04697 0.89393 A11 0.00018 -0.00923 0.00772 -0.01293 -0.00939 A12 -0.00158 0.04907 0.05758 0.00788 0.07265 A13 0.00002 0.00671 -0.00628 0.00029 0.00046 A14 -0.00029 -0.00344 0.01815 0.00018 0.01156 D1 0.00042 -0.00813 0.06465 0.00402 -0.01501 D2 0.00032 0.00669 -0.05713 -0.00424 0.01471 D3 0.00097 -0.00318 0.05760 0.00084 0.05563 D4 -0.01090 -0.00007 -0.02111 -0.03340 -0.03149 D5 -0.00891 0.00040 -0.01078 0.00069 -0.00432 D6 -0.00184 -0.06301 0.07347 0.09199 -0.10681 D7 -0.00074 0.06233 0.17156 -0.06369 0.30341 D8 0.00054 -0.13256 0.14298 -0.01161 -0.06791 D9 0.00063 0.16071 -0.24848 0.07334 -0.08999 D10 0.00001 -0.00425 0.00836 -0.00520 0.00846 D11 -0.00038 -0.00986 0.23269 -0.00154 0.22662 D12 0.00033 -0.00502 0.00320 0.00252 0.01510 D13 0.00016 -0.00387 0.05073 0.00324 0.05049 A11 A12 A13 A14 D1 A11 0.29589 A12 0.15199 0.40839 A13 0.00332 0.02628 0.27173 A14 -0.01834 -0.01299 0.11960 0.27659 D1 -0.00143 -0.00057 -0.00020 0.00056 0.15058 D2 0.00124 0.00020 0.00033 -0.00002 -0.12199 D3 -0.00008 -0.00101 -0.00013 -0.00016 -0.01006 D4 0.00020 0.00186 0.00019 0.00011 -0.07568 D5 0.00013 -0.00129 0.00040 0.00018 0.01718 D6 -0.00672 0.03544 0.00653 0.00057 -0.00028 D7 0.00579 -0.01935 -0.00774 0.00132 0.07807 D8 0.01625 -0.00066 0.00041 0.00131 0.00148 D9 -0.02371 0.03244 0.00145 0.00022 0.00083 D10 0.01565 0.01730 0.00020 0.00041 -0.00024 D11 -0.01027 0.06864 -0.00167 0.01393 0.00177 D12 0.00421 -0.00134 -0.00500 -0.00114 -0.00074 D13 0.00579 0.01896 0.00201 0.00515 -0.00110 D2 D3 D4 D5 D6 D2 0.12160 D3 0.00008 0.14468 D4 0.05597 -0.13802 0.41605 D5 -0.00030 0.04828 -0.06852 0.09498 D6 0.00022 -0.00011 0.00047 0.00074 0.51409 D7 -0.07754 0.05924 -0.28634 -0.00353 -0.51794 D8 -0.00139 -0.00046 -0.00090 -0.00007 0.16121 D9 -0.00033 0.01927 -0.02251 -0.00108 0.18053 D10 0.00030 -0.00073 0.00145 -0.00076 -0.00149 D11 -0.00149 0.02301 -0.02318 -0.00254 0.00215 D12 0.00115 -0.00020 0.00131 -0.00023 -0.00595 D13 0.00103 -0.00066 0.00119 0.00060 -0.00200 D7 D8 D9 D10 D11 D7 0.94100 D8 -0.15897 0.24114 D9 -0.14677 -0.12504 0.28817 D10 0.00391 0.00225 -0.00203 0.10213 D11 0.10545 0.00563 0.02731 -0.09506 0.26506 D12 0.00459 -0.00211 -0.00045 -0.03185 0.03177 D13 0.01985 -0.00095 0.01574 -0.04185 0.09178 D12 D13 D12 0.09045 D13 -0.01468 0.10375 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 105.18288 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.67756 0.00000 -0.00021 0.00035 0.00014 4.67770 B2 2.02969 0.00005 0.00189 -0.00189 0.00000 2.02968 B3 2.04734 0.00001 0.00043 -0.00043 0.00000 2.04734 B4 2.04778 0.00000 -0.00015 0.00015 0.00001 2.04779 B5 2.02371 -0.00005 -0.00243 0.00254 0.00011 2.02382 B6 2.49005 -0.00001 -0.00002 0.00000 -0.00002 2.49003 B7 2.03291 0.00004 0.00143 -0.00144 -0.00001 2.03290 B8 4.13973 -0.00002 -0.00056 0.00037 -0.00019 4.13954 B9 2.99952 -0.00001 0.00017 -0.00045 -0.00028 2.99924 B10 2.04733 0.00002 0.00072 -0.00072 0.00000 2.04733 B11 2.83999 0.00000 -0.00006 0.00011 0.00005 2.84004 B12 2.03290 0.00004 0.00153 -0.00153 0.00000 2.03290 B13 2.49005 0.00000 -0.00001 -0.00001 -0.00002 2.49002 B14 2.02971 0.00004 0.00146 -0.00147 -0.00001 2.02970 B15 2.02371 -0.00005 -0.00230 0.00240 0.00010 2.02381 A1 2.65643 0.00000 -0.00013 0.00014 0.00001 2.65644 A2 1.56925 0.00000 0.00000 -0.00010 -0.00010 1.56915 A3 2.37600 0.00000 0.00019 -0.00039 -0.00021 2.37579 A4 1.59824 0.00000 0.00011 -0.00012 0.00000 1.59824 A5 0.53712 0.00000 0.00004 -0.00009 -0.00004 0.53708 A6 2.09246 0.00000 0.00009 -0.00009 0.00000 2.09246 A7 2.38954 -0.00001 -0.00022 0.00034 0.00012 2.38966 A8 1.90232 0.00001 -0.00002 0.00011 0.00009 1.90241 A9 1.89124 0.00000 -0.00006 0.00011 0.00004 1.89129 A10 1.90231 0.00000 -0.00006 0.00015 0.00009 1.90240 A11 2.03826 0.00000 -0.00006 0.00004 -0.00002 2.03824 A12 2.13919 0.00001 -0.00005 0.00014 0.00009 2.13928 A13 2.13163 0.00000 -0.00011 0.00010 -0.00001 2.13162 A14 2.12856 0.00000 0.00011 -0.00011 0.00000 2.12856 D1 2.79762 0.00000 0.00032 -0.00077 -0.00045 2.79716 D2 0.76133 0.00000 0.00022 -0.00041 -0.00019 0.76114 D3 -0.49090 0.00000 0.00012 -0.00031 -0.00019 -0.49109 D4 2.50052 0.00000 -0.00018 0.00046 0.00028 2.50080 D5 2.96175 0.00000 -0.00030 0.00076 0.00045 2.96220 D6 1.36484 0.00000 -0.00034 0.00084 0.00050 1.36535 D7 1.38636 0.00000 -0.00029 0.00069 0.00041 1.38677 D8 1.12427 0.00000 0.00009 -0.00023 -0.00015 1.12413 D9 -0.98559 0.00002 0.00022 -0.00039 -0.00016 -0.98576 D10 -1.58061 0.00000 -0.00003 0.00000 -0.00003 -1.58064 D11 1.38638 0.00000 -0.00031 0.00072 0.00041 1.38679 D12 -2.97971 0.00000 0.00029 -0.00069 -0.00040 -2.98011 D13 0.17718 0.00000 0.00037 -0.00093 -0.00056 0.17662 Item Value Threshold Pt 38 Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000559 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in energy=-7.559492D-08 Optimization completed. -- Optimized point # 38 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4753 -DE/DX = 0.0115 ! ! B2 1.0741 -DE/DX = 0.0004 ! ! B3 1.0834 -DE/DX = 0.0 ! ! B4 1.0836 -DE/DX = -0.0002 ! ! B5 1.071 -DE/DX = -0.0004 ! ! B6 1.3177 -DE/DX = -0.0141 ! ! B7 1.0758 -DE/DX = 0.0001 ! ! B8 2.1906 -DE/DX = -0.0001 ! ! B9 1.5871 -DE/DX = 0.0209 ! ! B10 1.0834 -DE/DX = 0.0 ! ! B11 1.5029 -DE/DX = 0.008 ! ! B12 1.0758 -DE/DX = 0.0001 ! ! B13 1.3177 -DE/DX = -0.0015 ! ! B14 1.0741 -DE/DX = 0.0003 ! ! B15 1.071 -DE/DX = -0.0004 ! ! A1 152.203 -DE/DX = -0.0004 ! ! A2 89.9059 -DE/DX = -0.0005 ! ! A3 136.123 -DE/DX = 0.0003 ! ! A4 91.5723 -DE/DX = 0.001 ! ! A5 30.7726 -DE/DX = -0.0209 ! ! A6 119.8891 -DE/DX = 0.0006 ! ! A7 136.9172 -DE/DX = -0.0005 ! ! A8 109.0001 -DE/DX = 0.0958 ! ! A9 108.3627 -DE/DX = -0.0004 ! ! A10 108.9994 -DE/DX = 0.0952 ! ! A11 116.7828 -DE/DX = -0.0004 ! ! A12 122.5715 -DE/DX = 0.0267 ! ! A13 122.133 -DE/DX = -0.0013 ! ! A14 121.9574 -DE/DX = 0.0008 ! ! D1 160.2656 -DE/DX = -0.0026 ! ! D2 43.6104 -DE/DX = 0.0002 ! ! D3 -28.1376 -DE/DX = 0.0016 ! ! D4 143.2854 -DE/DX = 0.0015 ! ! D5 169.7217 -DE/DX = 0.0009 ! ! D6 78.2286 -DE/DX = 0.0005 ! ! D7 79.4558 -DE/DX = 0.0366 ! ! D8 64.4078 -DE/DX = -0.0005 ! ! D9 -56.4798 -DE/DX = -0.0197 ! ! D10 -90.5642 -DE/DX = -0.001 ! ! D11 79.4572 -DE/DX = 0.0389 ! ! D12 -170.7478 -DE/DX = -0.0043 ! ! D13 10.1196 -DE/DX = 0.0015 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.26924 NET REACTION COORDINATE UP TO THIS POINT = 3.79482 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 4 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.476544( 1) 3 3 H 2 1.074262( 2) 1 152.209( 16) 4 4 H 1 1.083497( 3) 2 89.812( 17) 3 159.826( 30) 0 5 5 H 1 1.083677( 4) 2 135.933( 18) 3 43.422( 31) 0 6 6 H 2 1.070922( 5) 1 91.568( 19) 4 -28.322( 32) 0 7 7 C 2 1.317465( 6) 1 30.733( 20) 4 143.544( 33) 0 8 8 H 7 1.075952( 7) 2 119.891( 21) 1 170.147( 34) 0 9 9 H 1 2.188671( 8) 7 137.026( 22) 2 78.689( 35) 0 10 10 C 1 1.584657( 9) 7 109.085( 23) 2 79.831( 36) 0 11 11 H 10 1.083522( 10) 1 108.401( 24) 7 64.277( 37) 0 12 12 C 10 1.503306( 11) 1 109.084( 25) 7 -56.622( 38) 0 13 13 H 12 1.075964( 12) 10 116.759( 26) 1 -90.605( 39) 0 14 14 C 12 1.317466( 13) 10 122.658( 27) 1 79.832( 40) 0 15 15 H 14 1.074208( 14) 12 122.120( 28) 10 -171.123( 41) 0 16 16 H 14 1.070918( 15) 12 121.954( 29) 10 9.596( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.476544 3 1 0 0.500878 0.000000 3.426891 4 1 0 -1.017019 -0.373666 0.003562 5 1 0 0.547423 -0.518068 -0.778646 6 1 0 -1.059716 0.151717 2.505854 7 6 0 0.646273 -0.188768 1.344108 8 1 0 1.712359 -0.333868 1.352899 9 1 0 -0.529392 1.678735 -1.300721 10 6 0 -0.036388 1.546249 -0.344859 11 1 0 0.983497 1.899782 -0.439028 12 6 0 -0.759235 2.277549 0.751783 13 1 0 -1.821940 2.398574 0.634692 14 6 0 -0.184266 2.594410 1.894029 15 1 0 -0.740903 2.989987 2.723244 16 1 0 0.869702 2.483435 2.047986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.476544 0.000000 3 H 3.463302 1.074262 0.000000 4 H 1.083497 2.699924 3.763352 0.000000 5 H 1.083677 3.341307 4.237583 1.755045 0.000000 6 H 2.724944 1.070922 1.818455 2.557209 3.717452 7 C 1.503305 1.317465 2.096368 2.144245 2.150417 8 H 2.207709 2.075143 2.424994 3.044963 2.436081 9 H 2.188671 4.167269 5.121515 2.480179 2.501607 10 C 1.584657 3.217534 4.111647 2.183829 2.188701 11 H 2.183846 3.616213 4.334446 3.060477 2.480222 12 C 2.515720 2.956090 3.732469 2.766809 3.444567 13 H 3.078223 3.530586 4.352587 2.954918 4.014749 14 C 3.217494 2.665378 3.090316 3.616189 4.167263 15 H 4.111571 3.090278 3.313180 4.334405 5.121471 16 H 3.334378 2.665988 2.864413 3.987783 4.135545 6 7 8 9 10 6 H 0.000000 7 C 2.091885 0.000000 8 H 3.041299 1.075952 0.000000 9 H 4.135582 3.444542 4.014688 0.000000 10 C 3.334439 2.515734 3.078204 1.083641 0.000000 11 H 3.987829 2.766827 2.954900 1.755053 1.083522 12 C 2.772403 2.899831 3.645493 2.150390 1.503306 13 H 3.021688 3.645501 4.524747 2.436118 2.207753 14 C 2.665988 2.956059 3.530556 3.341257 2.476515 15 H 2.864380 3.732392 4.352511 4.237500 3.463232 16 H 3.060916 2.772370 3.021658 3.717370 2.724890 11 12 13 14 15 11 H 0.000000 12 C 2.144261 0.000000 13 H 3.045020 1.075964 0.000000 14 C 2.699877 1.317466 2.075153 0.000000 15 H 3.763252 2.096321 2.424966 1.074208 0.000000 16 H 2.557115 2.091881 3.041305 1.070918 1.818411 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2087 C2-C1-H4= 89.8116 C2-C1-H5=135.9326 H4-C1-H5=108.1588 C1-C2-H6= 91.5683 H3-C2-H6=115.9229 C1-C2-C7= 30.7331 H3-C2-C7=122.1198 H6-C2-C7=121.9537 C2-C7-H8=119.8905 C2-C1-H9=126.4625 H4-C1-H9= 92.2601 H5-C1-H9= 93.5461 C2-C1-C10=102.5695 H4-C1-C10=108.4015 H5-C1-C10=108.7664 H9-C1-C10= 27.956 C1-C10-H11=108.4014 C1-C10-C12=109.0843 H11-C10-C12=110.9329 C10-C12-H13=116.7593 C10-C12-C14=122.6575 H13-C12-C14=119.8903 C12-C14-H15=122.1195 C12-C14-H16=121.9535 H15-C14-H16=115.9234 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763052 1.221846 0.213097 2 6 0 -1.298862 -1.194525 0.298703 3 1 0 -1.650164 -2.106444 -0.147423 4 1 0 -0.816252 1.268296 1.294290 5 1 0 -1.236646 2.110729 -0.186843 6 1 0 -0.855567 -1.288486 1.269030 7 6 0 -1.417764 -0.028862 -0.303631 8 1 0 -1.864989 0.026683 -1.280655 9 1 0 1.236895 2.110555 0.186828 10 6 0 0.763217 1.221756 -0.213100 11 1 0 0.816421 1.268168 -1.294319 12 6 0 1.417765 -0.029027 0.303656 13 1 0 1.864999 0.026423 1.280696 14 6 0 1.298701 -1.194657 -0.298712 15 1 0 1.649876 -2.106588 0.147362 16 1 0 0.855398 -1.288525 -1.269041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911206 3.6999879 2.3426275 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5658625763 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.673470067 A.U. after 10 cycles Convg = 0.3035D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.42D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001033838 0.001940815 0.000983556 2 6 0.002891396 -0.015613391 0.003007278 3 1 0.000296068 -0.002427973 0.000063565 4 1 -0.000080438 0.000222849 0.000229804 5 1 -0.000244883 0.000039938 0.000029873 6 1 0.000279504 -0.000867980 0.000465940 7 6 0.001172528 -0.002754057 -0.000001858 8 1 -0.000045771 -0.000514766 -0.000237516 9 1 0.000233430 -0.000016906 0.000034894 10 6 0.000966507 -0.001329469 0.001793493 11 1 0.000046127 -0.000108273 0.000306953 12 6 -0.001131573 0.002481134 -0.001233261 13 1 0.000076917 0.000363912 -0.000432340 14 6 -0.002846550 0.015368651 -0.004091557 15 1 -0.000287018 0.002235945 -0.000955753 16 1 -0.000292406 0.000979573 0.000036929 ------------------------------------------------------------------- Cartesian Forces: Max 0.015613391 RMS 0.003436691 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.011114( 1) 3 H 2 0.000194( 2) 1 -0.000472( 16) 4 H 1 -0.000001( 3) 2 -0.000471( 17) 3 -0.002497( 30) 0 5 H 1 -0.000164( 4) 2 0.000260( 18) 3 0.000198( 31) 0 6 H 2 -0.000387( 5) 1 0.000965( 19) 4 0.001658( 32) 0 7 C 2 -0.013467( 6) 1 -0.019958( 20) 4 0.001324( 33) 0 8 H 7 0.000022( 7) 2 0.000573( 21) 1 0.000870( 34) 0 9 H 1 -0.000090( 8) 7 -0.000411( 22) 2 0.000550( 35) 0 10 C 1 0.020582( 9) 7 0.091994( 23) 2 0.034927( 36) 0 11 H 10 -0.000019( 10) 1 -0.000362( 24) 7 -0.000537( 37) 0 12 C 10 0.007709( 11) 1 0.091453( 25) 7 -0.019576( 38) 0 13 H 12 0.000012( 12) 10 -0.000412( 26) 1 -0.000968( 39) 0 14 C 12 -0.001370( 13) 10 0.025615( 27) 1 0.037212( 40) 0 15 H 14 0.000234( 14) 12 -0.001296( 28) 10 -0.004044( 41) 0 16 H 14 -0.000384( 15) 12 0.000819( 29) 10 0.001472( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.091994292 RMS 0.022727825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 39 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28670 B2 0.00099 0.39481 B3 0.00151 -0.00008 0.37203 B4 0.00686 0.00027 0.00404 0.37205 B5 -0.00191 0.00328 0.00065 -0.00015 0.40337 B6 -0.18093 0.00361 0.00430 -0.00714 0.00874 B7 0.00009 0.00126 -0.00028 0.00118 -0.00014 B8 0.00078 0.00009 0.00042 0.00060 0.00010 B9 0.03134 0.00050 0.00560 0.00481 -0.00334 B10 -0.00009 0.00004 -0.00090 0.00083 -0.00003 B11 -0.00631 0.00007 0.00009 -0.00067 0.00084 B12 -0.00009 -0.00005 0.00040 0.00007 0.00007 B13 0.00422 -0.00020 0.00039 -0.00010 0.00165 B14 0.00012 0.00014 0.00004 0.00003 0.00025 B15 0.00088 0.00025 -0.00003 -0.00002 -0.00011 A1 0.00923 0.00064 0.00099 0.00110 -0.02127 A2 0.01001 -0.00091 -0.00355 -0.01642 0.00221 A3 0.08019 0.00219 -0.00730 0.00070 -0.00016 A4 0.00052 -0.02273 0.00136 -0.00060 -0.00118 A5 0.42807 -0.03495 0.02874 -0.00804 0.03601 A6 -0.00655 -0.00182 -0.00398 0.00118 0.00530 A7 -0.00683 -0.00026 0.00311 0.00267 -0.00054 A8 0.07442 0.00138 -0.01161 -0.01207 -0.00799 A9 -0.00232 0.00014 0.00390 -0.00067 -0.00023 A10 0.03269 0.00193 -0.00326 0.00546 -0.01247 A11 0.00026 0.00015 0.00106 -0.00013 0.00005 A12 -0.00138 0.00062 -0.00014 0.00031 0.00100 A13 0.00013 -0.00010 0.00006 0.00002 -0.00011 A14 0.00033 -0.00026 -0.00023 0.00005 -0.00010 D1 -0.00251 0.00048 0.01347 0.00401 -0.00239 D2 0.00314 -0.00012 -0.01425 -0.00416 0.00040 D3 0.01132 0.00180 -0.00220 -0.00049 -0.00853 D4 -0.00673 -0.00239 -0.00709 0.01069 0.01191 D5 -0.00286 -0.00047 -0.00010 0.00049 0.00083 D6 -0.00019 -0.00006 -0.00067 -0.00009 -0.00015 D7 0.05017 0.00191 0.01311 -0.01398 -0.01639 D8 -0.00146 -0.00003 0.00064 0.00015 -0.00010 D9 0.00046 0.00070 -0.00159 0.00064 -0.00538 D10 0.00058 0.00014 -0.00056 0.00024 -0.00056 D11 0.00070 0.00071 -0.00106 -0.00039 -0.00327 D12 -0.00042 -0.00017 0.00002 0.00036 -0.00062 D13 0.00075 0.00031 0.00011 0.00017 0.00020 B6 B7 B8 B9 B10 B6 0.85130 B7 0.01252 0.38845 B8 -0.00004 0.00036 0.22445 B9 -0.03228 0.00028 -0.10889 0.34105 B10 0.00067 0.00040 -0.00041 0.00895 0.37198 B11 0.00888 -0.00021 -0.00561 0.04206 0.00502 B12 -0.00011 -0.00006 0.00089 0.00031 -0.00028 B13 -0.00370 -0.00004 -0.00038 -0.00552 0.00142 B14 -0.00035 -0.00005 -0.00035 0.00128 -0.00008 B15 0.00095 0.00007 0.00007 -0.00339 0.00065 A1 0.02827 -0.00213 0.00005 -0.00042 0.00006 A2 0.02648 0.00451 0.00039 -0.00936 -0.00023 A3 -0.09301 -0.00110 0.00187 -0.02937 0.00006 A4 0.04014 0.00532 0.00013 0.00553 -0.00021 A5 -0.14364 0.05015 0.00011 0.01755 0.00159 A6 0.01377 0.00457 -0.00038 0.00006 -0.00095 A7 0.00140 -0.00112 0.63795 -0.19937 0.02461 A8 -0.07191 0.00244 -0.62085 0.35054 -0.03009 A9 0.00074 0.00090 0.00356 0.03105 -0.00326 A10 -0.03409 -0.00023 0.00641 0.19733 -0.00896 A11 0.00008 0.00002 0.00054 -0.00109 0.00391 A12 0.00268 0.00059 -0.00275 0.04553 -0.00459 A13 -0.00046 0.00025 -0.00001 0.00098 0.00070 A14 -0.00095 0.00030 0.00003 0.00416 0.00154 D1 0.00242 0.00032 0.00221 -0.02162 0.00049 D2 0.00036 -0.00063 -0.00161 0.02252 -0.00048 D3 -0.01326 -0.00101 0.00099 0.01115 0.00015 D4 0.02456 0.00198 0.00023 -0.03575 -0.00459 D5 0.00165 0.00295 -0.00042 -0.00032 0.00068 D6 0.00012 0.00043 -0.02656 0.01503 -0.02726 D7 -0.05082 -0.00078 0.02595 0.05347 0.02976 D8 0.00068 0.00003 0.00742 -0.02200 -0.00419 D9 0.00985 0.00020 -0.01246 -0.00695 -0.01462 D10 -0.00099 0.00008 0.00001 0.00035 0.00067 D11 0.00032 0.00058 -0.00037 0.06334 -0.00066 D12 0.00151 0.00006 0.00049 0.00192 -0.00152 D13 -0.00167 0.00040 0.00023 0.01025 -0.00176 B11 B12 B13 B14 B15 B11 0.31814 B12 0.00464 0.38842 B13 0.01823 0.00741 0.72834 B14 -0.00048 0.00126 0.00602 0.39494 B15 -0.00004 -0.00014 0.00519 0.00328 0.40338 A1 0.00008 0.00023 -0.00045 -0.00006 0.00001 A2 -0.00017 -0.00017 -0.00110 -0.00007 -0.00005 A3 -0.00254 -0.00041 -0.00156 -0.00019 -0.00031 A4 0.00051 0.00034 -0.00094 -0.00023 -0.00008 A5 -0.00962 -0.00122 0.00600 -0.00061 0.00048 A6 0.00013 -0.00003 -0.00073 -0.00017 0.00005 A7 0.05391 0.00308 0.00682 0.00326 -0.00117 A8 -0.03124 -0.00421 -0.00599 -0.00151 -0.01140 A9 -0.02703 -0.00228 0.00335 0.00032 -0.00147 A10 0.01089 -0.00054 -0.01132 0.00026 -0.00961 A11 0.03534 -0.00396 -0.04246 0.00171 -0.00508 A12 0.06322 -0.02501 0.00616 0.00813 -0.01532 A13 0.00556 -0.00222 0.04006 0.00077 -0.02169 A14 -0.00117 0.00539 0.04161 -0.02280 -0.00045 D1 -0.00174 -0.00055 -0.00056 -0.00019 -0.00046 D2 0.00164 0.00060 0.00105 0.00009 0.00011 D3 0.00121 0.00045 -0.00166 0.00038 0.00024 D4 0.00474 -0.00079 0.00144 -0.00032 0.00046 D5 -0.00052 -0.00007 0.00058 -0.00011 0.00055 D6 0.04776 -0.00205 0.01031 0.00196 0.00042 D7 -0.05532 0.00258 -0.00862 -0.00117 -0.00471 D8 0.03473 0.00389 -0.00160 -0.00082 0.00183 D9 -0.00087 -0.00528 0.01782 0.00293 -0.00693 D10 0.00635 -0.00365 -0.00367 0.00074 -0.00161 D11 0.02303 0.00266 0.01349 0.00065 -0.01408 D12 0.00062 -0.00025 -0.00014 0.00056 -0.00052 D13 0.00799 -0.00047 0.00063 -0.00012 -0.00730 A1 A2 A3 A4 A5 A1 0.26844 A2 0.00089 0.27316 A3 0.00601 0.03633 0.27819 A4 0.11803 0.00113 -0.00088 0.27647 A5 -0.17196 0.19285 -0.07544 0.14594 2.49427 A6 -0.00361 -0.01997 0.00662 0.01815 -0.27211 A7 -0.00051 0.00000 -0.00768 -0.00020 -0.01177 A8 0.00099 0.02629 0.07421 0.01576 0.01517 A9 0.00021 -0.00743 0.00635 -0.00042 -0.01154 A10 0.00068 0.00774 -0.02281 0.01880 -0.07944 A11 0.00013 -0.00089 0.00021 0.00031 -0.00302 A12 0.00105 -0.00099 -0.00247 0.00004 -0.01110 A13 0.00047 -0.00003 -0.00057 -0.00009 -0.00168 A14 -0.00027 -0.00004 -0.00008 -0.00061 0.00049 D1 0.00465 -0.07823 -0.00359 0.00727 -0.02048 D2 0.00130 0.07678 0.00133 0.00083 0.00493 D3 -0.00472 -0.00213 -0.00263 -0.00665 -0.00333 D4 0.00008 0.09170 -0.02844 -0.00139 0.11969 D5 -0.00597 -0.00052 0.00087 0.00120 0.01399 D6 -0.00008 -0.00211 0.00206 -0.00012 0.00386 D7 -0.00173 -0.01898 0.09104 0.01860 -0.08655 D8 -0.00003 0.00262 -0.00001 -0.00019 -0.00050 D9 -0.00301 0.00449 -0.00465 0.00273 0.00218 D10 -0.00044 0.00009 -0.00090 -0.00023 -0.00067 D11 -0.00054 0.00016 -0.00081 0.00429 -0.02007 D12 0.00000 0.00025 -0.00172 0.00094 0.00149 D13 -0.00010 -0.00056 -0.00157 -0.00024 0.00349 A6 A7 A8 A9 A10 A6 0.29732 A7 0.00209 3.59937 A8 -0.00251 -3.64149 4.56698 A9 -0.00135 -0.07117 0.05199 0.26965 A10 -0.00053 -0.10062 0.58328 0.04725 0.87048 A11 0.00018 -0.00922 0.00769 -0.01295 -0.00934 A12 -0.00152 0.04866 0.05404 0.00791 0.06960 A13 0.00002 0.00666 -0.00638 0.00029 0.00033 A14 -0.00028 -0.00346 0.01791 0.00017 0.01141 D1 0.00036 -0.00814 0.06491 0.00400 -0.01495 D2 0.00034 0.00669 -0.05699 -0.00422 0.01481 D3 0.00096 -0.00317 0.05485 0.00081 0.05235 D4 -0.01072 -0.00002 -0.01872 -0.03336 -0.02840 D5 -0.00832 0.00039 -0.01052 0.00069 -0.00408 D6 -0.00184 -0.05682 0.06646 0.09166 -0.10678 D7 -0.00072 0.05615 0.16684 -0.06332 0.29211 D8 0.00054 -0.13336 0.14339 -0.01172 -0.06813 D9 0.00059 0.16002 -0.24818 0.07347 -0.09011 D10 0.00002 -0.00415 0.00801 -0.00512 0.00820 D11 -0.00035 -0.00965 0.22154 -0.00140 0.21528 D12 0.00032 -0.00510 0.00359 0.00251 0.01589 D13 0.00014 -0.00390 0.04787 0.00321 0.04807 A11 A12 A13 A14 D1 A11 0.29611 A12 0.15229 0.40749 A13 0.00330 0.02608 0.27181 A14 -0.01831 -0.01302 0.11954 0.27665 D1 -0.00145 -0.00056 -0.00021 0.00053 0.15152 D2 0.00126 0.00023 0.00033 -0.00002 -0.12304 D3 -0.00006 -0.00104 -0.00014 -0.00017 -0.01005 D4 0.00022 0.00183 0.00022 0.00015 -0.07583 D5 0.00013 -0.00120 0.00040 0.00020 0.01720 D6 -0.00670 0.03526 0.00650 0.00054 -0.00031 D7 0.00576 -0.01996 -0.00776 0.00128 0.07826 D8 0.01623 -0.00065 0.00040 0.00131 0.00148 D9 -0.02365 0.03163 0.00145 0.00010 0.00079 D10 0.01513 0.01661 0.00021 0.00039 -0.00023 D11 -0.00972 0.06565 -0.00180 0.01368 0.00182 D12 0.00404 -0.00083 -0.00468 -0.00095 -0.00075 D13 0.00554 0.01814 0.00163 0.00490 -0.00110 D2 D3 D4 D5 D6 D2 0.12265 D3 0.00007 0.14341 D4 0.05625 -0.13672 0.41440 D5 -0.00026 0.04842 -0.06868 0.09509 D6 0.00024 -0.00014 0.00051 0.00075 0.51078 D7 -0.07768 0.05601 -0.28342 -0.00335 -0.51460 D8 -0.00140 -0.00046 -0.00094 -0.00005 0.16034 D9 -0.00040 0.01801 -0.02116 -0.00108 0.18039 D10 0.00029 -0.00072 0.00146 -0.00073 -0.00145 D11 -0.00147 0.02154 -0.02181 -0.00242 0.00224 D12 0.00116 -0.00022 0.00134 -0.00022 -0.00599 D13 0.00103 -0.00063 0.00118 0.00060 -0.00204 D7 D8 D9 D10 D11 D7 0.92886 D8 -0.15811 0.24109 D9 -0.14962 -0.12505 0.28745 D10 0.00372 0.00218 -0.00192 0.10224 D11 0.09924 0.00551 0.02446 -0.09548 0.25645 D12 0.00473 -0.00210 -0.00073 -0.03194 0.03197 D13 0.01861 -0.00096 0.01465 -0.04202 0.08909 D12 D13 D12 0.09021 D13 -0.01471 0.10285 ANGLE THETA= 121.61425 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.67999 0.00000 0.00000 0.00029 0.00029 4.68028 B2 2.03006 -0.00016 0.00000 -0.00030 -0.00030 2.02976 B3 2.04751 -0.00003 0.00000 -0.00007 -0.00007 2.04744 B4 2.04785 0.00001 0.00000 0.00004 0.00004 2.04789 B5 2.02375 0.00004 0.00000 0.00009 0.00009 2.02384 B6 2.48965 0.00002 0.00000 0.00001 0.00001 2.48966 B7 2.03325 -0.00013 0.00000 -0.00023 -0.00023 2.03302 B8 4.13599 0.00007 0.00000 -0.00015 -0.00015 4.13584 B9 2.99457 0.00016 0.00000 -0.00028 -0.00028 2.99429 B10 2.04756 -0.00006 0.00000 -0.00011 -0.00011 2.04745 B11 2.84084 -0.00001 0.00000 0.00008 0.00008 2.84092 B12 2.03328 -0.00014 0.00000 -0.00026 -0.00026 2.03302 B13 2.48965 0.00002 0.00000 0.00001 0.00001 2.48966 B14 2.02996 -0.00011 0.00000 -0.00021 -0.00021 2.02975 B15 2.02374 0.00004 0.00000 0.00009 0.00009 2.02384 A1 2.65654 -0.00001 0.00000 -0.00002 -0.00002 2.65652 A2 1.56751 0.00000 0.00000 -0.00022 -0.00022 1.56728 A3 2.37247 0.00000 0.00000 -0.00046 -0.00046 2.37201 A4 1.59817 0.00000 0.00000 0.00000 0.00000 1.59817 A5 0.53639 0.00001 0.00000 -0.00008 -0.00008 0.53631 A6 2.09248 -0.00001 0.00000 -0.00002 -0.00002 2.09247 A7 2.39155 0.00002 0.00000 0.00027 0.00027 2.39181 A8 1.90390 0.00002 0.00000 0.00021 0.00021 1.90411 A9 1.89196 0.00000 0.00000 0.00007 0.00007 1.89203 A10 1.90388 0.00003 0.00000 0.00022 0.00022 1.90410 A11 2.03784 0.00000 0.00000 -0.00004 -0.00004 2.03780 A12 2.14078 -0.00002 0.00000 0.00016 0.00016 2.14094 A13 2.13139 0.00000 0.00000 -0.00005 -0.00005 2.13134 A14 2.12849 0.00000 0.00000 -0.00002 -0.00002 2.12847 D1 2.78949 0.00001 0.00000 -0.00105 -0.00105 2.78844 D2 0.75785 0.00000 0.00000 -0.00052 -0.00052 0.75733 D3 -0.49430 0.00005 0.00000 -0.00022 -0.00022 -0.49453 D4 2.50531 -0.00003 0.00000 0.00073 0.00073 2.50603 D5 2.96963 -0.00003 0.00000 0.00097 0.00097 2.97061 D6 1.37338 0.00001 0.00000 0.00132 0.00132 1.37470 D7 1.39331 -0.00002 0.00000 0.00100 0.00100 1.39431 D8 1.12184 -0.00002 0.00000 -0.00046 -0.00046 1.12138 D9 -0.98824 -0.00008 0.00000 -0.00054 -0.00054 -0.98878 D10 -1.58135 0.00003 0.00000 0.00006 0.00006 -1.58129 D11 1.39333 -0.00001 0.00000 0.00100 0.00100 1.39434 D12 -2.98666 0.00002 0.00000 -0.00095 -0.00095 -2.98761 D13 0.16748 0.00006 0.00000 -0.00112 -0.00112 0.16636 Item Value Threshold Pt 39 Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001319 0.001800 YES RMS Displacement 0.000494 0.001200 YES Predicted change in energy=-4.933256D-07 Optimization completed. -- Optimized point # 39 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4767 -DE/DX = 0.0111 ! ! B2 1.0741 -DE/DX = 0.0002 ! ! B3 1.0835 -DE/DX = 0.0 ! ! B4 1.0837 -DE/DX = -0.0002 ! ! B5 1.071 -DE/DX = -0.0004 ! ! B6 1.3175 -DE/DX = -0.0135 ! ! B7 1.0758 -DE/DX = 0.0 ! ! B8 2.1886 -DE/DX = -0.0001 ! ! B9 1.5845 -DE/DX = 0.0206 ! ! B10 1.0835 -DE/DX = 0.0 ! ! B11 1.5034 -DE/DX = 0.0077 ! ! B12 1.0758 -DE/DX = 0.0 ! ! B13 1.3175 -DE/DX = -0.0014 ! ! B14 1.0741 -DE/DX = 0.0002 ! ! B15 1.071 -DE/DX = -0.0004 ! ! A1 152.2075 -DE/DX = -0.0005 ! ! A2 89.7988 -DE/DX = -0.0005 ! ! A3 135.9063 -DE/DX = 0.0003 ! ! A4 91.5682 -DE/DX = 0.001 ! ! A5 30.7282 -DE/DX = -0.02 ! ! A6 119.8896 -DE/DX = 0.0006 ! ! A7 137.0409 -DE/DX = -0.0004 ! ! A8 109.0974 -DE/DX = 0.092 ! ! A9 108.4052 -DE/DX = -0.0004 ! ! A10 109.0967 -DE/DX = 0.0915 ! ! A11 116.7572 -DE/DX = -0.0004 ! ! A12 122.6668 -DE/DX = 0.0256 ! ! A13 122.1168 -DE/DX = -0.0013 ! ! A14 121.9526 -DE/DX = 0.0008 ! ! D1 159.7659 -DE/DX = -0.0025 ! ! D2 43.392 -DE/DX = 0.0002 ! ! D3 -28.3343 -DE/DX = 0.0017 ! ! D4 143.5852 -DE/DX = 0.0013 ! ! D5 170.2032 -DE/DX = 0.0009 ! ! D6 78.7645 -DE/DX = 0.0005 ! ! D7 79.8883 -DE/DX = 0.0349 ! ! D8 64.2503 -DE/DX = -0.0005 ! ! D9 -56.6529 -DE/DX = -0.0196 ! ! D10 -90.6013 -DE/DX = -0.001 ! ! D11 79.8895 -DE/DX = 0.0372 ! ! D12 -171.1775 -DE/DX = -0.004 ! ! D13 9.5318 -DE/DX = 0.0015 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 3.41172 NET REACTION COORDINATE UP TO THIS POINT = 3.89481 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.477999( 1) 3 3 H 2 1.072986( 2) 1 152.209( 16) 4 4 H 1 1.083248( 3) 2 89.703( 17) 3 159.302( 30) 0 5 5 H 1 1.083831( 4) 2 135.706( 18) 3 43.175( 31) 0 6 6 H 2 1.071235( 5) 1 91.561( 19) 4 -28.493( 32) 0 7 7 C 2 1.317421( 6) 1 30.688( 20) 4 143.871( 33) 0 8 8 H 7 1.074986( 7) 2 119.886( 21) 1 170.641( 34) 0 9 9 H 1 2.187254( 8) 7 137.158( 22) 2 79.277( 35) 0 10 10 C 1 1.582437( 9) 7 109.186( 23) 2 80.295( 36) 0 11 11 H 10 1.083097( 10) 1 108.442( 24) 7 64.092( 37) 0 12 12 C 10 1.503764( 11) 1 109.187( 25) 7 -56.835( 38) 0 13 13 H 12 1.074907( 12) 10 116.738( 26) 1 -90.620( 39) 0 14 14 C 12 1.317400( 13) 10 122.748( 27) 1 80.297( 40) 0 15 15 H 14 1.073317( 14) 12 122.101( 28) 10 -171.580( 41) 0 16 16 H 14 1.071250( 15) 12 121.945( 29) 10 9.006( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.477999 3 1 0 0.500276 0.000000 3.427222 4 1 0 -1.013317 -0.382863 0.005623 5 1 0 0.551970 -0.517887 -0.775766 6 1 0 -1.060943 0.145233 2.507184 7 6 0 0.648128 -0.178903 1.345074 8 1 0 1.714305 -0.315966 1.353795 9 1 0 -0.541010 1.665298 -1.310791 10 6 0 -0.049401 1.541880 -0.352527 11 1 0 0.966823 1.904763 -0.445809 12 6 0 -0.782439 2.274693 0.736944 13 1 0 -1.844592 2.385958 0.614966 14 6 0 -0.213466 2.612719 1.876045 15 1 0 -0.775545 3.015520 2.696915 16 1 0 0.840927 2.510360 2.035278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.477999 0.000000 3 H 3.463543 1.072986 0.000000 4 H 1.083248 2.699266 3.760969 0.000000 5 H 1.083831 3.340638 4.235090 1.754686 0.000000 6 H 2.726292 1.071235 1.817956 2.557139 3.717388 7 C 1.503762 1.317421 2.095044 2.143858 2.149911 8 H 2.207133 2.074250 2.423387 3.043347 2.434507 9 H 2.187254 4.173828 5.128963 2.480118 2.499430 10 C 1.582437 3.223618 4.118985 2.182209 2.187102 11 H 2.182113 3.620984 4.341217 3.059081 2.479961 12 C 2.515855 2.969463 3.749291 2.765996 3.444915 13 H 3.077905 3.544884 4.370352 2.954434 4.013721 14 C 3.223572 2.689650 3.121199 3.621015 4.173570 15 H 4.119246 3.121339 3.354762 4.341497 5.129013 16 H 3.339375 2.684226 2.890581 3.991047 4.141949 6 7 8 9 10 6 H 0.000000 7 C 2.092006 0.000000 8 H 3.040561 1.074986 0.000000 9 H 4.142205 3.445104 4.013959 0.000000 10 C 3.339429 2.515847 3.077951 1.084058 0.000000 11 H 3.990984 2.765953 2.954478 1.754735 1.083097 12 C 2.783148 2.904562 3.650445 2.150086 1.503764 13 H 3.035695 3.650373 4.529018 2.434587 2.207084 14 C 2.684221 2.969416 3.544890 3.340780 2.477932 15 H 2.890675 3.749488 4.370598 4.235541 3.463812 16 H 3.071421 2.783108 3.035676 3.717534 2.726215 11 12 13 14 15 11 H 0.000000 12 C 2.143752 0.000000 13 H 3.043164 1.074907 0.000000 14 C 2.699128 1.317400 2.074201 0.000000 15 H 3.761163 2.095318 2.423576 1.073317 0.000000 16 H 2.557028 2.092015 3.040521 1.071250 1.818222 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2091 C2-C1-H4= 89.7026 C2-C1-H5=135.7057 H4-C1-H5=108.1334 C1-C2-H6= 91.5612 H3-C2-H6=115.955 C1-C2-C7= 30.6882 H3-C2-C7=122.0993 H6-C2-C7=121.9434 C2-C7-H8=119.8859 C2-C1-H9=126.8188 H4-C1-H9= 92.34 H5-C1-H9= 93.4871 C2-C1-C10=102.872 H4-C1-C10=108.4414 H5-C1-C10=108.7856 H9-C1-C10= 27.9841 C1-C10-H11=108.4424 C1-C10-C12=109.1867 H11-C10-C12=110.8852 C10-C12-H13=116.7381 C10-C12-C14=122.7481 H13-C12-C14=119.8893 C12-C14-H15=122.1006 C12-C14-H16=121.9448 H15-C14-H16=115.9522 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762099 1.220667 0.212458 2 6 0 -1.311408 -1.194159 0.298218 3 1 0 -1.671069 -2.102181 -0.146124 4 1 0 -0.816489 1.265658 1.293404 5 1 0 -1.235584 2.110267 -0.186433 6 1 0 -0.866548 -1.290864 1.267904 7 6 0 -1.419705 -0.028413 -0.305857 8 1 0 -1.866945 0.029718 -1.281661 9 1 0 1.235873 2.110340 0.186469 10 6 0 0.762215 1.220583 -0.212483 11 1 0 0.816623 1.265547 -1.293278 12 6 0 1.419707 -0.028542 0.305877 13 1 0 1.866902 0.029554 1.281616 14 6 0 1.311274 -1.194231 -0.298237 15 1 0 1.670934 -2.102606 0.146182 16 1 0 0.866402 -1.290871 -1.267941 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5960419 3.6708469 2.3324613 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3491063018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.674485458 A.U. after 10 cycles Convg = 0.3376D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.20D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000840058 0.001712886 0.001016637 2 6 0.002480199 -0.014735222 0.001938693 3 1 0.000742733 -0.002258899 0.000885372 4 1 -0.000266764 0.000140928 0.000236381 5 1 -0.000284282 0.000054559 0.000063766 6 1 0.000436396 -0.000872901 0.000437913 7 6 0.000364835 -0.002739456 0.000154529 8 1 0.000677407 -0.000583802 -0.000232466 9 1 0.000347207 -0.000034742 0.000239503 10 6 0.000577926 -0.001110898 0.001582937 11 1 0.000347178 0.000013695 0.000280845 12 6 -0.000288708 0.002518659 -0.001084576 13 1 -0.000706211 0.000422570 -0.000510431 14 6 -0.002483789 0.014185528 -0.004578620 15 1 -0.000639073 0.002314564 -0.000418927 16 1 -0.000464996 0.000972530 -0.000011555 ------------------------------------------------------------------- Cartesian Forces: Max 0.014735222 RMS 0.003216175 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.010636( 1) 3 H 2 0.001130( 2) 1 -0.000495( 16) 4 H 1 0.000201( 3) 2 -0.000482( 17) 3 -0.002357( 30) 0 5 H 1 -0.000216( 4) 2 0.000267( 18) 3 0.000221( 31) 0 6 H 2 -0.000539( 5) 1 0.000917( 19) 4 0.001630( 32) 0 7 C 2 -0.012986( 6) 1 -0.018984( 20) 4 0.001189( 33) 0 8 H 7 0.000744( 7) 2 0.000566( 21) 1 0.000830( 34) 0 9 H 1 -0.000256( 8) 7 -0.001097( 22) 2 0.000585( 35) 0 10 C 1 0.019992( 9) 7 0.088227( 23) 2 0.032942( 36) 0 11 H 10 0.000306( 10) 1 -0.000339( 24) 7 -0.000544( 37) 0 12 C 10 0.007397( 11) 1 0.087016( 25) 7 -0.019361( 38) 0 13 H 12 0.000799( 12) 10 -0.000408( 26) 1 -0.000922( 39) 0 14 C 12 -0.001397( 13) 10 0.024359( 27) 1 0.035227( 40) 0 15 H 14 0.000883( 14) 12 -0.001230( 28) 10 -0.003762( 41) 0 16 H 14 -0.000552( 15) 12 0.000790( 29) 10 0.001442( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.088226710 RMS 0.021704708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 40 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28609 B2 0.00100 0.39777 B3 0.00151 -0.00009 0.37257 B4 0.00688 0.00027 0.00405 0.37167 B5 -0.00189 0.00327 0.00065 -0.00015 0.40264 B6 -0.18099 0.00361 0.00429 -0.00716 0.00878 B7 0.00009 0.00125 -0.00028 0.00118 -0.00014 B8 0.00079 0.00010 0.00042 0.00060 0.00010 B9 0.03052 0.00051 0.00565 0.00487 -0.00326 B10 -0.00006 0.00004 -0.00091 0.00083 -0.00003 B11 -0.00596 0.00007 0.00012 -0.00067 0.00079 B12 -0.00008 -0.00005 0.00040 0.00008 0.00007 B13 0.00392 -0.00019 0.00038 -0.00009 0.00163 B14 0.00012 0.00014 0.00004 0.00003 0.00024 B15 0.00083 0.00024 -0.00003 -0.00002 -0.00011 A1 0.00910 0.00070 0.00097 0.00110 -0.02134 A2 0.00991 -0.00091 -0.00358 -0.01636 0.00222 A3 0.08003 0.00218 -0.00716 0.00070 -0.00016 A4 0.00038 -0.02267 0.00136 -0.00060 -0.00107 A5 0.42747 -0.03494 0.02878 -0.00798 0.03608 A6 -0.00660 -0.00182 -0.00398 0.00117 0.00530 A7 -0.00686 -0.00026 0.00310 0.00271 -0.00054 A8 0.07329 0.00147 -0.01161 -0.01212 -0.00784 A9 -0.00222 0.00014 0.00392 -0.00067 -0.00023 A10 0.03135 0.00195 -0.00321 0.00553 -0.01222 A11 0.00025 0.00014 0.00107 -0.00013 0.00005 A12 -0.00115 0.00061 -0.00011 0.00032 0.00094 A13 0.00014 -0.00008 0.00006 0.00002 -0.00011 A14 0.00032 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00278 0.00045 0.01356 0.00400 -0.00231 D2 0.00351 -0.00011 -0.01433 -0.00416 0.00040 D3 0.01086 0.00174 -0.00220 -0.00050 -0.00814 D4 -0.00626 -0.00230 -0.00724 0.01081 0.01143 D5 -0.00292 -0.00044 -0.00012 0.00051 0.00081 D6 -0.00016 -0.00006 -0.00066 -0.00007 -0.00015 D7 0.04862 0.00190 0.01318 -0.01406 -0.01589 D8 -0.00146 -0.00003 0.00064 0.00015 -0.00010 D9 0.00012 0.00070 -0.00158 0.00063 -0.00512 D10 0.00054 0.00014 -0.00056 0.00024 -0.00055 D11 0.00075 0.00074 -0.00104 -0.00038 -0.00320 D12 -0.00042 -0.00016 0.00001 0.00036 -0.00061 D13 0.00070 0.00031 0.00011 0.00017 0.00021 B6 B7 B8 B9 B10 B6 0.85214 B7 0.01249 0.39069 B8 -0.00005 0.00036 0.22430 B9 -0.03146 0.00029 -0.10885 0.34101 B10 0.00063 0.00040 -0.00040 0.00900 0.37291 B11 0.00835 -0.00021 -0.00556 0.04136 0.00500 B12 -0.00011 -0.00006 0.00089 0.00032 -0.00028 B13 -0.00320 -0.00004 -0.00039 -0.00543 0.00141 B14 -0.00035 -0.00005 -0.00034 0.00128 -0.00009 B15 0.00098 0.00007 0.00007 -0.00331 0.00065 A1 0.02852 -0.00214 0.00006 -0.00043 0.00006 A2 0.02679 0.00451 0.00041 -0.00961 -0.00026 A3 -0.09288 -0.00110 0.00190 -0.02966 0.00006 A4 0.04032 0.00533 0.00012 0.00526 -0.00021 A5 -0.14366 0.05014 0.00012 0.01808 0.00161 A6 0.01380 0.00456 -0.00039 0.00009 -0.00096 A7 0.00142 -0.00112 0.63542 -0.19788 0.02479 A8 -0.07065 0.00247 -0.61814 0.34056 -0.03018 A9 0.00059 0.00090 0.00356 0.03109 -0.00317 A10 -0.03300 -0.00020 0.00650 0.18893 -0.00891 A11 0.00009 0.00002 0.00054 -0.00111 0.00391 A12 0.00223 0.00060 -0.00269 0.04379 -0.00465 A13 -0.00042 0.00025 -0.00001 0.00096 0.00069 A14 -0.00091 0.00030 0.00003 0.00402 0.00153 D1 0.00267 0.00034 0.00223 -0.02166 0.00049 D2 -0.00009 -0.00064 -0.00162 0.02256 -0.00048 D3 -0.01242 -0.00095 0.00099 0.01035 0.00014 D4 0.02378 0.00187 0.00018 -0.03489 -0.00460 D5 0.00162 0.00284 -0.00042 -0.00026 0.00068 D6 0.00005 0.00042 -0.02458 0.01442 -0.02707 D7 -0.04952 -0.00077 0.02402 0.05026 0.02959 D8 0.00071 0.00003 0.00741 -0.02203 -0.00421 D9 0.01016 0.00018 -0.01251 -0.00652 -0.01458 D10 -0.00092 0.00008 -0.00003 0.00033 0.00066 D11 0.00017 0.00057 -0.00040 0.05975 -0.00065 D12 0.00134 0.00006 0.00050 0.00192 -0.00151 D13 -0.00143 0.00039 0.00023 0.00953 -0.00177 B11 B12 B13 B14 B15 B11 0.31767 B12 0.00462 0.39087 B13 0.01790 0.00739 0.72880 B14 -0.00047 0.00125 0.00602 0.39699 B15 -0.00003 -0.00014 0.00525 0.00328 0.40260 A1 0.00009 0.00023 -0.00037 -0.00005 0.00001 A2 -0.00017 -0.00018 -0.00107 -0.00007 -0.00005 A3 -0.00256 -0.00042 -0.00158 -0.00019 -0.00031 A4 0.00049 0.00033 -0.00088 -0.00022 -0.00008 A5 -0.00935 -0.00123 0.00594 -0.00061 0.00044 A6 0.00015 -0.00003 -0.00073 -0.00017 0.00005 A7 0.05361 0.00310 0.00671 0.00324 -0.00117 A8 -0.03180 -0.00420 -0.00647 -0.00147 -0.01115 A9 -0.02704 -0.00228 0.00330 0.00032 -0.00146 A10 0.01032 -0.00049 -0.01156 0.00036 -0.00945 A11 0.03542 -0.00400 -0.04248 0.00172 -0.00509 A12 0.06277 -0.02501 0.00568 0.00814 -0.01525 A13 0.00550 -0.00222 0.04012 0.00081 -0.02171 A14 -0.00119 0.00538 0.04163 -0.02274 -0.00041 D1 -0.00178 -0.00055 -0.00063 -0.00019 -0.00045 D2 0.00168 0.00061 0.00103 0.00009 0.00011 D3 0.00115 0.00043 -0.00143 0.00038 0.00026 D4 0.00475 -0.00077 0.00134 -0.00032 0.00045 D5 -0.00050 -0.00007 0.00055 -0.00011 0.00053 D6 0.04779 -0.00204 0.01018 0.00194 0.00041 D7 -0.05515 0.00256 -0.00878 -0.00112 -0.00461 D8 0.03474 0.00388 -0.00160 -0.00082 0.00183 D9 -0.00112 -0.00529 0.01771 0.00292 -0.00667 D10 0.00631 -0.00351 -0.00344 0.00069 -0.00155 D11 0.02209 0.00250 0.01285 0.00069 -0.01365 D12 0.00082 -0.00024 -0.00004 0.00051 -0.00053 D13 0.00771 -0.00044 0.00076 -0.00006 -0.00696 A1 A2 A3 A4 A5 A1 0.26894 A2 0.00084 0.27341 A3 0.00595 0.03544 0.27869 A4 0.11812 0.00115 -0.00089 0.27658 A5 -0.17250 0.19406 -0.07540 0.14640 2.49637 A6 -0.00359 -0.01999 0.00660 0.01816 -0.27270 A7 -0.00055 -0.00007 -0.00770 -0.00019 -0.01191 A8 0.00086 0.02678 0.07475 0.01495 0.01898 A9 0.00020 -0.00756 0.00635 -0.00043 -0.01151 A10 0.00047 0.00763 -0.02295 0.01784 -0.07524 A11 0.00013 -0.00090 0.00018 0.00031 -0.00301 A12 0.00105 -0.00099 -0.00248 0.00004 -0.01050 A13 0.00046 -0.00003 -0.00059 -0.00008 -0.00164 A14 -0.00024 -0.00004 -0.00008 -0.00057 0.00053 D1 0.00448 -0.07840 -0.00363 0.00692 -0.01944 D2 0.00131 0.07695 0.00131 0.00082 0.00468 D3 -0.00470 -0.00214 -0.00267 -0.00639 -0.00272 D4 0.00020 0.09204 -0.02796 -0.00128 0.11793 D5 -0.00569 -0.00059 0.00084 0.00111 0.01249 D6 -0.00009 -0.00212 0.00204 -0.00013 0.00384 D7 -0.00186 -0.01979 0.09187 0.01761 -0.08351 D8 -0.00003 0.00265 -0.00003 -0.00018 -0.00049 D9 -0.00294 0.00444 -0.00468 0.00238 0.00258 D10 -0.00044 0.00008 -0.00091 -0.00025 -0.00057 D11 -0.00059 0.00014 -0.00078 0.00396 -0.01877 D12 -0.00001 0.00025 -0.00176 0.00088 0.00135 D13 -0.00010 -0.00055 -0.00159 -0.00025 0.00344 A6 A7 A8 A9 A10 A6 0.29757 A7 0.00211 3.58419 A8 -0.00243 -3.62613 4.52324 A9 -0.00134 -0.07185 0.05253 0.27013 A10 -0.00041 -0.10018 0.55686 0.04758 0.84270 A11 0.00018 -0.00918 0.00763 -0.01297 -0.00931 A12 -0.00146 0.04819 0.04977 0.00794 0.06604 A13 0.00001 0.00660 -0.00650 0.00030 0.00017 A14 -0.00027 -0.00347 0.01754 0.00016 0.01114 D1 0.00029 -0.00815 0.06512 0.00398 -0.01491 D2 0.00037 0.00669 -0.05682 -0.00420 0.01490 D3 0.00094 -0.00316 0.05173 0.00078 0.04866 D4 -0.01051 0.00003 -0.01592 -0.03332 -0.02487 D5 -0.00769 0.00038 -0.01021 0.00070 -0.00381 D6 -0.00184 -0.04849 0.05700 0.09120 -0.10673 D7 -0.00071 0.04782 0.16269 -0.06283 0.27903 D8 0.00055 -0.13451 0.14402 -0.01185 -0.06839 D9 0.00056 0.15908 -0.24752 0.07361 -0.08999 D10 0.00002 -0.00405 0.00764 -0.00504 0.00790 D11 -0.00032 -0.00943 0.20864 -0.00126 0.20214 D12 0.00031 -0.00519 0.00395 0.00250 0.01663 D13 0.00013 -0.00392 0.04466 0.00317 0.04534 A11 A12 A13 A14 D1 A11 0.29641 A12 0.15262 0.40653 A13 0.00331 0.02591 0.27196 A14 -0.01830 -0.01311 0.11950 0.27673 D1 -0.00146 -0.00056 -0.00023 0.00050 0.15254 D2 0.00127 0.00026 0.00033 -0.00002 -0.12418 D3 -0.00005 -0.00106 -0.00014 -0.00019 -0.01004 D4 0.00023 0.00180 0.00025 0.00020 -0.07598 D5 0.00012 -0.00110 0.00040 0.00023 0.01722 D6 -0.00669 0.03509 0.00647 0.00051 -0.00033 D7 0.00574 -0.02076 -0.00779 0.00119 0.07843 D8 0.01622 -0.00066 0.00039 0.00132 0.00148 D9 -0.02359 0.03069 0.00147 -0.00005 0.00075 D10 0.01456 0.01585 0.00022 0.00037 -0.00022 D11 -0.00912 0.06210 -0.00194 0.01330 0.00186 D12 0.00387 -0.00032 -0.00434 -0.00078 -0.00076 D13 0.00527 0.01720 0.00126 0.00460 -0.00111 D2 D3 D4 D5 D6 D2 0.12377 D3 0.00005 0.14199 D4 0.05653 -0.13526 0.41243 D5 -0.00023 0.04858 -0.06886 0.09526 D6 0.00026 -0.00017 0.00057 0.00075 0.50811 D7 -0.07779 0.05238 -0.27998 -0.00315 -0.51189 D8 -0.00140 -0.00045 -0.00099 -0.00003 0.15933 D9 -0.00047 0.01662 -0.01967 -0.00107 0.18033 D10 0.00028 -0.00072 0.00147 -0.00071 -0.00141 D11 -0.00145 0.01992 -0.02028 -0.00229 0.00234 D12 0.00117 -0.00024 0.00138 -0.00020 -0.00605 D13 0.00102 -0.00059 0.00118 0.00060 -0.00209 D7 D8 D9 D10 D11 D7 0.91600 D8 -0.15710 0.24102 D9 -0.15286 -0.12504 0.28683 D10 0.00349 0.00210 -0.00181 0.10241 D11 0.09220 0.00538 0.02135 -0.09596 0.24673 D12 0.00486 -0.00208 -0.00101 -0.03203 0.03217 D13 0.01725 -0.00097 0.01345 -0.04219 0.08608 D12 D13 D12 0.08999 D13 -0.01476 0.10186 ANGLE THETA= 110.05932 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68274 -0.00007 0.00000 0.00037 0.00037 4.68311 B2 2.02765 0.00097 0.00000 0.00184 0.00184 2.02949 B3 2.04704 0.00020 0.00000 0.00042 0.00042 2.04746 B4 2.04814 -0.00006 0.00000 -0.00010 -0.00010 2.04804 B5 2.02434 -0.00018 0.00000 -0.00029 -0.00029 2.02405 B6 2.48956 -0.00010 0.00000 -0.00023 -0.00023 2.48934 B7 2.03143 0.00075 0.00000 0.00144 0.00144 2.03287 B8 4.13331 -0.00016 0.00000 -0.00091 -0.00091 4.13241 B9 2.99037 0.00011 0.00000 -0.00073 -0.00073 2.98964 B10 2.04676 0.00033 0.00000 0.00067 0.00067 2.04743 B11 2.84170 0.00000 0.00000 0.00013 0.00013 2.84183 B12 2.03128 0.00081 0.00000 0.00157 0.00157 2.03285 B13 2.48953 -0.00008 0.00000 -0.00020 -0.00020 2.48933 B14 2.02827 0.00068 0.00000 0.00128 0.00128 2.02956 B15 2.02437 -0.00019 0.00000 -0.00032 -0.00032 2.02405 A1 2.65655 0.00000 0.00000 -0.00002 -0.00002 2.65653 A2 1.56561 -0.00001 0.00000 -0.00045 -0.00045 1.56516 A3 2.36851 0.00002 0.00000 -0.00078 -0.00078 2.36773 A4 1.59804 0.00002 0.00000 0.00008 0.00008 1.59813 A5 0.53561 -0.00001 0.00000 -0.00015 -0.00015 0.53546 A6 2.09240 0.00002 0.00000 0.00003 0.00003 2.09244 A7 2.39386 -0.00016 0.00000 0.00042 0.00042 2.39428 A8 1.90566 0.00011 0.00000 0.00043 0.00043 1.90609 A9 1.89268 -0.00002 0.00000 0.00010 0.00010 1.89277 A10 1.90567 0.00003 0.00000 0.00041 0.00041 1.90608 A11 2.03746 -0.00003 0.00000 -0.00017 -0.00017 2.03730 A12 2.14236 0.00003 0.00000 0.00037 0.00037 2.14273 A13 2.13106 0.00001 0.00000 -0.00005 -0.00005 2.13100 A14 2.12834 0.00001 0.00000 0.00002 0.00002 2.12836 D1 2.78034 0.00002 0.00000 -0.00164 -0.00164 2.77870 D2 0.75355 0.00002 0.00000 -0.00057 -0.00057 0.75298 D3 -0.49730 0.00004 0.00000 -0.00049 -0.00049 -0.49778 D4 2.51102 -0.00003 0.00000 0.00121 0.00121 2.51223 D5 2.97825 -0.00003 0.00000 0.00168 0.00168 2.97993 D6 1.38364 0.00000 0.00000 0.00222 0.00222 1.38586 D7 1.40141 -0.00004 0.00000 0.00168 0.00168 1.40309 D8 1.11862 -0.00001 0.00000 -0.00077 -0.00077 1.11785 D9 -0.99195 0.00000 0.00000 -0.00076 -0.00076 -0.99271 D10 -1.58161 0.00000 0.00000 0.00002 0.00002 -1.58159 D11 1.40145 -0.00004 0.00000 0.00166 0.00166 1.40311 D12 -2.99463 0.00003 0.00000 -0.00154 -0.00154 -2.99617 D13 0.15718 0.00004 0.00000 -0.00200 -0.00200 0.15518 Item Value Threshold Pt 40 Converged? Maximum Force 0.000971 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.002224 0.001800 NO RMS Displacement 0.000966 0.001200 YES Predicted change in energy=-3.379424D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.478193( 1) 3 3 H 2 1.073962( 2) 1 152.208( 16) 4 4 H 1 1.083470( 3) 2 89.677( 17) 3 159.208( 30) 0 5 5 H 1 1.083776( 4) 2 135.661( 18) 3 43.142( 31) 0 6 6 H 2 1.071079( 5) 1 91.566( 19) 4 -28.521( 32) 0 7 7 C 2 1.317301( 6) 1 30.679( 20) 4 143.940( 33) 0 8 8 H 7 1.075749( 7) 2 119.888( 21) 1 170.737( 34) 0 9 9 H 1 2.186775( 8) 7 137.182( 22) 2 79.404( 35) 0 10 10 C 1 1.582050( 9) 7 109.211( 23) 2 80.391( 36) 0 11 11 H 10 1.083454( 10) 1 108.448( 24) 7 64.048( 37) 0 12 12 C 10 1.503833( 11) 1 109.210( 25) 7 -56.878( 38) 0 13 13 H 12 1.075738( 12) 10 116.728( 26) 1 -90.618( 39) 0 14 14 C 12 1.317297( 13) 10 122.770( 27) 1 80.392( 40) 0 15 15 H 14 1.073996( 14) 12 122.098( 28) 10 -171.668( 41) 0 16 16 H 14 1.071081( 15) 12 121.946( 29) 10 8.891( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.478193 3 1 0 0.500748 0.000000 3.428269 4 1 0 -1.012891 -0.384605 0.006109 5 1 0 0.552682 -0.517958 -0.775134 6 1 0 -1.060953 0.143984 2.507464 7 6 0 0.648409 -0.176991 1.345267 8 1 0 1.715534 -0.312656 1.353923 9 1 0 -0.542762 1.662546 -1.312759 10 6 0 -0.051778 1.541014 -0.354225 11 1 0 0.964188 1.905748 -0.447253 12 6 0 -0.786779 2.274378 0.733647 13 1 0 -1.849821 2.383832 0.610461 14 6 0 -0.219134 2.616749 1.871994 15 1 0 -0.782785 3.021456 2.691735 16 1 0 0.835080 2.516135 2.032388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.478193 0.000000 3 H 3.464647 1.073962 0.000000 4 H 1.083470 2.699086 3.761676 0.000000 5 H 1.083776 3.340340 4.235513 1.754748 0.000000 6 H 2.726486 1.071079 1.818660 2.557047 3.717180 7 C 1.503829 1.317301 2.095717 2.143914 2.149772 8 H 2.207695 2.074799 2.424123 3.044024 2.434595 9 H 2.186775 4.174921 5.131308 2.480174 2.498727 10 C 1.582050 3.224903 4.121562 2.182107 2.186756 11 H 2.182102 3.622122 4.343538 3.059428 2.480160 12 C 2.515960 2.972416 3.753866 2.765977 3.444955 13 H 3.078499 3.548650 4.375828 2.954647 4.014010 14 C 3.224865 2.694971 3.128513 3.622113 4.174849 15 H 4.121576 3.128506 3.364392 4.343592 5.131286 16 H 3.340493 2.688315 2.896757 3.991879 4.143386 6 7 8 9 10 6 H 0.000000 7 C 2.091804 0.000000 8 H 3.041062 1.075749 0.000000 9 H 4.143507 3.444980 4.014040 0.000000 10 C 3.340567 2.515964 3.078515 1.083800 0.000000 11 H 3.991911 2.765980 2.954669 1.754750 1.083454 12 C 2.785709 2.905693 3.652267 2.149805 1.503833 13 H 3.039383 3.652247 4.531615 2.434632 2.207695 14 C 2.688316 2.972381 3.548626 3.340343 2.478157 15 H 2.896753 3.753845 4.375802 4.235590 3.464672 16 H 3.073717 2.785661 3.039338 3.717132 2.726407 11 12 13 14 15 11 H 0.000000 12 C 2.143898 0.000000 13 H 3.044005 1.075738 0.000000 14 C 2.699014 1.317297 2.074814 0.000000 15 H 3.761644 2.095769 2.424218 1.073996 0.000000 16 H 2.556923 2.091793 3.041064 1.071081 1.818674 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2081 C2-C1-H4= 89.6769 C2-C1-H5=135.6609 H4-C1-H5=108.1269 C1-C2-H6= 91.566 H3-C2-H6=115.9558 C1-C2-C7= 30.6794 H3-C2-C7=122.0948 H6-C2-C7=121.9472 C2-C7-H8=119.8878 C2-C1-H9=126.8926 H4-C1-H9= 92.3629 H5-C1-H9= 93.4723 C2-C1-C10=102.9384 H4-C1-C10=108.4474 H5-C1-C10=108.7885 H9-C1-C10= 27.9828 C1-C10-H11=108.4479 C1-C10-C12=109.2105 H11-C10-C12=110.8703 C10-C12-H13=116.7285 C10-C12-C14=122.7696 H13-C12-C14=119.8904 C12-C14-H15=122.0975 C12-C14-H16=121.9462 H15-C14-H16=115.9541 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761901 1.220414 0.212390 2 6 0 -1.314154 -1.193937 0.298190 3 1 0 -1.675960 -2.102174 -0.146328 4 1 0 -0.816447 1.265043 1.293566 5 1 0 -1.235293 2.110165 -0.186123 6 1 0 -0.869119 -1.291330 1.267555 7 6 0 -1.420213 -0.028272 -0.306175 8 1 0 -1.867833 0.030531 -1.282604 9 1 0 1.235555 2.110058 0.186091 10 6 0 0.762054 1.220324 -0.212398 11 1 0 0.816615 1.264910 -1.293558 12 6 0 1.420218 -0.028431 0.306202 13 1 0 1.867822 0.030328 1.282629 14 6 0 1.314000 -1.194061 -0.298196 15 1 0 1.675685 -2.102414 0.146264 16 1 0 0.868952 -1.291346 -1.267568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5969565 3.6640639 2.3301202 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2857854425 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.674706528 A.U. after 8 cycles Convg = 0.7702D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.58D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001004273 0.001655092 0.001045172 2 6 0.002916163 -0.014555196 0.002629278 3 1 0.000406266 -0.002226598 0.000234278 4 1 -0.000131779 0.000193809 0.000233273 5 1 -0.000262741 0.000029078 0.000034421 6 1 0.000307981 -0.000844326 0.000445502 7 6 0.000963217 -0.002825029 0.000087226 8 1 0.000123861 -0.000505067 -0.000229786 9 1 0.000265618 -0.000009363 0.000077196 10 6 0.000886446 -0.001023182 0.001712178 11 1 0.000123630 -0.000068425 0.000301438 12 6 -0.000914676 0.002564313 -0.001217839 13 1 -0.000106508 0.000355261 -0.000432631 14 6 -0.002869995 0.014219844 -0.004127219 15 1 -0.000377362 0.002090060 -0.000805144 16 1 -0.000325846 0.000949729 0.000012657 ------------------------------------------------------------------- Cartesian Forces: Max 0.014555196 RMS 0.003213023 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.010538( 1) 3 H 2 0.000397( 2) 1 -0.000508( 16) 4 H 1 0.000056( 3) 2 -0.000477( 17) 3 -0.002334( 30) 0 5 H 1 -0.000173( 4) 2 0.000261( 18) 3 0.000227( 31) 0 6 H 2 -0.000406( 5) 1 0.000925( 19) 4 0.001609( 32) 0 7 C 2 -0.012762( 6) 1 -0.018749( 20) 4 0.001191( 33) 0 8 H 7 0.000185( 7) 2 0.000550( 21) 1 0.000819( 34) 0 9 H 1 -0.000119( 8) 7 -0.000590( 22) 2 0.000575( 35) 0 10 C 1 0.019730( 9) 7 0.086712( 23) 2 0.032506( 36) 0 11 H 10 0.000067( 10) 1 -0.000344( 24) 7 -0.000543( 37) 0 12 C 10 0.007333( 11) 1 0.086009( 25) 7 -0.019307( 38) 0 13 H 12 0.000191( 12) 10 -0.000395( 26) 1 -0.000909( 39) 0 14 C 12 -0.001305( 13) 10 0.024118( 27) 1 0.034777( 40) 0 15 H 14 0.000371( 14) 12 -0.001227( 28) 10 -0.003710( 41) 0 16 H 14 -0.000408( 15) 12 0.000795( 29) 10 0.001424( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.086711893 RMS 0.021403112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 40 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28600 B2 0.00100 0.39547 B3 0.00151 -0.00009 0.37208 B4 0.00688 0.00027 0.00405 0.37178 B5 -0.00189 0.00328 0.00065 -0.00015 0.40301 B6 -0.18103 0.00364 0.00428 -0.00716 0.00878 B7 0.00010 0.00126 -0.00028 0.00118 -0.00014 B8 0.00079 0.00010 0.00042 0.00060 0.00010 B9 0.03034 0.00051 0.00566 0.00488 -0.00324 B10 -0.00005 0.00004 -0.00091 0.00083 -0.00003 B11 -0.00589 0.00007 0.00013 -0.00066 0.00078 B12 -0.00008 -0.00005 0.00040 0.00008 0.00007 B13 0.00385 -0.00019 0.00037 -0.00009 0.00163 B14 0.00012 0.00013 0.00004 0.00003 0.00023 B15 0.00081 0.00023 -0.00003 -0.00002 -0.00011 A1 0.00907 0.00070 0.00097 0.00109 -0.02131 A2 0.00989 -0.00092 -0.00359 -0.01634 0.00221 A3 0.07999 0.00217 -0.00714 0.00070 -0.00016 A4 0.00035 -0.02269 0.00136 -0.00060 -0.00100 A5 0.42732 -0.03497 0.02880 -0.00798 0.03609 A6 -0.00659 -0.00182 -0.00398 0.00118 0.00529 A7 -0.00687 -0.00026 0.00309 0.00272 -0.00054 A8 0.07305 0.00148 -0.01161 -0.01212 -0.00781 A9 -0.00220 0.00014 0.00393 -0.00067 -0.00024 A10 0.03104 0.00195 -0.00321 0.00555 -0.01215 A11 0.00024 0.00014 0.00107 -0.00012 0.00005 A12 -0.00111 0.00060 -0.00010 0.00032 0.00093 A13 0.00014 -0.00008 0.00006 0.00002 -0.00011 A14 0.00032 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00285 0.00045 0.01358 0.00400 -0.00229 D2 0.00359 -0.00011 -0.01435 -0.00416 0.00040 D3 0.01076 0.00173 -0.00220 -0.00051 -0.00805 D4 -0.00615 -0.00229 -0.00727 0.01083 0.01132 D5 -0.00294 -0.00043 -0.00012 0.00052 0.00080 D6 -0.00016 -0.00006 -0.00066 -0.00007 -0.00015 D7 0.04827 0.00190 0.01319 -0.01407 -0.01577 D8 -0.00147 -0.00003 0.00064 0.00015 -0.00010 D9 0.00004 0.00070 -0.00158 0.00063 -0.00506 D10 0.00053 0.00014 -0.00056 0.00024 -0.00054 D11 0.00076 0.00075 -0.00103 -0.00037 -0.00318 D12 -0.00042 -0.00016 0.00001 0.00037 -0.00061 D13 0.00069 0.00031 0.00011 0.00017 0.00022 B6 B7 B8 B9 B10 B6 0.85275 B7 0.01251 0.38892 B8 -0.00005 0.00036 0.22461 B9 -0.03128 0.00030 -0.10897 0.34089 B10 0.00062 0.00040 -0.00040 0.00901 0.37211 B11 0.00824 -0.00021 -0.00556 0.04121 0.00500 B12 -0.00012 -0.00006 0.00089 0.00032 -0.00028 B13 -0.00310 -0.00004 -0.00039 -0.00542 0.00141 B14 -0.00034 -0.00005 -0.00034 0.00128 -0.00009 B15 0.00099 0.00007 0.00007 -0.00329 0.00065 A1 0.02856 -0.00215 0.00006 -0.00043 0.00006 A2 0.02686 0.00451 0.00041 -0.00966 -0.00026 A3 -0.09285 -0.00110 0.00191 -0.02972 0.00006 A4 0.04036 0.00533 0.00012 0.00519 -0.00022 A5 -0.14368 0.05021 0.00012 0.01818 0.00162 A6 0.01379 0.00455 -0.00039 0.00010 -0.00097 A7 0.00142 -0.00112 0.63641 -0.19857 0.02485 A8 -0.07039 0.00248 -0.61910 0.33939 -0.03022 A9 0.00056 0.00091 0.00357 0.03106 -0.00316 A10 -0.03276 -0.00020 0.00654 0.18708 -0.00891 A11 0.00009 0.00002 0.00054 -0.00111 0.00391 A12 0.00213 0.00060 -0.00269 0.04341 -0.00467 A13 -0.00042 0.00024 -0.00002 0.00096 0.00070 A14 -0.00090 0.00030 0.00003 0.00398 0.00153 D1 0.00273 0.00034 0.00223 -0.02166 0.00049 D2 -0.00018 -0.00064 -0.00162 0.02257 -0.00048 D3 -0.01225 -0.00094 0.00099 0.01017 0.00014 D4 0.02361 0.00186 0.00018 -0.03468 -0.00461 D5 0.00161 0.00282 -0.00042 -0.00026 0.00068 D6 0.00004 0.00042 -0.02413 0.01431 -0.02705 D7 -0.04923 -0.00077 0.02358 0.04952 0.02959 D8 0.00072 0.00003 0.00743 -0.02205 -0.00422 D9 0.01023 0.00017 -0.01254 -0.00639 -0.01458 D10 -0.00091 0.00008 -0.00004 0.00033 0.00066 D11 0.00014 0.00056 -0.00041 0.05895 -0.00065 D12 0.00131 0.00006 0.00051 0.00192 -0.00151 D13 -0.00138 0.00038 0.00022 0.00937 -0.00177 B11 B12 B13 B14 B15 B11 0.31760 B12 0.00464 0.38894 B13 0.01783 0.00740 0.72923 B14 -0.00047 0.00126 0.00604 0.39539 B15 -0.00003 -0.00014 0.00526 0.00328 0.40301 A1 0.00009 0.00023 -0.00035 -0.00005 0.00001 A2 -0.00017 -0.00018 -0.00106 -0.00007 -0.00005 A3 -0.00256 -0.00042 -0.00159 -0.00019 -0.00031 A4 0.00049 0.00033 -0.00087 -0.00022 -0.00008 A5 -0.00930 -0.00123 0.00593 -0.00060 0.00044 A6 0.00016 -0.00003 -0.00073 -0.00017 0.00005 A7 0.05355 0.00311 0.00668 0.00324 -0.00118 A8 -0.03195 -0.00420 -0.00657 -0.00147 -0.01108 A9 -0.02704 -0.00228 0.00329 0.00032 -0.00146 A10 0.01020 -0.00049 -0.01161 0.00037 -0.00941 A11 0.03540 -0.00400 -0.04246 0.00172 -0.00509 A12 0.06270 -0.02503 0.00562 0.00814 -0.01523 A13 0.00549 -0.00222 0.04012 0.00081 -0.02168 A14 -0.00120 0.00539 0.04163 -0.02276 -0.00036 D1 -0.00179 -0.00055 -0.00064 -0.00019 -0.00045 D2 0.00168 0.00061 0.00103 0.00010 0.00011 D3 0.00114 0.00043 -0.00138 0.00038 0.00026 D4 0.00475 -0.00076 0.00131 -0.00032 0.00044 D5 -0.00049 -0.00008 0.00055 -0.00011 0.00052 D6 0.04784 -0.00203 0.01015 0.00194 0.00041 D7 -0.05516 0.00255 -0.00881 -0.00112 -0.00458 D8 0.03473 0.00388 -0.00159 -0.00082 0.00183 D9 -0.00115 -0.00530 0.01768 0.00292 -0.00661 D10 0.00630 -0.00349 -0.00340 0.00069 -0.00153 D11 0.02187 0.00248 0.01271 0.00070 -0.01354 D12 0.00086 -0.00024 -0.00002 0.00051 -0.00053 D13 0.00764 -0.00044 0.00078 -0.00005 -0.00688 A1 A2 A3 A4 A5 A1 0.26896 A2 0.00084 0.27347 A3 0.00594 0.03524 0.27880 A4 0.11808 0.00115 -0.00089 0.27653 A5 -0.17256 0.19427 -0.07535 0.14647 2.49614 A6 -0.00355 -0.01999 0.00659 0.01815 -0.27275 A7 -0.00056 -0.00008 -0.00770 -0.00019 -0.01193 A8 0.00084 0.02687 0.07488 0.01477 0.01975 A9 0.00020 -0.00759 0.00635 -0.00043 -0.01151 A10 0.00044 0.00760 -0.02298 0.01762 -0.07435 A11 0.00013 -0.00090 0.00018 0.00031 -0.00301 A12 0.00105 -0.00099 -0.00248 0.00004 -0.01038 A13 0.00046 -0.00004 -0.00059 -0.00008 -0.00163 A14 -0.00023 -0.00003 -0.00009 -0.00057 0.00053 D1 0.00444 -0.07842 -0.00363 0.00685 -0.01923 D2 0.00131 0.07697 0.00130 0.00082 0.00464 D3 -0.00469 -0.00214 -0.00268 -0.00634 -0.00257 D4 0.00023 0.09210 -0.02785 -0.00125 0.11753 D5 -0.00563 -0.00060 0.00083 0.00109 0.01218 D6 -0.00009 -0.00212 0.00204 -0.00013 0.00383 D7 -0.00188 -0.01996 0.09204 0.01738 -0.08282 D8 -0.00003 0.00266 -0.00003 -0.00018 -0.00049 D9 -0.00292 0.00442 -0.00469 0.00231 0.00269 D10 -0.00044 0.00008 -0.00091 -0.00025 -0.00054 D11 -0.00060 0.00014 -0.00077 0.00389 -0.01849 D12 -0.00001 0.00025 -0.00177 0.00087 0.00133 D13 -0.00010 -0.00055 -0.00160 -0.00025 0.00343 A6 A7 A8 A9 A10 A6 0.29756 A7 0.00212 3.58721 A8 -0.00240 -3.62912 4.52002 A9 -0.00134 -0.07198 0.05262 0.27019 A10 -0.00038 -0.10009 0.55108 0.04763 0.83664 A11 0.00018 -0.00919 0.00763 -0.01297 -0.00931 A12 -0.00144 0.04808 0.04881 0.00794 0.06528 A13 0.00001 0.00659 -0.00652 0.00030 0.00014 A14 -0.00027 -0.00347 0.01744 0.00016 0.01107 D1 0.00028 -0.00816 0.06515 0.00397 -0.01490 D2 0.00037 0.00670 -0.05678 -0.00419 0.01492 D3 0.00094 -0.00315 0.05103 0.00078 0.04784 D4 -0.01048 0.00005 -0.01529 -0.03331 -0.02408 D5 -0.00756 0.00038 -0.01014 0.00071 -0.00375 D6 -0.00184 -0.04657 0.05478 0.09112 -0.10677 D7 -0.00071 0.04590 0.16193 -0.06274 0.27619 D8 0.00055 -0.13473 0.14412 -0.01188 -0.06844 D9 0.00055 0.15882 -0.24730 0.07364 -0.08993 D10 0.00002 -0.00403 0.00756 -0.00502 0.00783 D11 -0.00031 -0.00939 0.20579 -0.00123 0.19925 D12 0.00031 -0.00520 0.00401 0.00250 0.01676 D13 0.00012 -0.00393 0.04395 0.00317 0.04472 A11 A12 A13 A14 D1 A11 0.29641 A12 0.15265 0.40631 A13 0.00329 0.02583 0.27194 A14 -0.01829 -0.01311 0.11946 0.27671 D1 -0.00146 -0.00057 -0.00023 0.00049 0.15273 D2 0.00128 0.00027 0.00033 -0.00002 -0.12439 D3 -0.00005 -0.00106 -0.00014 -0.00019 -0.01003 D4 0.00024 0.00179 0.00026 0.00021 -0.07601 D5 0.00012 -0.00108 0.00040 0.00023 0.01722 D6 -0.00669 0.03507 0.00646 0.00050 -0.00034 D7 0.00573 -0.02095 -0.00779 0.00117 0.07844 D8 0.01621 -0.00065 0.00039 0.00132 0.00148 D9 -0.02357 0.03045 0.00147 -0.00009 0.00074 D10 0.01446 0.01570 0.00022 0.00036 -0.00022 D11 -0.00900 0.06128 -0.00197 0.01320 0.00186 D12 0.00383 -0.00023 -0.00427 -0.00074 -0.00077 D13 0.00521 0.01698 0.00119 0.00452 -0.00111 D2 D3 D4 D5 D6 D2 0.12399 D3 0.00005 0.14167 D4 0.05657 -0.13494 0.41197 D5 -0.00022 0.04861 -0.06889 0.09527 D6 0.00026 -0.00017 0.00058 0.00075 0.50694 D7 -0.07779 0.05158 -0.27918 -0.00311 -0.51071 D8 -0.00140 -0.00045 -0.00100 -0.00003 0.15915 D9 -0.00049 0.01633 -0.01937 -0.00107 0.18038 D10 0.00028 -0.00072 0.00147 -0.00070 -0.00140 D11 -0.00145 0.01957 -0.01995 -0.00226 0.00236 D12 0.00117 -0.00024 0.00138 -0.00020 -0.00606 D13 0.00102 -0.00058 0.00117 0.00060 -0.00210 D7 D8 D9 D10 D11 D7 0.91254 D8 -0.15691 0.24102 D9 -0.15359 -0.12506 0.28674 D10 0.00345 0.00209 -0.00178 0.10242 D11 0.09066 0.00535 0.02070 -0.09604 0.24455 D12 0.00488 -0.00208 -0.00107 -0.03205 0.03220 D13 0.01696 -0.00097 0.01319 -0.04223 0.08540 D12 D13 D12 0.08994 D13 -0.01476 0.10162 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 84.61891 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68311 0.00000 -0.00085 0.00344 0.00260 4.68570 B2 2.02949 0.00000 0.00225 -0.04994 -0.04768 1.98181 B3 2.04746 0.00000 0.00047 -0.01097 -0.01050 2.03696 B4 2.04804 0.00000 -0.00019 0.00352 0.00333 2.05137 B5 2.02405 0.00000 -0.00042 0.00911 0.00869 2.03273 B6 2.48934 -0.00001 -0.00011 0.00487 0.00476 2.49410 B7 2.03287 0.00000 0.00173 -0.03881 -0.03708 1.99579 B8 4.13241 0.00000 0.00057 0.00921 0.00978 4.14219 B9 2.98964 0.00000 0.00135 0.00090 0.00225 2.99189 B10 2.04743 0.00000 0.00078 -0.01785 -0.01707 2.03036 B11 2.84183 0.00000 -0.00027 0.00160 0.00133 2.84316 B12 2.03285 0.00000 0.00189 -0.04232 -0.04043 1.99242 B13 2.48933 -0.00001 -0.00007 0.00403 0.00396 2.49329 B14 2.02956 0.00000 0.00157 -0.03478 -0.03321 1.99635 B15 2.02405 0.00000 -0.00045 0.00974 0.00929 2.03334 A1 2.65653 0.00000 -0.00004 0.00030 0.00026 2.65679 A2 1.56516 0.00000 0.00043 0.00069 0.00112 1.56627 A3 2.36773 0.00000 0.00100 -0.00062 0.00038 2.36811 A4 1.59813 0.00000 0.00012 -0.00255 -0.00243 1.59570 A5 0.53546 0.00000 0.00021 0.00046 0.00067 0.53613 A6 2.09244 0.00000 0.00005 -0.00075 -0.00070 2.09174 A7 2.39428 0.00000 -0.00061 0.00162 0.00101 2.39529 A8 1.90609 0.00000 -0.00038 -0.00098 -0.00136 1.90473 A9 1.89277 0.00000 -0.00023 0.00128 0.00105 1.89383 A10 1.90608 0.00000 -0.00040 -0.00057 -0.00097 1.90511 A11 2.03730 0.00000 0.00003 0.00263 0.00266 2.03995 A12 2.14273 0.00001 -0.00038 -0.00252 -0.00290 2.13983 A13 2.13100 0.00000 0.00008 -0.00028 -0.00020 2.13080 A14 2.12836 0.00000 0.00008 -0.00100 -0.00092 2.12744 D1 2.77870 0.00000 0.00244 0.00125 0.00369 2.78239 D2 0.75298 0.00000 0.00126 -0.00003 0.00123 0.75421 D3 -0.49778 0.00000 0.00096 0.00081 0.00177 -0.49601 D4 2.51223 0.00000 -0.00132 0.00082 -0.00050 2.51173 D5 2.97993 0.00000 -0.00222 0.00016 -0.00207 2.97786 D6 1.38586 0.00000 -0.00232 0.00335 0.00103 1.38689 D7 1.40309 0.00000 -0.00193 0.00212 0.00018 1.40328 D8 1.11785 0.00000 0.00063 -0.00254 -0.00191 1.11594 D9 -0.99271 0.00001 0.00081 -0.00573 -0.00492 -0.99763 D10 -1.58159 0.00000 0.00021 0.00260 0.00281 -1.57877 D11 1.40311 0.00000 -0.00195 0.00257 0.00063 1.40374 D12 -2.99617 0.00000 0.00202 -0.00007 0.00195 -2.99422 D13 0.15518 0.00000 0.00271 -0.00032 0.00239 0.15757 Item Value Threshold Pt 40 Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.047685 0.001800 NO RMS Displacement 0.013100 0.001200 NO Predicted change in energy=-1.399300D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.479566( 1) 3 3 H 2 1.048728( 2) 1 152.223( 16) 4 4 H 1 1.077915( 3) 2 89.741( 17) 3 159.419( 30) 0 5 5 H 1 1.085538( 4) 2 135.683( 18) 3 43.213( 31) 0 6 6 H 2 1.075675( 5) 1 91.427( 19) 4 -28.419( 32) 0 7 7 C 2 1.319822( 6) 1 30.718( 20) 4 143.911( 33) 0 8 8 H 7 1.056127( 7) 2 119.848( 21) 1 170.619( 34) 0 9 9 H 1 2.191951( 8) 7 137.240( 22) 2 79.463( 35) 0 10 10 C 1 1.583241( 9) 7 109.133( 23) 2 80.402( 36) 0 11 11 H 10 1.074421( 10) 1 108.508( 24) 7 63.939( 37) 0 12 12 C 10 1.504537( 11) 1 109.155( 25) 7 -57.160( 38) 0 13 13 H 12 1.054341( 12) 10 116.881( 26) 1 -90.457( 39) 0 14 14 C 12 1.319390( 13) 10 122.603( 27) 1 80.428( 40) 0 15 15 H 14 1.056424( 14) 12 122.086( 28) 10 -171.556( 41) 0 16 16 H 14 1.075997( 15) 12 121.893( 29) 10 9.028( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.479566 3 1 0 0.488741 0.000000 3.407447 4 1 0 -1.009111 -0.378910 0.004876 5 1 0 0.552728 -0.519280 -0.776680 6 1 0 -1.065294 0.146657 2.506352 7 6 0 0.649633 -0.180257 1.344923 8 1 0 1.696966 -0.315909 1.354701 9 1 0 -0.538170 1.667693 -1.316748 10 6 0 -0.044589 1.542937 -0.352146 11 1 0 0.964209 1.901238 -0.443401 12 6 0 -0.781224 2.276453 0.735492 13 1 0 -1.822858 2.386656 0.615121 14 6 0 -0.212004 2.613651 1.877016 15 1 0 -0.765759 3.009980 2.684674 16 1 0 0.846942 2.509429 2.036830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.479566 0.000000 3 H 3.442319 1.048728 0.000000 4 H 1.077915 2.699253 3.736927 0.000000 5 H 1.085538 3.343396 4.216713 1.752106 0.000000 6 H 2.727299 1.075675 1.802361 2.556709 3.720184 7 C 1.504438 1.319822 2.076628 2.141640 2.150704 8 H 2.194244 2.060294 2.402784 3.024707 2.427638 9 H 2.191951 4.181247 5.114075 2.481342 2.502914 10 C 1.583241 3.225094 4.098735 2.179739 2.188551 11 H 2.177386 3.617753 4.320857 3.048609 2.477761 12 C 2.516644 2.972262 3.732880 2.763455 3.447059 13 H 3.065503 3.534840 4.340126 2.946682 4.003121 14 C 3.224795 2.690573 3.108767 3.618799 4.176383 15 H 4.105343 3.112625 3.340082 4.327252 5.116156 16 H 3.341140 2.685248 2.881689 3.989520 4.144330 6 7 8 9 10 6 H 0.000000 7 C 2.096846 0.000000 8 H 3.028258 1.056127 0.000000 9 H 4.148193 3.451128 4.008385 0.000000 10 C 3.341025 2.516224 3.066211 1.090708 0.000000 11 H 3.987289 2.762187 2.947176 1.753402 1.074421 12 C 2.784362 2.907607 3.639394 2.154380 1.504537 13 H 3.027912 3.637975 4.498888 2.428878 2.193104 14 C 2.685186 2.971777 3.535435 3.346842 2.478632 15 H 2.884465 3.738432 4.346881 4.226690 3.448851 16 H 3.075676 2.784255 3.028263 3.724719 2.726928 11 12 13 14 15 11 H 0.000000 12 C 2.139418 0.000000 13 H 3.020569 1.054341 0.000000 14 C 2.697284 1.319390 2.058824 0.000000 15 H 3.742585 2.082693 2.406043 1.056424 0.000000 16 H 2.556402 2.097303 3.027236 1.075997 1.808606 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.223 C2-C1-H4= 89.7408 C2-C1-H5=135.6825 H4-C1-H5=108.1651 C1-C2-H6= 91.4269 H3-C2-H6=116.0721 C1-C2-C7= 30.7178 H3-C2-C7=122.0895 H6-C2-C7=121.8361 C2-C7-H8=119.8477 C2-C1-H9=126.9214 H4-C1-H9= 92.3105 H5-C1-H9= 93.3916 C2-C1-C10=102.8513 H4-C1-C10=108.4945 H5-C1-C10=108.7468 H9-C1-C10= 28.1172 C1-C10-H11=108.5083 C1-C10-C12=109.155 H11-C10-C12=111.0093 C10-C12-H13=116.8807 C10-C12-C14=122.6034 H13-C12-C14=119.8869 C12-C14-H15=122.086 C12-C14-H16=121.8933 H15-C14-H16=116.0183 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762817 1.219807 0.212770 2 6 0 -1.312206 -1.196708 0.295697 3 1 0 -1.662451 -2.084116 -0.139808 4 1 0 -0.817281 1.264098 1.288397 5 1 0 -1.236811 2.110793 -0.187061 6 1 0 -0.866569 -1.292070 1.270064 7 6 0 -1.420569 -0.028575 -0.308995 8 1 0 -1.858766 0.028096 -1.268253 9 1 0 1.237741 2.115261 0.188641 10 6 0 0.762012 1.219852 -0.213315 11 1 0 0.816559 1.264296 -1.285430 12 6 0 1.420596 -0.027966 0.309031 13 1 0 1.857963 0.028975 1.266686 14 6 0 1.312500 -1.195462 -0.295998 15 1 0 1.665696 -2.089452 0.142256 16 1 0 0.866826 -1.291569 -1.270630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6012575 3.6720640 2.3326749 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5854345757 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.673031363 A.U. after 11 cycles Convg = 0.4443D-08 -V/T = 2.0009 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.38D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 53.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003484464 0.002552379 0.000399188 2 6 -0.008294286 -0.014587798 -0.017280284 3 1 0.009734009 -0.002306973 0.018259795 4 1 -0.003701048 -0.001152345 0.000328045 5 1 -0.000868254 0.000614048 0.000750758 6 1 0.003614159 -0.001354738 0.000136694 7 6 -0.015967104 -0.000284840 0.002112083 8 1 0.015267170 -0.002523649 -0.000266454 9 1 0.002371985 -0.000594558 0.004084295 10 6 -0.007467566 -0.002641114 -0.001570318 11 1 0.006049438 0.002092781 -0.000204991 12 6 0.016940834 0.001105075 0.002570016 13 1 -0.016578008 0.002082012 -0.002517253 14 6 0.006816729 0.008354388 -0.015903247 15 1 -0.007523976 0.007372197 0.009804168 16 1 -0.003878545 0.001273135 -0.000702496 ------------------------------------------------------------------- Cartesian Forces: Max 0.018259795 RMS 0.007726977 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.010388( 1) 3 H 2 0.020692( 2) 1 -0.000204( 16) 4 H 1 0.003871( 3) 2 -0.000633( 17) 3 -0.002341( 30) 0 5 H 1 -0.001273( 4) 2 0.000470( 18) 3 0.000211( 31) 0 6 H 2 -0.003761( 5) 1 0.000468( 19) 4 0.001726( 32) 0 7 C 2 -0.015498( 6) 1 -0.020598( 20) 4 0.001068( 33) 0 8 H 7 0.015462( 7) 2 0.000905( 21) 1 0.000875( 34) 0 9 H 1 -0.003488( 8) 7 -0.013335( 22) 2 0.001013( 35) 0 10 C 1 0.021193( 9) 7 0.100287( 23) 2 0.032663( 36) 0 11 H 10 0.006395( 10) 1 -0.000247( 24) 7 -0.000618( 37) 0 12 C 10 0.007031( 11) 1 0.086760( 25) 7 -0.019097( 38) 0 13 H 12 0.016883( 12) 10 -0.000718( 26) 1 -0.001019( 39) 0 14 C 12 -0.003518( 13) 10 0.024149( 27) 1 0.035490( 40) 0 15 H 14 0.014205( 14) 12 -0.001002( 28) 10 -0.003798( 41) 0 16 H 14 -0.004045( 15) 12 0.000434( 29) 10 0.001497( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.100287405 RMS 0.023708312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 40 Step number 3 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28499 B2 0.00102 0.45862 B3 0.00138 -0.00009 0.38458 B4 0.00697 0.00026 0.00402 0.36785 B5 -0.00189 0.00312 0.00065 -0.00014 0.39214 B6 -0.17987 0.00302 0.00435 -0.00722 0.00898 B7 -0.00006 0.00121 -0.00029 0.00116 -0.00016 B8 0.00077 0.00009 0.00042 0.00061 0.00010 B9 0.03048 0.00054 0.00556 0.00490 -0.00326 B10 -0.00004 0.00003 -0.00091 0.00082 -0.00003 B11 -0.00606 0.00009 0.00014 -0.00068 0.00081 B12 -0.00009 -0.00005 0.00038 0.00007 0.00008 B13 0.00393 -0.00019 0.00038 -0.00009 0.00164 B14 0.00015 0.00012 0.00003 0.00002 0.00025 B15 0.00085 0.00025 -0.00003 -0.00001 -0.00012 A1 0.00921 0.00095 0.00095 0.00111 -0.02232 A2 0.00986 -0.00089 -0.00355 -0.01655 0.00225 A3 0.07996 0.00212 -0.00716 0.00076 -0.00014 A4 0.00035 -0.02201 0.00136 -0.00060 -0.00209 A5 0.42745 -0.03437 0.02848 -0.00780 0.03608 A6 -0.00692 -0.00185 -0.00394 0.00110 0.00532 A7 -0.00688 -0.00024 0.00312 0.00279 -0.00055 A8 0.07267 0.00156 -0.01155 -0.01218 -0.00778 A9 -0.00223 0.00014 0.00388 -0.00064 -0.00023 A10 0.03111 0.00208 -0.00315 0.00553 -0.01220 A11 0.00024 0.00014 0.00107 -0.00012 0.00004 A12 -0.00124 0.00066 -0.00012 0.00031 0.00097 A13 0.00014 -0.00008 0.00006 0.00002 -0.00011 A14 0.00034 -0.00023 -0.00022 0.00004 -0.00011 D1 -0.00270 0.00047 0.01346 0.00408 -0.00239 D2 0.00342 -0.00012 -0.01422 -0.00424 0.00040 D3 0.01094 0.00172 -0.00218 -0.00050 -0.00816 D4 -0.00640 -0.00230 -0.00711 0.01089 0.01153 D5 -0.00285 -0.00041 -0.00012 0.00049 0.00079 D6 -0.00018 -0.00005 -0.00066 -0.00006 -0.00016 D7 0.04874 0.00193 0.01305 -0.01412 -0.01597 D8 -0.00146 -0.00003 0.00065 0.00013 -0.00010 D9 0.00015 0.00063 -0.00157 0.00063 -0.00517 D10 0.00055 0.00014 -0.00057 0.00025 -0.00057 D11 0.00065 0.00079 -0.00104 -0.00038 -0.00324 D12 -0.00043 -0.00016 0.00001 0.00037 -0.00064 D13 0.00071 0.00030 0.00010 0.00018 0.00020 B6 B7 B8 B9 B10 B6 0.84221 B7 0.01204 0.43678 B8 -0.00002 0.00036 0.21747 B9 -0.03137 0.00031 -0.10609 0.33986 B10 0.00063 0.00038 -0.00033 0.00878 0.39262 B11 0.00841 -0.00020 -0.00533 0.04109 0.00481 B12 -0.00009 -0.00005 0.00089 0.00032 -0.00029 B13 -0.00326 -0.00002 -0.00038 -0.00541 0.00140 B14 -0.00037 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00097 0.00008 0.00007 -0.00330 0.00065 A1 0.02881 -0.00213 0.00006 -0.00045 0.00005 A2 0.02683 0.00441 0.00040 -0.00960 -0.00024 A3 -0.09277 -0.00115 0.00188 -0.02957 0.00006 A4 0.04024 0.00523 0.00012 0.00528 -0.00021 A5 -0.14229 0.04865 0.00008 0.01834 0.00167 A6 0.01405 0.00471 -0.00039 0.00006 -0.00095 A7 0.00139 -0.00109 0.60718 -0.17869 0.02460 A8 -0.06986 0.00244 -0.58994 0.32044 -0.02985 A9 0.00064 0.00088 0.00335 0.03148 -0.00316 A10 -0.03266 -0.00022 0.00615 0.18833 -0.00884 A11 0.00010 0.00002 0.00060 -0.00111 0.00385 A12 0.00237 0.00058 -0.00263 0.04373 -0.00469 A13 -0.00042 0.00024 0.00000 0.00095 0.00068 A14 -0.00093 0.00029 0.00002 0.00405 0.00152 D1 0.00265 0.00035 0.00223 -0.02163 0.00049 D2 -0.00004 -0.00064 -0.00162 0.02254 -0.00048 D3 -0.01252 -0.00093 0.00100 0.01046 0.00014 D4 0.02388 0.00180 0.00014 -0.03525 -0.00455 D5 0.00159 0.00281 -0.00043 -0.00024 0.00068 D6 0.00006 0.00039 -0.02253 0.01324 -0.02640 D7 -0.04955 -0.00074 0.02200 0.05168 0.02888 D8 0.00071 0.00003 0.00705 -0.02180 -0.00406 D9 0.01009 0.00020 -0.01207 -0.00693 -0.01440 D10 -0.00094 0.00008 0.00001 0.00029 0.00066 D11 0.00023 0.00057 -0.00041 0.05985 -0.00061 D12 0.00135 0.00006 0.00050 0.00192 -0.00151 D13 -0.00148 0.00039 0.00022 0.00966 -0.00174 B11 B12 B13 B14 B15 B11 0.31669 B12 0.00433 0.44140 B13 0.01802 0.00689 0.72131 B14 -0.00044 0.00121 0.00563 0.43848 B15 -0.00002 -0.00016 0.00542 0.00319 0.39141 A1 0.00010 0.00023 -0.00037 -0.00005 0.00002 A2 -0.00016 -0.00017 -0.00107 -0.00007 -0.00005 A3 -0.00254 -0.00042 -0.00160 -0.00018 -0.00032 A4 0.00051 0.00033 -0.00088 -0.00021 -0.00009 A5 -0.00945 -0.00118 0.00591 -0.00065 0.00042 A6 0.00016 -0.00003 -0.00074 -0.00017 0.00006 A7 0.05330 0.00303 0.00674 0.00318 -0.00114 A8 -0.03177 -0.00413 -0.00638 -0.00130 -0.01116 A9 -0.02720 -0.00220 0.00335 0.00032 -0.00148 A10 0.00989 -0.00042 -0.01142 0.00046 -0.00941 A11 0.03606 -0.00417 -0.04280 0.00172 -0.00511 A12 0.06250 -0.02454 0.00545 0.00814 -0.01526 A13 0.00553 -0.00222 0.04031 0.00106 -0.02245 A14 -0.00121 0.00527 0.04151 -0.02224 -0.00116 D1 -0.00178 -0.00053 -0.00065 -0.00018 -0.00047 D2 0.00168 0.00059 0.00105 0.00009 0.00012 D3 0.00116 0.00044 -0.00148 0.00037 0.00025 D4 0.00474 -0.00076 0.00139 -0.00032 0.00048 D5 -0.00050 -0.00007 0.00056 -0.00011 0.00055 D6 0.04722 -0.00209 0.01019 0.00190 0.00043 D7 -0.05467 0.00261 -0.00882 -0.00104 -0.00469 D8 0.03479 0.00378 -0.00164 -0.00080 0.00185 D9 -0.00141 -0.00521 0.01777 0.00282 -0.00675 D10 0.00631 -0.00349 -0.00350 0.00067 -0.00154 D11 0.02210 0.00247 0.01294 0.00074 -0.01376 D12 0.00078 -0.00023 -0.00006 0.00050 -0.00052 D13 0.00772 -0.00043 0.00076 -0.00005 -0.00705 A1 A2 A3 A4 A5 A1 0.27023 A2 0.00083 0.27314 A3 0.00603 0.03566 0.27869 A4 0.11895 0.00113 -0.00090 0.27767 A5 -0.17336 0.19481 -0.07591 0.14671 2.50807 A6 -0.00420 -0.02007 0.00680 0.01840 -0.27356 A7 -0.00055 -0.00012 -0.00764 -0.00019 -0.01211 A8 0.00079 0.02691 0.07434 0.01491 0.01950 A9 0.00021 -0.00752 0.00635 -0.00042 -0.01140 A10 0.00044 0.00768 -0.02290 0.01796 -0.07520 A11 0.00012 -0.00090 0.00019 0.00030 -0.00304 A12 0.00106 -0.00099 -0.00251 0.00004 -0.01049 A13 0.00048 -0.00003 -0.00059 -0.00008 -0.00163 A14 -0.00023 -0.00004 -0.00008 -0.00056 0.00056 D1 0.00460 -0.07855 -0.00375 0.00703 -0.01945 D2 0.00132 0.07708 0.00142 0.00081 0.00444 D3 -0.00472 -0.00219 -0.00270 -0.00648 -0.00303 D4 0.00008 0.09210 -0.02794 -0.00131 0.11846 D5 -0.00572 -0.00051 0.00087 0.00113 0.01299 D6 -0.00010 -0.00212 0.00205 -0.00012 0.00389 D7 -0.00189 -0.01973 0.09185 0.01769 -0.08356 D8 -0.00003 0.00262 -0.00006 -0.00018 -0.00045 D9 -0.00298 0.00441 -0.00472 0.00232 0.00247 D10 -0.00045 0.00009 -0.00090 -0.00027 -0.00063 D11 -0.00063 0.00016 -0.00078 0.00397 -0.01893 D12 -0.00002 0.00026 -0.00177 0.00088 0.00141 D13 -0.00010 -0.00055 -0.00160 -0.00026 0.00341 A6 A7 A8 A9 A10 A6 0.29828 A7 0.00212 3.47758 A8 -0.00243 -3.51922 4.41230 A9 -0.00135 -0.07274 0.05321 0.27024 A10 -0.00040 -0.09914 0.55288 0.04783 0.83855 A11 0.00018 -0.00892 0.00735 -0.01296 -0.00937 A12 -0.00148 0.04812 0.04965 0.00815 0.06560 A13 0.00002 0.00666 -0.00659 0.00031 0.00013 A14 -0.00027 -0.00344 0.01760 0.00019 0.01107 D1 0.00019 -0.00815 0.06511 0.00403 -0.01494 D2 0.00043 0.00672 -0.05683 -0.00426 0.01495 D3 0.00093 -0.00316 0.05215 0.00077 0.04915 D4 -0.01035 0.00000 -0.01604 -0.03337 -0.02533 D5 -0.00782 0.00034 -0.01025 0.00073 -0.00386 D6 -0.00182 -0.04129 0.04947 0.09044 -0.10593 D7 -0.00071 0.04065 0.16990 -0.06208 0.27831 D8 0.00054 -0.13631 0.14558 -0.01178 -0.06845 D9 0.00062 0.15838 -0.24739 0.07354 -0.08984 D10 0.00002 -0.00401 0.00764 -0.00502 0.00799 D11 -0.00030 -0.00949 0.20895 -0.00139 0.20193 D12 0.00032 -0.00519 0.00396 0.00251 0.01668 D13 0.00014 -0.00393 0.04518 0.00319 0.04576 A11 A12 A13 A14 D1 A11 0.29718 A12 0.15309 0.40721 A13 0.00384 0.02674 0.27283 A14 -0.01850 -0.01336 0.12008 0.27741 D1 -0.00146 -0.00058 -0.00023 0.00050 0.15276 D2 0.00128 0.00026 0.00033 -0.00002 -0.12436 D3 -0.00006 -0.00103 -0.00014 -0.00020 -0.01027 D4 0.00024 0.00183 0.00025 0.00021 -0.07590 D5 0.00012 -0.00114 0.00042 0.00024 0.01728 D6 -0.00691 0.03511 0.00651 0.00049 -0.00033 D7 0.00594 -0.02080 -0.00788 0.00120 0.07863 D8 0.01630 -0.00101 0.00039 0.00130 0.00146 D9 -0.02387 0.03126 0.00149 -0.00009 0.00069 D10 0.01447 0.01592 0.00029 0.00032 -0.00022 D11 -0.00917 0.06231 -0.00206 0.01337 0.00190 D12 0.00388 -0.00037 -0.00432 -0.00077 -0.00077 D13 0.00529 0.01742 0.00126 0.00464 -0.00111 D2 D3 D4 D5 D6 D2 0.12396 D3 0.00005 0.14240 D4 0.05666 -0.13543 0.41258 D5 -0.00026 0.04858 -0.06893 0.09564 D6 0.00025 -0.00018 0.00061 0.00074 0.51963 D7 -0.07800 0.05284 -0.28052 -0.00314 -0.52342 D8 -0.00138 -0.00045 -0.00098 -0.00003 0.15825 D9 -0.00041 0.01645 -0.01943 -0.00097 0.18016 D10 0.00028 -0.00075 0.00152 -0.00072 -0.00141 D11 -0.00147 0.02005 -0.02041 -0.00229 0.00231 D12 0.00117 -0.00022 0.00138 -0.00021 -0.00607 D13 0.00103 -0.00065 0.00125 0.00062 -0.00212 D7 D8 D9 D10 D11 D7 0.92844 D8 -0.15605 0.24054 D9 -0.15323 -0.12456 0.28664 D10 0.00346 0.00203 -0.00186 0.10279 D11 0.09256 0.00545 0.02106 -0.09630 0.24812 D12 0.00490 -0.00212 -0.00096 -0.03203 0.03217 D13 0.01736 -0.00102 0.01338 -0.04213 0.08650 D12 D13 D12 0.09028 D13 -0.01495 0.10233 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 114.55673 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68570 0.00171 -0.00308 0.00139 -0.00169 4.68401 B2 1.98181 0.00876 0.04649 0.00114 0.04763 2.02943 B3 2.03696 0.00149 0.01022 0.00029 0.01051 2.04747 B4 2.05137 -0.00049 -0.00327 -0.00001 -0.00328 2.04809 B5 2.03273 -0.00165 -0.00850 -0.00013 -0.00863 2.02411 B6 2.49410 -0.00286 -0.00458 -0.00025 -0.00482 2.48928 B7 1.99579 0.00641 0.03614 0.00091 0.03705 2.03284 B8 4.14219 -0.00127 -0.00884 -0.00203 -0.01087 4.13132 B9 2.99189 0.00133 -0.00127 -0.00233 -0.00361 2.98829 B10 2.03036 0.00240 0.01662 0.00045 0.01707 2.04743 B11 2.84316 0.00088 -0.00148 0.00050 -0.00098 2.84218 B12 1.99242 0.00691 0.03941 0.00098 0.04039 2.03281 B13 2.49329 -0.00077 -0.00379 -0.00023 -0.00402 2.48927 B14 1.99635 0.00585 0.03237 0.00081 0.03318 2.02953 B15 2.03334 -0.00165 -0.00909 -0.00014 -0.00923 2.02411 A1 2.65679 -0.00026 -0.00026 -0.00003 -0.00029 2.65650 A2 1.56627 -0.00083 -0.00066 -0.00121 -0.00187 1.56440 A3 2.36811 -0.00048 0.00047 -0.00230 -0.00183 2.36628 A4 1.59570 0.00033 0.00238 0.00004 0.00241 1.59811 A5 0.53613 -0.00347 -0.00049 -0.00043 -0.00092 0.53521 A6 2.09174 0.00021 0.00068 0.00003 0.00071 2.09245 A7 2.39529 0.00054 -0.00147 0.00129 -0.00018 2.39511 A8 1.90473 0.01236 0.00093 0.00109 0.00202 1.90676 A9 1.89383 -0.00034 -0.00118 0.00041 -0.00077 1.89306 A10 1.90511 0.01185 0.00055 0.00109 0.00164 1.90675 A11 2.03995 -0.00052 -0.00249 -0.00028 -0.00278 2.03718 A12 2.13983 0.00409 0.00248 0.00092 0.00340 2.14324 A13 2.13080 -0.00028 0.00026 -0.00019 0.00007 2.13087 A14 2.12744 0.00016 0.00092 0.00000 0.00093 2.12836 D1 2.78239 -0.00179 -0.00173 -0.00496 -0.00669 2.77570 D2 0.75421 0.00054 -0.00040 -0.00200 -0.00240 0.75181 D3 -0.49601 0.00002 -0.00110 -0.00158 -0.00268 -0.49869 D4 2.51173 0.00232 -0.00073 0.00345 0.00272 2.51445 D5 2.97786 0.00097 0.00019 0.00497 0.00516 2.98302 D6 1.38689 0.00304 -0.00322 0.00629 0.00307 1.38996 D7 1.40328 0.00601 -0.00191 0.00487 0.00295 1.40623 D8 1.11594 -0.00123 0.00258 -0.00212 0.00047 1.11640 D9 -0.99763 -0.00483 0.00560 -0.00233 0.00327 -0.99436 D10 -1.57877 0.00013 -0.00270 0.00003 -0.00268 -1.58145 D11 1.40374 0.00730 -0.00235 0.00486 0.00251 1.40625 D12 -2.99422 -0.00205 -0.00024 -0.00453 -0.00477 -2.99899 D13 0.15757 -0.00138 -0.00014 -0.00595 -0.00609 0.15149 Item Value Threshold Pt 40 Converged? Maximum Force 0.012358 0.000450 NO RMS Force 0.004061 0.000300 NO Maximum Displacement 0.047625 0.001800 NO RMS Displacement 0.013233 0.001200 NO Predicted change in energy=-1.578246D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.478670( 1) 3 3 H 2 1.073930( 2) 1 152.206( 16) 4 4 H 1 1.083475( 3) 2 89.634( 17) 3 159.036( 30) 0 5 5 H 1 1.083801( 4) 2 135.578( 18) 3 43.075( 31) 0 6 6 H 2 1.071110( 5) 1 91.565( 19) 4 -28.573( 32) 0 7 7 C 2 1.317269( 6) 1 30.665( 20) 4 144.067( 33) 0 8 8 H 7 1.075731( 7) 2 119.888( 21) 1 170.915( 34) 0 9 9 H 1 2.186200( 8) 7 137.230( 22) 2 79.639( 35) 0 10 10 C 1 1.581333( 9) 7 109.249( 23) 2 80.571( 36) 0 11 11 H 10 1.083453( 10) 1 108.464( 24) 7 63.965( 37) 0 12 12 C 10 1.504016( 11) 1 109.249( 25) 7 -56.973( 38) 0 13 13 H 12 1.075715( 12) 10 116.722( 26) 1 -90.610( 39) 0 14 14 C 12 1.317262( 13) 10 122.798( 27) 1 80.572( 40) 0 15 15 H 14 1.073983( 14) 12 122.090( 28) 10 -171.830( 41) 0 16 16 H 14 1.071113( 15) 12 121.946( 29) 10 8.679( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.478670 3 1 0 0.500762 0.000000 3.428703 4 1 0 -1.011734 -0.387640 0.006927 5 1 0 0.554120 -0.518088 -0.774055 6 1 0 -1.061283 0.141770 2.507926 7 6 0 0.649038 -0.173528 1.345606 8 1 0 1.716487 -0.306478 1.354222 9 1 0 -0.546142 1.657666 -1.316565 10 6 0 -0.055974 1.539451 -0.357172 11 1 0 0.958890 1.907362 -0.449704 12 6 0 -0.794783 2.273640 0.727813 13 1 0 -1.857916 2.379674 0.602647 14 6 0 -0.229494 2.623762 1.864934 15 1 0 -0.795382 3.031329 2.681695 16 1 0 0.824719 2.526225 2.027428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.478670 0.000000 3 H 3.465079 1.073930 0.000000 4 H 1.083475 2.698775 3.761179 0.000000 5 H 1.083801 3.340012 4.234907 1.754664 0.000000 6 H 2.726924 1.071110 1.818767 2.556898 3.717034 7 C 1.504001 1.317269 2.095565 2.143845 2.149579 8 H 2.207753 2.074763 2.423921 3.043843 2.434222 9 H 2.186200 4.177313 5.134339 2.480259 2.497759 10 C 1.581333 3.227235 4.124648 2.181679 2.186200 11 H 2.181682 3.623931 4.346258 3.059233 2.480293 12 C 2.516114 2.977687 3.760676 2.765711 3.445125 13 H 3.078617 3.554457 4.383241 2.954476 4.013757 14 C 3.227193 2.704342 3.140506 3.623897 4.177264 15 H 4.124691 3.140511 3.380380 4.346325 5.134367 16 H 3.342520 2.695476 2.906945 3.993193 4.146007 6 7 8 9 10 6 H 0.000000 7 C 2.091794 0.000000 8 H 3.041048 1.075731 0.000000 9 H 4.146088 3.445124 4.013783 0.000000 10 C 3.342596 2.516106 3.078626 1.083824 0.000000 11 H 3.993244 2.765728 2.954520 1.754685 1.083453 12 C 2.790107 2.907734 3.654569 2.149588 1.504016 13 H 3.045148 3.654538 4.533942 2.434219 2.207764 14 C 2.695477 2.977642 3.554430 3.339992 2.478628 15 H 2.906966 3.760664 4.383221 4.234992 3.465132 16 H 3.077906 2.790055 3.045105 3.716981 2.726841 11 12 13 14 15 11 H 0.000000 12 C 2.143845 0.000000 13 H 3.043833 1.075715 0.000000 14 C 2.698710 1.317262 2.074779 0.000000 15 H 3.761174 2.095650 2.424062 1.073983 0.000000 16 H 2.556790 2.091790 3.041054 1.071113 1.818770 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2063 C2-C1-H4= 89.6337 C2-C1-H5=135.578 H4-C1-H5=108.1171 C1-C2-H6= 91.5652 H3-C2-H6=115.9667 C1-C2-C7= 30.6652 H3-C2-C7=122.0852 H6-C2-C7=121.9464 C2-C7-H8=119.8885 C2-C1-H9=127.0288 H4-C1-H9= 92.3989 H5-C1-H9= 93.4444 C2-C1-C10=103.0539 H4-C1-C10=108.4628 H5-C1-C10=108.793 H9-C1-C10= 27.9909 C1-C10-H11=108.4643 C1-C10-C12=109.2489 H11-C10-C12=110.8531 C10-C12-H13=116.7217 C10-C12-C14=122.7983 H13-C12-C14=119.8918 C12-C14-H15=122.0898 C12-C14-H16=121.9463 H15-C14-H16=115.9622 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761574 1.219919 0.212257 2 6 0 -1.318995 -1.193737 0.297996 3 1 0 -1.683985 -2.100845 -0.146147 4 1 0 -0.816448 1.263885 1.293448 5 1 0 -1.234887 2.109996 -0.185691 6 1 0 -0.873507 -1.292240 1.267076 7 6 0 -1.421080 -0.028067 -0.306974 8 1 0 -1.868778 0.031798 -1.283283 9 1 0 1.235106 2.109882 0.185704 10 6 0 0.761706 1.219839 -0.212278 11 1 0 0.816610 1.263777 -1.293447 12 6 0 1.421092 -0.028207 0.307007 13 1 0 1.868763 0.031625 1.283313 14 6 0 1.318856 -1.193837 -0.298000 15 1 0 1.683742 -2.101093 0.146055 16 1 0 0.873356 -1.292248 -1.267086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5989152 3.6525161 2.3261164 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1942081868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.675082651 A.U. after 10 cycles Convg = 0.9117D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.26D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000983166 0.001586979 0.001063725 2 6 0.002968866 -0.014229523 0.002542152 3 1 0.000414361 -0.002169869 0.000249741 4 1 -0.000138307 0.000193614 0.000234673 5 1 -0.000266364 0.000024221 0.000032757 6 1 0.000304092 -0.000836043 0.000438012 7 6 0.000899408 -0.002836470 0.000119192 8 1 0.000141438 -0.000495919 -0.000227984 9 1 0.000274299 -0.000003966 0.000070234 10 6 0.000846970 -0.000947973 0.001704550 11 1 0.000131064 -0.000064569 0.000302404 12 6 -0.000839931 0.002578365 -0.001202178 13 1 -0.000126657 0.000346834 -0.000430871 14 6 -0.002921327 0.013880642 -0.004110050 15 1 -0.000383423 0.002036197 -0.000788451 16 1 -0.000321324 0.000937480 0.000002093 ------------------------------------------------------------------- Cartesian Forces: Max 0.014229523 RMS 0.003147420 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.010354( 1) 3 H 2 0.000414( 2) 1 -0.000508( 16) 4 H 1 0.000061( 3) 2 -0.000480( 17) 3 -0.002289( 30) 0 5 H 1 -0.000171( 4) 2 0.000262( 18) 3 0.000235( 31) 0 6 H 2 -0.000400( 5) 1 0.000909( 19) 4 0.001595( 32) 0 7 C 2 -0.012564( 6) 1 -0.018441( 20) 4 0.001165( 33) 0 8 H 7 0.000200( 7) 2 0.000543( 21) 1 0.000801( 34) 0 9 H 1 -0.000114( 8) 7 -0.000597( 22) 2 0.000604( 35) 0 10 C 1 0.019419( 9) 7 0.085018( 23) 2 0.031735( 36) 0 11 H 10 0.000075( 10) 1 -0.000344( 24) 7 -0.000545( 37) 0 12 C 10 0.007201( 11) 1 0.084305( 25) 7 -0.019192( 38) 0 13 H 12 0.000209( 12) 10 -0.000395( 26) 1 -0.000890( 39) 0 14 C 12 -0.001303( 13) 10 0.023685( 27) 1 0.034031( 40) 0 15 H 14 0.000375( 14) 12 -0.001206( 28) 10 -0.003615( 41) 0 16 H 14 -0.000401( 15) 12 0.000776( 29) 10 0.001410( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.085017913 RMS 0.020985905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 40 Step number 4 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28577 B2 0.00100 0.39553 B3 0.00150 -0.00009 0.37206 B4 0.00688 0.00027 0.00405 0.37171 B5 -0.00188 0.00328 0.00066 -0.00015 0.40294 B6 -0.18103 0.00365 0.00428 -0.00717 0.00878 B7 0.00010 0.00126 -0.00028 0.00118 -0.00014 B8 0.00080 0.00010 0.00042 0.00060 0.00010 B9 0.03002 0.00051 0.00568 0.00491 -0.00321 B10 -0.00004 0.00004 -0.00091 0.00082 -0.00003 B11 -0.00577 0.00007 0.00014 -0.00066 0.00076 B12 -0.00008 -0.00005 0.00040 0.00008 0.00007 B13 0.00374 -0.00019 0.00037 -0.00009 0.00162 B14 0.00012 0.00013 0.00004 0.00003 0.00023 B15 0.00079 0.00023 -0.00003 -0.00002 -0.00010 A1 0.00903 0.00072 0.00096 0.00109 -0.02131 A2 0.00984 -0.00092 -0.00360 -0.01631 0.00222 A3 0.07993 0.00217 -0.00709 0.00071 -0.00016 A4 0.00030 -0.02268 0.00136 -0.00060 -0.00094 A5 0.42706 -0.03498 0.02881 -0.00796 0.03611 A6 -0.00660 -0.00182 -0.00398 0.00118 0.00529 A7 -0.00688 -0.00026 0.00308 0.00274 -0.00053 A8 0.07262 0.00151 -0.01161 -0.01214 -0.00774 A9 -0.00216 0.00014 0.00393 -0.00066 -0.00024 A10 0.03051 0.00195 -0.00319 0.00557 -0.01205 A11 0.00024 0.00014 0.00108 -0.00012 0.00005 A12 -0.00103 0.00060 -0.00009 0.00033 0.00091 A13 0.00014 -0.00007 0.00006 0.00002 -0.00011 A14 0.00032 -0.00024 -0.00023 0.00004 -0.00010 D1 -0.00296 0.00044 0.01362 0.00399 -0.00226 D2 0.00373 -0.00011 -0.01439 -0.00416 0.00040 D3 0.01058 0.00171 -0.00219 -0.00051 -0.00790 D4 -0.00596 -0.00226 -0.00733 0.01087 0.01113 D5 -0.00296 -0.00042 -0.00013 0.00053 0.00079 D6 -0.00015 -0.00006 -0.00066 -0.00006 -0.00015 D7 0.04768 0.00189 0.01321 -0.01410 -0.01557 D8 -0.00147 -0.00003 0.00064 0.00015 -0.00010 D9 -0.00009 0.00070 -0.00158 0.00063 -0.00496 D10 0.00052 0.00014 -0.00056 0.00024 -0.00053 D11 0.00077 0.00076 -0.00102 -0.00037 -0.00315 D12 -0.00042 -0.00016 0.00001 0.00037 -0.00061 D13 0.00067 0.00031 0.00011 0.00018 0.00022 B6 B7 B8 B9 B10 B6 0.85309 B7 0.01251 0.38896 B8 -0.00005 0.00036 0.22467 B9 -0.03097 0.00030 -0.10899 0.34073 B10 0.00061 0.00040 -0.00040 0.00903 0.37211 B11 0.00805 -0.00020 -0.00554 0.04095 0.00500 B12 -0.00012 -0.00006 0.00089 0.00033 -0.00028 B13 -0.00292 -0.00004 -0.00039 -0.00539 0.00140 B14 -0.00034 -0.00005 -0.00034 0.00128 -0.00009 B15 0.00100 0.00007 0.00007 -0.00325 0.00066 A1 0.02864 -0.00215 0.00007 -0.00043 0.00006 A2 0.02699 0.00451 0.00042 -0.00975 -0.00027 A3 -0.09280 -0.00110 0.00192 -0.02983 0.00005 A4 0.04043 0.00533 0.00012 0.00509 -0.00022 A5 -0.14363 0.05022 0.00012 0.01837 0.00162 A6 0.01379 0.00454 -0.00039 0.00012 -0.00097 A7 0.00143 -0.00112 0.63607 -0.19836 0.02493 A8 -0.06990 0.00249 -0.61869 0.33597 -0.03026 A9 0.00051 0.00091 0.00357 0.03106 -0.00313 A10 -0.03232 -0.00019 0.00658 0.18389 -0.00889 A11 0.00009 0.00002 0.00054 -0.00112 0.00391 A12 0.00197 0.00060 -0.00266 0.04276 -0.00469 A13 -0.00040 0.00024 -0.00002 0.00096 0.00070 A14 -0.00089 0.00029 0.00003 0.00392 0.00153 D1 0.00283 0.00035 0.00224 -0.02168 0.00049 D2 -0.00035 -0.00064 -0.00163 0.02258 -0.00048 D3 -0.01194 -0.00092 0.00099 0.00987 0.00014 D4 0.02333 0.00182 0.00016 -0.03435 -0.00461 D5 0.00160 0.00278 -0.00042 -0.00024 0.00068 D6 0.00002 0.00042 -0.02328 0.01405 -0.02698 D7 -0.04874 -0.00077 0.02276 0.04834 0.02953 D8 0.00073 0.00003 0.00744 -0.02206 -0.00423 D9 0.01034 0.00017 -0.01256 -0.00621 -0.01456 D10 -0.00088 0.00008 -0.00005 0.00033 0.00066 D11 0.00009 0.00056 -0.00042 0.05761 -0.00065 D12 0.00125 0.00006 0.00051 0.00191 -0.00151 D13 -0.00130 0.00038 0.00022 0.00910 -0.00177 B11 B12 B13 B14 B15 B11 0.31739 B12 0.00463 0.38900 B13 0.01771 0.00740 0.72944 B14 -0.00047 0.00126 0.00605 0.39541 B15 -0.00003 -0.00014 0.00528 0.00328 0.40294 A1 0.00010 0.00023 -0.00033 -0.00004 0.00000 A2 -0.00017 -0.00018 -0.00105 -0.00007 -0.00005 A3 -0.00257 -0.00043 -0.00160 -0.00019 -0.00031 A4 0.00048 0.00033 -0.00085 -0.00021 -0.00008 A5 -0.00920 -0.00123 0.00591 -0.00060 0.00043 A6 0.00016 -0.00003 -0.00073 -0.00016 0.00004 A7 0.05343 0.00311 0.00663 0.00323 -0.00118 A8 -0.03219 -0.00420 -0.00674 -0.00146 -0.01098 A9 -0.02704 -0.00228 0.00327 0.00032 -0.00146 A10 0.00997 -0.00048 -0.01168 0.00040 -0.00935 A11 0.03541 -0.00401 -0.04246 0.00172 -0.00510 A12 0.06255 -0.02503 0.00547 0.00815 -0.01520 A13 0.00547 -0.00222 0.04013 0.00082 -0.02167 A14 -0.00121 0.00539 0.04164 -0.02275 -0.00033 D1 -0.00180 -0.00055 -0.00067 -0.00019 -0.00045 D2 0.00169 0.00061 0.00103 0.00010 0.00011 D3 0.00112 0.00042 -0.00130 0.00038 0.00027 D4 0.00476 -0.00076 0.00128 -0.00032 0.00043 D5 -0.00048 -0.00008 0.00054 -0.00012 0.00052 D6 0.04788 -0.00203 0.01011 0.00194 0.00041 D7 -0.05514 0.00254 -0.00887 -0.00110 -0.00454 D8 0.03473 0.00388 -0.00159 -0.00082 0.00183 D9 -0.00123 -0.00530 0.01763 0.00292 -0.00651 D10 0.00629 -0.00344 -0.00333 0.00067 -0.00151 D11 0.02151 0.00242 0.01247 0.00071 -0.01337 D12 0.00093 -0.00024 0.00002 0.00049 -0.00053 D13 0.00753 -0.00043 0.00082 -0.00003 -0.00675 A1 A2 A3 A4 A5 A1 0.26911 A2 0.00082 0.27356 A3 0.00592 0.03491 0.27898 A4 0.11809 0.00116 -0.00089 0.27654 A5 -0.17274 0.19471 -0.07530 0.14662 2.49661 A6 -0.00354 -0.02000 0.00658 0.01815 -0.27291 A7 -0.00058 -0.00011 -0.00771 -0.00019 -0.01198 A8 0.00080 0.02704 0.07508 0.01447 0.02112 A9 0.00020 -0.00763 0.00635 -0.00043 -0.01150 A10 0.00037 0.00756 -0.02304 0.01725 -0.07281 A11 0.00012 -0.00091 0.00017 0.00031 -0.00301 A12 0.00104 -0.00099 -0.00249 0.00003 -0.01018 A13 0.00045 -0.00004 -0.00060 -0.00008 -0.00161 A14 -0.00022 -0.00003 -0.00009 -0.00056 0.00054 D1 0.00437 -0.07847 -0.00365 0.00673 -0.01885 D2 0.00131 0.07702 0.00130 0.00081 0.00455 D3 -0.00468 -0.00214 -0.00269 -0.00626 -0.00234 D4 0.00027 0.09221 -0.02766 -0.00120 0.11686 D5 -0.00553 -0.00062 0.00082 0.00106 0.01164 D6 -0.00009 -0.00213 0.00203 -0.00013 0.00381 D7 -0.00193 -0.02026 0.09234 0.01700 -0.08166 D8 -0.00003 0.00267 -0.00004 -0.00018 -0.00048 D9 -0.00289 0.00440 -0.00470 0.00218 0.00287 D10 -0.00044 0.00008 -0.00091 -0.00026 -0.00050 D11 -0.00061 0.00013 -0.00076 0.00376 -0.01803 D12 -0.00002 0.00025 -0.00178 0.00085 0.00128 D13 -0.00010 -0.00054 -0.00160 -0.00025 0.00341 A6 A7 A8 A9 A10 A6 0.29761 A7 0.00213 3.58431 A8 -0.00237 -3.62615 4.50632 A9 -0.00134 -0.07225 0.05283 0.27032 A10 -0.00034 -0.09987 0.54106 0.04775 0.82615 A11 0.00018 -0.00917 0.00761 -0.01298 -0.00931 A12 -0.00142 0.04789 0.04718 0.00794 0.06396 A13 0.00001 0.00656 -0.00656 0.00030 0.00009 A14 -0.00027 -0.00347 0.01727 0.00015 0.01094 D1 0.00026 -0.00817 0.06519 0.00396 -0.01490 D2 0.00038 0.00670 -0.05671 -0.00418 0.01495 D3 0.00093 -0.00315 0.04986 0.00077 0.04647 D4 -0.01040 0.00007 -0.01423 -0.03329 -0.02276 D5 -0.00734 0.00038 -0.01003 0.00071 -0.00366 D6 -0.00184 -0.04296 0.05069 0.09093 -0.10678 D7 -0.00070 0.04230 0.16094 -0.06255 0.27134 D8 0.00055 -0.13521 0.14438 -0.01193 -0.06853 D9 0.00054 0.15839 -0.24695 0.07369 -0.08983 D10 0.00002 -0.00400 0.00743 -0.00499 0.00771 D11 -0.00030 -0.00931 0.20098 -0.00118 0.19434 D12 0.00031 -0.00523 0.00411 0.00249 0.01699 D13 0.00012 -0.00394 0.04276 0.00315 0.04370 A11 A12 A13 A14 D1 A11 0.29647 A12 0.15275 0.40598 A13 0.00329 0.02575 0.27198 A14 -0.01828 -0.01315 0.11943 0.27671 D1 -0.00146 -0.00057 -0.00024 0.00048 0.15311 D2 0.00128 0.00029 0.00034 -0.00002 -0.12480 D3 -0.00004 -0.00106 -0.00015 -0.00020 -0.01002 D4 0.00024 0.00178 0.00027 0.00023 -0.07606 D5 0.00011 -0.00104 0.00040 0.00024 0.01723 D6 -0.00668 0.03502 0.00646 0.00049 -0.00035 D7 0.00573 -0.02126 -0.00780 0.00113 0.07848 D8 0.01621 -0.00065 0.00039 0.00132 0.00148 D9 -0.02355 0.03008 0.00148 -0.00015 0.00073 D10 0.01425 0.01542 0.00022 0.00035 -0.00021 D11 -0.00879 0.05992 -0.00201 0.01303 0.00186 D12 0.00377 -0.00006 -0.00415 -0.00068 -0.00077 D13 0.00512 0.01661 0.00106 0.00440 -0.00111 D2 D3 D4 D5 D6 D2 0.12440 D3 0.00004 0.14113 D4 0.05667 -0.13439 0.41120 D5 -0.00021 0.04866 -0.06895 0.09532 D6 0.00027 -0.00019 0.00060 0.00075 0.50574 D7 -0.07782 0.05024 -0.27786 -0.00304 -0.50949 D8 -0.00140 -0.00044 -0.00102 -0.00002 0.15876 D9 -0.00051 0.01583 -0.01883 -0.00106 0.18043 D10 0.00027 -0.00072 0.00147 -0.00069 -0.00139 D11 -0.00144 0.01898 -0.01938 -0.00221 0.00240 D12 0.00117 -0.00025 0.00140 -0.00020 -0.00608 D13 0.00102 -0.00056 0.00116 0.00060 -0.00212 D7 D8 D9 D10 D11 D7 0.90754 D8 -0.15652 0.24098 D9 -0.15484 -0.12504 0.28657 D10 0.00336 0.00206 -0.00174 0.10247 D11 0.08807 0.00530 0.01957 -0.09620 0.24093 D12 0.00492 -0.00207 -0.00116 -0.03208 0.03226 D13 0.01646 -0.00097 0.01275 -0.04229 0.08428 D12 D13 D12 0.08987 D13 -0.01477 0.10125 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 97.50200 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68401 0.00000 -0.00159 0.00096 -0.00062 4.68338 B2 2.02943 0.00006 0.00140 -0.00414 -0.00274 2.02670 B3 2.04747 0.00001 0.00026 -0.00085 -0.00058 2.04689 B4 2.04809 0.00000 -0.00017 0.00031 0.00014 2.04823 B5 2.02411 0.00000 -0.00034 0.00076 0.00043 2.02453 B6 2.48928 -0.00003 0.00002 0.00032 0.00034 2.48962 B7 2.03284 0.00005 0.00106 -0.00316 -0.00210 2.03073 B8 4.13132 -0.00001 0.00161 -0.00012 0.00148 4.13281 B9 2.98829 -0.00003 0.00238 -0.00101 0.00137 2.98965 B10 2.04743 0.00002 0.00046 -0.00140 -0.00094 2.04649 B11 2.84218 -0.00001 -0.00057 0.00036 -0.00021 2.84197 B12 2.03281 0.00006 0.00116 -0.00346 -0.00230 2.03051 B13 2.48927 -0.00003 0.00005 0.00025 0.00029 2.48956 B14 2.02953 0.00003 0.00096 -0.00284 -0.00187 2.02766 B15 2.02411 0.00000 -0.00035 0.00081 0.00045 2.02456 A1 2.65650 0.00002 0.00000 0.00002 0.00003 2.65653 A2 1.56440 0.00000 0.00117 -0.00048 0.00069 1.56509 A3 2.36628 0.00000 0.00235 -0.00113 0.00122 2.36750 A4 1.59811 0.00000 0.00009 -0.00022 -0.00012 1.59799 A5 0.53521 -0.00002 0.00042 -0.00017 0.00025 0.53546 A6 2.09245 0.00000 0.00002 -0.00007 -0.00005 2.09240 A7 2.39511 0.00000 -0.00139 0.00075 -0.00064 2.39447 A8 1.90676 0.00001 -0.00106 0.00043 -0.00063 1.90613 A9 1.89306 -0.00001 -0.00047 0.00029 -0.00018 1.89288 A10 1.90675 0.00001 -0.00107 0.00046 -0.00061 1.90614 A11 2.03718 -0.00001 0.00017 0.00009 0.00026 2.03744 A12 2.14324 0.00003 -0.00083 0.00022 -0.00061 2.14263 A13 2.13087 0.00001 0.00020 -0.00011 0.00009 2.13096 A14 2.12836 -0.00001 0.00006 -0.00010 -0.00004 2.12832 D1 2.77570 0.00000 0.00500 -0.00218 0.00282 2.77852 D2 0.75181 0.00000 0.00208 -0.00095 0.00114 0.75294 D3 -0.49869 0.00000 0.00161 -0.00065 0.00096 -0.49773 D4 2.51445 0.00000 -0.00348 0.00167 -0.00181 2.51264 D5 2.98302 0.00000 -0.00503 0.00233 -0.00270 2.98032 D6 1.38996 -0.00001 -0.00642 0.00322 -0.00320 1.38676 D7 1.40623 -0.00001 -0.00496 0.00244 -0.00252 1.40370 D8 1.11640 0.00001 0.00219 -0.00118 0.00101 1.11742 D9 -0.99436 0.00006 0.00255 -0.00155 0.00100 -0.99337 D10 -1.58145 -0.00001 -0.00009 0.00022 0.00013 -1.58132 D11 1.40625 -0.00002 -0.00498 0.00248 -0.00250 1.40375 D12 -2.99899 0.00000 0.00458 -0.00212 0.00247 -2.99652 D13 0.15149 0.00000 0.00604 -0.00278 0.00326 0.15474 Item Value Threshold Pt 40 Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003256 0.001800 NO RMS Displacement 0.001489 0.001200 NO Predicted change in energy=-7.245173D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.478340( 1) 3 3 H 2 1.072481( 2) 1 152.208( 16) 4 4 H 1 1.083166( 3) 2 89.673( 17) 3 159.198( 30) 0 5 5 H 1 1.083875( 4) 2 135.648( 18) 3 43.141( 31) 0 6 6 H 2 1.071336( 5) 1 91.558( 19) 4 -28.518( 32) 0 7 7 C 2 1.317448( 6) 1 30.680( 20) 4 143.964( 33) 0 8 8 H 7 1.074618( 7) 2 119.886( 21) 1 170.760( 34) 0 9 9 H 1 2.186986( 8) 7 137.193( 22) 2 79.455( 35) 0 10 10 C 1 1.582056( 9) 7 109.213( 23) 2 80.426( 36) 0 11 11 H 10 1.082954( 10) 1 108.454( 24) 7 64.023( 37) 0 12 12 C 10 1.503905( 11) 1 109.214( 25) 7 -56.916( 38) 0 13 13 H 12 1.074498( 12) 10 116.736( 26) 1 -90.603( 39) 0 14 14 C 12 1.317419( 13) 10 122.763( 27) 1 80.429( 40) 0 15 15 H 14 1.072993( 14) 12 122.095( 28) 10 -171.688( 41) 0 16 16 H 14 1.071353( 15) 12 121.944( 29) 10 8.866( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.478340 3 1 0 0.500062 0.000000 3.427104 4 1 0 -1.012538 -0.384677 0.006180 5 1 0 0.552880 -0.518110 -0.775030 6 1 0 -1.061245 0.143772 2.507471 7 6 0 0.648594 -0.176632 1.345292 8 1 0 1.714631 -0.311887 1.354018 9 1 0 -0.542809 1.662062 -1.313703 10 6 0 -0.051908 1.540915 -0.354668 11 1 0 0.963522 1.905715 -0.447464 12 6 0 -0.787656 2.274531 0.732628 13 1 0 -1.849470 2.383487 0.609232 14 6 0 -0.220314 2.617954 1.870948 15 1 0 -0.783776 3.022735 2.689469 16 1 0 0.834153 2.517653 2.031684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.478340 0.000000 3 H 3.463395 1.072481 0.000000 4 H 1.083166 2.699034 3.760140 0.000000 5 H 1.083875 3.340438 4.234283 1.754602 0.000000 6 H 2.726596 1.071336 1.817711 2.556969 3.717298 7 C 1.503890 1.317448 2.094564 2.143796 2.149775 8 H 2.206943 2.073965 2.422836 3.042928 2.434140 9 H 2.186986 4.175725 5.130817 2.480299 2.498770 10 C 1.582056 3.225375 4.120787 2.181955 2.186791 11 H 2.181823 3.622216 4.342674 3.058841 2.480091 12 C 2.516076 2.973450 3.753920 2.765807 3.445128 13 H 3.077777 3.548959 4.375124 2.954126 4.013319 14 C 3.225317 2.696506 3.129575 3.622261 4.175395 15 H 4.121223 3.129826 3.365899 4.343136 5.130983 16 H 3.340977 2.689589 2.897825 3.992049 4.143985 6 7 8 9 10 6 H 0.000000 7 C 2.092097 0.000000 8 H 3.040323 1.074618 0.000000 9 H 4.144316 3.445359 4.013633 0.000000 10 C 3.341049 2.516055 3.077847 1.084163 0.000000 11 H 3.991963 2.765741 2.954194 1.754643 1.082954 12 C 2.786585 2.906265 3.652003 2.150009 1.503905 13 H 3.039890 3.651892 4.530183 2.434235 2.206867 14 C 2.689591 2.973386 3.548971 3.340619 2.478254 15 H 2.898024 3.754257 4.375520 4.234960 3.463841 16 H 3.074771 2.786528 3.039863 3.717482 2.726499 11 12 13 14 15 11 H 0.000000 12 C 2.143657 0.000000 13 H 3.042663 1.074498 0.000000 14 C 2.698849 1.317419 2.073898 0.000000 15 H 3.760470 2.095007 2.423164 1.072993 0.000000 16 H 2.556830 2.092110 3.040264 1.071353 1.818099 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2078 C2-C1-H4= 89.6731 C2-C1-H5=135.6477 H4-C1-H5=108.1286 C1-C2-H6= 91.5582 H3-C2-H6=115.9649 C1-C2-C7= 30.6798 H3-C2-C7=122.0916 H6-C2-C7=121.9414 C2-C7-H8=119.8856 C2-C1-H9=126.9194 H4-C1-H9= 92.3677 H5-C1-H9= 93.4605 C2-C1-C10=102.9548 H4-C1-C10=108.4523 H5-C1-C10=108.7851 H9-C1-C10= 27.9909 C1-C10-H11=108.4539 C1-C10-C12=109.2138 H11-C10-C12=110.8763 C10-C12-H13=116.7365 C10-C12-C14=122.7635 H13-C12-C14=119.8914 C12-C14-H15=122.0952 C12-C14-H16=121.9439 H15-C14-H16=115.9587 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761932 1.220268 0.212410 2 6 0 -1.314961 -1.194065 0.297996 3 1 0 -1.676613 -2.100880 -0.145975 4 1 0 -0.816508 1.264741 1.293285 5 1 0 -1.235323 2.110155 -0.186071 6 1 0 -0.869905 -1.291541 1.267626 7 6 0 -1.420433 -0.028248 -0.306501 8 1 0 -1.867474 0.030616 -1.281946 9 1 0 1.235575 2.110316 0.186108 10 6 0 0.762011 1.220202 -0.212444 11 1 0 0.816611 1.264643 -1.293107 12 6 0 1.420441 -0.028342 0.306532 13 1 0 1.867411 0.030516 1.281878 14 6 0 1.314850 -1.194086 -0.298021 15 1 0 1.676595 -2.101427 0.146037 16 1 0 0.869779 -1.291508 -1.267668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5975936 3.6622100 2.3294782 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2838565878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.674761734 A.U. after 9 cycles Convg = 0.4598D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.16D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000748983 0.001714192 0.001003426 2 6 0.002325366 -0.014499495 0.001521053 3 1 0.000914132 -0.002222446 0.001219760 4 1 -0.000323960 0.000120626 0.000239829 5 1 -0.000298985 0.000059415 0.000070631 6 1 0.000489922 -0.000865896 0.000423091 7 6 0.000010335 -0.002677405 0.000219523 8 1 0.000949680 -0.000610300 -0.000234522 9 1 0.000377956 -0.000039984 0.000287660 10 6 0.000427170 -0.001121556 0.001539877 11 1 0.000443402 0.000048868 0.000276602 12 6 0.000085745 0.002484172 -0.000992389 13 1 -0.001005173 0.000444645 -0.000545865 14 6 -0.002360779 0.013837182 -0.004770202 15 1 -0.000766698 0.002369136 -0.000228567 16 1 -0.000519129 0.000958844 -0.000029906 ------------------------------------------------------------------- Cartesian Forces: Max 0.014499495 RMS 0.003162071 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.010495( 1) 3 H 2 0.001505( 2) 1 -0.000486( 16) 4 H 1 0.000261( 3) 2 -0.000488( 17) 3 -0.002331( 30) 0 5 H 1 -0.000231( 4) 2 0.000278( 18) 3 0.000231( 31) 0 6 H 2 -0.000590( 5) 1 0.000889( 19) 4 0.001603( 32) 0 7 C 2 -0.012893( 6) 1 -0.018823( 20) 4 0.001194( 33) 0 8 H 7 0.001017( 7) 2 0.000572( 21) 1 0.000818( 34) 0 9 H 1 -0.000297( 8) 7 -0.001260( 22) 2 0.000603( 35) 0 10 C 1 0.019713( 9) 7 0.087075( 23) 2 0.032357( 36) 0 11 H 10 0.000409( 10) 1 -0.000341( 24) 7 -0.000552( 37) 0 12 C 10 0.007288( 11) 1 0.085700( 25) 7 -0.019269( 38) 0 13 H 12 0.001101( 12) 10 -0.000412( 26) 1 -0.000911( 39) 0 14 C 12 -0.001441( 13) 10 0.024043( 27) 1 0.034664( 40) 0 15 H 14 0.001122( 14) 12 -0.001212( 28) 10 -0.003699( 41) 0 16 H 14 -0.000605( 15) 12 0.000765( 29) 10 0.001417( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.087075241 RMS 0.021402439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 40 Step number 5 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28591 B2 0.00100 0.39895 B3 0.00150 -0.00009 0.37275 B4 0.00688 0.00027 0.00405 0.37156 B5 -0.00189 0.00327 0.00065 -0.00015 0.40240 B6 -0.18096 0.00360 0.00429 -0.00717 0.00879 B7 0.00009 0.00125 -0.00028 0.00118 -0.00014 B8 0.00079 0.00010 0.00042 0.00060 0.00010 B9 0.03028 0.00051 0.00566 0.00489 -0.00323 B10 -0.00005 0.00004 -0.00091 0.00082 -0.00003 B11 -0.00588 0.00007 0.00013 -0.00067 0.00078 B12 -0.00008 -0.00005 0.00040 0.00008 0.00007 B13 0.00384 -0.00019 0.00037 -0.00009 0.00163 B14 0.00012 0.00013 0.00004 0.00003 0.00023 B15 0.00081 0.00023 -0.00003 -0.00002 -0.00011 A1 0.00907 0.00072 0.00097 0.00110 -0.02137 A2 0.00987 -0.00092 -0.00359 -0.01634 0.00222 A3 0.07998 0.00217 -0.00713 0.00071 -0.00016 A4 0.00034 -0.02265 0.00136 -0.00060 -0.00105 A5 0.42730 -0.03494 0.02878 -0.00796 0.03609 A6 -0.00661 -0.00182 -0.00398 0.00117 0.00530 A7 -0.00687 -0.00026 0.00309 0.00273 -0.00054 A8 0.07293 0.00149 -0.01161 -0.01213 -0.00779 A9 -0.00219 0.00014 0.00392 -0.00066 -0.00024 A10 0.03092 0.00196 -0.00320 0.00555 -0.01213 A11 0.00024 0.00014 0.00107 -0.00012 0.00005 A12 -0.00110 0.00061 -0.00010 0.00032 0.00093 A13 0.00014 -0.00008 0.00006 0.00002 -0.00011 A14 0.00032 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00286 0.00045 0.01358 0.00400 -0.00229 D2 0.00361 -0.00011 -0.01435 -0.00416 0.00040 D3 0.01073 0.00173 -0.00220 -0.00051 -0.00803 D4 -0.00612 -0.00228 -0.00727 0.01084 0.01129 D5 -0.00293 -0.00043 -0.00012 0.00052 0.00080 D6 -0.00016 -0.00006 -0.00066 -0.00007 -0.00015 D7 0.04817 0.00190 0.01319 -0.01408 -0.01574 D8 -0.00147 -0.00003 0.00064 0.00014 -0.00010 D9 0.00002 0.00069 -0.00158 0.00063 -0.00505 D10 0.00053 0.00014 -0.00056 0.00024 -0.00054 D11 0.00075 0.00075 -0.00103 -0.00037 -0.00318 D12 -0.00042 -0.00016 0.00001 0.00037 -0.00061 D13 0.00069 0.00031 0.00011 0.00018 0.00022 B6 B7 B8 B9 B10 B6 0.85217 B7 0.01248 0.39155 B8 -0.00005 0.00036 0.22423 B9 -0.03122 0.00030 -0.10881 0.34071 B10 0.00062 0.00040 -0.00040 0.00900 0.37322 B11 0.00821 -0.00020 -0.00554 0.04115 0.00499 B12 -0.00011 -0.00005 0.00089 0.00032 -0.00028 B13 -0.00308 -0.00004 -0.00039 -0.00541 0.00141 B14 -0.00035 -0.00005 -0.00034 0.00128 -0.00009 B15 0.00099 0.00007 0.00007 -0.00328 0.00065 A1 0.02859 -0.00215 0.00006 -0.00043 0.00006 A2 0.02689 0.00450 0.00041 -0.00967 -0.00026 A3 -0.09284 -0.00110 0.00191 -0.02973 0.00006 A4 0.04036 0.00533 0.00012 0.00518 -0.00021 A5 -0.14359 0.05012 0.00012 0.01823 0.00162 A6 0.01381 0.00456 -0.00039 0.00011 -0.00097 A7 0.00142 -0.00112 0.63483 -0.19747 0.02485 A8 -0.07025 0.00248 -0.61751 0.33770 -0.03021 A9 0.00055 0.00090 0.00356 0.03108 -0.00316 A10 -0.03265 -0.00020 0.00652 0.18650 -0.00890 A11 0.00009 0.00002 0.00054 -0.00111 0.00391 A12 0.00212 0.00060 -0.00268 0.04330 -0.00467 A13 -0.00042 0.00024 -0.00002 0.00096 0.00069 A14 -0.00090 0.00029 0.00003 0.00397 0.00153 D1 0.00275 0.00035 0.00223 -0.02166 0.00049 D2 -0.00021 -0.00064 -0.00163 0.02257 -0.00048 D3 -0.01221 -0.00094 0.00099 0.01012 0.00014 D4 0.02358 0.00185 0.00017 -0.03464 -0.00460 D5 0.00161 0.00281 -0.00042 -0.00025 0.00068 D6 0.00004 0.00042 -0.02384 0.01419 -0.02701 D7 -0.04914 -0.00077 0.02330 0.04941 0.02954 D8 0.00072 0.00003 0.00741 -0.02203 -0.00422 D9 0.01025 0.00017 -0.01252 -0.00639 -0.01456 D10 -0.00091 0.00008 -0.00004 0.00033 0.00066 D11 0.00014 0.00056 -0.00041 0.05873 -0.00065 D12 0.00130 0.00006 0.00051 0.00192 -0.00151 D13 -0.00137 0.00038 0.00022 0.00933 -0.00177 B11 B12 B13 B14 B15 B11 0.31751 B12 0.00462 0.39183 B13 0.01782 0.00738 0.72878 B14 -0.00047 0.00125 0.00602 0.39774 B15 -0.00003 -0.00014 0.00527 0.00327 0.40236 A1 0.00010 0.00023 -0.00035 -0.00005 0.00001 A2 -0.00017 -0.00018 -0.00106 -0.00007 -0.00005 A3 -0.00256 -0.00042 -0.00159 -0.00019 -0.00031 A4 0.00049 0.00033 -0.00087 -0.00022 -0.00008 A5 -0.00929 -0.00123 0.00592 -0.00061 0.00043 A6 0.00016 -0.00003 -0.00073 -0.00017 0.00005 A7 0.05351 0.00310 0.00667 0.00323 -0.00117 A8 -0.03200 -0.00420 -0.00659 -0.00146 -0.01106 A9 -0.02704 -0.00227 0.00329 0.00032 -0.00146 A10 0.01013 -0.00048 -0.01161 0.00038 -0.00940 A11 0.03544 -0.00401 -0.04248 0.00172 -0.00509 A12 0.06266 -0.02500 0.00559 0.00814 -0.01522 A13 0.00549 -0.00222 0.04013 0.00082 -0.02172 A14 -0.00120 0.00538 0.04163 -0.02273 -0.00040 D1 -0.00179 -0.00055 -0.00065 -0.00019 -0.00045 D2 0.00168 0.00060 0.00103 0.00009 0.00011 D3 0.00114 0.00043 -0.00137 0.00038 0.00026 D4 0.00475 -0.00076 0.00131 -0.00032 0.00044 D5 -0.00049 -0.00007 0.00054 -0.00011 0.00052 D6 0.04782 -0.00204 0.01015 0.00194 0.00041 D7 -0.05514 0.00256 -0.00882 -0.00111 -0.00458 D8 0.03473 0.00387 -0.00160 -0.00082 0.00183 D9 -0.00118 -0.00529 0.01768 0.00291 -0.00660 D10 0.00630 -0.00348 -0.00340 0.00068 -0.00153 D11 0.02181 0.00247 0.01268 0.00070 -0.01352 D12 0.00087 -0.00024 -0.00001 0.00050 -0.00053 D13 0.00763 -0.00044 0.00078 -0.00005 -0.00687 A1 A2 A3 A4 A5 A1 0.26907 A2 0.00083 0.27346 A3 0.00594 0.03521 0.27882 A4 0.11814 0.00115 -0.00089 0.27660 A5 -0.17264 0.19438 -0.07537 0.14651 2.49695 A6 -0.00359 -0.02000 0.00660 0.01816 -0.27281 A7 -0.00056 -0.00009 -0.00770 -0.00019 -0.01195 A8 0.00083 0.02690 0.07488 0.01472 0.01999 A9 0.00020 -0.00759 0.00635 -0.00043 -0.01150 A10 0.00043 0.00760 -0.02299 0.01757 -0.07409 A11 0.00013 -0.00090 0.00018 0.00031 -0.00301 A12 0.00105 -0.00099 -0.00248 0.00004 -0.01035 A13 0.00046 -0.00004 -0.00059 -0.00008 -0.00162 A14 -0.00023 -0.00003 -0.00009 -0.00057 0.00054 D1 0.00444 -0.07844 -0.00365 0.00684 -0.01918 D2 0.00131 0.07699 0.00132 0.00082 0.00461 D3 -0.00469 -0.00214 -0.00268 -0.00635 -0.00256 D4 0.00023 0.09212 -0.02782 -0.00124 0.11746 D5 -0.00562 -0.00060 0.00083 0.00109 0.01214 D6 -0.00009 -0.00213 0.00204 -0.00013 0.00382 D7 -0.00189 -0.02000 0.09208 0.01732 -0.08261 D8 -0.00003 0.00265 -0.00003 -0.00018 -0.00048 D9 -0.00291 0.00442 -0.00469 0.00229 0.00273 D10 -0.00044 0.00008 -0.00091 -0.00026 -0.00054 D11 -0.00060 0.00014 -0.00077 0.00387 -0.01843 D12 -0.00001 0.00025 -0.00177 0.00086 0.00132 D13 -0.00010 -0.00055 -0.00160 -0.00025 0.00342 A6 A7 A8 A9 A10 A6 0.29761 A7 0.00212 3.58126 A8 -0.00240 -3.62314 4.51194 A9 -0.00134 -0.07209 0.05270 0.27020 A10 -0.00038 -0.09998 0.54911 0.04767 0.83458 A11 0.00018 -0.00917 0.00761 -0.01297 -0.00932 A12 -0.00144 0.04805 0.04851 0.00795 0.06503 A13 0.00001 0.00659 -0.00653 0.00030 0.00013 A14 -0.00027 -0.00347 0.01741 0.00016 0.01104 D1 0.00027 -0.00816 0.06515 0.00397 -0.01490 D2 0.00038 0.00670 -0.05677 -0.00419 0.01493 D3 0.00094 -0.00315 0.05086 0.00078 0.04764 D4 -0.01045 0.00005 -0.01512 -0.03331 -0.02389 D5 -0.00754 0.00038 -0.01013 0.00071 -0.00374 D6 -0.00184 -0.04544 0.05352 0.09104 -0.10673 D7 -0.00070 0.04478 0.16230 -0.06267 0.27533 D8 0.00055 -0.13494 0.14427 -0.01188 -0.06845 D9 0.00055 0.15869 -0.24723 0.07364 -0.08991 D10 0.00002 -0.00403 0.00754 -0.00502 0.00782 D11 -0.00031 -0.00938 0.20499 -0.00123 0.19840 D12 0.00031 -0.00521 0.00403 0.00250 0.01680 D13 0.00012 -0.00393 0.04378 0.00316 0.04458 A11 A12 A13 A14 D1 A11 0.29646 A12 0.15269 0.40631 A13 0.00332 0.02587 0.27200 A14 -0.01830 -0.01314 0.11949 0.27675 D1 -0.00146 -0.00057 -0.00023 0.00049 0.15280 D2 0.00128 0.00028 0.00033 -0.00002 -0.12446 D3 -0.00005 -0.00106 -0.00014 -0.00019 -0.01004 D4 0.00024 0.00179 0.00026 0.00021 -0.07601 D5 0.00012 -0.00108 0.00040 0.00023 0.01723 D6 -0.00670 0.03507 0.00647 0.00050 -0.00034 D7 0.00575 -0.02102 -0.00780 0.00116 0.07846 D8 0.01622 -0.00067 0.00039 0.00132 0.00148 D9 -0.02358 0.03041 0.00148 -0.00010 0.00074 D10 0.01442 0.01566 0.00022 0.00036 -0.00022 D11 -0.00898 0.06104 -0.00198 0.01317 0.00186 D12 0.00382 -0.00020 -0.00426 -0.00073 -0.00077 D13 0.00520 0.01693 0.00118 0.00450 -0.00111 D2 D3 D4 D5 D6 D2 0.12405 D3 0.00005 0.14160 D4 0.05659 -0.13486 0.41184 D5 -0.00022 0.04861 -0.06890 0.09530 D6 0.00026 -0.00018 0.00058 0.00075 0.50743 D7 -0.07781 0.05138 -0.27898 -0.00310 -0.51120 D8 -0.00140 -0.00045 -0.00100 -0.00003 0.15903 D9 -0.00049 0.01624 -0.01927 -0.00106 0.18040 D10 0.00028 -0.00072 0.00147 -0.00070 -0.00140 D11 -0.00145 0.01948 -0.01986 -0.00225 0.00236 D12 0.00117 -0.00024 0.00139 -0.00020 -0.00606 D13 0.00102 -0.00058 0.00117 0.00060 -0.00210 D7 D8 D9 D10 D11 D7 0.91244 D8 -0.15680 0.24099 D9 -0.15384 -0.12503 0.28672 D10 0.00343 0.00208 -0.00178 0.10245 D11 0.09025 0.00535 0.02049 -0.09608 0.24402 D12 0.00489 -0.00208 -0.00108 -0.03205 0.03221 D13 0.01688 -0.00097 0.01312 -0.04223 0.08524 D12 D13 D12 0.08994 D13 -0.01477 0.10159 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 85.16737 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68338 -0.00008 -0.00100 0.00287 0.00187 4.68526 B2 2.02670 0.00138 0.00476 -0.04949 -0.04473 1.98197 B3 2.04689 0.00026 0.00094 -0.01023 -0.00928 2.03760 B4 2.04823 -0.00008 -0.00034 0.00323 0.00289 2.05112 B5 2.02453 -0.00024 -0.00084 0.00882 0.00797 2.03250 B6 2.48962 -0.00015 -0.00037 0.00490 0.00454 2.49415 B7 2.03073 0.00105 0.00360 -0.03786 -0.03426 1.99647 B8 4.13281 -0.00022 0.00004 0.00958 0.00963 4.14243 B9 2.98965 -0.00005 0.00099 0.00273 0.00372 2.99337 B10 2.04649 0.00044 0.00156 -0.01670 -0.01514 2.03134 B11 2.84197 -0.00002 -0.00037 0.00135 0.00098 2.84294 B12 2.03051 0.00114 0.00395 -0.04138 -0.03743 1.99308 B13 2.48956 -0.00012 -0.00029 0.00405 0.00376 2.49332 B14 2.02766 0.00094 0.00323 -0.03388 -0.03065 1.99701 B15 2.02456 -0.00025 -0.00089 0.00927 0.00838 2.03295 A1 2.65653 0.00001 -0.00003 0.00014 0.00012 2.65664 A2 1.56509 -0.00001 0.00046 0.00091 0.00137 1.56646 A3 2.36750 0.00001 0.00115 -0.00033 0.00081 2.36831 A4 1.59799 0.00003 0.00024 -0.00223 -0.00199 1.59601 A5 0.53546 -0.00004 0.00016 0.00058 0.00075 0.53621 A6 2.09240 0.00002 0.00008 -0.00085 -0.00076 2.09163 A7 2.39447 -0.00017 -0.00076 0.00131 0.00055 2.39502 A8 1.90613 0.00012 -0.00043 -0.00089 -0.00132 1.90481 A9 1.89288 -0.00002 -0.00028 0.00097 0.00069 1.89356 A10 1.90614 0.00003 -0.00046 -0.00059 -0.00105 1.90509 A11 2.03744 -0.00006 -0.00011 0.00253 0.00243 2.03986 A12 2.14263 0.00009 -0.00021 -0.00269 -0.00290 2.13973 A13 2.13096 0.00001 0.00010 -0.00025 -0.00015 2.13082 A14 2.12832 0.00000 0.00012 -0.00086 -0.00074 2.12759 D1 2.77852 -0.00003 0.00215 0.00296 0.00511 2.78363 D2 0.75294 0.00000 0.00094 0.00081 0.00175 0.75470 D3 -0.49773 -0.00003 0.00062 0.00243 0.00305 -0.49468 D4 2.51264 0.00002 -0.00168 0.00079 -0.00089 2.51175 D5 2.98032 0.00002 -0.00233 -0.00089 -0.00322 2.97710 D6 1.38676 -0.00004 -0.00326 0.00363 0.00037 1.38712 D7 1.40370 -0.00001 -0.00246 0.00180 -0.00066 1.40305 D8 1.11742 0.00003 0.00119 -0.00277 -0.00158 1.11583 D9 -0.99337 0.00018 0.00158 -0.00595 -0.00437 -0.99774 D10 -1.58132 -0.00006 -0.00023 0.00321 0.00297 -1.57835 D11 1.40375 -0.00003 -0.00250 0.00219 -0.00031 1.40344 D12 -2.99652 -0.00003 0.00212 0.00071 0.00283 -2.99369 D13 0.15474 -0.00003 0.00276 0.00159 0.00435 0.15909 Item Value Threshold Pt 40 Converged? Maximum Force 0.001382 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.044730 0.001800 NO RMS Displacement 0.012201 0.001200 NO Predicted change in energy=-1.207604D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.479330( 1) 3 3 H 2 1.048811( 2) 1 152.214( 16) 4 4 H 1 1.078254( 3) 2 89.752( 17) 3 159.490( 30) 0 5 5 H 1 1.085404( 4) 2 135.694( 18) 3 43.241( 31) 0 6 6 H 2 1.075555( 5) 1 91.444( 19) 4 -28.343( 32) 0 7 7 C 2 1.319848( 6) 1 30.723( 20) 4 143.913( 33) 0 8 8 H 7 1.056489( 7) 2 119.842( 21) 1 170.575( 34) 0 9 9 H 1 2.192080( 8) 7 137.224( 22) 2 79.476( 35) 0 10 10 C 1 1.584025( 9) 7 109.138( 23) 2 80.389( 36) 0 11 11 H 10 1.074941( 10) 1 108.493( 24) 7 63.933( 37) 0 12 12 C 10 1.504421( 11) 1 109.154( 25) 7 -57.166( 38) 0 13 13 H 12 1.054690( 12) 10 116.876( 26) 1 -90.433( 39) 0 14 14 C 12 1.319410( 13) 10 122.597( 27) 1 80.411( 40) 0 15 15 H 14 1.056774( 14) 12 122.087( 28) 10 -171.526( 41) 0 16 16 H 14 1.075789( 15) 12 121.902( 29) 10 9.115( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.479330 3 1 0 0.488919 0.000000 3.407211 4 1 0 -1.009895 -0.377785 0.004670 5 1 0 0.552290 -0.519379 -0.776739 6 1 0 -1.065182 0.146535 2.506441 7 6 0 0.649519 -0.181072 1.344721 8 1 0 1.697136 -0.317338 1.354641 9 1 0 -0.535814 1.668852 -1.316454 10 6 0 -0.043148 1.543766 -0.352219 11 1 0 0.966574 1.901032 -0.443433 12 6 0 -0.779041 2.277822 0.735396 13 1 0 -1.820971 2.388655 0.615102 14 6 0 -0.209474 2.614045 1.877057 15 1 0 -0.763043 3.010521 2.685227 16 1 0 0.849317 2.509883 2.036538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.479330 0.000000 3 H 3.442111 1.048811 0.000000 4 H 1.078254 2.699361 3.737171 0.000000 5 H 1.085404 3.343167 4.216540 1.752448 0.000000 6 H 2.727330 1.075555 1.802245 2.556721 3.720071 7 C 1.504306 1.319848 2.076642 2.141982 2.150465 8 H 2.194545 2.060558 2.402819 3.025573 2.427812 9 H 2.192080 4.180926 5.113527 2.481702 2.502722 10 C 1.584025 3.225329 4.098734 2.180442 2.188911 11 H 2.178261 3.618112 4.320826 3.049629 2.478127 12 C 2.517178 2.972657 3.732934 2.763965 3.447220 13 H 3.065935 3.535103 4.340177 2.946805 4.003280 14 C 3.224974 2.690696 3.108433 3.619054 4.176274 15 H 4.105596 3.112533 3.339447 4.327463 5.116200 16 H 3.341906 2.686432 2.882385 3.990461 4.144777 6 7 8 9 10 6 H 0.000000 7 C 2.096930 0.000000 8 H 3.028567 1.056489 0.000000 9 H 4.148759 3.450954 4.008212 0.000000 10 C 3.341967 2.516835 3.066867 1.090007 0.000000 11 H 3.988489 2.762821 2.947535 1.753066 1.074941 12 C 2.785832 2.908302 3.640024 2.154087 1.504421 13 H 3.029106 3.638565 4.499599 2.429126 2.193217 14 C 2.686441 2.972193 3.535688 3.346401 2.478474 15 H 2.885423 3.738790 4.347135 4.226720 3.449014 16 H 3.077584 2.785635 3.029349 3.724039 2.726909 11 12 13 14 15 11 H 0.000000 12 C 2.139809 0.000000 13 H 3.021370 1.054690 0.000000 14 C 2.697434 1.319410 2.059187 0.000000 15 H 3.743134 2.083014 2.406522 1.056774 0.000000 16 H 2.556306 2.097230 3.027476 1.075789 1.808630 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2144 C2-C1-H4= 89.7518 C2-C1-H5=135.6942 H4-C1-H5=108.181 C1-C2-H6= 91.4444 H3-C2-H6=116.0636 C1-C2-C7= 30.7226 H3-C2-C7=122.0815 H6-C2-C7=121.8522 C2-C7-H8=119.8418 C2-C1-H9=126.9093 H4-C1-H9= 92.3156 H5-C1-H9= 93.3769 C2-C1-C10=102.8475 H4-C1-C10=108.4763 H5-C1-C10=108.7287 H9-C1-C10= 28.0965 C1-C10-H11=108.4932 C1-C10-C12=109.1537 H11-C10-C12=111.0175 C10-C12-H13=116.8755 C10-C12-C14=122.5973 H13-C12-C14=119.8924 C12-C14-H15=122.0868 C12-C14-H16=121.9017 H15-C14-H16=116.0087 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763239 1.219672 0.212874 2 6 0 -1.312257 -1.196693 0.295583 3 1 0 -1.661956 -2.084218 -0.140323 4 1 0 -0.817499 1.264037 1.288848 5 1 0 -1.236919 2.110583 -0.187133 6 1 0 -0.867829 -1.292122 1.270363 7 6 0 -1.420922 -0.028524 -0.309043 8 1 0 -1.858823 0.027940 -1.268847 9 1 0 1.237511 2.114995 0.188096 10 6 0 0.762391 1.219847 -0.213259 11 1 0 0.816794 1.264362 -1.285900 12 6 0 1.420933 -0.027856 0.309083 13 1 0 1.857957 0.029075 1.267279 14 6 0 1.312618 -1.195365 -0.295924 15 1 0 1.665478 -2.089757 0.142622 16 1 0 0.868142 -1.291384 -1.270883 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6013186 3.6706563 2.3322649 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5647013650 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.673087672 A.U. after 10 cycles Convg = 0.9163D-08 -V/T = 2.0009 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.15D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 53.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003253839 0.002742973 0.000331410 2 6 -0.008151928 -0.014656373 -0.017169960 3 1 0.009701038 -0.002316452 0.018202700 4 1 -0.003458948 -0.001074296 0.000332163 5 1 -0.000857832 0.000568836 0.000670524 6 1 0.003527401 -0.001279306 0.000097145 7 6 -0.015756386 -0.000180524 0.002159220 8 1 0.014966456 -0.002483818 -0.000288380 9 1 0.002119339 -0.000561547 0.003698061 10 6 -0.006839575 -0.002799260 -0.001205033 11 1 0.005706966 0.001950495 -0.000133443 12 6 0.016672219 0.001032515 0.002577989 13 1 -0.016291578 0.002061972 -0.002465453 14 6 0.006515773 0.008540364 -0.015711770 15 1 -0.007379428 0.007264503 0.009581637 16 1 -0.003727355 0.001189917 -0.000676809 ------------------------------------------------------------------- Cartesian Forces: Max 0.018202700 RMS 0.007619271 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.010411( 1) 3 H 2 0.020626( 2) 1 -0.000192( 16) 4 H 1 0.003617( 3) 2 -0.000645( 17) 3 -0.002389( 30) 0 5 H 1 -0.001189( 4) 2 0.000529( 18) 3 0.000248( 31) 0 6 H 2 -0.003665( 5) 1 0.000385( 19) 4 0.001598( 32) 0 7 C 2 -0.015552( 6) 1 -0.020811( 20) 4 0.001209( 33) 0 8 H 7 0.015158( 7) 2 0.000946( 21) 1 0.000857( 34) 0 9 H 1 -0.003166( 8) 7 -0.011981( 22) 2 0.000850( 35) 0 10 C 1 0.020683( 9) 7 0.098581( 23) 2 0.032692( 36) 0 11 H 10 0.006020( 10) 1 -0.000288( 24) 7 -0.000688( 37) 0 12 C 10 0.007022( 11) 1 0.086466( 25) 7 -0.019087( 38) 0 13 H 12 0.016592( 12) 10 -0.000688( 26) 1 -0.001007( 39) 0 14 C 12 -0.003541( 13) 10 0.024157( 27) 1 0.035349( 40) 0 15 H 14 0.013919( 14) 12 -0.001030( 28) 10 -0.003800( 41) 0 16 H 14 -0.003884( 15) 12 0.000386( 29) 10 0.001387( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.098581496 RMS 0.023464054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 40 Step number 6 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28514 B2 0.00103 0.45839 B3 0.00138 -0.00009 0.38381 B4 0.00698 0.00026 0.00402 0.36815 B5 -0.00188 0.00312 0.00065 -0.00014 0.39242 B6 -0.17992 0.00302 0.00435 -0.00723 0.00897 B7 -0.00006 0.00121 -0.00029 0.00116 -0.00016 B8 0.00077 0.00009 0.00042 0.00061 0.00010 B9 0.03042 0.00054 0.00555 0.00489 -0.00325 B10 -0.00004 0.00003 -0.00090 0.00082 -0.00003 B11 -0.00610 0.00009 0.00014 -0.00067 0.00080 B12 -0.00009 -0.00005 0.00038 0.00007 0.00008 B13 0.00393 -0.00019 0.00038 -0.00009 0.00163 B14 0.00015 0.00012 0.00003 0.00002 0.00025 B15 0.00084 0.00025 -0.00003 -0.00001 -0.00012 A1 0.00922 0.00095 0.00096 0.00111 -0.02232 A2 0.00984 -0.00089 -0.00355 -0.01654 0.00224 A3 0.08000 0.00212 -0.00717 0.00079 -0.00014 A4 0.00034 -0.02202 0.00136 -0.00060 -0.00209 A5 0.42767 -0.03437 0.02848 -0.00780 0.03605 A6 -0.00689 -0.00185 -0.00394 0.00111 0.00532 A7 -0.00686 -0.00024 0.00311 0.00278 -0.00055 A8 0.07252 0.00156 -0.01154 -0.01217 -0.00773 A9 -0.00224 0.00014 0.00388 -0.00064 -0.00023 A10 0.03090 0.00207 -0.00315 0.00552 -0.01214 A11 0.00024 0.00014 0.00106 -0.00012 0.00004 A12 -0.00127 0.00066 -0.00012 0.00031 0.00096 A13 0.00014 -0.00008 0.00006 0.00002 -0.00011 A14 0.00034 -0.00023 -0.00022 0.00004 -0.00011 D1 -0.00269 0.00047 0.01345 0.00407 -0.00240 D2 0.00340 -0.00012 -0.01422 -0.00423 0.00041 D3 0.01090 0.00172 -0.00218 -0.00050 -0.00815 D4 -0.00637 -0.00230 -0.00708 0.01087 0.01153 D5 -0.00283 -0.00041 -0.00012 0.00049 0.00079 D6 -0.00018 -0.00005 -0.00065 -0.00006 -0.00016 D7 0.04859 0.00193 0.01303 -0.01410 -0.01591 D8 -0.00145 -0.00003 0.00065 0.00013 -0.00010 D9 0.00012 0.00063 -0.00157 0.00063 -0.00516 D10 0.00055 0.00014 -0.00057 0.00025 -0.00057 D11 0.00059 0.00079 -0.00104 -0.00038 -0.00323 D12 -0.00043 -0.00016 0.00001 0.00037 -0.00064 D13 0.00072 0.00030 0.00010 0.00018 0.00020 B6 B7 B8 B9 B10 B6 0.84211 B7 0.01206 0.43585 B8 -0.00002 0.00035 0.21804 B9 -0.03133 0.00031 -0.10630 0.33890 B10 0.00063 0.00038 -0.00034 0.00878 0.39142 B11 0.00845 -0.00020 -0.00535 0.04106 0.00481 B12 -0.00009 -0.00005 0.00089 0.00032 -0.00029 B13 -0.00327 -0.00002 -0.00038 -0.00543 0.00140 B14 -0.00037 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00097 0.00008 0.00007 -0.00328 0.00065 A1 0.02881 -0.00212 0.00006 -0.00045 0.00005 A2 0.02684 0.00441 0.00039 -0.00958 -0.00024 A3 -0.09280 -0.00114 0.00188 -0.02955 0.00006 A4 0.04021 0.00523 0.00012 0.00526 -0.00021 A5 -0.14240 0.04866 0.00007 0.01836 0.00166 A6 0.01404 0.00471 -0.00039 0.00006 -0.00095 A7 0.00138 -0.00109 0.61039 -0.18070 0.02467 A8 -0.06973 0.00244 -0.59315 0.32205 -0.02992 A9 0.00065 0.00088 0.00337 0.03141 -0.00319 A10 -0.03247 -0.00022 0.00618 0.18790 -0.00884 A11 0.00010 0.00002 0.00061 -0.00111 0.00386 A12 0.00239 0.00058 -0.00264 0.04366 -0.00468 A13 -0.00042 0.00024 0.00000 0.00096 0.00068 A14 -0.00092 0.00029 0.00002 0.00402 0.00152 D1 0.00264 0.00035 0.00223 -0.02163 0.00049 D2 -0.00001 -0.00064 -0.00162 0.02253 -0.00048 D3 -0.01259 -0.00094 0.00100 0.01042 0.00014 D4 0.02395 0.00181 0.00014 -0.03517 -0.00454 D5 0.00158 0.00281 -0.00043 -0.00025 0.00068 D6 0.00006 0.00039 -0.02227 0.01322 -0.02648 D7 -0.04939 -0.00074 0.02174 0.05151 0.02895 D8 0.00071 0.00003 0.00707 -0.02180 -0.00409 D9 0.01014 0.00021 -0.01211 -0.00688 -0.01441 D10 -0.00095 0.00007 0.00001 0.00029 0.00066 D11 0.00032 0.00057 -0.00041 0.05967 -0.00061 D12 0.00136 0.00006 0.00050 0.00192 -0.00151 D13 -0.00148 0.00039 0.00022 0.00962 -0.00174 B11 B12 B13 B14 B15 B11 0.31680 B12 0.00434 0.44049 B13 0.01805 0.00690 0.72123 B14 -0.00044 0.00121 0.00564 0.43758 B15 -0.00001 -0.00016 0.00541 0.00319 0.39189 A1 0.00010 0.00023 -0.00037 -0.00005 0.00002 A2 -0.00016 -0.00017 -0.00107 -0.00007 -0.00005 A3 -0.00253 -0.00042 -0.00160 -0.00018 -0.00032 A4 0.00051 0.00033 -0.00088 -0.00020 -0.00009 A5 -0.00949 -0.00118 0.00592 -0.00065 0.00042 A6 0.00015 -0.00003 -0.00074 -0.00017 0.00006 A7 0.05325 0.00303 0.00673 0.00318 -0.00115 A8 -0.03192 -0.00414 -0.00638 -0.00131 -0.01110 A9 -0.02719 -0.00221 0.00335 0.00032 -0.00148 A10 0.00977 -0.00042 -0.01141 0.00046 -0.00937 A11 0.03605 -0.00415 -0.04278 0.00172 -0.00511 A12 0.06253 -0.02454 0.00551 0.00814 -0.01523 A13 0.00553 -0.00222 0.04029 0.00105 -0.02244 A14 -0.00123 0.00527 0.04150 -0.02226 -0.00114 D1 -0.00177 -0.00053 -0.00065 -0.00018 -0.00047 D2 0.00167 0.00059 0.00105 0.00009 0.00012 D3 0.00117 0.00044 -0.00148 0.00037 0.00024 D4 0.00474 -0.00076 0.00139 -0.00032 0.00048 D5 -0.00050 -0.00007 0.00056 -0.00011 0.00055 D6 0.04728 -0.00209 0.01021 0.00191 0.00043 D7 -0.05478 0.00261 -0.00881 -0.00105 -0.00468 D8 0.03478 0.00378 -0.00164 -0.00080 0.00185 D9 -0.00143 -0.00520 0.01778 0.00282 -0.00673 D10 0.00630 -0.00350 -0.00353 0.00068 -0.00154 D11 0.02200 0.00248 0.01296 0.00074 -0.01370 D12 0.00076 -0.00023 -0.00007 0.00052 -0.00051 D13 0.00770 -0.00044 0.00070 -0.00007 -0.00705 A1 A2 A3 A4 A5 A1 0.27027 A2 0.00083 0.27306 A3 0.00603 0.03572 0.27869 A4 0.11897 0.00113 -0.00090 0.27762 A5 -0.17335 0.19467 -0.07584 0.14664 2.50821 A6 -0.00419 -0.02007 0.00679 0.01839 -0.27343 A7 -0.00055 -0.00012 -0.00765 -0.00019 -0.01206 A8 0.00078 0.02688 0.07427 0.01486 0.01939 A9 0.00021 -0.00751 0.00634 -0.00042 -0.01141 A10 0.00046 0.00767 -0.02287 0.01789 -0.07513 A11 0.00012 -0.00090 0.00019 0.00030 -0.00304 A12 0.00106 -0.00098 -0.00250 0.00004 -0.01057 A13 0.00048 -0.00003 -0.00059 -0.00007 -0.00162 A14 -0.00023 -0.00004 -0.00008 -0.00056 0.00056 D1 0.00462 -0.07852 -0.00381 0.00704 -0.01953 D2 0.00132 0.07705 0.00149 0.00081 0.00445 D3 -0.00469 -0.00218 -0.00270 -0.00655 -0.00302 D4 0.00004 0.09206 -0.02792 -0.00125 0.11850 D5 -0.00574 -0.00051 0.00087 0.00115 0.01312 D6 -0.00010 -0.00212 0.00205 -0.00012 0.00387 D7 -0.00187 -0.01970 0.09176 0.01763 -0.08330 D8 -0.00003 0.00261 -0.00006 -0.00018 -0.00045 D9 -0.00297 0.00440 -0.00471 0.00232 0.00260 D10 -0.00045 0.00009 -0.00090 -0.00027 -0.00062 D11 -0.00063 0.00016 -0.00078 0.00395 -0.01890 D12 -0.00002 0.00026 -0.00176 0.00087 0.00141 D13 -0.00010 -0.00055 -0.00160 -0.00026 0.00342 A6 A7 A8 A9 A10 A6 0.29824 A7 0.00212 3.49248 A8 -0.00241 -3.53413 4.42550 A9 -0.00136 -0.07283 0.05324 0.27010 A10 -0.00040 -0.09901 0.55132 0.04779 0.83689 A11 0.00018 -0.00892 0.00736 -0.01296 -0.00938 A12 -0.00148 0.04812 0.04928 0.00814 0.06541 A13 0.00002 0.00665 -0.00658 0.00031 0.00013 A14 -0.00027 -0.00344 0.01749 0.00018 0.01099 D1 0.00020 -0.00817 0.06511 0.00403 -0.01494 D2 0.00042 0.00673 -0.05685 -0.00426 0.01494 D3 0.00092 -0.00316 0.05199 0.00077 0.04899 D4 -0.01035 0.00000 -0.01588 -0.03336 -0.02517 D5 -0.00789 0.00034 -0.01024 0.00073 -0.00386 D6 -0.00182 -0.04055 0.04830 0.09048 -0.10606 D7 -0.00070 0.03992 0.17030 -0.06212 0.27767 D8 0.00054 -0.13651 0.14570 -0.01179 -0.06842 D9 0.00062 0.15816 -0.24720 0.07354 -0.08981 D10 0.00002 -0.00403 0.00766 -0.00504 0.00798 D11 -0.00030 -0.00951 0.20819 -0.00140 0.20117 D12 0.00032 -0.00518 0.00395 0.00251 0.01664 D13 0.00014 -0.00393 0.04505 0.00319 0.04562 A11 A12 A13 A14 D1 A11 0.29715 A12 0.15303 0.40718 A13 0.00384 0.02673 0.27284 A14 -0.01849 -0.01339 0.12010 0.27738 D1 -0.00146 -0.00058 -0.00023 0.00050 0.15265 D2 0.00127 0.00026 0.00033 -0.00002 -0.12424 D3 -0.00006 -0.00103 -0.00014 -0.00020 -0.01028 D4 0.00023 0.00184 0.00025 0.00020 -0.07587 D5 0.00012 -0.00114 0.00042 0.00023 0.01728 D6 -0.00693 0.03518 0.00653 0.00049 -0.00033 D7 0.00597 -0.02099 -0.00788 0.00118 0.07862 D8 0.01631 -0.00101 0.00039 0.00130 0.00147 D9 -0.02388 0.03112 0.00151 -0.00010 0.00069 D10 0.01452 0.01595 0.00028 0.00033 -0.00022 D11 -0.00923 0.06195 -0.00203 0.01327 0.00189 D12 0.00389 -0.00040 -0.00437 -0.00082 -0.00077 D13 0.00532 0.01736 0.00135 0.00461 -0.00111 D2 D3 D4 D5 D6 D2 0.12384 D3 0.00005 0.14236 D4 0.05661 -0.13539 0.41243 D5 -0.00027 0.04857 -0.06893 0.09562 D6 0.00025 -0.00018 0.00060 0.00074 0.51878 D7 -0.07798 0.05272 -0.28028 -0.00314 -0.52257 D8 -0.00138 -0.00045 -0.00098 -0.00003 0.15847 D9 -0.00040 0.01645 -0.01943 -0.00097 0.18034 D10 0.00028 -0.00075 0.00152 -0.00071 -0.00142 D11 -0.00147 0.02002 -0.02037 -0.00228 0.00230 D12 0.00117 -0.00022 0.00138 -0.00021 -0.00608 D13 0.00103 -0.00064 0.00124 0.00062 -0.00212 D7 D8 D9 D10 D11 D7 0.92698 D8 -0.15626 0.24063 D9 -0.15343 -0.12457 0.28677 D10 0.00347 0.00204 -0.00188 0.10279 D11 0.09224 0.00545 0.02104 -0.09628 0.24765 D12 0.00490 -0.00212 -0.00095 -0.03202 0.03216 D13 0.01734 -0.00101 0.01337 -0.04212 0.08639 D12 D13 D12 0.09029 D13 -0.01496 0.10230 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 117.54158 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68526 0.00151 -0.00275 0.00142 -0.00134 4.68392 B2 1.98197 0.00922 0.04794 -0.00078 0.04716 2.02912 B3 2.03760 0.00152 0.00992 -0.00012 0.00980 2.04741 B4 2.05112 -0.00049 -0.00313 0.00011 -0.00301 2.04810 B5 2.03250 -0.00169 -0.00858 0.00023 -0.00835 2.02416 B6 2.49415 -0.00287 -0.00477 -0.00006 -0.00484 2.48932 B7 1.99647 0.00669 0.03669 -0.00057 0.03612 2.03260 B8 4.14243 -0.00105 -0.00936 -0.00156 -0.01093 4.13151 B9 2.99337 0.00237 -0.00276 -0.00214 -0.00491 2.98847 B10 2.03134 0.00245 0.01620 -0.00021 0.01598 2.04733 B11 2.84294 0.00083 -0.00131 0.00051 -0.00079 2.84215 B12 1.99308 0.00722 0.04010 -0.00063 0.03947 2.03255 B13 2.49332 -0.00080 -0.00395 -0.00008 -0.00403 2.48930 B14 1.99701 0.00607 0.03284 -0.00053 0.03231 2.02932 B15 2.03295 -0.00167 -0.00901 0.00023 -0.00878 2.02416 A1 2.65664 -0.00032 -0.00012 -0.00001 -0.00013 2.65651 A2 1.56646 -0.00078 -0.00088 -0.00109 -0.00197 1.56449 A3 2.36831 -0.00045 0.00030 -0.00216 -0.00187 2.36644 A4 1.59601 0.00043 0.00214 -0.00005 0.00209 1.59810 A5 0.53621 -0.00325 -0.00058 -0.00039 -0.00096 0.53525 A6 2.09163 0.00018 0.00082 -0.00001 0.00081 2.09245 A7 2.39502 0.00049 -0.00126 0.00126 0.00001 2.39502 A8 1.90481 0.01240 0.00087 0.00099 0.00186 1.90667 A9 1.89356 -0.00037 -0.00095 0.00042 -0.00053 1.89304 A10 1.90509 0.01186 0.00058 0.00100 0.00158 1.90667 A11 2.03986 -0.00054 -0.00248 -0.00017 -0.00265 2.03721 A12 2.13973 0.00391 0.00265 0.00078 0.00343 2.14315 A13 2.13082 -0.00025 0.00025 -0.00018 0.00007 2.13088 A14 2.12759 0.00019 0.00081 -0.00004 0.00077 2.12836 D1 2.78363 -0.00150 -0.00295 -0.00457 -0.00751 2.77611 D2 0.75470 0.00059 -0.00083 -0.00186 -0.00269 0.75200 D3 -0.49468 0.00050 -0.00244 -0.00144 -0.00388 -0.49855 D4 2.51175 0.00191 -0.00077 0.00324 0.00247 2.51422 D5 2.97710 0.00070 0.00094 0.00463 0.00557 2.98266 D6 1.38712 0.00312 -0.00353 0.00597 0.00244 1.38956 D7 1.40305 0.00580 -0.00173 0.00459 0.00286 1.40591 D8 1.11583 -0.00125 0.00273 -0.00204 0.00069 1.11652 D9 -0.99774 -0.00491 0.00584 -0.00235 0.00349 -0.99424 D10 -1.57835 0.00029 -0.00317 0.00010 -0.00307 -1.58142 D11 1.40344 0.00714 -0.00211 0.00460 0.00249 1.40593 D12 -2.99369 -0.00173 -0.00074 -0.00422 -0.00496 -2.99866 D13 0.15909 -0.00081 -0.00165 -0.00553 -0.00718 0.15192 Item Value Threshold Pt 40 Converged? Maximum Force 0.012403 0.000450 NO RMS Force 0.004096 0.000300 NO Maximum Displacement 0.047155 0.001800 NO RMS Displacement 0.012999 0.001200 NO Predicted change in energy=-1.504100D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.478623( 1) 3 3 H 2 1.073764( 2) 1 152.207( 16) 4 4 H 1 1.083441( 3) 2 89.639( 17) 3 159.059( 30) 0 5 5 H 1 1.083809( 4) 2 135.587( 18) 3 43.087( 31) 0 6 6 H 2 1.071137( 5) 1 91.564( 19) 4 -28.565( 32) 0 7 7 C 2 1.317289( 6) 1 30.667( 20) 4 144.054( 33) 0 8 8 H 7 1.075605( 7) 2 119.888( 21) 1 170.894( 34) 0 9 9 H 1 2.186299( 8) 7 137.225( 22) 2 79.616( 35) 0 10 10 C 1 1.581428( 9) 7 109.244( 23) 2 80.553( 36) 0 11 11 H 10 1.083398( 10) 1 108.463( 24) 7 63.972( 37) 0 12 12 C 10 1.504002( 11) 1 109.244( 25) 7 -56.966( 38) 0 13 13 H 12 1.075578( 12) 10 116.724( 26) 1 -90.609( 39) 0 14 14 C 12 1.317280( 13) 10 122.794( 27) 1 80.554( 40) 0 15 15 H 14 1.073870( 14) 12 122.091( 28) 10 -171.810( 41) 0 16 16 H 14 1.071141( 15) 12 121.946( 29) 10 8.704( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.478623 3 1 0 0.500676 0.000000 3.428514 4 1 0 -1.011861 -0.387212 0.006832 5 1 0 0.553931 -0.518117 -0.774182 6 1 0 -1.061272 0.142067 2.507861 7 6 0 0.648976 -0.173958 1.345565 8 1 0 1.716255 -0.307246 1.354195 9 1 0 -0.545617 1.658264 -1.316193 10 6 0 -0.055375 1.539646 -0.356847 11 1 0 0.959589 1.907114 -0.449405 12 6 0 -0.793763 2.273790 0.728435 13 1 0 -1.856742 2.380242 0.603496 14 6 0 -0.228196 2.623017 1.865713 15 1 0 -0.793761 3.030237 2.682724 16 1 0 0.826044 2.525084 2.027979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.478623 0.000000 3 H 3.464879 1.073764 0.000000 4 H 1.083441 2.698805 3.761065 0.000000 5 H 1.083809 3.340063 4.234848 1.754658 0.000000 6 H 2.726875 1.071137 1.818644 2.556898 3.717059 7 C 1.503987 1.317289 2.095455 2.143843 2.149606 8 H 2.207663 2.074674 2.423806 3.043748 2.434225 9 H 2.186299 4.177100 5.133889 2.480273 2.497882 10 C 1.581428 3.226990 4.124156 2.181722 2.186277 11 H 2.181710 3.623705 4.345796 3.059200 2.480279 12 C 2.516108 2.977136 3.759803 2.765721 3.445124 13 H 3.078515 3.553751 4.382203 2.954427 4.013705 14 C 3.226946 2.703322 3.139080 3.623680 4.177020 15 H 4.124245 3.139116 3.378477 4.345909 5.133934 16 H 3.342319 2.694713 2.905755 3.993045 4.145748 6 7 8 9 10 6 H 0.000000 7 C 2.091829 0.000000 8 H 3.040968 1.075605 0.000000 9 H 4.145859 3.445148 4.013760 0.000000 10 C 3.342396 2.516099 3.078530 1.083860 0.000000 11 H 3.993080 2.765729 2.954472 1.754678 1.083398 12 C 2.789653 2.907544 3.654246 2.149641 1.504002 13 H 3.044472 3.654207 4.533481 2.434237 2.207665 14 C 2.694714 2.977088 3.553729 3.340065 2.478575 15 H 2.905799 3.759833 4.382233 4.235000 3.464977 16 H 3.077502 2.789600 3.044431 3.717032 2.726790 11 12 13 14 15 11 H 0.000000 12 C 2.143828 0.000000 13 H 3.043710 1.075578 0.000000 14 C 2.698726 1.317280 2.074679 0.000000 15 H 3.761099 2.095580 2.423966 1.073870 0.000000 16 H 2.556786 2.091826 3.040966 1.071141 1.818691 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2068 C2-C1-H4= 89.6387 C2-C1-H5=135.5871 H4-C1-H5=108.1185 C1-C2-H6= 91.5642 H3-C2-H6=115.9661 C1-C2-C7= 30.6673 H3-C2-C7=122.0863 H6-C2-C7=121.9458 C2-C7-H8=119.8883 C2-C1-H9=127.0146 H4-C1-H9= 92.3954 H5-C1-H9= 93.4462 C2-C1-C10=103.041 H4-C1-C10=108.4616 H5-C1-C10=108.792 H9-C1-C10= 27.9907 C1-C10-H11=108.4631 C1-C10-C12=109.2441 H11-C10-C12=110.8561 C10-C12-H13=116.7237 C10-C12-C14=122.7937 H13-C12-C14=119.8918 C12-C14-H15=122.0907 C12-C14-H16=121.946 H15-C14-H16=115.9615 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761620 1.219964 0.212283 2 6 0 -1.318470 -1.193777 0.297996 3 1 0 -1.683015 -2.100872 -0.146138 4 1 0 -0.816451 1.263990 1.293439 5 1 0 -1.234944 2.110018 -0.185725 6 1 0 -0.873043 -1.292146 1.267147 7 6 0 -1.420997 -0.028089 -0.306911 8 1 0 -1.868612 0.031648 -1.283127 9 1 0 1.235164 2.109936 0.185738 10 6 0 0.761745 1.219886 -0.212304 11 1 0 0.816606 1.263884 -1.293418 12 6 0 1.421008 -0.028223 0.306944 13 1 0 1.868592 0.031482 1.283147 14 6 0 1.318335 -1.193867 -0.298002 15 1 0 1.682802 -2.101152 0.146063 16 1 0 0.872896 -1.292147 -1.267161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5987396 3.6537713 2.3265550 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2055995435 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.675041713 A.U. after 10 cycles Convg = 0.9119D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.85D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000955613 0.001602932 0.001056275 2 6 0.002892457 -0.014263273 0.002428157 3 1 0.000471537 -0.002177590 0.000360082 4 1 -0.000158817 0.000185940 0.000235410 5 1 -0.000269909 0.000028374 0.000037057 6 1 0.000326582 -0.000839555 0.000436113 7 6 0.000798674 -0.002817911 0.000129107 8 1 0.000232520 -0.000508667 -0.000228900 9 1 0.000284895 -0.000007944 0.000094014 10 6 0.000800263 -0.000969560 0.001686797 11 1 0.000165215 -0.000052465 0.000300119 12 6 -0.000735644 0.002566931 -0.001179149 13 1 -0.000225314 0.000357526 -0.000444291 14 6 -0.002854726 0.013879813 -0.004183526 15 1 -0.000427241 0.002075574 -0.000725593 16 1 -0.000344878 0.000939876 -0.000001672 ------------------------------------------------------------------- Cartesian Forces: Max 0.014263273 RMS 0.003147089 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.010372( 1) 3 H 2 0.000538( 2) 1 -0.000506( 16) 4 H 1 0.000083( 3) 2 -0.000481( 17) 3 -0.002295( 30) 0 5 H 1 -0.000178( 4) 2 0.000264( 18) 3 0.000235( 31) 0 6 H 2 -0.000423( 5) 1 0.000906( 19) 4 0.001596( 32) 0 7 C 2 -0.012603( 6) 1 -0.018492( 20) 4 0.001170( 33) 0 8 H 7 0.000292( 7) 2 0.000547( 21) 1 0.000803( 34) 0 9 H 1 -0.000134( 8) 7 -0.000668( 22) 2 0.000602( 35) 0 10 C 1 0.019454( 9) 7 0.085269( 23) 2 0.031816( 36) 0 11 H 10 0.000111( 10) 1 -0.000345( 24) 7 -0.000547( 37) 0 12 C 10 0.007212( 11) 1 0.084485( 25) 7 -0.019203( 38) 0 13 H 12 0.000310( 12) 10 -0.000398( 26) 1 -0.000893( 39) 0 14 C 12 -0.001318( 13) 10 0.023732( 27) 1 0.034112( 40) 0 15 H 14 0.000460( 14) 12 -0.001207( 28) 10 -0.003627( 41) 0 16 H 14 -0.000426( 15) 12 0.000775( 29) 10 0.001411( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.085268630 RMS 0.021037865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 40 Step number 7 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28579 B2 0.00100 0.39592 B3 0.00150 -0.00009 0.37214 B4 0.00688 0.00027 0.00405 0.37170 B5 -0.00188 0.00328 0.00066 -0.00015 0.40288 B6 -0.18102 0.00364 0.00428 -0.00717 0.00878 B7 0.00010 0.00126 -0.00028 0.00118 -0.00014 B8 0.00080 0.00010 0.00042 0.00060 0.00010 B9 0.03005 0.00051 0.00567 0.00490 -0.00321 B10 -0.00004 0.00004 -0.00091 0.00082 -0.00003 B11 -0.00579 0.00007 0.00014 -0.00066 0.00076 B12 -0.00008 -0.00005 0.00040 0.00008 0.00007 B13 0.00376 -0.00019 0.00037 -0.00009 0.00162 B14 0.00012 0.00013 0.00004 0.00003 0.00023 B15 0.00079 0.00023 -0.00003 -0.00002 -0.00010 A1 0.00903 0.00072 0.00096 0.00109 -0.02132 A2 0.00984 -0.00092 -0.00360 -0.01631 0.00222 A3 0.07994 0.00217 -0.00709 0.00071 -0.00016 A4 0.00031 -0.02268 0.00136 -0.00060 -0.00096 A5 0.42709 -0.03498 0.02881 -0.00796 0.03610 A6 -0.00660 -0.00182 -0.00398 0.00118 0.00529 A7 -0.00687 -0.00026 0.00308 0.00274 -0.00053 A8 0.07266 0.00151 -0.01161 -0.01213 -0.00775 A9 -0.00217 0.00014 0.00393 -0.00066 -0.00024 A10 0.03056 0.00195 -0.00319 0.00557 -0.01206 A11 0.00024 0.00014 0.00108 -0.00012 0.00005 A12 -0.00104 0.00060 -0.00009 0.00033 0.00091 A13 0.00014 -0.00008 0.00006 0.00002 -0.00011 A14 0.00032 -0.00024 -0.00023 0.00004 -0.00010 D1 -0.00294 0.00044 0.01361 0.00399 -0.00227 D2 0.00372 -0.00011 -0.01438 -0.00416 0.00040 D3 0.01060 0.00171 -0.00219 -0.00051 -0.00792 D4 -0.00598 -0.00226 -0.00732 0.01086 0.01115 D5 -0.00295 -0.00042 -0.00013 0.00052 0.00079 D6 -0.00015 -0.00006 -0.00066 -0.00006 -0.00015 D7 0.04774 0.00189 0.01321 -0.01409 -0.01559 D8 -0.00147 -0.00003 0.00064 0.00015 -0.00010 D9 -0.00007 0.00070 -0.00158 0.00063 -0.00497 D10 0.00052 0.00014 -0.00056 0.00024 -0.00053 D11 0.00077 0.00076 -0.00102 -0.00037 -0.00316 D12 -0.00042 -0.00016 0.00001 0.00037 -0.00061 D13 0.00068 0.00031 0.00011 0.00018 0.00022 B6 B7 B8 B9 B10 B6 0.85298 B7 0.01250 0.38925 B8 -0.00005 0.00036 0.22462 B9 -0.03100 0.00030 -0.10897 0.34073 B10 0.00061 0.00040 -0.00040 0.00903 0.37223 B11 0.00807 -0.00020 -0.00554 0.04097 0.00500 B12 -0.00012 -0.00006 0.00089 0.00033 -0.00028 B13 -0.00294 -0.00004 -0.00039 -0.00539 0.00140 B14 -0.00034 -0.00005 -0.00034 0.00128 -0.00009 B15 0.00100 0.00007 0.00007 -0.00326 0.00066 A1 0.02863 -0.00215 0.00007 -0.00043 0.00006 A2 0.02698 0.00451 0.00042 -0.00974 -0.00027 A3 -0.09280 -0.00110 0.00192 -0.02981 0.00005 A4 0.04042 0.00533 0.00012 0.00510 -0.00022 A5 -0.14362 0.05021 0.00012 0.01835 0.00162 A6 0.01379 0.00454 -0.00039 0.00012 -0.00097 A7 0.00143 -0.00112 0.63595 -0.19827 0.02492 A8 -0.06994 0.00249 -0.61857 0.33622 -0.03026 A9 0.00051 0.00091 0.00357 0.03106 -0.00313 A10 -0.03236 -0.00019 0.00657 0.18423 -0.00889 A11 0.00009 0.00002 0.00054 -0.00112 0.00391 A12 0.00199 0.00060 -0.00267 0.04283 -0.00469 A13 -0.00041 0.00024 -0.00002 0.00096 0.00070 A14 -0.00089 0.00029 0.00003 0.00393 0.00153 D1 0.00282 0.00035 0.00224 -0.02167 0.00049 D2 -0.00033 -0.00064 -0.00163 0.02258 -0.00048 D3 -0.01198 -0.00092 0.00099 0.00990 0.00014 D4 0.02336 0.00182 0.00016 -0.03438 -0.00461 D5 0.00160 0.00279 -0.00042 -0.00024 0.00068 D6 0.00002 0.00042 -0.02334 0.01407 -0.02699 D7 -0.04879 -0.00077 0.02282 0.04848 0.02953 D8 0.00073 0.00003 0.00744 -0.02206 -0.00423 D9 0.01033 0.00017 -0.01256 -0.00623 -0.01456 D10 -0.00088 0.00008 -0.00005 0.00033 0.00066 D11 0.00010 0.00056 -0.00041 0.05776 -0.00065 D12 0.00126 0.00006 0.00051 0.00191 -0.00151 D13 -0.00131 0.00038 0.00022 0.00913 -0.00177 B11 B12 B13 B14 B15 B11 0.31741 B12 0.00463 0.38932 B13 0.01772 0.00740 0.72936 B14 -0.00047 0.00126 0.00605 0.39567 B15 -0.00003 -0.00014 0.00528 0.00328 0.40287 A1 0.00010 0.00023 -0.00033 -0.00005 0.00000 A2 -0.00017 -0.00018 -0.00105 -0.00007 -0.00005 A3 -0.00257 -0.00042 -0.00159 -0.00019 -0.00031 A4 0.00048 0.00033 -0.00085 -0.00021 -0.00008 A5 -0.00922 -0.00123 0.00591 -0.00060 0.00043 A6 0.00016 -0.00003 -0.00073 -0.00016 0.00004 A7 0.05343 0.00311 0.00663 0.00323 -0.00118 A8 -0.03217 -0.00420 -0.00672 -0.00146 -0.01099 A9 -0.02704 -0.00228 0.00327 0.00032 -0.00146 A10 0.00999 -0.00048 -0.01167 0.00040 -0.00935 A11 0.03541 -0.00401 -0.04246 0.00172 -0.00510 A12 0.06257 -0.02503 0.00549 0.00815 -0.01520 A13 0.00547 -0.00222 0.04013 0.00082 -0.02168 A14 -0.00121 0.00539 0.04164 -0.02275 -0.00034 D1 -0.00180 -0.00055 -0.00066 -0.00019 -0.00045 D2 0.00169 0.00061 0.00103 0.00010 0.00011 D3 0.00113 0.00042 -0.00131 0.00038 0.00027 D4 0.00476 -0.00076 0.00128 -0.00032 0.00044 D5 -0.00049 -0.00008 0.00054 -0.00012 0.00052 D6 0.04787 -0.00203 0.01012 0.00194 0.00041 D7 -0.05514 0.00255 -0.00886 -0.00111 -0.00455 D8 0.03473 0.00388 -0.00159 -0.00082 0.00183 D9 -0.00122 -0.00530 0.01764 0.00292 -0.00652 D10 0.00629 -0.00344 -0.00334 0.00067 -0.00151 D11 0.02155 0.00243 0.01250 0.00071 -0.01339 D12 0.00092 -0.00024 0.00001 0.00049 -0.00053 D13 0.00755 -0.00043 0.00081 -0.00004 -0.00677 A1 A2 A3 A4 A5 A1 0.26910 A2 0.00082 0.27355 A3 0.00592 0.03495 0.27896 A4 0.11809 0.00116 -0.00089 0.27654 A5 -0.17272 0.19466 -0.07530 0.14661 2.49663 A6 -0.00355 -0.02000 0.00658 0.01815 -0.27289 A7 -0.00057 -0.00011 -0.00771 -0.00019 -0.01198 A8 0.00080 0.02702 0.07506 0.01450 0.02097 A9 0.00020 -0.00763 0.00635 -0.00043 -0.01150 A10 0.00038 0.00757 -0.02303 0.01729 -0.07297 A11 0.00012 -0.00091 0.00017 0.00031 -0.00301 A12 0.00104 -0.00099 -0.00249 0.00003 -0.01020 A13 0.00045 -0.00004 -0.00060 -0.00008 -0.00161 A14 -0.00023 -0.00003 -0.00009 -0.00056 0.00054 D1 0.00438 -0.07847 -0.00365 0.00675 -0.01889 D2 0.00131 0.07702 0.00130 0.00081 0.00455 D3 -0.00468 -0.00214 -0.00269 -0.00627 -0.00237 D4 0.00027 0.09220 -0.02768 -0.00121 0.11694 D5 -0.00554 -0.00062 0.00082 0.00106 0.01171 D6 -0.00009 -0.00213 0.00203 -0.00013 0.00381 D7 -0.00192 -0.02023 0.09231 0.01704 -0.08178 D8 -0.00003 0.00266 -0.00004 -0.00018 -0.00048 D9 -0.00289 0.00440 -0.00470 0.00219 0.00285 D10 -0.00044 0.00008 -0.00091 -0.00026 -0.00051 D11 -0.00061 0.00013 -0.00076 0.00378 -0.01808 D12 -0.00002 0.00025 -0.00178 0.00085 0.00129 D13 -0.00010 -0.00055 -0.00160 -0.00025 0.00341 A6 A7 A8 A9 A10 A6 0.29761 A7 0.00212 3.58406 A8 -0.00237 -3.62590 4.50718 A9 -0.00134 -0.07223 0.05281 0.27031 A10 -0.00035 -0.09988 0.54209 0.04774 0.82723 A11 0.00018 -0.00917 0.00761 -0.01298 -0.00931 A12 -0.00142 0.04791 0.04736 0.00795 0.06410 A13 0.00001 0.00656 -0.00655 0.00030 0.00009 A14 -0.00027 -0.00347 0.01729 0.00015 0.01096 D1 0.00026 -0.00816 0.06519 0.00396 -0.01490 D2 0.00038 0.00670 -0.05672 -0.00419 0.01495 D3 0.00093 -0.00315 0.04999 0.00077 0.04662 D4 -0.01041 0.00007 -0.01434 -0.03329 -0.02291 D5 -0.00736 0.00038 -0.01004 0.00071 -0.00367 D6 -0.00184 -0.04326 0.05102 0.09094 -0.10678 D7 -0.00070 0.04260 0.16115 -0.06256 0.27185 D8 0.00055 -0.13518 0.14437 -0.01192 -0.06852 D9 0.00054 0.15842 -0.24699 0.07368 -0.08985 D10 0.00002 -0.00400 0.00744 -0.00500 0.00773 D11 -0.00030 -0.00932 0.20149 -0.00119 0.19486 D12 0.00031 -0.00523 0.00410 0.00249 0.01696 D13 0.00012 -0.00394 0.04289 0.00315 0.04382 A11 A12 A13 A14 D1 A11 0.29647 A12 0.15274 0.40602 A13 0.00329 0.02577 0.27198 A14 -0.01828 -0.01314 0.11944 0.27672 D1 -0.00146 -0.00057 -0.00024 0.00048 0.15307 D2 0.00128 0.00029 0.00034 -0.00002 -0.12476 D3 -0.00004 -0.00106 -0.00015 -0.00020 -0.01002 D4 0.00024 0.00178 0.00027 0.00023 -0.07605 D5 0.00012 -0.00105 0.00040 0.00024 0.01723 D6 -0.00669 0.03503 0.00646 0.00049 -0.00034 D7 0.00573 -0.02123 -0.00780 0.00114 0.07848 D8 0.01621 -0.00065 0.00039 0.00132 0.00148 D9 -0.02355 0.03012 0.00148 -0.00015 0.00073 D10 0.01427 0.01545 0.00022 0.00035 -0.00021 D11 -0.00881 0.06006 -0.00201 0.01305 0.00186 D12 0.00377 -0.00008 -0.00416 -0.00069 -0.00077 D13 0.00513 0.01665 0.00107 0.00442 -0.00111 D2 D3 D4 D5 D6 D2 0.12435 D3 0.00004 0.14120 D4 0.05666 -0.13445 0.41128 D5 -0.00021 0.04865 -0.06894 0.09532 D6 0.00026 -0.00019 0.00060 0.00075 0.50595 D7 -0.07782 0.05038 -0.27800 -0.00305 -0.50970 D8 -0.00140 -0.00045 -0.00102 -0.00002 0.15879 D9 -0.00051 0.01588 -0.01889 -0.00106 0.18043 D10 0.00027 -0.00072 0.00147 -0.00069 -0.00139 D11 -0.00144 0.01905 -0.01945 -0.00221 0.00239 D12 0.00117 -0.00025 0.00140 -0.00020 -0.00608 D13 0.00102 -0.00056 0.00116 0.00060 -0.00211 D7 D8 D9 D10 D11 D7 0.90816 D8 -0.15655 0.24098 D9 -0.15472 -0.12504 0.28659 D10 0.00337 0.00206 -0.00175 0.10247 D11 0.08835 0.00531 0.01969 -0.09618 0.24133 D12 0.00491 -0.00207 -0.00115 -0.03207 0.03226 D13 0.01652 -0.00097 0.01280 -0.04228 0.08441 D12 D13 D12 0.08988 D13 -0.01477 0.10129 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 98.60453 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68392 -0.00001 -0.00148 0.00092 -0.00056 4.68336 B2 2.02912 0.00020 0.00168 -0.00386 -0.00217 2.02695 B3 2.04741 0.00004 0.00030 -0.00074 -0.00044 2.04696 B4 2.04810 -0.00001 -0.00017 0.00027 0.00010 2.04820 B5 2.02416 -0.00003 -0.00038 0.00069 0.00032 2.02448 B6 2.48932 -0.00004 -0.00002 0.00030 0.00028 2.48959 B7 2.03260 0.00016 0.00125 -0.00290 -0.00164 2.03095 B8 4.13151 -0.00003 0.00141 -0.00017 0.00124 4.13275 B9 2.98847 -0.00003 0.00214 -0.00094 0.00120 2.98966 B10 2.04733 0.00006 0.00051 -0.00123 -0.00071 2.04661 B11 2.84215 -0.00001 -0.00054 0.00034 -0.00020 2.84195 B12 2.03255 0.00017 0.00138 -0.00318 -0.00180 2.03074 B13 2.48930 -0.00003 0.00001 0.00023 0.00024 2.48954 B14 2.02932 0.00013 0.00114 -0.00260 -0.00146 2.02786 B15 2.02416 -0.00003 -0.00039 0.00072 0.00033 2.02450 A1 2.65651 0.00001 0.00000 0.00001 0.00001 2.65652 A2 1.56449 0.00000 0.00107 -0.00047 0.00060 1.56509 A3 2.36644 0.00000 0.00218 -0.00111 0.00107 2.36751 A4 1.59810 0.00000 0.00010 -0.00018 -0.00009 1.59801 A5 0.53525 -0.00002 0.00038 -0.00016 0.00022 0.53546 A6 2.09245 0.00000 0.00002 -0.00007 -0.00005 2.09240 A7 2.39502 -0.00002 -0.00129 0.00072 -0.00058 2.39445 A8 1.90667 0.00002 -0.00098 0.00044 -0.00054 1.90613 A9 1.89304 -0.00001 -0.00043 0.00026 -0.00017 1.89287 A10 1.90667 0.00000 -0.00099 0.00046 -0.00053 1.90614 A11 2.03721 -0.00002 0.00014 0.00007 0.00021 2.03742 A12 2.14315 0.00003 -0.00075 0.00023 -0.00051 2.14264 A13 2.13088 0.00001 0.00019 -0.00011 0.00008 2.13096 A14 2.12836 -0.00001 0.00006 -0.00008 -0.00003 2.12833 D1 2.77611 -0.00001 0.00456 -0.00214 0.00241 2.77853 D2 0.75200 -0.00001 0.00189 -0.00096 0.00093 0.75293 D3 -0.49855 -0.00001 0.00143 -0.00059 0.00084 -0.49772 D4 2.51422 0.00000 -0.00325 0.00165 -0.00160 2.51262 D5 2.98266 0.00000 -0.00464 0.00227 -0.00237 2.98030 D6 1.38956 -0.00002 -0.00602 0.00316 -0.00286 1.38670 D7 1.40591 -0.00002 -0.00463 0.00238 -0.00224 1.40366 D8 1.11652 0.00002 0.00207 -0.00115 0.00092 1.11745 D9 -0.99424 0.00008 0.00242 -0.00149 0.00093 -0.99332 D10 -1.58142 -0.00002 -0.00013 0.00021 0.00007 -1.58135 D11 1.40593 -0.00002 -0.00464 0.00241 -0.00223 1.40370 D12 -2.99866 -0.00001 0.00423 -0.00208 0.00215 -2.99651 D13 0.15192 0.00000 0.00554 -0.00268 0.00286 0.15478 Item Value Threshold Pt 40 Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.002864 0.001800 NO RMS Displacement 0.001275 0.001200 NO Predicted change in energy=-4.887355D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.478326( 1) 3 3 H 2 1.072615( 2) 1 152.208( 16) 4 4 H 1 1.083207( 3) 2 89.673( 17) 3 159.198( 30) 0 5 5 H 1 1.083861( 4) 2 135.648( 18) 3 43.140( 31) 0 6 6 H 2 1.071306( 5) 1 91.559( 19) 4 -28.517( 32) 0 7 7 C 2 1.317436( 6) 1 30.680( 20) 4 143.962( 33) 0 8 8 H 7 1.074735( 7) 2 119.886( 21) 1 170.758( 34) 0 9 9 H 1 2.186955( 8) 7 137.192( 22) 2 79.452( 35) 0 10 10 C 1 1.582061( 9) 7 109.213( 23) 2 80.424( 36) 0 11 11 H 10 1.083020( 10) 1 108.453( 24) 7 64.025( 37) 0 12 12 C 10 1.503897( 11) 1 109.214( 25) 7 -56.913( 38) 0 13 13 H 12 1.074624( 12) 10 116.735( 26) 1 -90.604( 39) 0 14 14 C 12 1.317408( 13) 10 122.764( 27) 1 80.426( 40) 0 15 15 H 14 1.073099( 14) 12 122.095( 28) 10 -171.687( 41) 0 16 16 H 14 1.071318( 15) 12 121.944( 29) 10 8.868( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.478326 3 1 0 0.500128 0.000000 3.427207 4 1 0 -1.012579 -0.384687 0.006176 5 1 0 0.552871 -0.518089 -0.775031 6 1 0 -1.061216 0.143763 2.507478 7 6 0 0.648582 -0.176646 1.345288 8 1 0 1.714733 -0.311922 1.354011 9 1 0 -0.542808 1.662086 -1.313621 10 6 0 -0.051923 1.540925 -0.354645 11 1 0 0.963570 1.905741 -0.447461 12 6 0 -0.787622 2.274518 0.732689 13 1 0 -1.849561 2.383498 0.609300 14 6 0 -0.220263 2.617883 1.871007 15 1 0 -0.783764 3.022677 2.689634 16 1 0 0.834172 2.517587 2.031720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.478326 0.000000 3 H 3.463506 1.072615 0.000000 4 H 1.083207 2.699042 3.760282 0.000000 5 H 1.083861 3.340421 4.234382 1.754626 0.000000 6 H 2.726590 1.071306 1.817791 2.556978 3.717282 7 C 1.503882 1.317436 2.094666 2.143818 2.149766 8 H 2.207023 2.074052 2.422953 3.043055 2.434183 9 H 2.186955 4.175648 5.130857 2.480288 2.498750 10 C 1.582061 3.225348 4.120875 2.181979 2.186787 11 H 2.181866 3.622230 4.342773 3.058924 2.480106 12 C 2.516071 2.973387 3.753953 2.765827 3.445111 13 H 3.077854 3.548972 4.375237 2.954174 4.013384 14 C 3.225290 2.696417 3.129542 3.622262 4.175352 15 H 4.121286 3.129779 3.365854 4.343206 5.131035 16 H 3.340954 2.689525 2.897795 3.992056 4.143948 6 7 8 9 10 6 H 0.000000 7 C 2.092069 0.000000 8 H 3.040400 1.074735 0.000000 9 H 4.144255 3.445307 4.013659 0.000000 10 C 3.341030 2.516055 3.077925 1.084104 0.000000 11 H 3.991991 2.765774 2.954248 1.754644 1.083020 12 C 2.786547 2.906229 3.652054 2.149974 1.503897 13 H 3.039898 3.651949 4.530351 2.434268 2.206948 14 C 2.689529 2.973326 3.548980 3.340574 2.478246 15 H 2.897983 3.754271 4.375607 4.235011 3.463931 16 H 3.074717 2.786490 3.039869 3.717427 2.726494 11 12 13 14 15 11 H 0.000000 12 C 2.143694 0.000000 13 H 3.042812 1.074624 0.000000 14 C 2.698871 1.317408 2.073994 0.000000 15 H 3.760597 2.095088 2.423276 1.073099 0.000000 16 H 2.556842 2.092076 3.040343 1.071318 1.818154 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2075 C2-C1-H4= 89.6733 C2-C1-H5=135.6485 H4-C1-H5=108.1288 C1-C2-H6= 91.5593 H3-C2-H6=115.964 C1-C2-C7= 30.6797 H3-C2-C7=122.0915 H6-C2-C7=121.9423 C2-C7-H8=119.8857 C2-C1-H9=126.9173 H4-C1-H9= 92.3676 H5-C1-H9= 93.4614 C2-C1-C10=102.9539 H4-C1-C10=108.4515 H5-C1-C10=108.7852 H9-C1-C10= 27.9896 C1-C10-H11=108.4532 C1-C10-C12=109.2137 H11-C10-C12=110.8758 C10-C12-H13=116.7355 C10-C12-C14=122.7642 H13-C12-C14=119.8915 C12-C14-H15=122.0952 C12-C14-H16=121.9445 H15-C14-H16=115.9581 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761935 1.220275 0.212409 2 6 0 -1.314911 -1.194055 0.298011 3 1 0 -1.676590 -2.100992 -0.146012 4 1 0 -0.816506 1.264759 1.293326 5 1 0 -1.235324 2.110145 -0.186074 6 1 0 -0.869871 -1.291533 1.267617 7 6 0 -1.420420 -0.028251 -0.306476 8 1 0 -1.867519 0.030609 -1.282024 9 1 0 1.235556 2.110279 0.186091 10 6 0 0.762015 1.220213 -0.212436 11 1 0 0.816612 1.264667 -1.293166 12 6 0 1.420428 -0.028344 0.306507 13 1 0 1.867457 0.030514 1.281964 14 6 0 1.314802 -1.194077 -0.298036 15 1 0 1.676567 -2.101516 0.146062 16 1 0 0.869749 -1.291495 -1.267655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5975442 3.6622994 2.3295110 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2832141708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.674759353 A.U. after 9 cycles Convg = 0.3930D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.32D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000781644 0.001710388 0.001007868 2 6 0.002385827 -0.014504703 0.001621033 3 1 0.000868040 -0.002222331 0.001130526 4 1 -0.000297070 0.000130102 0.000239259 5 1 -0.000294871 0.000054754 0.000064400 6 1 0.000468538 -0.000862327 0.000424402 7 6 0.000104838 -0.002690981 0.000210024 8 1 0.000863914 -0.000599045 -0.000234598 9 1 0.000358995 -0.000035492 0.000253292 10 6 0.000491525 -0.001112563 0.001568952 11 1 0.000400789 0.000033185 0.000281078 12 6 -0.000013760 0.002492212 -0.001013162 13 1 -0.000913923 0.000435537 -0.000533844 14 6 -0.002421260 0.013876264 -0.004704479 15 1 -0.000725665 0.002338827 -0.000289596 16 1 -0.000494273 0.000956174 -0.000025156 ------------------------------------------------------------------- Cartesian Forces: Max 0.014504703 RMS 0.003164893 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.010499( 1) 3 H 2 0.001405( 2) 1 -0.000488( 16) 4 H 1 0.000233( 3) 2 -0.000487( 17) 3 -0.002332( 30) 0 5 H 1 -0.000223( 4) 2 0.000278( 18) 3 0.000231( 31) 0 6 H 2 -0.000568( 5) 1 0.000891( 19) 4 0.001602( 32) 0 7 C 2 -0.012883( 6) 1 -0.018819( 20) 4 0.001195( 33) 0 8 H 7 0.000931( 7) 2 0.000571( 21) 1 0.000817( 34) 0 9 H 1 -0.000268( 8) 7 -0.001148( 22) 2 0.000597( 35) 0 10 C 1 0.019703( 9) 7 0.086978( 23) 2 0.032368( 36) 0 11 H 10 0.000363( 10) 1 -0.000342( 24) 7 -0.000553( 37) 0 12 C 10 0.007292( 11) 1 0.085716( 25) 7 -0.019272( 38) 0 13 H 12 0.001009( 12) 10 -0.000410( 26) 1 -0.000910( 39) 0 14 C 12 -0.001430( 13) 10 0.024048( 27) 1 0.034668( 40) 0 15 H 14 0.001042( 14) 12 -0.001214( 28) 10 -0.003699( 41) 0 16 H 14 -0.000580( 15) 12 0.000767( 29) 10 0.001416( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.086978242 RMS 0.021394278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 40 Step number 8 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28592 B2 0.00100 0.39864 B3 0.00150 -0.00009 0.37266 B4 0.00688 0.00027 0.00405 0.37159 B5 -0.00189 0.00327 0.00065 -0.00015 0.40247 B6 -0.18097 0.00361 0.00429 -0.00717 0.00879 B7 0.00009 0.00125 -0.00028 0.00118 -0.00014 B8 0.00079 0.00010 0.00042 0.00060 0.00010 B9 0.03028 0.00051 0.00566 0.00489 -0.00323 B10 -0.00005 0.00004 -0.00091 0.00082 -0.00003 B11 -0.00588 0.00007 0.00013 -0.00066 0.00078 B12 -0.00008 -0.00005 0.00040 0.00008 0.00007 B13 0.00384 -0.00019 0.00037 -0.00009 0.00163 B14 0.00012 0.00013 0.00004 0.00003 0.00023 B15 0.00081 0.00023 -0.00003 -0.00002 -0.00011 A1 0.00907 0.00072 0.00097 0.00110 -0.02136 A2 0.00987 -0.00092 -0.00359 -0.01634 0.00222 A3 0.07998 0.00217 -0.00713 0.00071 -0.00016 A4 0.00034 -0.02265 0.00136 -0.00060 -0.00105 A5 0.42730 -0.03494 0.02878 -0.00796 0.03609 A6 -0.00661 -0.00182 -0.00398 0.00117 0.00530 A7 -0.00687 -0.00026 0.00309 0.00273 -0.00054 A8 0.07294 0.00149 -0.01161 -0.01213 -0.00779 A9 -0.00219 0.00014 0.00392 -0.00066 -0.00024 A10 0.03093 0.00196 -0.00320 0.00555 -0.01213 A11 0.00024 0.00014 0.00107 -0.00012 0.00005 A12 -0.00110 0.00061 -0.00010 0.00032 0.00093 A13 0.00014 -0.00008 0.00006 0.00002 -0.00011 A14 0.00032 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00286 0.00045 0.01358 0.00400 -0.00229 D2 0.00361 -0.00011 -0.01435 -0.00416 0.00040 D3 0.01073 0.00173 -0.00220 -0.00051 -0.00803 D4 -0.00612 -0.00228 -0.00727 0.01084 0.01130 D5 -0.00293 -0.00043 -0.00012 0.00052 0.00080 D6 -0.00016 -0.00006 -0.00066 -0.00007 -0.00015 D7 0.04818 0.00190 0.01319 -0.01407 -0.01574 D8 -0.00147 -0.00003 0.00064 0.00014 -0.00010 D9 0.00002 0.00069 -0.00158 0.00063 -0.00505 D10 0.00053 0.00014 -0.00056 0.00024 -0.00054 D11 0.00075 0.00075 -0.00103 -0.00037 -0.00318 D12 -0.00042 -0.00016 0.00001 0.00037 -0.00061 D13 0.00069 0.00031 0.00011 0.00018 0.00022 B6 B7 B8 B9 B10 B6 0.85222 B7 0.01249 0.39128 B8 -0.00005 0.00036 0.22429 B9 -0.03122 0.00030 -0.10884 0.34071 B10 0.00062 0.00040 -0.00040 0.00900 0.37307 B11 0.00822 -0.00020 -0.00555 0.04116 0.00499 B12 -0.00011 -0.00005 0.00089 0.00032 -0.00028 B13 -0.00308 -0.00004 -0.00039 -0.00541 0.00141 B14 -0.00035 -0.00005 -0.00034 0.00128 -0.00009 B15 0.00099 0.00007 0.00007 -0.00328 0.00065 A1 0.02858 -0.00215 0.00006 -0.00043 0.00006 A2 0.02688 0.00450 0.00041 -0.00967 -0.00026 A3 -0.09284 -0.00110 0.00191 -0.02973 0.00006 A4 0.04036 0.00533 0.00012 0.00518 -0.00021 A5 -0.14360 0.05013 0.00012 0.01822 0.00162 A6 0.01380 0.00456 -0.00039 0.00011 -0.00097 A7 0.00142 -0.00112 0.63509 -0.19765 0.02485 A8 -0.07026 0.00248 -0.61777 0.33790 -0.03022 A9 0.00056 0.00091 0.00356 0.03108 -0.00316 A10 -0.03265 -0.00020 0.00653 0.18653 -0.00890 A11 0.00009 0.00002 0.00054 -0.00111 0.00391 A12 0.00212 0.00060 -0.00268 0.04331 -0.00467 A13 -0.00042 0.00024 -0.00002 0.00096 0.00069 A14 -0.00090 0.00029 0.00003 0.00397 0.00153 D1 0.00274 0.00035 0.00223 -0.02166 0.00049 D2 -0.00020 -0.00064 -0.00163 0.02257 -0.00048 D3 -0.01221 -0.00094 0.00099 0.01012 0.00014 D4 0.02358 0.00185 0.00017 -0.03464 -0.00460 D5 0.00161 0.00281 -0.00042 -0.00025 0.00068 D6 0.00004 0.00042 -0.02386 0.01420 -0.02701 D7 -0.04914 -0.00077 0.02332 0.04941 0.02954 D8 0.00072 0.00003 0.00742 -0.02204 -0.00422 D9 0.01025 0.00017 -0.01252 -0.00639 -0.01457 D10 -0.00091 0.00008 -0.00004 0.00033 0.00066 D11 0.00014 0.00056 -0.00041 0.05874 -0.00065 D12 0.00130 0.00006 0.00051 0.00192 -0.00151 D13 -0.00137 0.00038 0.00022 0.00934 -0.00177 B11 B12 B13 B14 B15 B11 0.31752 B12 0.00462 0.39154 B13 0.01782 0.00738 0.72882 B14 -0.00047 0.00125 0.00603 0.39749 B15 -0.00003 -0.00014 0.00527 0.00327 0.40244 A1 0.00010 0.00023 -0.00035 -0.00005 0.00001 A2 -0.00017 -0.00018 -0.00106 -0.00007 -0.00005 A3 -0.00256 -0.00042 -0.00159 -0.00019 -0.00031 A4 0.00049 0.00033 -0.00087 -0.00022 -0.00008 A5 -0.00929 -0.00123 0.00592 -0.00061 0.00043 A6 0.00016 -0.00003 -0.00073 -0.00017 0.00005 A7 0.05351 0.00310 0.00667 0.00323 -0.00117 A8 -0.03200 -0.00420 -0.00659 -0.00146 -0.01106 A9 -0.02704 -0.00227 0.00329 0.00032 -0.00146 A10 0.01013 -0.00048 -0.01161 0.00038 -0.00940 A11 0.03543 -0.00401 -0.04248 0.00172 -0.00509 A12 0.06267 -0.02500 0.00559 0.00814 -0.01522 A13 0.00549 -0.00222 0.04013 0.00082 -0.02172 A14 -0.00120 0.00538 0.04163 -0.02273 -0.00040 D1 -0.00179 -0.00055 -0.00065 -0.00019 -0.00045 D2 0.00168 0.00061 0.00103 0.00009 0.00011 D3 0.00114 0.00043 -0.00137 0.00038 0.00026 D4 0.00475 -0.00076 0.00131 -0.00032 0.00044 D5 -0.00049 -0.00007 0.00054 -0.00011 0.00052 D6 0.04782 -0.00204 0.01015 0.00194 0.00041 D7 -0.05514 0.00256 -0.00882 -0.00111 -0.00458 D8 0.03473 0.00387 -0.00160 -0.00082 0.00183 D9 -0.00118 -0.00529 0.01768 0.00291 -0.00660 D10 0.00630 -0.00348 -0.00340 0.00068 -0.00153 D11 0.02181 0.00247 0.01268 0.00070 -0.01352 D12 0.00087 -0.00024 -0.00001 0.00050 -0.00053 D13 0.00763 -0.00044 0.00078 -0.00005 -0.00687 A1 A2 A3 A4 A5 A1 0.26906 A2 0.00083 0.27346 A3 0.00594 0.03521 0.27882 A4 0.11813 0.00115 -0.00089 0.27659 A5 -0.17264 0.19437 -0.07536 0.14651 2.49688 A6 -0.00359 -0.02000 0.00660 0.01816 -0.27281 A7 -0.00056 -0.00009 -0.00770 -0.00019 -0.01194 A8 0.00083 0.02690 0.07488 0.01472 0.01998 A9 0.00020 -0.00759 0.00635 -0.00043 -0.01150 A10 0.00043 0.00760 -0.02299 0.01757 -0.07411 A11 0.00013 -0.00090 0.00018 0.00031 -0.00301 A12 0.00105 -0.00099 -0.00248 0.00004 -0.01036 A13 0.00046 -0.00004 -0.00059 -0.00008 -0.00162 A14 -0.00023 -0.00003 -0.00009 -0.00057 0.00054 D1 0.00444 -0.07843 -0.00365 0.00684 -0.01918 D2 0.00131 0.07698 0.00132 0.00082 0.00461 D3 -0.00469 -0.00214 -0.00268 -0.00635 -0.00256 D4 0.00023 0.09211 -0.02782 -0.00124 0.11747 D5 -0.00562 -0.00060 0.00083 0.00109 0.01214 D6 -0.00009 -0.00213 0.00204 -0.00013 0.00382 D7 -0.00189 -0.02000 0.09208 0.01732 -0.08262 D8 -0.00003 0.00265 -0.00003 -0.00018 -0.00048 D9 -0.00291 0.00442 -0.00469 0.00229 0.00273 D10 -0.00044 0.00008 -0.00091 -0.00026 -0.00054 D11 -0.00060 0.00014 -0.00077 0.00387 -0.01843 D12 -0.00001 0.00025 -0.00177 0.00087 0.00132 D13 -0.00010 -0.00055 -0.00160 -0.00025 0.00342 A6 A7 A8 A9 A10 A6 0.29760 A7 0.00212 3.58226 A8 -0.00240 -3.62414 4.51306 A9 -0.00134 -0.07208 0.05269 0.27020 A10 -0.00038 -0.09998 0.54922 0.04766 0.83469 A11 0.00018 -0.00917 0.00761 -0.01297 -0.00932 A12 -0.00144 0.04805 0.04853 0.00795 0.06504 A13 0.00001 0.00658 -0.00653 0.00030 0.00013 A14 -0.00027 -0.00347 0.01741 0.00016 0.01104 D1 0.00027 -0.00816 0.06515 0.00397 -0.01490 D2 0.00038 0.00670 -0.05677 -0.00419 0.01493 D3 0.00094 -0.00315 0.05086 0.00078 0.04765 D4 -0.01046 0.00005 -0.01513 -0.03331 -0.02390 D5 -0.00754 0.00038 -0.01013 0.00071 -0.00374 D6 -0.00184 -0.04552 0.05360 0.09105 -0.10674 D7 -0.00070 0.04485 0.16226 -0.06268 0.27538 D8 0.00055 -0.13493 0.14426 -0.01188 -0.06845 D9 0.00055 0.15870 -0.24724 0.07364 -0.08992 D10 0.00002 -0.00403 0.00754 -0.00502 0.00782 D11 -0.00031 -0.00938 0.20502 -0.00123 0.19844 D12 0.00031 -0.00521 0.00403 0.00250 0.01680 D13 0.00012 -0.00393 0.04379 0.00316 0.04458 A11 A12 A13 A14 D1 A11 0.29645 A12 0.15269 0.40630 A13 0.00332 0.02587 0.27200 A14 -0.01830 -0.01313 0.11949 0.27674 D1 -0.00146 -0.00057 -0.00023 0.00049 0.15279 D2 0.00128 0.00028 0.00033 -0.00002 -0.12445 D3 -0.00005 -0.00106 -0.00014 -0.00019 -0.01004 D4 0.00024 0.00179 0.00026 0.00021 -0.07601 D5 0.00012 -0.00108 0.00040 0.00023 0.01723 D6 -0.00670 0.03507 0.00647 0.00050 -0.00034 D7 0.00575 -0.02101 -0.00780 0.00116 0.07845 D8 0.01622 -0.00067 0.00039 0.00132 0.00148 D9 -0.02358 0.03041 0.00148 -0.00010 0.00074 D10 0.01442 0.01566 0.00022 0.00036 -0.00022 D11 -0.00898 0.06105 -0.00198 0.01317 0.00186 D12 0.00382 -0.00021 -0.00426 -0.00074 -0.00077 D13 0.00520 0.01693 0.00118 0.00451 -0.00111 D2 D3 D4 D5 D6 D2 0.12405 D3 0.00005 0.14161 D4 0.05659 -0.13486 0.41184 D5 -0.00022 0.04861 -0.06890 0.09530 D6 0.00026 -0.00018 0.00058 0.00075 0.50734 D7 -0.07781 0.05139 -0.27899 -0.00310 -0.51111 D8 -0.00140 -0.00045 -0.00100 -0.00003 0.15905 D9 -0.00049 0.01625 -0.01927 -0.00106 0.18040 D10 0.00028 -0.00072 0.00147 -0.00070 -0.00140 D11 -0.00145 0.01949 -0.01987 -0.00225 0.00236 D12 0.00117 -0.00024 0.00139 -0.00020 -0.00606 D13 0.00102 -0.00058 0.00117 0.00060 -0.00210 D7 D8 D9 D10 D11 D7 0.91237 D8 -0.15681 0.24099 D9 -0.15383 -0.12503 0.28672 D10 0.00343 0.00208 -0.00178 0.10245 D11 0.09027 0.00535 0.02051 -0.09608 0.24404 D12 0.00489 -0.00208 -0.00108 -0.03205 0.03221 D13 0.01689 -0.00097 0.01312 -0.04223 0.08525 D12 D13 D12 0.08994 D13 -0.01477 0.10159 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 85.63379 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68336 -0.00007 -0.00096 0.00281 0.00185 4.68520 B2 2.02695 0.00126 0.00426 -0.05122 -0.04696 1.97999 B3 2.04696 0.00022 0.00078 -0.01002 -0.00923 2.03773 B4 2.04820 -0.00007 -0.00028 0.00311 0.00283 2.05103 B5 2.02448 -0.00021 -0.00073 0.00875 0.00803 2.03250 B6 2.48959 -0.00013 -0.00032 0.00516 0.00483 2.49443 B7 2.03095 0.00094 0.00316 -0.03859 -0.03542 1.99553 B8 4.13275 -0.00019 0.00018 0.00957 0.00974 4.14249 B9 2.98966 -0.00006 0.00099 0.00322 0.00421 2.99387 B10 2.04661 0.00038 0.00131 -0.01645 -0.01514 2.03147 B11 2.84195 -0.00002 -0.00034 0.00127 0.00093 2.84289 B12 2.03074 0.00103 0.00348 -0.04231 -0.03883 1.99192 B13 2.48954 -0.00011 -0.00025 0.00423 0.00399 2.49353 B14 2.02786 0.00084 0.00282 -0.03440 -0.03158 1.99629 B15 2.02450 -0.00022 -0.00075 0.00909 0.00834 2.03283 A1 2.65652 0.00001 -0.00001 0.00006 0.00005 2.65657 A2 1.56509 -0.00001 0.00046 0.00101 0.00147 1.56657 A3 2.36751 0.00001 0.00113 -0.00016 0.00097 2.36848 A4 1.59801 0.00002 0.00020 -0.00223 -0.00203 1.59598 A5 0.53546 -0.00004 0.00017 0.00063 0.00080 0.53626 A6 2.09240 0.00002 0.00008 -0.00091 -0.00083 2.09157 A7 2.39445 -0.00015 -0.00073 0.00108 0.00035 2.39479 A8 1.90613 0.00010 -0.00044 -0.00097 -0.00141 1.90472 A9 1.89287 -0.00002 -0.00025 0.00085 0.00060 1.89346 A10 1.90614 0.00002 -0.00046 -0.00070 -0.00116 1.90498 A11 2.03742 -0.00005 -0.00007 0.00254 0.00247 2.03989 A12 2.14264 0.00008 -0.00025 -0.00284 -0.00309 2.13955 A13 2.13096 0.00001 0.00011 -0.00030 -0.00020 2.13077 A14 2.12833 0.00000 0.00010 -0.00082 -0.00072 2.12761 D1 2.77853 -0.00003 0.00222 0.00331 0.00553 2.78406 D2 0.75293 0.00000 0.00104 0.00064 0.00169 0.75462 D3 -0.49772 -0.00003 0.00062 0.00299 0.00361 -0.49411 D4 2.51262 0.00001 -0.00165 0.00074 -0.00091 2.51171 D5 2.98030 0.00002 -0.00232 -0.00133 -0.00364 2.97665 D6 1.38670 -0.00004 -0.00316 0.00346 0.00030 1.38700 D7 1.40366 -0.00001 -0.00239 0.00151 -0.00089 1.40278 D8 1.11745 0.00003 0.00112 -0.00283 -0.00171 1.11574 D9 -0.99332 0.00017 0.00146 -0.00602 -0.00456 -0.99787 D10 -1.58135 -0.00005 -0.00017 0.00330 0.00314 -1.57821 D11 1.40370 -0.00003 -0.00242 0.00188 -0.00054 1.40316 D12 -2.99651 -0.00002 0.00213 0.00094 0.00307 -2.99344 D13 0.15478 -0.00003 0.00272 0.00228 0.00500 0.15978 Item Value Threshold Pt 40 Converged? Maximum Force 0.001259 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.046959 0.001800 NO RMS Displacement 0.012664 0.001200 NO Predicted change in energy=-1.296107D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.479303( 1) 3 3 H 2 1.047765( 2) 1 152.210( 16) 4 4 H 1 1.078321( 3) 2 89.758( 17) 3 159.515( 30) 0 5 5 H 1 1.085357( 4) 2 135.704( 18) 3 43.237( 31) 0 6 6 H 2 1.075553( 5) 1 91.443( 19) 4 -28.310( 32) 0 7 7 C 2 1.319994( 6) 1 30.726( 20) 4 143.910( 33) 0 8 8 H 7 1.055989( 7) 2 119.838( 21) 1 170.550( 34) 0 9 9 H 1 2.192110( 8) 7 137.212( 22) 2 79.469( 35) 0 10 10 C 1 1.584289( 9) 7 109.132( 23) 2 80.373( 36) 0 11 11 H 10 1.075008( 10) 1 108.487( 24) 7 63.927( 37) 0 12 12 C 10 1.504391( 11) 1 109.147( 25) 7 -57.174( 38) 0 13 13 H 12 1.054078( 12) 10 116.877( 26) 1 -90.425( 39) 0 14 14 C 12 1.319518( 13) 10 122.587( 27) 1 80.395( 40) 0 15 15 H 14 1.056389( 14) 12 122.084( 28) 10 -171.511( 41) 0 16 16 H 14 1.075729( 15) 12 121.903( 29) 10 9.155( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.479303 3 1 0 0.488497 0.000000 3.406224 4 1 0 -1.010121 -0.377374 0.004562 5 1 0 0.552210 -0.519223 -0.776835 6 1 0 -1.065200 0.146391 2.506388 7 6 0 0.649564 -0.181416 1.344605 8 1 0 1.696674 -0.317706 1.354611 9 1 0 -0.535156 1.669492 -1.315960 10 6 0 -0.042758 1.544117 -0.351919 11 1 0 0.967158 1.901069 -0.443013 12 6 0 -0.778549 2.277933 0.735885 13 1 0 -1.819868 2.388835 0.615740 14 6 0 -0.208810 2.613330 1.877828 15 1 0 -0.762094 3.009279 2.685948 16 1 0 0.849957 2.509199 2.037082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.479303 0.000000 3 H 3.441074 1.047765 0.000000 4 H 1.078321 2.699463 3.736251 0.000000 5 H 1.085357 3.343197 4.215641 1.752592 0.000000 6 H 2.727281 1.075553 1.801419 2.556657 3.720028 7 C 1.504264 1.319994 2.075843 2.142118 2.150372 8 H 2.194222 2.060235 2.402028 3.025381 2.427647 9 H 2.192110 4.180625 5.112152 2.481739 2.502698 10 C 1.584289 3.225205 4.097581 2.180595 2.189043 11 H 2.178467 3.617926 4.319699 3.049796 2.478192 12 C 2.517269 2.972310 3.731635 2.763895 3.447219 13 H 3.065549 3.534306 4.338420 2.946378 4.002851 14 C 3.224799 2.689771 3.106723 3.618775 4.176035 15 H 4.104980 3.111149 3.337445 4.326750 5.115524 16 H 3.341887 2.685901 2.881195 3.990405 4.144650 6 7 8 9 10 6 H 0.000000 7 C 2.097048 0.000000 8 H 3.028187 1.055989 0.000000 9 H 4.148630 3.450802 4.007739 0.000000 10 C 3.341997 2.516937 3.066635 1.089748 0.000000 11 H 3.988526 2.762823 2.947305 1.752887 1.075008 12 C 2.785735 2.908341 3.639628 2.153952 1.504391 13 H 3.028635 3.638067 4.498595 2.428869 2.192723 14 C 2.685940 2.971824 3.534910 3.346283 2.478419 15 H 2.884483 3.737983 4.345897 4.226322 3.448591 16 H 3.077488 2.785515 3.028875 3.723780 2.726839 11 12 13 14 15 11 H 0.000000 12 C 2.139934 0.000000 13 H 3.020991 1.054078 0.000000 14 C 2.697502 1.319518 2.058828 0.000000 15 H 3.742838 2.082759 2.406158 1.056389 0.000000 16 H 2.556253 2.097291 3.026990 1.075729 1.808263 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2103 C2-C1-H4= 89.7576 C2-C1-H5=135.704 H4-C1-H5=108.1926 C1-C2-H6= 91.443 H3-C2-H6=116.0696 C1-C2-C7= 30.7257 H3-C2-C7=122.0764 H6-C2-C7=121.851 C2-C7-H8=119.8381 C2-C1-H9=126.8926 H4-C1-H9= 92.3143 H5-C1-H9= 93.3752 C2-C1-C10=102.8342 H4-C1-C10=108.4664 H5-C1-C10=108.7235 H9-C1-C10= 28.089 C1-C10-H11=108.4873 C1-C10-C12=109.1471 H11-C10-C12=111.0257 C10-C12-H13=116.8771 C10-C12-C14=122.5871 H13-C12-C14=119.8975 C12-C14-H15=122.0841 C12-C14-H16=121.9032 H15-C14-H16=116.0097 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763441 1.219610 0.212972 2 6 0 -1.311728 -1.196900 0.295460 3 1 0 -1.660721 -2.083594 -0.140188 4 1 0 -0.817480 1.263923 1.289025 5 1 0 -1.237116 2.110448 -0.187078 6 1 0 -0.867611 -1.292175 1.270395 7 6 0 -1.420933 -0.028576 -0.309087 8 1 0 -1.858529 0.027696 -1.268491 9 1 0 1.237331 2.114949 0.187874 10 6 0 0.762428 1.219916 -0.213290 11 1 0 0.816680 1.264449 -1.286004 12 6 0 1.420943 -0.027734 0.309128 13 1 0 1.857588 0.029152 1.266826 14 6 0 1.312239 -1.195338 -0.295860 15 1 0 1.664715 -2.089464 0.142611 16 1 0 0.868096 -1.291242 -1.270915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6013540 3.6715800 2.3326198 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5788294442 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.672968946 A.U. after 10 cycles Convg = 0.8947D-08 -V/T = 2.0009 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.22D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 53.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003220830 0.002813521 0.000328008 2 6 -0.008474670 -0.014734593 -0.018075083 3 1 0.010117300 -0.002316174 0.019011426 4 1 -0.003400746 -0.001071727 0.000333201 5 1 -0.000861327 0.000550491 0.000637691 6 1 0.003527177 -0.001266319 0.000081158 7 6 -0.016285053 -0.000070661 0.002296423 8 1 0.015372586 -0.002539946 -0.000296844 9 1 0.002031353 -0.000550336 0.003547718 10 6 -0.006706712 -0.002861615 -0.001060750 11 1 0.005660366 0.001935279 -0.000115917 12 6 0.017245336 0.000978388 0.002735411 13 1 -0.016792572 0.002122346 -0.002517030 14 6 0.006580095 0.008459855 -0.016063741 15 1 -0.007545863 0.007380817 0.009832913 16 1 -0.003688099 0.001170674 -0.000674584 ------------------------------------------------------------------- Cartesian Forces: Max 0.019011426 RMS 0.007835653 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.010439( 1) 3 H 2 0.021536( 2) 1 -0.000172( 16) 4 H 1 0.003562( 3) 2 -0.000648( 17) 3 -0.002409( 30) 0 5 H 1 -0.001158( 4) 2 0.000561( 18) 3 0.000271( 31) 0 6 H 2 -0.003664( 5) 1 0.000353( 19) 4 0.001573( 32) 0 7 C 2 -0.015749( 6) 1 -0.020979( 20) 4 0.001215( 33) 0 8 H 7 0.015568( 7) 2 0.000973( 21) 1 0.000858( 34) 0 9 H 1 -0.003045( 8) 7 -0.011466( 22) 2 0.000812( 35) 0 10 C 1 0.020588( 9) 7 0.098160( 23) 2 0.032795( 36) 0 11 H 10 0.005970( 10) 1 -0.000287( 24) 7 -0.000713( 37) 0 12 C 10 0.007030( 11) 1 0.086579( 25) 7 -0.019081( 38) 0 13 H 12 0.017100( 12) 10 -0.000674( 26) 1 -0.001009( 39) 0 14 C 12 -0.003662( 13) 10 0.024216( 27) 1 0.035403( 40) 0 15 H 14 0.014241( 14) 12 -0.001028( 28) 10 -0.003798( 41) 0 16 H 14 -0.003843( 15) 12 0.000365( 29) 10 0.001365( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.098160118 RMS 0.023476014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 40 Step number 9 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28519 B2 0.00103 0.46119 B3 0.00138 -0.00009 0.38366 B4 0.00698 0.00026 0.00401 0.36825 B5 -0.00188 0.00311 0.00065 -0.00014 0.39242 B6 -0.17991 0.00299 0.00436 -0.00724 0.00897 B7 -0.00007 0.00120 -0.00029 0.00116 -0.00016 B8 0.00077 0.00009 0.00042 0.00061 0.00010 B9 0.03044 0.00054 0.00555 0.00488 -0.00325 B10 -0.00004 0.00003 -0.00090 0.00082 -0.00003 B11 -0.00613 0.00009 0.00014 -0.00067 0.00080 B12 -0.00009 -0.00005 0.00038 0.00007 0.00008 B13 0.00395 -0.00019 0.00038 -0.00009 0.00163 B14 0.00015 0.00012 0.00003 0.00002 0.00025 B15 0.00085 0.00025 -0.00003 -0.00001 -0.00012 A1 0.00923 0.00095 0.00096 0.00111 -0.02236 A2 0.00983 -0.00089 -0.00355 -0.01654 0.00224 A3 0.08002 0.00212 -0.00718 0.00080 -0.00014 A4 0.00034 -0.02200 0.00136 -0.00060 -0.00214 A5 0.42779 -0.03435 0.02847 -0.00780 0.03604 A6 -0.00689 -0.00185 -0.00395 0.00110 0.00532 A7 -0.00685 -0.00024 0.00311 0.00278 -0.00055 A8 0.07251 0.00156 -0.01154 -0.01216 -0.00773 A9 -0.00224 0.00014 0.00388 -0.00064 -0.00023 A10 0.03090 0.00208 -0.00315 0.00552 -0.01214 A11 0.00024 0.00014 0.00106 -0.00012 0.00004 A12 -0.00129 0.00067 -0.00012 0.00031 0.00097 A13 0.00014 -0.00008 0.00006 0.00002 -0.00011 A14 0.00033 -0.00023 -0.00022 0.00004 -0.00011 D1 -0.00267 0.00048 0.01344 0.00407 -0.00240 D2 0.00337 -0.00012 -0.01421 -0.00423 0.00041 D3 0.01092 0.00171 -0.00218 -0.00050 -0.00817 D4 -0.00639 -0.00230 -0.00708 0.01086 0.01155 D5 -0.00282 -0.00041 -0.00012 0.00049 0.00079 D6 -0.00019 -0.00005 -0.00065 -0.00006 -0.00016 D7 0.04863 0.00193 0.01302 -0.01409 -0.01592 D8 -0.00145 -0.00003 0.00065 0.00013 -0.00010 D9 0.00012 0.00062 -0.00157 0.00063 -0.00517 D10 0.00055 0.00013 -0.00057 0.00025 -0.00057 D11 0.00057 0.00079 -0.00104 -0.00038 -0.00323 D12 -0.00043 -0.00016 0.00001 0.00037 -0.00064 D13 0.00072 0.00030 0.00010 0.00018 0.00020 B6 B7 B8 B9 B10 B6 0.84152 B7 0.01204 0.43714 B8 -0.00002 0.00035 0.21825 B9 -0.03136 0.00030 -0.10638 0.33868 B10 0.00063 0.00038 -0.00034 0.00878 0.39126 B11 0.00848 -0.00020 -0.00536 0.04109 0.00481 B12 -0.00009 -0.00005 0.00089 0.00031 -0.00029 B13 -0.00329 -0.00002 -0.00038 -0.00543 0.00140 B14 -0.00037 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00097 0.00008 0.00007 -0.00328 0.00065 A1 0.02881 -0.00212 0.00006 -0.00045 0.00005 A2 0.02683 0.00441 0.00039 -0.00956 -0.00024 A3 -0.09282 -0.00114 0.00188 -0.02953 0.00006 A4 0.04020 0.00522 0.00012 0.00526 -0.00021 A5 -0.14242 0.04860 0.00007 0.01835 0.00166 A6 0.01403 0.00471 -0.00039 0.00006 -0.00095 A7 0.00137 -0.00109 0.61158 -0.18145 0.02469 A8 -0.06972 0.00243 -0.59433 0.32303 -0.02994 A9 0.00066 0.00088 0.00338 0.03140 -0.00321 A10 -0.03245 -0.00023 0.00618 0.18811 -0.00884 A11 0.00010 0.00002 0.00061 -0.00112 0.00386 A12 0.00242 0.00058 -0.00265 0.04372 -0.00468 A13 -0.00042 0.00024 0.00000 0.00096 0.00068 A14 -0.00093 0.00029 0.00002 0.00402 0.00152 D1 0.00263 0.00035 0.00223 -0.02162 0.00049 D2 0.00002 -0.00064 -0.00163 0.02253 -0.00048 D3 -0.01264 -0.00094 0.00100 0.01044 0.00014 D4 0.02400 0.00181 0.00014 -0.03520 -0.00454 D5 0.00158 0.00282 -0.00043 -0.00025 0.00068 D6 0.00007 0.00039 -0.02218 0.01321 -0.02650 D7 -0.04940 -0.00074 0.02165 0.05165 0.02897 D8 0.00071 0.00003 0.00708 -0.02180 -0.00410 D9 0.01013 0.00021 -0.01211 -0.00690 -0.01441 D10 -0.00095 0.00007 0.00002 0.00028 0.00066 D11 0.00035 0.00057 -0.00040 0.05977 -0.00061 D12 0.00137 0.00006 0.00050 0.00192 -0.00151 D13 -0.00149 0.00039 0.00022 0.00965 -0.00174 B11 B12 B13 B14 B15 B11 0.31684 B12 0.00433 0.44208 B13 0.01808 0.00688 0.72081 B14 -0.00044 0.00121 0.00563 0.43857 B15 -0.00001 -0.00016 0.00541 0.00319 0.39203 A1 0.00010 0.00023 -0.00038 -0.00005 0.00002 A2 -0.00016 -0.00017 -0.00107 -0.00007 -0.00005 A3 -0.00253 -0.00042 -0.00160 -0.00018 -0.00032 A4 0.00051 0.00033 -0.00088 -0.00020 -0.00009 A5 -0.00952 -0.00118 0.00592 -0.00065 0.00042 A6 0.00015 -0.00003 -0.00074 -0.00017 0.00006 A7 0.05324 0.00303 0.00673 0.00318 -0.00114 A8 -0.03193 -0.00413 -0.00635 -0.00130 -0.01110 A9 -0.02719 -0.00220 0.00335 0.00031 -0.00148 A10 0.00975 -0.00043 -0.01140 0.00045 -0.00936 A11 0.03607 -0.00414 -0.04278 0.00172 -0.00511 A12 0.06255 -0.02452 0.00554 0.00814 -0.01523 A13 0.00553 -0.00222 0.04029 0.00104 -0.02245 A14 -0.00123 0.00527 0.04150 -0.02225 -0.00117 D1 -0.00177 -0.00053 -0.00064 -0.00018 -0.00047 D2 0.00167 0.00058 0.00105 0.00009 0.00012 D3 0.00117 0.00044 -0.00149 0.00037 0.00024 D4 0.00473 -0.00076 0.00139 -0.00032 0.00048 D5 -0.00051 -0.00007 0.00056 -0.00011 0.00055 D6 0.04731 -0.00209 0.01023 0.00191 0.00043 D7 -0.05483 0.00261 -0.00881 -0.00105 -0.00469 D8 0.03477 0.00378 -0.00164 -0.00080 0.00185 D9 -0.00142 -0.00520 0.01779 0.00282 -0.00674 D10 0.00629 -0.00351 -0.00354 0.00068 -0.00154 D11 0.02201 0.00249 0.01300 0.00073 -0.01371 D12 0.00075 -0.00023 -0.00007 0.00052 -0.00050 D13 0.00771 -0.00044 0.00068 -0.00008 -0.00706 A1 A2 A3 A4 A5 A1 0.27034 A2 0.00083 0.27301 A3 0.00604 0.03577 0.27868 A4 0.11901 0.00113 -0.00090 0.27765 A5 -0.17339 0.19461 -0.07583 0.14662 2.50877 A6 -0.00421 -0.02007 0.00680 0.01840 -0.27339 A7 -0.00055 -0.00012 -0.00765 -0.00019 -0.01204 A8 0.00079 0.02686 0.07424 0.01488 0.01924 A9 0.00021 -0.00750 0.00634 -0.00042 -0.01141 A10 0.00046 0.00768 -0.02286 0.01791 -0.07528 A11 0.00012 -0.00090 0.00019 0.00030 -0.00305 A12 0.00106 -0.00098 -0.00250 0.00004 -0.01061 A13 0.00048 -0.00003 -0.00059 -0.00007 -0.00162 A14 -0.00023 -0.00004 -0.00008 -0.00056 0.00056 D1 0.00463 -0.07850 -0.00385 0.00704 -0.01957 D2 0.00132 0.07704 0.00153 0.00081 0.00446 D3 -0.00468 -0.00218 -0.00269 -0.00657 -0.00305 D4 0.00002 0.09203 -0.02792 -0.00123 0.11857 D5 -0.00574 -0.00050 0.00087 0.00116 0.01321 D6 -0.00010 -0.00212 0.00205 -0.00012 0.00386 D7 -0.00187 -0.01965 0.09171 0.01766 -0.08337 D8 -0.00003 0.00261 -0.00006 -0.00018 -0.00045 D9 -0.00297 0.00440 -0.00471 0.00233 0.00261 D10 -0.00045 0.00009 -0.00090 -0.00026 -0.00063 D11 -0.00063 0.00016 -0.00078 0.00396 -0.01895 D12 -0.00002 0.00026 -0.00176 0.00088 0.00142 D13 -0.00010 -0.00055 -0.00160 -0.00026 0.00342 A6 A7 A8 A9 A10 A6 0.29823 A7 0.00212 3.49789 A8 -0.00241 -3.53954 4.43153 A9 -0.00136 -0.07287 0.05327 0.27006 A10 -0.00041 -0.09896 0.55186 0.04776 0.83749 A11 0.00018 -0.00892 0.00736 -0.01296 -0.00938 A12 -0.00148 0.04812 0.04937 0.00814 0.06548 A13 0.00002 0.00665 -0.00657 0.00031 0.00013 A14 -0.00027 -0.00344 0.01749 0.00018 0.01098 D1 0.00020 -0.00817 0.06511 0.00403 -0.01494 D2 0.00042 0.00673 -0.05686 -0.00426 0.01493 D3 0.00092 -0.00316 0.05209 0.00077 0.04912 D4 -0.01036 0.00000 -0.01596 -0.03337 -0.02529 D5 -0.00793 0.00034 -0.01025 0.00073 -0.00387 D6 -0.00182 -0.04029 0.04790 0.09051 -0.10611 D7 -0.00070 0.03967 0.17106 -0.06215 0.27808 D8 0.00054 -0.13659 0.14576 -0.01177 -0.06840 D9 0.00062 0.15809 -0.24719 0.07354 -0.08983 D10 0.00002 -0.00404 0.00768 -0.00504 0.00800 D11 -0.00030 -0.00953 0.20853 -0.00141 0.20152 D12 0.00032 -0.00517 0.00393 0.00251 0.01661 D13 0.00014 -0.00393 0.04516 0.00319 0.04571 A11 A12 A13 A14 D1 A11 0.29714 A12 0.15301 0.40723 A13 0.00386 0.02676 0.27287 A14 -0.01850 -0.01340 0.12012 0.27738 D1 -0.00146 -0.00058 -0.00023 0.00050 0.15259 D2 0.00127 0.00026 0.00033 -0.00002 -0.12416 D3 -0.00006 -0.00103 -0.00014 -0.00020 -0.01029 D4 0.00023 0.00184 0.00025 0.00020 -0.07585 D5 0.00012 -0.00114 0.00042 0.00023 0.01729 D6 -0.00695 0.03523 0.00653 0.00049 -0.00033 D7 0.00599 -0.02102 -0.00789 0.00117 0.07862 D8 0.01631 -0.00101 0.00039 0.00130 0.00147 D9 -0.02389 0.03113 0.00151 -0.00010 0.00069 D10 0.01455 0.01598 0.00027 0.00034 -0.00022 D11 -0.00926 0.06203 -0.00202 0.01326 0.00190 D12 0.00390 -0.00042 -0.00440 -0.00085 -0.00076 D13 0.00533 0.01739 0.00139 0.00462 -0.00111 D2 D3 D4 D5 D6 D2 0.12376 D3 0.00005 0.14242 D4 0.05660 -0.13543 0.41249 D5 -0.00027 0.04856 -0.06893 0.09562 D6 0.00025 -0.00018 0.00060 0.00074 0.51859 D7 -0.07799 0.05286 -0.28040 -0.00315 -0.52239 D8 -0.00138 -0.00045 -0.00098 -0.00003 0.15856 D9 -0.00039 0.01650 -0.01948 -0.00097 0.18046 D10 0.00028 -0.00075 0.00152 -0.00072 -0.00143 D11 -0.00147 0.02008 -0.02043 -0.00229 0.00229 D12 0.00117 -0.00022 0.00137 -0.00021 -0.00608 D13 0.00103 -0.00064 0.00124 0.00062 -0.00212 D7 D8 D9 D10 D11 D7 0.92714 D8 -0.15636 0.24066 D9 -0.15343 -0.12457 0.28684 D10 0.00349 0.00204 -0.00189 0.10278 D11 0.09247 0.00546 0.02114 -0.09627 0.24797 D12 0.00491 -0.00212 -0.00094 -0.03202 0.03216 D13 0.01739 -0.00101 0.01341 -0.04211 0.08649 D12 D13 D12 0.09032 D13 -0.01496 0.10234 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 116.22499 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68520 0.00150 -0.00271 0.00136 -0.00135 4.68385 B2 1.97999 0.00849 0.05007 -0.00094 0.04913 2.02911 B3 2.03773 0.00130 0.00981 -0.00014 0.00967 2.04740 B4 2.05103 -0.00042 -0.00305 0.00012 -0.00293 2.04810 B5 2.03250 -0.00152 -0.00859 0.00024 -0.00835 2.02415 B6 2.49443 -0.00277 -0.00507 -0.00004 -0.00510 2.48932 B7 1.99553 0.00601 0.03774 -0.00068 0.03706 2.03259 B8 4.14249 -0.00075 -0.00944 -0.00145 -0.01090 4.13159 B9 2.99387 0.00275 -0.00328 -0.00203 -0.00530 2.98857 B10 2.03147 0.00207 0.01610 -0.00026 0.01585 2.04732 B11 2.84289 0.00081 -0.00125 0.00049 -0.00076 2.84213 B12 1.99192 0.00650 0.04137 -0.00075 0.04062 2.03254 B13 2.49353 -0.00071 -0.00416 -0.00006 -0.00422 2.48931 B14 1.99629 0.00543 0.03365 -0.00062 0.03303 2.02931 B15 2.03283 -0.00146 -0.00892 0.00024 -0.00867 2.02416 A1 2.65657 -0.00038 -0.00005 -0.00001 -0.00006 2.65651 A2 1.56657 -0.00079 -0.00099 -0.00103 -0.00202 1.56455 A3 2.36848 -0.00044 0.00012 -0.00205 -0.00193 2.36655 A4 1.59598 0.00044 0.00217 -0.00006 0.00212 1.59810 A5 0.53626 -0.00321 -0.00064 -0.00036 -0.00100 0.53526 A6 2.09157 0.00016 0.00089 -0.00001 0.00088 2.09244 A7 2.39479 0.00062 -0.00103 0.00120 0.00017 2.39496 A8 1.90472 0.01230 0.00097 0.00094 0.00190 1.90662 A9 1.89346 -0.00039 -0.00084 0.00040 -0.00044 1.89302 A10 1.90498 0.01183 0.00070 0.00094 0.00164 1.90662 A11 2.03989 -0.00052 -0.00251 -0.00016 -0.00267 2.03722 A12 2.13955 0.00379 0.00284 0.00073 0.00357 2.14311 A13 2.13077 -0.00027 0.00030 -0.00018 0.00013 2.13089 A14 2.12761 0.00019 0.00079 -0.00004 0.00075 2.12836 D1 2.78406 -0.00142 -0.00339 -0.00433 -0.00772 2.77634 D2 0.75462 0.00060 -0.00075 -0.00177 -0.00253 0.75209 D3 -0.49411 0.00075 -0.00302 -0.00136 -0.00438 -0.49849 D4 2.51171 0.00186 -0.00073 0.00308 0.00234 2.51405 D5 2.97665 0.00058 0.00139 0.00439 0.00578 2.98243 D6 1.38700 0.00333 -0.00343 0.00568 0.00225 1.38925 D7 1.40278 0.00568 -0.00147 0.00437 0.00289 1.40567 D8 1.11574 -0.00139 0.00285 -0.00195 0.00089 1.11663 D9 -0.99787 -0.00549 0.00600 -0.00225 0.00375 -0.99412 D10 -1.57821 0.00042 -0.00333 0.00011 -0.00322 -1.58143 D11 1.40316 0.00715 -0.00184 0.00437 0.00253 1.40570 D12 -2.99344 -0.00165 -0.00100 -0.00400 -0.00500 -2.99844 D13 0.15978 -0.00059 -0.00235 -0.00525 -0.00759 0.15219 Item Value Threshold Pt 40 Converged? Maximum Force 0.012304 0.000450 NO RMS Force 0.003977 0.000300 NO Maximum Displacement 0.049126 0.001800 NO RMS Displacement 0.013374 0.001200 NO Predicted change in energy=-1.597334D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.478588( 1) 3 3 H 2 1.073761( 2) 1 152.207( 16) 4 4 H 1 1.083438( 3) 2 89.642( 17) 3 159.072( 30) 0 5 5 H 1 1.083808( 4) 2 135.593( 18) 3 43.092( 31) 0 6 6 H 2 1.071136( 5) 1 91.564( 19) 4 -28.561( 32) 0 7 7 C 2 1.317293( 6) 1 30.668( 20) 4 144.045( 33) 0 8 8 H 7 1.075601( 7) 2 119.888( 21) 1 170.881( 34) 0 9 9 H 1 2.186344( 8) 7 137.221( 22) 2 79.598( 35) 0 10 10 C 1 1.581482( 9) 7 109.241( 23) 2 80.539( 36) 0 11 11 H 10 1.083395( 10) 1 108.462( 24) 7 63.978( 37) 0 12 12 C 10 1.503989( 11) 1 109.241( 25) 7 -56.959( 38) 0 13 13 H 12 1.075574( 12) 10 116.724( 26) 1 -90.609( 39) 0 14 14 C 12 1.317284( 13) 10 122.791( 27) 1 80.541( 40) 0 15 15 H 14 1.073867( 14) 12 122.091( 28) 10 -171.798( 41) 0 16 16 H 14 1.071140( 15) 12 121.946( 29) 10 8.720( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.478588 3 1 0 0.500674 0.000000 3.428477 4 1 0 -1.011947 -0.386983 0.006771 5 1 0 0.553823 -0.518109 -0.774263 6 1 0 -1.061248 0.142238 2.507827 7 6 0 0.648930 -0.174219 1.345540 8 1 0 1.716180 -0.307713 1.354173 9 1 0 -0.545363 1.658632 -1.315910 10 6 0 -0.055056 1.539764 -0.356626 11 1 0 0.959989 1.906990 -0.449221 12 6 0 -0.793157 2.273849 0.728874 13 1 0 -1.856124 2.380560 0.604085 14 6 0 -0.227410 2.622493 1.866245 15 1 0 -0.792803 3.029497 2.683477 16 1 0 0.826832 2.524324 2.028354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.478588 0.000000 3 H 3.464842 1.073761 0.000000 4 H 1.083438 2.698828 3.761097 0.000000 5 H 1.083808 3.340090 4.234889 1.754663 0.000000 6 H 2.726843 1.071136 1.818633 2.556909 3.717072 7 C 1.503975 1.317293 2.095462 2.143847 2.149621 8 H 2.207656 2.074674 2.423816 3.043756 2.434251 9 H 2.186344 4.176925 5.133660 2.480267 2.497958 10 C 1.581482 3.226816 4.123920 2.181754 2.186320 11 H 2.181740 3.623569 4.345587 3.059210 2.480268 12 C 2.516097 2.976741 3.759288 2.765741 3.445113 13 H 3.078503 3.553312 4.381638 2.954439 4.013723 14 C 3.226772 2.702619 3.138175 3.623546 4.176840 15 H 4.124008 3.138211 3.377271 4.345701 5.133700 16 H 3.342167 2.694174 2.904985 3.992945 4.145551 6 7 8 9 10 6 H 0.000000 7 C 2.091832 0.000000 8 H 3.040966 1.075601 0.000000 9 H 4.145666 3.445141 4.013781 0.000000 10 C 3.342243 2.516088 3.078519 1.083862 0.000000 11 H 3.992978 2.765747 2.954482 1.754684 1.083395 12 C 2.789321 2.907392 3.654071 2.149659 1.503989 13 H 3.044034 3.654032 4.533299 2.434267 2.207658 14 C 2.694175 2.976694 3.553290 3.340095 2.478541 15 H 2.905027 3.759318 4.381669 4.235044 3.464939 16 H 3.077186 2.789269 3.043993 3.717048 2.726759 11 12 13 14 15 11 H 0.000000 12 C 2.143831 0.000000 13 H 3.043717 1.075574 0.000000 14 C 2.698748 1.317284 2.074679 0.000000 15 H 3.761130 2.095586 2.423973 1.073867 0.000000 16 H 2.556796 2.091830 3.040964 1.071140 1.818682 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2069 C2-C1-H4= 89.6419 C2-C1-H5=135.5933 H4-C1-H5=108.1192 C1-C2-H6= 91.5642 H3-C2-H6=115.9654 C1-C2-C7= 30.6684 H3-C2-C7=122.0869 H6-C2-C7=121.9458 C2-C7-H8=119.8882 C2-C1-H9=127.0044 H4-C1-H9= 92.3927 H5-C1-H9= 93.4483 C2-C1-C10=103.0323 H4-C1-C10=108.4606 H5-C1-C10=108.7917 H9-C1-C10= 27.9902 C1-C10-H11=108.4619 C1-C10-C12=109.2413 H11-C10-C12=110.8574 C10-C12-H13=116.7243 C10-C12-C14=122.7914 H13-C12-C14=119.8917 C12-C14-H15=122.0912 C12-C14-H16=121.946 H15-C14-H16=115.9609 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761645 1.220001 0.212293 2 6 0 -1.318107 -1.193793 0.298011 3 1 0 -1.682410 -2.100969 -0.146150 4 1 0 -0.816453 1.264077 1.293445 5 1 0 -1.234975 2.110031 -0.185758 6 1 0 -0.872711 -1.292078 1.267183 7 6 0 -1.420932 -0.028105 -0.306852 8 1 0 -1.868539 0.031552 -1.283073 9 1 0 1.235199 2.109952 0.185770 10 6 0 0.761771 1.219922 -0.212314 11 1 0 0.816607 1.263969 -1.293423 12 6 0 1.420943 -0.028240 0.306885 13 1 0 1.868519 0.031384 1.283092 14 6 0 1.317970 -1.193884 -0.298017 15 1 0 1.682195 -2.101249 0.146077 16 1 0 0.872563 -1.292080 -1.267198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5985901 3.6546382 2.3268553 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2124853385 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.675013637 A.U. after 10 cycles Convg = 0.9076D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.37D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000954927 0.001608233 0.001054623 2 6 0.002887053 -0.014287467 0.002429319 3 1 0.000472647 -0.002181921 0.000362642 4 1 -0.000159931 0.000185472 0.000235355 5 1 -0.000269934 0.000029074 0.000037516 6 1 0.000327885 -0.000840439 0.000436641 7 6 0.000798278 -0.002816270 0.000128315 8 1 0.000234869 -0.000509875 -0.000229064 9 1 0.000285724 -0.000008731 0.000096852 10 6 0.000798895 -0.000975584 0.001685325 11 1 0.000166978 -0.000051907 0.000299774 12 6 -0.000735909 0.002565674 -0.001178346 13 1 -0.000227692 0.000358587 -0.000445009 14 6 -0.002849200 0.013903334 -0.004188244 15 1 -0.000428294 0.002080856 -0.000724461 16 1 -0.000346443 0.000940966 -0.000001239 ------------------------------------------------------------------- Cartesian Forces: Max 0.014287467 RMS 0.003151656 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.010386( 1) 3 H 2 0.000541( 2) 1 -0.000505( 16) 4 H 1 0.000085( 3) 2 -0.000481( 17) 3 -0.002298( 30) 0 5 H 1 -0.000179( 4) 2 0.000264( 18) 3 0.000234( 31) 0 6 H 2 -0.000425( 5) 1 0.000908( 19) 4 0.001597( 32) 0 7 C 2 -0.012620( 6) 1 -0.018516( 20) 4 0.001172( 33) 0 8 H 7 0.000294( 7) 2 0.000547( 21) 1 0.000804( 34) 0 9 H 1 -0.000136( 8) 7 -0.000675( 22) 2 0.000601( 35) 0 10 C 1 0.019478( 9) 7 0.085403( 23) 2 0.031872( 36) 0 11 H 10 0.000113( 10) 1 -0.000345( 24) 7 -0.000547( 37) 0 12 C 10 0.007221( 11) 1 0.084612( 25) 7 -0.019211( 38) 0 13 H 12 0.000312( 12) 10 -0.000398( 26) 1 -0.000894( 39) 0 14 C 12 -0.001320( 13) 10 0.023765( 27) 1 0.034168( 40) 0 15 H 14 0.000463( 14) 12 -0.001209( 28) 10 -0.003635( 41) 0 16 H 14 -0.000427( 15) 12 0.000776( 29) 10 0.001412( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.085402986 RMS 0.021069826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 40 Step number 10 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28580 B2 0.00100 0.39593 B3 0.00150 -0.00009 0.37214 B4 0.00688 0.00027 0.00405 0.37170 B5 -0.00188 0.00328 0.00066 -0.00015 0.40288 B6 -0.18102 0.00364 0.00428 -0.00717 0.00878 B7 0.00010 0.00126 -0.00028 0.00118 -0.00014 B8 0.00080 0.00010 0.00042 0.00060 0.00010 B9 0.03008 0.00051 0.00567 0.00490 -0.00321 B10 -0.00004 0.00004 -0.00091 0.00082 -0.00003 B11 -0.00580 0.00007 0.00014 -0.00066 0.00076 B12 -0.00008 -0.00005 0.00040 0.00008 0.00007 B13 0.00376 -0.00019 0.00037 -0.00009 0.00162 B14 0.00012 0.00013 0.00004 0.00003 0.00023 B15 0.00080 0.00023 -0.00003 -0.00002 -0.00010 A1 0.00903 0.00072 0.00097 0.00109 -0.02132 A2 0.00985 -0.00092 -0.00359 -0.01632 0.00222 A3 0.07994 0.00217 -0.00710 0.00071 -0.00016 A4 0.00031 -0.02268 0.00136 -0.00060 -0.00096 A5 0.42711 -0.03497 0.02881 -0.00796 0.03610 A6 -0.00660 -0.00182 -0.00398 0.00118 0.00529 A7 -0.00687 -0.00026 0.00308 0.00274 -0.00053 A8 0.07269 0.00151 -0.01161 -0.01213 -0.00775 A9 -0.00217 0.00014 0.00393 -0.00066 -0.00024 A10 0.03060 0.00195 -0.00319 0.00557 -0.01207 A11 0.00024 0.00014 0.00108 -0.00012 0.00005 A12 -0.00104 0.00060 -0.00009 0.00033 0.00091 A13 0.00014 -0.00008 0.00006 0.00002 -0.00011 A14 0.00032 -0.00024 -0.00023 0.00004 -0.00010 D1 -0.00294 0.00044 0.01361 0.00399 -0.00227 D2 0.00371 -0.00011 -0.01438 -0.00416 0.00040 D3 0.01061 0.00172 -0.00220 -0.00051 -0.00793 D4 -0.00599 -0.00226 -0.00731 0.01086 0.01117 D5 -0.00295 -0.00042 -0.00013 0.00052 0.00080 D6 -0.00015 -0.00006 -0.00066 -0.00006 -0.00015 D7 0.04779 0.00189 0.01321 -0.01409 -0.01560 D8 -0.00147 -0.00003 0.00064 0.00015 -0.00010 D9 -0.00007 0.00070 -0.00158 0.00063 -0.00498 D10 0.00052 0.00014 -0.00056 0.00024 -0.00053 D11 0.00077 0.00076 -0.00102 -0.00037 -0.00316 D12 -0.00042 -0.00016 0.00001 0.00037 -0.00061 D13 0.00068 0.00031 0.00011 0.00018 0.00022 B6 B7 B8 B9 B10 B6 0.85295 B7 0.01250 0.38926 B8 -0.00005 0.00036 0.22461 B9 -0.03102 0.00030 -0.10897 0.34074 B10 0.00061 0.00040 -0.00040 0.00903 0.37224 B11 0.00808 -0.00020 -0.00554 0.04099 0.00500 B12 -0.00012 -0.00006 0.00089 0.00033 -0.00028 B13 -0.00296 -0.00004 -0.00039 -0.00539 0.00140 B14 -0.00034 -0.00005 -0.00034 0.00128 -0.00009 B15 0.00099 0.00007 0.00007 -0.00326 0.00066 A1 0.02862 -0.00215 0.00007 -0.00043 0.00006 A2 0.02697 0.00451 0.00042 -0.00973 -0.00027 A3 -0.09281 -0.00110 0.00192 -0.02981 0.00005 A4 0.04041 0.00533 0.00012 0.00511 -0.00022 A5 -0.14362 0.05021 0.00012 0.01833 0.00162 A6 0.01379 0.00454 -0.00039 0.00012 -0.00097 A7 0.00143 -0.00112 0.63595 -0.19827 0.02491 A8 -0.06998 0.00249 -0.61858 0.33646 -0.03026 A9 0.00052 0.00091 0.00357 0.03106 -0.00314 A10 -0.03239 -0.00019 0.00657 0.18446 -0.00890 A11 0.00009 0.00002 0.00054 -0.00112 0.00391 A12 0.00200 0.00060 -0.00267 0.04288 -0.00469 A13 -0.00041 0.00024 -0.00002 0.00096 0.00070 A14 -0.00089 0.00029 0.00003 0.00393 0.00153 D1 0.00282 0.00035 0.00224 -0.02167 0.00049 D2 -0.00032 -0.00064 -0.00163 0.02258 -0.00048 D3 -0.01200 -0.00093 0.00099 0.00992 0.00014 D4 0.02338 0.00182 0.00016 -0.03441 -0.00461 D5 0.00160 0.00279 -0.00042 -0.00024 0.00068 D6 0.00002 0.00042 -0.02341 0.01408 -0.02699 D7 -0.04883 -0.00077 0.02288 0.04857 0.02953 D8 0.00073 0.00003 0.00744 -0.02206 -0.00423 D9 0.01032 0.00017 -0.01256 -0.00625 -0.01456 D10 -0.00089 0.00008 -0.00005 0.00033 0.00066 D11 0.00010 0.00056 -0.00041 0.05786 -0.00065 D12 0.00126 0.00006 0.00051 0.00191 -0.00151 D13 -0.00131 0.00038 0.00022 0.00915 -0.00177 B11 B12 B13 B14 B15 B11 0.31742 B12 0.00463 0.38933 B13 0.01773 0.00740 0.72934 B14 -0.00047 0.00126 0.00605 0.39568 B15 -0.00003 -0.00014 0.00528 0.00328 0.40287 A1 0.00010 0.00023 -0.00033 -0.00005 0.00000 A2 -0.00017 -0.00018 -0.00105 -0.00007 -0.00005 A3 -0.00257 -0.00042 -0.00159 -0.00019 -0.00031 A4 0.00048 0.00033 -0.00085 -0.00022 -0.00008 A5 -0.00922 -0.00123 0.00591 -0.00060 0.00043 A6 0.00016 -0.00003 -0.00073 -0.00016 0.00004 A7 0.05344 0.00311 0.00664 0.00323 -0.00118 A8 -0.03215 -0.00420 -0.00671 -0.00146 -0.01100 A9 -0.02704 -0.00228 0.00327 0.00032 -0.00146 A10 0.01001 -0.00048 -0.01167 0.00040 -0.00936 A11 0.03541 -0.00401 -0.04247 0.00172 -0.00510 A12 0.06258 -0.02503 0.00550 0.00815 -0.01520 A13 0.00547 -0.00222 0.04013 0.00082 -0.02168 A14 -0.00121 0.00539 0.04164 -0.02275 -0.00034 D1 -0.00180 -0.00055 -0.00066 -0.00019 -0.00045 D2 0.00169 0.00061 0.00103 0.00010 0.00011 D3 0.00113 0.00042 -0.00131 0.00038 0.00027 D4 0.00476 -0.00076 0.00128 -0.00032 0.00044 D5 -0.00049 -0.00008 0.00054 -0.00012 0.00052 D6 0.04787 -0.00203 0.01012 0.00194 0.00041 D7 -0.05514 0.00255 -0.00886 -0.00111 -0.00455 D8 0.03473 0.00388 -0.00159 -0.00082 0.00183 D9 -0.00122 -0.00530 0.01764 0.00292 -0.00653 D10 0.00629 -0.00345 -0.00334 0.00067 -0.00152 D11 0.02158 0.00243 0.01252 0.00071 -0.01340 D12 0.00091 -0.00024 0.00001 0.00049 -0.00053 D13 0.00755 -0.00043 0.00081 -0.00004 -0.00678 A1 A2 A3 A4 A5 A1 0.26909 A2 0.00082 0.27354 A3 0.00593 0.03497 0.27894 A4 0.11809 0.00116 -0.00089 0.27654 A5 -0.17271 0.19463 -0.07531 0.14659 2.49660 A6 -0.00355 -0.02000 0.00658 0.01815 -0.27288 A7 -0.00057 -0.00010 -0.00771 -0.00019 -0.01197 A8 0.00080 0.02701 0.07504 0.01452 0.02087 A9 0.00020 -0.00762 0.00635 -0.00043 -0.01150 A10 0.00038 0.00757 -0.02303 0.01732 -0.07309 A11 0.00012 -0.00091 0.00017 0.00031 -0.00301 A12 0.00105 -0.00099 -0.00249 0.00003 -0.01021 A13 0.00045 -0.00004 -0.00060 -0.00008 -0.00161 A14 -0.00023 -0.00003 -0.00009 -0.00056 0.00054 D1 0.00439 -0.07847 -0.00365 0.00676 -0.01892 D2 0.00131 0.07702 0.00130 0.00081 0.00456 D3 -0.00468 -0.00214 -0.00269 -0.00628 -0.00239 D4 0.00027 0.09219 -0.02769 -0.00121 0.11699 D5 -0.00555 -0.00062 0.00082 0.00106 0.01175 D6 -0.00009 -0.00213 0.00203 -0.00013 0.00381 D7 -0.00192 -0.02021 0.09229 0.01707 -0.08186 D8 -0.00003 0.00266 -0.00004 -0.00018 -0.00048 D9 -0.00289 0.00440 -0.00470 0.00220 0.00284 D10 -0.00044 0.00008 -0.00091 -0.00026 -0.00051 D11 -0.00061 0.00013 -0.00076 0.00379 -0.01811 D12 -0.00002 0.00025 -0.00178 0.00085 0.00129 D13 -0.00010 -0.00055 -0.00160 -0.00025 0.00341 A6 A7 A8 A9 A10 A6 0.29760 A7 0.00212 3.58421 A8 -0.00237 -3.62605 4.50813 A9 -0.00134 -0.07221 0.05280 0.27030 A10 -0.00035 -0.09990 0.54284 0.04773 0.82802 A11 0.00018 -0.00917 0.00761 -0.01298 -0.00931 A12 -0.00142 0.04793 0.04748 0.00794 0.06420 A13 0.00001 0.00657 -0.00655 0.00030 0.00010 A14 -0.00027 -0.00347 0.01730 0.00015 0.01096 D1 0.00026 -0.00816 0.06518 0.00396 -0.01490 D2 0.00038 0.00670 -0.05673 -0.00419 0.01495 D3 0.00094 -0.00315 0.05008 0.00077 0.04673 D4 -0.01041 0.00007 -0.01442 -0.03329 -0.02301 D5 -0.00738 0.00038 -0.01005 0.00071 -0.00367 D6 -0.00184 -0.04353 0.05133 0.09096 -0.10678 D7 -0.00070 0.04287 0.16122 -0.06258 0.27221 D8 0.00055 -0.13515 0.14435 -0.01192 -0.06851 D9 0.00054 0.15845 -0.24702 0.07368 -0.08986 D10 0.00002 -0.00401 0.00745 -0.00500 0.00774 D11 -0.00030 -0.00933 0.20185 -0.00119 0.19523 D12 0.00031 -0.00523 0.00410 0.00249 0.01695 D13 0.00012 -0.00394 0.04298 0.00315 0.04389 A11 A12 A13 A14 D1 A11 0.29646 A12 0.15273 0.40604 A13 0.00329 0.02577 0.27198 A14 -0.01829 -0.01314 0.11944 0.27672 D1 -0.00146 -0.00057 -0.00024 0.00049 0.15304 D2 0.00128 0.00029 0.00034 -0.00002 -0.12473 D3 -0.00004 -0.00106 -0.00015 -0.00020 -0.01002 D4 0.00024 0.00179 0.00027 0.00022 -0.07605 D5 0.00012 -0.00105 0.00040 0.00024 0.01723 D6 -0.00669 0.03503 0.00646 0.00049 -0.00034 D7 0.00573 -0.02121 -0.00780 0.00114 0.07847 D8 0.01621 -0.00065 0.00039 0.00132 0.00148 D9 -0.02355 0.03015 0.00148 -0.00014 0.00073 D10 0.01429 0.01547 0.00022 0.00035 -0.00021 D11 -0.00883 0.06016 -0.00201 0.01306 0.00186 D12 0.00378 -0.00009 -0.00417 -0.00069 -0.00077 D13 0.00513 0.01668 0.00108 0.00442 -0.00111 D2 D3 D4 D5 D6 D2 0.12432 D3 0.00004 0.14124 D4 0.05665 -0.13449 0.41134 D5 -0.00021 0.04865 -0.06894 0.09531 D6 0.00026 -0.00018 0.00060 0.00075 0.50604 D7 -0.07781 0.05048 -0.27810 -0.00306 -0.50980 D8 -0.00140 -0.00045 -0.00102 -0.00003 0.15882 D9 -0.00051 0.01592 -0.01893 -0.00106 0.18043 D10 0.00027 -0.00072 0.00147 -0.00069 -0.00139 D11 -0.00144 0.01909 -0.01949 -0.00222 0.00239 D12 0.00117 -0.00025 0.00140 -0.00020 -0.00608 D13 0.00102 -0.00057 0.00116 0.00060 -0.00211 D7 D8 D9 D10 D11 D7 0.90854 D8 -0.15658 0.24098 D9 -0.15462 -0.12504 0.28660 D10 0.00338 0.00206 -0.00175 0.10246 D11 0.08854 0.00531 0.01977 -0.09617 0.24160 D12 0.00491 -0.00207 -0.00115 -0.03207 0.03225 D13 0.01655 -0.00097 0.01283 -0.04227 0.08449 D12 D13 D12 0.08988 D13 -0.01477 0.10132 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 100.84726 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68385 -0.00001 -0.00140 0.00087 -0.00053 4.68333 B2 2.02911 0.00020 0.00154 -0.00334 -0.00179 2.02732 B3 2.04740 0.00004 0.00025 -0.00060 -0.00034 2.04706 B4 2.04810 -0.00001 -0.00015 0.00022 0.00007 2.04817 B5 2.02415 -0.00003 -0.00033 0.00058 0.00024 2.02440 B6 2.48932 -0.00004 -0.00002 0.00025 0.00024 2.48956 B7 2.03259 0.00016 0.00113 -0.00246 -0.00133 2.03126 B8 4.13159 -0.00003 0.00137 -0.00029 0.00108 4.13267 B9 2.98857 -0.00003 0.00203 -0.00093 0.00109 2.98966 B10 2.04732 0.00007 0.00044 -0.00100 -0.00056 2.04676 B11 2.84213 -0.00001 -0.00051 0.00032 -0.00019 2.84194 B12 2.03254 0.00018 0.00124 -0.00271 -0.00147 2.03107 B13 2.48931 -0.00003 0.00001 0.00019 0.00021 2.48951 B14 2.02931 0.00013 0.00102 -0.00219 -0.00117 2.02814 B15 2.02416 -0.00003 -0.00034 0.00059 0.00025 2.02442 A1 2.65651 0.00001 0.00001 0.00000 0.00001 2.65652 A2 1.56455 0.00000 0.00102 -0.00047 0.00055 1.56509 A3 2.36655 0.00000 0.00207 -0.00109 0.00098 2.36753 A4 1.59810 0.00000 0.00009 -0.00015 -0.00007 1.59803 A5 0.53526 -0.00002 0.00036 -0.00017 0.00020 0.53546 A6 2.09244 0.00000 0.00002 -0.00006 -0.00004 2.09241 A7 2.39496 -0.00002 -0.00122 0.00068 -0.00054 2.39442 A8 1.90662 0.00002 -0.00093 0.00044 -0.00049 1.90613 A9 1.89302 -0.00001 -0.00041 0.00024 -0.00016 1.89285 A10 1.90662 0.00000 -0.00094 0.00046 -0.00048 1.90614 A11 2.03722 -0.00002 0.00014 0.00004 0.00018 2.03740 A12 2.14311 0.00003 -0.00071 0.00025 -0.00046 2.14266 A13 2.13089 0.00001 0.00018 -0.00011 0.00007 2.13097 A14 2.12836 -0.00001 0.00005 -0.00007 -0.00002 2.12834 D1 2.77634 -0.00001 0.00433 -0.00214 0.00219 2.77853 D2 0.75209 -0.00001 0.00180 -0.00096 0.00084 0.75293 D3 -0.49849 -0.00001 0.00135 -0.00058 0.00077 -0.49772 D4 2.51405 0.00000 -0.00308 0.00163 -0.00146 2.51259 D5 2.98243 0.00000 -0.00440 0.00224 -0.00216 2.98027 D6 1.38925 -0.00002 -0.00571 0.00310 -0.00261 1.38664 D7 1.40567 -0.00002 -0.00438 0.00233 -0.00205 1.40362 D8 1.11663 0.00002 0.00196 -0.00112 0.00085 1.11748 D9 -0.99412 0.00008 0.00229 -0.00142 0.00086 -0.99326 D10 -1.58143 -0.00002 -0.00012 0.00018 0.00006 -1.58137 D11 1.40570 -0.00002 -0.00439 0.00236 -0.00204 1.40366 D12 -2.99844 -0.00001 0.00402 -0.00206 0.00195 -2.99649 D13 0.15219 0.00000 0.00525 -0.00264 0.00261 0.15480 Item Value Threshold Pt 40 Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.002615 0.001800 NO RMS Displacement 0.001138 0.001200 YES Predicted change in energy=-3.588529D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.478310( 1) 3 3 H 2 1.072812( 2) 1 152.207( 16) 4 4 H 1 1.083257( 3) 2 89.673( 17) 3 159.198( 30) 0 5 5 H 1 1.083845( 4) 2 135.649( 18) 3 43.140( 31) 0 6 6 H 2 1.071266( 5) 1 91.560( 19) 4 -28.517( 32) 0 7 7 C 2 1.317418( 6) 1 30.680( 20) 4 143.961( 33) 0 8 8 H 7 1.074897( 7) 2 119.886( 21) 1 170.757( 34) 0 9 9 H 1 2.186915( 8) 7 137.190( 22) 2 79.449( 35) 0 10 10 C 1 1.582060( 9) 7 109.213( 23) 2 80.422( 36) 0 11 11 H 10 1.083101( 10) 1 108.452( 24) 7 64.027( 37) 0 12 12 C 10 1.503889( 11) 1 109.214( 25) 7 -56.909( 38) 0 13 13 H 12 1.074798( 12) 10 116.734( 26) 1 -90.606( 39) 0 14 14 C 12 1.317392( 13) 10 122.765( 27) 1 80.424( 40) 0 15 15 H 14 1.073246( 14) 12 122.095( 28) 10 -171.686( 41) 0 16 16 H 14 1.071274( 15) 12 121.945( 29) 10 8.870( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.478310 3 1 0 0.500223 0.000000 3.427363 4 1 0 -1.012627 -0.384698 0.006177 5 1 0 0.552853 -0.518073 -0.775031 6 1 0 -1.061174 0.143767 2.507480 7 6 0 0.648565 -0.176662 1.345286 8 1 0 1.714876 -0.311969 1.354000 9 1 0 -0.542805 1.662105 -1.313532 10 6 0 -0.051934 1.540928 -0.354622 11 1 0 0.963637 1.905763 -0.447457 12 6 0 -0.787577 2.274504 0.732751 13 1 0 -1.849689 2.383517 0.609362 14 6 0 -0.220202 2.617811 1.871060 15 1 0 -0.783760 3.022635 2.689826 16 1 0 0.834191 2.517508 2.031752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.478310 0.000000 3 H 3.463675 1.072812 0.000000 4 H 1.083257 2.699046 3.760482 0.000000 5 H 1.083845 3.340401 4.234535 1.754652 0.000000 6 H 2.726576 1.071266 1.817915 2.556981 3.717257 7 C 1.503875 1.317418 2.094818 2.143841 2.149760 8 H 2.207134 2.074174 2.423127 3.043221 2.434245 9 H 2.186915 4.175560 5.130945 2.480276 2.498725 10 C 1.582060 3.225316 4.121013 2.182005 2.186778 11 H 2.181913 3.622243 4.342916 3.059022 2.480126 12 C 2.516062 2.973318 3.754029 2.765848 3.445090 13 H 3.077957 3.549009 4.375428 2.954237 4.013474 14 C 3.225258 2.696327 3.129541 3.622263 4.175306 15 H 4.121379 3.129751 3.365843 4.343302 5.131119 16 H 3.340919 2.689449 2.897777 3.992054 4.143904 6 7 8 9 10 6 H 0.000000 7 C 2.092028 0.000000 8 H 3.040505 1.074897 0.000000 9 H 4.144176 3.445249 4.013704 0.000000 10 C 3.340996 2.516049 3.078024 1.084042 0.000000 11 H 3.992010 2.765808 2.954309 1.754657 1.083101 12 C 2.786496 2.906186 3.652131 2.149935 1.503889 13 H 3.039916 3.652037 4.530591 2.434318 2.207066 14 C 2.689454 2.973260 3.549012 3.340520 2.478236 15 H 2.897946 3.754310 4.375751 4.235089 3.464056 16 H 3.074634 2.786440 3.039884 3.717360 2.726483 11 12 13 14 15 11 H 0.000000 12 C 2.143737 0.000000 13 H 3.043011 1.074798 0.000000 14 C 2.698891 1.317392 2.074127 0.000000 15 H 3.760764 2.095199 2.423429 1.073246 0.000000 16 H 2.556848 2.092030 3.040454 1.071274 1.818235 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2074 C2-C1-H4= 89.6733 C2-C1-H5=135.6494 H4-C1-H5=108.1287 C1-C2-H6= 91.5603 H3-C2-H6=115.9631 C1-C2-C7= 30.6796 H3-C2-C7=122.0916 H6-C2-C7=121.9431 C2-C7-H8=119.886 C2-C1-H9=126.9152 H4-C1-H9= 92.3676 H5-C1-H9= 93.4625 C2-C1-C10=102.953 H4-C1-C10=108.4508 H5-C1-C10=108.7856 H9-C1-C10= 27.9883 C1-C10-H11=108.4525 C1-C10-C12=109.2136 H11-C10-C12=110.8749 C10-C12-H13=116.7344 C10-C12-C14=122.7651 H13-C12-C14=119.8916 C12-C14-H15=122.0953 C12-C14-H16=121.9449 H15-C14-H16=115.9576 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761933 1.220285 0.212410 2 6 0 -1.314860 -1.194039 0.298034 3 1 0 -1.676591 -2.101151 -0.146064 4 1 0 -0.816496 1.264777 1.293376 5 1 0 -1.235320 2.110140 -0.186067 6 1 0 -0.869828 -1.291517 1.267598 7 6 0 -1.420406 -0.028253 -0.306443 8 1 0 -1.867583 0.030612 -1.282132 9 1 0 1.235538 2.110236 0.186071 10 6 0 0.762017 1.220225 -0.212431 11 1 0 0.816607 1.264687 -1.293241 12 6 0 1.420413 -0.028348 0.306473 13 1 0 1.867527 0.030513 1.282083 14 6 0 1.314751 -1.194067 -0.298058 15 1 0 1.676548 -2.101638 0.146097 16 1 0 0.869707 -1.291480 -1.267632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5974825 3.6623901 2.3295447 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2820603175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.674757168 A.U. after 8 cycles Convg = 0.9578D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.85D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000820661 0.001703398 0.001014065 2 6 0.002472061 -0.014509414 0.001766657 3 1 0.000799844 -0.002222297 0.000998973 4 1 -0.000265581 0.000141793 0.000238372 5 1 -0.000289534 0.000049454 0.000057776 6 1 0.000439708 -0.000858283 0.000427243 7 6 0.000236624 -0.002710398 0.000195044 8 1 0.000745485 -0.000583748 -0.000234230 9 1 0.000339684 -0.000030305 0.000216308 10 6 0.000564485 -0.001099200 0.001599625 11 1 0.000349449 0.000014382 0.000285516 12 6 -0.000151242 0.002503130 -0.001042257 13 1 -0.000786976 0.000422842 -0.000517638 14 6 -0.002502062 0.013927593 -0.004612946 15 1 -0.000668677 0.002297288 -0.000373751 16 1 -0.000462607 0.000953764 -0.000018755 ------------------------------------------------------------------- Cartesian Forces: Max 0.014509414 RMS 0.003169107 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.010503( 1) 3 H 2 0.001257( 2) 1 -0.000490( 16) 4 H 1 0.000199( 3) 2 -0.000486( 17) 3 -0.002333( 30) 0 5 H 1 -0.000213( 4) 2 0.000276( 18) 3 0.000232( 31) 0 6 H 2 -0.000539( 5) 1 0.000895( 19) 4 0.001602( 32) 0 7 C 2 -0.012866( 6) 1 -0.018809( 20) 4 0.001195( 33) 0 8 H 7 0.000811( 7) 2 0.000568( 21) 1 0.000817( 34) 0 9 H 1 -0.000237( 8) 7 -0.001031( 22) 2 0.000593( 35) 0 10 C 1 0.019694( 9) 7 0.086878( 23) 2 0.032378( 36) 0 11 H 10 0.000308( 10) 1 -0.000343( 24) 7 -0.000552( 37) 0 12 C 10 0.007296( 11) 1 0.085733( 25) 7 -0.019275( 38) 0 13 H 12 0.000880( 12) 10 -0.000407( 26) 1 -0.000910( 39) 0 14 C 12 -0.001413( 13) 10 0.024054( 27) 1 0.034672( 40) 0 15 H 14 0.000933( 14) 12 -0.001216( 28) 10 -0.003699( 41) 0 16 H 14 -0.000547( 15) 12 0.000770( 29) 10 0.001416( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.086877707 RMS 0.021385598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 40 Step number 11 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28593 B2 0.00100 0.39817 B3 0.00150 -0.00009 0.37255 B4 0.00688 0.00027 0.00405 0.37163 B5 -0.00189 0.00327 0.00065 -0.00015 0.40257 B6 -0.18098 0.00361 0.00429 -0.00717 0.00878 B7 0.00009 0.00125 -0.00028 0.00118 -0.00014 B8 0.00079 0.00010 0.00042 0.00060 0.00010 B9 0.03029 0.00051 0.00566 0.00489 -0.00323 B10 -0.00005 0.00004 -0.00091 0.00083 -0.00003 B11 -0.00588 0.00007 0.00013 -0.00066 0.00078 B12 -0.00008 -0.00005 0.00040 0.00008 0.00007 B13 0.00384 -0.00019 0.00037 -0.00009 0.00163 B14 0.00012 0.00013 0.00004 0.00003 0.00023 B15 0.00081 0.00023 -0.00003 -0.00002 -0.00011 A1 0.00907 0.00072 0.00097 0.00109 -0.02135 A2 0.00987 -0.00092 -0.00359 -0.01634 0.00222 A3 0.07999 0.00217 -0.00713 0.00071 -0.00016 A4 0.00034 -0.02266 0.00136 -0.00060 -0.00104 A5 0.42730 -0.03495 0.02878 -0.00797 0.03609 A6 -0.00661 -0.00182 -0.00398 0.00117 0.00530 A7 -0.00687 -0.00026 0.00309 0.00273 -0.00054 A8 0.07295 0.00149 -0.01161 -0.01213 -0.00779 A9 -0.00220 0.00014 0.00392 -0.00066 -0.00024 A10 0.03094 0.00195 -0.00320 0.00555 -0.01213 A11 0.00024 0.00014 0.00107 -0.00012 0.00005 A12 -0.00110 0.00060 -0.00010 0.00032 0.00093 A13 0.00014 -0.00008 0.00006 0.00002 -0.00011 A14 0.00032 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00286 0.00045 0.01358 0.00400 -0.00229 D2 0.00361 -0.00011 -0.01435 -0.00416 0.00040 D3 0.01073 0.00173 -0.00220 -0.00051 -0.00803 D4 -0.00612 -0.00228 -0.00727 0.01084 0.01130 D5 -0.00293 -0.00043 -0.00012 0.00052 0.00080 D6 -0.00016 -0.00006 -0.00066 -0.00007 -0.00015 D7 0.04818 0.00190 0.01319 -0.01407 -0.01574 D8 -0.00147 -0.00003 0.00064 0.00014 -0.00010 D9 0.00002 0.00069 -0.00158 0.00063 -0.00505 D10 0.00053 0.00014 -0.00056 0.00024 -0.00054 D11 0.00075 0.00075 -0.00103 -0.00037 -0.00318 D12 -0.00042 -0.00016 0.00001 0.00037 -0.00061 D13 0.00069 0.00031 0.00011 0.00018 0.00022 B6 B7 B8 B9 B10 B6 0.85230 B7 0.01249 0.39090 B8 -0.00005 0.00036 0.22435 B9 -0.03123 0.00030 -0.10886 0.34072 B10 0.00062 0.00040 -0.00040 0.00901 0.37290 B11 0.00822 -0.00020 -0.00555 0.04116 0.00499 B12 -0.00011 -0.00006 0.00089 0.00032 -0.00028 B13 -0.00308 -0.00004 -0.00039 -0.00541 0.00141 B14 -0.00035 -0.00005 -0.00034 0.00128 -0.00009 B15 0.00099 0.00007 0.00007 -0.00328 0.00065 A1 0.02858 -0.00215 0.00006 -0.00043 0.00006 A2 0.02688 0.00451 0.00041 -0.00967 -0.00026 A3 -0.09284 -0.00110 0.00191 -0.02973 0.00006 A4 0.04036 0.00533 0.00012 0.00518 -0.00021 A5 -0.14361 0.05014 0.00012 0.01822 0.00162 A6 0.01380 0.00455 -0.00039 0.00011 -0.00097 A7 0.00142 -0.00112 0.63536 -0.19783 0.02486 A8 -0.07027 0.00248 -0.61804 0.33813 -0.03022 A9 0.00056 0.00091 0.00356 0.03107 -0.00316 A10 -0.03266 -0.00020 0.00653 0.18656 -0.00890 A11 0.00009 0.00002 0.00054 -0.00111 0.00391 A12 0.00212 0.00060 -0.00268 0.04331 -0.00467 A13 -0.00042 0.00024 -0.00002 0.00096 0.00069 A14 -0.00090 0.00029 0.00003 0.00397 0.00153 D1 0.00274 0.00035 0.00223 -0.02166 0.00049 D2 -0.00020 -0.00064 -0.00163 0.02257 -0.00048 D3 -0.01222 -0.00094 0.00099 0.01013 0.00014 D4 0.02358 0.00185 0.00017 -0.03464 -0.00460 D5 0.00161 0.00281 -0.00042 -0.00025 0.00068 D6 0.00004 0.00042 -0.02388 0.01421 -0.02702 D7 -0.04915 -0.00077 0.02334 0.04941 0.02955 D8 0.00072 0.00003 0.00742 -0.02204 -0.00422 D9 0.01025 0.00017 -0.01252 -0.00639 -0.01457 D10 -0.00091 0.00008 -0.00004 0.00033 0.00066 D11 0.00014 0.00056 -0.00041 0.05875 -0.00065 D12 0.00130 0.00006 0.00051 0.00192 -0.00151 D13 -0.00137 0.00038 0.00022 0.00934 -0.00177 B11 B12 B13 B14 B15 B11 0.31753 B12 0.00462 0.39113 B13 0.01782 0.00738 0.72888 B14 -0.00047 0.00125 0.00603 0.39715 B15 -0.00003 -0.00014 0.00527 0.00328 0.40255 A1 0.00010 0.00023 -0.00035 -0.00005 0.00001 A2 -0.00017 -0.00018 -0.00106 -0.00007 -0.00005 A3 -0.00256 -0.00042 -0.00159 -0.00019 -0.00031 A4 0.00049 0.00033 -0.00087 -0.00022 -0.00008 A5 -0.00929 -0.00123 0.00593 -0.00060 0.00043 A6 0.00016 -0.00003 -0.00073 -0.00017 0.00005 A7 0.05351 0.00310 0.00667 0.00323 -0.00117 A8 -0.03200 -0.00420 -0.00659 -0.00146 -0.01106 A9 -0.02704 -0.00227 0.00329 0.00032 -0.00146 A10 0.01014 -0.00049 -0.01161 0.00038 -0.00940 A11 0.03543 -0.00401 -0.04248 0.00172 -0.00509 A12 0.06267 -0.02501 0.00559 0.00814 -0.01522 A13 0.00549 -0.00222 0.04012 0.00082 -0.02171 A14 -0.00120 0.00538 0.04163 -0.02274 -0.00039 D1 -0.00179 -0.00055 -0.00065 -0.00019 -0.00045 D2 0.00168 0.00061 0.00103 0.00009 0.00011 D3 0.00114 0.00043 -0.00137 0.00038 0.00026 D4 0.00475 -0.00076 0.00131 -0.00032 0.00044 D5 -0.00049 -0.00007 0.00054 -0.00011 0.00052 D6 0.04783 -0.00204 0.01015 0.00194 0.00041 D7 -0.05515 0.00256 -0.00882 -0.00111 -0.00458 D8 0.03473 0.00388 -0.00159 -0.00082 0.00183 D9 -0.00117 -0.00530 0.01768 0.00292 -0.00660 D10 0.00630 -0.00348 -0.00340 0.00068 -0.00153 D11 0.02181 0.00247 0.01269 0.00070 -0.01352 D12 0.00087 -0.00024 -0.00001 0.00050 -0.00053 D13 0.00763 -0.00044 0.00078 -0.00005 -0.00687 A1 A2 A3 A4 A5 A1 0.26905 A2 0.00083 0.27346 A3 0.00594 0.03521 0.27882 A4 0.11812 0.00115 -0.00089 0.27658 A5 -0.17263 0.19436 -0.07536 0.14650 2.49678 A6 -0.00358 -0.01999 0.00660 0.01816 -0.27280 A7 -0.00056 -0.00009 -0.00770 -0.00019 -0.01194 A8 0.00083 0.02690 0.07488 0.01472 0.01996 A9 0.00020 -0.00759 0.00635 -0.00043 -0.01150 A10 0.00043 0.00760 -0.02299 0.01757 -0.07412 A11 0.00013 -0.00090 0.00018 0.00031 -0.00301 A12 0.00105 -0.00099 -0.00248 0.00004 -0.01036 A13 0.00046 -0.00004 -0.00059 -0.00008 -0.00162 A14 -0.00023 -0.00003 -0.00009 -0.00057 0.00054 D1 0.00444 -0.07843 -0.00365 0.00684 -0.01919 D2 0.00131 0.07698 0.00132 0.00082 0.00462 D3 -0.00469 -0.00214 -0.00268 -0.00635 -0.00256 D4 0.00023 0.09211 -0.02782 -0.00124 0.11747 D5 -0.00562 -0.00060 0.00083 0.00109 0.01214 D6 -0.00009 -0.00213 0.00204 -0.00013 0.00382 D7 -0.00189 -0.02000 0.09207 0.01733 -0.08263 D8 -0.00003 0.00265 -0.00003 -0.00018 -0.00048 D9 -0.00291 0.00442 -0.00469 0.00229 0.00273 D10 -0.00044 0.00008 -0.00091 -0.00026 -0.00054 D11 -0.00060 0.00014 -0.00077 0.00387 -0.01843 D12 -0.00001 0.00025 -0.00177 0.00087 0.00132 D13 -0.00010 -0.00055 -0.00160 -0.00025 0.00342 A6 A7 A8 A9 A10 A6 0.29759 A7 0.00212 3.58330 A8 -0.00240 -3.62519 4.51424 A9 -0.00134 -0.07207 0.05269 0.27020 A10 -0.00038 -0.09999 0.54934 0.04766 0.83482 A11 0.00018 -0.00917 0.00761 -0.01297 -0.00932 A12 -0.00144 0.04805 0.04854 0.00795 0.06506 A13 0.00001 0.00658 -0.00652 0.00030 0.00013 A14 -0.00027 -0.00347 0.01741 0.00016 0.01104 D1 0.00028 -0.00816 0.06515 0.00397 -0.01490 D2 0.00038 0.00670 -0.05677 -0.00419 0.01493 D3 0.00094 -0.00315 0.05087 0.00078 0.04766 D4 -0.01046 0.00005 -0.01513 -0.03331 -0.02391 D5 -0.00754 0.00038 -0.01013 0.00071 -0.00374 D6 -0.00184 -0.04560 0.05369 0.09106 -0.10675 D7 -0.00070 0.04494 0.16222 -0.06269 0.27543 D8 0.00055 -0.13491 0.14425 -0.01188 -0.06845 D9 0.00055 0.15871 -0.24724 0.07364 -0.08992 D10 0.00002 -0.00403 0.00755 -0.00502 0.00782 D11 -0.00031 -0.00938 0.20507 -0.00123 0.19849 D12 0.00031 -0.00521 0.00403 0.00250 0.01679 D13 0.00012 -0.00393 0.04379 0.00316 0.04459 A11 A12 A13 A14 D1 A11 0.29645 A12 0.15268 0.40630 A13 0.00331 0.02586 0.27199 A14 -0.01830 -0.01313 0.11949 0.27674 D1 -0.00146 -0.00057 -0.00023 0.00049 0.15279 D2 0.00128 0.00028 0.00033 -0.00002 -0.12445 D3 -0.00005 -0.00106 -0.00014 -0.00019 -0.01004 D4 0.00024 0.00179 0.00026 0.00021 -0.07601 D5 0.00012 -0.00108 0.00040 0.00023 0.01723 D6 -0.00670 0.03507 0.00647 0.00050 -0.00034 D7 0.00575 -0.02101 -0.00780 0.00116 0.07845 D8 0.01622 -0.00066 0.00039 0.00132 0.00148 D9 -0.02358 0.03041 0.00148 -0.00010 0.00074 D10 0.01443 0.01566 0.00022 0.00036 -0.00022 D11 -0.00898 0.06106 -0.00198 0.01317 0.00186 D12 0.00382 -0.00021 -0.00426 -0.00074 -0.00077 D13 0.00520 0.01693 0.00118 0.00451 -0.00111 D2 D3 D4 D5 D6 D2 0.12404 D3 0.00005 0.14161 D4 0.05659 -0.13486 0.41185 D5 -0.00022 0.04861 -0.06890 0.09529 D6 0.00026 -0.00018 0.00058 0.00075 0.50724 D7 -0.07780 0.05140 -0.27900 -0.00310 -0.51101 D8 -0.00140 -0.00045 -0.00100 -0.00003 0.15906 D9 -0.00049 0.01625 -0.01928 -0.00106 0.18041 D10 0.00028 -0.00072 0.00147 -0.00070 -0.00140 D11 -0.00145 0.01949 -0.01987 -0.00225 0.00236 D12 0.00117 -0.00024 0.00139 -0.00020 -0.00606 D13 0.00102 -0.00058 0.00117 0.00060 -0.00210 D7 D8 D9 D10 D11 D7 0.91230 D8 -0.15682 0.24100 D9 -0.15382 -0.12503 0.28672 D10 0.00343 0.00208 -0.00178 0.10244 D11 0.09029 0.00535 0.02052 -0.09607 0.24407 D12 0.00489 -0.00208 -0.00108 -0.03205 0.03221 D13 0.01689 -0.00097 0.01313 -0.04223 0.08526 D12 D13 D12 0.08994 D13 -0.01477 0.10159 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 86.06139 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68333 -0.00006 -0.00091 0.00269 0.00178 4.68510 B2 2.02732 0.00108 0.00366 -0.05244 -0.04877 1.97855 B3 2.04706 0.00018 0.00062 -0.00959 -0.00898 2.03808 B4 2.04817 -0.00005 -0.00023 0.00293 0.00270 2.05087 B5 2.02440 -0.00017 -0.00059 0.00852 0.00793 2.03233 B6 2.48956 -0.00012 -0.00027 0.00534 0.00507 2.49463 B7 2.03126 0.00079 0.00265 -0.03872 -0.03607 1.99519 B8 4.13267 -0.00015 0.00032 0.00936 0.00967 4.14234 B9 2.98966 -0.00006 0.00099 0.00376 0.00475 2.99441 B10 2.04676 0.00031 0.00104 -0.01583 -0.01479 2.03197 B11 2.84194 -0.00002 -0.00031 0.00121 0.00090 2.84284 B12 2.03107 0.00087 0.00293 -0.04263 -0.03970 1.99137 B13 2.48951 -0.00009 -0.00020 0.00435 0.00415 2.49366 B14 2.02814 0.00071 0.00236 -0.03436 -0.03201 1.99613 B15 2.02442 -0.00018 -0.00060 0.00872 0.00811 2.03253 A1 2.65652 0.00001 -0.00001 -0.00001 -0.00001 2.65651 A2 1.56509 -0.00001 0.00046 0.00111 0.00157 1.56666 A3 2.36753 0.00001 0.00111 0.00004 0.00115 2.36868 A4 1.59803 0.00002 0.00016 -0.00223 -0.00207 1.59596 A5 0.53546 -0.00003 0.00018 0.00068 0.00086 0.53632 A6 2.09241 0.00002 0.00008 -0.00096 -0.00088 2.09152 A7 2.39442 -0.00011 -0.00069 0.00081 0.00012 2.39454 A8 1.90613 0.00007 -0.00045 -0.00105 -0.00150 1.90464 A9 1.89285 -0.00001 -0.00023 0.00074 0.00051 1.89336 A10 1.90614 0.00001 -0.00046 -0.00081 -0.00127 1.90486 A11 2.03740 -0.00004 -0.00003 0.00255 0.00251 2.03991 A12 2.14266 0.00007 -0.00028 -0.00301 -0.00328 2.13937 A13 2.13097 0.00001 0.00011 -0.00034 -0.00024 2.13073 A14 2.12834 0.00000 0.00008 -0.00076 -0.00068 2.12766 D1 2.77853 -0.00002 0.00221 0.00395 0.00616 2.78469 D2 0.75293 0.00000 0.00105 0.00080 0.00185 0.75478 D3 -0.49772 -0.00003 0.00061 0.00355 0.00416 -0.49356 D4 2.51259 0.00001 -0.00163 0.00067 -0.00096 2.51163 D5 2.98027 0.00001 -0.00229 -0.00180 -0.00409 2.97618 D6 1.38664 -0.00004 -0.00309 0.00331 0.00022 1.38686 D7 1.40362 -0.00001 -0.00234 0.00121 -0.00113 1.40249 D8 1.11748 0.00003 0.00108 -0.00289 -0.00182 1.11566 D9 -0.99326 0.00015 0.00138 -0.00609 -0.00471 -0.99797 D10 -1.58137 -0.00004 -0.00013 0.00344 0.00331 -1.57806 D11 1.40366 -0.00003 -0.00236 0.00157 -0.00079 1.40287 D12 -2.99649 -0.00002 0.00211 0.00130 0.00341 -2.99308 D13 0.15480 -0.00003 0.00268 0.00300 0.00568 0.16049 Item Value Threshold Pt 40 Converged? Maximum Force 0.001076 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.048774 0.001800 NO RMS Displacement 0.012973 0.001200 NO Predicted change in energy=-1.353156D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.479250( 1) 3 3 H 2 1.047002( 2) 1 152.207( 16) 4 4 H 1 1.078507( 3) 2 89.763( 17) 3 159.551( 30) 0 5 5 H 1 1.085275( 4) 2 135.715( 18) 3 43.246( 31) 0 6 6 H 2 1.075462( 5) 1 91.442( 19) 4 -28.279( 32) 0 7 7 C 2 1.320103( 6) 1 30.729( 20) 4 143.906( 33) 0 8 8 H 7 1.055808( 7) 2 119.836( 21) 1 170.523( 34) 0 9 9 H 1 2.192033( 8) 7 137.197( 22) 2 79.461( 35) 0 10 10 C 1 1.584573( 9) 7 109.128( 23) 2 80.357( 36) 0 11 11 H 10 1.075273( 10) 1 108.482( 24) 7 63.923( 37) 0 12 12 C 10 1.504365( 11) 1 109.141( 25) 7 -57.179( 38) 0 13 13 H 12 1.053790( 12) 10 116.878( 26) 1 -90.416( 39) 0 14 14 C 12 1.319590( 13) 10 122.577( 27) 1 80.378( 40) 0 15 15 H 14 1.056309( 14) 12 122.082( 28) 10 -171.491( 41) 0 16 16 H 14 1.075568( 15) 12 121.906( 29) 10 9.195( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.479250 3 1 0 0.488199 0.000000 3.405465 4 1 0 -1.010535 -0.376796 0.004458 5 1 0 0.551975 -0.519168 -0.776924 6 1 0 -1.065097 0.146473 2.506314 7 6 0 0.649553 -0.181909 1.344498 8 1 0 1.696442 -0.318487 1.354575 9 1 0 -0.534070 1.670220 -1.315349 10 6 0 -0.042029 1.544492 -0.351636 11 1 0 0.968342 1.900977 -0.442638 12 6 0 -0.777521 2.278252 0.736373 13 1 0 -1.818529 2.389486 0.616367 14 6 0 -0.207524 2.612680 1.878555 15 1 0 -0.760578 3.008273 2.686902 16 1 0 0.851098 2.508359 2.037565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.479250 0.000000 3 H 3.440281 1.047002 0.000000 4 H 1.078507 2.699584 3.735643 0.000000 5 H 1.085275 3.343184 4.214971 1.752788 0.000000 6 H 2.727177 1.075462 1.800738 2.556574 3.719899 7 C 1.504222 1.320103 2.075262 2.142331 2.150278 8 H 2.194133 2.060156 2.401548 3.025548 2.427625 9 H 2.192033 4.180173 5.110847 2.481771 2.502562 10 C 1.584573 3.225080 4.096634 2.180861 2.189156 11 H 2.178836 3.617849 4.318813 3.050263 2.478349 12 C 2.517382 2.971967 3.730487 2.763924 3.447200 13 H 3.065387 3.533698 4.337016 2.946116 4.002601 14 C 3.224613 2.688866 3.105090 3.618568 4.175749 15 H 4.104586 3.109872 3.335489 4.326278 5.115049 16 H 3.341842 2.685390 2.880054 3.990404 4.144484 6 7 8 9 10 6 H 0.000000 7 C 2.097064 0.000000 8 H 3.028001 1.055808 0.000000 9 H 4.148362 3.450527 4.007322 0.000000 10 C 3.342006 2.517066 3.066615 1.089337 0.000000 11 H 3.988668 2.762951 2.947223 1.752745 1.075273 12 C 2.785655 2.908393 3.639466 2.153726 1.504365 13 H 3.028310 3.637812 4.498120 2.428726 2.192486 14 C 2.685460 2.971452 3.534315 3.346026 2.478340 15 H 2.883616 3.737350 4.345040 4.226075 3.448432 16 H 3.077342 2.785410 3.028554 3.723333 2.726720 11 12 13 14 15 11 H 0.000000 12 C 2.140196 0.000000 13 H 3.021057 1.053790 0.000000 14 C 2.697613 1.319590 2.058706 0.000000 15 H 3.742899 2.082734 2.406091 1.056309 0.000000 16 H 2.556182 2.097248 3.026688 1.075568 1.808052 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2067 C2-C1-H4= 89.7631 C2-C1-H5=135.7151 H4-C1-H5=108.2027 C1-C2-H6= 91.442 H3-C2-H6=116.0737 C1-C2-C7= 30.729 H3-C2-C7=122.0726 H6-C2-C7=121.8505 C2-C7-H8=119.8355 C2-C1-H9=126.8741 H4-C1-H9= 92.3151 H5-C1-H9= 93.3736 C2-C1-C10=102.8214 H4-C1-C10=108.4572 H5-C1-C10=108.7175 H9-C1-C10= 28.0789 C1-C10-H11=108.4817 C1-C10-C12=109.1407 H11-C10-C12=111.0326 C10-C12-H13=116.8784 C10-C12-C14=122.577 H13-C12-C14=119.9028 C12-C14-H15=122.0818 C12-C14-H16=121.9059 H15-C14-H16=116.009 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763675 1.219537 0.213082 2 6 0 -1.311179 -1.197104 0.295367 3 1 0 -1.659444 -2.083243 -0.140158 4 1 0 -0.817512 1.263805 1.289335 5 1 0 -1.237336 2.110278 -0.186978 6 1 0 -0.867399 -1.292211 1.270371 7 6 0 -1.420956 -0.028663 -0.309090 8 1 0 -1.858376 0.027436 -1.268385 9 1 0 1.237029 2.114825 0.187603 10 6 0 0.762448 1.220012 -0.213318 11 1 0 0.816559 1.264578 -1.286304 12 6 0 1.420969 -0.027587 0.309139 13 1 0 1.857369 0.029261 1.266634 14 6 0 1.311888 -1.195246 -0.295834 15 1 0 1.664024 -2.089383 0.142695 16 1 0 0.868117 -1.291038 -1.270891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6013145 3.6723829 2.3329461 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5880227302 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.672893028 A.U. after 10 cycles Convg = 0.7986D-08 -V/T = 2.0009 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.63D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 53.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003105848 0.002870925 0.000339978 2 6 -0.008646826 -0.014806603 -0.018734672 3 1 0.010422888 -0.002321987 0.019605172 4 1 -0.003265081 -0.001034306 0.000333792 5 1 -0.000851690 0.000520177 0.000590717 6 1 0.003461870 -0.001244927 0.000069019 7 6 -0.016534960 0.000003845 0.002396614 8 1 0.015518601 -0.002563390 -0.000305663 9 1 0.001899454 -0.000524627 0.003308502 10 6 -0.006409121 -0.002895951 -0.000841031 11 1 0.005479604 0.001868113 -0.000084588 12 6 0.017542911 0.000936647 0.002828397 13 1 -0.017027480 0.002156351 -0.002537800 14 6 0.006459668 0.008483413 -0.016198102 15 1 -0.007580070 0.007406844 0.009889164 16 1 -0.003575616 0.001145477 -0.000659498 ------------------------------------------------------------------- Cartesian Forces: Max 0.019605172 RMS 0.007947290 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.010462( 1) 3 H 2 0.022203( 2) 1 -0.000156( 16) 4 H 1 0.003422( 3) 2 -0.000651( 17) 3 -0.002435( 30) 0 5 H 1 -0.001105( 4) 2 0.000588( 18) 3 0.000293( 31) 0 6 H 2 -0.003596( 5) 1 0.000324( 19) 4 0.001547( 32) 0 7 C 2 -0.015902( 6) 1 -0.021145( 20) 4 0.001238( 33) 0 8 H 7 0.015716( 7) 2 0.000996( 21) 1 0.000855( 34) 0 9 H 1 -0.002848( 8) 7 -0.010677( 22) 2 0.000772( 35) 0 10 C 1 0.020441( 9) 7 0.097453( 23) 2 0.032883( 36) 0 11 H 10 0.005775( 10) 1 -0.000292( 24) 7 -0.000740( 37) 0 12 C 10 0.007032( 11) 1 0.086680( 25) 7 -0.019071( 38) 0 13 H 12 0.017338( 12) 10 -0.000663( 26) 1 -0.001009( 39) 0 14 C 12 -0.003743( 13) 10 0.024283( 27) 1 0.035447( 40) 0 15 H 14 0.014310( 14) 12 -0.001032( 28) 10 -0.003805( 41) 0 16 H 14 -0.003728( 15) 12 0.000348( 29) 10 0.001343( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.097453177 RMS 0.023434666 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 40 Step number 12 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28524 B2 0.00103 0.46324 B3 0.00138 -0.00009 0.38324 B4 0.00699 0.00026 0.00401 0.36843 B5 -0.00188 0.00311 0.00065 -0.00014 0.39263 B6 -0.17991 0.00297 0.00436 -0.00724 0.00896 B7 -0.00008 0.00120 -0.00029 0.00116 -0.00016 B8 0.00077 0.00008 0.00042 0.00061 0.00010 B9 0.03046 0.00054 0.00555 0.00488 -0.00325 B10 -0.00005 0.00003 -0.00090 0.00082 -0.00003 B11 -0.00616 0.00009 0.00014 -0.00067 0.00081 B12 -0.00009 -0.00005 0.00038 0.00007 0.00008 B13 0.00396 -0.00019 0.00038 -0.00009 0.00163 B14 0.00015 0.00012 0.00003 0.00002 0.00025 B15 0.00085 0.00025 -0.00003 -0.00001 -0.00012 A1 0.00924 0.00094 0.00096 0.00111 -0.02238 A2 0.00982 -0.00089 -0.00355 -0.01653 0.00224 A3 0.08004 0.00211 -0.00719 0.00081 -0.00014 A4 0.00035 -0.02199 0.00136 -0.00060 -0.00218 A5 0.42788 -0.03433 0.02847 -0.00780 0.03603 A6 -0.00688 -0.00185 -0.00395 0.00110 0.00532 A7 -0.00684 -0.00024 0.00311 0.00278 -0.00055 A8 0.07251 0.00156 -0.01153 -0.01216 -0.00773 A9 -0.00225 0.00014 0.00388 -0.00064 -0.00023 A10 0.03090 0.00208 -0.00315 0.00551 -0.01214 A11 0.00025 0.00014 0.00106 -0.00013 0.00004 A12 -0.00131 0.00067 -0.00012 0.00031 0.00097 A13 0.00014 -0.00008 0.00006 0.00002 -0.00011 A14 0.00033 -0.00023 -0.00022 0.00004 -0.00011 D1 -0.00265 0.00048 0.01343 0.00406 -0.00240 D2 0.00335 -0.00012 -0.01420 -0.00422 0.00041 D3 0.01093 0.00171 -0.00218 -0.00050 -0.00818 D4 -0.00641 -0.00231 -0.00707 0.01086 0.01157 D5 -0.00281 -0.00041 -0.00012 0.00049 0.00079 D6 -0.00019 -0.00005 -0.00065 -0.00006 -0.00016 D7 0.04866 0.00193 0.01302 -0.01409 -0.01593 D8 -0.00145 -0.00003 0.00065 0.00013 -0.00010 D9 0.00013 0.00062 -0.00157 0.00064 -0.00517 D10 0.00056 0.00013 -0.00057 0.00025 -0.00057 D11 0.00055 0.00079 -0.00104 -0.00038 -0.00323 D12 -0.00043 -0.00016 0.00001 0.00037 -0.00064 D13 0.00072 0.00030 0.00010 0.00018 0.00020 B6 B7 B8 B9 B10 B6 0.84107 B7 0.01204 0.43760 B8 -0.00002 0.00035 0.21861 B9 -0.03138 0.00030 -0.10650 0.33844 B10 0.00063 0.00038 -0.00034 0.00878 0.39065 B11 0.00852 -0.00020 -0.00537 0.04111 0.00481 B12 -0.00009 -0.00005 0.00089 0.00031 -0.00029 B13 -0.00332 -0.00002 -0.00038 -0.00544 0.00140 B14 -0.00037 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00097 0.00008 0.00007 -0.00329 0.00065 A1 0.02882 -0.00212 0.00006 -0.00045 0.00005 A2 0.02683 0.00441 0.00039 -0.00954 -0.00024 A3 -0.09283 -0.00114 0.00188 -0.02952 0.00006 A4 0.04019 0.00522 0.00012 0.00527 -0.00021 A5 -0.14243 0.04858 0.00007 0.01834 0.00166 A6 0.01402 0.00472 -0.00039 0.00006 -0.00095 A7 0.00136 -0.00109 0.61341 -0.18261 0.02472 A8 -0.06971 0.00243 -0.59616 0.32440 -0.02996 A9 0.00067 0.00088 0.00339 0.03138 -0.00322 A10 -0.03244 -0.00023 0.00619 0.18831 -0.00884 A11 0.00010 0.00002 0.00061 -0.00112 0.00386 A12 0.00244 0.00058 -0.00266 0.04377 -0.00468 A13 -0.00043 0.00024 0.00000 0.00096 0.00068 A14 -0.00093 0.00029 0.00002 0.00402 0.00152 D1 0.00261 0.00035 0.00223 -0.02162 0.00048 D2 0.00004 -0.00064 -0.00163 0.02253 -0.00047 D3 -0.01269 -0.00095 0.00100 0.01046 0.00014 D4 0.02405 0.00182 0.00015 -0.03522 -0.00454 D5 0.00158 0.00282 -0.00043 -0.00025 0.00068 D6 0.00007 0.00039 -0.02211 0.01320 -0.02654 D7 -0.04942 -0.00074 0.02158 0.05176 0.02901 D8 0.00070 0.00003 0.00710 -0.02180 -0.00412 D9 0.01013 0.00021 -0.01213 -0.00690 -0.01442 D10 -0.00095 0.00007 0.00002 0.00028 0.00066 D11 0.00037 0.00057 -0.00040 0.05987 -0.00061 D12 0.00137 0.00006 0.00050 0.00192 -0.00151 D13 -0.00150 0.00039 0.00022 0.00967 -0.00174 B11 B12 B13 B14 B15 B11 0.31686 B12 0.00433 0.44283 B13 0.01810 0.00687 0.72052 B14 -0.00044 0.00121 0.00563 0.43878 B15 -0.00001 -0.00016 0.00540 0.00319 0.39241 A1 0.00010 0.00023 -0.00038 -0.00005 0.00002 A2 -0.00016 -0.00017 -0.00107 -0.00007 -0.00005 A3 -0.00253 -0.00042 -0.00160 -0.00018 -0.00032 A4 0.00051 0.00033 -0.00089 -0.00020 -0.00009 A5 -0.00954 -0.00117 0.00593 -0.00065 0.00042 A6 0.00015 -0.00003 -0.00074 -0.00017 0.00006 A7 0.05323 0.00303 0.00672 0.00318 -0.00115 A8 -0.03194 -0.00413 -0.00633 -0.00130 -0.01110 A9 -0.02718 -0.00220 0.00335 0.00031 -0.00148 A10 0.00974 -0.00043 -0.01138 0.00045 -0.00936 A11 0.03607 -0.00414 -0.04278 0.00172 -0.00511 A12 0.06258 -0.02451 0.00557 0.00814 -0.01523 A13 0.00554 -0.00222 0.04028 0.00104 -0.02245 A14 -0.00123 0.00526 0.04150 -0.02226 -0.00117 D1 -0.00177 -0.00053 -0.00064 -0.00018 -0.00047 D2 0.00167 0.00058 0.00105 0.00009 0.00012 D3 0.00117 0.00044 -0.00150 0.00037 0.00024 D4 0.00473 -0.00077 0.00140 -0.00032 0.00048 D5 -0.00051 -0.00007 0.00057 -0.00011 0.00056 D6 0.04734 -0.00209 0.01024 0.00191 0.00043 D7 -0.05488 0.00261 -0.00881 -0.00105 -0.00469 D8 0.03476 0.00378 -0.00164 -0.00080 0.00185 D9 -0.00141 -0.00519 0.01779 0.00281 -0.00674 D10 0.00629 -0.00351 -0.00356 0.00068 -0.00154 D11 0.02202 0.00250 0.01303 0.00073 -0.01371 D12 0.00074 -0.00023 -0.00007 0.00053 -0.00050 D13 0.00772 -0.00044 0.00066 -0.00008 -0.00708 A1 A2 A3 A4 A5 A1 0.27039 A2 0.00083 0.27296 A3 0.00604 0.03581 0.27866 A4 0.11905 0.00113 -0.00090 0.27768 A5 -0.17341 0.19453 -0.07582 0.14661 2.50905 A6 -0.00423 -0.02007 0.00680 0.01840 -0.27331 A7 -0.00054 -0.00013 -0.00766 -0.00019 -0.01202 A8 0.00079 0.02684 0.07420 0.01489 0.01908 A9 0.00021 -0.00750 0.00634 -0.00042 -0.01141 A10 0.00047 0.00769 -0.02285 0.01793 -0.07542 A11 0.00012 -0.00090 0.00019 0.00030 -0.00305 A12 0.00106 -0.00098 -0.00250 0.00004 -0.01066 A13 0.00048 -0.00003 -0.00059 -0.00007 -0.00162 A14 -0.00023 -0.00004 -0.00008 -0.00056 0.00056 D1 0.00465 -0.07848 -0.00388 0.00705 -0.01963 D2 0.00132 0.07702 0.00156 0.00081 0.00446 D3 -0.00467 -0.00218 -0.00269 -0.00660 -0.00308 D4 0.00000 0.09200 -0.02792 -0.00122 0.11865 D5 -0.00575 -0.00050 0.00087 0.00117 0.01330 D6 -0.00010 -0.00212 0.00205 -0.00012 0.00386 D7 -0.00186 -0.01960 0.09166 0.01768 -0.08343 D8 -0.00003 0.00260 -0.00006 -0.00018 -0.00045 D9 -0.00297 0.00439 -0.00470 0.00234 0.00263 D10 -0.00045 0.00009 -0.00090 -0.00026 -0.00063 D11 -0.00062 0.00016 -0.00078 0.00397 -0.01900 D12 -0.00002 0.00026 -0.00176 0.00088 0.00143 D13 -0.00010 -0.00055 -0.00160 -0.00026 0.00343 A6 A7 A8 A9 A10 A6 0.29820 A7 0.00212 3.50590 A8 -0.00241 -3.54756 4.44014 A9 -0.00136 -0.07290 0.05327 0.27000 A10 -0.00041 -0.09892 0.55238 0.04772 0.83807 A11 0.00018 -0.00893 0.00737 -0.01296 -0.00939 A12 -0.00148 0.04813 0.04944 0.00813 0.06555 A13 0.00002 0.00665 -0.00656 0.00031 0.00014 A14 -0.00027 -0.00344 0.01748 0.00018 0.01097 D1 0.00020 -0.00817 0.06511 0.00403 -0.01494 D2 0.00042 0.00674 -0.05688 -0.00426 0.01493 D3 0.00092 -0.00317 0.05218 0.00077 0.04923 D4 -0.01036 0.00000 -0.01603 -0.03337 -0.02541 D5 -0.00796 0.00034 -0.01026 0.00073 -0.00388 D6 -0.00182 -0.04010 0.04758 0.09055 -0.10618 D7 -0.00070 0.03947 0.17172 -0.06220 0.27848 D8 0.00054 -0.13664 0.14579 -0.01176 -0.06838 D9 0.00062 0.15803 -0.24718 0.07353 -0.08985 D10 0.00002 -0.00405 0.00770 -0.00505 0.00801 D11 -0.00030 -0.00954 0.20885 -0.00142 0.20185 D12 0.00032 -0.00516 0.00392 0.00251 0.01657 D13 0.00014 -0.00393 0.04526 0.00319 0.04579 A11 A12 A13 A14 D1 A11 0.29712 A12 0.15298 0.40729 A13 0.00387 0.02678 0.27288 A14 -0.01850 -0.01341 0.12014 0.27738 D1 -0.00146 -0.00058 -0.00023 0.00050 0.15251 D2 0.00127 0.00026 0.00033 -0.00002 -0.12408 D3 -0.00006 -0.00103 -0.00014 -0.00020 -0.01030 D4 0.00023 0.00184 0.00025 0.00020 -0.07583 D5 0.00012 -0.00114 0.00042 0.00023 0.01729 D6 -0.00697 0.03527 0.00654 0.00049 -0.00033 D7 0.00601 -0.02105 -0.00789 0.00117 0.07862 D8 0.01632 -0.00100 0.00039 0.00131 0.00147 D9 -0.02391 0.03113 0.00152 -0.00010 0.00069 D10 0.01457 0.01602 0.00027 0.00034 -0.00022 D11 -0.00929 0.06208 -0.00201 0.01325 0.00190 D12 0.00391 -0.00044 -0.00442 -0.00087 -0.00076 D13 0.00535 0.01742 0.00143 0.00463 -0.00111 D2 D3 D4 D5 D6 D2 0.12368 D3 0.00005 0.14247 D4 0.05658 -0.13547 0.41252 D5 -0.00027 0.04855 -0.06893 0.09561 D6 0.00025 -0.00018 0.00060 0.00074 0.51815 D7 -0.07798 0.05297 -0.28050 -0.00316 -0.52195 D8 -0.00138 -0.00045 -0.00099 -0.00003 0.15868 D9 -0.00039 0.01654 -0.01954 -0.00096 0.18059 D10 0.00028 -0.00075 0.00152 -0.00072 -0.00144 D11 -0.00147 0.02014 -0.02048 -0.00229 0.00229 D12 0.00117 -0.00021 0.00137 -0.00021 -0.00608 D13 0.00103 -0.00064 0.00124 0.00062 -0.00212 D7 D8 D9 D10 D11 D7 0.92700 D8 -0.15647 0.24068 D9 -0.15346 -0.12457 0.28691 D10 0.00350 0.00204 -0.00190 0.10278 D11 0.09268 0.00547 0.02124 -0.09624 0.24826 D12 0.00491 -0.00212 -0.00092 -0.03201 0.03215 D13 0.01744 -0.00101 0.01345 -0.04210 0.08658 D12 D13 D12 0.09034 D13 -0.01497 0.10238 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 115.52729 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68510 0.00143 -0.00261 0.00127 -0.00134 4.68377 B2 1.97855 0.00780 0.05160 -0.00104 0.05056 2.02911 B3 2.03808 0.00110 0.00946 -0.00015 0.00931 2.04740 B4 2.05087 -0.00036 -0.00289 0.00011 -0.00278 2.04810 B5 2.03233 -0.00137 -0.00842 0.00024 -0.00818 2.02415 B6 2.49463 -0.00264 -0.00528 -0.00002 -0.00530 2.48933 B7 1.99519 0.00537 0.03813 -0.00073 0.03740 2.03259 B8 4.14234 -0.00047 -0.00930 -0.00134 -0.01064 4.13170 B9 2.99441 0.00318 -0.00383 -0.00188 -0.00571 2.98870 B10 2.03197 0.00173 0.01561 -0.00026 0.01534 2.04732 B11 2.84284 0.00078 -0.00121 0.00046 -0.00074 2.84209 B12 1.99137 0.00582 0.04198 -0.00081 0.04116 2.03254 B13 2.49366 -0.00062 -0.00431 -0.00004 -0.00435 2.48931 B14 1.99613 0.00482 0.03384 -0.00067 0.03318 2.02931 B15 2.03253 -0.00127 -0.00861 0.00024 -0.00837 2.02416 A1 2.65651 -0.00042 0.00001 -0.00001 0.00000 2.65651 A2 1.56666 -0.00079 -0.00108 -0.00096 -0.00204 1.56462 A3 2.36868 -0.00040 -0.00007 -0.00191 -0.00199 2.36669 A4 1.59596 0.00044 0.00220 -0.00006 0.00213 1.59810 A5 0.53632 -0.00309 -0.00070 -0.00034 -0.00103 0.53529 A6 2.09152 0.00015 0.00093 -0.00001 0.00092 2.09244 A7 2.39454 0.00068 -0.00078 0.00112 0.00034 2.39488 A8 1.90464 0.01199 0.00105 0.00087 0.00192 1.90656 A9 1.89336 -0.00040 -0.00074 0.00037 -0.00037 1.89299 A10 1.90486 0.01157 0.00081 0.00087 0.00169 1.90655 A11 2.03991 -0.00049 -0.00253 -0.00014 -0.00268 2.03724 A12 2.13937 0.00357 0.00302 0.00067 0.00369 2.14306 A13 2.13073 -0.00027 0.00034 -0.00017 0.00018 2.13091 A14 2.12766 0.00019 0.00074 -0.00004 0.00070 2.12836 D1 2.78469 -0.00126 -0.00404 -0.00402 -0.00806 2.77663 D2 0.75478 0.00063 -0.00092 -0.00165 -0.00257 0.75221 D3 -0.49356 0.00101 -0.00358 -0.00125 -0.00484 -0.49840 D4 2.51163 0.00174 -0.00066 0.00286 0.00220 2.51383 D5 2.97618 0.00043 0.00187 0.00408 0.00595 2.98213 D6 1.38686 0.00349 -0.00330 0.00529 0.00200 1.38886 D7 1.40249 0.00543 -0.00119 0.00406 0.00287 1.40537 D8 1.11566 -0.00151 0.00293 -0.00182 0.00111 1.11677 D9 -0.99797 -0.00601 0.00611 -0.00211 0.00401 -0.99396 D10 -1.57806 0.00055 -0.00349 0.00011 -0.00338 -1.58144 D11 1.40287 0.00701 -0.00155 0.00407 0.00253 1.40539 D12 -2.99308 -0.00148 -0.00136 -0.00372 -0.00509 -2.99817 D13 0.16049 -0.00033 -0.00306 -0.00488 -0.00794 0.15255 Item Value Threshold Pt 40 Converged? Maximum Force 0.011985 0.000450 NO RMS Force 0.003827 0.000300 NO Maximum Displacement 0.050565 0.001800 NO RMS Displacement 0.013563 0.001200 NO Predicted change in energy=-1.644093D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.478542( 1) 3 3 H 2 1.073760( 2) 1 152.207( 16) 4 4 H 1 1.083436( 3) 2 89.646( 17) 3 159.089( 30) 0 5 5 H 1 1.083806( 4) 2 135.601( 18) 3 43.098( 31) 0 6 6 H 2 1.071135( 5) 1 91.564( 19) 4 -28.556( 32) 0 7 7 C 2 1.317298( 6) 1 30.670( 20) 4 144.032( 33) 0 8 8 H 7 1.075599( 7) 2 119.888( 21) 1 170.864( 34) 0 9 9 H 1 2.186402( 8) 7 137.216( 22) 2 79.576( 35) 0 10 10 C 1 1.581553( 9) 7 109.238( 23) 2 80.522( 36) 0 11 11 H 10 1.083393( 10) 1 108.460( 24) 7 63.986( 37) 0 12 12 C 10 1.503972( 11) 1 109.238( 25) 7 -56.950( 38) 0 13 13 H 12 1.075572( 12) 10 116.725( 26) 1 -90.610( 39) 0 14 14 C 12 1.317288( 13) 10 122.789( 27) 1 80.523( 40) 0 15 15 H 14 1.073865( 14) 12 122.092( 28) 10 -171.782( 41) 0 16 16 H 14 1.071139( 15) 12 121.946( 29) 10 8.740( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.478542 3 1 0 0.500671 0.000000 3.428431 4 1 0 -1.012059 -0.386686 0.006691 5 1 0 0.553683 -0.518098 -0.774368 6 1 0 -1.061217 0.142456 2.507783 7 6 0 0.648870 -0.174557 1.345506 8 1 0 1.716084 -0.308318 1.354144 9 1 0 -0.545033 1.659109 -1.315541 10 6 0 -0.054644 1.539917 -0.356340 11 1 0 0.960506 1.906832 -0.448983 12 6 0 -0.792375 2.273924 0.729441 13 1 0 -1.855329 2.380970 0.604846 14 6 0 -0.226395 2.621814 1.866933 15 1 0 -0.791568 3.028541 2.684453 16 1 0 0.827848 2.523344 2.028838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.478542 0.000000 3 H 3.464796 1.073760 0.000000 4 H 1.083436 2.698859 3.761141 0.000000 5 H 1.083806 3.340122 4.234944 1.754670 0.000000 6 H 2.726802 1.071135 1.818621 2.556926 3.717089 7 C 1.503958 1.317298 2.095473 2.143854 2.149639 8 H 2.207649 2.074675 2.423830 3.043770 2.434286 9 H 2.186402 4.176694 5.133363 2.480260 2.498054 10 C 1.581553 3.226591 4.123616 2.181796 2.186375 11 H 2.181781 3.623395 4.345319 3.059228 2.480255 12 C 2.516083 2.976230 3.758623 2.765768 3.445097 13 H 3.078491 3.552746 4.380912 2.954457 4.013747 14 C 3.226547 2.701709 3.137007 3.623374 4.176606 15 H 4.123703 3.137043 3.375714 4.345434 5.133399 16 H 3.341973 2.693479 2.903992 3.992820 4.145298 6 7 8 9 10 6 H 0.000000 7 C 2.091837 0.000000 8 H 3.040967 1.075599 0.000000 9 H 4.145418 3.445129 4.013806 0.000000 10 C 3.342048 2.516075 3.078507 1.083861 0.000000 11 H 3.992850 2.765772 2.954498 1.754690 1.083393 12 C 2.788895 2.907195 3.653846 2.149680 1.503972 13 H 3.043473 3.653808 4.533069 2.434306 2.207649 14 C 2.693480 2.976184 3.552724 3.340130 2.478495 15 H 2.904033 3.758654 4.380943 4.235100 3.464892 16 H 3.076781 2.788843 3.043432 3.717066 2.726719 11 12 13 14 15 11 H 0.000000 12 C 2.143835 0.000000 13 H 3.043730 1.075572 0.000000 14 C 2.698778 1.317288 2.074680 0.000000 15 H 3.761172 2.095595 2.423984 1.073865 0.000000 16 H 2.556811 2.091833 3.040965 1.071139 1.818671 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.207 C2-C1-H4= 89.6462 C2-C1-H5=135.6014 H4-C1-H5=108.1202 C1-C2-H6= 91.5643 H3-C2-H6=115.9644 C1-C2-C7= 30.6698 H3-C2-C7=122.0878 H6-C2-C7=121.946 C2-C7-H8=119.8882 C2-C1-H9=126.9912 H4-C1-H9= 92.3892 H5-C1-H9= 93.4511 C2-C1-C10=103.0211 H4-C1-C10=108.4591 H5-C1-C10=108.7912 H9-C1-C10= 27.9894 C1-C10-H11=108.4604 C1-C10-C12=109.2375 H11-C10-C12=110.8591 C10-C12-H13=116.7251 C10-C12-C14=122.7885 H13-C12-C14=119.8916 C12-C14-H15=122.0919 C12-C14-H16=121.9461 H15-C14-H16=115.9601 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761677 1.220049 0.212306 2 6 0 -1.317637 -1.193813 0.298030 3 1 0 -1.681628 -2.101095 -0.146167 4 1 0 -0.816454 1.264191 1.293455 5 1 0 -1.235015 2.110048 -0.185801 6 1 0 -0.872284 -1.291991 1.267232 7 6 0 -1.420848 -0.028124 -0.306776 8 1 0 -1.868446 0.031428 -1.283005 9 1 0 1.235244 2.109970 0.185808 10 6 0 0.761805 1.219970 -0.212325 11 1 0 0.816608 1.264080 -1.293432 12 6 0 1.420859 -0.028261 0.306808 13 1 0 1.868426 0.031257 1.283023 14 6 0 1.317499 -1.193906 -0.298036 15 1 0 1.681411 -2.101376 0.146096 16 1 0 0.872135 -1.291994 -1.267247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5983976 3.6557570 2.3272432 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2213501659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.674977300 A.U. after 10 cycles Convg = 0.8425D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.72D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000955444 0.001615286 0.001052433 2 6 0.002880409 -0.014318894 0.002433398 3 1 0.000473352 -0.002187501 0.000364295 4 1 -0.000160187 0.000185239 0.000235303 5 1 -0.000269820 0.000029759 0.000037804 6 1 0.000329600 -0.000841425 0.000437112 7 6 0.000799963 -0.002814374 0.000126813 8 1 0.000236059 -0.000511130 -0.000229325 9 1 0.000285281 -0.000009472 0.000098216 10 6 0.000800642 -0.000983451 0.001685452 11 1 0.000167518 -0.000051874 0.000299696 12 6 -0.000738817 0.002564102 -0.001178130 13 1 -0.000228738 0.000359719 -0.000445610 14 6 -0.002842674 0.013934789 -0.004192695 15 1 -0.000429003 0.002087075 -0.000724114 16 1 -0.000348141 0.000942153 -0.000000648 ------------------------------------------------------------------- Cartesian Forces: Max 0.014318894 RMS 0.003157746 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.010403( 1) 3 H 2 0.000543( 2) 1 -0.000505( 16) 4 H 1 0.000085( 3) 2 -0.000481( 17) 3 -0.002302( 30) 0 5 H 1 -0.000179( 4) 2 0.000264( 18) 3 0.000233( 31) 0 6 H 2 -0.000427( 5) 1 0.000909( 19) 4 0.001599( 32) 0 7 C 2 -0.012642( 6) 1 -0.018547( 20) 4 0.001175( 33) 0 8 H 7 0.000296( 7) 2 0.000548( 21) 1 0.000806( 34) 0 9 H 1 -0.000137( 8) 7 -0.000676( 22) 2 0.000598( 35) 0 10 C 1 0.019508( 9) 7 0.085568( 23) 2 0.031947( 36) 0 11 H 10 0.000114( 10) 1 -0.000345( 24) 7 -0.000547( 37) 0 12 C 10 0.007234( 11) 1 0.084776( 25) 7 -0.019222( 38) 0 13 H 12 0.000313( 12) 10 -0.000398( 26) 1 -0.000896( 39) 0 14 C 12 -0.001321( 13) 10 0.023807( 27) 1 0.034240( 40) 0 15 H 14 0.000465( 14) 12 -0.001211( 28) 10 -0.003644( 41) 0 16 H 14 -0.000429( 15) 12 0.000777( 29) 10 0.001413( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.085568462 RMS 0.021110331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 40 Step number 13 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28583 B2 0.00100 0.39594 B3 0.00150 -0.00009 0.37215 B4 0.00688 0.00027 0.00405 0.37171 B5 -0.00188 0.00328 0.00066 -0.00015 0.40288 B6 -0.18102 0.00364 0.00428 -0.00717 0.00878 B7 0.00010 0.00126 -0.00028 0.00118 -0.00014 B8 0.00080 0.00010 0.00042 0.00060 0.00010 B9 0.03011 0.00051 0.00567 0.00490 -0.00321 B10 -0.00005 0.00004 -0.00091 0.00082 -0.00003 B11 -0.00581 0.00007 0.00014 -0.00066 0.00077 B12 -0.00008 -0.00005 0.00040 0.00008 0.00007 B13 0.00377 -0.00019 0.00037 -0.00009 0.00162 B14 0.00012 0.00013 0.00004 0.00003 0.00023 B15 0.00080 0.00023 -0.00003 -0.00002 -0.00010 A1 0.00904 0.00072 0.00097 0.00109 -0.02132 A2 0.00985 -0.00092 -0.00359 -0.01632 0.00222 A3 0.07995 0.00217 -0.00710 0.00071 -0.00016 A4 0.00031 -0.02268 0.00136 -0.00060 -0.00097 A5 0.42713 -0.03497 0.02880 -0.00796 0.03610 A6 -0.00660 -0.00182 -0.00398 0.00118 0.00529 A7 -0.00687 -0.00026 0.00309 0.00273 -0.00053 A8 0.07273 0.00150 -0.01161 -0.01213 -0.00776 A9 -0.00217 0.00014 0.00393 -0.00066 -0.00024 A10 0.03065 0.00195 -0.00319 0.00557 -0.01208 A11 0.00024 0.00014 0.00108 -0.00012 0.00005 A12 -0.00105 0.00060 -0.00009 0.00033 0.00091 A13 0.00014 -0.00008 0.00006 0.00002 -0.00011 A14 0.00032 -0.00024 -0.00023 0.00004 -0.00010 D1 -0.00292 0.00044 0.01361 0.00399 -0.00227 D2 0.00369 -0.00011 -0.01438 -0.00416 0.00040 D3 0.01063 0.00172 -0.00220 -0.00051 -0.00795 D4 -0.00601 -0.00227 -0.00731 0.01086 0.01119 D5 -0.00295 -0.00042 -0.00013 0.00052 0.00080 D6 -0.00015 -0.00006 -0.00066 -0.00007 -0.00015 D7 0.04784 0.00189 0.01321 -0.01409 -0.01562 D8 -0.00147 -0.00003 0.00064 0.00015 -0.00010 D9 -0.00005 0.00070 -0.00158 0.00063 -0.00499 D10 0.00052 0.00014 -0.00056 0.00024 -0.00053 D11 0.00077 0.00076 -0.00103 -0.00037 -0.00316 D12 -0.00042 -0.00016 0.00001 0.00037 -0.00061 D13 0.00068 0.00031 0.00011 0.00018 0.00022 B6 B7 B8 B9 B10 B6 0.85291 B7 0.01250 0.38927 B8 -0.00005 0.00036 0.22460 B9 -0.03105 0.00030 -0.10896 0.34075 B10 0.00061 0.00040 -0.00040 0.00902 0.37224 B11 0.00810 -0.00020 -0.00555 0.04102 0.00500 B12 -0.00012 -0.00006 0.00089 0.00033 -0.00028 B13 -0.00297 -0.00004 -0.00039 -0.00539 0.00141 B14 -0.00034 -0.00005 -0.00034 0.00128 -0.00009 B15 0.00099 0.00007 0.00007 -0.00326 0.00066 A1 0.02862 -0.00215 0.00007 -0.00043 0.00006 A2 0.02695 0.00451 0.00042 -0.00972 -0.00027 A3 -0.09281 -0.00110 0.00192 -0.02980 0.00005 A4 0.04041 0.00533 0.00012 0.00512 -0.00022 A5 -0.14363 0.05020 0.00012 0.01832 0.00162 A6 0.01379 0.00454 -0.00039 0.00012 -0.00097 A7 0.00143 -0.00112 0.63598 -0.19829 0.02490 A8 -0.07003 0.00249 -0.61862 0.33679 -0.03025 A9 0.00052 0.00091 0.00357 0.03106 -0.00314 A10 -0.03244 -0.00019 0.00656 0.18477 -0.00890 A11 0.00009 0.00002 0.00054 -0.00112 0.00391 A12 0.00202 0.00060 -0.00267 0.04294 -0.00468 A13 -0.00041 0.00024 -0.00002 0.00096 0.00070 A14 -0.00089 0.00029 0.00003 0.00394 0.00153 D1 0.00281 0.00035 0.00224 -0.02167 0.00049 D2 -0.00030 -0.00064 -0.00163 0.02257 -0.00048 D3 -0.01203 -0.00093 0.00099 0.00995 0.00014 D4 0.02341 0.00183 0.00016 -0.03444 -0.00461 D5 0.00160 0.00279 -0.00042 -0.00024 0.00068 D6 0.00002 0.00042 -0.02349 0.01411 -0.02700 D7 -0.04887 -0.00077 0.02296 0.04868 0.02954 D8 0.00073 0.00003 0.00744 -0.02205 -0.00423 D9 0.01031 0.00017 -0.01255 -0.00627 -0.01456 D10 -0.00089 0.00008 -0.00005 0.00033 0.00066 D11 0.00010 0.00056 -0.00041 0.05799 -0.00065 D12 0.00127 0.00006 0.00051 0.00191 -0.00151 D13 -0.00132 0.00038 0.00022 0.00918 -0.00177 B11 B12 B13 B14 B15 B11 0.31744 B12 0.00463 0.38933 B13 0.01774 0.00740 0.72932 B14 -0.00047 0.00126 0.00605 0.39569 B15 -0.00003 -0.00014 0.00528 0.00328 0.40287 A1 0.00010 0.00023 -0.00033 -0.00005 0.00000 A2 -0.00017 -0.00018 -0.00105 -0.00007 -0.00005 A3 -0.00257 -0.00042 -0.00159 -0.00019 -0.00031 A4 0.00048 0.00033 -0.00085 -0.00022 -0.00008 A5 -0.00923 -0.00123 0.00591 -0.00060 0.00043 A6 0.00016 -0.00003 -0.00073 -0.00016 0.00004 A7 0.05346 0.00311 0.00664 0.00323 -0.00118 A8 -0.03213 -0.00420 -0.00669 -0.00146 -0.01101 A9 -0.02704 -0.00228 0.00327 0.00032 -0.00146 A10 0.01003 -0.00048 -0.01166 0.00039 -0.00936 A11 0.03541 -0.00401 -0.04247 0.00172 -0.00510 A12 0.06259 -0.02503 0.00551 0.00815 -0.01521 A13 0.00547 -0.00222 0.04013 0.00082 -0.02168 A14 -0.00121 0.00539 0.04164 -0.02275 -0.00035 D1 -0.00180 -0.00055 -0.00066 -0.00019 -0.00045 D2 0.00169 0.00061 0.00103 0.00010 0.00011 D3 0.00113 0.00042 -0.00132 0.00038 0.00027 D4 0.00476 -0.00076 0.00129 -0.00032 0.00044 D5 -0.00049 -0.00008 0.00054 -0.00012 0.00052 D6 0.04787 -0.00203 0.01012 0.00194 0.00041 D7 -0.05514 0.00255 -0.00885 -0.00111 -0.00456 D8 0.03473 0.00388 -0.00159 -0.00082 0.00183 D9 -0.00121 -0.00530 0.01764 0.00292 -0.00654 D10 0.00629 -0.00345 -0.00335 0.00067 -0.00152 D11 0.02161 0.00244 0.01254 0.00071 -0.01342 D12 0.00091 -0.00024 0.00001 0.00049 -0.00053 D13 0.00756 -0.00043 0.00081 -0.00004 -0.00679 A1 A2 A3 A4 A5 A1 0.26908 A2 0.00083 0.27353 A3 0.00593 0.03501 0.27893 A4 0.11809 0.00116 -0.00089 0.27654 A5 -0.17269 0.19459 -0.07531 0.14658 2.49655 A6 -0.00355 -0.02000 0.00658 0.01815 -0.27287 A7 -0.00057 -0.00010 -0.00771 -0.00019 -0.01197 A8 0.00081 0.02699 0.07502 0.01455 0.02074 A9 0.00020 -0.00762 0.00635 -0.00043 -0.01150 A10 0.00039 0.00757 -0.02302 0.01736 -0.07323 A11 0.00012 -0.00091 0.00018 0.00031 -0.00301 A12 0.00105 -0.00099 -0.00249 0.00003 -0.01023 A13 0.00045 -0.00004 -0.00060 -0.00008 -0.00162 A14 -0.00023 -0.00003 -0.00009 -0.00056 0.00054 D1 0.00439 -0.07846 -0.00365 0.00677 -0.01896 D2 0.00131 0.07701 0.00130 0.00081 0.00457 D3 -0.00468 -0.00214 -0.00269 -0.00629 -0.00241 D4 0.00026 0.09218 -0.02771 -0.00121 0.11706 D5 -0.00556 -0.00061 0.00082 0.00107 0.01180 D6 -0.00009 -0.00213 0.00203 -0.00013 0.00381 D7 -0.00191 -0.02018 0.09226 0.01711 -0.08198 D8 -0.00003 0.00266 -0.00003 -0.00018 -0.00048 D9 -0.00290 0.00441 -0.00470 0.00222 0.00282 D10 -0.00044 0.00008 -0.00091 -0.00026 -0.00051 D11 -0.00061 0.00013 -0.00076 0.00380 -0.01816 D12 -0.00002 0.00025 -0.00178 0.00085 0.00129 D13 -0.00010 -0.00055 -0.00160 -0.00025 0.00341 A6 A7 A8 A9 A10 A6 0.29760 A7 0.00212 3.58447 A8 -0.00238 -3.62632 4.50944 A9 -0.00134 -0.07219 0.05278 0.27028 A10 -0.00035 -0.09992 0.54380 0.04772 0.82903 A11 0.00018 -0.00917 0.00761 -0.01298 -0.00931 A12 -0.00143 0.04794 0.04763 0.00794 0.06432 A13 0.00001 0.00657 -0.00654 0.00030 0.00010 A14 -0.00027 -0.00347 0.01732 0.00016 0.01098 D1 0.00026 -0.00816 0.06518 0.00397 -0.01490 D2 0.00038 0.00670 -0.05673 -0.00419 0.01494 D3 0.00094 -0.00315 0.05019 0.00077 0.04686 D4 -0.01042 0.00006 -0.01452 -0.03330 -0.02314 D5 -0.00740 0.00038 -0.01006 0.00071 -0.00368 D6 -0.00184 -0.04388 0.05172 0.09097 -0.10678 D7 -0.00070 0.04322 0.16131 -0.06260 0.27268 D8 0.00055 -0.13510 0.14433 -0.01191 -0.06851 D9 0.00054 0.15850 -0.24705 0.07367 -0.08987 D10 0.00002 -0.00401 0.00747 -0.00500 0.00775 D11 -0.00030 -0.00933 0.20232 -0.00120 0.19570 D12 0.00031 -0.00522 0.00409 0.00249 0.01693 D13 0.00012 -0.00394 0.04309 0.00316 0.04399 A11 A12 A13 A14 D1 A11 0.29646 A12 0.15272 0.40608 A13 0.00329 0.02578 0.27198 A14 -0.01829 -0.01314 0.11945 0.27672 D1 -0.00146 -0.00057 -0.00024 0.00049 0.15300 D2 0.00128 0.00028 0.00034 -0.00002 -0.12469 D3 -0.00004 -0.00106 -0.00015 -0.00019 -0.01002 D4 0.00024 0.00179 0.00027 0.00022 -0.07604 D5 0.00012 -0.00105 0.00040 0.00024 0.01723 D6 -0.00669 0.03504 0.00646 0.00049 -0.00034 D7 0.00573 -0.02118 -0.00780 0.00114 0.07847 D8 0.01621 -0.00065 0.00039 0.00132 0.00148 D9 -0.02355 0.03018 0.00148 -0.00014 0.00073 D10 0.01431 0.01550 0.00022 0.00035 -0.00021 D11 -0.00885 0.06029 -0.00200 0.01308 0.00186 D12 0.00378 -0.00011 -0.00418 -0.00070 -0.00077 D13 0.00514 0.01671 0.00110 0.00444 -0.00111 D2 D3 D4 D5 D6 D2 0.12428 D3 0.00004 0.14129 D4 0.05664 -0.13454 0.41141 D5 -0.00021 0.04864 -0.06893 0.09531 D6 0.00026 -0.00018 0.00059 0.00075 0.50616 D7 -0.07781 0.05061 -0.27823 -0.00306 -0.50992 D8 -0.00140 -0.00045 -0.00101 -0.00003 0.15886 D9 -0.00051 0.01596 -0.01898 -0.00106 0.18042 D10 0.00027 -0.00072 0.00147 -0.00069 -0.00139 D11 -0.00144 0.01915 -0.01954 -0.00222 0.00239 D12 0.00117 -0.00025 0.00139 -0.00020 -0.00608 D13 0.00102 -0.00057 0.00116 0.00060 -0.00211 D7 D8 D9 D10 D11 D7 0.90902 D8 -0.15662 0.24099 D9 -0.15450 -0.12504 0.28662 D10 0.00339 0.00207 -0.00176 0.10246 D11 0.08879 0.00532 0.01988 -0.09616 0.24195 D12 0.00491 -0.00207 -0.00114 -0.03207 0.03225 D13 0.01660 -0.00097 0.01287 -0.04227 0.08460 D12 D13 D12 0.08989 D13 -0.01477 0.10136 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 103.48756 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68377 -0.00001 -0.00130 0.00083 -0.00047 4.68330 B2 2.02911 0.00020 0.00141 -0.00285 -0.00143 2.02768 B3 2.04740 0.00004 0.00021 -0.00046 -0.00026 2.04714 B4 2.04810 -0.00001 -0.00013 0.00018 0.00005 2.04814 B5 2.02415 -0.00003 -0.00029 0.00047 0.00018 2.02433 B6 2.48933 -0.00004 -0.00001 0.00021 0.00019 2.48953 B7 2.03259 0.00016 0.00100 -0.00204 -0.00104 2.03155 B8 4.13170 -0.00003 0.00130 -0.00040 0.00091 4.13261 B9 2.98870 -0.00003 0.00188 -0.00093 0.00096 2.98966 B10 2.04732 0.00007 0.00037 -0.00078 -0.00042 2.04690 B11 2.84209 -0.00001 -0.00047 0.00030 -0.00017 2.84192 B12 2.03254 0.00018 0.00111 -0.00226 -0.00115 2.03139 B13 2.48931 -0.00003 0.00002 0.00015 0.00017 2.48948 B14 2.02931 0.00013 0.00090 -0.00181 -0.00091 2.02840 B15 2.02416 -0.00003 -0.00029 0.00047 0.00018 2.02434 A1 2.65651 0.00001 0.00001 0.00000 0.00000 2.65652 A2 1.56462 0.00000 0.00095 -0.00047 0.00048 1.56510 A3 2.36669 0.00000 0.00192 -0.00106 0.00086 2.36755 A4 1.59810 0.00000 0.00008 -0.00013 -0.00005 1.59805 A5 0.53529 -0.00002 0.00034 -0.00017 0.00017 0.53546 A6 2.09244 0.00000 0.00002 -0.00006 -0.00003 2.09241 A7 2.39488 -0.00002 -0.00113 0.00065 -0.00048 2.39440 A8 1.90656 0.00002 -0.00087 0.00044 -0.00042 1.90613 A9 1.89299 -0.00001 -0.00037 0.00022 -0.00015 1.89284 A10 1.90655 0.00000 -0.00087 0.00045 -0.00042 1.90613 A11 2.03724 -0.00002 0.00013 0.00001 0.00014 2.03738 A12 2.14306 0.00003 -0.00067 0.00027 -0.00040 2.14267 A13 2.13091 0.00001 0.00017 -0.00010 0.00006 2.13097 A14 2.12836 -0.00001 0.00005 -0.00006 -0.00001 2.12835 D1 2.77663 -0.00001 0.00403 -0.00211 0.00192 2.77855 D2 0.75221 -0.00001 0.00168 -0.00095 0.00073 0.75294 D3 -0.49840 -0.00001 0.00125 -0.00057 0.00068 -0.49772 D4 2.51383 0.00000 -0.00287 0.00160 -0.00127 2.51256 D5 2.98213 0.00000 -0.00409 0.00220 -0.00189 2.98024 D6 1.38886 -0.00002 -0.00531 0.00302 -0.00229 1.38657 D7 1.40537 -0.00002 -0.00407 0.00228 -0.00180 1.40357 D8 1.11677 0.00002 0.00182 -0.00108 0.00074 1.11752 D9 -0.99396 0.00008 0.00212 -0.00135 0.00077 -0.99319 D10 -1.58144 -0.00002 -0.00010 0.00015 0.00005 -1.58140 D11 1.40539 -0.00002 -0.00408 0.00229 -0.00179 1.40360 D12 -2.99817 -0.00001 0.00374 -0.00203 0.00171 -2.99646 D13 0.15255 0.00000 0.00488 -0.00259 0.00229 0.15484 Item Value Threshold Pt 40 Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.002290 0.001800 NO RMS Displacement 0.000979 0.001200 YES Predicted change in energy=-2.470874D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.478294( 1) 3 3 H 2 1.073001( 2) 1 152.207( 16) 4 4 H 1 1.083301( 3) 2 89.673( 17) 3 159.199( 30) 0 5 5 H 1 1.083830( 4) 2 135.651( 18) 3 43.140( 31) 0 6 6 H 2 1.071229( 5) 1 91.561( 19) 4 -28.517( 32) 0 7 7 C 2 1.317400( 6) 1 30.680( 20) 4 143.959( 33) 0 8 8 H 7 1.075050( 7) 2 119.886( 21) 1 170.755( 34) 0 9 9 H 1 2.186881( 8) 7 137.189( 22) 2 79.444( 35) 0 10 10 C 1 1.582059( 9) 7 109.213( 23) 2 80.419( 36) 0 11 11 H 10 1.083173( 10) 1 108.452( 24) 7 64.029( 37) 0 12 12 C 10 1.503881( 11) 1 109.213( 25) 7 -56.906( 38) 0 13 13 H 12 1.074964( 12) 10 116.733( 26) 1 -90.607( 39) 0 14 14 C 12 1.317377( 13) 10 122.766( 27) 1 80.421( 40) 0 15 15 H 14 1.073384( 14) 12 122.095( 28) 10 -171.685( 41) 0 16 16 H 14 1.071234( 15) 12 121.945( 29) 10 8.872( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.478294 3 1 0 0.500313 0.000000 3.427513 4 1 0 -1.012675 -0.384698 0.006175 5 1 0 0.552831 -0.518060 -0.775036 6 1 0 -1.061134 0.143783 2.507481 7 6 0 0.648547 -0.176689 1.345284 8 1 0 1.715007 -0.312037 1.353989 9 1 0 -0.542793 1.662139 -1.313438 10 6 0 -0.051927 1.540935 -0.354590 11 1 0 0.963717 1.905774 -0.447446 12 6 0 -0.787501 2.274493 0.732831 13 1 0 -1.849778 2.383552 0.609450 14 6 0 -0.220103 2.617719 1.871136 15 1 0 -0.783706 3.022561 2.690042 16 1 0 0.834252 2.517393 2.031801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.478294 0.000000 3 H 3.463836 1.073001 0.000000 4 H 1.083301 2.699051 3.760676 0.000000 5 H 1.083830 3.340383 4.234686 1.754674 0.000000 6 H 2.726562 1.071229 1.818035 2.556985 3.717235 7 C 1.503868 1.317400 2.094963 2.143860 2.149756 8 H 2.207239 2.074289 2.423293 3.043375 2.434306 9 H 2.186881 4.175471 5.131023 2.480264 2.498706 10 C 1.582059 3.225276 4.121135 2.182029 2.186771 11 H 2.181957 3.622248 4.343043 3.059111 2.480144 12 C 2.516052 2.973234 3.754078 2.765869 3.445069 13 H 3.078056 3.549024 4.375583 2.954301 4.013562 14 C 3.225220 2.696208 3.129498 3.622258 4.175255 15 H 4.121456 3.129682 3.365775 4.343385 5.131188 16 H 3.340877 2.689350 2.897723 3.992047 4.143852 6 7 8 9 10 6 H 0.000000 7 C 2.091988 0.000000 8 H 3.040604 1.075050 0.000000 9 H 4.144093 3.445197 4.013751 0.000000 10 C 3.340955 2.516042 3.078117 1.083988 0.000000 11 H 3.992021 2.765839 2.954369 1.754672 1.083173 12 C 2.786429 2.906136 3.652194 2.149902 1.503881 13 H 3.039908 3.652110 4.530809 2.434368 2.207180 14 C 2.689354 2.973178 3.549022 3.340475 2.478225 15 H 2.897871 3.754321 4.375860 4.235168 3.464174 16 H 3.074538 2.786373 3.039874 3.717303 2.726471 11 12 13 14 15 11 H 0.000000 12 C 2.143775 0.000000 13 H 3.043198 1.074964 0.000000 14 C 2.698910 1.317377 2.074252 0.000000 15 H 3.760922 2.095304 2.423573 1.073384 0.000000 16 H 2.556854 2.091987 3.040561 1.071234 1.818313 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2073 C2-C1-H4= 89.6734 C2-C1-H5=135.6506 H4-C1-H5=108.1286 C1-C2-H6= 91.5613 H3-C2-H6=115.9621 C1-C2-C7= 30.6795 H3-C2-C7=122.0918 H6-C2-C7=121.9439 C2-C7-H8=119.8863 C2-C1-H9=126.9128 H4-C1-H9= 92.3674 H5-C1-H9= 93.4637 C2-C1-C10=102.9518 H4-C1-C10=108.4502 H5-C1-C10=108.7859 H9-C1-C10= 27.9871 C1-C10-H11=108.4518 C1-C10-C12=109.2134 H11-C10-C12=110.8741 C10-C12-H13=116.7333 C10-C12-C14=122.7659 H13-C12-C14=119.8917 C12-C14-H15=122.0955 C12-C14-H16=121.9454 H15-C14-H16=115.957 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761931 1.220298 0.212410 2 6 0 -1.314795 -1.194023 0.298056 3 1 0 -1.676564 -2.101309 -0.146114 4 1 0 -0.816488 1.264801 1.293420 5 1 0 -1.235316 2.110136 -0.186064 6 1 0 -0.869769 -1.291499 1.267583 7 6 0 -1.420388 -0.028255 -0.306408 8 1 0 -1.867640 0.030610 -1.282232 9 1 0 1.235525 2.110199 0.186058 10 6 0 0.762019 1.220237 -0.212427 11 1 0 0.816604 1.264711 -1.293309 12 6 0 1.420395 -0.028354 0.306438 13 1 0 1.867591 0.030505 1.282194 14 6 0 1.314684 -1.194058 -0.298079 15 1 0 1.676500 -2.101759 0.146131 16 1 0 0.869647 -1.291464 -1.267613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5974161 3.6625199 2.3295913 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2813130590 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.674753555 A.U. after 8 cycles Convg = 0.8397D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.44D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000855902 0.001696541 0.001019693 2 6 0.002552803 -0.014514490 0.001906626 3 1 0.000734621 -0.002222566 0.000873085 4 1 -0.000237437 0.000152508 0.000237541 5 1 -0.000284617 0.000044854 0.000052145 6 1 0.000413144 -0.000854749 0.000430062 7 6 0.000362302 -0.002729192 0.000179784 8 1 0.000633434 -0.000569330 -0.000233785 9 1 0.000323311 -0.000025751 0.000184654 10 6 0.000629472 -0.001086595 0.001625679 11 1 0.000302895 -0.000002713 0.000289346 12 6 -0.000282092 0.002513488 -0.001070425 13 1 -0.000666642 0.000410797 -0.000502439 14 6 -0.002576565 0.013977025 -0.004525817 15 1 -0.000614794 0.002258343 -0.000453302 16 1 -0.000433933 0.000951829 -0.000012846 ------------------------------------------------------------------- Cartesian Forces: Max 0.014514490 RMS 0.003174163 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.010507( 1) 3 H 2 0.001115( 2) 1 -0.000492( 16) 4 H 1 0.000169( 3) 2 -0.000484( 17) 3 -0.002333( 30) 0 5 H 1 -0.000204( 4) 2 0.000274( 18) 3 0.000232( 31) 0 6 H 2 -0.000512( 5) 1 0.000899( 19) 4 0.001602( 32) 0 7 C 2 -0.012850( 6) 1 -0.018800( 20) 4 0.001196( 33) 0 8 H 7 0.000698( 7) 2 0.000566( 21) 1 0.000817( 34) 0 9 H 1 -0.000211( 8) 7 -0.000931( 22) 2 0.000590( 35) 0 10 C 1 0.019689( 9) 7 0.086801( 23) 2 0.032389( 36) 0 11 H 10 0.000258( 10) 1 -0.000343( 24) 7 -0.000551( 37) 0 12 C 10 0.007300( 11) 1 0.085757( 25) 7 -0.019278( 38) 0 13 H 12 0.000758( 12) 10 -0.000405( 26) 1 -0.000909( 39) 0 14 C 12 -0.001397( 13) 10 0.024062( 27) 1 0.034680( 40) 0 15 H 14 0.000829( 14) 12 -0.001217( 28) 10 -0.003700( 41) 0 16 H 14 -0.000518( 15) 12 0.000773( 29) 10 0.001417( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.086800648 RMS 0.021380188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 40 Step number 14 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28594 B2 0.00100 0.39773 B3 0.00150 -0.00009 0.37245 B4 0.00688 0.00027 0.00405 0.37166 B5 -0.00189 0.00327 0.00065 -0.00015 0.40265 B6 -0.18099 0.00362 0.00429 -0.00717 0.00878 B7 0.00009 0.00125 -0.00028 0.00118 -0.00014 B8 0.00079 0.00010 0.00042 0.00060 0.00010 B9 0.03029 0.00051 0.00566 0.00489 -0.00323 B10 -0.00005 0.00004 -0.00091 0.00083 -0.00003 B11 -0.00588 0.00007 0.00013 -0.00066 0.00078 B12 -0.00008 -0.00005 0.00040 0.00008 0.00007 B13 0.00384 -0.00019 0.00037 -0.00009 0.00163 B14 0.00012 0.00013 0.00004 0.00003 0.00023 B15 0.00081 0.00023 -0.00003 -0.00002 -0.00011 A1 0.00907 0.00072 0.00097 0.00109 -0.02134 A2 0.00988 -0.00092 -0.00359 -0.01634 0.00222 A3 0.07999 0.00217 -0.00713 0.00071 -0.00016 A4 0.00034 -0.02266 0.00136 -0.00060 -0.00103 A5 0.42731 -0.03495 0.02879 -0.00797 0.03609 A6 -0.00660 -0.00182 -0.00398 0.00117 0.00530 A7 -0.00687 -0.00026 0.00309 0.00273 -0.00054 A8 0.07296 0.00149 -0.01161 -0.01212 -0.00779 A9 -0.00220 0.00014 0.00392 -0.00066 -0.00024 A10 0.03095 0.00195 -0.00320 0.00555 -0.01213 A11 0.00024 0.00014 0.00107 -0.00012 0.00005 A12 -0.00110 0.00060 -0.00010 0.00032 0.00093 A13 0.00014 -0.00008 0.00006 0.00002 -0.00011 A14 0.00032 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00286 0.00045 0.01358 0.00400 -0.00229 D2 0.00361 -0.00011 -0.01435 -0.00416 0.00040 D3 0.01073 0.00173 -0.00220 -0.00051 -0.00803 D4 -0.00613 -0.00228 -0.00727 0.01083 0.01130 D5 -0.00293 -0.00043 -0.00012 0.00052 0.00080 D6 -0.00016 -0.00006 -0.00066 -0.00007 -0.00015 D7 0.04819 0.00190 0.01319 -0.01407 -0.01574 D8 -0.00147 -0.00003 0.00064 0.00014 -0.00010 D9 0.00002 0.00070 -0.00158 0.00063 -0.00505 D10 0.00053 0.00014 -0.00056 0.00024 -0.00054 D11 0.00075 0.00075 -0.00103 -0.00037 -0.00318 D12 -0.00042 -0.00016 0.00001 0.00037 -0.00061 D13 0.00069 0.00031 0.00011 0.00018 0.00022 B6 B7 B8 B9 B10 B6 0.85237 B7 0.01249 0.39054 B8 -0.00005 0.00036 0.22441 B9 -0.03123 0.00030 -0.10889 0.34074 B10 0.00062 0.00040 -0.00040 0.00901 0.37273 B11 0.00822 -0.00020 -0.00555 0.04117 0.00500 B12 -0.00011 -0.00006 0.00089 0.00032 -0.00028 B13 -0.00308 -0.00004 -0.00039 -0.00541 0.00141 B14 -0.00034 -0.00005 -0.00034 0.00128 -0.00009 B15 0.00099 0.00007 0.00007 -0.00328 0.00065 A1 0.02858 -0.00215 0.00006 -0.00043 0.00006 A2 0.02688 0.00451 0.00041 -0.00967 -0.00026 A3 -0.09284 -0.00110 0.00191 -0.02973 0.00006 A4 0.04036 0.00533 0.00012 0.00518 -0.00021 A5 -0.14362 0.05015 0.00012 0.01822 0.00162 A6 0.01380 0.00455 -0.00039 0.00011 -0.00097 A7 0.00142 -0.00112 0.63560 -0.19799 0.02486 A8 -0.07028 0.00248 -0.61827 0.33833 -0.03022 A9 0.00056 0.00091 0.00356 0.03107 -0.00316 A10 -0.03267 -0.00020 0.00653 0.18661 -0.00890 A11 0.00009 0.00002 0.00054 -0.00111 0.00391 A12 0.00212 0.00060 -0.00268 0.04332 -0.00467 A13 -0.00042 0.00024 -0.00002 0.00096 0.00070 A14 -0.00090 0.00029 0.00003 0.00397 0.00153 D1 0.00274 0.00035 0.00223 -0.02166 0.00049 D2 -0.00020 -0.00064 -0.00163 0.02257 -0.00048 D3 -0.01222 -0.00094 0.00099 0.01013 0.00014 D4 0.02359 0.00185 0.00017 -0.03464 -0.00460 D5 0.00161 0.00281 -0.00042 -0.00025 0.00068 D6 0.00004 0.00042 -0.02391 0.01422 -0.02703 D7 -0.04915 -0.00077 0.02337 0.04941 0.02956 D8 0.00072 0.00003 0.00742 -0.02204 -0.00422 D9 0.01025 0.00017 -0.01253 -0.00639 -0.01457 D10 -0.00091 0.00008 -0.00004 0.00033 0.00066 D11 0.00014 0.00056 -0.00041 0.05877 -0.00065 D12 0.00130 0.00006 0.00051 0.00192 -0.00151 D13 -0.00137 0.00038 0.00022 0.00934 -0.00177 B11 B12 B13 B14 B15 B11 0.31754 B12 0.00462 0.39074 B13 0.01782 0.00739 0.72894 B14 -0.00047 0.00125 0.00603 0.39682 B15 -0.00003 -0.00014 0.00527 0.00328 0.40264 A1 0.00010 0.00023 -0.00035 -0.00005 0.00001 A2 -0.00017 -0.00018 -0.00106 -0.00007 -0.00005 A3 -0.00256 -0.00042 -0.00159 -0.00019 -0.00031 A4 0.00049 0.00033 -0.00087 -0.00022 -0.00008 A5 -0.00929 -0.00123 0.00593 -0.00060 0.00043 A6 0.00016 -0.00003 -0.00073 -0.00017 0.00005 A7 0.05352 0.00310 0.00667 0.00323 -0.00118 A8 -0.03199 -0.00420 -0.00659 -0.00146 -0.01107 A9 -0.02704 -0.00227 0.00329 0.00032 -0.00146 A10 0.01015 -0.00049 -0.01161 0.00038 -0.00940 A11 0.03542 -0.00401 -0.04247 0.00172 -0.00509 A12 0.06267 -0.02501 0.00560 0.00814 -0.01522 A13 0.00549 -0.00222 0.04012 0.00082 -0.02171 A14 -0.00120 0.00538 0.04163 -0.02274 -0.00038 D1 -0.00179 -0.00055 -0.00065 -0.00019 -0.00045 D2 0.00168 0.00061 0.00103 0.00010 0.00011 D3 0.00114 0.00043 -0.00137 0.00038 0.00026 D4 0.00475 -0.00076 0.00131 -0.00032 0.00044 D5 -0.00049 -0.00007 0.00054 -0.00011 0.00052 D6 0.04783 -0.00204 0.01015 0.00194 0.00041 D7 -0.05515 0.00256 -0.00882 -0.00111 -0.00458 D8 0.03473 0.00388 -0.00159 -0.00082 0.00183 D9 -0.00117 -0.00530 0.01768 0.00292 -0.00660 D10 0.00630 -0.00348 -0.00340 0.00068 -0.00153 D11 0.02182 0.00247 0.01269 0.00070 -0.01352 D12 0.00087 -0.00024 -0.00001 0.00050 -0.00053 D13 0.00763 -0.00044 0.00078 -0.00005 -0.00687 A1 A2 A3 A4 A5 A1 0.26904 A2 0.00083 0.27346 A3 0.00594 0.03522 0.27882 A4 0.11812 0.00115 -0.00089 0.27657 A5 -0.17262 0.19434 -0.07535 0.14650 2.49668 A6 -0.00358 -0.01999 0.00660 0.01816 -0.27279 A7 -0.00056 -0.00009 -0.00770 -0.00019 -0.01194 A8 0.00083 0.02689 0.07488 0.01473 0.01994 A9 0.00020 -0.00759 0.00635 -0.00043 -0.01150 A10 0.00043 0.00760 -0.02299 0.01757 -0.07414 A11 0.00013 -0.00090 0.00018 0.00031 -0.00301 A12 0.00105 -0.00099 -0.00248 0.00004 -0.01036 A13 0.00046 -0.00004 -0.00059 -0.00008 -0.00162 A14 -0.00023 -0.00003 -0.00009 -0.00057 0.00054 D1 0.00444 -0.07843 -0.00365 0.00684 -0.01919 D2 0.00131 0.07698 0.00132 0.00082 0.00462 D3 -0.00469 -0.00214 -0.00268 -0.00635 -0.00256 D4 0.00023 0.09211 -0.02782 -0.00124 0.11747 D5 -0.00562 -0.00060 0.00083 0.00109 0.01214 D6 -0.00009 -0.00213 0.00204 -0.00013 0.00382 D7 -0.00189 -0.01999 0.09207 0.01733 -0.08265 D8 -0.00003 0.00265 -0.00003 -0.00018 -0.00048 D9 -0.00291 0.00442 -0.00469 0.00229 0.00272 D10 -0.00044 0.00008 -0.00091 -0.00026 -0.00054 D11 -0.00060 0.00014 -0.00077 0.00387 -0.01844 D12 -0.00001 0.00025 -0.00177 0.00087 0.00132 D13 -0.00010 -0.00055 -0.00160 -0.00025 0.00342 A6 A7 A8 A9 A10 A6 0.29759 A7 0.00212 3.58419 A8 -0.00240 -3.62608 4.51530 A9 -0.00134 -0.07206 0.05268 0.27020 A10 -0.00038 -0.10001 0.54950 0.04765 0.83499 A11 0.00018 -0.00917 0.00762 -0.01297 -0.00932 A12 -0.00144 0.04805 0.04856 0.00795 0.06508 A13 0.00001 0.00658 -0.00652 0.00030 0.00013 A14 -0.00027 -0.00347 0.01741 0.00016 0.01104 D1 0.00028 -0.00816 0.06515 0.00397 -0.01490 D2 0.00038 0.00670 -0.05677 -0.00419 0.01493 D3 0.00094 -0.00315 0.05088 0.00078 0.04767 D4 -0.01046 0.00005 -0.01515 -0.03331 -0.02392 D5 -0.00754 0.00038 -0.01013 0.00071 -0.00374 D6 -0.00184 -0.04570 0.05380 0.09106 -0.10676 D7 -0.00070 0.04504 0.16218 -0.06269 0.27550 D8 0.00055 -0.13489 0.14423 -0.01188 -0.06845 D9 0.00055 0.15872 -0.24725 0.07364 -0.08992 D10 0.00002 -0.00403 0.00755 -0.00502 0.00782 D11 -0.00031 -0.00938 0.20512 -0.00123 0.19855 D12 0.00031 -0.00521 0.00402 0.00250 0.01679 D13 0.00012 -0.00393 0.04380 0.00316 0.04460 A11 A12 A13 A14 D1 A11 0.29644 A12 0.15267 0.40630 A13 0.00331 0.02585 0.27198 A14 -0.01830 -0.01313 0.11948 0.27673 D1 -0.00146 -0.00057 -0.00023 0.00049 0.15278 D2 0.00128 0.00028 0.00033 -0.00002 -0.12444 D3 -0.00005 -0.00106 -0.00014 -0.00019 -0.01004 D4 0.00024 0.00179 0.00026 0.00021 -0.07601 D5 0.00012 -0.00108 0.00040 0.00023 0.01723 D6 -0.00670 0.03507 0.00647 0.00050 -0.00034 D7 0.00574 -0.02101 -0.00780 0.00116 0.07845 D8 0.01622 -0.00066 0.00039 0.00132 0.00148 D9 -0.02358 0.03041 0.00148 -0.00010 0.00074 D10 0.01443 0.01567 0.00022 0.00036 -0.00022 D11 -0.00898 0.06108 -0.00197 0.01317 0.00186 D12 0.00382 -0.00021 -0.00426 -0.00074 -0.00077 D13 0.00520 0.01693 0.00118 0.00451 -0.00111 D2 D3 D4 D5 D6 D2 0.12404 D3 0.00005 0.14161 D4 0.05659 -0.13487 0.41186 D5 -0.00022 0.04861 -0.06890 0.09529 D6 0.00026 -0.00018 0.00058 0.00075 0.50715 D7 -0.07780 0.05141 -0.27901 -0.00310 -0.51092 D8 -0.00140 -0.00045 -0.00100 -0.00003 0.15907 D9 -0.00049 0.01626 -0.01929 -0.00106 0.18041 D10 0.00028 -0.00072 0.00147 -0.00070 -0.00140 D11 -0.00145 0.01950 -0.01988 -0.00225 0.00236 D12 0.00117 -0.00024 0.00139 -0.00020 -0.00606 D13 0.00102 -0.00058 0.00117 0.00060 -0.00210 D7 D8 D9 D10 D11 D7 0.91226 D8 -0.15684 0.24100 D9 -0.15380 -0.12504 0.28673 D10 0.00344 0.00208 -0.00178 0.10244 D11 0.09032 0.00535 0.02053 -0.09607 0.24410 D12 0.00489 -0.00208 -0.00108 -0.03205 0.03221 D13 0.01690 -0.00097 0.01313 -0.04223 0.08527 D12 D13 D12 0.08994 D13 -0.01477 0.10159 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 110.72725 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68330 -0.00005 -0.00069 0.00052 -0.00017 4.68313 B2 2.02768 0.00090 0.00037 0.00176 0.00213 2.02981 B3 2.04714 0.00014 0.00003 0.00033 0.00035 2.04750 B4 2.04814 -0.00004 -0.00004 -0.00006 -0.00011 2.04803 B5 2.02433 -0.00014 -0.00008 -0.00023 -0.00032 2.02401 B6 2.48953 -0.00010 0.00004 -0.00024 -0.00020 2.48932 B7 2.03155 0.00065 0.00024 0.00129 0.00153 2.03308 B8 4.13261 -0.00012 0.00080 -0.00106 -0.00026 4.13235 B9 2.98966 -0.00005 0.00107 -0.00112 -0.00005 2.98961 B10 2.04690 0.00025 0.00006 0.00053 0.00059 2.04749 B11 2.84192 -0.00002 -0.00024 0.00017 -0.00007 2.84185 B12 2.03139 0.00072 0.00027 0.00143 0.00170 2.03308 B13 2.48948 -0.00008 0.00005 -0.00021 -0.00016 2.48932 B14 2.02840 0.00058 0.00021 0.00113 0.00134 2.02974 B15 2.02434 -0.00014 -0.00008 -0.00024 -0.00032 2.02402 A1 2.65652 0.00001 0.00000 0.00000 0.00000 2.65652 A2 1.56510 -0.00001 0.00052 -0.00052 0.00000 1.56510 A3 2.36755 0.00001 0.00105 -0.00096 0.00009 2.36764 A4 1.59805 0.00001 0.00002 0.00007 0.00010 1.59814 A5 0.53546 -0.00003 0.00019 -0.00020 -0.00001 0.53545 A6 2.09241 0.00001 0.00001 0.00003 0.00004 2.09245 A7 2.39440 -0.00009 -0.00060 0.00053 -0.00008 2.39433 A8 1.90613 0.00005 -0.00048 0.00048 0.00000 1.90613 A9 1.89284 -0.00001 -0.00019 0.00014 -0.00005 1.89279 A10 1.90613 0.00000 -0.00048 0.00047 -0.00001 1.90613 A11 2.03738 -0.00003 0.00010 -0.00019 -0.00009 2.03729 A12 2.14267 0.00006 -0.00040 0.00048 0.00008 2.14275 A13 2.13097 0.00001 0.00009 -0.00007 0.00002 2.13099 A14 2.12835 0.00000 0.00002 0.00001 0.00003 2.12838 D1 2.77855 -0.00002 0.00224 -0.00222 0.00002 2.77857 D2 0.75294 0.00000 0.00095 -0.00092 0.00003 0.75297 D3 -0.49772 -0.00003 0.00072 -0.00078 -0.00006 -0.49779 D4 2.51256 0.00001 -0.00155 0.00139 -0.00016 2.51241 D5 2.98024 0.00001 -0.00225 0.00212 -0.00013 2.98011 D6 1.38657 -0.00004 -0.00284 0.00248 -0.00036 1.38621 D7 1.40357 -0.00001 -0.00220 0.00196 -0.00024 1.40333 D8 1.11752 0.00002 0.00095 -0.00076 0.00018 1.11770 D9 -0.99319 0.00013 0.00108 -0.00076 0.00032 -0.99287 D10 -1.58140 -0.00004 -0.00001 -0.00012 -0.00013 -1.58153 D11 1.40360 -0.00003 -0.00220 0.00194 -0.00025 1.40335 D12 -2.99646 -0.00002 0.00205 -0.00193 0.00012 -2.99634 D13 0.15484 -0.00002 0.00269 -0.00256 0.00013 0.15496 Item Value Threshold Pt 40 Converged? Maximum Force 0.000901 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.002134 0.001800 NO RMS Displacement 0.000555 0.001200 YES Predicted change in energy=-2.459541D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.478204( 1) 3 3 H 2 1.074130( 2) 1 152.207( 16) 4 4 H 1 1.083489( 3) 2 89.673( 17) 3 159.200( 30) 0 5 5 H 1 1.083772( 4) 2 135.656( 18) 3 43.142( 31) 0 6 6 H 2 1.071062( 5) 1 91.567( 19) 4 -28.521( 32) 0 7 7 C 2 1.317293( 6) 1 30.679( 20) 4 143.950( 33) 0 8 8 H 7 1.075858( 7) 2 119.888( 21) 1 170.748( 34) 0 9 9 H 1 2.186744( 8) 7 137.185( 22) 2 79.424( 35) 0 10 10 C 1 1.582031( 9) 7 109.213( 23) 2 80.405( 36) 0 11 11 H 10 1.083487( 10) 1 108.449( 24) 7 64.040( 37) 0 12 12 C 10 1.503842( 11) 1 109.213( 25) 7 -56.887( 38) 0 13 13 H 12 1.075862( 12) 10 116.728( 26) 1 -90.615( 39) 0 14 14 C 12 1.317291( 13) 10 122.771( 27) 1 80.406( 40) 0 15 15 H 14 1.074094( 14) 12 122.097( 28) 10 -171.678( 41) 0 16 16 H 14 1.071066( 15) 12 121.947( 29) 10 8.879( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.478204 3 1 0 0.500840 0.000000 3.428422 4 1 0 -1.012858 -0.384745 0.006174 5 1 0 0.552735 -0.517999 -0.775063 6 1 0 -1.060954 0.143849 2.507490 7 6 0 0.648452 -0.176787 1.345280 8 1 0 1.715705 -0.312311 1.353933 9 1 0 -0.542838 1.662255 -1.313045 10 6 0 -0.051961 1.540939 -0.354445 11 1 0 0.963987 1.905838 -0.447402 12 6 0 -0.787220 2.274406 0.733195 13 1 0 -1.850387 2.383663 0.609841 14 6 0 -0.219737 2.617292 1.871460 15 1 0 -0.783592 3.022252 2.691066 16 1 0 0.834456 2.516878 2.032014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.478204 0.000000 3 H 3.464812 1.074130 0.000000 4 H 1.083489 2.699044 3.761793 0.000000 5 H 1.083772 3.340298 4.235600 1.754756 0.000000 6 H 2.726503 1.071062 1.818794 2.557011 3.717148 7 C 1.503836 1.317293 2.095835 2.143922 2.149754 8 H 2.207785 2.074890 2.424240 3.044134 2.434631 9 H 2.186744 4.175085 5.131653 2.480215 2.498642 10 C 1.582031 3.225073 4.121913 2.182115 2.186733 11 H 2.182122 3.622246 4.343816 3.059480 2.480217 12 C 2.515992 2.972826 3.754500 2.765964 3.444975 13 H 3.078586 3.549164 4.376588 2.954650 4.014051 14 C 3.225038 2.695671 3.129470 3.622232 4.175027 15 H 4.121875 3.129430 3.365630 4.343827 5.131588 16 H 3.340670 2.688881 2.897574 3.991993 4.143613 6 7 8 9 10 6 H 0.000000 7 C 2.091795 0.000000 8 H 3.041153 1.075858 0.000000 9 H 4.143728 3.444988 4.014062 0.000000 10 C 3.340748 2.515994 3.078593 1.083786 0.000000 11 H 3.992039 2.765972 2.954670 1.754763 1.083487 12 C 2.786095 2.905882 3.652541 2.149779 1.503842 13 H 3.039908 3.652530 4.531994 2.434667 2.207797 14 C 2.688885 2.972793 3.549133 3.340294 2.478173 15 H 2.897556 3.754429 4.376496 4.235618 3.464781 16 H 3.074073 2.786043 3.039853 3.717087 2.726422 11 12 13 14 15 11 H 0.000000 12 C 2.143917 0.000000 13 H 3.044139 1.075862 0.000000 14 C 2.698980 1.317291 2.074919 0.000000 15 H 3.761701 2.095839 2.424324 1.074094 0.000000 16 H 2.556884 2.091783 3.041169 1.071066 1.818744 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2072 C2-C1-H4= 89.6735 C2-C1-H5=135.6557 H4-C1-H5=108.1265 C1-C2-H6= 91.5668 H3-C2-H6=115.9564 C1-C2-C7= 30.679 H3-C2-C7=122.0931 H6-C2-C7=121.9484 C2-C7-H8=119.8884 C2-C1-H9=126.9026 H4-C1-H9= 92.3665 H5-C1-H9= 93.469 C2-C1-C10=102.9467 H4-C1-C10=108.4483 H5-C1-C10=108.7881 H9-C1-C10= 27.9829 C1-C10-H11=108.4489 C1-C10-C12=109.213 H11-C10-C12=110.8692 C10-C12-H13=116.7281 C10-C12-C14=122.7707 H13-C12-C14=119.8911 C12-C14-H15=122.0967 C12-C14-H16=121.947 H15-C14-H16=115.9541 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761879 1.220377 0.212403 2 6 0 -1.314522 -1.193898 0.298184 3 1 0 -1.676600 -2.102192 -0.146401 4 1 0 -0.816418 1.264939 1.293600 5 1 0 -1.235252 2.110165 -0.186042 6 1 0 -0.869492 -1.291387 1.267523 7 6 0 -1.420300 -0.028236 -0.306220 8 1 0 -1.867956 0.030656 -1.282747 9 1 0 1.235536 2.110032 0.186005 10 6 0 0.762048 1.220277 -0.212413 11 1 0 0.816605 1.264792 -1.293609 12 6 0 1.420305 -0.028414 0.306249 13 1 0 1.867951 0.030436 1.282788 14 6 0 1.314354 -1.194043 -0.298184 15 1 0 1.676278 -2.102405 0.146302 16 1 0 0.869306 -1.291415 -1.267531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5970789 3.6631117 2.3297987 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2763229415 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.674735384 A.U. after 8 cycles Convg = 0.5008D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.52D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001012131 0.001658327 0.001042000 2 6 0.002992685 -0.014533319 0.002740006 3 1 0.000346299 -0.002222950 0.000123751 4 1 -0.000120252 0.000198991 0.000233255 5 1 -0.000262020 0.000027265 0.000031963 6 1 0.000294652 -0.000839797 0.000446065 7 6 0.001036792 -0.002831397 0.000086133 8 1 0.000043625 -0.000493723 -0.000230038 9 1 0.000262142 -0.000007854 0.000067034 10 6 0.000905420 -0.001023648 0.001718577 11 1 0.000102378 -0.000076667 0.000303704 12 6 -0.000994486 0.002568478 -0.001227139 13 1 -0.000016876 0.000345397 -0.000421281 14 6 -0.002926252 0.014226574 -0.004067765 15 1 -0.000338978 0.002058703 -0.000860399 16 1 -0.000312998 0.000945620 0.000014135 ------------------------------------------------------------------- Cartesian Forces: Max 0.014533319 RMS 0.003215097 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.010526( 1) 3 H 2 0.000271( 2) 1 -0.000505( 16) 4 H 1 0.000043( 3) 2 -0.000477( 17) 3 -0.002332( 30) 0 5 H 1 -0.000170( 4) 2 0.000262( 18) 3 0.000228( 31) 0 6 H 2 -0.000392( 5) 1 0.000925( 19) 4 0.001604( 32) 0 7 C 2 -0.012744( 6) 1 -0.018735( 20) 4 0.001197( 33) 0 8 H 7 0.000104( 7) 2 0.000549( 21) 1 0.000817( 34) 0 9 H 1 -0.000111( 8) 7 -0.000561( 22) 2 0.000579( 35) 0 10 C 1 0.019685( 9) 7 0.086541( 23) 2 0.032440( 36) 0 11 H 10 0.000044( 10) 1 -0.000345( 24) 7 -0.000543( 37) 0 12 C 10 0.007323( 11) 1 0.085867( 25) 7 -0.019296( 38) 0 13 H 12 0.000100( 12) 10 -0.000394( 26) 1 -0.000907( 39) 0 14 C 12 -0.001303( 13) 10 0.024094( 27) 1 0.034715( 40) 0 15 H 14 0.000298( 14) 12 -0.001226( 28) 10 -0.003704( 41) 0 16 H 14 -0.000395( 15) 12 0.000793( 29) 10 0.001420( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.086541002 RMS 0.021365364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 40 Step number 15 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28599 B2 0.00100 0.39508 B3 0.00151 -0.00009 0.37203 B4 0.00688 0.00027 0.00405 0.37179 B5 -0.00189 0.00328 0.00065 -0.00015 0.40305 B6 -0.18103 0.00364 0.00428 -0.00716 0.00877 B7 0.00010 0.00126 -0.00028 0.00118 -0.00014 B8 0.00079 0.00010 0.00042 0.00060 0.00010 B9 0.03031 0.00051 0.00566 0.00489 -0.00324 B10 -0.00005 0.00004 -0.00091 0.00083 -0.00003 B11 -0.00589 0.00007 0.00013 -0.00066 0.00078 B12 -0.00008 -0.00005 0.00040 0.00008 0.00007 B13 0.00384 -0.00019 0.00037 -0.00009 0.00163 B14 0.00012 0.00013 0.00004 0.00003 0.00023 B15 0.00081 0.00023 -0.00003 -0.00002 -0.00011 A1 0.00907 0.00070 0.00097 0.00109 -0.02130 A2 0.00988 -0.00092 -0.00359 -0.01633 0.00221 A3 0.07999 0.00217 -0.00713 0.00071 -0.00016 A4 0.00035 -0.02269 0.00136 -0.00060 -0.00099 A5 0.42731 -0.03498 0.02880 -0.00798 0.03609 A6 -0.00659 -0.00182 -0.00398 0.00118 0.00529 A7 -0.00687 -0.00026 0.00309 0.00272 -0.00054 A8 0.07302 0.00148 -0.01161 -0.01212 -0.00780 A9 -0.00220 0.00014 0.00393 -0.00066 -0.00024 A10 0.03099 0.00195 -0.00321 0.00555 -0.01214 A11 0.00024 0.00014 0.00107 -0.00012 0.00005 A12 -0.00110 0.00060 -0.00010 0.00032 0.00093 A13 0.00014 -0.00008 0.00006 0.00002 -0.00011 A14 0.00032 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00285 0.00045 0.01358 0.00399 -0.00229 D2 0.00360 -0.00011 -0.01436 -0.00416 0.00040 D3 0.01074 0.00173 -0.00220 -0.00051 -0.00804 D4 -0.00613 -0.00229 -0.00727 0.01083 0.01130 D5 -0.00294 -0.00043 -0.00012 0.00052 0.00080 D6 -0.00016 -0.00006 -0.00066 -0.00007 -0.00015 D7 0.04822 0.00190 0.01319 -0.01407 -0.01575 D8 -0.00147 -0.00003 0.00064 0.00015 -0.00010 D9 0.00003 0.00070 -0.00158 0.00063 -0.00505 D10 0.00053 0.00014 -0.00056 0.00024 -0.00054 D11 0.00076 0.00075 -0.00103 -0.00037 -0.00318 D12 -0.00042 -0.00016 0.00001 0.00037 -0.00061 D13 0.00069 0.00031 0.00011 0.00017 0.00022 B6 B7 B8 B9 B10 B6 0.85280 B7 0.01251 0.38867 B8 -0.00005 0.00036 0.22463 B9 -0.03126 0.00030 -0.10898 0.34083 B10 0.00062 0.00040 -0.00040 0.00901 0.37204 B11 0.00822 -0.00021 -0.00556 0.04119 0.00500 B12 -0.00012 -0.00006 0.00089 0.00032 -0.00028 B13 -0.00309 -0.00004 -0.00039 -0.00541 0.00141 B14 -0.00034 -0.00005 -0.00034 0.00128 -0.00009 B15 0.00099 0.00007 0.00007 -0.00328 0.00065 A1 0.02856 -0.00215 0.00006 -0.00043 0.00006 A2 0.02687 0.00451 0.00041 -0.00967 -0.00026 A3 -0.09285 -0.00110 0.00191 -0.02973 0.00006 A4 0.04036 0.00533 0.00012 0.00519 -0.00022 A5 -0.14368 0.05021 0.00012 0.01819 0.00162 A6 0.01379 0.00455 -0.00039 0.00011 -0.00097 A7 0.00142 -0.00112 0.63647 -0.19860 0.02486 A8 -0.07035 0.00248 -0.61915 0.33916 -0.03023 A9 0.00056 0.00091 0.00357 0.03106 -0.00316 A10 -0.03272 -0.00020 0.00654 0.18682 -0.00891 A11 0.00009 0.00002 0.00054 -0.00111 0.00391 A12 0.00212 0.00060 -0.00268 0.04336 -0.00467 A13 -0.00042 0.00024 -0.00002 0.00096 0.00070 A14 -0.00090 0.00030 0.00003 0.00398 0.00153 D1 0.00274 0.00034 0.00223 -0.02166 0.00049 D2 -0.00020 -0.00064 -0.00163 0.02257 -0.00048 D3 -0.01223 -0.00094 0.00099 0.01014 0.00014 D4 0.02359 0.00185 0.00017 -0.03465 -0.00461 D5 0.00161 0.00282 -0.00042 -0.00026 0.00068 D6 0.00004 0.00042 -0.02404 0.01428 -0.02705 D7 -0.04919 -0.00077 0.02350 0.04943 0.02958 D8 0.00072 0.00003 0.00744 -0.02205 -0.00422 D9 0.01024 0.00017 -0.01254 -0.00638 -0.01458 D10 -0.00091 0.00008 -0.00004 0.00033 0.00066 D11 0.00014 0.00056 -0.00041 0.05885 -0.00065 D12 0.00130 0.00006 0.00051 0.00192 -0.00151 D13 -0.00138 0.00038 0.00022 0.00935 -0.00177 B11 B12 B13 B14 B15 B11 0.31759 B12 0.00464 0.38866 B13 0.01782 0.00741 0.72926 B14 -0.00047 0.00126 0.00605 0.39516 B15 -0.00003 -0.00014 0.00526 0.00328 0.40304 A1 0.00009 0.00023 -0.00035 -0.00005 0.00001 A2 -0.00017 -0.00018 -0.00106 -0.00007 -0.00005 A3 -0.00256 -0.00042 -0.00159 -0.00019 -0.00031 A4 0.00049 0.00033 -0.00087 -0.00022 -0.00008 A5 -0.00929 -0.00123 0.00593 -0.00060 0.00044 A6 0.00016 -0.00003 -0.00073 -0.00017 0.00005 A7 0.05354 0.00311 0.00667 0.00324 -0.00118 A8 -0.03197 -0.00420 -0.00658 -0.00147 -0.01107 A9 -0.02703 -0.00228 0.00329 0.00032 -0.00146 A10 0.01018 -0.00049 -0.01161 0.00037 -0.00941 A11 0.03539 -0.00400 -0.04246 0.00172 -0.00509 A12 0.06269 -0.02503 0.00561 0.00814 -0.01523 A13 0.00549 -0.00222 0.04011 0.00081 -0.02167 A14 -0.00120 0.00539 0.04163 -0.02276 -0.00035 D1 -0.00179 -0.00055 -0.00065 -0.00019 -0.00045 D2 0.00168 0.00061 0.00103 0.00010 0.00011 D3 0.00114 0.00043 -0.00137 0.00038 0.00026 D4 0.00475 -0.00076 0.00131 -0.00032 0.00044 D5 -0.00049 -0.00008 0.00054 -0.00011 0.00052 D6 0.04785 -0.00203 0.01015 0.00194 0.00041 D7 -0.05517 0.00255 -0.00882 -0.00112 -0.00458 D8 0.03473 0.00388 -0.00159 -0.00082 0.00183 D9 -0.00116 -0.00530 0.01768 0.00292 -0.00660 D10 0.00630 -0.00348 -0.00340 0.00069 -0.00153 D11 0.02184 0.00247 0.01270 0.00070 -0.01353 D12 0.00087 -0.00024 -0.00002 0.00050 -0.00053 D13 0.00764 -0.00044 0.00078 -0.00005 -0.00687 A1 A2 A3 A4 A5 A1 0.26896 A2 0.00084 0.27348 A3 0.00594 0.03522 0.27881 A4 0.11807 0.00115 -0.00089 0.27652 A5 -0.17257 0.19430 -0.07534 0.14648 2.49611 A6 -0.00355 -0.01999 0.00659 0.01815 -0.27275 A7 -0.00056 -0.00008 -0.00770 -0.00019 -0.01193 A8 0.00083 0.02688 0.07489 0.01475 0.01985 A9 0.00020 -0.00759 0.00635 -0.00043 -0.01151 A10 0.00043 0.00760 -0.02299 0.01759 -0.07423 A11 0.00013 -0.00090 0.00018 0.00031 -0.00301 A12 0.00105 -0.00099 -0.00248 0.00004 -0.01037 A13 0.00046 -0.00004 -0.00059 -0.00008 -0.00163 A14 -0.00023 -0.00003 -0.00009 -0.00057 0.00053 D1 0.00443 -0.07842 -0.00364 0.00684 -0.01921 D2 0.00131 0.07697 0.00131 0.00082 0.00463 D3 -0.00469 -0.00214 -0.00268 -0.00634 -0.00256 D4 0.00023 0.09210 -0.02783 -0.00124 0.11748 D5 -0.00563 -0.00060 0.00083 0.00109 0.01215 D6 -0.00009 -0.00213 0.00204 -0.00013 0.00382 D7 -0.00189 -0.01998 0.09206 0.01735 -0.08272 D8 -0.00003 0.00266 -0.00003 -0.00018 -0.00049 D9 -0.00291 0.00442 -0.00469 0.00230 0.00272 D10 -0.00044 0.00008 -0.00091 -0.00025 -0.00054 D11 -0.00060 0.00014 -0.00077 0.00388 -0.01846 D12 -0.00001 0.00025 -0.00177 0.00087 0.00132 D13 -0.00010 -0.00055 -0.00160 -0.00025 0.00343 A6 A7 A8 A9 A10 A6 0.29755 A7 0.00212 3.58743 A8 -0.00240 -3.62933 4.51935 A9 -0.00134 -0.07200 0.05264 0.27019 A10 -0.00038 -0.10006 0.55025 0.04764 0.83578 A11 0.00018 -0.00918 0.00763 -0.01297 -0.00932 A12 -0.00144 0.04807 0.04867 0.00794 0.06517 A13 0.00001 0.00658 -0.00652 0.00030 0.00014 A14 -0.00027 -0.00347 0.01742 0.00016 0.01105 D1 0.00028 -0.00816 0.06515 0.00397 -0.01490 D2 0.00037 0.00670 -0.05678 -0.00419 0.01492 D3 0.00094 -0.00315 0.05093 0.00078 0.04773 D4 -0.01047 0.00005 -0.01520 -0.03331 -0.02398 D5 -0.00755 0.00038 -0.01013 0.00071 -0.00375 D6 -0.00184 -0.04620 0.05435 0.09110 -0.10678 D7 -0.00071 0.04553 0.16194 -0.06273 0.27581 D8 0.00055 -0.13478 0.14415 -0.01188 -0.06844 D9 0.00055 0.15878 -0.24727 0.07364 -0.08993 D10 0.00002 -0.00403 0.00755 -0.00502 0.00782 D11 -0.00031 -0.00938 0.20540 -0.00123 0.19885 D12 0.00031 -0.00520 0.00402 0.00250 0.01678 D13 0.00012 -0.00393 0.04385 0.00316 0.04464 A11 A12 A13 A14 D1 A11 0.29640 A12 0.15265 0.40629 A13 0.00329 0.02582 0.27194 A14 -0.01829 -0.01311 0.11945 0.27670 D1 -0.00146 -0.00057 -0.00023 0.00049 0.15275 D2 0.00128 0.00028 0.00033 -0.00002 -0.12442 D3 -0.00005 -0.00106 -0.00014 -0.00019 -0.01002 D4 0.00024 0.00179 0.00026 0.00021 -0.07601 D5 0.00012 -0.00108 0.00040 0.00023 0.01722 D6 -0.00669 0.03507 0.00646 0.00050 -0.00034 D7 0.00573 -0.02098 -0.00779 0.00117 0.07844 D8 0.01621 -0.00065 0.00039 0.00132 0.00148 D9 -0.02357 0.03041 0.00147 -0.00009 0.00074 D10 0.01444 0.01568 0.00022 0.00036 -0.00022 D11 -0.00899 0.06116 -0.00197 0.01318 0.00186 D12 0.00383 -0.00021 -0.00427 -0.00074 -0.00077 D13 0.00521 0.01695 0.00118 0.00451 -0.00111 D2 D3 D4 D5 D6 D2 0.12401 D3 0.00005 0.14162 D4 0.05658 -0.13489 0.41190 D5 -0.00022 0.04861 -0.06889 0.09527 D6 0.00026 -0.00018 0.00058 0.00075 0.50683 D7 -0.07779 0.05147 -0.27906 -0.00311 -0.51060 D8 -0.00140 -0.00045 -0.00100 -0.00003 0.15912 D9 -0.00049 0.01629 -0.01933 -0.00106 0.18039 D10 0.00028 -0.00072 0.00147 -0.00070 -0.00140 D11 -0.00144 0.01953 -0.01990 -0.00225 0.00236 D12 0.00117 -0.00024 0.00138 -0.00020 -0.00606 D13 0.00102 -0.00058 0.00117 0.00060 -0.00210 D7 D8 D9 D10 D11 D7 0.91213 D8 -0.15688 0.24102 D9 -0.15370 -0.12506 0.28674 D10 0.00344 0.00209 -0.00178 0.10242 D11 0.09046 0.00535 0.02061 -0.09605 0.24425 D12 0.00489 -0.00208 -0.00107 -0.03205 0.03221 D13 0.01692 -0.00097 0.01316 -0.04223 0.08531 D12 D13 D12 0.08993 D13 -0.01476 0.10159 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 90.76910 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68313 0.00001 -0.00036 0.00015 -0.00021 4.68292 B2 2.02981 -0.00015 -0.00484 0.00719 0.00235 2.03216 B3 2.04750 -0.00001 -0.00084 0.00122 0.00038 2.04788 B4 2.04803 0.00000 0.00022 -0.00034 -0.00012 2.04792 B5 2.02401 0.00002 0.00068 -0.00103 -0.00035 2.02367 B6 2.48932 0.00000 0.00054 -0.00075 -0.00021 2.48911 B7 2.03308 -0.00009 -0.00349 0.00517 0.00167 2.03475 B8 4.13235 0.00000 0.00153 -0.00176 -0.00023 4.13212 B9 2.98961 -0.00003 0.00133 -0.00131 0.00002 2.98963 B10 2.04749 -0.00003 -0.00139 0.00203 0.00064 2.04813 B11 2.84185 0.00000 -0.00009 0.00001 -0.00008 2.84177 B12 2.03308 -0.00011 -0.00388 0.00573 0.00185 2.03494 B13 2.48932 0.00000 0.00045 -0.00062 -0.00017 2.48915 B14 2.02974 -0.00009 -0.00306 0.00453 0.00147 2.03121 B15 2.02402 0.00002 0.00069 -0.00104 -0.00035 2.02367 A1 2.65652 0.00001 0.00001 -0.00002 -0.00001 2.65651 A2 1.56510 0.00000 0.00058 -0.00060 -0.00001 1.56508 A3 2.36764 0.00000 0.00095 -0.00086 0.00009 2.36773 A4 1.59814 0.00000 -0.00021 0.00031 0.00010 1.59824 A5 0.53545 -0.00001 0.00024 -0.00024 0.00000 0.53545 A6 2.09245 0.00000 -0.00008 0.00013 0.00005 2.09250 A7 2.39433 0.00001 -0.00049 0.00041 -0.00008 2.39425 A8 1.90613 0.00000 -0.00054 0.00055 0.00000 1.90614 A9 1.89279 0.00000 -0.00009 0.00004 -0.00005 1.89274 A10 1.90613 0.00001 -0.00052 0.00052 -0.00001 1.90612 A11 2.03729 0.00000 0.00033 -0.00042 -0.00009 2.03720 A12 2.14275 0.00001 -0.00065 0.00072 0.00006 2.14282 A13 2.13099 0.00000 0.00004 -0.00003 0.00002 2.13101 A14 2.12838 -0.00001 -0.00005 0.00008 0.00003 2.12841 D1 2.77857 0.00000 0.00247 -0.00239 0.00007 2.77864 D2 0.75297 0.00000 0.00099 -0.00091 0.00008 0.75305 D3 -0.49779 -0.00001 0.00096 -0.00095 0.00002 -0.49777 D4 2.51241 0.00000 -0.00135 0.00125 -0.00010 2.51231 D5 2.98011 0.00001 -0.00220 0.00207 -0.00014 2.97998 D6 1.38621 -0.00001 -0.00229 0.00206 -0.00023 1.38597 D7 1.40333 0.00000 -0.00187 0.00170 -0.00018 1.40315 D8 1.11770 0.00001 0.00061 -0.00052 0.00009 1.11780 D9 -0.99287 0.00003 0.00042 -0.00019 0.00023 -0.99265 D10 -1.58153 -0.00001 0.00032 -0.00039 -0.00007 -1.58160 D11 1.40335 0.00000 -0.00184 0.00165 -0.00019 1.40316 D12 -2.99634 -0.00001 0.00201 -0.00189 0.00011 -2.99623 D13 0.15496 -0.00001 0.00270 -0.00255 0.00015 0.15512 Item Value Threshold Pt 40 Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002349 0.001800 NO RMS Displacement 0.000601 0.001200 YES Predicted change in energy=-2.925691D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.478095( 1) 3 3 H 2 1.075373( 2) 1 152.207( 16) 4 4 H 1 1.083689( 3) 2 89.673( 17) 3 159.204( 30) 0 5 5 H 1 1.083711( 4) 2 135.661( 18) 3 43.147( 31) 0 6 6 H 2 1.070877( 5) 1 91.573( 19) 4 -28.520( 32) 0 7 7 C 2 1.317182( 6) 1 30.679( 20) 4 143.945( 33) 0 8 8 H 7 1.076742( 7) 2 119.891( 21) 1 170.740( 34) 0 9 9 H 1 2.186622( 8) 7 137.180( 22) 2 79.410( 35) 0 10 10 C 1 1.582042( 9) 7 109.214( 23) 2 80.395( 36) 0 11 11 H 10 1.083823( 10) 1 108.446( 24) 7 64.045( 37) 0 12 12 C 10 1.503802( 11) 1 109.213( 25) 7 -56.874( 38) 0 13 13 H 12 1.076843( 12) 10 116.723( 26) 1 -90.619( 39) 0 14 14 C 12 1.317203( 13) 10 122.774( 27) 1 80.395( 40) 0 15 15 H 14 1.074872( 14) 12 122.098( 28) 10 -171.671( 41) 0 16 16 H 14 1.070882( 15) 12 121.949( 29) 10 8.888( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.478095 3 1 0 0.501429 0.000000 3.429408 4 1 0 -1.013073 -0.384741 0.006190 5 1 0 0.552611 -0.517968 -0.775087 6 1 0 -1.060760 0.143883 2.507483 7 6 0 0.648369 -0.176886 1.345268 8 1 0 1.716491 -0.312585 1.353868 9 1 0 -0.542730 1.662377 -1.312731 10 6 0 -0.051924 1.540973 -0.354349 11 1 0 0.964369 1.905904 -0.447346 12 6 0 -0.786929 2.274397 0.733437 13 1 0 -1.851067 2.383835 0.610046 14 6 0 -0.219396 2.617003 1.871660 15 1 0 -0.783570 3.022145 2.691976 16 1 0 0.834617 2.516542 2.032133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.478095 0.000000 3 H 3.465872 1.075373 0.000000 4 H 1.083689 2.699010 3.762999 0.000000 5 H 1.083711 3.340189 4.236589 1.754853 0.000000 6 H 2.726424 1.070877 1.819638 2.556987 3.717026 7 C 1.503801 1.317182 2.096788 2.143997 2.149747 8 H 2.208395 2.075558 2.425274 3.044990 2.435005 9 H 2.186622 4.174735 5.132412 2.480215 2.498547 10 C 1.582042 3.224908 4.122816 2.182240 2.186715 11 H 2.182337 3.622248 4.344652 3.059906 2.480346 12 C 2.515963 2.972537 3.755131 2.766052 3.444897 13 H 3.079168 3.549468 4.377866 2.954977 4.014564 14 C 3.224896 2.695293 3.129676 3.622205 4.174843 15 H 4.122387 3.129391 3.365767 4.344306 5.132086 16 H 3.340529 2.688578 2.897650 3.991973 4.143460 6 7 8 9 10 6 H 0.000000 7 C 2.091593 0.000000 8 H 3.041762 1.076742 0.000000 9 H 4.143455 3.444788 4.014387 0.000000 10 C 3.340613 2.515978 3.079119 1.083571 0.000000 11 H 3.992102 2.766104 2.954954 1.754863 1.083823 12 C 2.785914 2.905720 3.653016 2.149652 1.503802 13 H 3.040105 3.653084 4.533368 2.435020 2.208481 14 C 2.688585 2.972528 3.549402 3.340091 2.478105 15 H 2.897458 3.754713 4.377358 4.236113 3.465440 16 H 3.073748 2.785861 3.040017 3.716827 2.726350 11 12 13 14 15 11 H 0.000000 12 C 2.144079 0.000000 13 H 3.045188 1.076843 0.000000 14 C 2.699028 1.317203 2.075665 0.000000 15 H 3.762529 2.096429 2.425164 1.074872 0.000000 16 H 2.556859 2.091568 3.041848 1.070882 1.819219 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2067 C2-C1-H4= 89.6727 C2-C1-H5=135.6609 H4-C1-H5=108.1251 C1-C2-H6= 91.5726 H3-C2-H6=115.951 C1-C2-C7= 30.6791 H3-C2-C7=122.0931 H6-C2-C7=121.9537 C2-C7-H8=119.8912 C2-C1-H9=126.8947 H4-C1-H9= 92.3675 H5-C1-H9= 93.4717 C2-C1-C10=102.943 H4-C1-C10=108.446 H5-C1-C10=108.7894 H9-C1-C10= 27.9782 C1-C10-H11=108.4459 C1-C10-C12=109.2127 H11-C10-C12=110.8646 C10-C12-H13=116.723 C10-C12-C14=122.7744 H13-C12-C14=119.8916 C12-C14-H15=122.0977 C12-C14-H16=121.949 H15-C14-H16=115.9511 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761831 1.220442 0.212425 2 6 0 -1.314339 -1.193749 0.298306 3 1 0 -1.676795 -2.103125 -0.146764 4 1 0 -0.816311 1.265025 1.293825 5 1 0 -1.235172 2.110202 -0.185952 6 1 0 -0.869358 -1.291276 1.267460 7 6 0 -1.420256 -0.028193 -0.306038 8 1 0 -1.868323 0.030757 -1.283347 9 1 0 1.235554 2.109859 0.185867 10 6 0 0.762097 1.220294 -0.212428 11 1 0 0.816591 1.264807 -1.293964 12 6 0 1.420261 -0.028468 0.306067 13 1 0 1.868367 0.030406 1.283475 14 6 0 1.314100 -1.194024 -0.298280 15 1 0 1.676170 -2.103093 0.146521 16 1 0 0.869088 -1.291376 -1.267442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5967780 3.6634012 2.3299134 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2675764811 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.674718908 A.U. after 8 cycles Convg = 0.5356D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.62D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001172288 0.001633355 0.001058108 2 6 0.003484727 -0.014551647 0.003645297 3 1 -0.000080407 -0.002222467 -0.000694150 4 1 0.000005846 0.000248729 0.000228978 5 1 -0.000239462 0.000008253 0.000009696 6 1 0.000163680 -0.000819652 0.000462980 7 6 0.001756973 -0.002932826 -0.000009409 8 1 -0.000598926 -0.000410987 -0.000226771 9 1 0.000197053 0.000011011 -0.000057931 10 6 0.001195622 -0.000972364 0.001817513 11 1 -0.000112950 -0.000156565 0.000320191 12 6 -0.001756294 0.002621694 -0.001388884 13 1 0.000690416 0.000274110 -0.000332545 14 6 -0.003315836 0.014493944 -0.003572488 15 1 -0.000037582 0.001840248 -0.001304317 16 1 -0.000180572 0.000935164 0.000043732 ------------------------------------------------------------------- Cartesian Forces: Max 0.014551647 RMS 0.003289388 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.010543( 1) 3 H 2 -0.000652( 2) 1 -0.000513( 16) 4 H 1 -0.000092( 3) 2 -0.000470( 17) 3 -0.002332( 30) 0 5 H 1 -0.000133( 4) 2 0.000250( 18) 3 0.000226( 31) 0 6 H 2 -0.000260( 5) 1 0.000952( 19) 4 0.001599( 32) 0 7 C 2 -0.012635( 6) 1 -0.018681( 20) 4 0.001205( 33) 0 8 H 7 -0.000544( 7) 2 0.000532( 21) 1 0.000817( 34) 0 9 H 1 -0.000006( 8) 7 -0.000168( 22) 2 0.000566( 35) 0 10 C 1 0.019647( 9) 7 0.086210( 23) 2 0.032471( 36) 0 11 H 10 -0.000186( 10) 1 -0.000349( 24) 7 -0.000536( 37) 0 12 C 10 0.007342( 11) 1 0.085928( 25) 7 -0.019310( 38) 0 13 H 12 -0.000616( 12) 10 -0.000381( 26) 1 -0.000904( 39) 0 14 C 12 -0.001207( 13) 10 0.024129( 27) 1 0.034731( 40) 0 15 H 14 -0.000282( 14) 12 -0.001234( 28) 10 -0.003707( 41) 0 16 H 14 -0.000259( 15) 12 0.000811( 29) 10 0.001417( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.086209615 RMS 0.021339438 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 40 Step number 16 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28605 B2 0.00099 0.39218 B3 0.00151 -0.00009 0.37159 B4 0.00687 0.00027 0.00405 0.37193 B5 -0.00189 0.00328 0.00065 -0.00015 0.40350 B6 -0.18107 0.00367 0.00428 -0.00716 0.00876 B7 0.00011 0.00126 -0.00028 0.00118 -0.00014 B8 0.00079 0.00010 0.00042 0.00060 0.00010 B9 0.03032 0.00051 0.00566 0.00488 -0.00324 B10 -0.00005 0.00004 -0.00091 0.00083 -0.00003 B11 -0.00589 0.00007 0.00013 -0.00066 0.00078 B12 -0.00008 -0.00005 0.00040 0.00008 0.00007 B13 0.00385 -0.00019 0.00037 -0.00009 0.00163 B14 0.00012 0.00013 0.00004 0.00003 0.00023 B15 0.00081 0.00023 -0.00003 -0.00002 -0.00011 A1 0.00906 0.00069 0.00097 0.00109 -0.02125 A2 0.00989 -0.00092 -0.00359 -0.01633 0.00221 A3 0.07999 0.00218 -0.00714 0.00070 -0.00016 A4 0.00035 -0.02272 0.00136 -0.00060 -0.00094 A5 0.42732 -0.03500 0.02881 -0.00798 0.03609 A6 -0.00657 -0.00182 -0.00398 0.00118 0.00529 A7 -0.00687 -0.00026 0.00309 0.00272 -0.00054 A8 0.07306 0.00148 -0.01161 -0.01212 -0.00780 A9 -0.00220 0.00014 0.00393 -0.00067 -0.00024 A10 0.03102 0.00194 -0.00321 0.00555 -0.01215 A11 0.00024 0.00014 0.00107 -0.00012 0.00005 A12 -0.00110 0.00060 -0.00010 0.00032 0.00093 A13 0.00014 -0.00008 0.00006 0.00002 -0.00011 A14 0.00032 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00286 0.00045 0.01359 0.00399 -0.00229 D2 0.00360 -0.00011 -0.01436 -0.00416 0.00040 D3 0.01075 0.00173 -0.00220 -0.00051 -0.00805 D4 -0.00613 -0.00229 -0.00728 0.01083 0.01130 D5 -0.00294 -0.00043 -0.00012 0.00052 0.00080 D6 -0.00016 -0.00006 -0.00066 -0.00007 -0.00015 D7 0.04824 0.00189 0.01319 -0.01407 -0.01575 D8 -0.00147 -0.00003 0.00064 0.00015 -0.00010 D9 0.00003 0.00070 -0.00159 0.00063 -0.00505 D10 0.00053 0.00014 -0.00056 0.00024 -0.00054 D11 0.00076 0.00075 -0.00103 -0.00037 -0.00318 D12 -0.00042 -0.00016 0.00001 0.00037 -0.00061 D13 0.00069 0.00031 0.00011 0.00017 0.00022 B6 B7 B8 B9 B10 B6 0.85323 B7 0.01253 0.38663 B8 -0.00005 0.00036 0.22485 B9 -0.03127 0.00029 -0.10907 0.34086 B10 0.00062 0.00040 -0.00041 0.00902 0.37129 B11 0.00823 -0.00021 -0.00557 0.04121 0.00501 B12 -0.00012 -0.00006 0.00089 0.00032 -0.00028 B13 -0.00309 -0.00004 -0.00039 -0.00542 0.00141 B14 -0.00034 -0.00005 -0.00034 0.00128 -0.00009 B15 0.00099 0.00007 0.00007 -0.00328 0.00065 A1 0.02854 -0.00215 0.00006 -0.00043 0.00006 A2 0.02687 0.00452 0.00041 -0.00966 -0.00026 A3 -0.09285 -0.00110 0.00191 -0.02973 0.00006 A4 0.04036 0.00534 0.00012 0.00519 -0.00022 A5 -0.14372 0.05028 0.00012 0.01818 0.00161 A6 0.01378 0.00454 -0.00039 0.00011 -0.00097 A7 0.00142 -0.00112 0.63742 -0.19924 0.02486 A8 -0.07040 0.00248 -0.62010 0.33995 -0.03024 A9 0.00056 0.00091 0.00358 0.03104 -0.00316 A10 -0.03274 -0.00020 0.00655 0.18695 -0.00891 A11 0.00009 0.00002 0.00054 -0.00111 0.00391 A12 0.00212 0.00060 -0.00269 0.04339 -0.00467 A13 -0.00042 0.00024 -0.00002 0.00096 0.00070 A14 -0.00090 0.00030 0.00003 0.00398 0.00153 D1 0.00274 0.00034 0.00223 -0.02166 0.00049 D2 -0.00019 -0.00064 -0.00163 0.02257 -0.00048 D3 -0.01224 -0.00094 0.00099 0.01015 0.00014 D4 0.02360 0.00186 0.00018 -0.03465 -0.00461 D5 0.00161 0.00282 -0.00042 -0.00026 0.00068 D6 0.00004 0.00042 -0.02412 0.01433 -0.02707 D7 -0.04920 -0.00077 0.02358 0.04943 0.02961 D8 0.00072 0.00003 0.00745 -0.02205 -0.00423 D9 0.01024 0.00017 -0.01256 -0.00637 -0.01458 D10 -0.00091 0.00008 -0.00004 0.00033 0.00066 D11 0.00013 0.00056 -0.00041 0.05889 -0.00065 D12 0.00130 0.00006 0.00051 0.00192 -0.00151 D13 -0.00138 0.00038 0.00022 0.00935 -0.00177 B11 B12 B13 B14 B15 B11 0.31763 B12 0.00465 0.38639 B13 0.01782 0.00743 0.72958 B14 -0.00047 0.00126 0.00606 0.39334 B15 -0.00003 -0.00014 0.00525 0.00328 0.40348 A1 0.00009 0.00023 -0.00035 -0.00005 0.00001 A2 -0.00017 -0.00018 -0.00106 -0.00007 -0.00005 A3 -0.00256 -0.00042 -0.00159 -0.00019 -0.00031 A4 0.00049 0.00033 -0.00087 -0.00022 -0.00008 A5 -0.00929 -0.00123 0.00593 -0.00060 0.00044 A6 0.00016 -0.00003 -0.00073 -0.00017 0.00005 A7 0.05355 0.00311 0.00667 0.00324 -0.00118 A8 -0.03197 -0.00420 -0.00658 -0.00147 -0.01108 A9 -0.02703 -0.00228 0.00328 0.00032 -0.00146 A10 0.01021 -0.00049 -0.01162 0.00036 -0.00941 A11 0.03536 -0.00399 -0.04244 0.00172 -0.00509 A12 0.06271 -0.02505 0.00564 0.00814 -0.01523 A13 0.00549 -0.00222 0.04010 0.00080 -0.02164 A14 -0.00120 0.00539 0.04164 -0.02278 -0.00032 D1 -0.00179 -0.00055 -0.00064 -0.00019 -0.00045 D2 0.00168 0.00061 0.00103 0.00010 0.00011 D3 0.00114 0.00043 -0.00138 0.00038 0.00026 D4 0.00475 -0.00076 0.00131 -0.00032 0.00044 D5 -0.00049 -0.00008 0.00054 -0.00011 0.00052 D6 0.04787 -0.00203 0.01015 0.00194 0.00041 D7 -0.05519 0.00255 -0.00881 -0.00112 -0.00458 D8 0.03473 0.00388 -0.00159 -0.00082 0.00183 D9 -0.00114 -0.00530 0.01767 0.00293 -0.00660 D10 0.00630 -0.00349 -0.00340 0.00069 -0.00153 D11 0.02186 0.00248 0.01270 0.00070 -0.01353 D12 0.00086 -0.00024 -0.00002 0.00051 -0.00053 D13 0.00764 -0.00044 0.00078 -0.00005 -0.00687 A1 A2 A3 A4 A5 A1 0.26888 A2 0.00084 0.27349 A3 0.00594 0.03522 0.27880 A4 0.11802 0.00115 -0.00089 0.27645 A5 -0.17251 0.19425 -0.07531 0.14645 2.49552 A6 -0.00352 -0.01999 0.00658 0.01814 -0.27269 A7 -0.00056 -0.00008 -0.00771 -0.00019 -0.01192 A8 0.00084 0.02687 0.07490 0.01476 0.01978 A9 0.00020 -0.00759 0.00635 -0.00043 -0.01151 A10 0.00044 0.00760 -0.02299 0.01760 -0.07428 A11 0.00013 -0.00090 0.00018 0.00031 -0.00301 A12 0.00105 -0.00099 -0.00248 0.00004 -0.01038 A13 0.00046 -0.00004 -0.00059 -0.00008 -0.00163 A14 -0.00023 -0.00003 -0.00009 -0.00057 0.00053 D1 0.00443 -0.07842 -0.00363 0.00684 -0.01922 D2 0.00131 0.07697 0.00130 0.00082 0.00465 D3 -0.00469 -0.00214 -0.00268 -0.00634 -0.00255 D4 0.00023 0.09209 -0.02784 -0.00124 0.11748 D5 -0.00563 -0.00060 0.00083 0.00109 0.01215 D6 -0.00009 -0.00212 0.00204 -0.00013 0.00382 D7 -0.00188 -0.01997 0.09205 0.01736 -0.08275 D8 -0.00003 0.00266 -0.00003 -0.00018 -0.00049 D9 -0.00291 0.00442 -0.00469 0.00231 0.00272 D10 -0.00044 0.00008 -0.00091 -0.00025 -0.00054 D11 -0.00060 0.00014 -0.00077 0.00388 -0.01847 D12 -0.00001 0.00025 -0.00177 0.00087 0.00132 D13 -0.00010 -0.00055 -0.00160 -0.00025 0.00343 A6 A7 A8 A9 A10 A6 0.29751 A7 0.00212 3.59106 A8 -0.00240 -3.63297 4.52350 A9 -0.00134 -0.07196 0.05261 0.27017 A10 -0.00038 -0.10010 0.55072 0.04763 0.83629 A11 0.00018 -0.00919 0.00764 -0.01297 -0.00932 A12 -0.00144 0.04807 0.04873 0.00793 0.06524 A13 0.00001 0.00658 -0.00651 0.00030 0.00014 A14 -0.00027 -0.00347 0.01743 0.00016 0.01106 D1 0.00029 -0.00816 0.06514 0.00397 -0.01490 D2 0.00037 0.00670 -0.05678 -0.00419 0.01492 D3 0.00094 -0.00315 0.05096 0.00078 0.04776 D4 -0.01048 0.00005 -0.01524 -0.03331 -0.02401 D5 -0.00755 0.00038 -0.01013 0.00070 -0.00375 D6 -0.00184 -0.04647 0.05464 0.09113 -0.10681 D7 -0.00071 0.04580 0.16185 -0.06275 0.27600 D8 0.00055 -0.13471 0.14409 -0.01188 -0.06844 D9 0.00055 0.15880 -0.24728 0.07364 -0.08994 D10 0.00002 -0.00403 0.00756 -0.00502 0.00782 D11 -0.00031 -0.00939 0.20556 -0.00122 0.19903 D12 0.00031 -0.00520 0.00401 0.00250 0.01677 D13 0.00012 -0.00393 0.04387 0.00316 0.04466 A11 A12 A13 A14 D1 A11 0.29635 A12 0.15262 0.40628 A13 0.00326 0.02579 0.27189 A14 -0.01828 -0.01310 0.11942 0.27666 D1 -0.00146 -0.00057 -0.00023 0.00049 0.15272 D2 0.00128 0.00028 0.00033 -0.00002 -0.12439 D3 -0.00005 -0.00106 -0.00014 -0.00019 -0.01001 D4 0.00024 0.00179 0.00026 0.00021 -0.07601 D5 0.00012 -0.00108 0.00040 0.00023 0.01722 D6 -0.00667 0.03507 0.00646 0.00050 -0.00034 D7 0.00572 -0.02096 -0.00779 0.00117 0.07842 D8 0.01621 -0.00063 0.00039 0.00132 0.00148 D9 -0.02355 0.03040 0.00147 -0.00009 0.00074 D10 0.01446 0.01569 0.00021 0.00036 -0.00022 D11 -0.00899 0.06119 -0.00196 0.01318 0.00186 D12 0.00383 -0.00022 -0.00427 -0.00074 -0.00077 D13 0.00521 0.01695 0.00119 0.00452 -0.00111 D2 D3 D4 D5 D6 D2 0.12398 D3 0.00005 0.14162 D4 0.05657 -0.13490 0.41191 D5 -0.00022 0.04860 -0.06888 0.09525 D6 0.00026 -0.00018 0.00058 0.00075 0.50649 D7 -0.07778 0.05150 -0.27908 -0.00311 -0.51026 D8 -0.00140 -0.00045 -0.00100 -0.00003 0.15916 D9 -0.00049 0.01631 -0.01935 -0.00107 0.18040 D10 0.00028 -0.00072 0.00147 -0.00070 -0.00140 D11 -0.00144 0.01954 -0.01992 -0.00226 0.00236 D12 0.00117 -0.00024 0.00138 -0.00020 -0.00606 D13 0.00102 -0.00058 0.00116 0.00060 -0.00210 D7 D8 D9 D10 D11 D7 0.91188 D8 -0.15692 0.24103 D9 -0.15365 -0.12508 0.28676 D10 0.00344 0.00209 -0.00178 0.10240 D11 0.09054 0.00535 0.02065 -0.09602 0.24432 D12 0.00488 -0.00208 -0.00107 -0.03205 0.03220 D13 0.01693 -0.00097 0.01317 -0.04223 0.08534 D12 D13 D12 0.08992 D13 -0.01475 0.10158 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 99.46621 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68292 0.00011 -0.00019 0.00028 0.00009 4.68301 B2 2.03216 -0.00131 -0.00547 0.00395 -0.00152 2.03064 B3 2.04788 -0.00018 -0.00092 0.00066 -0.00025 2.04762 B4 2.04792 0.00005 0.00025 -0.00017 0.00008 2.04799 B5 2.02367 0.00020 0.00078 -0.00056 0.00022 2.02389 B6 2.48911 0.00009 0.00056 -0.00042 0.00015 2.48926 B7 2.03475 -0.00091 -0.00392 0.00283 -0.00109 2.03366 B8 4.13212 0.00013 0.00141 -0.00119 0.00022 4.13233 B9 2.98963 -0.00003 0.00106 -0.00099 0.00007 2.98970 B10 2.04813 -0.00032 -0.00153 0.00110 -0.00042 2.04771 B11 2.84177 0.00002 -0.00005 0.00009 0.00003 2.84181 B12 2.03494 -0.00101 -0.00435 0.00314 -0.00121 2.03373 B13 2.48915 0.00008 0.00046 -0.00035 0.00012 2.48927 B14 2.03121 -0.00082 -0.00344 0.00249 -0.00095 2.03026 B15 2.02367 0.00019 0.00078 -0.00056 0.00022 2.02390 A1 2.65651 0.00001 0.00002 -0.00002 0.00000 2.65651 A2 1.56508 0.00001 0.00056 -0.00051 0.00005 1.56513 A3 2.36773 -0.00002 0.00083 -0.00083 0.00001 2.36774 A4 1.59824 -0.00002 -0.00023 0.00017 -0.00006 1.59818 A5 0.53545 -0.00002 0.00020 -0.00018 0.00001 0.53546 A6 2.09250 -0.00002 -0.00011 0.00008 -0.00003 2.09246 A7 2.39425 0.00014 -0.00041 0.00043 0.00001 2.39426 A8 1.90614 0.00004 -0.00050 0.00046 -0.00004 1.90610 A9 1.89274 0.00001 -0.00006 0.00009 0.00002 1.89276 A10 1.90612 0.00010 -0.00047 0.00044 -0.00003 1.90609 A11 2.03720 0.00003 0.00033 -0.00026 0.00007 2.03727 A12 2.14282 0.00001 -0.00057 0.00050 -0.00007 2.14275 A13 2.13101 0.00000 0.00004 -0.00005 -0.00001 2.13100 A14 2.12841 -0.00002 -0.00006 0.00004 -0.00002 2.12839 D1 2.77864 -0.00001 0.00211 -0.00202 0.00009 2.77873 D2 0.75305 -0.00001 0.00077 -0.00079 -0.00002 0.75304 D3 -0.49777 -0.00001 0.00071 -0.00067 0.00004 -0.49773 D4 2.51231 0.00002 -0.00129 0.00126 -0.00003 2.51227 D5 2.97998 0.00002 -0.00194 0.00188 -0.00006 2.97992 D6 1.38597 0.00003 -0.00224 0.00221 -0.00003 1.38594 D7 1.40315 0.00007 -0.00175 0.00173 -0.00002 1.40313 D8 1.11780 0.00000 0.00068 -0.00068 0.00000 1.11780 D9 -0.99265 -0.00006 0.00048 -0.00056 -0.00008 -0.99273 D10 -1.58160 0.00002 0.00019 -0.00014 0.00004 -1.58155 D11 1.40316 0.00008 -0.00171 0.00170 -0.00001 1.40314 D12 -2.99623 -0.00002 0.00179 -0.00173 0.00005 -2.99617 D13 0.15512 -0.00002 0.00235 -0.00227 0.00008 0.15520 Item Value Threshold Pt 40 Converged? Maximum Force 0.001308 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.001517 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in energy=-1.227609D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.478142( 1) 3 3 H 2 1.074570( 2) 1 152.207( 16) 4 4 H 1 1.083555( 3) 2 89.675( 17) 3 159.209( 30) 0 5 5 H 1 1.083751( 4) 2 135.661( 18) 3 43.146( 31) 0 6 6 H 2 1.070994( 5) 1 91.569( 19) 4 -28.518( 32) 0 7 7 C 2 1.317259( 6) 1 30.680( 20) 4 143.943( 33) 0 8 8 H 7 1.076166( 7) 2 119.889( 21) 1 170.737( 34) 0 9 9 H 1 2.186737( 8) 7 137.181( 22) 2 79.409( 35) 0 10 10 C 1 1.582079( 9) 7 109.212( 23) 2 80.393( 36) 0 11 11 H 10 1.083600( 10) 1 108.447( 24) 7 64.045( 37) 0 12 12 C 10 1.503820( 11) 1 109.211( 25) 7 -56.879( 38) 0 13 13 H 12 1.076204( 12) 10 116.727( 26) 1 -90.616( 39) 0 14 14 C 12 1.317265( 13) 10 122.770( 27) 1 80.394( 40) 0 15 15 H 14 1.074367( 14) 12 122.097( 28) 10 -171.668( 41) 0 16 16 H 14 1.071000( 15) 12 121.948( 29) 10 8.892( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.478142 3 1 0 0.501054 0.000000 3.428745 4 1 0 -1.012982 -0.384605 0.006139 5 1 0 0.552634 -0.517974 -0.775123 6 1 0 -1.060872 0.143945 2.507466 7 6 0 0.648400 -0.176977 1.345257 8 1 0 1.715942 -0.312678 1.353896 9 1 0 -0.542652 1.662526 -1.312765 10 6 0 -0.051760 1.541033 -0.354277 11 1 0 0.964353 1.905800 -0.447271 12 6 0 -0.786767 2.274440 0.733544 13 1 0 -1.850268 2.383907 0.610267 14 6 0 -0.219158 2.616873 1.871853 15 1 0 -0.783027 3.021760 2.691842 16 1 0 0.834974 2.516319 2.032281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.478142 0.000000 3 H 3.465162 1.074570 0.000000 4 H 1.083555 2.699046 3.762241 0.000000 5 H 1.083751 3.340274 4.235972 1.754796 0.000000 6 H 2.726455 1.070994 1.819090 2.557009 3.717112 7 C 1.503815 1.317259 2.096176 2.143953 2.149758 8 H 2.207999 2.075127 2.424607 3.044445 2.434780 9 H 2.186737 4.174858 5.131787 2.480215 2.498658 10 C 1.582079 3.224912 4.122092 2.182185 2.186758 11 H 2.182224 3.622167 4.343987 3.059639 2.480258 12 C 2.515982 2.972490 3.754420 2.766010 3.444944 13 H 3.078787 3.549008 4.376705 2.954772 4.014244 14 C 3.224886 2.695114 3.129000 3.622142 4.174854 15 H 4.121915 3.128871 3.364956 4.343870 5.131623 16 H 3.340540 2.688463 2.897149 3.991935 4.143448 6 7 8 9 10 6 H 0.000000 7 C 2.091729 0.000000 8 H 3.041368 1.076166 0.000000 9 H 4.143526 3.444918 4.014195 0.000000 10 C 3.340619 2.515989 3.078777 1.083714 0.000000 11 H 3.992010 2.766034 2.954781 1.754801 1.083600 12 C 2.785847 2.905743 3.652611 2.149747 1.503820 13 H 3.039727 3.652627 4.532373 2.434811 2.208034 14 C 2.688468 2.972467 3.548966 3.340243 2.478126 15 H 2.897070 3.754224 4.376463 4.235821 3.464988 16 H 3.073791 2.785795 3.039660 3.717008 2.726378 11 12 13 14 15 11 H 0.000000 12 C 2.143978 0.000000 13 H 3.044514 1.076204 0.000000 14 C 2.699011 1.317265 2.075185 0.000000 15 H 3.762012 2.096051 2.424626 1.074367 0.000000 16 H 2.556883 2.091713 3.041411 1.071000 1.818906 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2067 C2-C1-H4= 89.6754 C2-C1-H5=135.6614 H4-C1-H5=108.1268 C1-C2-H6= 91.569 H3-C2-H6=115.9543 C1-C2-C7= 30.6798 H3-C2-C7=122.0929 H6-C2-C7=121.9506 C2-C7-H8=119.8894 C2-C1-H9=126.8936 H4-C1-H9= 92.3651 H5-C1-H9= 93.471 C2-C1-C10=102.94 H4-C1-C10=108.4467 H5-C1-C10=108.788 H9-C1-C10= 27.9809 C1-C10-H11=108.4472 C1-C10-C12=109.211 H11-C10-C12=110.8688 C10-C12-H13=116.7268 C10-C12-C14=122.7703 H13-C12-C14=119.8914 C12-C14-H15=122.0972 C12-C14-H16=121.9479 H15-C14-H16=115.9527 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761881 1.220422 0.212420 2 6 0 -1.314239 -1.193853 0.298237 3 1 0 -1.676310 -2.102576 -0.146544 4 1 0 -0.816380 1.265023 1.293684 5 1 0 -1.235242 2.110186 -0.186033 6 1 0 -0.869260 -1.291305 1.267528 7 6 0 -1.420249 -0.028227 -0.306123 8 1 0 -1.868042 0.030634 -1.282929 9 1 0 1.235568 2.109981 0.185975 10 6 0 0.762087 1.220303 -0.212427 11 1 0 0.816605 1.264848 -1.293737 12 6 0 1.420255 -0.028444 0.306151 13 1 0 1.868054 0.030366 1.283000 14 6 0 1.314043 -1.194048 -0.298227 15 1 0 1.675872 -2.102707 0.146391 16 1 0 0.869040 -1.291363 -1.267527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5968826 3.6637190 2.3300151 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2770969887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.674713146 A.U. after 8 cycles Convg = 0.2863D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.26D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001064255 0.001657097 0.001044681 2 6 0.003169456 -0.014556379 0.003060653 3 1 0.000194041 -0.002224978 -0.000165851 4 1 -0.000077610 0.000215504 0.000231914 5 1 -0.000255087 0.000021024 0.000024423 6 1 0.000248045 -0.000832335 0.000452247 7 6 0.001286195 -0.002864748 0.000055003 8 1 -0.000181489 -0.000465090 -0.000229315 9 1 0.000240582 -0.000001892 0.000026288 10 6 0.001002615 -0.001013642 0.001751192 11 1 0.000029570 -0.000103827 0.000309650 12 6 -0.001259538 0.002586370 -0.001280959 13 1 0.000230939 0.000320835 -0.000390186 14 6 -0.003063821 0.014335857 -0.003898067 15 1 -0.000232843 0.001984458 -0.001016415 16 1 -0.000266799 0.000941746 0.000024743 ------------------------------------------------------------------- Cartesian Forces: Max 0.014556379 RMS 0.003240876 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.010541( 1) 3 H 2 -0.000056( 2) 1 -0.000506( 16) 4 H 1 -0.000003( 3) 2 -0.000475( 17) 3 -0.002334( 30) 0 5 H 1 -0.000158( 4) 2 0.000259( 18) 3 0.000228( 31) 0 6 H 2 -0.000345( 5) 1 0.000935( 19) 4 0.001601( 32) 0 7 C 2 -0.012720( 6) 1 -0.018737( 20) 4 0.001202( 33) 0 8 H 7 -0.000123( 7) 2 0.000544( 21) 1 0.000818( 34) 0 9 H 1 -0.000077( 8) 7 -0.000432( 22) 2 0.000574( 35) 0 10 C 1 0.019682( 9) 7 0.086508( 23) 2 0.032484( 36) 0 11 H 10 -0.000034( 10) 1 -0.000347( 24) 7 -0.000541( 37) 0 12 C 10 0.007335( 11) 1 0.085963( 25) 7 -0.019305( 38) 0 13 H 12 -0.000151( 12) 10 -0.000389( 26) 1 -0.000907( 39) 0 14 C 12 -0.001274( 13) 10 0.024128( 27) 1 0.034754( 40) 0 15 H 14 0.000094( 14) 12 -0.001229( 28) 10 -0.003709( 41) 0 16 H 14 -0.000347( 15) 12 0.000799( 29) 10 0.001418( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.086508170 RMS 0.021375320 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 40 Step number 17 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28602 B2 0.00099 0.39405 B3 0.00151 -0.00009 0.37189 B4 0.00688 0.00027 0.00405 0.37184 B5 -0.00189 0.00328 0.00065 -0.00015 0.40322 B6 -0.18105 0.00365 0.00428 -0.00716 0.00877 B7 0.00010 0.00126 -0.00028 0.00118 -0.00014 B8 0.00079 0.00010 0.00042 0.00060 0.00010 B9 0.03033 0.00051 0.00566 0.00488 -0.00324 B10 -0.00005 0.00004 -0.00091 0.00083 -0.00003 B11 -0.00589 0.00007 0.00013 -0.00066 0.00078 B12 -0.00008 -0.00005 0.00040 0.00008 0.00007 B13 0.00385 -0.00019 0.00037 -0.00009 0.00163 B14 0.00012 0.00013 0.00004 0.00003 0.00023 B15 0.00081 0.00023 -0.00003 -0.00002 -0.00011 A1 0.00907 0.00070 0.00097 0.00109 -0.02128 A2 0.00988 -0.00092 -0.00359 -0.01633 0.00221 A3 0.08000 0.00218 -0.00714 0.00070 -0.00016 A4 0.00035 -0.02270 0.00136 -0.00060 -0.00097 A5 0.42733 -0.03499 0.02880 -0.00798 0.03609 A6 -0.00658 -0.00182 -0.00398 0.00118 0.00529 A7 -0.00687 -0.00026 0.00309 0.00272 -0.00054 A8 0.07305 0.00148 -0.01161 -0.01212 -0.00780 A9 -0.00220 0.00014 0.00393 -0.00066 -0.00024 A10 0.03102 0.00195 -0.00321 0.00555 -0.01215 A11 0.00024 0.00014 0.00107 -0.00012 0.00005 A12 -0.00111 0.00060 -0.00010 0.00032 0.00093 A13 0.00014 -0.00008 0.00006 0.00002 -0.00011 A14 0.00032 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00285 0.00045 0.01358 0.00399 -0.00229 D2 0.00360 -0.00011 -0.01435 -0.00416 0.00040 D3 0.01075 0.00173 -0.00220 -0.00051 -0.00805 D4 -0.00614 -0.00229 -0.00727 0.01083 0.01131 D5 -0.00294 -0.00043 -0.00012 0.00052 0.00080 D6 -0.00016 -0.00006 -0.00066 -0.00007 -0.00015 D7 0.04825 0.00190 0.01319 -0.01407 -0.01576 D8 -0.00147 -0.00003 0.00064 0.00015 -0.00010 D9 0.00004 0.00070 -0.00158 0.00063 -0.00506 D10 0.00053 0.00014 -0.00056 0.00024 -0.00054 D11 0.00076 0.00075 -0.00103 -0.00037 -0.00318 D12 -0.00042 -0.00016 0.00001 0.00037 -0.00061 D13 0.00069 0.00031 0.00011 0.00017 0.00022 B6 B7 B8 B9 B10 B6 0.85292 B7 0.01252 0.38795 B8 -0.00005 0.00036 0.22469 B9 -0.03127 0.00030 -0.10900 0.34084 B10 0.00062 0.00040 -0.00040 0.00902 0.37179 B11 0.00824 -0.00021 -0.00556 0.04121 0.00501 B12 -0.00012 -0.00006 0.00089 0.00032 -0.00028 B13 -0.00310 -0.00004 -0.00039 -0.00542 0.00141 B14 -0.00034 -0.00005 -0.00034 0.00128 -0.00009 B15 0.00099 0.00007 0.00007 -0.00329 0.00065 A1 0.02855 -0.00215 0.00006 -0.00043 0.00006 A2 0.02687 0.00451 0.00041 -0.00966 -0.00026 A3 -0.09285 -0.00110 0.00191 -0.02972 0.00006 A4 0.04036 0.00533 0.00012 0.00519 -0.00022 A5 -0.14369 0.05023 0.00012 0.01818 0.00162 A6 0.01378 0.00454 -0.00039 0.00011 -0.00097 A7 0.00142 -0.00112 0.63680 -0.19882 0.02485 A8 -0.07038 0.00248 -0.61949 0.33958 -0.03023 A9 0.00056 0.00091 0.00357 0.03105 -0.00316 A10 -0.03274 -0.00020 0.00654 0.18700 -0.00891 A11 0.00009 0.00002 0.00054 -0.00111 0.00391 A12 0.00213 0.00060 -0.00269 0.04340 -0.00467 A13 -0.00042 0.00024 -0.00002 0.00096 0.00070 A14 -0.00090 0.00030 0.00003 0.00398 0.00153 D1 0.00273 0.00034 0.00223 -0.02166 0.00049 D2 -0.00019 -0.00064 -0.00163 0.02257 -0.00048 D3 -0.01225 -0.00094 0.00099 0.01016 0.00014 D4 0.02361 0.00186 0.00017 -0.03467 -0.00461 D5 0.00161 0.00282 -0.00042 -0.00026 0.00068 D6 0.00004 0.00042 -0.02411 0.01431 -0.02706 D7 -0.04921 -0.00077 0.02356 0.04948 0.02959 D8 0.00072 0.00003 0.00744 -0.02205 -0.00422 D9 0.01024 0.00017 -0.01254 -0.00639 -0.01458 D10 -0.00091 0.00008 -0.00004 0.00033 0.00066 D11 0.00014 0.00056 -0.00041 0.05892 -0.00065 D12 0.00131 0.00006 0.00051 0.00192 -0.00151 D13 -0.00138 0.00038 0.00022 0.00936 -0.00177 B11 B12 B13 B14 B15 B11 0.31761 B12 0.00464 0.38787 B13 0.01783 0.00741 0.72935 B14 -0.00047 0.00126 0.00605 0.39452 B15 -0.00003 -0.00014 0.00526 0.00328 0.40320 A1 0.00009 0.00023 -0.00035 -0.00005 0.00001 A2 -0.00017 -0.00018 -0.00106 -0.00007 -0.00005 A3 -0.00256 -0.00042 -0.00159 -0.00019 -0.00031 A4 0.00049 0.00033 -0.00087 -0.00022 -0.00008 A5 -0.00930 -0.00123 0.00593 -0.00060 0.00044 A6 0.00016 -0.00003 -0.00073 -0.00017 0.00005 A7 0.05355 0.00311 0.00667 0.00324 -0.00118 A8 -0.03196 -0.00420 -0.00657 -0.00147 -0.01108 A9 -0.02703 -0.00228 0.00329 0.00032 -0.00146 A10 0.01020 -0.00049 -0.01161 0.00037 -0.00941 A11 0.03538 -0.00400 -0.04245 0.00172 -0.00509 A12 0.06271 -0.02504 0.00563 0.00814 -0.01523 A13 0.00549 -0.00222 0.04011 0.00080 -0.02166 A14 -0.00120 0.00539 0.04164 -0.02277 -0.00034 D1 -0.00179 -0.00055 -0.00064 -0.00019 -0.00045 D2 0.00168 0.00061 0.00103 0.00010 0.00011 D3 0.00114 0.00043 -0.00138 0.00038 0.00026 D4 0.00475 -0.00076 0.00131 -0.00032 0.00044 D5 -0.00049 -0.00008 0.00055 -0.00011 0.00052 D6 0.04786 -0.00203 0.01016 0.00194 0.00041 D7 -0.05518 0.00255 -0.00881 -0.00112 -0.00458 D8 0.03473 0.00388 -0.00159 -0.00082 0.00183 D9 -0.00115 -0.00530 0.01768 0.00292 -0.00661 D10 0.00630 -0.00349 -0.00340 0.00069 -0.00153 D11 0.02186 0.00248 0.01271 0.00070 -0.01353 D12 0.00086 -0.00024 -0.00002 0.00051 -0.00053 D13 0.00764 -0.00044 0.00078 -0.00005 -0.00688 A1 A2 A3 A4 A5 A1 0.26893 A2 0.00084 0.27348 A3 0.00594 0.03524 0.27880 A4 0.11806 0.00115 -0.00089 0.27649 A5 -0.17254 0.19426 -0.07533 0.14646 2.49589 A6 -0.00354 -0.01999 0.00659 0.01814 -0.27272 A7 -0.00056 -0.00008 -0.00770 -0.00019 -0.01193 A8 0.00084 0.02687 0.07489 0.01477 0.01976 A9 0.00020 -0.00759 0.00635 -0.00043 -0.01151 A10 0.00044 0.00760 -0.02298 0.01761 -0.07432 A11 0.00013 -0.00090 0.00018 0.00031 -0.00301 A12 0.00105 -0.00099 -0.00248 0.00004 -0.01038 A13 0.00046 -0.00004 -0.00059 -0.00008 -0.00163 A14 -0.00023 -0.00003 -0.00009 -0.00057 0.00053 D1 0.00444 -0.07842 -0.00364 0.00685 -0.01923 D2 0.00131 0.07697 0.00131 0.00082 0.00464 D3 -0.00469 -0.00214 -0.00268 -0.00635 -0.00256 D4 0.00023 0.09209 -0.02784 -0.00124 0.11751 D5 -0.00563 -0.00060 0.00083 0.00109 0.01217 D6 -0.00009 -0.00212 0.00204 -0.00013 0.00382 D7 -0.00188 -0.01996 0.09204 0.01737 -0.08278 D8 -0.00003 0.00266 -0.00003 -0.00018 -0.00049 D9 -0.00291 0.00442 -0.00469 0.00231 0.00271 D10 -0.00044 0.00008 -0.00091 -0.00025 -0.00054 D11 -0.00060 0.00014 -0.00077 0.00389 -0.01848 D12 -0.00001 0.00025 -0.00177 0.00087 0.00132 D13 -0.00010 -0.00055 -0.00160 -0.00025 0.00343 A6 A7 A8 A9 A10 A6 0.29753 A7 0.00212 3.58880 A8 -0.00240 -3.63071 4.52138 A9 -0.00134 -0.07198 0.05262 0.27017 A10 -0.00038 -0.10008 0.55085 0.04763 0.83641 A11 0.00018 -0.00919 0.00763 -0.01297 -0.00932 A12 -0.00144 0.04808 0.04876 0.00793 0.06525 A13 0.00001 0.00658 -0.00651 0.00030 0.00014 A14 -0.00027 -0.00347 0.01743 0.00016 0.01106 D1 0.00028 -0.00816 0.06514 0.00397 -0.01490 D2 0.00037 0.00670 -0.05678 -0.00419 0.01492 D3 0.00094 -0.00315 0.05099 0.00078 0.04780 D4 -0.01048 0.00005 -0.01526 -0.03331 -0.02405 D5 -0.00756 0.00038 -0.01014 0.00070 -0.00375 D6 -0.00184 -0.04644 0.05463 0.09112 -0.10679 D7 -0.00071 0.04578 0.16196 -0.06274 0.27609 D8 0.00055 -0.13473 0.14412 -0.01188 -0.06844 D9 0.00055 0.15880 -0.24729 0.07364 -0.08994 D10 0.00002 -0.00403 0.00756 -0.00502 0.00783 D11 -0.00031 -0.00939 0.20567 -0.00123 0.19913 D12 0.00031 -0.00520 0.00401 0.00250 0.01676 D13 0.00012 -0.00393 0.04391 0.00317 0.04469 A11 A12 A13 A14 D1 A11 0.29638 A12 0.15263 0.40630 A13 0.00328 0.02581 0.27192 A14 -0.01829 -0.01311 0.11944 0.27669 D1 -0.00146 -0.00057 -0.00023 0.00049 0.15273 D2 0.00128 0.00027 0.00033 -0.00002 -0.12439 D3 -0.00005 -0.00106 -0.00014 -0.00019 -0.01002 D4 0.00024 0.00179 0.00026 0.00021 -0.07601 D5 0.00012 -0.00108 0.00040 0.00023 0.01722 D6 -0.00668 0.03507 0.00646 0.00050 -0.00034 D7 0.00573 -0.02096 -0.00779 0.00117 0.07843 D8 0.01621 -0.00064 0.00039 0.00132 0.00148 D9 -0.02356 0.03042 0.00147 -0.00009 0.00074 D10 0.01446 0.01569 0.00022 0.00036 -0.00022 D11 -0.00900 0.06123 -0.00196 0.01319 0.00186 D12 0.00383 -0.00022 -0.00427 -0.00074 -0.00077 D13 0.00521 0.01696 0.00119 0.00452 -0.00111 D2 D3 D4 D5 D6 D2 0.12398 D3 0.00005 0.14164 D4 0.05657 -0.13492 0.41193 D5 -0.00022 0.04860 -0.06888 0.09526 D6 0.00026 -0.00017 0.00058 0.00075 0.50678 D7 -0.07778 0.05154 -0.27913 -0.00311 -0.51055 D8 -0.00140 -0.00045 -0.00100 -0.00003 0.15915 D9 -0.00049 0.01632 -0.01936 -0.00107 0.18040 D10 0.00028 -0.00072 0.00147 -0.00070 -0.00140 D11 -0.00145 0.01956 -0.01993 -0.00226 0.00236 D12 0.00117 -0.00024 0.00138 -0.00020 -0.00606 D13 0.00102 -0.00058 0.00117 0.00060 -0.00210 D7 D8 D9 D10 D11 D7 0.91228 D8 -0.15691 0.24102 D9 -0.15363 -0.12506 0.28676 D10 0.00345 0.00209 -0.00178 0.10241 D11 0.09060 0.00535 0.02068 -0.09603 0.24444 D12 0.00488 -0.00208 -0.00107 -0.03205 0.03220 D13 0.01695 -0.00097 0.01318 -0.04223 0.08537 D12 D13 D12 0.08993 D13 -0.01475 0.10160 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 96.05990 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68301 0.00004 -0.00068 0.00092 0.00024 4.68325 B2 2.03064 -0.00057 0.00141 -0.00452 -0.00311 2.02754 B3 2.04762 -0.00007 0.00021 -0.00071 -0.00050 2.04712 B4 2.04799 0.00002 -0.00009 0.00025 0.00015 2.04814 B5 2.02389 0.00008 -0.00023 0.00070 0.00047 2.02435 B6 2.48926 0.00003 -0.00007 0.00034 0.00027 2.48953 B7 2.03366 -0.00038 0.00099 -0.00320 -0.00221 2.03145 B8 4.13233 0.00005 0.00056 -0.00023 0.00033 4.13266 B9 2.98970 -0.00003 0.00091 -0.00091 0.00000 2.98970 B10 2.04771 -0.00013 0.00036 -0.00120 -0.00084 2.04687 B11 2.84181 0.00001 -0.00023 0.00033 0.00009 2.84190 B12 2.03373 -0.00043 0.00110 -0.00355 -0.00245 2.03128 B13 2.48927 0.00003 -0.00004 0.00026 0.00021 2.48949 B14 2.03026 -0.00035 0.00087 -0.00282 -0.00195 2.02831 B15 2.02390 0.00008 -0.00023 0.00069 0.00046 2.02436 A1 2.65651 0.00001 0.00001 0.00002 0.00003 2.65653 A2 1.56513 0.00001 0.00042 -0.00038 0.00004 1.56517 A3 2.36774 -0.00001 0.00092 -0.00099 -0.00007 2.36767 A4 1.59818 -0.00001 0.00006 -0.00020 -0.00014 1.59804 A5 0.53546 -0.00001 0.00016 -0.00016 0.00000 0.53547 A6 2.09246 -0.00001 0.00003 -0.00010 -0.00006 2.09240 A7 2.39426 0.00005 -0.00054 0.00062 0.00008 2.39434 A8 1.90610 0.00001 -0.00040 0.00037 -0.00003 1.90608 A9 1.89276 0.00000 -0.00019 0.00025 0.00006 1.89282 A10 1.90609 0.00003 -0.00040 0.00039 -0.00001 1.90608 A11 2.03727 0.00001 0.00004 0.00008 0.00012 2.03739 A12 2.14275 0.00001 -0.00030 0.00020 -0.00010 2.14265 A13 2.13100 0.00000 0.00009 -0.00010 -0.00001 2.13099 A14 2.12839 -0.00001 0.00003 -0.00008 -0.00005 2.12834 D1 2.77873 0.00000 0.00195 -0.00191 0.00004 2.77877 D2 0.75304 0.00000 0.00089 -0.00091 -0.00001 0.75302 D3 -0.49773 -0.00001 0.00062 -0.00063 -0.00001 -0.49773 D4 2.51227 0.00001 -0.00132 0.00138 0.00006 2.51233 D5 2.97992 0.00001 -0.00195 0.00202 0.00007 2.98000 D6 1.38594 0.00000 -0.00244 0.00261 0.00018 1.38612 D7 1.40313 0.00002 -0.00190 0.00203 0.00013 1.40326 D8 1.11780 0.00001 0.00080 -0.00088 -0.00009 1.11771 D9 -0.99273 0.00000 0.00097 -0.00122 -0.00025 -0.99298 D10 -1.58155 0.00000 -0.00001 0.00010 0.00009 -1.58146 D11 1.40314 0.00002 -0.00190 0.00206 0.00015 1.40330 D12 -2.99617 -0.00001 0.00178 -0.00182 -0.00004 -2.99622 D13 0.15520 -0.00002 0.00231 -0.00241 -0.00009 0.15511 Item Value Threshold Pt 40 Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.003107 0.001800 NO RMS Displacement 0.000790 0.001200 YES Predicted change in energy=-5.091849D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.478271( 1) 3 3 H 2 1.072926( 2) 1 152.208( 16) 4 4 H 1 1.083292( 3) 2 89.678( 17) 3 159.212( 30) 0 5 5 H 1 1.083831( 4) 2 135.657( 18) 3 43.145( 31) 0 6 6 H 2 1.071242( 5) 1 91.561( 19) 4 -28.518( 32) 0 7 7 C 2 1.317403( 6) 1 30.680( 20) 4 143.946( 33) 0 8 8 H 7 1.074999( 7) 2 119.886( 21) 1 170.741( 34) 0 9 9 H 1 2.186910( 8) 7 137.185( 22) 2 79.419( 35) 0 10 10 C 1 1.582079( 9) 7 109.210( 23) 2 80.401( 36) 0 11 11 H 10 1.083157( 10) 1 108.451( 24) 7 64.040( 37) 0 12 12 C 10 1.503868( 11) 1 109.210( 25) 7 -56.893( 38) 0 13 13 H 12 1.074909( 12) 10 116.734( 26) 1 -90.611( 39) 0 14 14 C 12 1.317379( 13) 10 122.765( 27) 1 80.403( 40) 0 15 15 H 14 1.073336( 14) 12 122.097( 28) 10 -171.671( 41) 0 16 16 H 14 1.071245( 15) 12 121.945( 29) 10 8.887( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.478271 3 1 0 0.500264 0.000000 3.427433 4 1 0 -1.012750 -0.384474 0.006097 5 1 0 0.552722 -0.518041 -0.775126 6 1 0 -1.061115 0.144027 2.507456 7 6 0 0.648479 -0.176986 1.345266 8 1 0 1.714856 -0.312582 1.353973 9 1 0 -0.542608 1.662540 -1.313055 10 6 0 -0.051607 1.541031 -0.354306 11 1 0 0.964104 1.905615 -0.447253 12 6 0 -0.786803 2.274498 0.733413 13 1 0 -1.849016 2.383877 0.610245 14 6 0 -0.219179 2.617028 1.871817 15 1 0 -0.782539 3.021589 2.690966 16 1 0 0.835186 2.516384 2.032290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.478271 0.000000 3 H 3.463749 1.072926 0.000000 4 H 1.083292 2.699098 3.760661 0.000000 5 H 1.083831 3.340429 4.234693 1.754666 0.000000 6 H 2.726545 1.071242 1.817967 2.557039 3.717277 7 C 1.503858 1.317403 2.094925 2.143853 2.149779 8 H 2.207189 2.074244 2.423258 3.043316 2.434303 9 H 2.186910 4.175239 5.130677 2.480214 2.498809 10 C 1.582079 3.225049 4.120788 2.182031 2.186797 11 H 2.181949 3.622094 4.342777 3.059083 2.480090 12 C 2.516008 2.972698 3.753349 2.765894 3.445039 13 H 3.078007 3.548415 4.374761 2.954336 4.013568 14 C 3.224992 2.695304 3.128318 3.622110 4.175021 15 H 4.121125 3.128515 3.364219 4.343131 5.130858 16 H 3.340647 2.688609 2.896685 3.991904 4.143562 6 7 8 9 10 6 H 0.000000 7 C 2.091996 0.000000 8 H 3.040564 1.074999 0.000000 9 H 4.143795 3.445173 4.013762 0.000000 10 C 3.340720 2.515999 3.078066 1.083995 0.000000 11 H 3.991869 2.765859 2.954394 1.754674 1.083157 12 C 2.785926 2.905886 3.651901 2.149920 1.503868 13 H 3.039264 3.651815 4.530475 2.434361 2.207131 14 C 2.688610 2.972642 3.548418 3.340519 2.478200 15 H 2.896834 3.753613 4.375070 4.235183 3.464102 16 H 3.074055 2.785875 3.039240 3.717351 2.726455 11 12 13 14 15 11 H 0.000000 12 C 2.143764 0.000000 13 H 3.043137 1.074909 0.000000 14 C 2.698954 1.317379 2.074196 0.000000 15 H 3.760929 2.095276 2.423520 1.073336 0.000000 16 H 2.556911 2.091994 3.040511 1.071245 1.818275 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2081 C2-C1-H4= 89.6775 C2-C1-H5=135.6574 H4-C1-H5=108.1285 C1-C2-H6= 91.5612 H3-C2-H6=115.9605 C1-C2-C7= 30.6801 H3-C2-C7=122.094 H6-C2-C7=121.9433 C2-C7-H8=119.8858 C2-C1-H9=126.8997 H4-C1-H9= 92.3631 H5-C1-H9= 93.4683 C2-C1-C10=102.9411 H4-C1-C10=108.4495 H5-C1-C10=108.7865 H9-C1-C10= 27.9868 C1-C10-H11=108.4508 C1-C10-C12=109.2101 H11-C10-C12=110.875 C10-C12-H13=116.7339 C10-C12-C14=122.7646 H13-C12-C14=119.8905 C12-C14-H15=122.0966 C12-C14-H16=121.945 H15-C14-H16=115.9562 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761950 1.220352 0.212398 2 6 0 -1.314321 -1.194058 0.298078 3 1 0 -1.675769 -2.101394 -0.146070 4 1 0 -0.816516 1.264939 1.293395 5 1 0 -1.235362 2.110145 -0.186149 6 1 0 -0.869275 -1.291426 1.267622 7 6 0 -1.420277 -0.028292 -0.306334 8 1 0 -1.867524 0.030464 -1.282111 9 1 0 1.235556 2.110216 0.186160 10 6 0 0.762027 1.220298 -0.212415 11 1 0 0.816613 1.264858 -1.293278 12 6 0 1.420282 -0.028378 0.306362 13 1 0 1.867473 0.030364 1.282067 14 6 0 1.314220 -1.194079 -0.298104 15 1 0 1.675738 -2.101839 0.146111 16 1 0 0.869169 -1.291384 -1.267655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5972207 3.6637340 2.3300015 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2919981489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.674716005 A.U. after 8 cycles Convg = 0.6347D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.53D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000855722 0.001688115 0.001024947 2 6 0.002505108 -0.014539554 0.001862514 3 1 0.000762841 -0.002228733 0.000921692 4 1 -0.000243640 0.000150714 0.000237265 5 1 -0.000283572 0.000046447 0.000054096 6 1 0.000424575 -0.000860848 0.000430066 7 6 0.000336562 -0.002731079 0.000176399 8 1 0.000671168 -0.000575475 -0.000233304 9 1 0.000325935 -0.000026761 0.000190077 10 6 0.000621629 -0.001080063 0.001622099 11 1 0.000312810 0.000001118 0.000287275 12 6 -0.000254118 0.002514820 -0.001070003 13 1 -0.000706905 0.000415703 -0.000508617 14 6 -0.002538761 0.013990734 -0.004552965 15 1 -0.000633779 0.002277532 -0.000427178 16 1 -0.000444132 0.000957331 -0.000014363 ------------------------------------------------------------------- Cartesian Forces: Max 0.014539554 RMS 0.003177778 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.010523( 1) 3 H 2 0.001171( 2) 1 -0.000497( 16) 4 H 1 0.000176( 3) 2 -0.000484( 17) 3 -0.002336( 30) 0 5 H 1 -0.000206( 4) 2 0.000272( 18) 3 0.000229( 31) 0 6 H 2 -0.000525( 5) 1 0.000900( 19) 4 0.001611( 32) 0 7 C 2 -0.012867( 6) 1 -0.018814( 20) 4 0.001191( 33) 0 8 H 7 0.000736( 7) 2 0.000566( 21) 1 0.000819( 34) 0 9 H 1 -0.000215( 8) 7 -0.000947( 22) 2 0.000590( 35) 0 10 C 1 0.019745( 9) 7 0.087002( 23) 2 0.032468( 36) 0 11 H 10 0.000269( 10) 1 -0.000342( 24) 7 -0.000549( 37) 0 12 C 10 0.007314( 11) 1 0.085940( 25) 7 -0.019290( 38) 0 13 H 12 0.000799( 12) 10 -0.000407( 26) 1 -0.000911( 39) 0 14 C 12 -0.001395( 13) 10 0.024096( 27) 1 0.034759( 40) 0 15 H 14 0.000865( 14) 12 -0.001220( 28) 10 -0.003710( 41) 0 16 H 14 -0.000529( 15) 12 0.000776( 29) 10 0.001424( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.087001515 RMS 0.021426590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 40 Step number 18 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28595 B2 0.00100 0.39790 B3 0.00150 -0.00009 0.37247 B4 0.00688 0.00027 0.00405 0.37166 B5 -0.00189 0.00327 0.00065 -0.00015 0.40262 B6 -0.18099 0.00361 0.00429 -0.00716 0.00878 B7 0.00009 0.00125 -0.00028 0.00118 -0.00014 B8 0.00079 0.00010 0.00042 0.00060 0.00010 B9 0.03032 0.00051 0.00566 0.00489 -0.00324 B10 -0.00005 0.00004 -0.00091 0.00083 -0.00003 B11 -0.00589 0.00007 0.00013 -0.00066 0.00078 B12 -0.00008 -0.00005 0.00040 0.00008 0.00007 B13 0.00385 -0.00019 0.00037 -0.00009 0.00163 B14 0.00012 0.00013 0.00004 0.00003 0.00023 B15 0.00081 0.00023 -0.00003 -0.00002 -0.00011 A1 0.00907 0.00071 0.00097 0.00110 -0.02135 A2 0.00988 -0.00092 -0.00359 -0.01634 0.00222 A3 0.07999 0.00217 -0.00714 0.00071 -0.00016 A4 0.00035 -0.02266 0.00136 -0.00060 -0.00104 A5 0.42732 -0.03495 0.02879 -0.00797 0.03609 A6 -0.00660 -0.00182 -0.00398 0.00117 0.00530 A7 -0.00687 -0.00026 0.00309 0.00272 -0.00054 A8 0.07301 0.00149 -0.01161 -0.01212 -0.00780 A9 -0.00220 0.00014 0.00392 -0.00066 -0.00024 A10 0.03101 0.00195 -0.00320 0.00555 -0.01215 A11 0.00024 0.00014 0.00107 -0.00012 0.00005 A12 -0.00111 0.00060 -0.00010 0.00032 0.00093 A13 0.00014 -0.00008 0.00006 0.00002 -0.00011 A14 0.00032 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00285 0.00045 0.01358 0.00400 -0.00230 D2 0.00359 -0.00011 -0.01435 -0.00416 0.00040 D3 0.01075 0.00173 -0.00220 -0.00051 -0.00805 D4 -0.00615 -0.00229 -0.00727 0.01083 0.01132 D5 -0.00293 -0.00043 -0.00012 0.00052 0.00080 D6 -0.00016 -0.00006 -0.00066 -0.00007 -0.00015 D7 0.04825 0.00190 0.01319 -0.01407 -0.01576 D8 -0.00147 -0.00003 0.00064 0.00015 -0.00010 D9 0.00004 0.00070 -0.00158 0.00063 -0.00506 D10 0.00053 0.00014 -0.00056 0.00024 -0.00054 D11 0.00076 0.00075 -0.00103 -0.00037 -0.00318 D12 -0.00042 -0.00016 0.00001 0.00037 -0.00061 D13 0.00069 0.00031 0.00011 0.00018 0.00022 B6 B7 B8 B9 B10 B6 0.85234 B7 0.01249 0.39066 B8 -0.00005 0.00036 0.22440 B9 -0.03127 0.00030 -0.10889 0.34082 B10 0.00062 0.00040 -0.00040 0.00901 0.37277 B11 0.00823 -0.00021 -0.00555 0.04119 0.00500 B12 -0.00011 -0.00006 0.00089 0.00032 -0.00028 B13 -0.00310 -0.00004 -0.00039 -0.00541 0.00141 B14 -0.00035 -0.00005 -0.00034 0.00128 -0.00009 B15 0.00099 0.00007 0.00007 -0.00328 0.00065 A1 0.02857 -0.00215 0.00006 -0.00043 0.00006 A2 0.02687 0.00451 0.00041 -0.00966 -0.00026 A3 -0.09285 -0.00110 0.00191 -0.02972 0.00006 A4 0.04036 0.00533 0.00012 0.00519 -0.00021 A5 -0.14363 0.05015 0.00012 0.01819 0.00162 A6 0.01380 0.00455 -0.00039 0.00010 -0.00096 A7 0.00142 -0.00112 0.63557 -0.19798 0.02484 A8 -0.07034 0.00248 -0.61825 0.33866 -0.03021 A9 0.00056 0.00091 0.00356 0.03107 -0.00316 A10 -0.03272 -0.00020 0.00653 0.18694 -0.00890 A11 0.00009 0.00002 0.00054 -0.00111 0.00391 A12 0.00213 0.00060 -0.00268 0.04339 -0.00467 A13 -0.00042 0.00024 -0.00002 0.00096 0.00069 A14 -0.00090 0.00030 0.00003 0.00398 0.00153 D1 0.00273 0.00034 0.00223 -0.02166 0.00049 D2 -0.00019 -0.00064 -0.00163 0.02257 -0.00048 D3 -0.01224 -0.00094 0.00099 0.01016 0.00014 D4 0.02361 0.00185 0.00017 -0.03468 -0.00460 D5 0.00161 0.00282 -0.00042 -0.00025 0.00068 D6 0.00004 0.00042 -0.02403 0.01426 -0.02703 D7 -0.04921 -0.00077 0.02348 0.04952 0.02956 D8 0.00072 0.00003 0.00742 -0.02204 -0.00422 D9 0.01023 0.00017 -0.01252 -0.00640 -0.01457 D10 -0.00091 0.00008 -0.00004 0.00033 0.00066 D11 0.00014 0.00056 -0.00041 0.05891 -0.00065 D12 0.00131 0.00006 0.00051 0.00192 -0.00151 D13 -0.00138 0.00038 0.00022 0.00937 -0.00177 B11 B12 B13 B14 B15 B11 0.31755 B12 0.00462 0.39087 B13 0.01783 0.00739 0.72892 B14 -0.00047 0.00125 0.00603 0.39694 B15 -0.00003 -0.00014 0.00527 0.00328 0.40262 A1 0.00009 0.00023 -0.00035 -0.00005 0.00001 A2 -0.00017 -0.00018 -0.00106 -0.00007 -0.00005 A3 -0.00256 -0.00042 -0.00159 -0.00019 -0.00031 A4 0.00049 0.00033 -0.00087 -0.00022 -0.00008 A5 -0.00930 -0.00123 0.00593 -0.00061 0.00044 A6 0.00016 -0.00003 -0.00073 -0.00017 0.00005 A7 0.05353 0.00310 0.00667 0.00323 -0.00117 A8 -0.03196 -0.00420 -0.00657 -0.00146 -0.01108 A9 -0.02704 -0.00227 0.00329 0.00032 -0.00146 A10 0.01017 -0.00049 -0.01161 0.00037 -0.00941 A11 0.03542 -0.00401 -0.04248 0.00172 -0.00509 A12 0.06268 -0.02501 0.00560 0.00814 -0.01523 A13 0.00549 -0.00222 0.04012 0.00082 -0.02171 A14 -0.00120 0.00538 0.04163 -0.02274 -0.00039 D1 -0.00179 -0.00055 -0.00064 -0.00019 -0.00045 D2 0.00168 0.00061 0.00103 0.00009 0.00011 D3 0.00114 0.00043 -0.00138 0.00038 0.00026 D4 0.00475 -0.00076 0.00132 -0.00032 0.00044 D5 -0.00049 -0.00007 0.00055 -0.00011 0.00052 D6 0.04782 -0.00204 0.01015 0.00194 0.00041 D7 -0.05515 0.00256 -0.00881 -0.00111 -0.00459 D8 0.03473 0.00388 -0.00160 -0.00082 0.00183 D9 -0.00116 -0.00530 0.01768 0.00292 -0.00661 D10 0.00630 -0.00348 -0.00340 0.00068 -0.00153 D11 0.02186 0.00247 0.01271 0.00070 -0.01354 D12 0.00086 -0.00024 -0.00002 0.00050 -0.00053 D13 0.00764 -0.00044 0.00078 -0.00005 -0.00688 A1 A2 A3 A4 A5 A1 0.26903 A2 0.00084 0.27346 A3 0.00594 0.03524 0.27880 A4 0.11812 0.00115 -0.00089 0.27658 A5 -0.17260 0.19431 -0.07537 0.14649 2.49665 A6 -0.00358 -0.01999 0.00660 0.01816 -0.27279 A7 -0.00056 -0.00008 -0.00770 -0.00019 -0.01194 A8 0.00083 0.02688 0.07487 0.01476 0.01981 A9 0.00020 -0.00759 0.00635 -0.00043 -0.01150 A10 0.00043 0.00760 -0.02298 0.01761 -0.07429 A11 0.00013 -0.00090 0.00018 0.00031 -0.00301 A12 0.00105 -0.00099 -0.00248 0.00004 -0.01038 A13 0.00046 -0.00004 -0.00059 -0.00008 -0.00163 A14 -0.00023 -0.00003 -0.00009 -0.00057 0.00053 D1 0.00444 -0.07843 -0.00364 0.00685 -0.01922 D2 0.00131 0.07698 0.00131 0.00082 0.00463 D3 -0.00469 -0.00214 -0.00268 -0.00635 -0.00258 D4 0.00022 0.09210 -0.02784 -0.00125 0.11753 D5 -0.00563 -0.00060 0.00083 0.00109 0.01219 D6 -0.00009 -0.00212 0.00204 -0.00013 0.00383 D7 -0.00189 -0.01997 0.09204 0.01737 -0.08278 D8 -0.00003 0.00265 -0.00003 -0.00018 -0.00048 D9 -0.00292 0.00442 -0.00469 0.00230 0.00270 D10 -0.00044 0.00008 -0.00091 -0.00026 -0.00054 D11 -0.00060 0.00014 -0.00077 0.00388 -0.01848 D12 -0.00001 0.00025 -0.00177 0.00087 0.00133 D13 -0.00010 -0.00055 -0.00160 -0.00025 0.00343 A6 A7 A8 A9 A10 A6 0.29759 A7 0.00212 3.58410 A8 -0.00240 -3.62599 4.51636 A9 -0.00134 -0.07202 0.05265 0.27019 A10 -0.00038 -0.10004 0.55058 0.04764 0.83611 A11 0.00018 -0.00918 0.00762 -0.01297 -0.00932 A12 -0.00144 0.04807 0.04874 0.00795 0.06522 A13 0.00001 0.00659 -0.00652 0.00030 0.00014 A14 -0.00027 -0.00347 0.01743 0.00016 0.01106 D1 0.00028 -0.00816 0.06515 0.00397 -0.01490 D2 0.00037 0.00670 -0.05678 -0.00419 0.01492 D3 0.00094 -0.00315 0.05100 0.00078 0.04781 D4 -0.01047 0.00005 -0.01526 -0.03331 -0.02405 D5 -0.00756 0.00038 -0.01014 0.00071 -0.00375 D6 -0.00184 -0.04619 0.05437 0.09109 -0.10675 D7 -0.00070 0.04553 0.16214 -0.06272 0.27600 D8 0.00055 -0.13482 0.14419 -0.01188 -0.06844 D9 0.00055 0.15879 -0.24729 0.07364 -0.08993 D10 0.00002 -0.00403 0.00756 -0.00502 0.00783 D11 -0.00031 -0.00939 0.20563 -0.00123 0.19907 D12 0.00031 -0.00520 0.00401 0.00250 0.01677 D13 0.00012 -0.00393 0.04392 0.00317 0.04470 A11 A12 A13 A14 D1 A11 0.29644 A12 0.15267 0.40633 A13 0.00331 0.02586 0.27198 A14 -0.01830 -0.01313 0.11949 0.27673 D1 -0.00146 -0.00057 -0.00023 0.00049 0.15275 D2 0.00128 0.00027 0.00033 -0.00002 -0.12441 D3 -0.00005 -0.00106 -0.00014 -0.00019 -0.01004 D4 0.00024 0.00180 0.00026 0.00021 -0.07601 D5 0.00012 -0.00108 0.00040 0.00023 0.01723 D6 -0.00670 0.03507 0.00647 0.00050 -0.00034 D7 0.00574 -0.02097 -0.00779 0.00117 0.07845 D8 0.01622 -0.00066 0.00039 0.00132 0.00148 D9 -0.02358 0.03045 0.00147 -0.00009 0.00074 D10 0.01445 0.01569 0.00022 0.00036 -0.00022 D11 -0.00900 0.06123 -0.00197 0.01319 0.00186 D12 0.00383 -0.00022 -0.00427 -0.00074 -0.00077 D13 0.00521 0.01697 0.00119 0.00452 -0.00111 D2 D3 D4 D5 D6 D2 0.12401 D3 0.00005 0.14167 D4 0.05658 -0.13492 0.41194 D5 -0.00022 0.04861 -0.06889 0.09529 D6 0.00026 -0.00018 0.00058 0.00075 0.50726 D7 -0.07780 0.05155 -0.27915 -0.00311 -0.51104 D8 -0.00140 -0.00045 -0.00100 -0.00003 0.15911 D9 -0.00049 0.01631 -0.01934 -0.00106 0.18039 D10 0.00028 -0.00072 0.00147 -0.00070 -0.00140 D11 -0.00145 0.01956 -0.01993 -0.00226 0.00236 D12 0.00117 -0.00024 0.00138 -0.00020 -0.00606 D13 0.00102 -0.00058 0.00117 0.00060 -0.00210 D7 D8 D9 D10 D11 D7 0.91277 D8 -0.15687 0.24100 D9 -0.15366 -0.12504 0.28673 D10 0.00344 0.00208 -0.00179 0.10244 D11 0.09058 0.00535 0.02065 -0.09606 0.24447 D12 0.00489 -0.00208 -0.00107 -0.03205 0.03220 D13 0.01694 -0.00097 0.01318 -0.04223 0.08538 D12 D13 D12 0.08995 D13 -0.01477 0.10163 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 115.67531 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68325 -0.00006 -0.00065 0.00053 -0.00012 4.68314 B2 2.02754 0.00098 0.00091 0.00111 0.00202 2.02956 B3 2.04712 0.00015 0.00012 0.00022 0.00033 2.04746 B4 2.04814 -0.00004 -0.00007 -0.00003 -0.00010 2.04804 B5 2.02435 -0.00015 -0.00016 -0.00014 -0.00031 2.02405 B6 2.48953 -0.00010 -0.00001 -0.00017 -0.00018 2.48935 B7 2.03145 0.00070 0.00062 0.00082 0.00145 2.03290 B8 4.13266 -0.00012 0.00065 -0.00092 -0.00027 4.13239 B9 2.98970 -0.00002 0.00096 -0.00103 -0.00007 2.98962 B10 2.04687 0.00026 0.00021 0.00035 0.00055 2.04742 B11 2.84190 -0.00002 -0.00023 0.00018 -0.00005 2.84185 B12 2.03128 0.00077 0.00069 0.00091 0.00160 2.03288 B13 2.48949 -0.00008 0.00001 -0.00015 -0.00015 2.48934 B14 2.02831 0.00062 0.00055 0.00072 0.00128 2.02959 B15 2.02436 -0.00016 -0.00016 -0.00015 -0.00030 2.02406 A1 2.65653 0.00001 -0.00001 -0.00001 -0.00002 2.65652 A2 1.56517 -0.00001 0.00044 -0.00050 -0.00006 1.56511 A3 2.36767 0.00001 0.00092 -0.00093 -0.00002 2.36765 A4 1.59804 0.00002 0.00005 0.00004 0.00009 1.59813 A5 0.53547 -0.00002 0.00017 -0.00019 -0.00002 0.53545 A6 2.09240 0.00002 0.00002 0.00002 0.00004 2.09244 A7 2.39434 -0.00010 -0.00054 0.00052 -0.00001 2.39432 A8 1.90608 0.00006 -0.00041 0.00046 0.00005 1.90612 A9 1.89282 -0.00001 -0.00018 0.00015 -0.00003 1.89279 A10 1.90608 0.00001 -0.00041 0.00045 0.00004 1.90612 A11 2.03739 -0.00004 0.00006 -0.00015 -0.00009 2.03730 A12 2.14265 0.00005 -0.00033 0.00043 0.00009 2.14274 A13 2.13099 0.00001 0.00007 -0.00007 0.00000 2.13099 A14 2.12834 0.00000 0.00003 0.00000 0.00003 2.12837 D1 2.77877 -0.00002 0.00195 -0.00212 -0.00017 2.77860 D2 0.75302 0.00000 0.00083 -0.00089 -0.00005 0.75297 D3 -0.49773 -0.00001 0.00066 -0.00070 -0.00005 -0.49778 D4 2.51233 0.00000 -0.00133 0.00138 0.00005 2.51238 D5 2.98000 0.00000 -0.00196 0.00205 0.00009 2.98008 D6 1.38612 -0.00003 -0.00244 0.00248 0.00004 1.38616 D7 1.40326 -0.00002 -0.00190 0.00194 0.00004 1.40330 D8 1.11771 0.00002 0.00081 -0.00079 0.00001 1.11772 D9 -0.99298 0.00011 0.00094 -0.00083 0.00011 -0.99287 D10 -1.58146 -0.00003 0.00000 -0.00007 -0.00007 -1.58153 D11 1.40330 -0.00003 -0.00191 0.00193 0.00002 1.40332 D12 -2.99622 -0.00001 0.00178 -0.00188 -0.00009 -2.99631 D13 0.15511 -0.00001 0.00236 -0.00246 -0.00010 0.15500 Item Value Threshold Pt 40 Converged? Maximum Force 0.000975 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.002023 0.001800 NO RMS Displacement 0.000518 0.001200 YES Predicted change in energy=-2.197919D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.478209( 1) 3 3 H 2 1.073997( 2) 1 152.207( 16) 4 4 H 1 1.083467( 3) 2 89.674( 17) 3 159.202( 30) 0 5 5 H 1 1.083779( 4) 2 135.656( 18) 3 43.142( 31) 0 6 6 H 2 1.071080( 5) 1 91.566( 19) 4 -28.521( 32) 0 7 7 C 2 1.317305( 6) 1 30.679( 20) 4 143.949( 33) 0 8 8 H 7 1.075763( 7) 2 119.888( 21) 1 170.746( 34) 0 9 9 H 1 2.186766( 8) 7 137.185( 22) 2 79.421( 35) 0 10 10 C 1 1.582041( 9) 7 109.213( 23) 2 80.403( 36) 0 11 11 H 10 1.083450( 10) 1 108.449( 24) 7 64.041( 37) 0 12 12 C 10 1.503844( 11) 1 109.212( 25) 7 -56.887( 38) 0 13 13 H 12 1.075756( 12) 10 116.729( 26) 1 -90.615( 39) 0 14 14 C 12 1.317301( 13) 10 122.770( 27) 1 80.404( 40) 0 15 15 H 14 1.074011( 14) 12 122.097( 28) 10 -171.676( 41) 0 16 16 H 14 1.071084( 15) 12 121.947( 29) 10 8.881( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.478209 3 1 0 0.500778 0.000000 3.428309 4 1 0 -1.012849 -0.384706 0.006158 5 1 0 0.552732 -0.517995 -0.775077 6 1 0 -1.060969 0.143874 2.507484 7 6 0 0.648452 -0.176827 1.345276 8 1 0 1.715607 -0.312370 1.353935 9 1 0 -0.542814 1.662315 -1.313014 10 6 0 -0.051911 1.540959 -0.354407 11 1 0 0.964014 1.905812 -0.447373 12 6 0 -0.787138 2.274411 0.733267 13 1 0 -1.850201 2.383698 0.609949 14 6 0 -0.219622 2.617207 1.871555 15 1 0 -0.783409 3.022099 2.691132 16 1 0 0.834589 2.516755 2.032082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.478209 0.000000 3 H 3.464691 1.073997 0.000000 4 H 1.083467 2.699055 3.761673 0.000000 5 H 1.083779 3.340315 4.235502 1.754748 0.000000 6 H 2.726505 1.071080 1.818701 2.557018 3.717164 7 C 1.503837 1.317305 2.095734 2.143915 2.149758 8 H 2.207719 2.074819 2.424131 3.044045 2.434596 9 H 2.186766 4.175082 5.131523 2.480210 2.498669 10 C 1.582041 3.225052 4.121767 2.182108 2.186744 11 H 2.182106 3.622219 4.343688 3.059437 2.480198 12 C 2.515992 2.972769 3.754321 2.765960 3.444980 13 H 3.078522 3.549035 4.376330 2.954620 4.014001 14 C 3.225015 2.695558 3.129255 3.622208 4.175007 15 H 4.121772 3.129241 3.365360 4.343736 5.131485 16 H 3.340651 2.688796 2.897402 3.991976 4.143585 6 7 8 9 10 6 H 0.000000 7 C 2.091816 0.000000 8 H 3.041087 1.075763 0.000000 9 H 4.143712 3.445006 4.014034 0.000000 10 C 3.340728 2.515993 3.078536 1.083808 0.000000 11 H 3.992012 2.765964 2.954646 1.754753 1.083450 12 C 2.786040 2.905864 3.652451 2.149796 1.503844 13 H 3.039792 3.652432 4.531808 2.434634 2.207722 14 C 2.688800 2.972734 3.549009 3.340322 2.478173 15 H 2.897403 3.754288 4.376284 4.235574 3.464704 16 H 3.074038 2.785989 3.039741 3.717119 2.726425 11 12 13 14 15 11 H 0.000000 12 C 2.143901 0.000000 13 H 3.044029 1.075756 0.000000 14 C 2.698982 1.317301 2.074840 0.000000 15 H 3.761622 2.095778 2.424236 1.074011 0.000000 16 H 2.556892 2.091806 3.041095 1.071084 1.818691 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2072 C2-C1-H4= 89.6743 C2-C1-H5=135.6565 H4-C1-H5=108.1269 C1-C2-H6= 91.5662 H3-C2-H6=115.9568 C1-C2-C7= 30.6792 H3-C2-C7=122.0931 H6-C2-C7=121.9479 C2-C7-H8=119.8881 C2-C1-H9=126.9012 H4-C1-H9= 92.3657 H5-C1-H9= 93.4692 C2-C1-C10=102.9452 H4-C1-C10=108.4483 H5-C1-C10=108.7879 H9-C1-C10= 27.9832 C1-C10-H11=108.449 C1-C10-C12=109.2124 H11-C10-C12=110.87 C10-C12-H13=116.7287 C10-C12-C14=122.7699 H13-C12-C14=119.891 C12-C14-H15=122.0967 C12-C14-H16=121.9468 H15-C14-H16=115.9543 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761890 1.220379 0.212402 2 6 0 -1.314462 -1.193917 0.298176 3 1 0 -1.676452 -2.102112 -0.146363 4 1 0 -0.816431 1.264952 1.293576 5 1 0 -1.235267 2.110162 -0.186064 6 1 0 -0.869434 -1.291384 1.267538 7 6 0 -1.420289 -0.028245 -0.306227 8 1 0 -1.867901 0.030623 -1.282672 9 1 0 1.235541 2.110053 0.186031 10 6 0 0.762049 1.220284 -0.212412 11 1 0 0.816609 1.264813 -1.293571 12 6 0 1.420294 -0.028413 0.306255 13 1 0 1.867890 0.030417 1.282702 14 6 0 1.314302 -1.194049 -0.298178 15 1 0 1.676161 -2.102352 0.146280 16 1 0 0.869257 -1.291405 -1.267549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5970774 3.6632722 2.3298523 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2787828822 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.674730592 A.U. after 8 cycles Convg = 0.3851D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.33D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000995140 0.001662037 0.001040123 2 6 0.002940096 -0.014536969 0.002643367 3 1 0.000392135 -0.002223747 0.000211841 4 1 -0.000133639 0.000193555 0.000233716 5 1 -0.000264500 0.000029303 0.000034335 6 1 0.000307825 -0.000841992 0.000444470 7 6 0.000960251 -0.002820738 0.000096132 8 1 0.000112460 -0.000502726 -0.000230428 9 1 0.000268935 -0.000009912 0.000080482 10 6 0.000874926 -0.001030212 0.001708141 11 1 0.000125454 -0.000068091 0.000301998 12 6 -0.000913472 0.002562991 -0.001210060 13 1 -0.000092956 0.000353221 -0.000430804 14 6 -0.002884759 0.014203550 -0.004121429 15 1 -0.000371089 0.002082831 -0.000813115 16 1 -0.000326526 0.000946899 0.000011232 ------------------------------------------------------------------- Cartesian Forces: Max 0.014536969 RMS 0.003210120 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.010527( 1) 3 H 2 0.000370( 2) 1 -0.000504( 16) 4 H 1 0.000058( 3) 2 -0.000478( 17) 3 -0.002333( 30) 0 5 H 1 -0.000173( 4) 2 0.000263( 18) 3 0.000228( 31) 0 6 H 2 -0.000406( 5) 1 0.000922( 19) 4 0.001604( 32) 0 7 C 2 -0.012760( 6) 1 -0.018746( 20) 4 0.001196( 33) 0 8 H 7 0.000173( 7) 2 0.000551( 21) 1 0.000818( 34) 0 9 H 1 -0.000123( 8) 7 -0.000603( 22) 2 0.000579( 35) 0 10 C 1 0.019694( 9) 7 0.086605( 23) 2 0.032449( 36) 0 11 H 10 0.000069( 10) 1 -0.000345( 24) 7 -0.000544( 37) 0 12 C 10 0.007323( 11) 1 0.085889( 25) 7 -0.019296( 38) 0 13 H 12 0.000177( 12) 10 -0.000395( 26) 1 -0.000908( 39) 0 14 C 12 -0.001313( 13) 10 0.024097( 27) 1 0.034726( 40) 0 15 H 14 0.000360( 14) 12 -0.001225( 28) 10 -0.003705( 41) 0 16 H 14 -0.000409( 15) 12 0.000791( 29) 10 0.001420( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.086604889 RMS 0.021375311 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 40 Step number 19 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28599 B2 0.00100 0.39539 B3 0.00151 -0.00009 0.37208 B4 0.00688 0.00027 0.00405 0.37178 B5 -0.00189 0.00328 0.00065 -0.00015 0.40301 B6 -0.18103 0.00364 0.00428 -0.00716 0.00877 B7 0.00010 0.00126 -0.00028 0.00118 -0.00014 B8 0.00079 0.00010 0.00042 0.00060 0.00010 B9 0.03032 0.00051 0.00566 0.00489 -0.00324 B10 -0.00005 0.00004 -0.00091 0.00083 -0.00003 B11 -0.00589 0.00007 0.00013 -0.00066 0.00078 B12 -0.00008 -0.00005 0.00040 0.00008 0.00007 B13 0.00385 -0.00019 0.00037 -0.00009 0.00163 B14 0.00012 0.00013 0.00004 0.00003 0.00023 B15 0.00081 0.00023 -0.00003 -0.00002 -0.00011 A1 0.00907 0.00070 0.00097 0.00109 -0.02130 A2 0.00988 -0.00092 -0.00359 -0.01634 0.00221 A3 0.07999 0.00217 -0.00714 0.00071 -0.00016 A4 0.00035 -0.02269 0.00136 -0.00060 -0.00099 A5 0.42731 -0.03497 0.02880 -0.00798 0.03609 A6 -0.00659 -0.00182 -0.00398 0.00118 0.00529 A7 -0.00687 -0.00026 0.00309 0.00272 -0.00054 A8 0.07302 0.00148 -0.01161 -0.01212 -0.00780 A9 -0.00220 0.00014 0.00393 -0.00066 -0.00024 A10 0.03100 0.00195 -0.00321 0.00555 -0.01214 A11 0.00024 0.00014 0.00107 -0.00012 0.00005 A12 -0.00110 0.00060 -0.00010 0.00032 0.00093 A13 0.00014 -0.00008 0.00006 0.00002 -0.00011 A14 0.00032 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00285 0.00045 0.01358 0.00399 -0.00229 D2 0.00360 -0.00011 -0.01435 -0.00416 0.00040 D3 0.01075 0.00173 -0.00220 -0.00051 -0.00804 D4 -0.00613 -0.00229 -0.00727 0.01083 0.01131 D5 -0.00294 -0.00043 -0.00012 0.00052 0.00080 D6 -0.00016 -0.00006 -0.00066 -0.00007 -0.00015 D7 0.04823 0.00190 0.01319 -0.01407 -0.01575 D8 -0.00147 -0.00003 0.00064 0.00015 -0.00010 D9 0.00003 0.00070 -0.00158 0.00063 -0.00505 D10 0.00053 0.00014 -0.00056 0.00024 -0.00054 D11 0.00076 0.00075 -0.00103 -0.00037 -0.00318 D12 -0.00042 -0.00016 0.00001 0.00037 -0.00061 D13 0.00069 0.00031 0.00011 0.00017 0.00022 B6 B7 B8 B9 B10 B6 0.85274 B7 0.01251 0.38889 B8 -0.00005 0.00036 0.22460 B9 -0.03126 0.00030 -0.10897 0.34083 B10 0.00062 0.00040 -0.00040 0.00901 0.37212 B11 0.00823 -0.00021 -0.00556 0.04119 0.00500 B12 -0.00012 -0.00006 0.00089 0.00032 -0.00028 B13 -0.00309 -0.00004 -0.00039 -0.00541 0.00141 B14 -0.00034 -0.00005 -0.00034 0.00128 -0.00009 B15 0.00099 0.00007 0.00007 -0.00328 0.00065 A1 0.02856 -0.00215 0.00006 -0.00043 0.00006 A2 0.02687 0.00451 0.00041 -0.00967 -0.00026 A3 -0.09285 -0.00110 0.00191 -0.02972 0.00006 A4 0.04036 0.00533 0.00012 0.00519 -0.00022 A5 -0.14367 0.05021 0.00012 0.01819 0.00162 A6 0.01379 0.00455 -0.00039 0.00011 -0.00097 A7 0.00142 -0.00112 0.63638 -0.19853 0.02485 A8 -0.07035 0.00248 -0.61906 0.33914 -0.03023 A9 0.00056 0.00091 0.00357 0.03106 -0.00316 A10 -0.03272 -0.00020 0.00654 0.18686 -0.00891 A11 0.00009 0.00002 0.00054 -0.00111 0.00391 A12 0.00212 0.00060 -0.00268 0.04337 -0.00467 A13 -0.00042 0.00024 -0.00002 0.00096 0.00070 A14 -0.00090 0.00030 0.00003 0.00398 0.00153 D1 0.00274 0.00034 0.00223 -0.02166 0.00049 D2 -0.00019 -0.00064 -0.00163 0.02257 -0.00048 D3 -0.01223 -0.00094 0.00099 0.01015 0.00014 D4 0.02360 0.00185 0.00017 -0.03466 -0.00461 D5 0.00161 0.00282 -0.00042 -0.00026 0.00068 D6 0.00004 0.00042 -0.02405 0.01429 -0.02705 D7 -0.04919 -0.00077 0.02351 0.04945 0.02958 D8 0.00072 0.00003 0.00743 -0.02205 -0.00422 D9 0.01024 0.00017 -0.01254 -0.00638 -0.01458 D10 -0.00091 0.00008 -0.00004 0.00033 0.00066 D11 0.00014 0.00056 -0.00041 0.05886 -0.00065 D12 0.00130 0.00006 0.00051 0.00192 -0.00151 D13 -0.00138 0.00038 0.00022 0.00935 -0.00177 B11 B12 B13 B14 B15 B11 0.31758 B12 0.00464 0.38890 B13 0.01782 0.00740 0.72922 B14 -0.00047 0.00126 0.00605 0.39535 B15 -0.00003 -0.00014 0.00526 0.00328 0.40300 A1 0.00009 0.00023 -0.00035 -0.00005 0.00001 A2 -0.00017 -0.00018 -0.00106 -0.00007 -0.00005 A3 -0.00256 -0.00042 -0.00159 -0.00019 -0.00031 A4 0.00049 0.00033 -0.00087 -0.00022 -0.00008 A5 -0.00929 -0.00123 0.00593 -0.00060 0.00044 A6 0.00016 -0.00003 -0.00073 -0.00017 0.00005 A7 0.05354 0.00311 0.00667 0.00324 -0.00118 A8 -0.03197 -0.00420 -0.00658 -0.00147 -0.01108 A9 -0.02704 -0.00228 0.00329 0.00032 -0.00146 A10 0.01018 -0.00049 -0.01161 0.00037 -0.00941 A11 0.03540 -0.00400 -0.04246 0.00172 -0.00509 A12 0.06269 -0.02503 0.00561 0.00814 -0.01523 A13 0.00549 -0.00222 0.04012 0.00081 -0.02168 A14 -0.00120 0.00539 0.04163 -0.02276 -0.00036 D1 -0.00179 -0.00055 -0.00064 -0.00019 -0.00045 D2 0.00168 0.00061 0.00103 0.00010 0.00011 D3 0.00114 0.00043 -0.00138 0.00038 0.00026 D4 0.00475 -0.00076 0.00131 -0.00032 0.00044 D5 -0.00049 -0.00008 0.00055 -0.00011 0.00052 D6 0.04785 -0.00203 0.01015 0.00194 0.00041 D7 -0.05516 0.00255 -0.00881 -0.00112 -0.00458 D8 0.03473 0.00388 -0.00159 -0.00082 0.00183 D9 -0.00116 -0.00530 0.01768 0.00292 -0.00660 D10 0.00630 -0.00348 -0.00340 0.00069 -0.00153 D11 0.02185 0.00247 0.01270 0.00070 -0.01353 D12 0.00086 -0.00024 -0.00002 0.00051 -0.00053 D13 0.00764 -0.00044 0.00078 -0.00005 -0.00687 A1 A2 A3 A4 A5 A1 0.26897 A2 0.00084 0.27347 A3 0.00594 0.03523 0.27881 A4 0.11808 0.00115 -0.00089 0.27652 A5 -0.17257 0.19430 -0.07534 0.14648 2.49617 A6 -0.00355 -0.01999 0.00659 0.01815 -0.27275 A7 -0.00056 -0.00008 -0.00770 -0.00019 -0.01193 A8 0.00083 0.02688 0.07489 0.01475 0.01983 A9 0.00020 -0.00759 0.00635 -0.00043 -0.01151 A10 0.00043 0.00760 -0.02299 0.01760 -0.07425 A11 0.00013 -0.00090 0.00018 0.00031 -0.00301 A12 0.00105 -0.00099 -0.00248 0.00004 -0.01037 A13 0.00046 -0.00004 -0.00059 -0.00008 -0.00163 A14 -0.00023 -0.00003 -0.00009 -0.00057 0.00053 D1 0.00443 -0.07842 -0.00364 0.00684 -0.01921 D2 0.00131 0.07697 0.00131 0.00082 0.00463 D3 -0.00469 -0.00214 -0.00268 -0.00634 -0.00256 D4 0.00023 0.09210 -0.02784 -0.00124 0.11749 D5 -0.00563 -0.00060 0.00083 0.00109 0.01215 D6 -0.00009 -0.00213 0.00204 -0.00013 0.00382 D7 -0.00189 -0.01998 0.09205 0.01736 -0.08273 D8 -0.00003 0.00266 -0.00003 -0.00018 -0.00049 D9 -0.00291 0.00442 -0.00469 0.00230 0.00271 D10 -0.00044 0.00008 -0.00091 -0.00025 -0.00054 D11 -0.00060 0.00014 -0.00077 0.00388 -0.01846 D12 -0.00001 0.00025 -0.00177 0.00087 0.00132 D13 -0.00010 -0.00055 -0.00160 -0.00025 0.00343 A6 A7 A8 A9 A10 A6 0.29756 A7 0.00212 3.58708 A8 -0.00240 -3.62898 4.51913 A9 -0.00134 -0.07200 0.05264 0.27019 A10 -0.00038 -0.10006 0.55037 0.04764 0.83590 A11 0.00018 -0.00918 0.00763 -0.01297 -0.00932 A12 -0.00144 0.04807 0.04869 0.00794 0.06519 A13 0.00001 0.00658 -0.00652 0.00030 0.00014 A14 -0.00027 -0.00347 0.01743 0.00016 0.01106 D1 0.00028 -0.00816 0.06515 0.00397 -0.01490 D2 0.00037 0.00670 -0.05678 -0.00419 0.01492 D3 0.00094 -0.00315 0.05095 0.00078 0.04775 D4 -0.01047 0.00005 -0.01522 -0.03331 -0.02400 D5 -0.00755 0.00038 -0.01013 0.00071 -0.00375 D6 -0.00184 -0.04624 0.05440 0.09110 -0.10677 D7 -0.00071 0.04557 0.16196 -0.06273 0.27586 D8 0.00055 -0.13478 0.14415 -0.01188 -0.06844 D9 0.00055 0.15878 -0.24728 0.07364 -0.08993 D10 0.00002 -0.00403 0.00755 -0.00502 0.00782 D11 -0.00031 -0.00939 0.20546 -0.00123 0.19891 D12 0.00031 -0.00520 0.00402 0.00250 0.01677 D13 0.00012 -0.00393 0.04387 0.00316 0.04466 A11 A12 A13 A14 D1 A11 0.29640 A12 0.15265 0.40630 A13 0.00329 0.02583 0.27194 A14 -0.01829 -0.01312 0.11946 0.27670 D1 -0.00146 -0.00057 -0.00023 0.00049 0.15275 D2 0.00128 0.00028 0.00033 -0.00002 -0.12441 D3 -0.00005 -0.00106 -0.00014 -0.00019 -0.01003 D4 0.00024 0.00179 0.00026 0.00021 -0.07601 D5 0.00012 -0.00108 0.00040 0.00023 0.01722 D6 -0.00669 0.03507 0.00646 0.00050 -0.00034 D7 0.00573 -0.02097 -0.00779 0.00117 0.07844 D8 0.01621 -0.00065 0.00039 0.00132 0.00148 D9 -0.02357 0.03042 0.00147 -0.00009 0.00074 D10 0.01445 0.01568 0.00022 0.00036 -0.00022 D11 -0.00899 0.06118 -0.00197 0.01318 0.00186 D12 0.00383 -0.00022 -0.00427 -0.00074 -0.00077 D13 0.00521 0.01695 0.00118 0.00452 -0.00111 D2 D3 D4 D5 D6 D2 0.12401 D3 0.00005 0.14163 D4 0.05658 -0.13490 0.41191 D5 -0.00022 0.04861 -0.06889 0.09527 D6 0.00026 -0.00018 0.00058 0.00075 0.50689 D7 -0.07779 0.05149 -0.27908 -0.00311 -0.51066 D8 -0.00140 -0.00045 -0.00100 -0.00003 0.15912 D9 -0.00049 0.01630 -0.01933 -0.00106 0.18039 D10 0.00028 -0.00072 0.00147 -0.00070 -0.00140 D11 -0.00144 0.01953 -0.01991 -0.00225 0.00236 D12 0.00117 -0.00024 0.00138 -0.00020 -0.00606 D13 0.00102 -0.00058 0.00117 0.00060 -0.00210 D7 D8 D9 D10 D11 D7 0.91224 D8 -0.15688 0.24102 D9 -0.15368 -0.12506 0.28674 D10 0.00344 0.00209 -0.00178 0.10242 D11 0.09049 0.00535 0.02062 -0.09605 0.24431 D12 0.00489 -0.00208 -0.00107 -0.03205 0.03221 D13 0.01693 -0.00097 0.01316 -0.04223 0.08533 D12 D13 D12 0.08993 D13 -0.01476 0.10160 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 96.39482 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68314 0.00000 -0.00079 0.00093 0.00014 4.68327 B2 2.02956 -0.00003 0.00233 -0.00445 -0.00212 2.02744 B3 2.04746 0.00000 0.00035 -0.00069 -0.00034 2.04711 B4 2.04804 0.00000 -0.00014 0.00024 0.00010 2.04815 B5 2.02405 0.00000 -0.00038 0.00071 0.00033 2.02438 B6 2.48935 -0.00001 -0.00014 0.00033 0.00019 2.48954 B7 2.03290 -0.00001 0.00163 -0.00315 -0.00151 2.03139 B8 4.13239 -0.00001 0.00053 -0.00026 0.00027 4.13266 B9 2.98962 -0.00003 0.00100 -0.00095 0.00006 2.98968 B10 2.04742 0.00001 0.00059 -0.00117 -0.00058 2.04685 B11 2.84185 0.00000 -0.00028 0.00033 0.00005 2.84191 B12 2.03288 -0.00001 0.00182 -0.00349 -0.00167 2.03121 B13 2.48934 -0.00001 -0.00009 0.00024 0.00015 2.48949 B14 2.02959 -0.00001 0.00145 -0.00279 -0.00134 2.02825 B15 2.02406 0.00000 -0.00038 0.00070 0.00033 2.02438 A1 2.65652 0.00001 -0.00002 0.00004 0.00002 2.65654 A2 1.56511 0.00000 0.00045 -0.00040 0.00005 1.56516 A3 2.36765 0.00000 0.00100 -0.00100 0.00000 2.36765 A4 1.59813 0.00000 0.00011 -0.00020 -0.00009 1.59804 A5 0.53545 -0.00001 0.00018 -0.00016 0.00001 0.53547 A6 2.09244 0.00000 0.00005 -0.00009 -0.00004 2.09240 A7 2.39432 0.00000 -0.00060 0.00063 0.00003 2.39435 A8 1.90612 0.00000 -0.00042 0.00038 -0.00004 1.90608 A9 1.89279 0.00000 -0.00022 0.00025 0.00004 1.89283 A10 1.90612 0.00000 -0.00043 0.00040 -0.00003 1.90609 A11 2.03730 0.00000 0.00001 0.00008 0.00009 2.03740 A12 2.14274 0.00002 -0.00030 0.00021 -0.00009 2.14265 A13 2.13099 0.00000 0.00008 -0.00008 0.00000 2.13099 A14 2.12837 -0.00001 0.00005 -0.00009 -0.00003 2.12834 D1 2.77860 0.00000 0.00203 -0.00188 0.00014 2.77874 D2 0.75297 0.00000 0.00087 -0.00082 0.00006 0.75302 D3 -0.49778 -0.00001 0.00069 -0.00066 0.00003 -0.49775 D4 2.51238 0.00000 -0.00143 0.00140 -0.00002 2.51236 D5 2.98008 0.00000 -0.00210 0.00205 -0.00005 2.98003 D6 1.38616 -0.00001 -0.00266 0.00268 0.00002 1.38618 D7 1.40330 0.00000 -0.00206 0.00207 0.00001 1.40331 D8 1.11772 0.00001 0.00089 -0.00093 -0.00004 1.11768 D9 -0.99287 0.00004 0.00111 -0.00125 -0.00015 -0.99301 D10 -1.58153 -0.00001 -0.00004 0.00012 0.00008 -1.58145 D11 1.40332 -0.00001 -0.00208 0.00210 0.00002 1.40334 D12 -2.99631 -0.00001 0.00189 -0.00182 0.00006 -2.99625 D13 0.15500 -0.00001 0.00252 -0.00247 0.00005 0.15506 Item Value Threshold Pt 40 Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002120 0.001800 NO RMS Displacement 0.000541 0.001200 YES Predicted change in energy=-2.396982D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.478281( 1) 3 3 H 2 1.072875( 2) 1 152.208( 16) 4 4 H 1 1.083285( 3) 2 89.677( 17) 3 159.210( 30) 0 5 5 H 1 1.083833( 4) 2 135.656( 18) 3 43.145( 31) 0 6 6 H 2 1.071254( 5) 1 91.561( 19) 4 -28.519( 32) 0 7 7 C 2 1.317406( 6) 1 30.680( 20) 4 143.948( 33) 0 8 8 H 7 1.074963( 7) 2 119.886( 21) 1 170.743( 34) 0 9 9 H 1 2.186908( 8) 7 137.186( 22) 2 79.422( 35) 0 10 10 C 1 1.582071( 9) 7 109.211( 23) 2 80.404( 36) 0 11 11 H 10 1.083145( 10) 1 108.451( 24) 7 64.038( 37) 0 12 12 C 10 1.503873( 11) 1 109.211( 25) 7 -56.895( 38) 0 13 13 H 12 1.074870( 12) 10 116.734( 26) 1 -90.611( 39) 0 14 14 C 12 1.317381( 13) 10 122.765( 27) 1 80.406( 40) 0 15 15 H 14 1.073303( 14) 12 122.097( 28) 10 -171.672( 41) 0 16 16 H 14 1.071256( 15) 12 121.945( 29) 10 8.884( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.478281 3 1 0 0.500236 0.000000 3.427398 4 1 0 -1.012735 -0.384496 0.006108 5 1 0 0.552732 -0.518055 -0.775113 6 1 0 -1.061129 0.144016 2.507460 7 6 0 0.648487 -0.176952 1.345271 8 1 0 1.714831 -0.312522 1.353979 9 1 0 -0.542622 1.662485 -1.313115 10 6 0 -0.051633 1.541013 -0.354347 11 1 0 0.964058 1.905619 -0.447280 12 6 0 -0.786878 2.274504 0.733329 13 1 0 -1.849052 2.383848 0.610139 14 6 0 -0.219282 2.617129 1.871721 15 1 0 -0.782649 3.021721 2.690808 16 1 0 0.835092 2.516507 2.032224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.478281 0.000000 3 H 3.463711 1.072875 0.000000 4 H 1.083285 2.699093 3.760604 0.000000 5 H 1.083833 3.340429 4.234648 1.754660 0.000000 6 H 2.726553 1.071254 1.817934 2.557035 3.717281 7 C 1.503862 1.317406 2.094885 2.143849 2.149779 8 H 2.207164 2.074215 2.423217 3.043280 2.434287 9 H 2.186908 4.175282 5.130680 2.480219 2.498800 10 C 1.582071 3.225083 4.120786 2.182024 2.186792 11 H 2.181938 3.622113 4.342770 3.059068 2.480092 12 C 2.516012 2.972776 3.753403 2.765889 3.445046 13 H 3.077986 3.548476 4.374795 2.954321 4.013544 14 C 3.225026 2.695434 3.128450 3.622131 4.175059 15 H 4.121138 3.128658 3.364395 4.343140 5.130873 16 H 3.340677 2.688708 2.896799 3.991920 4.143602 6 7 8 9 10 6 H 0.000000 7 C 2.092006 0.000000 8 H 3.040542 1.074963 0.000000 9 H 4.143838 3.445183 4.013743 0.000000 10 C 3.340752 2.516003 3.078045 1.084003 0.000000 11 H 3.991882 2.765850 2.954377 1.754671 1.083145 12 C 2.785989 2.905921 3.651911 2.149922 1.503873 13 H 3.039326 3.651824 4.530449 2.434344 2.207107 14 C 2.688710 2.972719 3.548479 3.340520 2.478207 15 H 2.896956 3.753681 4.375121 4.235154 3.464079 16 H 3.074120 2.785937 3.039303 3.717357 2.726461 11 12 13 14 15 11 H 0.000000 12 C 2.143757 0.000000 13 H 3.043095 1.074870 0.000000 14 C 2.698946 1.317381 2.074165 0.000000 15 H 3.760886 2.095250 2.423485 1.073303 0.000000 16 H 2.556904 2.092004 3.040486 1.071256 1.818257 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2084 C2-C1-H4= 89.6769 C2-C1-H5=135.6563 H4-C1-H5=108.1283 C1-C2-H6= 91.5609 H3-C2-H6=115.9606 C1-C2-C7= 30.68 H3-C2-C7=122.0942 H6-C2-C7=121.9431 C2-C7-H8=119.8857 C2-C1-H9=126.9017 H4-C1-H9= 92.3637 H5-C1-H9= 93.4678 C2-C1-C10=102.9427 H4-C1-C10=108.4499 H5-C1-C10=108.7866 H9-C1-C10= 27.9871 C1-C10-H11=108.4511 C1-C10-C12=109.2106 H11-C10-C12=110.8749 C10-C12-H13=116.7341 C10-C12-C14=122.7647 H13-C12-C14=119.8904 C12-C14-H15=122.0966 C12-C14-H16=121.9449 H15-C14-H16=115.9564 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761949 1.220343 0.212396 2 6 0 -1.314387 -1.194061 0.298069 3 1 0 -1.675851 -2.101342 -0.146054 4 1 0 -0.816522 1.264918 1.293387 5 1 0 -1.235361 2.110142 -0.186140 6 1 0 -0.869332 -1.291442 1.267620 7 6 0 -1.420291 -0.028292 -0.306351 8 1 0 -1.867520 0.030476 -1.282095 9 1 0 1.235549 2.110221 0.186157 10 6 0 0.762021 1.220291 -0.212415 11 1 0 0.816612 1.264839 -1.293266 12 6 0 1.420297 -0.028372 0.306379 13 1 0 1.867468 0.030382 1.282049 14 6 0 1.314291 -1.194076 -0.298097 15 1 0 1.675835 -2.101795 0.146101 16 1 0 0.869231 -1.291395 -1.267654 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5972595 3.6635773 2.3299473 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2912052545 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.674720952 A.U. after 8 cycles Convg = 0.3888D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.95D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000850033 0.001688075 0.001024693 2 6 0.002480351 -0.014533625 0.001825739 3 1 0.000781110 -0.002228475 0.000955770 4 1 -0.000248417 0.000149336 0.000237417 5 1 -0.000284011 0.000047230 0.000054986 6 1 0.000433042 -0.000862129 0.000428976 7 6 0.000307575 -0.002726804 0.000178848 8 1 0.000697620 -0.000578799 -0.000233316 9 1 0.000328579 -0.000027385 0.000194338 10 6 0.000610220 -0.001081174 0.001618864 11 1 0.000320554 0.000003907 0.000286449 12 6 -0.000223419 0.002511970 -0.001064034 13 1 -0.000735139 0.000418369 -0.000512411 14 6 -0.002519366 0.013975058 -0.004572089 15 1 -0.000646934 0.002286537 -0.000408146 16 1 -0.000451734 0.000957909 -0.000016082 ------------------------------------------------------------------- Cartesian Forces: Max 0.014533625 RMS 0.003175607 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.010520( 1) 3 H 2 0.001210( 2) 1 -0.000497( 16) 4 H 1 0.000181( 3) 2 -0.000484( 17) 3 -0.002335( 30) 0 5 H 1 -0.000207( 4) 2 0.000272( 18) 3 0.000229( 31) 0 6 H 2 -0.000533( 5) 1 0.000898( 19) 4 0.001611( 32) 0 7 C 2 -0.012867( 6) 1 -0.018812( 20) 4 0.001191( 33) 0 8 H 7 0.000763( 7) 2 0.000566( 21) 1 0.000819( 34) 0 9 H 1 -0.000219( 8) 7 -0.000961( 22) 2 0.000592( 35) 0 10 C 1 0.019742( 9) 7 0.086992( 23) 2 0.032457( 36) 0 11 H 10 0.000277( 10) 1 -0.000342( 24) 7 -0.000549( 37) 0 12 C 10 0.007312( 11) 1 0.085916( 25) 7 -0.019288( 38) 0 13 H 12 0.000828( 12) 10 -0.000408( 26) 1 -0.000912( 39) 0 14 C 12 -0.001398( 13) 10 0.024089( 27) 1 0.034750( 40) 0 15 H 14 0.000890( 14) 12 -0.001220( 28) 10 -0.003709( 41) 0 16 H 14 -0.000537( 15) 12 0.000775( 29) 10 0.001424( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.086991745 RMS 0.021422261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 40 Step number 20 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28595 B2 0.00100 0.39802 B3 0.00150 -0.00009 0.37249 B4 0.00688 0.00027 0.00405 0.37165 B5 -0.00189 0.00327 0.00065 -0.00015 0.40259 B6 -0.18099 0.00361 0.00429 -0.00716 0.00878 B7 0.00009 0.00125 -0.00028 0.00118 -0.00014 B8 0.00079 0.00010 0.00042 0.00060 0.00010 B9 0.03032 0.00051 0.00566 0.00489 -0.00324 B10 -0.00005 0.00004 -0.00091 0.00083 -0.00003 B11 -0.00589 0.00007 0.00013 -0.00066 0.00078 B12 -0.00008 -0.00005 0.00040 0.00008 0.00007 B13 0.00385 -0.00019 0.00037 -0.00009 0.00163 B14 0.00012 0.00013 0.00004 0.00003 0.00023 B15 0.00081 0.00023 -0.00003 -0.00002 -0.00011 A1 0.00907 0.00071 0.00097 0.00110 -0.02135 A2 0.00988 -0.00092 -0.00359 -0.01634 0.00222 A3 0.07999 0.00217 -0.00714 0.00071 -0.00016 A4 0.00035 -0.02266 0.00136 -0.00060 -0.00104 A5 0.42732 -0.03495 0.02879 -0.00797 0.03609 A6 -0.00661 -0.00182 -0.00398 0.00117 0.00530 A7 -0.00687 -0.00026 0.00309 0.00272 -0.00054 A8 0.07300 0.00149 -0.01161 -0.01212 -0.00780 A9 -0.00220 0.00014 0.00392 -0.00066 -0.00024 A10 0.03100 0.00195 -0.00320 0.00555 -0.01215 A11 0.00024 0.00014 0.00107 -0.00012 0.00005 A12 -0.00111 0.00061 -0.00010 0.00032 0.00093 A13 0.00014 -0.00008 0.00006 0.00002 -0.00011 A14 0.00032 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00285 0.00045 0.01358 0.00400 -0.00230 D2 0.00360 -0.00011 -0.01435 -0.00416 0.00040 D3 0.01075 0.00173 -0.00220 -0.00051 -0.00805 D4 -0.00614 -0.00229 -0.00727 0.01083 0.01131 D5 -0.00293 -0.00043 -0.00012 0.00052 0.00080 D6 -0.00016 -0.00006 -0.00066 -0.00007 -0.00015 D7 0.04824 0.00190 0.01319 -0.01407 -0.01576 D8 -0.00147 -0.00003 0.00064 0.00015 -0.00010 D9 0.00004 0.00070 -0.00158 0.00063 -0.00506 D10 0.00053 0.00014 -0.00056 0.00024 -0.00054 D11 0.00076 0.00075 -0.00103 -0.00037 -0.00318 D12 -0.00042 -0.00016 0.00001 0.00037 -0.00061 D13 0.00069 0.00031 0.00011 0.00018 0.00022 B6 B7 B8 B9 B10 B6 0.85233 B7 0.01249 0.39074 B8 -0.00005 0.00036 0.22439 B9 -0.03126 0.00030 -0.10888 0.34081 B10 0.00062 0.00040 -0.00040 0.00901 0.37280 B11 0.00823 -0.00021 -0.00555 0.04119 0.00500 B12 -0.00011 -0.00006 0.00089 0.00032 -0.00028 B13 -0.00309 -0.00004 -0.00039 -0.00541 0.00141 B14 -0.00035 -0.00005 -0.00034 0.00128 -0.00009 B15 0.00099 0.00007 0.00007 -0.00328 0.00065 A1 0.02857 -0.00215 0.00006 -0.00043 0.00006 A2 0.02687 0.00451 0.00041 -0.00966 -0.00026 A3 -0.09285 -0.00110 0.00191 -0.02972 0.00006 A4 0.04036 0.00533 0.00012 0.00519 -0.00021 A5 -0.14363 0.05015 0.00012 0.01820 0.00162 A6 0.01380 0.00455 -0.00039 0.00010 -0.00096 A7 0.00142 -0.00112 0.63553 -0.19796 0.02485 A8 -0.07033 0.00248 -0.61822 0.33859 -0.03021 A9 0.00056 0.00091 0.00356 0.03107 -0.00316 A10 -0.03272 -0.00020 0.00653 0.18690 -0.00890 A11 0.00009 0.00002 0.00054 -0.00111 0.00391 A12 0.00213 0.00060 -0.00268 0.04338 -0.00467 A13 -0.00042 0.00024 -0.00002 0.00096 0.00069 A14 -0.00090 0.00030 0.00003 0.00398 0.00153 D1 0.00273 0.00034 0.00223 -0.02166 0.00049 D2 -0.00019 -0.00064 -0.00163 0.02257 -0.00048 D3 -0.01224 -0.00094 0.00099 0.01016 0.00014 D4 0.02361 0.00185 0.00017 -0.03468 -0.00460 D5 0.00161 0.00282 -0.00042 -0.00025 0.00068 D6 0.00004 0.00042 -0.02401 0.01426 -0.02703 D7 -0.04920 -0.00077 0.02347 0.04951 0.02956 D8 0.00072 0.00003 0.00742 -0.02204 -0.00422 D9 0.01023 0.00017 -0.01252 -0.00640 -0.01457 D10 -0.00091 0.00008 -0.00004 0.00033 0.00066 D11 0.00014 0.00056 -0.00041 0.05889 -0.00065 D12 0.00130 0.00006 0.00051 0.00192 -0.00151 D13 -0.00138 0.00038 0.00022 0.00936 -0.00177 B11 B12 B13 B14 B15 B11 0.31755 B12 0.00462 0.39096 B13 0.01783 0.00738 0.72892 B14 -0.00047 0.00125 0.00603 0.39702 B15 -0.00003 -0.00014 0.00527 0.00328 0.40259 A1 0.00009 0.00023 -0.00035 -0.00005 0.00001 A2 -0.00017 -0.00018 -0.00106 -0.00007 -0.00005 A3 -0.00256 -0.00042 -0.00159 -0.00019 -0.00031 A4 0.00049 0.00033 -0.00087 -0.00022 -0.00008 A5 -0.00930 -0.00123 0.00593 -0.00061 0.00044 A6 0.00016 -0.00003 -0.00073 -0.00017 0.00005 A7 0.05353 0.00310 0.00667 0.00323 -0.00117 A8 -0.03197 -0.00420 -0.00658 -0.00146 -0.01108 A9 -0.02704 -0.00227 0.00329 0.00032 -0.00146 A10 0.01017 -0.00049 -0.01161 0.00037 -0.00941 A11 0.03543 -0.00401 -0.04248 0.00172 -0.00509 A12 0.06268 -0.02501 0.00560 0.00814 -0.01523 A13 0.00549 -0.00222 0.04012 0.00082 -0.02171 A14 -0.00120 0.00538 0.04163 -0.02274 -0.00039 D1 -0.00179 -0.00055 -0.00065 -0.00019 -0.00045 D2 0.00168 0.00061 0.00103 0.00009 0.00011 D3 0.00114 0.00043 -0.00138 0.00038 0.00026 D4 0.00475 -0.00076 0.00131 -0.00032 0.00044 D5 -0.00049 -0.00007 0.00055 -0.00011 0.00052 D6 0.04782 -0.00204 0.01015 0.00194 0.00041 D7 -0.05515 0.00256 -0.00882 -0.00111 -0.00459 D8 0.03473 0.00388 -0.00160 -0.00082 0.00183 D9 -0.00117 -0.00530 0.01768 0.00292 -0.00661 D10 0.00630 -0.00348 -0.00340 0.00068 -0.00153 D11 0.02185 0.00247 0.01271 0.00070 -0.01354 D12 0.00086 -0.00024 -0.00002 0.00050 -0.00053 D13 0.00764 -0.00044 0.00078 -0.00005 -0.00688 A1 A2 A3 A4 A5 A1 0.26903 A2 0.00083 0.27346 A3 0.00594 0.03524 0.27881 A4 0.11812 0.00115 -0.00089 0.27658 A5 -0.17261 0.19432 -0.07537 0.14649 2.49667 A6 -0.00358 -0.01999 0.00660 0.01816 -0.27279 A7 -0.00056 -0.00008 -0.00770 -0.00019 -0.01194 A8 0.00083 0.02688 0.07487 0.01476 0.01983 A9 0.00020 -0.00759 0.00635 -0.00043 -0.01150 A10 0.00043 0.00760 -0.02298 0.01761 -0.07427 A11 0.00013 -0.00090 0.00018 0.00031 -0.00301 A12 0.00105 -0.00099 -0.00248 0.00004 -0.01037 A13 0.00046 -0.00004 -0.00059 -0.00008 -0.00163 A14 -0.00023 -0.00003 -0.00009 -0.00057 0.00054 D1 0.00444 -0.07843 -0.00364 0.00685 -0.01922 D2 0.00131 0.07698 0.00131 0.00082 0.00463 D3 -0.00469 -0.00214 -0.00268 -0.00635 -0.00258 D4 0.00023 0.09210 -0.02784 -0.00125 0.11753 D5 -0.00563 -0.00060 0.00083 0.00109 0.01218 D6 -0.00009 -0.00212 0.00204 -0.00013 0.00383 D7 -0.00189 -0.01997 0.09205 0.01737 -0.08276 D8 -0.00003 0.00265 -0.00003 -0.00018 -0.00048 D9 -0.00292 0.00442 -0.00469 0.00230 0.00270 D10 -0.00044 0.00008 -0.00091 -0.00026 -0.00054 D11 -0.00060 0.00014 -0.00077 0.00388 -0.01848 D12 -0.00001 0.00025 -0.00177 0.00087 0.00133 D13 -0.00010 -0.00055 -0.00160 -0.00025 0.00343 A6 A7 A8 A9 A10 A6 0.29759 A7 0.00212 3.58394 A8 -0.00240 -3.62583 4.51604 A9 -0.00134 -0.07203 0.05266 0.27019 A10 -0.00038 -0.10004 0.55043 0.04765 0.83596 A11 0.00018 -0.00918 0.00762 -0.01297 -0.00932 A12 -0.00144 0.04807 0.04872 0.00795 0.06520 A13 0.00001 0.00659 -0.00652 0.00030 0.00014 A14 -0.00027 -0.00347 0.01743 0.00016 0.01106 D1 0.00028 -0.00816 0.06515 0.00397 -0.01490 D2 0.00037 0.00670 -0.05678 -0.00419 0.01492 D3 0.00094 -0.00315 0.05099 0.00078 0.04779 D4 -0.01047 0.00005 -0.01524 -0.03331 -0.02404 D5 -0.00756 0.00038 -0.01014 0.00071 -0.00375 D6 -0.00184 -0.04613 0.05430 0.09108 -0.10675 D7 -0.00070 0.04547 0.16214 -0.06271 0.27593 D8 0.00055 -0.13483 0.14420 -0.01188 -0.06844 D9 0.00055 0.15878 -0.24728 0.07364 -0.08992 D10 0.00002 -0.00403 0.00756 -0.00502 0.00783 D11 -0.00031 -0.00939 0.20556 -0.00123 0.19900 D12 0.00031 -0.00520 0.00402 0.00250 0.01677 D13 0.00012 -0.00393 0.04391 0.00317 0.04469 A11 A12 A13 A14 D1 A11 0.29645 A12 0.15268 0.40633 A13 0.00331 0.02586 0.27198 A14 -0.01830 -0.01313 0.11949 0.27674 D1 -0.00146 -0.00057 -0.00023 0.00049 0.15276 D2 0.00128 0.00027 0.00033 -0.00002 -0.12442 D3 -0.00005 -0.00106 -0.00014 -0.00019 -0.01004 D4 0.00024 0.00180 0.00026 0.00021 -0.07601 D5 0.00012 -0.00108 0.00040 0.00023 0.01723 D6 -0.00670 0.03507 0.00647 0.00050 -0.00034 D7 0.00574 -0.02097 -0.00779 0.00117 0.07845 D8 0.01622 -0.00066 0.00039 0.00132 0.00148 D9 -0.02358 0.03045 0.00147 -0.00009 0.00074 D10 0.01444 0.01569 0.00022 0.00036 -0.00022 D11 -0.00899 0.06121 -0.00197 0.01319 0.00186 D12 0.00383 -0.00022 -0.00427 -0.00074 -0.00077 D13 0.00521 0.01697 0.00118 0.00452 -0.00111 D2 D3 D4 D5 D6 D2 0.12401 D3 0.00005 0.14166 D4 0.05658 -0.13492 0.41193 D5 -0.00022 0.04861 -0.06890 0.09529 D6 0.00026 -0.00018 0.00058 0.00075 0.50726 D7 -0.07780 0.05153 -0.27913 -0.00311 -0.51103 D8 -0.00140 -0.00045 -0.00100 -0.00003 0.15910 D9 -0.00049 0.01630 -0.01933 -0.00106 0.18039 D10 0.00028 -0.00072 0.00147 -0.00070 -0.00140 D11 -0.00145 0.01955 -0.01993 -0.00226 0.00236 D12 0.00117 -0.00024 0.00138 -0.00020 -0.00606 D13 0.00102 -0.00058 0.00117 0.00060 -0.00210 D7 D8 D9 D10 D11 D7 0.91271 D8 -0.15687 0.24100 D9 -0.15367 -0.12504 0.28673 D10 0.00344 0.00208 -0.00179 0.10244 D11 0.09055 0.00535 0.02063 -0.09606 0.24443 D12 0.00489 -0.00208 -0.00107 -0.03205 0.03221 D13 0.01694 -0.00097 0.01317 -0.04223 0.08537 D12 D13 D12 0.08995 D13 -0.01477 0.10163 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 106.72962 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68327 -0.00006 -0.00083 0.00079 -0.00005 4.68323 B2 2.02744 0.00102 0.00321 -0.00232 0.00088 2.02832 B3 2.04711 0.00016 0.00049 -0.00034 0.00014 2.04725 B4 2.04815 -0.00005 -0.00018 0.00014 -0.00004 2.04811 B5 2.02438 -0.00017 -0.00053 0.00040 -0.00013 2.02425 B6 2.48954 -0.00010 -0.00021 0.00013 -0.00008 2.48946 B7 2.03139 0.00073 0.00226 -0.00163 0.00063 2.03201 B8 4.13266 -0.00013 0.00040 -0.00052 -0.00012 4.13253 B9 2.98968 -0.00002 0.00095 -0.00099 -0.00004 2.98964 B10 2.04685 0.00027 0.00083 -0.00059 0.00024 2.04709 B11 2.84191 -0.00002 -0.00030 0.00028 -0.00002 2.84189 B12 2.03121 0.00081 0.00250 -0.00181 0.00070 2.03191 B13 2.48949 -0.00008 -0.00015 0.00009 -0.00006 2.48943 B14 2.02825 0.00066 0.00201 -0.00145 0.00055 2.02880 B15 2.02438 -0.00017 -0.00052 0.00039 -0.00013 2.02425 A1 2.65654 0.00001 -0.00003 0.00002 -0.00001 2.65653 A2 1.56516 -0.00001 0.00042 -0.00045 -0.00003 1.56513 A3 2.36765 0.00001 0.00097 -0.00099 -0.00002 2.36763 A4 1.59804 0.00002 0.00015 -0.00011 0.00004 1.59808 A5 0.53547 -0.00002 0.00017 -0.00017 -0.00001 0.53546 A6 2.09240 0.00002 0.00007 -0.00005 0.00002 2.09242 A7 2.39435 -0.00010 -0.00060 0.00060 0.00000 2.39435 A8 1.90608 0.00006 -0.00039 0.00042 0.00002 1.90611 A9 1.89283 -0.00001 -0.00023 0.00022 -0.00001 1.89282 A10 1.90609 0.00001 -0.00041 0.00043 0.00002 1.90611 A11 2.03740 -0.00004 -0.00003 -0.00001 -0.00004 2.03735 A12 2.14265 0.00005 -0.00026 0.00030 0.00004 2.14269 A13 2.13099 0.00001 0.00008 -0.00008 0.00000 2.13099 A14 2.12834 0.00000 0.00007 -0.00005 0.00001 2.12835 D1 2.77874 -0.00002 0.00190 -0.00199 -0.00009 2.77865 D2 0.75302 0.00000 0.00080 -0.00084 -0.00003 0.75299 D3 -0.49775 -0.00001 0.00066 -0.00069 -0.00003 -0.49777 D4 2.51236 0.00001 -0.00138 0.00142 0.00003 2.51239 D5 2.98003 0.00001 -0.00202 0.00208 0.00006 2.98009 D6 1.38618 -0.00003 -0.00261 0.00265 0.00004 1.38622 D7 1.40331 -0.00001 -0.00202 0.00206 0.00003 1.40334 D8 1.11768 0.00002 0.00090 -0.00090 0.00000 1.11768 D9 -0.99301 0.00011 0.00115 -0.00111 0.00004 -0.99297 D10 -1.58145 -0.00003 -0.00009 0.00005 -0.00003 -1.58149 D11 1.40334 -0.00003 -0.00204 0.00207 0.00003 1.40337 D12 -2.99625 -0.00001 0.00181 -0.00187 -0.00006 -2.99631 D13 0.15506 -0.00001 0.00244 -0.00250 -0.00007 0.15499 Item Value Threshold Pt 40 Converged? Maximum Force 0.001023 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.000884 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in energy=-4.170649D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.478257( 1) 3 3 H 2 1.073342( 2) 1 152.208( 16) 4 4 H 1 1.083360( 3) 2 89.675( 17) 3 159.205( 30) 0 5 5 H 1 1.083811( 4) 2 135.655( 18) 3 43.143( 31) 0 6 6 H 2 1.071185( 5) 1 91.563( 19) 4 -28.520( 32) 0 7 7 C 2 1.317363( 6) 1 30.679( 20) 4 143.950( 33) 0 8 8 H 7 1.075295( 7) 2 119.887( 21) 1 170.747( 34) 0 9 9 H 1 2.186842( 8) 7 137.186( 22) 2 79.425( 35) 0 10 10 C 1 1.582049( 9) 7 109.212( 23) 2 80.405( 36) 0 11 11 H 10 1.083272( 10) 1 108.450( 24) 7 64.038( 37) 0 12 12 C 10 1.503863( 11) 1 109.212( 25) 7 -56.893( 38) 0 13 13 H 12 1.075239( 12) 10 116.732( 26) 1 -90.612( 39) 0 14 14 C 12 1.317347( 13) 10 122.767( 27) 1 80.407( 40) 0 15 15 H 14 1.073596( 14) 12 122.097( 28) 10 -171.676( 41) 0 16 16 H 14 1.071188( 15) 12 121.946( 29) 10 8.880( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.478257 3 1 0 0.500461 0.000000 3.427784 4 1 0 -1.012769 -0.384616 0.006138 5 1 0 0.552747 -0.518034 -0.775086 6 1 0 -1.061068 0.143936 2.507477 7 6 0 0.648479 -0.176861 1.345278 8 1 0 1.715163 -0.312391 1.353965 9 1 0 -0.542738 1.662358 -1.313118 10 6 0 -0.051793 1.540971 -0.354406 11 1 0 0.963983 1.905714 -0.447349 12 6 0 -0.787072 2.274459 0.733236 13 1 0 -1.849617 2.383743 0.609970 14 6 0 -0.219535 2.617245 1.871569 15 1 0 -0.783100 3.021996 2.690825 16 1 0 0.834773 2.516725 2.032107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.478257 0.000000 3 H 3.464126 1.073342 0.000000 4 H 1.083360 2.699074 3.761044 0.000000 5 H 1.083811 3.340378 4.234998 1.754695 0.000000 6 H 2.726540 1.071185 1.818256 2.557028 3.717233 7 C 1.503854 1.317363 2.095238 2.143875 2.149768 8 H 2.207396 2.074465 2.423596 3.043595 2.434411 9 H 2.186842 4.175227 5.131067 2.480216 2.498735 10 C 1.582049 3.225098 4.121231 2.182053 2.186765 11 H 2.182002 3.622178 4.343185 3.059218 2.480137 12 C 2.516005 2.972834 3.753864 2.765916 3.445020 13 H 3.078210 3.548776 4.375520 2.954445 4.013732 14 C 3.225049 2.695595 3.128925 3.622185 4.175066 15 H 4.121437 3.129040 3.364981 4.343420 5.131163 16 H 3.340690 2.688828 2.897168 3.991960 4.143625 6 7 8 9 10 6 H 0.000000 7 C 2.091929 0.000000 8 H 3.040771 1.075295 0.000000 9 H 4.143816 3.445111 4.013862 0.000000 10 C 3.340766 2.516000 3.078250 1.083923 0.000000 11 H 3.991953 2.765894 2.954487 1.754705 1.083272 12 C 2.786060 2.905920 3.652161 2.149867 1.503863 13 H 3.039585 3.652102 4.531040 2.434460 2.207364 14 C 2.688831 2.972786 3.548766 3.340434 2.478199 15 H 2.897259 3.754011 4.375689 4.235321 3.464344 16 H 3.074136 2.786009 3.039550 3.717259 2.726452 11 12 13 14 15 11 H 0.000000 12 C 2.143816 0.000000 13 H 3.043481 1.075239 0.000000 14 C 2.698958 1.317347 2.074445 0.000000 15 H 3.761185 2.095467 2.423795 1.073596 0.000000 16 H 2.556899 2.091923 3.040741 1.071188 1.818439 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.208 C2-C1-H4= 89.6754 C2-C1-H5=135.6554 H4-C1-H5=108.1275 C1-C2-H6= 91.5631 H3-C2-H6=115.959 C1-C2-C7= 30.6795 H3-C2-C7=122.0937 H6-C2-C7=121.9451 C2-C7-H8=119.8867 C2-C1-H9=126.9031 H4-C1-H9= 92.365 H5-C1-H9= 93.4681 C2-C1-C10=102.9451 H4-C1-C10=108.4495 H5-C1-C10=108.7872 H9-C1-C10= 27.9856 C1-C10-H11=108.4504 C1-C10-C12=109.2118 H11-C10-C12=110.8726 C10-C12-H13=116.7318 C10-C12-C14=122.7673 H13-C12-C14=119.8906 C12-C14-H15=122.0966 C12-C14-H16=121.9457 H15-C14-H16=115.9556 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761920 1.220352 0.212396 2 6 0 -1.314475 -1.193999 0.298111 3 1 0 -1.676194 -2.101649 -0.146179 4 1 0 -0.816485 1.264920 1.293463 5 1 0 -1.235317 2.110149 -0.186105 6 1 0 -0.869424 -1.291429 1.267583 7 6 0 -1.420299 -0.028270 -0.306309 8 1 0 -1.867689 0.030552 -1.282343 9 1 0 1.235541 2.110149 0.186102 10 6 0 0.762028 1.220283 -0.212412 11 1 0 0.816611 1.264816 -1.293390 12 6 0 1.420305 -0.028387 0.306337 13 1 0 1.867654 0.030410 1.282329 14 6 0 1.314352 -1.194062 -0.298128 15 1 0 1.676063 -2.102011 0.146172 16 1 0 0.869292 -1.291410 -1.267606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5972052 3.6633171 2.3298615 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2849673285 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.674729956 A.U. after 7 cycles Convg = 0.7606D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.39D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000909811 0.001676115 0.001031330 2 6 0.002670463 -0.014530607 0.002166687 3 1 0.000618821 -0.002225954 0.000645010 4 1 -0.000201086 0.000167700 0.000235923 5 1 -0.000275936 0.000039804 0.000046492 6 1 0.000382962 -0.000854036 0.000435150 7 6 0.000578584 -0.002766272 0.000144591 8 1 0.000454442 -0.000547010 -0.000232115 9 1 0.000304215 -0.000020114 0.000147448 10 6 0.000719204 -0.001058854 0.001655419 11 1 0.000239763 -0.000025892 0.000292857 12 6 -0.000510500 0.002533635 -0.001124780 13 1 -0.000467525 0.000391016 -0.000478453 14 6 -0.002669502 0.014065506 -0.004384551 15 1 -0.000532771 0.002201552 -0.000575828 16 1 -0.000401323 0.000953411 -0.000005179 ------------------------------------------------------------------- Cartesian Forces: Max 0.014530607 RMS 0.003185777 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.010521( 1) 3 H 2 0.000859( 2) 1 -0.000500( 16) 4 H 1 0.000130( 3) 2 -0.000481( 17) 3 -0.002334( 30) 0 5 H 1 -0.000193( 4) 2 0.000268( 18) 3 0.000229( 31) 0 6 H 2 -0.000482( 5) 1 0.000908( 19) 4 0.001608( 32) 0 7 C 2 -0.012819( 6) 1 -0.018780( 20) 4 0.001193( 33) 0 8 H 7 0.000518( 7) 2 0.000559( 21) 1 0.000818( 34) 0 9 H 1 -0.000179( 8) 7 -0.000814( 22) 2 0.000587( 35) 0 10 C 1 0.019719( 9) 7 0.086813( 23) 2 0.032445( 36) 0 11 H 10 0.000191( 10) 1 -0.000343( 24) 7 -0.000547( 37) 0 12 C 10 0.007315( 11) 1 0.085885( 25) 7 -0.019290( 38) 0 13 H 12 0.000557( 12) 10 -0.000403( 26) 1 -0.000910( 39) 0 14 C 12 -0.001362( 13) 10 0.024087( 27) 1 0.034731( 40) 0 15 H 14 0.000670( 14) 12 -0.001222( 28) 10 -0.003706( 41) 0 16 H 14 -0.000485( 15) 12 0.000781( 29) 10 0.001422( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.086813199 RMS 0.021397800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 40 Step number 21 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28596 B2 0.00100 0.39692 B3 0.00151 -0.00009 0.37232 B4 0.00688 0.00027 0.00405 0.37170 B5 -0.00189 0.00327 0.00065 -0.00015 0.40276 B6 -0.18100 0.00362 0.00428 -0.00716 0.00878 B7 0.00010 0.00125 -0.00028 0.00118 -0.00014 B8 0.00079 0.00010 0.00042 0.00060 0.00010 B9 0.03031 0.00051 0.00566 0.00489 -0.00324 B10 -0.00005 0.00004 -0.00091 0.00083 -0.00003 B11 -0.00589 0.00007 0.00013 -0.00066 0.00078 B12 -0.00008 -0.00005 0.00040 0.00008 0.00007 B13 0.00385 -0.00019 0.00037 -0.00009 0.00163 B14 0.00012 0.00013 0.00004 0.00003 0.00023 B15 0.00081 0.00023 -0.00003 -0.00002 -0.00011 A1 0.00907 0.00071 0.00097 0.00109 -0.02133 A2 0.00988 -0.00092 -0.00359 -0.01634 0.00222 A3 0.07999 0.00217 -0.00714 0.00071 -0.00016 A4 0.00035 -0.02267 0.00136 -0.00060 -0.00102 A5 0.42731 -0.03496 0.02879 -0.00797 0.03609 A6 -0.00660 -0.00182 -0.00398 0.00117 0.00530 A7 -0.00687 -0.00026 0.00309 0.00272 -0.00054 A8 0.07300 0.00149 -0.01161 -0.01212 -0.00780 A9 -0.00220 0.00014 0.00392 -0.00066 -0.00024 A10 0.03099 0.00195 -0.00320 0.00555 -0.01214 A11 0.00024 0.00014 0.00107 -0.00012 0.00005 A12 -0.00110 0.00060 -0.00010 0.00032 0.00093 A13 0.00014 -0.00008 0.00006 0.00002 -0.00011 A14 0.00032 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00285 0.00045 0.01358 0.00400 -0.00229 D2 0.00360 -0.00011 -0.01435 -0.00416 0.00040 D3 0.01075 0.00173 -0.00220 -0.00051 -0.00804 D4 -0.00614 -0.00229 -0.00727 0.01083 0.01131 D5 -0.00293 -0.00043 -0.00012 0.00052 0.00080 D6 -0.00016 -0.00006 -0.00066 -0.00007 -0.00015 D7 0.04823 0.00190 0.01319 -0.01407 -0.01575 D8 -0.00147 -0.00003 0.00064 0.00015 -0.00010 D9 0.00003 0.00070 -0.00158 0.00063 -0.00505 D10 0.00053 0.00014 -0.00056 0.00024 -0.00054 D11 0.00076 0.00075 -0.00103 -0.00037 -0.00318 D12 -0.00042 -0.00016 0.00001 0.00037 -0.00061 D13 0.00069 0.00031 0.00011 0.00018 0.00022 B6 B7 B8 B9 B10 B6 0.85251 B7 0.01250 0.38997 B8 -0.00005 0.00036 0.22448 B9 -0.03126 0.00030 -0.10892 0.34082 B10 0.00062 0.00040 -0.00040 0.00901 0.37252 B11 0.00823 -0.00021 -0.00555 0.04119 0.00500 B12 -0.00011 -0.00006 0.00089 0.00032 -0.00028 B13 -0.00309 -0.00004 -0.00039 -0.00541 0.00141 B14 -0.00034 -0.00005 -0.00034 0.00128 -0.00009 B15 0.00099 0.00007 0.00007 -0.00328 0.00065 A1 0.02857 -0.00215 0.00006 -0.00043 0.00006 A2 0.02687 0.00451 0.00041 -0.00967 -0.00026 A3 -0.09285 -0.00110 0.00191 -0.02972 0.00006 A4 0.04036 0.00533 0.00012 0.00519 -0.00022 A5 -0.14365 0.05017 0.00012 0.01820 0.00162 A6 0.01380 0.00455 -0.00039 0.00011 -0.00097 A7 0.00142 -0.00112 0.63588 -0.19819 0.02485 A8 -0.07033 0.00248 -0.61856 0.33877 -0.03022 A9 0.00056 0.00091 0.00357 0.03107 -0.00316 A10 -0.03271 -0.00020 0.00653 0.18684 -0.00891 A11 0.00009 0.00002 0.00054 -0.00111 0.00391 A12 0.00213 0.00060 -0.00268 0.04337 -0.00467 A13 -0.00042 0.00024 -0.00002 0.00096 0.00070 A14 -0.00090 0.00030 0.00003 0.00398 0.00153 D1 0.00274 0.00034 0.00223 -0.02166 0.00049 D2 -0.00019 -0.00064 -0.00163 0.02257 -0.00048 D3 -0.01223 -0.00094 0.00099 0.01015 0.00014 D4 0.02360 0.00185 0.00017 -0.03466 -0.00461 D5 0.00161 0.00282 -0.00042 -0.00025 0.00068 D6 0.00004 0.00042 -0.02402 0.01427 -0.02704 D7 -0.04919 -0.00077 0.02348 0.04947 0.02957 D8 0.00072 0.00003 0.00743 -0.02204 -0.00422 D9 0.01024 0.00017 -0.01253 -0.00639 -0.01457 D10 -0.00091 0.00008 -0.00004 0.00033 0.00066 D11 0.00014 0.00056 -0.00041 0.05886 -0.00065 D12 0.00130 0.00006 0.00051 0.00192 -0.00151 D13 -0.00138 0.00038 0.00022 0.00936 -0.00177 B11 B12 B13 B14 B15 B11 0.31756 B12 0.00463 0.39010 B13 0.01782 0.00739 0.72905 B14 -0.00047 0.00125 0.00604 0.39633 B15 -0.00003 -0.00014 0.00527 0.00328 0.40275 A1 0.00009 0.00023 -0.00035 -0.00005 0.00001 A2 -0.00017 -0.00018 -0.00106 -0.00007 -0.00005 A3 -0.00256 -0.00042 -0.00159 -0.00019 -0.00031 A4 0.00049 0.00033 -0.00087 -0.00022 -0.00008 A5 -0.00929 -0.00123 0.00593 -0.00060 0.00044 A6 0.00016 -0.00003 -0.00073 -0.00017 0.00005 A7 0.05353 0.00310 0.00667 0.00323 -0.00118 A8 -0.03197 -0.00420 -0.00658 -0.00146 -0.01108 A9 -0.02704 -0.00228 0.00329 0.00032 -0.00146 A10 0.01017 -0.00049 -0.01161 0.00037 -0.00941 A11 0.03541 -0.00401 -0.04247 0.00172 -0.00509 A12 0.06268 -0.02502 0.00560 0.00814 -0.01523 A13 0.00549 -0.00222 0.04012 0.00081 -0.02170 A14 -0.00120 0.00539 0.04163 -0.02275 -0.00038 D1 -0.00179 -0.00055 -0.00065 -0.00019 -0.00045 D2 0.00168 0.00061 0.00103 0.00010 0.00011 D3 0.00114 0.00043 -0.00138 0.00038 0.00026 D4 0.00475 -0.00076 0.00131 -0.00032 0.00044 D5 -0.00049 -0.00007 0.00055 -0.00011 0.00052 D6 0.04783 -0.00204 0.01015 0.00194 0.00041 D7 -0.05515 0.00256 -0.00882 -0.00112 -0.00458 D8 0.03473 0.00388 -0.00159 -0.00082 0.00183 D9 -0.00116 -0.00530 0.01768 0.00292 -0.00660 D10 0.00630 -0.00348 -0.00340 0.00068 -0.00153 D11 0.02185 0.00247 0.01270 0.00070 -0.01353 D12 0.00086 -0.00024 -0.00002 0.00050 -0.00053 D13 0.00764 -0.00044 0.00078 -0.00005 -0.00688 A1 A2 A3 A4 A5 A1 0.26900 A2 0.00083 0.27347 A3 0.00594 0.03523 0.27881 A4 0.11811 0.00115 -0.00089 0.27656 A5 -0.17259 0.19431 -0.07536 0.14649 2.49647 A6 -0.00357 -0.01999 0.00659 0.01815 -0.27277 A7 -0.00056 -0.00008 -0.00770 -0.00019 -0.01194 A8 0.00083 0.02688 0.07488 0.01475 0.01985 A9 0.00020 -0.00759 0.00635 -0.00043 -0.01151 A10 0.00043 0.00760 -0.02298 0.01760 -0.07424 A11 0.00013 -0.00090 0.00018 0.00031 -0.00301 A12 0.00105 -0.00099 -0.00248 0.00004 -0.01037 A13 0.00046 -0.00004 -0.00059 -0.00008 -0.00163 A14 -0.00023 -0.00003 -0.00009 -0.00057 0.00053 D1 0.00444 -0.07843 -0.00364 0.00685 -0.01921 D2 0.00131 0.07698 0.00131 0.00082 0.00463 D3 -0.00469 -0.00214 -0.00268 -0.00635 -0.00257 D4 0.00023 0.09211 -0.02784 -0.00124 0.11750 D5 -0.00563 -0.00060 0.00083 0.00109 0.01216 D6 -0.00009 -0.00213 0.00204 -0.00013 0.00382 D7 -0.00189 -0.01998 0.09205 0.01736 -0.08274 D8 -0.00003 0.00266 -0.00003 -0.00018 -0.00048 D9 -0.00292 0.00442 -0.00469 0.00230 0.00271 D10 -0.00044 0.00008 -0.00091 -0.00026 -0.00054 D11 -0.00060 0.00014 -0.00077 0.00388 -0.01847 D12 -0.00001 0.00025 -0.00177 0.00087 0.00132 D13 -0.00010 -0.00055 -0.00160 -0.00025 0.00343 A6 A7 A8 A9 A10 A6 0.29758 A7 0.00212 3.58519 A8 -0.00240 -3.62709 4.51715 A9 -0.00134 -0.07202 0.05265 0.27019 A10 -0.00038 -0.10005 0.55029 0.04765 0.83581 A11 0.00018 -0.00918 0.00762 -0.01297 -0.00932 A12 -0.00144 0.04807 0.04869 0.00794 0.06518 A13 0.00001 0.00659 -0.00652 0.00030 0.00014 A14 -0.00027 -0.00347 0.01743 0.00016 0.01105 D1 0.00028 -0.00816 0.06515 0.00397 -0.01490 D2 0.00037 0.00670 -0.05678 -0.00419 0.01492 D3 0.00094 -0.00315 0.05096 0.00078 0.04776 D4 -0.01047 0.00005 -0.01522 -0.03331 -0.02400 D5 -0.00755 0.00038 -0.01014 0.00071 -0.00375 D6 -0.00184 -0.04614 0.05430 0.09109 -0.10676 D7 -0.00070 0.04547 0.16205 -0.06272 0.27585 D8 0.00055 -0.13481 0.14418 -0.01188 -0.06844 D9 0.00055 0.15878 -0.24728 0.07364 -0.08993 D10 0.00002 -0.00403 0.00755 -0.00502 0.00783 D11 -0.00031 -0.00939 0.20547 -0.00123 0.19891 D12 0.00031 -0.00520 0.00402 0.00250 0.01678 D13 0.00012 -0.00393 0.04388 0.00317 0.04466 A11 A12 A13 A14 D1 A11 0.29643 A12 0.15267 0.40631 A13 0.00330 0.02585 0.27197 A14 -0.01829 -0.01312 0.11947 0.27672 D1 -0.00146 -0.00057 -0.00023 0.00049 0.15276 D2 0.00128 0.00027 0.00033 -0.00002 -0.12442 D3 -0.00005 -0.00106 -0.00014 -0.00019 -0.01003 D4 0.00024 0.00179 0.00026 0.00021 -0.07601 D5 0.00012 -0.00108 0.00040 0.00023 0.01723 D6 -0.00669 0.03507 0.00647 0.00050 -0.00034 D7 0.00574 -0.02097 -0.00779 0.00117 0.07845 D8 0.01622 -0.00066 0.00039 0.00132 0.00148 D9 -0.02358 0.03043 0.00147 -0.00009 0.00074 D10 0.01444 0.01568 0.00022 0.00036 -0.00022 D11 -0.00899 0.06118 -0.00197 0.01319 0.00186 D12 0.00383 -0.00022 -0.00427 -0.00074 -0.00077 D13 0.00521 0.01696 0.00118 0.00452 -0.00111 D2 D3 D4 D5 D6 D2 0.12402 D3 0.00005 0.14164 D4 0.05658 -0.13490 0.41191 D5 -0.00022 0.04861 -0.06889 0.09528 D6 0.00026 -0.00018 0.00058 0.00075 0.50709 D7 -0.07780 0.05150 -0.27910 -0.00311 -0.51086 D8 -0.00140 -0.00045 -0.00100 -0.00003 0.15911 D9 -0.00049 0.01629 -0.01933 -0.00106 0.18039 D10 0.00028 -0.00072 0.00147 -0.00070 -0.00140 D11 -0.00145 0.01954 -0.01991 -0.00225 0.00236 D12 0.00117 -0.00024 0.00138 -0.00020 -0.00606 D13 0.00102 -0.00058 0.00117 0.00060 -0.00210 D7 D8 D9 D10 D11 D7 0.91246 D8 -0.15687 0.24101 D9 -0.15369 -0.12504 0.28673 D10 0.00344 0.00208 -0.00178 0.10243 D11 0.09049 0.00535 0.02062 -0.09606 0.24433 D12 0.00489 -0.00208 -0.00107 -0.03205 0.03221 D13 0.01693 -0.00097 0.01316 -0.04223 0.08534 D12 D13 D12 0.08994 D13 -0.01476 0.10161 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 91.38514 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68323 -0.00004 -0.00095 0.00107 0.00012 4.68334 B2 2.02832 0.00058 0.00448 -0.00628 -0.00180 2.02652 B3 2.04725 0.00010 0.00068 -0.00097 -0.00029 2.04697 B4 2.04811 -0.00003 -0.00024 0.00032 0.00008 2.04819 B5 2.02425 -0.00010 -0.00070 0.00097 0.00026 2.02451 B6 2.48946 -0.00006 -0.00032 0.00048 0.00016 2.48962 B7 2.03201 0.00043 0.00315 -0.00442 -0.00127 2.03074 B8 4.13253 -0.00008 0.00029 -0.00007 0.00022 4.13275 B9 2.98964 -0.00002 0.00098 -0.00093 0.00005 2.98969 B10 2.04709 0.00016 0.00116 -0.00164 -0.00048 2.04661 B11 2.84189 -0.00001 -0.00034 0.00039 0.00005 2.84194 B12 2.03191 0.00047 0.00350 -0.00491 -0.00142 2.03049 B13 2.48943 -0.00005 -0.00024 0.00037 0.00013 2.48955 B14 2.02880 0.00038 0.00279 -0.00391 -0.00112 2.02768 B15 2.02425 -0.00010 -0.00069 0.00095 0.00026 2.02451 A1 2.65653 0.00001 -0.00004 0.00005 0.00001 2.65654 A2 1.56513 0.00000 0.00042 -0.00039 0.00003 1.56516 A3 2.36763 0.00001 0.00103 -0.00104 -0.00001 2.36763 A4 1.59808 0.00001 0.00021 -0.00029 -0.00008 1.59800 A5 0.53546 -0.00002 0.00017 -0.00016 0.00001 0.53547 A6 2.09242 0.00001 0.00009 -0.00012 -0.00003 2.09238 A7 2.39435 -0.00006 -0.00065 0.00067 0.00003 2.39437 A8 1.90611 0.00003 -0.00040 0.00037 -0.00003 1.90608 A9 1.89282 -0.00001 -0.00026 0.00029 0.00003 1.89285 A10 1.90611 0.00000 -0.00041 0.00039 -0.00002 1.90608 A11 2.03735 -0.00002 -0.00008 0.00016 0.00008 2.03743 A12 2.14269 0.00003 -0.00023 0.00015 -0.00008 2.14262 A13 2.13099 0.00001 0.00009 -0.00009 0.00000 2.13098 A14 2.12835 0.00000 0.00009 -0.00012 -0.00003 2.12833 D1 2.77865 -0.00001 0.00195 -0.00185 0.00010 2.77875 D2 0.75299 0.00000 0.00085 -0.00081 0.00004 0.75303 D3 -0.49777 -0.00001 0.00068 -0.00065 0.00003 -0.49774 D4 2.51239 0.00000 -0.00145 0.00144 -0.00001 2.51238 D5 2.98009 0.00000 -0.00211 0.00208 -0.00003 2.98006 D6 1.38622 -0.00002 -0.00277 0.00280 0.00004 1.38626 D7 1.40334 -0.00002 -0.00214 0.00216 0.00002 1.40336 D8 1.11768 0.00002 0.00096 -0.00100 -0.00004 1.11764 D9 -0.99297 0.00008 0.00129 -0.00142 -0.00013 -0.99310 D10 -1.58149 -0.00002 -0.00012 0.00019 0.00007 -1.58142 D11 1.40337 -0.00002 -0.00217 0.00220 0.00003 1.40340 D12 -2.99631 -0.00001 0.00189 -0.00185 0.00004 -2.99627 D13 0.15499 -0.00001 0.00255 -0.00251 0.00004 0.15503 Item Value Threshold Pt 40 Converged? Maximum Force 0.000584 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.001804 0.001800 NO RMS Displacement 0.000457 0.001200 YES Predicted change in energy=-1.713060D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.478318( 1) 3 3 H 2 1.072388( 2) 1 152.209( 16) 4 4 H 1 1.083209( 3) 2 89.677( 17) 3 159.211( 30) 0 5 5 H 1 1.083856( 4) 2 135.655( 18) 3 43.145( 31) 0 6 6 H 2 1.071325( 5) 1 91.559( 19) 4 -28.518( 32) 0 7 7 C 2 1.317448( 6) 1 30.680( 20) 4 143.949( 33) 0 8 8 H 7 1.074621( 7) 2 119.885( 21) 1 170.745( 34) 0 9 9 H 1 2.186960( 8) 7 137.188( 22) 2 79.427( 35) 0 10 10 C 1 1.582075( 9) 7 109.210( 23) 2 80.407( 36) 0 11 11 H 10 1.083018( 10) 1 108.452( 24) 7 64.036( 37) 0 12 12 C 10 1.503888( 11) 1 109.211( 25) 7 -56.900( 38) 0 13 13 H 12 1.074490( 12) 10 116.736( 26) 1 -90.609( 39) 0 14 14 C 12 1.317415( 13) 10 122.763( 27) 1 80.409( 40) 0 15 15 H 14 1.073002( 14) 12 122.096( 28) 10 -171.673( 41) 0 16 16 H 14 1.071326( 15) 12 121.944( 29) 10 8.882( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.478318 3 1 0 0.500002 0.000000 3.427009 4 1 0 -1.012668 -0.384460 0.006101 5 1 0 0.552756 -0.518079 -0.775112 6 1 0 -1.061199 0.144030 2.507456 7 6 0 0.648513 -0.176947 1.345274 8 1 0 1.714517 -0.312477 1.354001 9 1 0 -0.542599 1.662479 -1.313218 10 6 0 -0.051591 1.541013 -0.354368 11 1 0 0.963985 1.905571 -0.447277 12 6 0 -0.786910 2.274531 0.733261 13 1 0 -1.848705 2.383836 0.610092 14 6 0 -0.219319 2.617209 1.871679 15 1 0 -0.782547 3.021716 2.690509 16 1 0 0.835121 2.516573 2.032204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.478318 0.000000 3 H 3.463292 1.072388 0.000000 4 H 1.083209 2.699105 3.760132 0.000000 5 H 1.083856 3.340473 4.234266 1.754622 0.000000 6 H 2.726578 1.071325 1.817600 2.557037 3.717324 7 C 1.503875 1.317448 2.094513 2.143821 2.149786 8 H 2.206928 2.073958 2.422818 3.042952 2.434150 9 H 2.186960 4.175404 5.130361 2.480227 2.498838 10 C 1.582075 3.225135 4.120411 2.181984 2.186806 11 H 2.181863 3.622096 4.342415 3.058913 2.480053 12 C 2.516026 2.972867 3.753120 2.765856 3.445078 13 H 3.077759 3.548331 4.374257 2.954188 4.013343 14 C 3.225068 2.695532 3.128299 3.622126 4.175121 15 H 4.120920 3.128605 3.364243 4.342929 5.130664 16 H 3.340721 2.688788 2.896709 3.991918 4.143654 6 7 8 9 10 6 H 0.000000 7 C 2.092083 0.000000 8 H 3.040306 1.074621 0.000000 9 H 4.143933 3.445260 4.013612 0.000000 10 C 3.340795 2.516012 3.077838 1.084083 0.000000 11 H 3.991847 2.765799 2.954258 1.754634 1.083018 12 C 2.786043 2.905983 3.651720 2.149970 1.503888 13 H 3.039225 3.651602 4.529907 2.434213 2.206843 14 C 2.688789 2.972800 3.548348 3.340596 2.478228 15 H 2.896934 3.753536 4.374749 4.234965 3.463821 16 H 3.074223 2.785990 3.039214 3.717450 2.726481 11 12 13 14 15 11 H 0.000000 12 C 2.143696 0.000000 13 H 3.042695 1.074490 0.000000 14 C 2.698925 1.317415 2.073876 0.000000 15 H 3.760566 2.095023 2.423162 1.073002 0.000000 16 H 2.556904 2.092085 3.040221 1.071326 1.818072 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2088 C2-C1-H4= 89.6773 C2-C1-H5=135.655 H4-C1-H5=108.1287 C1-C2-H6= 91.5585 H3-C2-H6=115.9626 C1-C2-C7= 30.6801 H3-C2-C7=122.0944 H6-C2-C7=121.9409 C2-C7-H8=119.8848 C2-C1-H9=126.904 H4-C1-H9= 92.3636 H5-C1-H9= 93.4666 C2-C1-C10=102.9435 H4-C1-C10=108.4508 H5-C1-C10=108.7861 H9-C1-C10= 27.9888 C1-C10-H11=108.4522 C1-C10-C12=109.2105 H11-C10-C12=110.8767 C10-C12-H13=116.7363 C10-C12-C14=122.7629 H13-C12-C14=119.8903 C12-C14-H15=122.0964 C12-C14-H16=121.9441 H15-C14-H16=115.9574 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761972 1.220317 0.212392 2 6 0 -1.314433 -1.194122 0.298020 3 1 0 -1.675722 -2.100987 -0.145918 4 1 0 -0.816562 1.264881 1.293307 5 1 0 -1.235398 2.110130 -0.186162 6 1 0 -0.869363 -1.291482 1.267644 7 6 0 -1.420308 -0.028310 -0.306417 8 1 0 -1.867373 0.030433 -1.281861 9 1 0 1.235541 2.110289 0.186201 10 6 0 0.762003 1.220287 -0.212414 11 1 0 0.816612 1.264831 -1.293137 12 6 0 1.420315 -0.028349 0.306445 13 1 0 1.867302 0.030391 1.281781 14 6 0 1.314367 -1.194082 -0.298058 15 1 0 1.675830 -2.101534 0.146023 16 1 0 0.869298 -1.291403 -1.267688 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5973723 3.6635143 2.3299213 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2950206875 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.674721562 A.U. after 7 cycles Convg = 0.9685D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.28D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000789953 0.001698768 0.001018648 2 6 0.002285409 -0.014528018 0.001468707 3 1 0.000950535 -0.002229349 0.001280172 4 1 -0.000296071 0.000131017 0.000238950 5 1 -0.000291965 0.000054538 0.000063343 6 1 0.000482990 -0.000869808 0.000422371 7 6 0.000027087 -0.002685953 0.000214303 8 1 0.000948450 -0.000611347 -0.000234363 9 1 0.000352973 -0.000034512 0.000240601 10 6 0.000499795 -0.001102210 0.001582916 11 1 0.000402190 0.000034045 0.000279927 12 6 0.000074885 0.002489216 -0.001001203 13 1 -0.001012065 0.000446449 -0.000547446 14 6 -0.002368121 0.013873106 -0.004764078 15 1 -0.000764295 0.002372208 -0.000235587 16 1 -0.000501845 0.000961852 -0.000027262 ------------------------------------------------------------------- Cartesian Forces: Max 0.014528018 RMS 0.003168366 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.010513( 1) 3 H 2 0.001576( 2) 1 -0.000494( 16) 4 H 1 0.000232( 3) 2 -0.000486( 17) 3 -0.002335( 30) 0 5 H 1 -0.000220( 4) 2 0.000276( 18) 3 0.000229( 31) 0 6 H 2 -0.000584( 5) 1 0.000888( 19) 4 0.001613( 32) 0 7 C 2 -0.012909( 6) 1 -0.018835( 20) 4 0.001188( 33) 0 8 H 7 0.001016( 7) 2 0.000572( 21) 1 0.000819( 34) 0 9 H 1 -0.000258( 8) 7 -0.001107( 22) 2 0.000597( 35) 0 10 C 1 0.019755( 9) 7 0.087120( 23) 2 0.032448( 36) 0 11 H 10 0.000365( 10) 1 -0.000341( 24) 7 -0.000551( 37) 0 12 C 10 0.007304( 11) 1 0.085898( 25) 7 -0.019282( 38) 0 13 H 12 0.001108( 12) 10 -0.000414( 26) 1 -0.000913( 39) 0 14 C 12 -0.001434( 13) 10 0.024079( 27) 1 0.034747( 40) 0 15 H 14 0.001116( 14) 12 -0.001217( 28) 10 -0.003709( 41) 0 16 H 14 -0.000588( 15) 12 0.000768( 29) 10 0.001425( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.087120448 RMS 0.021435141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 40 Step number 22 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28593 B2 0.00100 0.39917 B3 0.00150 -0.00009 0.37265 B4 0.00688 0.00027 0.00405 0.37160 B5 -0.00189 0.00327 0.00065 -0.00015 0.40242 B6 -0.18097 0.00360 0.00429 -0.00717 0.00879 B7 0.00009 0.00125 -0.00028 0.00118 -0.00014 B8 0.00079 0.00010 0.00042 0.00060 0.00010 B9 0.03032 0.00051 0.00566 0.00489 -0.00324 B10 -0.00005 0.00004 -0.00091 0.00083 -0.00003 B11 -0.00589 0.00007 0.00013 -0.00067 0.00078 B12 -0.00008 -0.00005 0.00040 0.00008 0.00007 B13 0.00385 -0.00019 0.00037 -0.00009 0.00163 B14 0.00012 0.00013 0.00004 0.00003 0.00023 B15 0.00081 0.00023 -0.00003 -0.00002 -0.00011 A1 0.00908 0.00072 0.00097 0.00110 -0.02137 A2 0.00988 -0.00092 -0.00359 -0.01634 0.00222 A3 0.07999 0.00217 -0.00714 0.00071 -0.00016 A4 0.00035 -0.02265 0.00136 -0.00060 -0.00106 A5 0.42731 -0.03494 0.02878 -0.00797 0.03609 A6 -0.00661 -0.00182 -0.00398 0.00117 0.00530 A7 -0.00687 -0.00026 0.00309 0.00273 -0.00054 A8 0.07299 0.00149 -0.01161 -0.01213 -0.00780 A9 -0.00220 0.00014 0.00392 -0.00066 -0.00024 A10 0.03099 0.00196 -0.00320 0.00555 -0.01215 A11 0.00024 0.00014 0.00107 -0.00012 0.00005 A12 -0.00111 0.00061 -0.00010 0.00032 0.00093 A13 0.00014 -0.00008 0.00006 0.00002 -0.00011 A14 0.00032 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00285 0.00045 0.01358 0.00400 -0.00230 D2 0.00360 -0.00011 -0.01435 -0.00416 0.00040 D3 0.01075 0.00173 -0.00220 -0.00051 -0.00805 D4 -0.00614 -0.00229 -0.00727 0.01083 0.01131 D5 -0.00293 -0.00043 -0.00012 0.00052 0.00080 D6 -0.00016 -0.00005 -0.00066 -0.00007 -0.00015 D7 0.04824 0.00190 0.01319 -0.01407 -0.01576 D8 -0.00147 -0.00003 0.00064 0.00014 -0.00010 D9 0.00004 0.00069 -0.00158 0.00063 -0.00506 D10 0.00053 0.00014 -0.00056 0.00024 -0.00054 D11 0.00076 0.00075 -0.00103 -0.00037 -0.00318 D12 -0.00042 -0.00016 0.00001 0.00037 -0.00061 D13 0.00069 0.00031 0.00011 0.00018 0.00022 B6 B7 B8 B9 B10 B6 0.85216 B7 0.01248 0.39154 B8 -0.00005 0.00036 0.22431 B9 -0.03126 0.00030 -0.10885 0.34079 B10 0.00062 0.00040 -0.00040 0.00900 0.37308 B11 0.00823 -0.00021 -0.00555 0.04118 0.00499 B12 -0.00011 -0.00005 0.00089 0.00032 -0.00028 B13 -0.00309 -0.00004 -0.00039 -0.00541 0.00141 B14 -0.00035 -0.00005 -0.00034 0.00128 -0.00009 B15 0.00099 0.00007 0.00007 -0.00328 0.00065 A1 0.02858 -0.00215 0.00006 -0.00043 0.00006 A2 0.02687 0.00450 0.00041 -0.00966 -0.00026 A3 -0.09284 -0.00110 0.00191 -0.02972 0.00006 A4 0.04036 0.00533 0.00012 0.00519 -0.00021 A5 -0.14361 0.05012 0.00012 0.01820 0.00162 A6 0.01381 0.00456 -0.00039 0.00010 -0.00096 A7 0.00142 -0.00112 0.63518 -0.19772 0.02484 A8 -0.07031 0.00248 -0.61787 0.33831 -0.03021 A9 0.00056 0.00090 0.00356 0.03108 -0.00316 A10 -0.03271 -0.00020 0.00652 0.18686 -0.00890 A11 0.00009 0.00002 0.00054 -0.00111 0.00391 A12 0.00213 0.00060 -0.00268 0.04337 -0.00467 A13 -0.00042 0.00024 -0.00002 0.00096 0.00069 A14 -0.00090 0.00029 0.00003 0.00398 0.00153 D1 0.00273 0.00035 0.00223 -0.02166 0.00049 D2 -0.00019 -0.00064 -0.00163 0.02257 -0.00048 D3 -0.01224 -0.00094 0.00099 0.01015 0.00014 D4 0.02361 0.00185 0.00017 -0.03468 -0.00460 D5 0.00161 0.00282 -0.00042 -0.00025 0.00068 D6 0.00004 0.00042 -0.02398 0.01424 -0.02702 D7 -0.04920 -0.00077 0.02344 0.04952 0.02955 D8 0.00072 0.00003 0.00742 -0.02204 -0.00422 D9 0.01023 0.00017 -0.01252 -0.00640 -0.01457 D10 -0.00091 0.00008 -0.00004 0.00033 0.00066 D11 0.00014 0.00056 -0.00041 0.05888 -0.00065 D12 0.00130 0.00006 0.00051 0.00192 -0.00151 D13 -0.00138 0.00038 0.00022 0.00936 -0.00177 B11 B12 B13 B14 B15 B11 0.31753 B12 0.00462 0.39185 B13 0.01783 0.00738 0.72879 B14 -0.00047 0.00125 0.00602 0.39772 B15 -0.00003 -0.00014 0.00527 0.00327 0.40242 A1 0.00009 0.00023 -0.00035 -0.00005 0.00001 A2 -0.00017 -0.00018 -0.00106 -0.00007 -0.00005 A3 -0.00256 -0.00042 -0.00159 -0.00019 -0.00031 A4 0.00049 0.00033 -0.00087 -0.00022 -0.00008 A5 -0.00930 -0.00123 0.00593 -0.00061 0.00044 A6 0.00016 -0.00003 -0.00073 -0.00017 0.00005 A7 0.05353 0.00310 0.00667 0.00323 -0.00117 A8 -0.03197 -0.00420 -0.00658 -0.00146 -0.01108 A9 -0.02704 -0.00227 0.00329 0.00032 -0.00146 A10 0.01016 -0.00049 -0.01161 0.00038 -0.00941 A11 0.03544 -0.00401 -0.04249 0.00172 -0.00509 A12 0.06268 -0.02500 0.00559 0.00814 -0.01523 A13 0.00549 -0.00222 0.04013 0.00082 -0.02172 A14 -0.00120 0.00538 0.04163 -0.02273 -0.00040 D1 -0.00179 -0.00055 -0.00065 -0.00019 -0.00045 D2 0.00168 0.00061 0.00103 0.00009 0.00011 D3 0.00114 0.00043 -0.00138 0.00038 0.00026 D4 0.00475 -0.00076 0.00132 -0.00032 0.00044 D5 -0.00049 -0.00007 0.00055 -0.00011 0.00053 D6 0.04782 -0.00204 0.01015 0.00194 0.00041 D7 -0.05514 0.00256 -0.00882 -0.00111 -0.00459 D8 0.03474 0.00387 -0.00160 -0.00082 0.00183 D9 -0.00117 -0.00529 0.01768 0.00291 -0.00661 D10 0.00630 -0.00348 -0.00340 0.00068 -0.00153 D11 0.02185 0.00247 0.01271 0.00070 -0.01354 D12 0.00086 -0.00024 -0.00002 0.00050 -0.00053 D13 0.00764 -0.00044 0.00078 -0.00005 -0.00688 A1 A2 A3 A4 A5 A1 0.26906 A2 0.00083 0.27346 A3 0.00594 0.03524 0.27881 A4 0.11814 0.00115 -0.00089 0.27661 A5 -0.17262 0.19433 -0.07538 0.14650 2.49690 A6 -0.00359 -0.02000 0.00660 0.01816 -0.27281 A7 -0.00056 -0.00009 -0.00770 -0.00019 -0.01194 A8 0.00083 0.02689 0.07487 0.01475 0.01985 A9 0.00020 -0.00759 0.00635 -0.00043 -0.01150 A10 0.00043 0.00760 -0.02298 0.01761 -0.07426 A11 0.00013 -0.00090 0.00018 0.00031 -0.00301 A12 0.00105 -0.00099 -0.00248 0.00004 -0.01037 A13 0.00046 -0.00004 -0.00059 -0.00008 -0.00163 A14 -0.00023 -0.00003 -0.00009 -0.00057 0.00054 D1 0.00444 -0.07843 -0.00364 0.00686 -0.01922 D2 0.00131 0.07698 0.00131 0.00082 0.00462 D3 -0.00469 -0.00214 -0.00268 -0.00635 -0.00258 D4 0.00022 0.09211 -0.02784 -0.00125 0.11753 D5 -0.00563 -0.00060 0.00083 0.00109 0.01218 D6 -0.00009 -0.00212 0.00204 -0.00013 0.00383 D7 -0.00189 -0.01997 0.09205 0.01736 -0.08275 D8 -0.00003 0.00265 -0.00003 -0.00018 -0.00048 D9 -0.00292 0.00442 -0.00469 0.00230 0.00270 D10 -0.00044 0.00008 -0.00091 -0.00026 -0.00054 D11 -0.00060 0.00014 -0.00077 0.00388 -0.01848 D12 -0.00001 0.00025 -0.00177 0.00087 0.00133 D13 -0.00010 -0.00055 -0.00160 -0.00025 0.00343 A6 A7 A8 A9 A10 A6 0.29761 A7 0.00212 3.58262 A8 -0.00240 -3.62451 4.51457 A9 -0.00134 -0.07204 0.05267 0.27020 A10 -0.00038 -0.10002 0.55029 0.04765 0.83581 A11 0.00018 -0.00917 0.00761 -0.01297 -0.00932 A12 -0.00144 0.04807 0.04870 0.00795 0.06518 A13 0.00001 0.00659 -0.00652 0.00030 0.00014 A14 -0.00027 -0.00347 0.01743 0.00016 0.01105 D1 0.00028 -0.00816 0.06515 0.00397 -0.01490 D2 0.00038 0.00670 -0.05678 -0.00419 0.01492 D3 0.00094 -0.00315 0.05099 0.00078 0.04779 D4 -0.01046 0.00005 -0.01524 -0.03331 -0.02403 D5 -0.00756 0.00038 -0.01014 0.00071 -0.00375 D6 -0.00184 -0.04602 0.05419 0.09107 -0.10674 D7 -0.00070 0.04536 0.16221 -0.06270 0.27588 D8 0.00055 -0.13486 0.14422 -0.01188 -0.06844 D9 0.00055 0.15877 -0.24728 0.07364 -0.08992 D10 0.00002 -0.00403 0.00756 -0.00502 0.00783 D11 -0.00031 -0.00939 0.20553 -0.00124 0.19895 D12 0.00031 -0.00520 0.00402 0.00250 0.01678 D13 0.00013 -0.00393 0.04391 0.00317 0.04469 A11 A12 A13 A14 D1 A11 0.29646 A12 0.15269 0.40634 A13 0.00332 0.02588 0.27200 A14 -0.01830 -0.01313 0.11950 0.27675 D1 -0.00146 -0.00057 -0.00023 0.00049 0.15277 D2 0.00128 0.00027 0.00033 -0.00002 -0.12442 D3 -0.00005 -0.00106 -0.00014 -0.00019 -0.01004 D4 0.00024 0.00180 0.00026 0.00021 -0.07600 D5 0.00012 -0.00108 0.00040 0.00023 0.01723 D6 -0.00670 0.03507 0.00647 0.00050 -0.00034 D7 0.00575 -0.02097 -0.00780 0.00117 0.07845 D8 0.01622 -0.00067 0.00039 0.00132 0.00148 D9 -0.02359 0.03046 0.00147 -0.00009 0.00074 D10 0.01444 0.01569 0.00022 0.00036 -0.00022 D11 -0.00899 0.06121 -0.00198 0.01319 0.00186 D12 0.00383 -0.00022 -0.00427 -0.00074 -0.00077 D13 0.00521 0.01697 0.00118 0.00452 -0.00111 D2 D3 D4 D5 D6 D2 0.12402 D3 0.00005 0.14167 D4 0.05659 -0.13492 0.41193 D5 -0.00022 0.04861 -0.06890 0.09530 D6 0.00026 -0.00018 0.00058 0.00075 0.50739 D7 -0.07781 0.05153 -0.27913 -0.00311 -0.51116 D8 -0.00140 -0.00045 -0.00100 -0.00003 0.15909 D9 -0.00049 0.01630 -0.01933 -0.00106 0.18039 D10 0.00028 -0.00072 0.00147 -0.00070 -0.00140 D11 -0.00145 0.01955 -0.01992 -0.00225 0.00236 D12 0.00117 -0.00024 0.00138 -0.00020 -0.00606 D13 0.00102 -0.00058 0.00117 0.00060 -0.00210 D7 D8 D9 D10 D11 D7 0.91283 D8 -0.15685 0.24100 D9 -0.15369 -0.12503 0.28672 D10 0.00344 0.00208 -0.00179 0.10245 D11 0.09053 0.00535 0.02062 -0.09607 0.24442 D12 0.00489 -0.00208 -0.00107 -0.03205 0.03221 D13 0.01694 -0.00097 0.01317 -0.04223 0.08536 D12 D13 D12 0.08995 D13 -0.01477 0.10163 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 113.65968 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68334 -0.00009 -0.00086 0.00073 -0.00013 4.68321 B2 2.02652 0.00148 0.00356 -0.00143 0.00213 2.02865 B3 2.04697 0.00022 0.00053 -0.00019 0.00034 2.04731 B4 2.04819 -0.00006 -0.00019 0.00009 -0.00010 2.04809 B5 2.02451 -0.00023 -0.00055 0.00023 -0.00033 2.02418 B6 2.48962 -0.00015 -0.00024 0.00005 -0.00019 2.48943 B7 2.03074 0.00105 0.00249 -0.00097 0.00151 2.03225 B8 4.13275 -0.00017 0.00037 -0.00064 -0.00027 4.13248 B9 2.98969 -0.00002 0.00094 -0.00101 -0.00006 2.98962 B10 2.04661 0.00038 0.00091 -0.00033 0.00057 2.04718 B11 2.84194 -0.00002 -0.00031 0.00025 -0.00005 2.84188 B12 2.03049 0.00116 0.00277 -0.00109 0.00168 2.03217 B13 2.48955 -0.00012 -0.00018 0.00003 -0.00015 2.48940 B14 2.02768 0.00094 0.00220 -0.00086 0.00134 2.02902 B15 2.02451 -0.00023 -0.00054 0.00022 -0.00032 2.02419 A1 2.65654 0.00000 -0.00003 0.00001 -0.00002 2.65652 A2 1.56516 -0.00002 0.00042 -0.00047 -0.00005 1.56512 A3 2.36763 0.00001 0.00098 -0.00099 0.00000 2.36762 A4 1.59800 0.00002 0.00016 -0.00007 0.00009 1.59809 A5 0.53547 -0.00004 0.00017 -0.00018 -0.00001 0.53545 A6 2.09238 0.00002 0.00007 -0.00003 0.00004 2.09242 A7 2.39437 -0.00014 -0.00061 0.00058 -0.00003 2.39435 A8 1.90608 0.00011 -0.00040 0.00044 0.00004 1.90612 A9 1.89285 -0.00002 -0.00023 0.00020 -0.00003 1.89281 A10 1.90608 0.00004 -0.00041 0.00044 0.00003 1.90612 A11 2.03743 -0.00005 -0.00005 -0.00005 -0.00009 2.03734 A12 2.14262 0.00008 -0.00024 0.00034 0.00009 2.14271 A13 2.13098 0.00001 0.00008 -0.00008 0.00000 2.13099 A14 2.12833 0.00000 0.00007 -0.00004 0.00003 2.12836 D1 2.77875 -0.00003 0.00192 -0.00206 -0.00015 2.77860 D2 0.75303 0.00000 0.00082 -0.00087 -0.00006 0.75297 D3 -0.49774 -0.00001 0.00065 -0.00069 -0.00004 -0.49778 D4 2.51238 0.00001 -0.00140 0.00143 0.00003 2.51241 D5 2.98006 0.00001 -0.00203 0.00209 0.00006 2.98012 D6 1.38626 -0.00003 -0.00266 0.00265 -0.00001 1.38624 D7 1.40336 -0.00001 -0.00205 0.00205 0.00000 1.40336 D8 1.11764 0.00002 0.00092 -0.00089 0.00004 1.11768 D9 -0.99310 0.00013 0.00120 -0.00105 0.00014 -0.99296 D10 -1.58142 -0.00004 -0.00010 0.00003 -0.00008 -1.58150 D11 1.40340 -0.00002 -0.00207 0.00206 -0.00001 1.40339 D12 -2.99627 -0.00002 0.00183 -0.00190 -0.00007 -2.99634 D13 0.15503 -0.00001 0.00245 -0.00252 -0.00007 0.15496 Item Value Threshold Pt 40 Converged? Maximum Force 0.001480 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.002127 0.001800 NO RMS Displacement 0.000542 0.001200 YES Predicted change in energy=-2.421025D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.478249( 1) 3 3 H 2 1.073513( 2) 1 152.208( 16) 4 4 H 1 1.083391( 3) 2 89.675( 17) 3 159.202( 30) 0 5 5 H 1 1.083802( 4) 2 135.655( 18) 3 43.142( 31) 0 6 6 H 2 1.071152( 5) 1 91.564( 19) 4 -28.521( 32) 0 7 7 C 2 1.317348( 6) 1 30.679( 20) 4 143.951( 33) 0 8 8 H 7 1.075422( 7) 2 119.887( 21) 1 170.748( 34) 0 9 9 H 1 2.186815( 8) 7 137.186( 22) 2 79.426( 35) 0 10 10 C 1 1.582041( 9) 7 109.213( 23) 2 80.407( 36) 0 11 11 H 10 1.083322( 10) 1 108.450( 24) 7 64.038( 37) 0 12 12 C 10 1.503860( 11) 1 109.212( 25) 7 -56.892( 38) 0 13 13 H 12 1.075377( 12) 10 116.731( 26) 1 -90.613( 39) 0 14 14 C 12 1.317335( 13) 10 122.768( 27) 1 80.408( 40) 0 15 15 H 14 1.073710( 14) 12 122.096( 28) 10 -171.678( 41) 0 16 16 H 14 1.071155( 15) 12 121.946( 29) 10 8.878( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.478249 3 1 0 0.500545 0.000000 3.427925 4 1 0 -1.012780 -0.384674 0.006152 5 1 0 0.552759 -0.518022 -0.775072 6 1 0 -1.061040 0.143892 2.507483 7 6 0 0.648479 -0.176815 1.345281 8 1 0 1.715294 -0.312318 1.353959 9 1 0 -0.542796 1.662296 -1.313126 10 6 0 -0.051872 1.540953 -0.354437 11 1 0 0.963934 1.905761 -0.447380 12 6 0 -0.787177 2.274437 0.733185 13 1 0 -1.849861 2.383684 0.609886 14 6 0 -0.219670 2.617305 1.871494 15 1 0 -0.783320 3.022124 2.690808 16 1 0 0.834608 2.516839 2.032049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.478249 0.000000 3 H 3.464277 1.073513 0.000000 4 H 1.083391 2.699066 3.761204 0.000000 5 H 1.083802 3.340357 4.235122 1.754709 0.000000 6 H 2.726533 1.071152 1.818370 2.557022 3.717209 7 C 1.503851 1.317348 2.095366 2.143887 2.149763 8 H 2.207484 2.074561 2.423735 3.043716 2.434457 9 H 2.186815 4.175210 5.131214 2.480215 2.498706 10 C 1.582041 3.225110 4.121403 2.182065 2.186754 11 H 2.182027 3.622209 4.343345 3.059278 2.480156 12 C 2.516003 2.972870 3.754053 2.765926 3.445011 13 H 3.078294 3.548904 4.375809 2.954489 4.013800 14 C 3.225063 2.695680 3.129133 3.622210 4.175074 15 H 4.121561 3.129217 3.365246 4.343535 5.131283 16 H 3.340700 2.688893 2.897335 3.991977 4.143640 6 7 8 9 10 6 H 0.000000 7 C 2.091894 0.000000 8 H 3.040851 1.075422 0.000000 9 H 4.143813 3.445083 4.013903 0.000000 10 C 3.340776 2.516000 3.078329 1.083890 0.000000 11 H 3.991982 2.765912 2.954528 1.754716 1.083322 12 C 2.786100 2.905926 3.652263 2.149844 1.503860 13 H 3.039701 3.652214 4.531270 2.434501 2.207460 14 C 2.688895 2.972825 3.548890 3.340399 2.478197 15 H 2.897405 3.754158 4.375927 4.235383 3.464447 16 H 3.074150 2.786049 3.039662 3.717215 2.726447 11 12 13 14 15 11 H 0.000000 12 C 2.143840 0.000000 13 H 3.043628 1.075377 0.000000 14 C 2.698961 1.317335 2.074551 0.000000 15 H 3.761301 2.095552 2.423913 1.073710 0.000000 16 H 2.556895 2.091888 3.040832 1.071155 1.818507 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2077 C2-C1-H4= 89.6746 C2-C1-H5=135.6549 H4-C1-H5=108.1273 C1-C2-H6= 91.5639 H3-C2-H6=115.9587 C1-C2-C7= 30.6792 H3-C2-C7=122.0934 H6-C2-C7=121.9458 C2-C7-H8=119.8871 C2-C1-H9=126.9039 H4-C1-H9= 92.3656 H5-C1-H9= 93.4681 C2-C1-C10=102.9463 H4-C1-C10=108.4492 H5-C1-C10=108.7874 H9-C1-C10= 27.985 C1-C10-H11=108.4502 C1-C10-C12=109.2124 H11-C10-C12=110.8717 C10-C12-H13=116.7309 C10-C12-C14=122.7682 H13-C12-C14=119.8908 C12-C14-H15=122.0965 C12-C14-H16=121.946 H15-C14-H16=115.9554 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761910 1.220353 0.212396 2 6 0 -1.314519 -1.193977 0.298127 3 1 0 -1.676342 -2.101757 -0.146226 4 1 0 -0.816472 1.264915 1.293494 5 1 0 -1.235301 2.110149 -0.186089 6 1 0 -0.869474 -1.291426 1.267561 7 6 0 -1.420306 -0.028263 -0.306295 8 1 0 -1.867755 0.030582 -1.282440 9 1 0 1.235533 2.110121 0.186078 10 6 0 0.762029 1.220279 -0.212410 11 1 0 0.816610 1.264804 -1.293440 12 6 0 1.420311 -0.028390 0.306323 13 1 0 1.867726 0.030427 1.282436 14 6 0 1.314389 -1.194055 -0.298140 15 1 0 1.676175 -2.102090 0.146200 16 1 0 0.869332 -1.291416 -1.267583 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5971916 3.6631869 2.3298183 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2823969317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.674734147 A.U. after 8 cycles Convg = 0.3911D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.15D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000933963 0.001671812 0.001034187 2 6 0.002746432 -0.014529843 0.002290609 3 1 0.000559329 -0.002224681 0.000531621 4 1 -0.000181839 0.000175007 0.000235314 5 1 -0.000272695 0.000036655 0.000042835 6 1 0.000358728 -0.000850014 0.000437768 7 6 0.000681151 -0.002780899 0.000132076 8 1 0.000361828 -0.000534919 -0.000231601 9 1 0.000293837 -0.000017096 0.000127611 10 6 0.000763179 -0.001050383 0.001671203 11 1 0.000207683 -0.000037703 0.000295491 12 6 -0.000617497 0.002541432 -0.001147502 13 1 -0.000367594 0.000380889 -0.000465593 14 6 -0.002732893 0.014100524 -0.004312578 15 1 -0.000488092 0.002168130 -0.000641214 16 1 -0.000377594 0.000951089 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.014529843 RMS 0.003191033 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.010520( 1) 3 H 2 0.000731( 2) 1 -0.000501( 16) 4 H 1 0.000109( 3) 2 -0.000480( 17) 3 -0.002333( 30) 0 5 H 1 -0.000187( 4) 2 0.000267( 18) 3 0.000229( 31) 0 6 H 2 -0.000458( 5) 1 0.000912( 19) 4 0.001607( 32) 0 7 C 2 -0.012802( 6) 1 -0.018768( 20) 4 0.001193( 33) 0 8 H 7 0.000424( 7) 2 0.000557( 21) 1 0.000818( 34) 0 9 H 1 -0.000163( 8) 7 -0.000752( 22) 2 0.000585( 35) 0 10 C 1 0.019708( 9) 7 0.086734( 23) 2 0.032438( 36) 0 11 H 10 0.000157( 10) 1 -0.000344( 24) 7 -0.000546( 37) 0 12 C 10 0.007316( 11) 1 0.085868( 25) 7 -0.019291( 38) 0 13 H 12 0.000455( 12) 10 -0.000401( 26) 1 -0.000909( 39) 0 14 C 12 -0.001349( 13) 10 0.024086( 27) 1 0.034722( 40) 0 15 H 14 0.000584( 14) 12 -0.001223( 28) 10 -0.003705( 41) 0 16 H 14 -0.000461( 15) 12 0.000784( 29) 10 0.001421( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.086733617 RMS 0.021386743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 40 Step number 23 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28597 B2 0.00100 0.39652 B3 0.00151 -0.00009 0.37225 B4 0.00688 0.00027 0.00405 0.37172 B5 -0.00189 0.00328 0.00065 -0.00015 0.40284 B6 -0.18101 0.00363 0.00428 -0.00716 0.00878 B7 0.00010 0.00126 -0.00028 0.00118 -0.00014 B8 0.00079 0.00010 0.00042 0.00060 0.00010 B9 0.03031 0.00051 0.00566 0.00489 -0.00324 B10 -0.00005 0.00004 -0.00091 0.00083 -0.00003 B11 -0.00589 0.00007 0.00013 -0.00066 0.00078 B12 -0.00008 -0.00005 0.00040 0.00008 0.00007 B13 0.00384 -0.00019 0.00037 -0.00009 0.00163 B14 0.00012 0.00013 0.00004 0.00003 0.00023 B15 0.00081 0.00023 -0.00003 -0.00002 -0.00011 A1 0.00907 0.00071 0.00097 0.00109 -0.02132 A2 0.00988 -0.00092 -0.00359 -0.01634 0.00221 A3 0.07999 0.00217 -0.00713 0.00071 -0.00016 A4 0.00035 -0.02268 0.00136 -0.00060 -0.00101 A5 0.42731 -0.03496 0.02879 -0.00797 0.03609 A6 -0.00660 -0.00182 -0.00398 0.00117 0.00529 A7 -0.00687 -0.00026 0.00309 0.00272 -0.00054 A8 0.07300 0.00149 -0.01161 -0.01212 -0.00780 A9 -0.00220 0.00014 0.00393 -0.00066 -0.00024 A10 0.03099 0.00195 -0.00320 0.00555 -0.01214 A11 0.00024 0.00014 0.00107 -0.00012 0.00005 A12 -0.00110 0.00060 -0.00010 0.00032 0.00093 A13 0.00014 -0.00008 0.00006 0.00002 -0.00011 A14 0.00032 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00285 0.00045 0.01358 0.00400 -0.00229 D2 0.00360 -0.00011 -0.01435 -0.00416 0.00040 D3 0.01074 0.00173 -0.00220 -0.00051 -0.00804 D4 -0.00613 -0.00229 -0.00727 0.01083 0.01131 D5 -0.00294 -0.00043 -0.00012 0.00052 0.00080 D6 -0.00016 -0.00006 -0.00066 -0.00007 -0.00015 D7 0.04822 0.00190 0.01319 -0.01407 -0.01575 D8 -0.00147 -0.00003 0.00064 0.00015 -0.00010 D9 0.00003 0.00070 -0.00158 0.00063 -0.00505 D10 0.00053 0.00014 -0.00056 0.00024 -0.00054 D11 0.00076 0.00075 -0.00103 -0.00037 -0.00318 D12 -0.00042 -0.00016 0.00001 0.00037 -0.00061 D13 0.00069 0.00031 0.00011 0.00018 0.00022 B6 B7 B8 B9 B10 B6 0.85257 B7 0.01250 0.38968 B8 -0.00005 0.00036 0.22452 B9 -0.03125 0.00030 -0.10893 0.34082 B10 0.00062 0.00040 -0.00040 0.00901 0.37240 B11 0.00823 -0.00021 -0.00555 0.04119 0.00500 B12 -0.00011 -0.00006 0.00089 0.00032 -0.00028 B13 -0.00309 -0.00004 -0.00039 -0.00541 0.00141 B14 -0.00034 -0.00005 -0.00034 0.00128 -0.00009 B15 0.00099 0.00007 0.00007 -0.00328 0.00065 A1 0.02857 -0.00215 0.00006 -0.00043 0.00006 A2 0.02687 0.00451 0.00041 -0.00967 -0.00026 A3 -0.09285 -0.00110 0.00191 -0.02972 0.00006 A4 0.04036 0.00533 0.00012 0.00519 -0.00022 A5 -0.14365 0.05018 0.00012 0.01820 0.00162 A6 0.01380 0.00455 -0.00039 0.00011 -0.00097 A7 0.00142 -0.00112 0.63602 -0.19829 0.02485 A8 -0.07033 0.00248 -0.61870 0.33884 -0.03022 A9 0.00056 0.00091 0.00357 0.03107 -0.00316 A10 -0.03271 -0.00020 0.00654 0.18681 -0.00891 A11 0.00009 0.00002 0.00054 -0.00111 0.00391 A12 0.00212 0.00060 -0.00268 0.04336 -0.00467 A13 -0.00042 0.00024 -0.00002 0.00096 0.00070 A14 -0.00090 0.00030 0.00003 0.00398 0.00153 D1 0.00274 0.00034 0.00223 -0.02166 0.00049 D2 -0.00019 -0.00064 -0.00163 0.02257 -0.00048 D3 -0.01223 -0.00094 0.00099 0.01014 0.00014 D4 0.02360 0.00185 0.00017 -0.03466 -0.00461 D5 0.00161 0.00282 -0.00042 -0.00025 0.00068 D6 0.00004 0.00042 -0.02402 0.01427 -0.02704 D7 -0.04919 -0.00077 0.02348 0.04945 0.02957 D8 0.00072 0.00003 0.00743 -0.02204 -0.00422 D9 0.01024 0.00017 -0.01253 -0.00639 -0.01457 D10 -0.00091 0.00008 -0.00004 0.00033 0.00066 D11 0.00014 0.00056 -0.00041 0.05885 -0.00065 D12 0.00130 0.00006 0.00051 0.00192 -0.00151 D13 -0.00138 0.00038 0.00022 0.00935 -0.00177 B11 B12 B13 B14 B15 B11 0.31756 B12 0.00463 0.38978 B13 0.01782 0.00740 0.72909 B14 -0.00047 0.00126 0.00604 0.39606 B15 -0.00003 -0.00014 0.00526 0.00328 0.40283 A1 0.00009 0.00023 -0.00035 -0.00005 0.00001 A2 -0.00017 -0.00018 -0.00106 -0.00007 -0.00005 A3 -0.00256 -0.00042 -0.00159 -0.00019 -0.00031 A4 0.00049 0.00033 -0.00087 -0.00022 -0.00008 A5 -0.00929 -0.00123 0.00593 -0.00060 0.00044 A6 0.00016 -0.00003 -0.00073 -0.00017 0.00005 A7 0.05353 0.00311 0.00667 0.00323 -0.00118 A8 -0.03197 -0.00420 -0.00658 -0.00146 -0.01107 A9 -0.02704 -0.00228 0.00329 0.00032 -0.00146 A10 0.01017 -0.00049 -0.01161 0.00037 -0.00941 A11 0.03541 -0.00401 -0.04247 0.00172 -0.00509 A12 0.06268 -0.02502 0.00560 0.00814 -0.01523 A13 0.00549 -0.00222 0.04012 0.00081 -0.02169 A14 -0.00120 0.00539 0.04163 -0.02275 -0.00037 D1 -0.00179 -0.00055 -0.00065 -0.00019 -0.00045 D2 0.00168 0.00061 0.00103 0.00010 0.00011 D3 0.00114 0.00043 -0.00138 0.00038 0.00026 D4 0.00475 -0.00076 0.00131 -0.00032 0.00044 D5 -0.00049 -0.00007 0.00055 -0.00011 0.00052 D6 0.04784 -0.00204 0.01015 0.00194 0.00041 D7 -0.05516 0.00255 -0.00882 -0.00112 -0.00458 D8 0.03473 0.00388 -0.00159 -0.00082 0.00183 D9 -0.00116 -0.00530 0.01768 0.00292 -0.00660 D10 0.00630 -0.00348 -0.00340 0.00068 -0.00153 D11 0.02184 0.00247 0.01270 0.00070 -0.01353 D12 0.00086 -0.00024 -0.00002 0.00050 -0.00053 D13 0.00764 -0.00044 0.00078 -0.00005 -0.00687 A1 A2 A3 A4 A5 A1 0.26900 A2 0.00083 0.27347 A3 0.00594 0.03523 0.27881 A4 0.11810 0.00115 -0.00089 0.27655 A5 -0.17259 0.19431 -0.07535 0.14649 2.49639 A6 -0.00356 -0.01999 0.00659 0.01815 -0.27277 A7 -0.00056 -0.00008 -0.00770 -0.00019 -0.01194 A8 0.00083 0.02688 0.07489 0.01475 0.01986 A9 0.00020 -0.00759 0.00635 -0.00043 -0.01151 A10 0.00043 0.00760 -0.02299 0.01760 -0.07423 A11 0.00013 -0.00090 0.00018 0.00031 -0.00301 A12 0.00105 -0.00099 -0.00248 0.00004 -0.01037 A13 0.00046 -0.00004 -0.00059 -0.00008 -0.00163 A14 -0.00023 -0.00003 -0.00009 -0.00057 0.00053 D1 0.00444 -0.07843 -0.00364 0.00685 -0.01921 D2 0.00131 0.07698 0.00131 0.00082 0.00463 D3 -0.00469 -0.00214 -0.00268 -0.00634 -0.00256 D4 0.00023 0.09211 -0.02783 -0.00124 0.11749 D5 -0.00563 -0.00060 0.00083 0.00109 0.01216 D6 -0.00009 -0.00213 0.00204 -0.00013 0.00382 D7 -0.00189 -0.01998 0.09206 0.01735 -0.08272 D8 -0.00003 0.00266 -0.00003 -0.00018 -0.00048 D9 -0.00291 0.00442 -0.00469 0.00230 0.00271 D10 -0.00044 0.00008 -0.00091 -0.00026 -0.00054 D11 -0.00060 0.00014 -0.00077 0.00388 -0.01846 D12 -0.00001 0.00025 -0.00177 0.00087 0.00132 D13 -0.00010 -0.00055 -0.00160 -0.00025 0.00343 A6 A7 A8 A9 A10 A6 0.29757 A7 0.00212 3.58573 A8 -0.00240 -3.62762 4.51759 A9 -0.00134 -0.07202 0.05265 0.27019 A10 -0.00038 -0.10005 0.55021 0.04765 0.83573 A11 0.00018 -0.00918 0.00762 -0.01297 -0.00932 A12 -0.00144 0.04807 0.04867 0.00794 0.06517 A13 0.00001 0.00659 -0.00652 0.00030 0.00014 A14 -0.00027 -0.00347 0.01742 0.00016 0.01105 D1 0.00028 -0.00816 0.06515 0.00397 -0.01490 D2 0.00037 0.00670 -0.05678 -0.00419 0.01492 D3 0.00094 -0.00315 0.05094 0.00078 0.04774 D4 -0.01047 0.00005 -0.01521 -0.03331 -0.02399 D5 -0.00755 0.00038 -0.01013 0.00071 -0.00375 D6 -0.00184 -0.04613 0.05429 0.09109 -0.10676 D7 -0.00070 0.04546 0.16201 -0.06272 0.27580 D8 0.00055 -0.13481 0.14417 -0.01188 -0.06844 D9 0.00055 0.15877 -0.24727 0.07364 -0.08993 D10 0.00002 -0.00403 0.00755 -0.00502 0.00782 D11 -0.00031 -0.00939 0.20541 -0.00123 0.19886 D12 0.00031 -0.00520 0.00402 0.00250 0.01678 D13 0.00012 -0.00393 0.04386 0.00316 0.04465 A11 A12 A13 A14 D1 A11 0.29642 A12 0.15266 0.40630 A13 0.00330 0.02584 0.27196 A14 -0.01829 -0.01312 0.11947 0.27672 D1 -0.00146 -0.00057 -0.00023 0.00049 0.15276 D2 0.00128 0.00028 0.00033 -0.00002 -0.12442 D3 -0.00005 -0.00106 -0.00014 -0.00019 -0.01003 D4 0.00024 0.00179 0.00026 0.00021 -0.07601 D5 0.00012 -0.00108 0.00040 0.00023 0.01723 D6 -0.00669 0.03507 0.00647 0.00050 -0.00034 D7 0.00574 -0.02098 -0.00779 0.00117 0.07844 D8 0.01621 -0.00066 0.00039 0.00132 0.00148 D9 -0.02357 0.03043 0.00147 -0.00009 0.00074 D10 0.01444 0.01568 0.00022 0.00036 -0.00022 D11 -0.00899 0.06117 -0.00197 0.01318 0.00186 D12 0.00383 -0.00022 -0.00426 -0.00074 -0.00077 D13 0.00521 0.01695 0.00118 0.00451 -0.00111 D2 D3 D4 D5 D6 D2 0.12402 D3 0.00005 0.14163 D4 0.05658 -0.13490 0.41190 D5 -0.00022 0.04861 -0.06889 0.09528 D6 0.00026 -0.00018 0.00058 0.00075 0.50702 D7 -0.07780 0.05148 -0.27908 -0.00311 -0.51079 D8 -0.00140 -0.00045 -0.00100 -0.00003 0.15911 D9 -0.00049 0.01629 -0.01932 -0.00106 0.18039 D10 0.00028 -0.00072 0.00147 -0.00070 -0.00140 D11 -0.00145 0.01953 -0.01991 -0.00225 0.00236 D12 0.00117 -0.00024 0.00138 -0.00020 -0.00606 D13 0.00102 -0.00058 0.00117 0.00060 -0.00210 D7 D8 D9 D10 D11 D7 0.91234 D8 -0.15687 0.24101 D9 -0.15370 -0.12505 0.28673 D10 0.00344 0.00208 -0.00178 0.10243 D11 0.09046 0.00535 0.02061 -0.09606 0.24429 D12 0.00489 -0.00208 -0.00107 -0.03205 0.03221 D13 0.01692 -0.00097 0.01316 -0.04223 0.08532 D12 D13 D12 0.08994 D13 -0.01476 0.10160 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 105.49746 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68321 -0.00003 -0.00078 0.00079 0.00001 4.68323 B2 2.02865 0.00042 0.00209 -0.00252 -0.00043 2.02821 B3 2.04731 0.00007 0.00030 -0.00037 -0.00007 2.04724 B4 2.04809 -0.00002 -0.00012 0.00015 0.00002 2.04811 B5 2.02418 -0.00007 -0.00035 0.00043 0.00008 2.02426 B6 2.48943 -0.00005 -0.00011 0.00015 0.00004 2.48947 B7 2.03225 0.00031 0.00145 -0.00177 -0.00031 2.03194 B8 4.13248 -0.00006 0.00057 -0.00049 0.00007 4.13256 B9 2.98962 -0.00003 0.00100 -0.00097 0.00003 2.98966 B10 2.04718 0.00012 0.00052 -0.00064 -0.00012 2.04706 B11 2.84188 -0.00001 -0.00027 0.00028 0.00001 2.84189 B12 2.03217 0.00034 0.00162 -0.00196 -0.00034 2.03182 B13 2.48940 -0.00004 -0.00007 0.00010 0.00003 2.48943 B14 2.02902 0.00027 0.00129 -0.00158 -0.00028 2.02874 B15 2.02419 -0.00007 -0.00034 0.00042 0.00008 2.02427 A1 2.65652 0.00001 -0.00002 0.00002 0.00001 2.65653 A2 1.56512 0.00000 0.00046 -0.00044 0.00002 1.56514 A3 2.36762 0.00000 0.00100 -0.00098 0.00002 2.36764 A4 1.59809 0.00001 0.00010 -0.00012 -0.00002 1.59807 A5 0.53545 -0.00001 0.00018 -0.00017 0.00001 0.53546 A6 2.09242 0.00001 0.00004 -0.00005 -0.00001 2.09242 A7 2.39435 -0.00004 -0.00060 0.00059 -0.00001 2.39434 A8 1.90612 0.00002 -0.00043 0.00041 -0.00002 1.90610 A9 1.89281 -0.00001 -0.00021 0.00022 0.00000 1.89282 A10 1.90612 0.00000 -0.00044 0.00042 -0.00002 1.90610 A11 2.03734 -0.00002 0.00002 0.00000 0.00002 2.03736 A12 2.14271 0.00003 -0.00031 0.00029 -0.00003 2.14268 A13 2.13099 0.00001 0.00008 -0.00008 0.00000 2.13099 A14 2.12836 0.00000 0.00005 -0.00006 -0.00001 2.12835 D1 2.77860 -0.00001 0.00204 -0.00196 0.00008 2.77868 D2 0.75297 0.00000 0.00086 -0.00083 0.00003 0.75300 D3 -0.49778 -0.00001 0.00069 -0.00067 0.00002 -0.49776 D4 2.51241 0.00000 -0.00144 0.00140 -0.00004 2.51238 D5 2.98012 0.00000 -0.00210 0.00205 -0.00006 2.98006 D6 1.38624 -0.00002 -0.00268 0.00262 -0.00005 1.38619 D7 1.40336 -0.00001 -0.00208 0.00203 -0.00004 1.40332 D8 1.11768 0.00001 0.00091 -0.00089 0.00001 1.11769 D9 -0.99296 0.00007 0.00111 -0.00112 -0.00001 -0.99297 D10 -1.58150 -0.00002 -0.00005 0.00006 0.00002 -1.58148 D11 1.40339 -0.00002 -0.00209 0.00205 -0.00004 1.40335 D12 -2.99634 -0.00001 0.00190 -0.00184 0.00006 -2.99628 D13 0.15496 -0.00001 0.00253 -0.00247 0.00006 0.15502 Item Value Threshold Pt 40 Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.000433 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in energy=-1.043554D-07 Optimization completed. -- Optimized point # 40 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4783 -DE/DX = 0.0105 ! ! B2 1.0733 -DE/DX = 0.0007 ! ! B3 1.0834 -DE/DX = 0.0001 ! ! B4 1.0838 -DE/DX = -0.0002 ! ! B5 1.0712 -DE/DX = -0.0005 ! ! B6 1.3174 -DE/DX = -0.0128 ! ! B7 1.0753 -DE/DX = 0.0004 ! ! B8 2.1869 -DE/DX = -0.0002 ! ! B9 1.5821 -DE/DX = 0.0197 ! ! B10 1.0833 -DE/DX = 0.0002 ! ! B11 1.5039 -DE/DX = 0.0073 ! ! B12 1.0752 -DE/DX = 0.0005 ! ! B13 1.3174 -DE/DX = -0.0013 ! ! B14 1.0736 -DE/DX = 0.0006 ! ! B15 1.0712 -DE/DX = -0.0005 ! ! A1 152.208 -DE/DX = -0.0005 ! ! A2 89.6758 -DE/DX = -0.0005 ! ! A3 135.656 -DE/DX = 0.0003 ! ! A4 91.5628 -DE/DX = 0.0009 ! ! A5 30.6796 -DE/DX = -0.0188 ! ! A6 119.8866 -DE/DX = 0.0006 ! ! A7 137.1858 -DE/DX = -0.0008 ! ! A8 109.2116 -DE/DX = 0.0867 ! ! A9 108.4504 -DE/DX = -0.0003 ! ! A10 109.2114 -DE/DX = 0.0859 ! ! A11 116.7321 -DE/DX = -0.0004 ! ! A12 122.7667 -DE/DX = 0.0241 ! ! A13 122.0966 -DE/DX = -0.0012 ! ! A14 121.9456 -DE/DX = 0.0008 ! ! D1 159.2066 -DE/DX = -0.0023 ! ! D2 43.1439 -DE/DX = 0.0002 ! ! D3 -28.5196 -DE/DX = 0.0016 ! ! D4 143.9485 -DE/DX = 0.0012 ! ! D5 170.7451 -DE/DX = 0.0008 ! ! D6 79.4229 -DE/DX = 0.0006 ! ! D7 80.4042 -DE/DX = 0.0324 ! ! D8 64.0388 -DE/DX = -0.0005 ! ! D9 -56.8927 -DE/DX = -0.0193 ! ! D10 -90.6121 -DE/DX = -0.0009 ! ! D11 80.4059 -DE/DX = 0.0347 ! ! D12 -171.6744 -DE/DX = -0.0037 ! ! D13 8.8822 -DE/DX = 0.0014 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.45281 NET REACTION COORDINATE UP TO THIS POINT = 3.99480 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 23 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.479021( 1) 3 3 H 2 1.076316( 2) 1 152.207( 16) 4 4 H 1 1.083898( 3) 2 89.589( 17) 3 158.846( 30) 0 5 5 H 1 1.083704( 4) 2 135.496( 18) 3 42.998( 31) 0 6 6 H 2 1.070706( 5) 1 91.576( 19) 4 -28.645( 32) 0 7 7 C 2 1.316978( 6) 1 30.647( 20) 4 144.185( 33) 0 8 8 H 7 1.077486( 7) 2 119.892( 21) 1 171.099( 34) 0 9 9 H 1 2.185196( 8) 7 137.272( 22) 2 79.844( 35) 0 10 10 C 1 1.580370( 9) 7 109.292( 23) 2 80.734( 36) 0 11 11 H 10 1.084156( 10) 1 108.474( 24) 7 63.908( 37) 0 12 12 C 10 1.504113( 11) 1 109.290( 25) 7 -57.022( 38) 0 13 13 H 12 1.077643( 12) 10 116.700( 26) 1 -90.630( 39) 0 14 14 C 12 1.317013( 13) 10 122.846( 27) 1 80.734( 40) 0 15 15 H 14 1.075533( 14) 12 122.086( 28) 10 -171.995( 41) 0 16 16 H 14 1.070714( 15) 12 121.948( 29) 10 8.456( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.479021 3 1 0 0.501865 0.000000 3.431170 4 1 0 -1.010835 -0.391137 0.007777 5 1 0 0.555574 -0.518049 -0.772901 6 1 0 -1.061166 0.139537 2.508460 7 6 0 0.649460 -0.169915 1.345989 8 1 0 1.718990 -0.300332 1.354446 9 1 0 -0.550064 1.652491 -1.319768 10 6 0 -0.060752 1.537613 -0.360036 11 1 0 0.953555 1.909162 -0.452383 12 6 0 -0.802852 2.272440 0.722402 13 1 0 -1.868011 2.375242 0.595191 14 6 0 -0.239938 2.630284 1.858007 15 1 0 -0.808781 3.041244 2.673054 16 1 0 0.813846 2.535848 2.022475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.479021 0.000000 3 H 3.467679 1.076316 0.000000 4 H 1.083898 2.698485 3.763093 0.000000 5 H 1.083704 3.339466 4.236210 1.754765 0.000000 6 H 2.727254 1.070706 1.820421 2.556866 3.716665 7 C 1.504113 1.316978 2.097293 2.143905 2.149351 8 H 2.208993 2.076005 2.425773 3.045276 2.434449 9 H 2.185196 4.179006 5.138938 2.480141 2.496546 10 C 1.580370 3.229270 4.129653 2.181289 2.185420 11 H 2.181471 3.625920 4.350966 3.059730 2.480418 12 C 2.516033 2.982325 3.768779 2.765609 3.445009 13 H 3.079853 3.560907 4.393275 2.955108 4.014546 14 C 3.229265 2.713231 3.153333 3.625827 4.179297 15 H 4.128984 3.152925 3.397307 4.350375 5.138544 16 H 3.344141 2.702093 2.917581 3.994460 4.148147 6 7 8 9 10 6 H 0.000000 7 C 2.091253 0.000000 8 H 3.042121 1.077486 0.000000 9 H 4.147961 3.444746 4.014167 0.000000 10 C 3.344205 2.516063 3.079768 1.083378 0.000000 11 H 3.994654 2.765714 2.955061 1.754737 1.084156 12 C 2.793922 2.909153 3.657639 2.149115 1.504113 13 H 3.051225 3.657756 4.538914 2.434424 2.209133 14 C 2.702097 2.982333 3.560827 3.339238 2.479063 15 H 2.917309 3.768170 4.392548 4.235350 3.466999 16 H 3.081259 2.793888 3.051142 3.716337 2.727225 11 12 13 14 15 11 H 0.000000 12 C 2.144075 0.000000 13 H 3.045632 1.077643 0.000000 14 C 2.698582 1.317013 2.076143 0.000000 15 H 3.762418 2.096696 2.425498 1.075533 0.000000 16 H 2.556791 2.091241 3.042251 1.070714 1.819778 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2069 C2-C1-H4= 89.5889 C2-C1-H5=135.4962 H4-C1-H5=108.1024 C1-C2-H6= 91.5755 H3-C2-H6=115.9638 C1-C2-C7= 30.6466 H3-C2-C7=122.0821 H6-C2-C7=121.9527 C2-C7-H8=119.892 C2-C1-H9=127.1539 H4-C1-H9= 92.4341 H5-C1-H9= 93.4286 C2-C1-C10=103.1686 H4-C1-C10=108.4745 H5-C1-C10=108.8039 H9-C1-C10= 27.99 C1-C10-H11=108.4741 C1-C10-C12=109.2897 H11-C10-C12=110.8219 C10-C12-H13=116.6999 C10-C12-C14=122.8464 H13-C12-C14=119.8897 C12-C14-H15=122.0857 C12-C14-H16=121.9475 H15-C14-H16=115.9653 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761073 1.219571 -0.212034 2 6 0 1.323578 -1.193255 -0.298091 3 1 0 1.692682 -2.101331 0.146449 4 1 0 0.816338 1.263042 -1.293650 5 1 0 1.234293 2.109825 0.185361 6 1 0 0.877570 -1.292945 -1.266362 7 6 0 1.421713 -0.027856 0.307422 8 1 0 1.870436 0.033195 1.285122 9 1 0 -1.234592 2.109338 -0.185242 10 6 0 -0.761342 1.219437 0.212021 11 1 0 -0.816621 1.262844 1.293896 12 6 0 -1.421717 -0.028125 -0.307451 13 1 0 -1.870511 0.032825 -1.285298 14 6 0 -1.323352 -1.193548 0.298052 15 1 0 -1.692004 -2.101058 -0.146123 16 1 0 -0.877311 -1.293078 1.266334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6002941 3.6417350 2.3223641 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0901143312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.675423378 A.U. after 13 cycles Convg = 0.1793D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.27D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001314581 0.001385571 0.001143199 2 6 0.003984584 -0.013917862 0.004239185 3 1 -0.000393894 -0.002112012 -0.001330036 4 1 0.000114647 0.000291830 0.000227047 5 1 -0.000223256 -0.000022564 -0.000011049 6 1 -0.000017762 -0.000793764 0.000469539 7 6 0.002339251 -0.003097032 -0.000065588 8 1 -0.001123567 -0.000324466 -0.000218885 9 1 0.000127331 0.000042787 -0.000205645 10 6 0.001458889 -0.000681389 0.001911537 11 1 -0.000303415 -0.000224892 0.000338783 12 6 -0.002349134 0.002731154 -0.001569545 13 1 0.001251215 0.000202341 -0.000247394 14 6 -0.003764500 0.014069785 -0.003085058 15 1 0.000216712 0.001534299 -0.001657891 16 1 -0.000002519 0.000916214 0.000061800 ------------------------------------------------------------------- Cartesian Forces: Max 0.014069785 RMS 0.003252380 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.010203( 1) 3 H 2 -0.001360( 2) 1 -0.000553( 16) 4 H 1 -0.000211( 3) 2 -0.000468( 17) 3 -0.002245( 30) 0 5 H 1 -0.000096( 4) 2 0.000232( 18) 3 0.000242( 31) 0 6 H 2 -0.000073( 5) 1 0.000954( 19) 4 0.001596( 32) 0 7 C 2 -0.012095( 6) 1 -0.017912( 20) 4 0.001121( 33) 0 8 H 7 -0.001078( 7) 2 0.000501( 21) 1 0.000777( 34) 0 9 H 1 0.000125( 8) 7 0.000258( 22) 2 0.000567( 35) 0 10 C 1 0.019148( 9) 7 0.082641( 23) 2 0.031086( 36) 0 11 H 10 -0.000390( 10) 1 -0.000347( 24) 7 -0.000538( 37) 0 12 C 10 0.007121( 11) 1 0.082802( 25) 7 -0.019138( 38) 0 13 H 12 -0.001188( 12) 10 -0.000371( 26) 1 -0.000859( 39) 0 14 C 12 -0.001065( 13) 10 0.023265( 27) 1 0.033322( 40) 0 15 H 14 -0.000785( 14) 12 -0.001207( 28) 10 -0.003521( 41) 0 16 H 14 -0.000074( 15) 12 0.000811( 29) 10 0.001413( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.082801601 RMS 0.020525357 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 41 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28564 B2 0.00099 0.38997 B3 0.00151 -0.00009 0.37112 B4 0.00688 0.00027 0.00406 0.37192 B5 -0.00188 0.00329 0.00066 -0.00015 0.40392 B6 -0.18115 0.00371 0.00427 -0.00717 0.00878 B7 0.00012 0.00126 -0.00028 0.00118 -0.00014 B8 0.00080 0.00010 0.00042 0.00059 0.00010 B9 0.02974 0.00051 0.00570 0.00493 -0.00318 B10 -0.00003 0.00004 -0.00092 0.00082 -0.00003 B11 -0.00564 0.00007 0.00015 -0.00066 0.00074 B12 -0.00008 -0.00005 0.00040 0.00008 0.00006 B13 0.00364 -0.00019 0.00037 -0.00009 0.00161 B14 0.00012 0.00013 0.00004 0.00003 0.00022 B15 0.00077 0.00022 -0.00003 -0.00002 -0.00010 A1 0.00897 0.00071 0.00096 0.00109 -0.02122 A2 0.00981 -0.00092 -0.00361 -0.01627 0.00221 A3 0.07987 0.00217 -0.00704 0.00070 -0.00016 A4 0.00025 -0.02273 0.00137 -0.00060 -0.00079 A5 0.42680 -0.03504 0.02885 -0.00795 0.03613 A6 -0.00658 -0.00181 -0.00398 0.00118 0.00529 A7 -0.00689 -0.00027 0.00308 0.00275 -0.00053 A8 0.07230 0.00153 -0.01161 -0.01215 -0.00769 A9 -0.00212 0.00014 0.00395 -0.00066 -0.00024 A10 0.03007 0.00195 -0.00318 0.00560 -0.01196 A11 0.00023 0.00014 0.00108 -0.00012 0.00005 A12 -0.00094 0.00059 -0.00008 0.00033 0.00088 A13 0.00015 -0.00007 0.00006 0.00002 -0.00011 A14 0.00031 -0.00024 -0.00023 0.00004 -0.00010 D1 -0.00307 0.00042 0.01366 0.00398 -0.00223 D2 0.00388 -0.00011 -0.01443 -0.00415 0.00040 D3 0.01041 0.00170 -0.00220 -0.00052 -0.00776 D4 -0.00577 -0.00222 -0.00740 0.01090 0.01095 D5 -0.00299 -0.00041 -0.00013 0.00054 0.00079 D6 -0.00014 -0.00006 -0.00065 -0.00006 -0.00015 D7 0.04713 0.00189 0.01325 -0.01412 -0.01538 D8 -0.00147 -0.00003 0.00064 0.00015 -0.00010 D9 -0.00021 0.00070 -0.00158 0.00063 -0.00486 D10 0.00050 0.00014 -0.00056 0.00025 -0.00052 D11 0.00080 0.00077 -0.00101 -0.00036 -0.00312 D12 -0.00043 -0.00016 0.00001 0.00037 -0.00060 D13 0.00065 0.00031 0.00010 0.00018 0.00023 B6 B7 B8 B9 B10 B6 0.85450 B7 0.01254 0.38491 B8 -0.00006 0.00037 0.22525 B9 -0.03069 0.00030 -0.10924 0.34097 B10 0.00059 0.00040 -0.00041 0.00907 0.37055 B11 0.00785 -0.00020 -0.00555 0.04072 0.00501 B12 -0.00012 -0.00006 0.00089 0.00033 -0.00028 B13 -0.00275 -0.00004 -0.00039 -0.00535 0.00140 B14 -0.00034 -0.00005 -0.00034 0.00128 -0.00009 B15 0.00101 0.00006 0.00007 -0.00322 0.00066 A1 0.02868 -0.00216 0.00007 -0.00043 0.00006 A2 0.02710 0.00452 0.00043 -0.00984 -0.00028 A3 -0.09275 -0.00109 0.00193 -0.02994 0.00005 A4 0.04050 0.00535 0.00012 0.00499 -0.00022 A5 -0.14373 0.05037 0.00013 0.01851 0.00163 A6 0.01378 0.00452 -0.00039 0.00014 -0.00098 A7 0.00144 -0.00112 0.63771 -0.19958 0.02502 A8 -0.06953 0.00250 -0.62026 0.33434 -0.03033 A9 0.00045 0.00091 0.00359 0.03103 -0.00310 A10 -0.03198 -0.00018 0.00664 0.18105 -0.00889 A11 0.00009 0.00001 0.00053 -0.00113 0.00392 A12 0.00180 0.00060 -0.00265 0.04216 -0.00471 A13 -0.00039 0.00024 -0.00002 0.00095 0.00070 A14 -0.00087 0.00029 0.00003 0.00387 0.00153 D1 0.00294 0.00036 0.00225 -0.02170 0.00049 D2 -0.00052 -0.00065 -0.00163 0.02260 -0.00048 D3 -0.01163 -0.00090 0.00099 0.00958 0.00014 D4 0.02303 0.00178 0.00014 -0.03401 -0.00462 D5 0.00159 0.00275 -0.00042 -0.00022 0.00068 D6 -0.00001 0.00042 -0.02270 0.01392 -0.02697 D7 -0.04830 -0.00077 0.02220 0.04713 0.02953 D8 0.00074 0.00003 0.00747 -0.02209 -0.00425 D9 0.01045 0.00016 -0.01262 -0.00600 -0.01456 D10 -0.00085 0.00008 -0.00007 0.00033 0.00065 D11 0.00002 0.00056 -0.00043 0.05637 -0.00065 D12 0.00120 0.00006 0.00052 0.00190 -0.00151 D13 -0.00121 0.00037 0.00022 0.00885 -0.00177 B11 B12 B13 B14 B15 B11 0.31731 B12 0.00466 0.38455 B13 0.01758 0.00745 0.73045 B14 -0.00047 0.00126 0.00610 0.39178 B15 -0.00003 -0.00014 0.00529 0.00328 0.40389 A1 0.00010 0.00023 -0.00030 -0.00004 0.00000 A2 -0.00017 -0.00018 -0.00104 -0.00007 -0.00005 A3 -0.00258 -0.00043 -0.00160 -0.00019 -0.00031 A4 0.00047 0.00033 -0.00083 -0.00021 -0.00008 A5 -0.00910 -0.00124 0.00588 -0.00059 0.00042 A6 0.00017 -0.00003 -0.00073 -0.00016 0.00004 A7 0.05333 0.00313 0.00658 0.00322 -0.00118 A8 -0.03238 -0.00420 -0.00691 -0.00146 -0.01088 A9 -0.02703 -0.00228 0.00324 0.00032 -0.00146 A10 0.00982 -0.00047 -0.01176 0.00042 -0.00929 A11 0.03536 -0.00401 -0.04244 0.00173 -0.00510 A12 0.06242 -0.02508 0.00534 0.00815 -0.01517 A13 0.00544 -0.00222 0.04013 0.00080 -0.02160 A14 -0.00122 0.00540 0.04166 -0.02278 -0.00023 D1 -0.00182 -0.00056 -0.00069 -0.00019 -0.00044 D2 0.00171 0.00061 0.00102 0.00010 0.00011 D3 0.00110 0.00041 -0.00121 0.00038 0.00027 D4 0.00476 -0.00075 0.00123 -0.00032 0.00042 D5 -0.00048 -0.00008 0.00052 -0.00012 0.00051 D6 0.04795 -0.00202 0.01006 0.00194 0.00041 D7 -0.05513 0.00253 -0.00891 -0.00110 -0.00450 D8 0.03473 0.00388 -0.00159 -0.00083 0.00182 D9 -0.00129 -0.00532 0.01757 0.00292 -0.00641 D10 0.00628 -0.00339 -0.00324 0.00066 -0.00149 D11 0.02118 0.00237 0.01223 0.00072 -0.01320 D12 0.00099 -0.00024 0.00005 0.00047 -0.00054 D13 0.00743 -0.00042 0.00087 -0.00001 -0.00662 A1 A2 A3 A4 A5 A1 0.26910 A2 0.00081 0.27369 A3 0.00589 0.03456 0.27917 A4 0.11801 0.00117 -0.00090 0.27645 A5 -0.17280 0.19508 -0.07521 0.14675 2.49586 A6 -0.00347 -0.02000 0.00655 0.01812 -0.27301 A7 -0.00059 -0.00013 -0.00772 -0.00019 -0.01202 A8 0.00078 0.02721 0.07533 0.01419 0.02237 A9 0.00019 -0.00769 0.00635 -0.00044 -0.01150 A10 0.00031 0.00752 -0.02310 0.01691 -0.07138 A11 0.00012 -0.00091 0.00017 0.00030 -0.00300 A12 0.00104 -0.00099 -0.00249 0.00003 -0.00997 A13 0.00044 -0.00004 -0.00060 -0.00008 -0.00160 A14 -0.00022 -0.00003 -0.00009 -0.00055 0.00055 D1 0.00429 -0.07852 -0.00365 0.00660 -0.01846 D2 0.00132 0.07707 0.00127 0.00081 0.00448 D3 -0.00467 -0.00214 -0.00270 -0.00616 -0.00210 D4 0.00034 0.09232 -0.02748 -0.00117 0.11617 D5 -0.00543 -0.00065 0.00080 0.00102 0.01103 D6 -0.00010 -0.00213 0.00203 -0.00013 0.00379 D7 -0.00197 -0.02057 0.09266 0.01665 -0.08061 D8 -0.00003 0.00268 -0.00004 -0.00018 -0.00048 D9 -0.00286 0.00438 -0.00471 0.00207 0.00302 D10 -0.00043 0.00008 -0.00091 -0.00027 -0.00046 D11 -0.00062 0.00012 -0.00075 0.00365 -0.01758 D12 -0.00002 0.00025 -0.00179 0.00083 0.00123 D13 -0.00010 -0.00054 -0.00161 -0.00025 0.00339 A6 A7 A8 A9 A10 A6 0.29761 A7 0.00213 3.58813 A8 -0.00233 -3.62993 4.50079 A9 -0.00133 -0.07243 0.05296 0.27050 A10 -0.00030 -0.09978 0.53237 0.04785 0.81707 A11 0.00018 -0.00918 0.00761 -0.01299 -0.00930 A12 -0.00139 0.04771 0.04575 0.00793 0.06281 A13 0.00000 0.00653 -0.00659 0.00030 0.00004 A14 -0.00027 -0.00348 0.01713 0.00015 0.01085 D1 0.00024 -0.00817 0.06523 0.00395 -0.01490 D2 0.00038 0.00670 -0.05665 -0.00417 0.01498 D3 0.00093 -0.00315 0.04875 0.00076 0.04516 D4 -0.01034 0.00009 -0.01322 -0.03327 -0.02149 D5 -0.00709 0.00038 -0.00991 0.00071 -0.00356 D6 -0.00184 -0.04044 0.04774 0.09082 -0.10684 D7 -0.00070 0.03978 0.15928 -0.06243 0.26694 D8 0.00056 -0.13548 0.14448 -0.01198 -0.06862 D9 0.00052 0.15806 -0.24664 0.07375 -0.08975 D10 0.00002 -0.00397 0.00729 -0.00497 0.00760 D11 -0.00029 -0.00922 0.19655 -0.00112 0.18989 D12 0.00031 -0.00526 0.00420 0.00249 0.01719 D13 0.00011 -0.00395 0.04161 0.00314 0.04273 A11 A12 A13 A14 D1 A11 0.29648 A12 0.15281 0.40557 A13 0.00323 0.02560 0.27193 A14 -0.01826 -0.01315 0.11935 0.27667 D1 -0.00147 -0.00058 -0.00024 0.00047 0.15348 D2 0.00129 0.00030 0.00034 -0.00002 -0.12522 D3 -0.00004 -0.00107 -0.00015 -0.00020 -0.00999 D4 0.00025 0.00177 0.00028 0.00024 -0.07614 D5 0.00011 -0.00101 0.00040 0.00024 0.01723 D6 -0.00666 0.03495 0.00644 0.00048 -0.00035 D7 0.00570 -0.02151 -0.00780 0.00110 0.07851 D8 0.01620 -0.00062 0.00039 0.00133 0.00148 D9 -0.02350 0.02969 0.00149 -0.00021 0.00073 D10 0.01405 0.01514 0.00022 0.00035 -0.00021 D11 -0.00857 0.05869 -0.00205 0.01288 0.00186 D12 0.00370 0.00010 -0.00402 -0.00061 -0.00078 D13 0.00501 0.01626 0.00092 0.00429 -0.00111 D2 D3 D4 D5 D6 D2 0.12480 D3 0.00004 0.14061 D4 0.05677 -0.13388 0.41052 D5 -0.00020 0.04871 -0.06900 0.09534 D6 0.00027 -0.00020 0.00062 0.00076 0.50365 D7 -0.07784 0.04895 -0.27663 -0.00297 -0.50739 D8 -0.00140 -0.00044 -0.00104 -0.00002 0.15846 D9 -0.00055 0.01537 -0.01836 -0.00107 0.18041 D10 0.00027 -0.00072 0.00147 -0.00068 -0.00137 D11 -0.00143 0.01842 -0.01885 -0.00216 0.00244 D12 0.00118 -0.00026 0.00141 -0.00019 -0.00610 D13 0.00101 -0.00054 0.00115 0.00060 -0.00213 D7 D8 D9 D10 D11 D7 0.90189 D8 -0.15621 0.24100 D9 -0.15587 -0.12509 0.28638 D10 0.00329 0.00204 -0.00170 0.10249 D11 0.08565 0.00525 0.01856 -0.09634 0.23748 D12 0.00494 -0.00206 -0.00126 -0.03211 0.03232 D13 0.01599 -0.00097 0.01236 -0.04235 0.08321 D12 D13 D12 0.08977 D13 -0.01476 0.10086 ANGLE THETA= 97.02818 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68467 0.00018 0.00000 0.00097 0.00097 4.68565 B2 2.03394 -0.00213 0.00000 -0.00412 -0.00412 2.02982 B3 2.04827 -0.00032 0.00000 -0.00067 -0.00067 2.04760 B4 2.04790 0.00009 0.00000 0.00024 0.00024 2.04814 B5 2.02334 0.00041 0.00000 0.00083 0.00083 2.02417 B6 2.48873 0.00013 0.00000 0.00028 0.00028 2.48900 B7 2.03615 -0.00153 0.00000 -0.00297 -0.00297 2.03319 B8 4.12942 0.00028 0.00000 -0.00019 -0.00019 4.12923 B9 2.98647 0.00007 0.00000 -0.00089 -0.00089 2.98558 B10 2.04876 -0.00056 0.00000 -0.00114 -0.00114 2.04762 B11 2.84236 0.00004 0.00000 0.00032 0.00032 2.84268 B12 2.03645 -0.00167 0.00000 -0.00326 -0.00326 2.03319 B13 2.48879 0.00014 0.00000 0.00021 0.00021 2.48900 B14 2.03246 -0.00140 0.00000 -0.00269 -0.00269 2.02978 B15 2.02336 0.00041 0.00000 0.00081 0.00081 2.02417 A1 2.65651 0.00000 0.00000 0.00002 0.00002 2.65653 A2 1.56362 0.00001 0.00000 -0.00051 -0.00051 1.56311 A3 2.36485 -0.00004 0.00000 -0.00118 -0.00118 2.36368 A4 1.59829 -0.00003 0.00000 -0.00018 -0.00018 1.59812 A5 0.53488 -0.00004 0.00000 -0.00020 -0.00020 0.53469 A6 2.09251 -0.00004 0.00000 -0.00010 -0.00010 2.09241 A7 2.39585 0.00026 0.00000 0.00078 0.00078 2.39663 A8 1.90750 0.00013 0.00000 0.00052 0.00052 1.90802 A9 1.89323 0.00001 0.00000 0.00022 0.00022 1.89345 A10 1.90746 0.00025 0.00000 0.00054 0.00054 1.90800 A11 2.03680 0.00005 0.00000 0.00002 0.00002 2.03682 A12 2.14407 0.00001 0.00000 0.00029 0.00029 2.14437 A13 2.13080 -0.00001 0.00000 -0.00008 -0.00008 2.13072 A14 2.12839 -0.00003 0.00000 -0.00013 -0.00013 2.12826 D1 2.77239 -0.00002 0.00000 -0.00222 -0.00222 2.77017 D2 0.75046 0.00000 0.00000 -0.00095 -0.00095 0.74951 D3 -0.49995 0.00003 0.00000 -0.00051 -0.00051 -0.50046 D4 2.51650 0.00002 0.00000 0.00175 0.00175 2.51825 D5 2.98624 -0.00001 0.00000 0.00229 0.00229 2.98854 D6 1.39353 0.00009 0.00000 0.00335 0.00335 1.39689 D7 1.40908 0.00012 0.00000 0.00249 0.00249 1.41157 D8 1.11541 -0.00004 0.00000 -0.00125 -0.00125 1.11416 D9 -0.99522 -0.00023 0.00000 -0.00158 -0.00158 -0.99680 D10 -1.58179 0.00006 0.00000 0.00030 0.00030 -1.58150 D11 1.40907 0.00016 0.00000 0.00252 0.00252 1.41159 D12 -3.00188 -0.00002 0.00000 -0.00217 -0.00217 -3.00405 D13 0.14759 0.00001 0.00000 -0.00270 -0.00270 0.14489 Item Value Threshold Pt 41 Converged? Maximum Force 0.002134 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.004118 0.001800 NO RMS Displacement 0.001590 0.001200 NO Predicted change in energy=-1.151791D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.479537( 1) 3 3 H 2 1.074137( 2) 1 152.208( 16) 4 4 H 1 1.083546( 3) 2 89.560( 17) 3 158.719( 30) 0 5 5 H 1 1.083829( 4) 2 135.429( 18) 3 42.944( 31) 0 6 6 H 2 1.071144( 5) 1 91.565( 19) 4 -28.674( 32) 0 7 7 C 2 1.317125( 6) 1 30.635( 20) 4 144.285( 33) 0 8 8 H 7 1.075916( 7) 2 119.887( 21) 1 171.231( 34) 0 9 9 H 1 2.185095( 8) 7 137.317( 22) 2 80.036( 35) 0 10 10 C 1 1.579900( 9) 7 109.321( 23) 2 80.877( 36) 0 11 11 H 10 1.083555( 10) 1 108.487( 24) 7 63.837( 37) 0 12 12 C 10 1.504282( 11) 1 109.321( 25) 7 -57.113( 38) 0 13 13 H 12 1.075920( 12) 10 116.701( 26) 1 -90.613( 39) 0 14 14 C 12 1.317124( 13) 10 122.863( 27) 1 80.878( 40) 0 15 15 H 14 1.074111( 14) 12 122.081( 28) 10 -172.119( 41) 0 16 16 H 14 1.071145( 15) 12 121.940( 29) 10 8.302( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.479537 3 1 0 0.500828 0.000000 3.429769 4 1 0 -1.009630 -0.393254 0.008327 5 1 0 0.556796 -0.518201 -0.772096 6 1 0 -1.061843 0.137776 2.508799 7 6 0 0.649985 -0.167296 1.346245 8 1 0 1.718214 -0.295388 1.354749 9 1 0 -0.552543 1.648803 -1.323172 10 6 0 -0.063817 1.536462 -0.362349 11 1 0 0.949099 1.910169 -0.454194 12 6 0 -0.809102 2.271977 0.717665 13 1 0 -1.872622 2.371925 0.589058 14 6 0 -0.248138 2.635856 1.852445 15 1 0 -0.818055 3.048492 2.664013 16 1 0 0.806039 2.543835 2.018560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.479537 0.000000 3 H 3.466143 1.074137 0.000000 4 H 1.083546 2.698311 3.760638 0.000000 5 H 1.083829 3.339411 4.234068 1.754526 0.000000 6 H 2.727740 1.071144 1.819096 2.556772 3.716796 7 C 1.504275 1.317125 2.095545 2.143689 2.149229 8 H 2.207908 2.074768 2.423838 3.043611 2.433517 9 H 2.185095 4.181441 5.139902 2.480285 2.496042 10 C 1.579900 3.231269 4.130339 2.180772 2.185107 11 H 2.180786 3.627163 4.351421 3.058807 2.480311 12 C 2.516261 2.986757 3.772705 2.765290 3.445310 13 H 3.078917 3.564639 4.396468 2.954356 4.013433 14 C 3.231233 2.720764 3.161746 3.627141 4.181413 15 H 4.130312 3.161732 3.408686 4.351434 5.139879 16 H 3.345950 2.708006 2.925023 3.995521 4.150415 6 7 8 9 10 6 H 0.000000 7 C 2.091640 0.000000 8 H 3.041083 1.075916 0.000000 9 H 4.150493 3.445298 4.013412 0.000000 10 C 3.346023 2.516266 3.078917 1.083815 0.000000 11 H 3.995572 2.765305 2.954368 1.754527 1.083555 12 C 2.797651 2.911031 3.658493 2.149229 1.504282 13 H 3.055190 3.658486 4.538165 2.433544 2.207929 14 C 2.708011 2.986725 3.564609 3.339384 2.479508 15 H 2.925028 3.772657 4.396404 4.234060 3.466118 16 H 3.085197 2.797605 3.055142 3.716719 2.727669 11 12 13 14 15 11 H 0.000000 12 C 2.143696 0.000000 13 H 3.043634 1.075920 0.000000 14 C 2.698256 1.317124 2.074790 0.000000 15 H 3.760562 2.095548 2.423899 1.074111 0.000000 16 H 2.556660 2.091630 3.041094 1.071145 1.819058 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2081 C2-C1-H4= 89.5597 C2-C1-H5=135.4287 H4-C1-H5=108.0975 C1-C2-H6= 91.5655 H3-C2-H6=115.9792 C1-C2-C7= 30.6353 H3-C2-C7=122.0786 H6-C2-C7=121.941 C2-C7-H8=119.8865 C2-C1-H9=127.268 H4-C1-H9= 92.4582 H5-C1-H9= 93.3999 C2-C1-C10=103.2588 H4-C1-C10=108.4863 H5-C1-C10=108.8047 H9-C1-C10= 28.0037 C1-C10-H11=108.4869 C1-C10-C12=109.3206 H11-C10-C12=110.8159 C10-C12-H13=116.701 C10-C12-C14=122.8633 H13-C12-C14=119.8884 C12-C14-H15=122.0812 C12-C14-H16=121.9401 H15-C14-H16=115.9775 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760932 1.219087 0.211897 2 6 0 -1.327479 -1.193332 0.297682 3 1 0 -1.698221 -2.098702 -0.145742 4 1 0 -0.816491 1.262027 1.293165 5 1 0 -1.234107 2.109667 -0.185167 6 1 0 -0.881155 -1.293785 1.266214 7 6 0 -1.422486 -0.027747 -0.308290 8 1 0 -1.870451 0.033999 -1.284564 9 1 0 1.234314 2.109545 0.185137 10 6 0 0.761065 1.219012 -0.211904 11 1 0 0.816639 1.261911 -1.293182 12 6 0 1.422491 -0.027883 0.308319 13 1 0 1.870449 0.033817 1.284602 14 6 0 1.327346 -1.193440 -0.297685 15 1 0 1.697987 -2.098865 0.145650 16 1 0 0.881007 -1.293797 -1.266221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6023808 3.6326780 2.3191828 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0375949622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.675721911 A.U. after 13 cycles Convg = 0.2121D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.42D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001045397 0.001395057 0.001118236 2 6 0.003067800 -0.013654054 0.002638361 3 1 0.000352175 -0.002070484 0.000092435 4 1 -0.000114576 0.000199155 0.000234378 5 1 -0.000263152 0.000010250 0.000028148 6 1 0.000276353 -0.000825686 0.000433594 7 6 0.001063339 -0.002915709 0.000098510 8 1 0.000021202 -0.000460543 -0.000221731 9 1 0.000256059 0.000008960 0.000040339 10 6 0.000940306 -0.000735381 0.001705213 11 1 0.000086677 -0.000075446 0.000306397 12 6 -0.001012683 0.002636016 -0.001286066 13 1 0.000007240 0.000314892 -0.000402909 14 6 -0.003005976 0.013350839 -0.003935410 15 1 -0.000336301 0.001894950 -0.000848831 16 1 -0.000293066 0.000927184 -0.000000665 ------------------------------------------------------------------- Cartesian Forces: Max 0.013654054 RMS 0.003045068 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.010041( 1) 3 H 2 0.000246( 2) 1 -0.000545( 16) 4 H 1 0.000036( 3) 2 -0.000479( 17) 3 -0.002206( 30) 0 5 H 1 -0.000160( 4) 2 0.000251( 18) 3 0.000247( 31) 0 6 H 2 -0.000368( 5) 1 0.000898( 19) 4 0.001585( 32) 0 7 C 2 -0.012108( 6) 1 -0.017746( 20) 4 0.001087( 33) 0 8 H 7 0.000074( 7) 2 0.000522( 21) 1 0.000769( 34) 0 9 H 1 -0.000082( 8) 7 -0.000519( 22) 2 0.000592( 35) 0 10 C 1 0.018979( 9) 7 0.082067( 23) 2 0.030512( 36) 0 11 H 10 0.000029( 10) 1 -0.000338( 24) 7 -0.000546( 37) 0 12 C 10 0.007002( 11) 1 0.081451( 25) 7 -0.019031( 38) 0 13 H 12 0.000070( 12) 10 -0.000388( 26) 1 -0.000852( 39) 0 14 C 12 -0.001203( 13) 10 0.022881( 27) 1 0.032766( 40) 0 15 H 14 0.000265( 14) 12 -0.001178( 28) 10 -0.003447( 41) 0 16 H 14 -0.000368( 15) 12 0.000777( 29) 10 0.001398( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.082067097 RMS 0.020272901 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 41 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28540 B2 0.00100 0.39503 B3 0.00150 -0.00009 0.37189 B4 0.00689 0.00027 0.00406 0.37163 B5 -0.00187 0.00328 0.00066 -0.00015 0.40287 B6 -0.18109 0.00367 0.00427 -0.00718 0.00880 B7 0.00011 0.00126 -0.00028 0.00118 -0.00014 B8 0.00081 0.00010 0.00042 0.00059 0.00010 B9 0.02948 0.00051 0.00571 0.00495 -0.00315 B10 -0.00002 0.00004 -0.00092 0.00082 -0.00003 B11 -0.00556 0.00007 0.00016 -0.00066 0.00073 B12 -0.00008 -0.00005 0.00040 0.00008 0.00006 B13 0.00356 -0.00019 0.00036 -0.00009 0.00160 B14 0.00012 0.00013 0.00004 0.00003 0.00022 B15 0.00075 0.00022 -0.00003 -0.00001 -0.00010 A1 0.00894 0.00074 0.00095 0.00109 -0.02132 A2 0.00977 -0.00092 -0.00361 -0.01626 0.00222 A3 0.07982 0.00216 -0.00700 0.00071 -0.00016 A4 0.00021 -0.02267 0.00137 -0.00060 -0.00083 A5 0.42664 -0.03500 0.02885 -0.00792 0.03615 A6 -0.00662 -0.00181 -0.00398 0.00118 0.00529 A7 -0.00689 -0.00027 0.00307 0.00277 -0.00053 A8 0.07190 0.00156 -0.01161 -0.01216 -0.00763 A9 -0.00210 0.00014 0.00395 -0.00066 -0.00024 A10 0.02962 0.00196 -0.00316 0.00562 -0.01187 A11 0.00023 0.00014 0.00108 -0.00012 0.00005 A12 -0.00089 0.00059 -0.00007 0.00034 0.00087 A13 0.00015 -0.00007 0.00006 0.00002 -0.00011 A14 0.00031 -0.00024 -0.00023 0.00004 -0.00011 D1 -0.00315 0.00041 0.01368 0.00398 -0.00221 D2 0.00398 -0.00010 -0.01445 -0.00415 0.00040 D3 0.01028 0.00168 -0.00219 -0.00052 -0.00765 D4 -0.00563 -0.00220 -0.00743 0.01094 0.01082 D5 -0.00300 -0.00040 -0.00014 0.00054 0.00078 D6 -0.00013 -0.00006 -0.00065 -0.00005 -0.00015 D7 0.04667 0.00188 0.01326 -0.01415 -0.01522 D8 -0.00147 -0.00003 0.00064 0.00015 -0.00010 D9 -0.00030 0.00070 -0.00158 0.00063 -0.00479 D10 0.00049 0.00014 -0.00056 0.00025 -0.00052 D11 0.00080 0.00078 -0.00101 -0.00036 -0.00310 D12 -0.00043 -0.00016 0.00001 0.00038 -0.00060 D13 0.00064 0.00031 0.00010 0.00018 0.00023 B6 B7 B8 B9 B10 B6 0.85407 B7 0.01251 0.38853 B8 -0.00006 0.00037 0.22485 B9 -0.03044 0.00031 -0.10908 0.34074 B10 0.00058 0.00040 -0.00040 0.00907 0.37187 B11 0.00772 -0.00020 -0.00552 0.04049 0.00499 B12 -0.00012 -0.00005 0.00089 0.00034 -0.00028 B13 -0.00263 -0.00003 -0.00040 -0.00533 0.00140 B14 -0.00034 -0.00005 -0.00034 0.00128 -0.00009 B15 0.00101 0.00006 0.00006 -0.00320 0.00066 A1 0.02877 -0.00216 0.00008 -0.00044 0.00006 A2 0.02720 0.00451 0.00043 -0.00991 -0.00029 A3 -0.09270 -0.00110 0.00194 -0.03002 0.00005 A4 0.04055 0.00534 0.00012 0.00491 -0.00022 A5 -0.14366 0.05028 0.00012 0.01866 0.00164 A6 0.01381 0.00453 -0.00039 0.00015 -0.00098 A7 0.00144 -0.00112 0.63564 -0.19820 0.02507 A8 -0.06909 0.00251 -0.61815 0.33041 -0.03035 A9 0.00041 0.00091 0.00358 0.03106 -0.00307 A10 -0.03160 -0.00017 0.00665 0.17854 -0.00887 A11 0.00009 0.00001 0.00054 -0.00114 0.00391 A12 0.00169 0.00060 -0.00263 0.04165 -0.00473 A13 -0.00038 0.00024 -0.00002 0.00095 0.00070 A14 -0.00086 0.00029 0.00003 0.00382 0.00152 D1 0.00301 0.00037 0.00225 -0.02171 0.00049 D2 -0.00065 -0.00065 -0.00164 0.02260 -0.00048 D3 -0.01141 -0.00088 0.00100 0.00936 0.00014 D4 0.02281 0.00175 0.00013 -0.03378 -0.00462 D5 0.00158 0.00272 -0.00042 -0.00020 0.00068 D6 -0.00002 0.00042 -0.02190 0.01365 -0.02688 D7 -0.04792 -0.00077 0.02141 0.04632 0.02944 D8 0.00075 0.00003 0.00745 -0.02208 -0.00425 D9 0.01052 0.00015 -0.01262 -0.00585 -0.01454 D10 -0.00084 0.00008 -0.00008 0.00032 0.00065 D11 0.00000 0.00055 -0.00043 0.05534 -0.00064 D12 0.00117 0.00006 0.00052 0.00190 -0.00150 D13 -0.00115 0.00037 0.00022 0.00865 -0.00177 B11 B12 B13 B14 B15 B11 0.31712 B12 0.00464 0.38852 B13 0.01750 0.00741 0.73010 B14 -0.00046 0.00126 0.00607 0.39509 B15 -0.00003 -0.00014 0.00532 0.00328 0.40287 A1 0.00011 0.00023 -0.00028 -0.00004 0.00000 A2 -0.00017 -0.00018 -0.00103 -0.00007 -0.00004 A3 -0.00259 -0.00043 -0.00161 -0.00019 -0.00031 A4 0.00047 0.00032 -0.00081 -0.00021 -0.00008 A5 -0.00904 -0.00123 0.00586 -0.00059 0.00041 A6 0.00018 -0.00003 -0.00073 -0.00016 0.00004 A7 0.05321 0.00313 0.00654 0.00321 -0.00118 A8 -0.03259 -0.00419 -0.00703 -0.00144 -0.01079 A9 -0.02705 -0.00227 0.00323 0.00033 -0.00146 A10 0.00959 -0.00046 -0.01180 0.00046 -0.00923 A11 0.03543 -0.00403 -0.04247 0.00173 -0.00510 A12 0.06228 -0.02505 0.00520 0.00815 -0.01514 A13 0.00543 -0.00222 0.04016 0.00083 -0.02166 A14 -0.00123 0.00539 0.04166 -0.02273 -0.00027 D1 -0.00183 -0.00056 -0.00070 -0.00019 -0.00044 D2 0.00172 0.00061 0.00102 0.00010 0.00011 D3 0.00109 0.00041 -0.00115 0.00038 0.00028 D4 0.00476 -0.00074 0.00121 -0.00032 0.00042 D5 -0.00047 -0.00008 0.00052 -0.00012 0.00050 D6 0.04793 -0.00202 0.01003 0.00193 0.00041 D7 -0.05507 0.00253 -0.00896 -0.00108 -0.00448 D8 0.03473 0.00387 -0.00159 -0.00083 0.00182 D9 -0.00137 -0.00531 0.01754 0.00291 -0.00634 D10 0.00626 -0.00335 -0.00319 0.00064 -0.00147 D11 0.02090 0.00232 0.01205 0.00073 -0.01307 D12 0.00104 -0.00023 0.00008 0.00046 -0.00054 D13 0.00735 -0.00042 0.00089 0.00000 -0.00653 A1 A2 A3 A4 A5 A1 0.26933 A2 0.00079 0.27374 A3 0.00588 0.03432 0.27931 A4 0.11810 0.00117 -0.00090 0.27656 A5 -0.17300 0.19548 -0.07523 0.14690 2.49733 A6 -0.00351 -0.02001 0.00656 0.01814 -0.27325 A7 -0.00060 -0.00015 -0.00772 -0.00019 -0.01207 A8 0.00075 0.02736 0.07545 0.01395 0.02340 A9 0.00019 -0.00772 0.00635 -0.00044 -0.01148 A10 0.00026 0.00749 -0.02313 0.01663 -0.07022 A11 0.00012 -0.00091 0.00016 0.00030 -0.00300 A12 0.00104 -0.00098 -0.00250 0.00003 -0.00982 A13 0.00044 -0.00004 -0.00061 -0.00008 -0.00158 A14 -0.00021 -0.00003 -0.00009 -0.00054 0.00056 D1 0.00424 -0.07857 -0.00367 0.00651 -0.01816 D2 0.00132 0.07712 0.00128 0.00081 0.00439 D3 -0.00466 -0.00215 -0.00272 -0.00610 -0.00195 D4 0.00037 0.09242 -0.02734 -0.00113 0.11569 D5 -0.00535 -0.00066 0.00079 0.00100 0.01067 D6 -0.00010 -0.00214 0.00202 -0.00013 0.00378 D7 -0.00200 -0.02080 0.09288 0.01636 -0.07975 D8 -0.00003 0.00268 -0.00005 -0.00018 -0.00048 D9 -0.00284 0.00436 -0.00472 0.00197 0.00314 D10 -0.00043 0.00007 -0.00092 -0.00028 -0.00043 D11 -0.00064 0.00012 -0.00074 0.00356 -0.01724 D12 -0.00002 0.00025 -0.00180 0.00081 0.00121 D13 -0.00010 -0.00054 -0.00161 -0.00025 0.00337 A6 A7 A8 A9 A10 A6 0.29774 A7 0.00214 3.57919 A8 -0.00230 -3.62093 4.48322 A9 -0.00133 -0.07270 0.05316 0.27063 A10 -0.00027 -0.09955 0.52438 0.04795 0.80867 A11 0.00018 -0.00915 0.00757 -0.01300 -0.00930 A12 -0.00138 0.04756 0.04447 0.00795 0.06176 A13 0.00000 0.00652 -0.00662 0.00030 -0.00001 A14 -0.00027 -0.00348 0.01699 0.00015 0.01073 D1 0.00022 -0.00818 0.06525 0.00395 -0.01490 D2 0.00040 0.00671 -0.05660 -0.00417 0.01501 D3 0.00092 -0.00314 0.04789 0.00075 0.04415 D4 -0.01027 0.00011 -0.01241 -0.03326 -0.02051 D5 -0.00693 0.00037 -0.00983 0.00071 -0.00349 D6 -0.00183 -0.03720 0.04405 0.09062 -0.10680 D7 -0.00069 0.03654 0.15902 -0.06223 0.26314 D8 0.00056 -0.13598 0.14479 -0.01201 -0.06869 D9 0.00051 0.15767 -0.24627 0.07379 -0.08958 D10 0.00002 -0.00394 0.00719 -0.00494 0.00752 D11 -0.00027 -0.00917 0.19285 -0.00109 0.18608 D12 0.00030 -0.00529 0.00427 0.00248 0.01734 D13 0.00011 -0.00396 0.04075 0.00313 0.04198 A11 A12 A13 A14 D1 A11 0.29663 A12 0.15294 0.40535 A13 0.00327 0.02560 0.27203 A14 -0.01827 -0.01321 0.11938 0.27674 D1 -0.00147 -0.00058 -0.00025 0.00046 0.15379 D2 0.00129 0.00031 0.00034 -0.00002 -0.12555 D3 -0.00003 -0.00107 -0.00015 -0.00020 -0.01000 D4 0.00025 0.00177 0.00028 0.00026 -0.07618 D5 0.00011 -0.00098 0.00040 0.00025 0.01724 D6 -0.00668 0.03492 0.00644 0.00047 -0.00036 D7 0.00571 -0.02176 -0.00781 0.00107 0.07855 D8 0.01620 -0.00065 0.00038 0.00133 0.00148 D9 -0.02350 0.02945 0.00150 -0.00026 0.00072 D10 0.01389 0.01493 0.00022 0.00034 -0.00021 D11 -0.00841 0.05764 -0.00209 0.01275 0.00187 D12 0.00365 0.00021 -0.00393 -0.00057 -0.00078 D13 0.00494 0.01599 0.00083 0.00420 -0.00111 D2 D3 D4 D5 D6 D2 0.12513 D3 0.00003 0.14025 D4 0.05685 -0.13349 0.40996 D5 -0.00019 0.04875 -0.06906 0.09543 D6 0.00027 -0.00021 0.00063 0.00076 0.50345 D7 -0.07787 0.04795 -0.27565 -0.00292 -0.50717 D8 -0.00140 -0.00044 -0.00105 -0.00001 0.15810 D9 -0.00056 0.01499 -0.01795 -0.00105 0.18041 D10 0.00026 -0.00072 0.00148 -0.00067 -0.00136 D11 -0.00142 0.01798 -0.01842 -0.00212 0.00246 D12 0.00118 -0.00026 0.00142 -0.00019 -0.00612 D13 0.00101 -0.00053 0.00115 0.00060 -0.00215 D7 D8 D9 D10 D11 D7 0.89880 D8 -0.15586 0.24096 D9 -0.15679 -0.12506 0.28623 D10 0.00322 0.00201 -0.00167 0.10258 D11 0.08368 0.00522 0.01772 -0.09650 0.23480 D12 0.00497 -0.00206 -0.00132 -0.03213 0.03236 D13 0.01563 -0.00097 0.01202 -0.04240 0.08239 D12 D13 D12 0.08974 D13 -0.01478 0.10062 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 81.60748 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68565 0.00000 -0.00053 -0.00297 -0.00350 4.68215 B2 2.02982 0.00001 -0.00384 0.04459 0.04075 2.07057 B3 2.04760 0.00000 -0.00068 0.00727 0.00659 2.05420 B4 2.04814 0.00000 0.00016 -0.00212 -0.00196 2.04618 B5 2.02417 0.00000 0.00065 -0.00855 -0.00790 2.01627 B6 2.48900 -0.00001 0.00044 -0.00351 -0.00307 2.48594 B7 2.03319 0.00001 -0.00281 0.03220 0.02938 2.06257 B8 4.12923 0.00000 0.00156 -0.00623 -0.00466 4.12457 B9 2.98558 0.00000 0.00144 -0.00059 0.00085 2.98643 B10 2.04762 0.00000 -0.00112 0.01232 0.01120 2.05882 B11 2.84268 0.00000 -0.00017 -0.00074 -0.00092 2.84176 B12 2.03319 0.00001 -0.00309 0.03527 0.03218 2.06538 B13 2.48900 -0.00001 0.00037 -0.00281 -0.00243 2.48657 B14 2.02978 0.00000 -0.00250 0.02916 0.02666 2.05644 B15 2.02417 0.00000 0.00064 -0.00834 -0.00769 2.01648 A1 2.65653 0.00000 0.00002 -0.00055 -0.00054 2.65599 A2 1.56311 0.00000 0.00067 -0.00113 -0.00046 1.56266 A3 2.36368 0.00000 0.00118 -0.00011 0.00107 2.36475 A4 1.59812 0.00000 -0.00015 0.00182 0.00166 1.59978 A5 0.53469 -0.00001 0.00025 0.00002 0.00027 0.53496 A6 2.09241 0.00000 -0.00007 0.00102 0.00095 2.09337 A7 2.39663 0.00000 -0.00061 -0.00085 -0.00146 2.39517 A8 1.90802 0.00001 -0.00061 0.00060 -0.00001 1.90801 A9 1.89345 0.00000 -0.00016 -0.00030 -0.00046 1.89299 A10 1.90800 0.00001 -0.00059 0.00037 -0.00022 1.90778 A11 2.03682 -0.00001 0.00029 -0.00144 -0.00114 2.03567 A12 2.14437 0.00001 -0.00065 0.00119 0.00054 2.14491 A13 2.13072 0.00000 0.00008 -0.00019 -0.00011 2.13061 A14 2.12826 -0.00001 -0.00005 0.00112 0.00107 2.12933 D1 2.77017 -0.00001 0.00276 -0.00042 0.00234 2.77250 D2 0.74951 0.00000 0.00111 0.00143 0.00253 0.75204 D3 -0.50046 0.00000 0.00100 -0.00014 0.00087 -0.49959 D4 2.51825 0.00000 -0.00175 0.00141 -0.00034 2.51792 D5 2.98854 0.00000 -0.00268 0.00140 -0.00128 2.98726 D6 1.39689 -0.00001 -0.00306 0.00203 -0.00103 1.39586 D7 1.41157 -0.00001 -0.00243 0.00138 -0.00105 1.41053 D8 1.11416 0.00000 0.00091 -0.00083 0.00007 1.11424 D9 -0.99680 0.00002 0.00083 0.00089 0.00172 -0.99509 D10 -1.58150 0.00000 0.00022 -0.00037 -0.00014 -1.58164 D11 1.41159 -0.00001 -0.00240 0.00108 -0.00132 1.41027 D12 -3.00405 0.00000 0.00241 -0.00088 0.00153 -3.00252 D13 0.14489 0.00000 0.00324 -0.00163 0.00161 0.14650 Item Value Threshold Pt 41 Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.040746 0.001800 NO RMS Displacement 0.010524 0.001200 NO Predicted change in energy=-9.062432D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.477685( 1) 3 3 H 2 1.095699( 2) 1 152.177( 16) 4 4 H 1 1.087034( 3) 2 89.534( 17) 3 158.853( 30) 0 5 5 H 1 1.082793( 4) 2 135.490( 18) 3 43.089( 31) 0 6 6 H 2 1.066965( 5) 1 91.661( 19) 4 -28.624( 32) 0 7 7 C 2 1.315503( 6) 1 30.651( 20) 4 144.266( 33) 0 8 8 H 7 1.091464( 7) 2 119.941( 21) 1 171.157( 34) 0 9 9 H 1 2.182627( 8) 7 137.233( 22) 2 79.977( 35) 0 10 10 C 1 1.580352( 9) 7 109.321( 23) 2 80.817( 36) 0 11 11 H 10 1.089482( 10) 1 108.460( 24) 7 63.841( 37) 0 12 12 C 10 1.503797( 11) 1 109.308( 25) 7 -57.014( 38) 0 13 13 H 12 1.092950( 12) 10 116.635( 26) 1 -90.621( 39) 0 14 14 C 12 1.315838( 13) 10 122.894( 27) 1 80.803( 40) 0 15 15 H 14 1.088220( 14) 12 122.075( 28) 10 -172.032( 41) 0 16 16 H 14 1.067073( 15) 12 122.002( 29) 10 8.394( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.477685 3 1 0 0.511403 0.000000 3.446716 4 1 0 -1.013796 -0.392151 0.008848 5 1 0 0.554349 -0.518549 -0.772169 6 1 0 -1.057448 0.138785 2.508609 7 6 0 0.649030 -0.168901 1.345969 8 1 0 1.732488 -0.300624 1.353754 9 1 0 -0.547432 1.650494 -1.319109 10 6 0 -0.061040 1.537155 -0.361856 11 1 0 0.958278 1.910697 -0.453674 12 6 0 -0.803121 2.273372 0.719210 13 1 0 -1.883355 2.376652 0.588945 14 6 0 -0.241431 2.634182 1.853119 15 1 0 -0.817784 3.051668 2.676371 16 1 0 0.808600 2.541231 2.018773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.477685 0.000000 3 H 3.484449 1.095699 0.000000 4 H 1.087034 2.697539 3.781395 0.000000 5 H 1.082793 3.337325 4.250850 1.756429 0.000000 6 H 2.725908 1.066965 1.833195 2.555895 3.713957 7 C 1.503795 1.315503 2.112015 2.145396 2.148890 8 H 2.219130 2.086890 2.441703 3.059285 2.440297 9 H 2.182627 4.176057 5.153480 2.480598 2.493555 10 C 1.580352 3.229484 4.146777 2.183435 2.184715 11 H 2.185150 3.627936 4.366177 3.066938 2.483110 12 C 2.516046 2.984201 3.786223 2.766588 3.444090 13 H 3.089070 3.572511 4.421560 2.959546 4.022091 14 C 3.229745 2.717956 3.169421 3.627199 4.179128 15 H 4.140581 3.165584 3.416555 4.360503 5.149915 16 H 3.344717 2.705972 2.930051 3.995704 4.149247 6 7 8 9 10 6 H 0.000000 7 C 2.087695 0.000000 8 H 3.051314 1.091464 0.000000 9 H 4.146903 3.441564 4.018594 0.000000 10 C 3.344823 2.516246 3.088284 1.079702 0.000000 11 H 3.997242 2.767504 2.959077 1.756088 1.089482 12 C 2.796979 2.909685 3.668435 2.146648 1.503797 13 H 3.061908 3.669591 4.563668 2.439808 2.220273 14 C 2.706023 2.984526 3.571948 3.335312 2.478331 15 H 2.927537 3.780685 4.414869 4.242669 3.478108 16 H 3.081204 2.796952 3.061366 3.711293 2.726140 11 12 13 14 15 11 H 0.000000 12 C 2.147025 0.000000 13 H 3.062522 1.092950 0.000000 14 C 2.698893 1.315838 2.088150 0.000000 15 H 3.775366 2.106286 2.438941 1.088220 0.000000 16 H 2.555968 2.087644 3.052558 1.067073 1.827048 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.1773 C2-C1-H4= 89.5336 C2-C1-H5=135.4899 H4-C1-H5=108.0899 C1-C2-H6= 91.6609 H3-C2-H6=115.9089 C1-C2-C7= 30.6507 H3-C2-C7=122.0436 H6-C2-C7=122.0463 C2-C7-H8=119.9412 C2-C1-H9=127.1833 H4-C1-H9= 92.5106 H5-C1-H9= 93.4145 C2-C1-C10=103.2366 H4-C1-C10=108.4655 H5-C1-C10=108.8019 H9-C1-C10= 27.9206 C1-C10-H11=108.4605 C1-C10-C12=109.3079 H11-C10-C12=110.758 C10-C12-H13=116.6354 C10-C12-C14=122.8944 H13-C12-C14=119.9139 C12-C14-H15=122.0751 C12-C14-H16=122.0016 H15-C14-H16=115.922 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760275 1.219781 -0.212802 2 6 0 1.326083 -1.190867 -0.299758 3 1 0 1.703862 -2.114498 0.152727 4 1 0 0.814514 1.262549 -1.297639 5 1 0 1.232834 2.110067 0.182821 6 1 0 0.881295 -1.292256 -1.264278 7 6 0 1.422350 -0.026922 0.305645 8 1 0 1.877410 0.036171 1.295713 9 1 0 -1.233922 2.106390 -0.181752 10 6 0 -0.761734 1.219120 0.212640 11 1 0 -0.816031 1.261525 1.299942 12 6 0 -1.422376 -0.028372 -0.305744 13 1 0 -1.878130 0.034306 -1.297157 14 6 0 -1.325031 -1.192790 0.299304 15 1 0 -1.699253 -2.110563 -0.149999 16 1 0 -0.879983 -1.293388 1.263906 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5977594 3.6321455 2.3194048 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8376156802 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.674766182 A.U. after 13 cycles Convg = 0.4787D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 25 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.12D-15 Conv= 1.00D-12. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003495455 0.001111733 0.001342130 2 6 0.012253351 -0.013941252 0.017168478 3 1 -0.006662033 -0.002079265 -0.013230126 4 1 0.002074215 0.001092812 0.000170490 5 1 0.000075180 -0.000344229 -0.000375270 6 1 -0.002763678 -0.000363889 0.000742216 7 6 0.012795627 -0.004490421 -0.001252924 8 1 -0.010827718 0.000900792 -0.000187866 9 1 -0.000980752 0.000364194 -0.002433231 10 6 0.005792063 0.000009264 0.003717903 11 1 -0.003646486 -0.001507922 0.000632986 12 6 -0.013238105 0.003430377 -0.003823335 13 1 0.011731030 -0.000800347 0.001116940 14 6 -0.010766039 0.017921783 0.004322118 15 1 0.004964372 -0.001968988 -0.008507488 16 1 0.002694429 0.000665359 0.000596977 ------------------------------------------------------------------- Cartesian Forces: Max 0.017921783 RMS 0.006727044 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.010261( 1) 3 H 2 -0.014810( 2) 1 -0.000586( 16) 4 H 1 -0.002327( 3) 2 -0.000389( 17) 3 -0.002296( 30) 0 5 H 1 0.000471( 4) 2 0.000115( 18) 3 0.000287( 31) 0 6 H 2 0.002713( 5) 1 0.001339( 19) 4 0.001452( 32) 0 7 C 2 -0.010554( 6) 1 -0.017285( 20) 4 0.001401( 33) 0 8 H 7 -0.010858( 7) 2 0.000294( 21) 1 0.000720( 34) 0 9 H 1 0.001992( 8) 7 0.007166( 22) 2 0.000475( 35) 0 10 C 1 0.017805( 9) 7 0.074593( 23) 2 0.030451( 36) 0 11 H 10 -0.003982( 10) 1 -0.000456( 24) 7 -0.000502( 37) 0 12 C 10 0.007175( 11) 1 0.081665( 25) 7 -0.019139( 38) 0 13 H 12 -0.011803( 12) 10 -0.000199( 26) 1 -0.000779( 39) 0 14 C 12 0.000138( 13) 10 0.023484( 27) 1 0.032636( 40) 0 15 H 14 -0.009821( 14) 12 -0.001303( 28) 10 -0.003508( 41) 0 16 H 14 0.002686( 15) 12 0.001007( 29) 10 0.001318( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.081665272 RMS 0.019953705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 41 Step number 3 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28618 B2 0.00098 0.34731 B3 0.00157 -0.00008 0.36426 B4 0.00685 0.00028 0.00407 0.37398 B5 -0.00187 0.00335 0.00066 -0.00016 0.41299 B6 -0.18166 0.00413 0.00424 -0.00715 0.00858 B7 0.00020 0.00129 -0.00028 0.00119 -0.00013 B8 0.00082 0.00011 0.00043 0.00059 0.00009 B9 0.02954 0.00049 0.00573 0.00492 -0.00315 B10 -0.00004 0.00004 -0.00092 0.00082 -0.00003 B11 -0.00557 0.00006 0.00014 -0.00065 0.00072 B12 -0.00007 -0.00005 0.00041 0.00008 0.00005 B13 0.00357 -0.00019 0.00036 -0.00009 0.00160 B14 0.00011 0.00014 0.00004 0.00003 0.00021 B15 0.00074 0.00021 -0.00003 -0.00002 -0.00009 A1 0.00887 0.00050 0.00097 0.00108 -0.02041 A2 0.00976 -0.00095 -0.00363 -0.01614 0.00219 A3 0.07990 0.00221 -0.00702 0.00068 -0.00017 A4 0.00025 -0.02322 0.00137 -0.00060 0.00005 A5 0.42652 -0.03547 0.02899 -0.00804 0.03607 A6 -0.00628 -0.00179 -0.00400 0.00123 0.00526 A7 -0.00687 -0.00028 0.00304 0.00273 -0.00052 A8 0.07235 0.00148 -0.01161 -0.01212 -0.00766 A9 -0.00210 0.00014 0.00396 -0.00066 -0.00024 A10 0.02971 0.00186 -0.00322 0.00561 -0.01187 A11 0.00023 0.00014 0.00108 -0.00013 0.00005 A12 -0.00088 0.00055 -0.00006 0.00034 0.00085 A13 0.00015 -0.00007 0.00006 0.00002 -0.00011 A14 0.00030 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00320 0.00040 0.01372 0.00392 -0.00217 D2 0.00403 -0.00010 -0.01449 -0.00410 0.00040 D3 0.01023 0.00171 -0.00220 -0.00052 -0.00764 D4 -0.00554 -0.00222 -0.00747 0.01088 0.01076 D5 -0.00302 -0.00043 -0.00013 0.00055 0.00079 D6 -0.00013 -0.00006 -0.00064 -0.00006 -0.00015 D7 0.04664 0.00186 0.01329 -0.01410 -0.01515 D8 -0.00147 -0.00004 0.00064 0.00015 -0.00010 D9 -0.00037 0.00074 -0.00160 0.00062 -0.00473 D10 0.00049 0.00014 -0.00056 0.00024 -0.00050 D11 0.00083 0.00074 -0.00101 -0.00036 -0.00307 D12 -0.00042 -0.00016 0.00001 0.00037 -0.00058 D13 0.00065 0.00032 0.00011 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.86045 B7 0.01284 0.35399 B8 -0.00008 0.00037 0.22903 B9 -0.03052 0.00030 -0.11067 0.34039 B10 0.00059 0.00041 -0.00045 0.00918 0.35898 B11 0.00775 -0.00020 -0.00567 0.04070 0.00510 B12 -0.00014 -0.00006 0.00089 0.00034 -0.00027 B13 -0.00264 -0.00004 -0.00040 -0.00537 0.00140 B14 -0.00032 -0.00005 -0.00035 0.00128 -0.00009 B15 0.00102 0.00005 0.00007 -0.00321 0.00066 A1 0.02845 -0.00217 0.00007 -0.00042 0.00006 A2 0.02723 0.00459 0.00044 -0.00984 -0.00030 A3 -0.09278 -0.00106 0.00195 -0.03005 0.00004 A4 0.04060 0.00541 0.00012 0.00490 -0.00022 A5 -0.14400 0.05131 0.00014 0.01854 0.00159 A6 0.01351 0.00437 -0.00038 0.00017 -0.00099 A7 0.00144 -0.00114 0.65398 -0.21035 0.02523 A8 -0.06960 0.00251 -0.63645 0.34345 -0.03058 A9 0.00039 0.00093 0.00372 0.03070 -0.00310 A10 -0.03174 -0.00016 0.00685 0.17917 -0.00892 A11 0.00008 0.00001 0.00049 -0.00114 0.00395 A12 0.00164 0.00062 -0.00267 0.04176 -0.00471 A13 -0.00039 0.00024 -0.00003 0.00096 0.00071 A14 -0.00085 0.00029 0.00004 0.00379 0.00153 D1 0.00303 0.00035 0.00226 -0.02170 0.00048 D2 -0.00066 -0.00064 -0.00164 0.02259 -0.00046 D3 -0.01145 -0.00091 0.00099 0.00932 0.00014 D4 0.02285 0.00183 0.00014 -0.03352 -0.00463 D5 0.00160 0.00275 -0.00042 -0.00024 0.00067 D6 -0.00002 0.00044 -0.02234 0.01405 -0.02726 D7 -0.04790 -0.00079 0.02185 0.04592 0.02983 D8 0.00074 0.00003 0.00771 -0.02221 -0.00434 D9 0.01064 0.00013 -0.01288 -0.00576 -0.01465 D10 -0.00083 0.00008 -0.00011 0.00036 0.00065 D11 0.00002 0.00055 -0.00043 0.05547 -0.00067 D12 0.00117 0.00007 0.00052 0.00190 -0.00151 D13 -0.00115 0.00036 0.00022 0.00861 -0.00178 B11 B12 B13 B14 B15 B11 0.31763 B12 0.00482 0.35082 B13 0.01750 0.00775 0.73486 B14 -0.00049 0.00129 0.00638 0.36326 B15 -0.00004 -0.00013 0.00515 0.00333 0.41270 A1 0.00010 0.00023 -0.00029 -0.00004 -0.00001 A2 -0.00016 -0.00019 -0.00103 -0.00007 -0.00004 A3 -0.00259 -0.00043 -0.00159 -0.00020 -0.00030 A4 0.00046 0.00033 -0.00082 -0.00022 -0.00008 A5 -0.00904 -0.00127 0.00591 -0.00056 0.00043 A6 0.00017 -0.00002 -0.00072 -0.00016 0.00003 A7 0.05330 0.00319 0.00649 0.00325 -0.00121 A8 -0.03260 -0.00425 -0.00702 -0.00157 -0.01078 A9 -0.02690 -0.00233 0.00320 0.00033 -0.00145 A10 0.00993 -0.00054 -0.01184 0.00037 -0.00925 A11 0.03480 -0.00387 -0.04213 0.00172 -0.00507 A12 0.06264 -0.02537 0.00566 0.00817 -0.01512 A13 0.00542 -0.00221 0.03996 0.00061 -0.02104 A14 -0.00121 0.00547 0.04174 -0.02315 0.00033 D1 -0.00182 -0.00057 -0.00068 -0.00019 -0.00042 D2 0.00171 0.00062 0.00101 0.00010 0.00010 D3 0.00110 0.00040 -0.00114 0.00039 0.00028 D4 0.00475 -0.00075 0.00117 -0.00033 0.00040 D5 -0.00047 -0.00008 0.00051 -0.00012 0.00049 D6 0.04846 -0.00196 0.01005 0.00197 0.00040 D7 -0.05558 0.00248 -0.00892 -0.00115 -0.00441 D8 0.03465 0.00395 -0.00154 -0.00084 0.00180 D9 -0.00110 -0.00538 0.01751 0.00299 -0.00626 D10 0.00625 -0.00338 -0.00320 0.00066 -0.00148 D11 0.02091 0.00238 0.01206 0.00069 -0.01298 D12 0.00104 -0.00025 0.00006 0.00047 -0.00055 D13 0.00734 -0.00043 0.00084 -0.00001 -0.00647 A1 A2 A3 A4 A5 A1 0.26796 A2 0.00081 0.27379 A3 0.00584 0.03429 0.27921 A4 0.11717 0.00119 -0.00089 0.27534 A5 -0.17217 0.19467 -0.07452 0.14645 2.48661 A6 -0.00299 -0.01994 0.00641 0.01793 -0.27194 A7 -0.00060 -0.00013 -0.00775 -0.00019 -0.01190 A8 0.00078 0.02712 0.07561 0.01401 0.02291 A9 0.00019 -0.00772 0.00634 -0.00044 -0.01155 A10 0.00031 0.00748 -0.02315 0.01657 -0.07041 A11 0.00012 -0.00091 0.00017 0.00031 -0.00297 A12 0.00103 -0.00098 -0.00248 0.00003 -0.00994 A13 0.00043 -0.00004 -0.00060 -0.00008 -0.00159 A14 -0.00022 -0.00003 -0.00009 -0.00055 0.00053 D1 0.00421 -0.07841 -0.00366 0.00655 -0.01835 D2 0.00131 0.07698 0.00128 0.00081 0.00456 D3 -0.00466 -0.00210 -0.00269 -0.00617 -0.00175 D4 0.00043 0.09223 -0.02731 -0.00109 0.11548 D5 -0.00540 -0.00071 0.00078 0.00102 0.01054 D6 -0.00009 -0.00213 0.00202 -0.00013 0.00370 D7 -0.00195 -0.02073 0.09282 0.01634 -0.07948 D8 -0.00004 0.00269 -0.00003 -0.00018 -0.00051 D9 -0.00280 0.00437 -0.00470 0.00201 0.00343 D10 -0.00042 0.00007 -0.00092 -0.00026 -0.00040 D11 -0.00060 0.00011 -0.00073 0.00358 -0.01722 D12 -0.00002 0.00024 -0.00180 0.00082 0.00118 D13 -0.00010 -0.00054 -0.00160 -0.00023 0.00340 A6 A7 A8 A9 A10 A6 0.29671 A7 0.00212 3.65109 A8 -0.00225 -3.69293 4.55825 A9 -0.00132 -0.07230 0.05278 0.27016 A10 -0.00028 -0.09977 0.52686 0.04777 0.81180 A11 0.00017 -0.00930 0.00775 -0.01301 -0.00934 A12 -0.00137 0.04755 0.04465 0.00779 0.06218 A13 0.00000 0.00646 -0.00652 0.00029 0.00004 A14 -0.00027 -0.00350 0.01692 0.00013 0.01075 D1 0.00030 -0.00819 0.06519 0.00391 -0.01488 D2 0.00035 0.00670 -0.05657 -0.00412 0.01496 D3 0.00093 -0.00314 0.04767 0.00077 0.04400 D4 -0.01043 0.00015 -0.01237 -0.03321 -0.02037 D5 -0.00695 0.00039 -0.00978 0.00069 -0.00347 D6 -0.00184 -0.03812 0.04479 0.09095 -0.10743 D7 -0.00070 0.03744 0.15897 -0.06258 0.26421 D8 0.00056 -0.13519 0.14401 -0.01205 -0.06865 D9 0.00047 0.15754 -0.24647 0.07378 -0.09008 D10 0.00002 -0.00399 0.00724 -0.00498 0.00742 D11 -0.00029 -0.00918 0.19321 -0.00102 0.18670 D12 0.00030 -0.00526 0.00422 0.00247 0.01721 D13 0.00010 -0.00395 0.04057 0.00312 0.04176 A11 A12 A13 A14 D1 A11 0.29548 A12 0.15231 0.40506 A13 0.00283 0.02496 0.27124 A14 -0.01809 -0.01294 0.11886 0.27603 D1 -0.00145 -0.00058 -0.00024 0.00047 0.15336 D2 0.00128 0.00032 0.00034 -0.00002 -0.12518 D3 -0.00002 -0.00106 -0.00015 -0.00019 -0.00979 D4 0.00023 0.00173 0.00028 0.00025 -0.07619 D5 0.00011 -0.00096 0.00039 0.00024 0.01717 D6 -0.00652 0.03505 0.00642 0.00047 -0.00036 D7 0.00559 -0.02185 -0.00775 0.00107 0.07838 D8 0.01613 -0.00037 0.00039 0.00135 0.00148 D9 -0.02327 0.02891 0.00149 -0.00026 0.00075 D10 0.01406 0.01497 0.00018 0.00035 -0.00021 D11 -0.00847 0.05747 -0.00199 0.01268 0.00184 D12 0.00367 0.00016 -0.00400 -0.00057 -0.00078 D13 0.00497 0.01586 0.00088 0.00414 -0.00111 D2 D3 D4 D5 D6 D2 0.12477 D3 0.00004 0.13990 D4 0.05669 -0.13336 0.40966 D5 -0.00017 0.04866 -0.06889 0.09497 D6 0.00028 -0.00020 0.00060 0.00077 0.49670 D7 -0.07769 0.04785 -0.27524 -0.00296 -0.50041 D8 -0.00141 -0.00044 -0.00105 -0.00002 0.15859 D9 -0.00059 0.01513 -0.01816 -0.00111 0.18100 D10 0.00026 -0.00070 0.00144 -0.00067 -0.00137 D11 -0.00142 0.01803 -0.01846 -0.00213 0.00247 D12 0.00118 -0.00027 0.00142 -0.00019 -0.00611 D13 0.00100 -0.00049 0.00109 0.00058 -0.00212 D7 D8 D9 D10 D11 D7 0.89190 D8 -0.15633 0.24108 D9 -0.15705 -0.12528 0.28684 D10 0.00328 0.00207 -0.00166 0.10212 D11 0.08393 0.00518 0.01789 -0.09600 0.23429 D12 0.00493 -0.00202 -0.00135 -0.03206 0.03230 D13 0.01567 -0.00092 0.01209 -0.04236 0.08222 D12 D13 D12 0.08953 D13 -0.01461 0.10024 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 112.95609 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68215 0.00245 0.00267 0.00053 0.00320 4.68534 B2 2.07057 -0.01166 -0.03942 -0.00145 -0.04087 2.02970 B3 2.05420 -0.00165 -0.00640 -0.00022 -0.00662 2.04758 B4 2.04618 0.00040 0.00186 0.00009 0.00195 2.04813 B5 2.01627 0.00269 0.00758 0.00030 0.00788 2.02415 B6 2.48594 -0.00080 0.00305 0.00007 0.00312 2.48906 B7 2.06257 -0.00842 -0.02845 -0.00103 -0.02948 2.03309 B8 4.12457 0.00130 0.00537 -0.00032 0.00506 4.12962 B9 2.98643 0.00055 0.00029 -0.00064 -0.00035 2.98609 B10 2.05882 -0.00298 -0.01086 -0.00038 -0.01124 2.04758 B11 2.84176 0.00086 0.00065 0.00017 0.00082 2.84259 B12 2.06538 -0.00913 -0.03116 -0.00113 -0.03229 2.03309 B13 2.48657 0.00049 0.00244 0.00005 0.00249 2.48906 B14 2.05644 -0.00793 -0.02579 -0.00094 -0.02673 2.02971 B15 2.01648 0.00258 0.00739 0.00029 0.00768 2.02416 A1 2.65599 0.00001 0.00052 0.00000 0.00053 2.65652 A2 1.56266 -0.00038 0.00102 -0.00033 0.00070 1.56335 A3 2.36475 -0.00059 0.00012 -0.00070 -0.00059 2.36416 A4 1.59978 -0.00002 -0.00160 -0.00006 -0.00167 1.59812 A5 0.53496 -0.00236 -0.00004 -0.00013 -0.00017 0.53478 A6 2.09337 -0.00015 -0.00091 -0.00003 -0.00095 2.09242 A7 2.39517 0.00245 0.00074 0.00044 0.00118 2.39635 A8 1.90801 0.00810 -0.00054 0.00032 -0.00022 1.90778 A9 1.89299 -0.00007 0.00026 0.00012 0.00038 1.89338 A10 1.90778 0.00878 -0.00034 0.00033 -0.00001 1.90777 A11 2.03567 0.00011 0.00124 -0.00003 0.00121 2.03688 A12 2.14491 0.00262 -0.00098 0.00023 -0.00076 2.14415 A13 2.13061 -0.00016 0.00018 -0.00005 0.00013 2.13074 A14 2.12933 -0.00010 -0.00100 -0.00005 -0.00105 2.12828 D1 2.77250 -0.00132 0.00014 -0.00146 -0.00132 2.77119 D2 0.75204 0.00027 -0.00147 -0.00064 -0.00212 0.74993 D3 -0.49959 -0.00011 -0.00012 -0.00040 -0.00052 -0.50011 D4 2.51792 0.00164 -0.00139 0.00103 -0.00036 2.51756 D5 2.98726 0.00074 -0.00118 0.00144 0.00025 2.98751 D6 1.39586 0.00225 -0.00216 0.00193 -0.00023 1.39563 D7 1.41053 0.00463 -0.00140 0.00147 0.00006 1.41059 D8 1.11424 -0.00081 0.00100 -0.00068 0.00033 1.11456 D9 -0.99509 -0.00382 -0.00046 -0.00082 -0.00128 -0.99637 D10 -1.58164 0.00040 0.00008 0.00008 0.00016 -1.58148 D11 1.41027 0.00558 -0.00114 0.00147 0.00034 1.41061 D12 -3.00252 -0.00154 0.00075 -0.00135 -0.00060 -3.00312 D13 0.14650 -0.00105 0.00132 -0.00170 -0.00038 0.14612 Item Value Threshold Pt 41 Converged? Maximum Force 0.011665 0.000450 NO RMS Force 0.003878 0.000300 NO Maximum Displacement 0.040868 0.001800 NO RMS Displacement 0.010536 0.001200 NO Predicted change in energy=-8.253216D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.479376( 1) 3 3 H 2 1.074072( 2) 1 152.207( 16) 4 4 H 1 1.083531( 3) 2 89.573( 17) 3 158.777( 30) 0 5 5 H 1 1.083825( 4) 2 135.456( 18) 3 42.968( 31) 0 6 6 H 2 1.071136( 5) 1 91.565( 19) 4 -28.654( 32) 0 7 7 C 2 1.317156( 6) 1 30.641( 20) 4 144.245( 33) 0 8 8 H 7 1.075866( 7) 2 119.887( 21) 1 171.172( 34) 0 9 9 H 1 2.185303( 8) 7 137.300( 22) 2 79.964( 35) 0 10 10 C 1 1.580168( 9) 7 109.308( 23) 2 80.821( 36) 0 11 11 H 10 1.083534( 10) 1 108.482( 24) 7 63.860( 37) 0 12 12 C 10 1.504232( 11) 1 109.307( 25) 7 -57.088( 38) 0 13 13 H 12 1.075864( 12) 10 116.705( 26) 1 -90.612( 39) 0 14 14 C 12 1.317153( 13) 10 122.851( 27) 1 80.822( 40) 0 15 15 H 14 1.074076( 14) 12 122.083( 28) 10 -172.066( 41) 0 16 16 H 14 1.071137( 15) 12 121.941( 29) 10 8.372( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.479376 3 1 0 0.500809 0.000000 3.429545 4 1 0 -1.010019 -0.392220 0.008067 5 1 0 0.556307 -0.518176 -0.772459 6 1 0 -1.061743 0.138489 2.508638 7 6 0 0.649820 -0.168443 1.346123 8 1 0 1.717893 -0.297417 1.354650 9 1 0 -0.551357 1.650443 -1.321965 10 6 0 -0.062381 1.537020 -0.361398 11 1 0 0.950896 1.909660 -0.453359 12 6 0 -0.806483 2.272292 0.719528 13 1 0 -1.869918 2.373351 0.591554 14 6 0 -0.244713 2.633644 1.854752 15 1 0 -0.813884 3.045344 2.667270 16 1 0 0.809474 2.540624 2.020196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.479376 0.000000 3 H 3.465918 1.074072 0.000000 4 H 1.083531 2.698396 3.760712 0.000000 5 H 1.083825 3.339523 4.234197 1.754554 0.000000 6 H 2.727589 1.071136 1.819016 2.556791 3.716838 7 C 1.504223 1.317156 2.095525 2.143720 2.149290 8 H 2.207870 2.074759 2.423828 3.043646 2.433641 9 H 2.185303 4.180688 5.138858 2.480287 2.496354 10 C 1.580168 3.230529 4.129269 2.180938 2.185309 11 H 2.180949 3.626560 4.350439 3.058881 2.480305 12 C 2.516237 2.985095 3.770479 2.765362 3.445277 13 H 3.078851 3.562760 4.394011 2.954364 4.013480 14 C 3.230490 2.717741 3.157825 3.626540 4.180650 15 H 4.129268 3.157821 3.403469 4.350480 5.138855 16 H 3.345327 2.705710 2.921696 3.995096 4.149611 6 7 8 9 10 6 H 0.000000 7 C 2.091672 0.000000 8 H 3.041065 1.075866 0.000000 9 H 4.149701 3.445267 4.013468 0.000000 10 C 3.345403 2.516240 3.078856 1.083814 0.000000 11 H 3.995145 2.765374 2.954382 1.754547 1.083534 12 C 2.796281 2.910434 3.657767 2.149298 1.504232 13 H 3.053353 3.657754 4.537368 2.433671 2.207885 14 C 2.705717 2.985060 3.562730 3.339498 2.479344 15 H 2.921713 3.770449 4.393964 4.234226 3.465924 16 H 3.083875 2.796231 3.053302 3.716763 2.727515 11 12 13 14 15 11 H 0.000000 12 C 2.143722 0.000000 13 H 3.043656 1.075864 0.000000 14 C 2.698334 1.317153 2.074780 0.000000 15 H 3.760658 2.095558 2.423918 1.074076 0.000000 16 H 2.556675 2.091663 3.041075 1.071137 1.818994 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2075 C2-C1-H4= 89.5734 C2-C1-H5=135.4563 H4-C1-H5=108.1014 C1-C2-H6= 91.5654 H3-C2-H6=115.9773 C1-C2-C7= 30.6409 H3-C2-C7=122.0792 H6-C2-C7=121.9421 C2-C7-H8=119.8869 C2-C1-H9=127.2241 H4-C1-H9= 92.4476 H5-C1-H9= 93.4076 C2-C1-C10=103.221 H4-C1-C10=108.4817 H5-C1-C10=108.8023 H9-C1-C10= 28.0012 C1-C10-H11=108.4824 C1-C10-C12=109.3074 H11-C10-C12=110.8229 C10-C12-H13=116.7049 C10-C12-C14=122.851 H13-C12-C14=119.8893 C12-C14-H15=122.0825 C12-C14-H16=121.9414 H15-C14-H16=115.9747 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761054 1.219238 0.211966 2 6 0 -1.325917 -1.193412 0.297737 3 1 0 -1.695594 -2.099078 -0.145816 4 1 0 -0.816480 1.262364 1.293218 5 1 0 -1.234251 2.109726 -0.185262 6 1 0 -0.879763 -1.293503 1.266376 7 6 0 -1.422231 -0.027804 -0.308053 8 1 0 -1.870136 0.033593 -1.284321 9 1 0 1.234457 2.109613 0.185224 10 6 0 0.761184 1.219164 -0.211972 11 1 0 0.816628 1.262248 -1.293229 12 6 0 1.422238 -0.027939 0.308083 13 1 0 1.870131 0.033419 1.284356 14 6 0 1.325785 -1.193514 -0.297741 15 1 0 1.695365 -2.099267 0.145723 16 1 0 0.879615 -1.293510 -1.266384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6017440 3.6363124 2.3204563 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0664583362 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.675606169 A.U. after 13 cycles Convg = 0.1979D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.36D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001032662 0.001432495 0.001105486 2 6 0.003046901 -0.013761909 0.002598840 3 1 0.000372293 -0.002088259 0.000139502 4 1 -0.000119442 0.000197055 0.000234754 5 1 -0.000264531 0.000012785 0.000028700 6 1 0.000280477 -0.000825877 0.000433839 7 6 0.001016980 -0.002896695 0.000108260 8 1 0.000054240 -0.000468319 -0.000223165 9 1 0.000257339 0.000006361 0.000044538 10 6 0.000924910 -0.000777066 0.001706293 11 1 0.000096438 -0.000072521 0.000306117 12 6 -0.000965244 0.002624081 -0.001264065 13 1 -0.000030131 0.000322021 -0.000409371 14 6 -0.002990510 0.013444246 -0.003979099 15 1 -0.000349874 0.001924194 -0.000830648 16 1 -0.000297185 0.000927408 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.013761909 RMS 0.003063040 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.010100( 1) 3 H 2 0.000297( 2) 1 -0.000536( 16) 4 H 1 0.000042( 3) 2 -0.000480( 17) 3 -0.002222( 30) 0 5 H 1 -0.000162( 4) 2 0.000254( 18) 3 0.000246( 31) 0 6 H 2 -0.000373( 5) 1 0.000899( 19) 4 0.001584( 32) 0 7 C 2 -0.012199( 6) 1 -0.017878( 20) 4 0.001103( 33) 0 8 H 7 0.000108( 7) 2 0.000527( 21) 1 0.000775( 34) 0 9 H 1 -0.000087( 8) 7 -0.000526( 22) 2 0.000591( 35) 0 10 C 1 0.019055( 9) 7 0.082591( 23) 2 0.030736( 36) 0 11 H 10 0.000039( 10) 1 -0.000339( 24) 7 -0.000547( 37) 0 12 C 10 0.007039( 11) 1 0.081966( 25) 7 -0.019062( 38) 0 13 H 12 0.000109( 12) 10 -0.000389( 26) 1 -0.000859( 39) 0 14 C 12 -0.001226( 13) 10 0.023029( 27) 1 0.032994( 40) 0 15 H 14 0.000295( 14) 12 -0.001183( 28) 10 -0.003477( 41) 0 16 H 14 -0.000373( 15) 12 0.000775( 29) 10 0.001398( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.082591351 RMS 0.020401205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 41 Step number 4 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28547 B2 0.00100 0.39518 B3 0.00150 -0.00009 0.37193 B4 0.00689 0.00027 0.00406 0.37164 B5 -0.00187 0.00328 0.00066 -0.00015 0.40289 B6 -0.18108 0.00366 0.00427 -0.00718 0.00880 B7 0.00011 0.00126 -0.00028 0.00118 -0.00014 B8 0.00081 0.00010 0.00042 0.00059 0.00010 B9 0.02958 0.00051 0.00570 0.00494 -0.00316 B10 -0.00003 0.00004 -0.00092 0.00082 -0.00003 B11 -0.00560 0.00007 0.00015 -0.00066 0.00073 B12 -0.00008 -0.00005 0.00040 0.00008 0.00006 B13 0.00359 -0.00019 0.00037 -0.00009 0.00161 B14 0.00012 0.00013 0.00004 0.00003 0.00022 B15 0.00076 0.00022 -0.00003 -0.00002 -0.00010 A1 0.00896 0.00074 0.00096 0.00109 -0.02132 A2 0.00978 -0.00092 -0.00361 -0.01627 0.00222 A3 0.07984 0.00216 -0.00702 0.00071 -0.00016 A4 0.00023 -0.02267 0.00137 -0.00060 -0.00085 A5 0.42672 -0.03499 0.02884 -0.00793 0.03614 A6 -0.00662 -0.00182 -0.00398 0.00118 0.00529 A7 -0.00689 -0.00027 0.00308 0.00276 -0.00053 A8 0.07203 0.00155 -0.01161 -0.01216 -0.00765 A9 -0.00211 0.00014 0.00395 -0.00066 -0.00024 A10 0.02978 0.00196 -0.00317 0.00561 -0.01190 A11 0.00023 0.00014 0.00108 -0.00012 0.00005 A12 -0.00092 0.00059 -0.00007 0.00033 0.00088 A13 0.00015 -0.00007 0.00006 0.00002 -0.00011 A14 0.00031 -0.00024 -0.00023 0.00004 -0.00011 D1 -0.00312 0.00042 0.01367 0.00398 -0.00222 D2 0.00393 -0.00011 -0.01444 -0.00415 0.00040 D3 0.01034 0.00168 -0.00219 -0.00052 -0.00770 D4 -0.00569 -0.00221 -0.00741 0.01093 0.01087 D5 -0.00299 -0.00041 -0.00014 0.00054 0.00078 D6 -0.00013 -0.00006 -0.00065 -0.00005 -0.00015 D7 0.04685 0.00188 0.01325 -0.01414 -0.01528 D8 -0.00147 -0.00003 0.00064 0.00015 -0.00010 D9 -0.00027 0.00070 -0.00158 0.00063 -0.00482 D10 0.00050 0.00014 -0.00056 0.00025 -0.00052 D11 0.00080 0.00078 -0.00101 -0.00036 -0.00311 D12 -0.00043 -0.00016 0.00001 0.00037 -0.00060 D13 0.00065 0.00031 0.00010 0.00018 0.00023 B6 B7 B8 B9 B10 B6 0.85388 B7 0.01251 0.38865 B8 -0.00005 0.00037 0.22482 B9 -0.03053 0.00031 -0.10906 0.34073 B10 0.00059 0.00040 -0.00040 0.00906 0.37192 B11 0.00778 -0.00020 -0.00552 0.04058 0.00499 B12 -0.00012 -0.00005 0.00089 0.00034 -0.00028 B13 -0.00268 -0.00004 -0.00040 -0.00534 0.00140 B14 -0.00034 -0.00005 -0.00034 0.00128 -0.00009 B15 0.00101 0.00006 0.00006 -0.00321 0.00066 A1 0.02875 -0.00216 0.00008 -0.00044 0.00006 A2 0.02716 0.00451 0.00043 -0.00988 -0.00029 A3 -0.09272 -0.00110 0.00194 -0.02998 0.00005 A4 0.04052 0.00534 0.00012 0.00494 -0.00022 A5 -0.14366 0.05026 0.00012 0.01861 0.00164 A6 0.01381 0.00453 -0.00039 0.00014 -0.00098 A7 0.00144 -0.00112 0.63574 -0.19824 0.02504 A8 -0.06923 0.00251 -0.61826 0.33143 -0.03033 A9 0.00043 0.00091 0.00358 0.03106 -0.00308 A10 -0.03173 -0.00017 0.00664 0.17950 -0.00887 A11 0.00009 0.00001 0.00054 -0.00114 0.00391 A12 0.00174 0.00060 -0.00264 0.04185 -0.00472 A13 -0.00039 0.00024 -0.00002 0.00095 0.00070 A14 -0.00087 0.00029 0.00003 0.00384 0.00153 D1 0.00298 0.00036 0.00225 -0.02170 0.00049 D2 -0.00059 -0.00065 -0.00164 0.02260 -0.00048 D3 -0.01151 -0.00089 0.00100 0.00945 0.00014 D4 0.02291 0.00176 0.00013 -0.03389 -0.00462 D5 0.00158 0.00273 -0.00042 -0.00021 0.00068 D6 -0.00002 0.00042 -0.02214 0.01372 -0.02690 D7 -0.04806 -0.00077 0.02165 0.04668 0.02946 D8 0.00075 0.00003 0.00745 -0.02208 -0.00425 D9 0.01049 0.00016 -0.01261 -0.00592 -0.01455 D10 -0.00084 0.00008 -0.00008 0.00032 0.00065 D11 0.00002 0.00055 -0.00043 0.05575 -0.00064 D12 0.00118 0.00006 0.00052 0.00190 -0.00151 D13 -0.00118 0.00037 0.00022 0.00873 -0.00177 B11 B12 B13 B14 B15 B11 0.31717 B12 0.00464 0.38865 B13 0.01754 0.00741 0.72996 B14 -0.00046 0.00126 0.00607 0.39517 B15 -0.00003 -0.00014 0.00531 0.00328 0.40288 A1 0.00010 0.00023 -0.00029 -0.00004 0.00000 A2 -0.00017 -0.00018 -0.00103 -0.00007 -0.00005 A3 -0.00258 -0.00043 -0.00161 -0.00019 -0.00031 A4 0.00047 0.00033 -0.00082 -0.00021 -0.00008 A5 -0.00907 -0.00123 0.00587 -0.00059 0.00041 A6 0.00017 -0.00003 -0.00073 -0.00016 0.00004 A7 0.05325 0.00313 0.00656 0.00321 -0.00118 A8 -0.03252 -0.00420 -0.00698 -0.00144 -0.01083 A9 -0.02704 -0.00227 0.00324 0.00032 -0.00146 A10 0.00966 -0.00046 -0.01178 0.00045 -0.00925 A11 0.03543 -0.00403 -0.04247 0.00173 -0.00510 A12 0.06233 -0.02505 0.00525 0.00815 -0.01515 A13 0.00543 -0.00222 0.04015 0.00083 -0.02166 A14 -0.00123 0.00539 0.04165 -0.02273 -0.00028 D1 -0.00182 -0.00056 -0.00070 -0.00019 -0.00044 D2 0.00171 0.00061 0.00102 0.00010 0.00011 D3 0.00110 0.00041 -0.00118 0.00038 0.00027 D4 0.00476 -0.00075 0.00122 -0.00032 0.00042 D5 -0.00047 -0.00008 0.00052 -0.00012 0.00051 D6 0.04792 -0.00202 0.01004 0.00193 0.00041 D7 -0.05508 0.00253 -0.00894 -0.00109 -0.00449 D8 0.03473 0.00387 -0.00159 -0.00083 0.00182 D9 -0.00135 -0.00531 0.01755 0.00291 -0.00637 D10 0.00627 -0.00337 -0.00321 0.00065 -0.00148 D11 0.02101 0.00234 0.01213 0.00073 -0.01313 D12 0.00102 -0.00024 0.00007 0.00047 -0.00054 D13 0.00738 -0.00042 0.00088 0.00000 -0.00657 A1 A2 A3 A4 A5 A1 0.26930 A2 0.00080 0.27371 A3 0.00589 0.03443 0.27925 A4 0.11810 0.00117 -0.00090 0.27656 A5 -0.17295 0.19534 -0.07524 0.14685 2.49723 A6 -0.00351 -0.02001 0.00656 0.01814 -0.27318 A7 -0.00060 -0.00015 -0.00772 -0.00019 -0.01205 A8 0.00076 0.02730 0.07539 0.01404 0.02299 A9 0.00019 -0.00770 0.00635 -0.00044 -0.01148 A10 0.00028 0.00751 -0.02311 0.01674 -0.07068 A11 0.00012 -0.00091 0.00016 0.00030 -0.00300 A12 0.00104 -0.00098 -0.00250 0.00003 -0.00989 A13 0.00044 -0.00004 -0.00061 -0.00008 -0.00159 A14 -0.00021 -0.00003 -0.00009 -0.00054 0.00056 D1 0.00427 -0.07855 -0.00367 0.00655 -0.01829 D2 0.00132 0.07710 0.00128 0.00081 0.00442 D3 -0.00466 -0.00215 -0.00271 -0.00613 -0.00202 D4 0.00035 0.09238 -0.02740 -0.00114 0.11591 D5 -0.00538 -0.00065 0.00080 0.00101 0.01085 D6 -0.00010 -0.00214 0.00202 -0.00013 0.00379 D7 -0.00198 -0.02070 0.09278 0.01648 -0.08009 D8 -0.00003 0.00268 -0.00005 -0.00018 -0.00048 D9 -0.00285 0.00437 -0.00471 0.00201 0.00309 D10 -0.00043 0.00008 -0.00091 -0.00027 -0.00045 D11 -0.00063 0.00012 -0.00074 0.00359 -0.01738 D12 -0.00002 0.00025 -0.00180 0.00082 0.00122 D13 -0.00010 -0.00054 -0.00161 -0.00025 0.00338 A6 A7 A8 A9 A10 A6 0.29771 A7 0.00214 3.58021 A8 -0.00232 -3.62196 4.48747 A9 -0.00133 -0.07263 0.05310 0.27057 A10 -0.00028 -0.09961 0.52738 0.04792 0.81181 A11 0.00018 -0.00915 0.00758 -0.01299 -0.00931 A12 -0.00139 0.04762 0.04496 0.00795 0.06216 A13 0.00000 0.00653 -0.00661 0.00030 0.00001 A14 -0.00027 -0.00348 0.01704 0.00015 0.01077 D1 0.00022 -0.00817 0.06524 0.00395 -0.01490 D2 0.00039 0.00670 -0.05662 -0.00417 0.01500 D3 0.00092 -0.00314 0.04825 0.00076 0.04457 D4 -0.01029 0.00010 -0.01273 -0.03326 -0.02092 D5 -0.00701 0.00037 -0.00986 0.00071 -0.00352 D6 -0.00184 -0.03821 0.04521 0.09068 -0.10680 D7 -0.00069 0.03755 0.15940 -0.06228 0.26462 D8 0.00056 -0.13585 0.14472 -0.01200 -0.06866 D9 0.00052 0.15779 -0.24640 0.07377 -0.08964 D10 0.00002 -0.00395 0.00724 -0.00495 0.00755 D11 -0.00028 -0.00920 0.19431 -0.00111 0.18757 D12 0.00031 -0.00528 0.00424 0.00249 0.01728 D13 0.00011 -0.00396 0.04111 0.00313 0.04229 A11 A12 A13 A14 D1 A11 0.29660 A12 0.15290 0.40546 A13 0.00327 0.02563 0.27202 A14 -0.01827 -0.01320 0.11939 0.27673 D1 -0.00147 -0.00058 -0.00025 0.00047 0.15366 D2 0.00129 0.00031 0.00034 -0.00002 -0.12541 D3 -0.00003 -0.00106 -0.00015 -0.00020 -0.01001 D4 0.00025 0.00177 0.00028 0.00025 -0.07616 D5 0.00011 -0.00099 0.00040 0.00025 0.01724 D6 -0.00668 0.03494 0.00644 0.00047 -0.00036 D7 0.00571 -0.02167 -0.00781 0.00108 0.07854 D8 0.01620 -0.00065 0.00038 0.00133 0.00148 D9 -0.02351 0.02956 0.00150 -0.00024 0.00072 D10 0.01396 0.01502 0.00022 0.00034 -0.00021 D11 -0.00848 0.05805 -0.00208 0.01280 0.00187 D12 0.00367 0.00016 -0.00397 -0.00059 -0.00078 D13 0.00497 0.01610 0.00087 0.00424 -0.00111 D2 D3 D4 D5 D6 D2 0.12500 D3 0.00003 0.14041 D4 0.05682 -0.13365 0.41018 D5 -0.00019 0.04874 -0.06904 0.09541 D6 0.00027 -0.00020 0.00063 0.00076 0.50386 D7 -0.07786 0.04837 -0.27605 -0.00294 -0.50759 D8 -0.00140 -0.00044 -0.00105 -0.00002 0.15822 D9 -0.00055 0.01514 -0.01811 -0.00105 0.18042 D10 0.00026 -0.00072 0.00148 -0.00067 -0.00136 D11 -0.00143 0.01816 -0.01860 -0.00213 0.00245 D12 0.00118 -0.00026 0.00142 -0.00019 -0.00611 D13 0.00101 -0.00054 0.00115 0.00060 -0.00214 D7 D8 D9 D10 D11 D7 0.90038 D8 -0.15598 0.24097 D9 -0.15644 -0.12505 0.28629 D10 0.00325 0.00202 -0.00168 0.10256 D11 0.08447 0.00523 0.01805 -0.09645 0.23591 D12 0.00496 -0.00206 -0.00130 -0.03212 0.03234 D13 0.01578 -0.00097 0.01216 -0.04238 0.08273 D12 D13 D12 0.08977 D13 -0.01478 0.10074 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 102.96804 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68534 0.00000 -0.00064 0.00107 0.00043 4.68577 B2 2.02970 0.00009 0.00267 -0.00284 -0.00017 2.02953 B3 2.04758 0.00001 0.00042 -0.00047 -0.00005 2.04753 B4 2.04813 0.00000 -0.00015 0.00019 0.00004 2.04817 B5 2.02415 0.00000 -0.00055 0.00067 0.00012 2.02428 B6 2.48906 -0.00002 -0.00016 0.00013 -0.00002 2.48904 B7 2.03309 0.00006 0.00191 -0.00207 -0.00016 2.03293 B8 4.12962 -0.00001 0.00019 -0.00062 -0.00043 4.12919 B9 2.98609 -0.00003 0.00069 -0.00132 -0.00063 2.98545 B10 2.04758 0.00002 0.00072 -0.00080 -0.00008 2.04750 B11 2.84259 -0.00001 -0.00020 0.00034 0.00014 2.84273 B12 2.03309 0.00007 0.00209 -0.00226 -0.00016 2.03293 B13 2.48906 -0.00002 -0.00012 0.00009 -0.00003 2.48903 B14 2.02971 0.00005 0.00174 -0.00191 -0.00017 2.02954 B15 2.02416 0.00000 -0.00053 0.00065 0.00012 2.02428 A1 2.65652 0.00001 -0.00003 0.00003 0.00000 2.65652 A2 1.56335 0.00000 0.00031 -0.00064 -0.00034 1.56302 A3 2.36416 0.00000 0.00074 -0.00141 -0.00067 2.36349 A4 1.59812 0.00000 0.00011 -0.00012 0.00000 1.59811 A5 0.53478 -0.00001 0.00014 -0.00026 -0.00012 0.53466 A6 2.09242 0.00000 0.00007 -0.00008 -0.00001 2.09241 A7 2.39635 0.00000 -0.00048 0.00089 0.00040 2.39675 A8 1.90778 0.00001 -0.00032 0.00063 0.00031 1.90810 A9 1.89338 0.00000 -0.00014 0.00026 0.00012 1.89349 A10 1.90777 0.00001 -0.00033 0.00065 0.00032 1.90809 A11 2.03688 -0.00001 0.00000 -0.00006 -0.00006 2.03682 A12 2.14415 0.00002 -0.00022 0.00047 0.00025 2.14441 A13 2.13074 0.00000 0.00004 -0.00009 -0.00004 2.13070 A14 2.12828 -0.00001 0.00009 -0.00011 -0.00003 2.12825 D1 2.77119 -0.00001 0.00154 -0.00290 -0.00136 2.76983 D2 0.74993 0.00000 0.00073 -0.00126 -0.00053 0.74939 D3 -0.50011 -0.00001 0.00045 -0.00085 -0.00040 -0.50051 D4 2.51756 0.00001 -0.00103 0.00204 0.00101 2.51856 D5 2.98751 0.00001 -0.00148 0.00287 0.00139 2.98891 D6 1.39563 -0.00001 -0.00192 0.00379 0.00186 1.39749 D7 1.41059 0.00000 -0.00148 0.00290 0.00142 1.41201 D8 1.11456 0.00001 0.00065 -0.00130 -0.00065 1.11392 D9 -0.99637 0.00005 0.00083 -0.00157 -0.00074 -0.99711 D10 -1.58148 -0.00001 -0.00006 0.00013 0.00007 -1.58141 D11 1.41061 -0.00001 -0.00150 0.00292 0.00142 1.41203 D12 -3.00312 -0.00001 0.00139 -0.00267 -0.00128 -3.00440 D13 0.14612 -0.00001 0.00176 -0.00343 -0.00166 0.14446 Item Value Threshold Pt 41 Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001863 0.001800 NO RMS Displacement 0.000691 0.001200 YES Predicted change in energy=-8.160435D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.479603( 1) 3 3 H 2 1.073984( 2) 1 152.208( 16) 4 4 H 1 1.083505( 3) 2 89.554( 17) 3 158.700( 30) 0 5 5 H 1 1.083846( 4) 2 135.418( 18) 3 42.937( 31) 0 6 6 H 2 1.071201( 5) 1 91.565( 19) 4 -28.677( 32) 0 7 7 C 2 1.317143( 6) 1 30.634( 20) 4 144.303( 33) 0 8 8 H 7 1.075781( 7) 2 119.886( 21) 1 171.252( 34) 0 9 9 H 1 2.185074( 8) 7 137.324( 22) 2 80.070( 35) 0 10 10 C 1 1.579835( 9) 7 109.326( 23) 2 80.902( 36) 0 11 11 H 10 1.083490( 10) 1 108.489( 24) 7 63.823( 37) 0 12 12 C 10 1.504308( 11) 1 109.326( 25) 7 -57.130( 38) 0 13 13 H 12 1.075778( 12) 10 116.701( 26) 1 -90.608( 39) 0 14 14 C 12 1.317139( 13) 10 122.865( 27) 1 80.903( 40) 0 15 15 H 14 1.073987( 14) 12 122.080( 28) 10 -172.139( 41) 0 16 16 H 14 1.071201( 15) 12 121.940( 29) 10 8.277( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.479603 3 1 0 0.500766 0.000000 3.429695 4 1 0 -1.009459 -0.393579 0.008431 5 1 0 0.556973 -0.518241 -0.771964 6 1 0 -1.061939 0.137479 2.508862 7 6 0 0.650076 -0.166870 1.346280 8 1 0 1.718214 -0.294594 1.354790 9 1 0 -0.552874 1.648202 -1.323749 10 6 0 -0.064282 1.536282 -0.362744 11 1 0 0.948445 1.910339 -0.454478 12 6 0 -0.810113 2.271927 0.716842 13 1 0 -1.873501 2.371411 0.587971 14 6 0 -0.249484 2.636809 1.851483 15 1 0 -0.819650 3.049769 2.662545 16 1 0 0.804741 2.545203 2.017894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.479603 0.000000 3 H 3.466060 1.073984 0.000000 4 H 1.083505 2.698260 3.760417 0.000000 5 H 1.083846 3.339383 4.233872 1.754499 0.000000 6 H 2.727820 1.071201 1.819033 2.556743 3.716808 7 C 1.504299 1.317143 2.095413 2.143664 2.149206 8 H 2.207827 2.074669 2.423674 3.043465 2.433429 9 H 2.185074 4.181833 5.140229 2.480331 2.495938 10 C 1.579835 3.231599 4.130621 2.180710 2.185060 11 H 2.180710 3.627365 4.351622 3.058711 2.480333 12 C 2.516307 2.987518 3.773543 2.765233 3.445361 13 H 3.078849 3.565371 4.397287 2.954253 4.013318 14 C 3.231562 2.722047 3.163288 3.627349 4.181768 15 H 4.130625 3.163287 3.410734 4.351666 5.140198 16 H 3.346275 2.709029 2.926370 3.995711 4.150829 6 7 8 9 10 6 H 0.000000 7 C 2.091703 0.000000 8 H 3.041023 1.075781 0.000000 9 H 4.150944 3.445378 4.013336 0.000000 10 C 3.346354 2.516306 3.078851 1.083872 0.000000 11 H 3.995755 2.765240 2.954272 1.754510 1.083490 12 C 2.798325 2.911370 3.658750 2.149236 1.504308 13 H 3.055963 3.658736 4.538283 2.433467 2.207844 14 C 2.709037 2.987483 3.565342 3.339384 2.479568 15 H 2.926390 3.773515 4.397243 4.233922 3.466063 16 H 3.085884 2.798272 3.055910 3.716760 2.727738 11 12 13 14 15 11 H 0.000000 12 C 2.143656 0.000000 13 H 3.043463 1.075778 0.000000 14 C 2.698193 1.317139 2.074688 0.000000 15 H 3.760358 2.095445 2.423763 1.073987 0.000000 16 H 2.556624 2.091690 3.041030 1.071201 1.819012 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2076 C2-C1-H4= 89.5542 C2-C1-H5=135.4179 H4-C1-H5=108.0968 C1-C2-H6= 91.5652 H3-C2-H6=115.9812 C1-C2-C7= 30.6339 H3-C2-C7=122.0768 H6-C2-C7=121.9409 C2-C7-H8=119.8862 C2-C1-H9=127.2874 H4-C1-H9= 92.4633 H5-C1-H9= 93.3942 C2-C1-C10=103.274 H4-C1-C10=108.4883 H5-C1-C10=108.8046 H9-C1-C10= 28.0057 C1-C10-H11=108.4891 C1-C10-C12=109.3256 H11-C10-C12=110.8148 C10-C12-H13=116.7013 C10-C12-C14=122.8654 H13-C12-C14=119.8887 C12-C14-H15=122.0801 C12-C14-H16=121.94 H15-C14-H16=115.9788 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760898 1.219010 0.211894 2 6 0 -1.328151 -1.193314 0.297630 3 1 0 -1.699252 -2.098397 -0.145710 4 1 0 -0.816476 1.261841 1.293125 5 1 0 -1.234055 2.109656 -0.185085 6 1 0 -0.881792 -1.293926 1.266192 7 6 0 -1.422631 -0.027705 -0.308419 8 1 0 -1.870522 0.034175 -1.284569 9 1 0 1.234283 2.109562 0.185064 10 6 0 0.761032 1.218929 -0.211907 11 1 0 0.816630 1.261721 -1.293123 12 6 0 1.422637 -0.027847 0.308448 13 1 0 1.870516 0.033993 1.284604 14 6 0 1.328012 -1.193423 -0.297632 15 1 0 1.699018 -2.098593 0.145616 16 1 0 0.881637 -1.293934 -1.266198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6026998 3.6310685 2.3186241 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0259110616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.675771198 A.U. after 8 cycles Convg = 0.5861D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.30D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001010079 0.001398915 0.001112058 2 6 0.002999161 -0.013611751 0.002511956 3 1 0.000403599 -0.002063166 0.000193810 4 1 -0.000140870 0.000188736 0.000235391 5 1 -0.000268587 0.000014228 0.000032621 6 1 0.000314730 -0.000828442 0.000428535 7 6 0.000939623 -0.002895394 0.000122943 8 1 0.000119472 -0.000471348 -0.000222329 9 1 0.000273626 0.000004783 0.000071836 10 6 0.000875780 -0.000743540 0.001676325 11 1 0.000129041 -0.000059222 0.000303227 12 6 -0.000888594 0.002627153 -0.001251838 13 1 -0.000094936 0.000323226 -0.000415772 14 6 -0.002936204 0.013265417 -0.004012242 15 1 -0.000384939 0.001923620 -0.000776753 16 1 -0.000330823 0.000926784 -0.000009769 ------------------------------------------------------------------- Cartesian Forces: Max 0.013611751 RMS 0.003027493 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.010016( 1) 3 H 2 0.000360( 2) 1 -0.000541( 16) 4 H 1 0.000065( 3) 2 -0.000481( 17) 3 -0.002200( 30) 0 5 H 1 -0.000168( 4) 2 0.000254( 18) 3 0.000248( 31) 0 6 H 2 -0.000407( 5) 1 0.000890( 19) 4 0.001581( 32) 0 7 C 2 -0.012108( 6) 1 -0.017726( 20) 4 0.001084( 33) 0 8 H 7 0.000173( 7) 2 0.000525( 21) 1 0.000767( 34) 0 9 H 1 -0.000109( 8) 7 -0.000620( 22) 2 0.000598( 35) 0 10 C 1 0.018938( 9) 7 0.081933( 23) 2 0.030409( 36) 0 11 H 10 0.000074( 10) 1 -0.000337( 24) 7 -0.000547( 37) 0 12 C 10 0.006981( 11) 1 0.081214( 25) 7 -0.019011( 38) 0 13 H 12 0.000174( 12) 10 -0.000390( 26) 1 -0.000851( 39) 0 14 C 12 -0.001224( 13) 10 0.022825( 27) 1 0.032669( 40) 0 15 H 14 0.000357( 14) 12 -0.001173( 28) 10 -0.003435( 41) 0 16 H 14 -0.000406( 15) 12 0.000769( 29) 10 0.001394( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.081933398 RMS 0.020226403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 41 Step number 5 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28537 B2 0.00100 0.39539 B3 0.00150 -0.00009 0.37198 B4 0.00690 0.00027 0.00406 0.37159 B5 -0.00187 0.00327 0.00066 -0.00015 0.40273 B6 -0.18108 0.00366 0.00427 -0.00718 0.00881 B7 0.00011 0.00126 -0.00028 0.00118 -0.00014 B8 0.00081 0.00010 0.00042 0.00059 0.00010 B9 0.02944 0.00051 0.00571 0.00495 -0.00314 B10 -0.00002 0.00004 -0.00092 0.00082 -0.00003 B11 -0.00555 0.00007 0.00016 -0.00066 0.00072 B12 -0.00008 -0.00005 0.00040 0.00008 0.00006 B13 0.00354 -0.00019 0.00036 -0.00009 0.00160 B14 0.00012 0.00013 0.00004 0.00003 0.00021 B15 0.00075 0.00021 -0.00003 -0.00001 -0.00010 A1 0.00894 0.00075 0.00095 0.00109 -0.02132 A2 0.00976 -0.00092 -0.00362 -0.01626 0.00222 A3 0.07981 0.00216 -0.00700 0.00071 -0.00016 A4 0.00020 -0.02266 0.00137 -0.00060 -0.00083 A5 0.42661 -0.03499 0.02885 -0.00792 0.03615 A6 -0.00662 -0.00181 -0.00398 0.00118 0.00529 A7 -0.00690 -0.00027 0.00307 0.00277 -0.00053 A8 0.07183 0.00156 -0.01161 -0.01216 -0.00762 A9 -0.00209 0.00014 0.00395 -0.00066 -0.00024 A10 0.02954 0.00196 -0.00316 0.00563 -0.01185 A11 0.00023 0.00014 0.00108 -0.00012 0.00005 A12 -0.00089 0.00059 -0.00007 0.00034 0.00087 A13 0.00015 -0.00007 0.00006 0.00002 -0.00011 A14 0.00031 -0.00024 -0.00023 0.00004 -0.00011 D1 -0.00317 0.00041 0.01368 0.00398 -0.00221 D2 0.00400 -0.00010 -0.01445 -0.00415 0.00040 D3 0.01026 0.00167 -0.00219 -0.00052 -0.00763 D4 -0.00560 -0.00219 -0.00743 0.01095 0.01079 D5 -0.00300 -0.00040 -0.00014 0.00054 0.00078 D6 -0.00013 -0.00006 -0.00065 -0.00005 -0.00015 D7 0.04659 0.00188 0.01326 -0.01415 -0.01519 D8 -0.00147 -0.00003 0.00064 0.00015 -0.00010 D9 -0.00032 0.00070 -0.00158 0.00063 -0.00478 D10 0.00049 0.00014 -0.00056 0.00025 -0.00052 D11 0.00080 0.00078 -0.00101 -0.00035 -0.00310 D12 -0.00043 -0.00016 0.00001 0.00038 -0.00060 D13 0.00064 0.00031 0.00010 0.00018 0.00023 B6 B7 B8 B9 B10 B6 0.85402 B7 0.01250 0.38884 B8 -0.00006 0.00037 0.22480 B9 -0.03039 0.00031 -0.10905 0.34068 B10 0.00058 0.00040 -0.00040 0.00907 0.37202 B11 0.00770 -0.00020 -0.00552 0.04045 0.00499 B12 -0.00012 -0.00005 0.00089 0.00034 -0.00028 B13 -0.00261 -0.00003 -0.00040 -0.00533 0.00140 B14 -0.00034 -0.00005 -0.00034 0.00128 -0.00009 B15 0.00101 0.00006 0.00006 -0.00319 0.00066 A1 0.02878 -0.00216 0.00008 -0.00044 0.00006 A2 0.02722 0.00451 0.00044 -0.00992 -0.00029 A3 -0.09270 -0.00110 0.00194 -0.03003 0.00005 A4 0.04055 0.00534 0.00012 0.00490 -0.00022 A5 -0.14365 0.05027 0.00012 0.01869 0.00164 A6 0.01381 0.00453 -0.00039 0.00015 -0.00098 A7 0.00144 -0.00112 0.63537 -0.19802 0.02508 A8 -0.06901 0.00251 -0.61787 0.32979 -0.03035 A9 0.00040 0.00091 0.00358 0.03106 -0.00307 A10 -0.03153 -0.00017 0.00665 0.17810 -0.00887 A11 0.00009 0.00001 0.00054 -0.00114 0.00391 A12 0.00167 0.00060 -0.00263 0.04156 -0.00473 A13 -0.00038 0.00024 -0.00002 0.00095 0.00069 A14 -0.00086 0.00029 0.00003 0.00381 0.00152 D1 0.00303 0.00037 0.00225 -0.02171 0.00049 D2 -0.00067 -0.00065 -0.00164 0.02260 -0.00048 D3 -0.01138 -0.00088 0.00100 0.00932 0.00014 D4 0.02278 0.00174 0.00013 -0.03374 -0.00462 D5 0.00158 0.00271 -0.00042 -0.00020 0.00068 D6 -0.00003 0.00041 -0.02174 0.01360 -0.02686 D7 -0.04785 -0.00077 0.02126 0.04618 0.02943 D8 0.00075 0.00003 0.00745 -0.02208 -0.00425 D9 0.01054 0.00015 -0.01261 -0.00583 -0.01454 D10 -0.00083 0.00008 -0.00009 0.00032 0.00065 D11 0.00000 0.00055 -0.00044 0.05516 -0.00064 D12 0.00116 0.00006 0.00052 0.00189 -0.00150 D13 -0.00114 0.00037 0.00022 0.00862 -0.00177 B11 B12 B13 B14 B15 B11 0.31709 B12 0.00464 0.38885 B13 0.01749 0.00741 0.73005 B14 -0.00046 0.00126 0.00607 0.39538 B15 -0.00003 -0.00014 0.00532 0.00328 0.40273 A1 0.00011 0.00023 -0.00028 -0.00004 0.00000 A2 -0.00017 -0.00018 -0.00103 -0.00007 -0.00004 A3 -0.00259 -0.00043 -0.00161 -0.00019 -0.00031 A4 0.00047 0.00032 -0.00081 -0.00021 -0.00009 A5 -0.00903 -0.00123 0.00586 -0.00059 0.00040 A6 0.00018 -0.00003 -0.00073 -0.00016 0.00004 A7 0.05319 0.00313 0.00653 0.00321 -0.00118 A8 -0.03263 -0.00419 -0.00705 -0.00144 -0.01078 A9 -0.02705 -0.00227 0.00323 0.00033 -0.00146 A10 0.00956 -0.00045 -0.01181 0.00046 -0.00922 A11 0.03544 -0.00404 -0.04247 0.00173 -0.00511 A12 0.06226 -0.02505 0.00518 0.00815 -0.01514 A13 0.00542 -0.00222 0.04016 0.00084 -0.02166 A14 -0.00123 0.00539 0.04165 -0.02273 -0.00027 D1 -0.00183 -0.00056 -0.00071 -0.00019 -0.00044 D2 0.00172 0.00061 0.00102 0.00010 0.00011 D3 0.00109 0.00041 -0.00114 0.00038 0.00028 D4 0.00476 -0.00074 0.00120 -0.00032 0.00042 D5 -0.00047 -0.00008 0.00052 -0.00012 0.00050 D6 0.04793 -0.00202 0.01002 0.00193 0.00041 D7 -0.05507 0.00253 -0.00897 -0.00108 -0.00447 D8 0.03473 0.00387 -0.00159 -0.00083 0.00182 D9 -0.00138 -0.00531 0.01753 0.00291 -0.00632 D10 0.00626 -0.00334 -0.00318 0.00064 -0.00147 D11 0.02085 0.00232 0.01202 0.00074 -0.01305 D12 0.00104 -0.00023 0.00008 0.00046 -0.00054 D13 0.00733 -0.00041 0.00090 0.00001 -0.00651 A1 A2 A3 A4 A5 A1 0.26936 A2 0.00079 0.27375 A3 0.00588 0.03428 0.27934 A4 0.11810 0.00117 -0.00090 0.27657 A5 -0.17303 0.19555 -0.07522 0.14692 2.49749 A6 -0.00351 -0.02001 0.00656 0.01814 -0.27327 A7 -0.00060 -0.00016 -0.00772 -0.00019 -0.01207 A8 0.00075 0.02739 0.07548 0.01391 0.02358 A9 0.00019 -0.00773 0.00635 -0.00044 -0.01148 A10 0.00025 0.00749 -0.02314 0.01658 -0.07002 A11 0.00012 -0.00091 0.00016 0.00030 -0.00300 A12 0.00104 -0.00098 -0.00250 0.00003 -0.00980 A13 0.00044 -0.00004 -0.00061 -0.00008 -0.00158 A14 -0.00021 -0.00003 -0.00009 -0.00054 0.00057 D1 0.00424 -0.07857 -0.00367 0.00650 -0.01811 D2 0.00132 0.07713 0.00128 0.00081 0.00438 D3 -0.00466 -0.00215 -0.00272 -0.00609 -0.00192 D4 0.00037 0.09243 -0.02731 -0.00112 0.11561 D5 -0.00534 -0.00066 0.00079 0.00099 0.01061 D6 -0.00010 -0.00214 0.00202 -0.00013 0.00378 D7 -0.00200 -0.02084 0.09292 0.01631 -0.07959 D8 -0.00003 0.00269 -0.00005 -0.00018 -0.00048 D9 -0.00284 0.00436 -0.00472 0.00195 0.00316 D10 -0.00043 0.00007 -0.00092 -0.00028 -0.00043 D11 -0.00064 0.00012 -0.00073 0.00354 -0.01718 D12 -0.00002 0.00025 -0.00181 0.00081 0.00120 D13 -0.00010 -0.00054 -0.00162 -0.00025 0.00337 A6 A7 A8 A9 A10 A6 0.29775 A7 0.00214 3.57803 A8 -0.00230 -3.61975 4.48057 A9 -0.00133 -0.07275 0.05320 0.27065 A10 -0.00026 -0.09951 0.52299 0.04797 0.80722 A11 0.00018 -0.00915 0.00757 -0.01300 -0.00931 A12 -0.00137 0.04754 0.04425 0.00796 0.06158 A13 0.00000 0.00651 -0.00663 0.00030 -0.00002 A14 -0.00027 -0.00348 0.01696 0.00015 0.01071 D1 0.00021 -0.00818 0.06526 0.00395 -0.01491 D2 0.00040 0.00671 -0.05659 -0.00417 0.01501 D3 0.00092 -0.00314 0.04774 0.00075 0.04398 D4 -0.01026 0.00011 -0.01226 -0.03326 -0.02034 D5 -0.00690 0.00037 -0.00981 0.00071 -0.00347 D6 -0.00183 -0.03656 0.04333 0.09059 -0.10680 D7 -0.00069 0.03591 0.15906 -0.06219 0.26249 D8 0.00056 -0.13608 0.14485 -0.01202 -0.06870 D9 0.00051 0.15759 -0.24621 0.07379 -0.08956 D10 0.00002 -0.00393 0.00718 -0.00494 0.00750 D11 -0.00027 -0.00916 0.19221 -0.00108 0.18543 D12 0.00030 -0.00529 0.00428 0.00248 0.01737 D13 0.00011 -0.00396 0.04060 0.00312 0.04185 A11 A12 A13 A14 D1 A11 0.29664 A12 0.15295 0.40531 A13 0.00327 0.02560 0.27204 A14 -0.01827 -0.01321 0.11938 0.27674 D1 -0.00147 -0.00059 -0.00025 0.00046 0.15384 D2 0.00129 0.00032 0.00034 -0.00002 -0.12560 D3 -0.00003 -0.00107 -0.00015 -0.00020 -0.01000 D4 0.00025 0.00177 0.00029 0.00026 -0.07619 D5 0.00011 -0.00098 0.00040 0.00025 0.01724 D6 -0.00668 0.03491 0.00644 0.00046 -0.00036 D7 0.00571 -0.02180 -0.00781 0.00106 0.07856 D8 0.01620 -0.00065 0.00038 0.00133 0.00148 D9 -0.02350 0.02940 0.00150 -0.00027 0.00072 D10 0.01387 0.01490 0.00022 0.00034 -0.00021 D11 -0.00839 0.05746 -0.00210 0.01272 0.00187 D12 0.00364 0.00023 -0.00392 -0.00056 -0.00078 D13 0.00493 0.01594 0.00081 0.00418 -0.00111 D2 D3 D4 D5 D6 D2 0.12519 D3 0.00003 0.14018 D4 0.05686 -0.13342 0.40986 D5 -0.00019 0.04876 -0.06906 0.09543 D6 0.00028 -0.00021 0.00064 0.00076 0.50339 D7 -0.07787 0.04778 -0.27548 -0.00291 -0.50712 D8 -0.00140 -0.00044 -0.00106 -0.00001 0.15804 D9 -0.00056 0.01492 -0.01788 -0.00105 0.18042 D10 0.00026 -0.00072 0.00148 -0.00067 -0.00136 D11 -0.00142 0.01791 -0.01835 -0.00211 0.00247 D12 0.00118 -0.00026 0.00143 -0.00019 -0.00612 D13 0.00101 -0.00053 0.00115 0.00060 -0.00215 D7 D8 D9 D10 D11 D7 0.89825 D8 -0.15580 0.24096 D9 -0.15696 -0.12505 0.28622 D10 0.00321 0.00200 -0.00167 0.10259 D11 0.08335 0.00521 0.01757 -0.09653 0.23433 D12 0.00497 -0.00206 -0.00134 -0.03213 0.03237 D13 0.01556 -0.00097 0.01197 -0.04241 0.08225 D12 D13 D12 0.08974 D13 -0.01479 0.10058 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 121.14850 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68577 -0.00001 -0.00089 0.00088 -0.00001 4.68576 B2 2.02953 0.00014 0.00065 0.00020 0.00085 2.03039 B3 2.04753 0.00004 0.00009 0.00008 0.00017 2.04770 B4 2.04817 -0.00001 -0.00008 0.00003 -0.00005 2.04812 B5 2.02428 -0.00004 -0.00021 -0.00001 -0.00023 2.02405 B6 2.48904 -0.00003 0.00004 -0.00010 -0.00007 2.48898 B7 2.03293 0.00012 0.00047 0.00019 0.00066 2.03360 B8 4.12919 -0.00003 0.00090 -0.00110 -0.00020 4.12899 B9 2.98545 -0.00001 0.00129 -0.00134 -0.00005 2.98540 B10 2.04750 0.00006 0.00017 0.00011 0.00028 2.04778 B11 2.84273 -0.00001 -0.00030 0.00030 0.00001 2.84274 B12 2.03293 0.00013 0.00051 0.00020 0.00071 2.03364 B13 2.48903 -0.00003 0.00005 -0.00010 -0.00005 2.48898 B14 2.02954 0.00011 0.00045 0.00017 0.00062 2.03016 B15 2.02428 -0.00004 -0.00021 -0.00001 -0.00022 2.02406 A1 2.65652 0.00001 0.00000 -0.00003 -0.00003 2.65650 A2 1.56302 0.00000 0.00068 -0.00075 -0.00008 1.56294 A3 2.36349 0.00000 0.00136 -0.00147 -0.00010 2.36339 A4 1.59811 0.00000 0.00003 0.00000 0.00003 1.59815 A5 0.53466 -0.00001 0.00025 -0.00026 -0.00001 0.53465 A6 2.09241 0.00000 0.00002 0.00000 0.00002 2.09243 A7 2.39675 -0.00002 -0.00081 0.00085 0.00003 2.39678 A8 1.90810 0.00002 -0.00064 0.00071 0.00006 1.90816 A9 1.89349 -0.00001 -0.00023 0.00024 0.00001 1.89350 A10 1.90809 0.00001 -0.00065 0.00070 0.00006 1.90815 A11 2.03682 -0.00001 0.00013 -0.00017 -0.00004 2.03678 A12 2.14441 0.00002 -0.00051 0.00056 0.00004 2.14445 A13 2.13070 0.00000 0.00010 -0.00012 -0.00002 2.13068 A14 2.12825 -0.00001 0.00005 -0.00003 0.00003 2.12828 D1 2.76983 -0.00001 0.00282 -0.00303 -0.00021 2.76962 D2 0.74939 0.00000 0.00116 -0.00122 -0.00006 0.74933 D3 -0.50051 -0.00001 0.00082 -0.00082 -0.00001 -0.50051 D4 2.51856 0.00000 -0.00204 0.00225 0.00021 2.51877 D5 2.98891 0.00000 -0.00284 0.00307 0.00023 2.98914 D6 1.39749 -0.00001 -0.00377 0.00415 0.00038 1.39788 D7 1.41201 -0.00001 -0.00287 0.00314 0.00027 1.41228 D8 1.11392 0.00001 0.00130 -0.00146 -0.00016 1.11376 D9 -0.99711 0.00005 0.00148 -0.00163 -0.00015 -0.99725 D10 -1.58141 -0.00001 -0.00011 0.00015 0.00004 -1.58137 D11 1.41203 -0.00002 -0.00287 0.00314 0.00026 1.41229 D12 -3.00440 -0.00001 0.00263 -0.00285 -0.00022 -3.00462 D13 0.14446 0.00000 0.00338 -0.00363 -0.00025 0.14421 Item Value Threshold Pt 41 Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000854 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in energy=-4.842971D-07 Optimization completed. -- Optimized point # 41 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4796 -DE/DX = 0.01 ! ! B2 1.0744 -DE/DX = 0.0004 ! ! B3 1.0836 -DE/DX = 0.0001 ! ! B4 1.0838 -DE/DX = -0.0002 ! ! B5 1.0711 -DE/DX = -0.0004 ! ! B6 1.3171 -DE/DX = -0.0121 ! ! B7 1.0761 -DE/DX = 0.0002 ! ! B8 2.185 -DE/DX = -0.0001 ! ! B9 1.5798 -DE/DX = 0.0189 ! ! B10 1.0836 -DE/DX = 0.0001 ! ! B11 1.5043 -DE/DX = 0.007 ! ! B12 1.0762 -DE/DX = 0.0002 ! ! B13 1.3171 -DE/DX = -0.0012 ! ! B14 1.0743 -DE/DX = 0.0004 ! ! B15 1.0711 -DE/DX = -0.0004 ! ! A1 152.206 -DE/DX = -0.0005 ! ! A2 89.5498 -DE/DX = -0.0005 ! ! A3 135.412 -DE/DX = 0.0003 ! ! A4 91.567 -DE/DX = 0.0009 ! ! A5 30.6333 -DE/DX = -0.0177 ! ! A6 119.8876 -DE/DX = 0.0005 ! ! A7 137.3254 -DE/DX = -0.0006 ! ! A8 109.3296 -DE/DX = 0.0819 ! ! A9 108.4896 -DE/DX = -0.0003 ! ! A10 109.3288 -DE/DX = 0.0812 ! ! A11 116.6991 -DE/DX = -0.0004 ! ! A12 122.8679 -DE/DX = 0.0228 ! ! A13 122.0787 -DE/DX = -0.0012 ! ! A14 121.9416 -DE/DX = 0.0008 ! ! D1 158.6878 -DE/DX = -0.0022 ! ! D2 42.9337 -DE/DX = 0.0002 ! ! D3 -28.6772 -DE/DX = 0.0016 ! ! D4 144.315 -DE/DX = 0.0011 ! ! D5 171.2649 -DE/DX = 0.0008 ! ! D6 80.0924 -DE/DX = 0.0006 ! ! D7 80.9177 -DE/DX = 0.0304 ! ! D8 63.8135 -DE/DX = -0.0005 ! ! D9 -57.1384 -DE/DX = -0.019 ! ! D10 -90.6061 -DE/DX = -0.0009 ! ! D11 80.9185 -DE/DX = 0.0327 ! ! D12 -172.1518 -DE/DX = -0.0034 ! ! D13 8.2627 -DE/DX = 0.0014 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.89272 NET REACTION COORDINATE UP TO THIS POINT = 4.09470 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 5 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.480495( 1) 3 3 H 2 1.075334( 2) 1 152.203( 16) 4 4 H 1 1.083861( 3) 2 89.463( 17) 3 158.333( 30) 0 5 5 H 1 1.083791( 4) 2 135.246( 18) 3 42.789( 31) 0 6 6 H 2 1.070808( 5) 1 91.571( 19) 4 -28.778( 32) 0 7 7 C 2 1.316915( 6) 1 30.601( 20) 4 144.567( 33) 0 8 8 H 7 1.076951( 7) 2 119.889( 21) 1 171.616( 34) 0 9 9 H 1 2.183615( 8) 7 137.419( 22) 2 80.552( 35) 0 10 10 C 1 1.578324( 9) 7 109.412( 23) 2 81.268( 36) 0 11 11 H 10 1.084049( 10) 1 108.514( 24) 7 63.657( 37) 0 12 12 C 10 1.504605( 11) 1 109.410( 25) 7 -57.306( 38) 0 13 13 H 12 1.077002( 12) 10 116.674( 26) 1 -90.600( 39) 0 14 14 C 12 1.316927( 13) 10 122.938( 27) 1 81.268( 40) 0 15 15 H 14 1.075070( 14) 12 122.065( 28) 10 -172.478( 41) 0 16 16 H 14 1.070816( 15) 12 121.939( 29) 10 7.846( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.480495 3 1 0 0.501471 0.000000 3.431742 4 1 0 -1.007238 -0.400152 0.010163 5 1 0 0.559972 -0.518345 -0.769645 6 1 0 -1.062171 0.132512 2.509843 7 6 0 0.651131 -0.159528 1.346986 8 1 0 1.721119 -0.281516 1.355297 9 1 0 -0.559883 1.637737 -1.331360 10 6 0 -0.073396 1.532844 -0.368927 11 1 0 0.937431 1.913839 -0.459674 12 6 0 -0.827055 2.269992 0.704594 13 1 0 -1.891807 2.362179 0.571411 14 6 0 -0.271823 2.651033 1.836328 15 1 0 -0.847470 3.070203 2.641750 16 1 0 0.781884 2.566267 2.007097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480495 0.000000 3 H 3.468187 1.075334 0.000000 4 H 1.083861 2.697627 3.760788 0.000000 5 H 1.083791 3.338512 4.233646 1.754485 0.000000 6 H 2.728568 1.070808 1.820009 2.556394 3.716182 7 C 1.504591 1.316915 2.096200 2.143639 2.148764 8 H 2.208694 2.075469 2.424544 3.044239 2.433049 9 H 2.183615 4.186394 5.147407 2.480485 2.493650 10 C 1.578324 3.236387 4.138256 2.179965 2.183829 11 H 2.180105 3.631274 4.358435 3.058928 2.480741 12 C 2.516613 2.998451 3.788823 2.764846 3.445584 13 H 3.079827 3.578187 4.414653 2.954308 4.013361 14 C 3.236351 2.741681 3.189248 3.631178 4.186638 15 H 4.138018 3.189100 3.445269 4.358227 5.147445 16 H 3.350448 2.724183 2.948554 3.998543 4.156245 6 7 8 9 10 6 H 0.000000 7 C 2.091155 0.000000 8 H 3.041562 1.076951 0.000000 9 H 4.156061 3.445324 4.013058 0.000000 10 C 3.350511 2.516629 3.079794 1.083490 0.000000 11 H 3.998696 2.764930 2.954297 1.754428 1.084049 12 C 2.807673 2.915523 3.664260 2.148543 1.504605 13 H 3.068750 3.664295 4.544979 2.432977 2.208766 14 C 2.724192 2.998426 3.578136 3.338263 2.480498 15 H 2.948479 3.788586 4.414366 4.233234 3.467973 16 H 3.094585 2.807632 3.068692 3.715885 2.728544 11 12 13 14 15 11 H 0.000000 12 C 2.143776 0.000000 13 H 3.044459 1.077002 0.000000 14 C 2.697661 1.316927 2.075525 0.000000 15 H 3.760569 2.096026 2.424509 1.075070 0.000000 16 H 2.556328 2.091167 3.041623 1.070816 1.819762 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.203 C2-C1-H4= 89.4628 C2-C1-H5=135.2464 H4-C1-H5=108.0736 C1-C2-H6= 91.5705 H3-C2-H6=115.9976 C1-C2-C7= 30.6013 H3-C2-C7=122.0617 H6-C2-C7=121.94 C2-C7-H8=119.8889 C2-C1-H9=127.5682 H4-C1-H9= 92.5413 H5-C1-H9= 93.337 C2-C1-C10=103.5177 H4-C1-C10=108.5136 H5-C1-C10=108.8156 H9-C1-C10= 28.0132 C1-C10-H11=108.5139 C1-C10-C12=109.4102 H11-C10-C12=110.7694 C10-C12-H13=116.6737 C10-C12-C14=122.9376 H13-C12-C14=119.889 C12-C14-H15=122.0655 C12-C14-H16=121.9393 H15-C14-H16=115.9945 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760207 1.217957 -0.211607 2 6 0 1.338261 -1.192720 -0.297313 3 1 0 1.716604 -2.096546 0.145743 4 1 0 0.816411 1.259431 -1.293214 5 1 0 1.233145 2.109230 0.184078 6 1 0 0.891232 -1.295711 -1.264880 7 6 0 1.424441 -0.027303 0.309845 8 1 0 1.872996 0.036969 1.286826 9 1 0 -1.233189 2.108901 -0.184005 10 6 0 -0.760322 1.217917 0.211590 11 1 0 -0.816542 1.259351 1.293387 12 6 0 -1.424455 -0.027406 -0.309882 13 1 0 -1.873029 0.036807 -1.286913 14 6 0 -1.338163 -1.192813 0.297307 15 1 0 -1.716329 -2.096496 -0.145553 16 1 0 -0.891114 -1.295730 1.264882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6068952 3.6069109 2.3102087 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8236912542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.676504142 A.U. after 13 cycles Convg = 0.2023D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.44D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001266726 0.001189056 0.001196783 2 6 0.003786237 -0.012987929 0.003395988 3 1 -0.000059213 -0.001941670 -0.000712196 4 1 0.000060024 0.000271432 0.000229335 5 1 -0.000235101 -0.000030371 -0.000009196 6 1 -0.000036779 -0.000770798 0.000445272 7 6 0.001844468 -0.003059987 0.000028148 8 1 -0.000717442 -0.000348683 -0.000211137 9 1 0.000148042 0.000047760 -0.000191497 10 6 0.001341704 -0.000471404 0.001874405 11 1 -0.000206592 -0.000186211 0.000332412 12 6 -0.001791144 0.002712610 -0.001490415 13 1 0.000774500 0.000226765 -0.000285219 14 6 -0.003696880 0.012975756 -0.003283591 15 1 0.000041844 0.001486651 -0.001361292 16 1 0.000013059 0.000887024 0.000042200 ------------------------------------------------------------------- Cartesian Forces: Max 0.012987929 RMS 0.003009330 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009655( 1) 3 H 2 -0.000658( 2) 1 -0.000568( 16) 4 H 1 -0.000154( 3) 2 -0.000473( 17) 3 -0.002102( 30) 0 5 H 1 -0.000100( 4) 2 0.000234( 18) 3 0.000262( 31) 0 6 H 2 -0.000047( 5) 1 0.000904( 19) 4 0.001556( 32) 0 7 C 2 -0.011510( 6) 1 -0.016943( 20) 4 0.001017( 33) 0 8 H 7 -0.000675( 7) 2 0.000483( 21) 1 0.000726( 34) 0 9 H 1 0.000115( 8) 7 0.000171( 22) 2 0.000599( 35) 0 10 C 1 0.018262( 9) 7 0.077762( 23) 2 0.028952( 36) 0 11 H 10 -0.000286( 10) 1 -0.000342( 24) 7 -0.000544( 37) 0 12 C 10 0.006743( 11) 1 0.077842( 25) 7 -0.018783( 38) 0 13 H 12 -0.000711( 12) 10 -0.000367( 26) 1 -0.000802( 39) 0 14 C 12 -0.001050( 13) 10 0.021946( 27) 1 0.031186( 40) 0 15 H 14 -0.000463( 14) 12 -0.001142( 28) 10 -0.003237( 41) 0 16 H 14 -0.000051( 15) 12 0.000775( 29) 10 0.001373( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.077841607 RMS 0.019316935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28497 B2 0.00100 0.39221 B3 0.00151 -0.00009 0.37119 B4 0.00691 0.00028 0.00406 0.37168 B5 -0.00185 0.00328 0.00067 -0.00015 0.40368 B6 -0.18115 0.00371 0.00426 -0.00719 0.00881 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00082 0.00010 0.00043 0.00059 0.00010 B9 0.02880 0.00051 0.00575 0.00499 -0.00308 B10 0.00000 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00532 0.00007 0.00018 -0.00066 0.00068 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00333 -0.00018 0.00036 -0.00008 0.00158 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00071 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00885 0.00076 0.00094 0.00108 -0.02127 A2 0.00967 -0.00093 -0.00364 -0.01619 0.00222 A3 0.07967 0.00215 -0.00690 0.00071 -0.00016 A4 0.00010 -0.02268 0.00137 -0.00060 -0.00065 A5 0.42610 -0.03504 0.02890 -0.00789 0.03618 A6 -0.00662 -0.00181 -0.00398 0.00118 0.00528 A7 -0.00691 -0.00027 0.00306 0.00280 -0.00052 A8 0.07099 0.00161 -0.01161 -0.01219 -0.00748 A9 -0.00202 0.00014 0.00397 -0.00065 -0.00024 A10 0.02845 0.00196 -0.00314 0.00568 -0.01163 A11 0.00021 0.00014 0.00109 -0.00012 0.00004 A12 -0.00074 0.00058 -0.00004 0.00035 0.00082 A13 0.00016 -0.00006 0.00006 0.00003 -0.00011 A14 0.00030 -0.00023 -0.00023 0.00004 -0.00010 D1 -0.00341 0.00039 0.01376 0.00396 -0.00214 D2 0.00429 -0.00010 -0.01453 -0.00415 0.00040 D3 0.00990 0.00163 -0.00219 -0.00053 -0.00733 D4 -0.00519 -0.00213 -0.00756 0.01102 0.01041 D5 -0.00305 -0.00038 -0.00015 0.00056 0.00076 D6 -0.00011 -0.00006 -0.00064 -0.00003 -0.00016 D7 0.04540 0.00187 0.01331 -0.01420 -0.01477 D8 -0.00148 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00058 0.00069 -0.00158 0.00062 -0.00457 D10 0.00046 0.00014 -0.00057 0.00025 -0.00050 D11 0.00082 0.00080 -0.00099 -0.00034 -0.00303 D12 -0.00044 -0.00015 0.00001 0.00038 -0.00059 D13 0.00061 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85538 B7 0.01252 0.38614 B8 -0.00006 0.00037 0.22537 B9 -0.02977 0.00032 -0.10927 0.34051 B10 0.00055 0.00040 -0.00040 0.00912 0.37077 B11 0.00733 -0.00020 -0.00550 0.03993 0.00499 B12 -0.00012 -0.00005 0.00090 0.00035 -0.00028 B13 -0.00228 -0.00003 -0.00040 -0.00526 0.00140 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00103 0.00006 0.00006 -0.00312 0.00067 A1 0.02892 -0.00217 0.00009 -0.00043 0.00006 A2 0.02748 0.00451 0.00045 -0.01010 -0.00031 A3 -0.09258 -0.00109 0.00197 -0.03026 0.00005 A4 0.04070 0.00535 0.00012 0.00469 -0.00022 A5 -0.14367 0.05039 0.00012 0.01900 0.00165 A6 0.01380 0.00450 -0.00040 0.00018 -0.00099 A7 0.00145 -0.00112 0.63653 -0.19888 0.02527 A8 -0.06804 0.00254 -0.61890 0.32436 -0.03047 A9 0.00029 0.00091 0.00360 0.03103 -0.00301 A10 -0.03065 -0.00015 0.00676 0.17184 -0.00884 A11 0.00010 0.00001 0.00054 -0.00116 0.00392 A12 0.00136 0.00061 -0.00259 0.04026 -0.00478 A13 -0.00035 0.00024 -0.00002 0.00094 0.00070 A14 -0.00083 0.00029 0.00003 0.00368 0.00152 D1 0.00325 0.00038 0.00227 -0.02174 0.00048 D2 -0.00102 -0.00066 -0.00165 0.02263 -0.00047 D3 -0.01077 -0.00084 0.00100 0.00873 0.00013 D4 0.02218 0.00167 0.00009 -0.03306 -0.00463 D5 0.00157 0.00264 -0.00042 -0.00017 0.00067 D6 -0.00007 0.00041 -0.02002 0.01311 -0.02676 D7 -0.04688 -0.00076 0.01958 0.04384 0.02935 D8 0.00078 0.00003 0.00749 -0.02212 -0.00428 D9 0.01074 0.00014 -0.01270 -0.00536 -0.01452 D10 -0.00078 0.00008 -0.00012 0.00031 0.00064 D11 -0.00009 0.00054 -0.00046 0.05252 -0.00064 D12 0.00107 0.00006 0.00053 0.00187 -0.00150 D13 -0.00098 0.00035 0.00022 0.00809 -0.00177 B11 B12 B13 B14 B15 B11 0.31677 B12 0.00466 0.38602 B13 0.01725 0.00744 0.73100 B14 -0.00046 0.00126 0.00611 0.39283 B15 -0.00002 -0.00014 0.00536 0.00328 0.40366 A1 0.00011 0.00023 -0.00023 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00100 -0.00007 -0.00004 A3 -0.00260 -0.00044 -0.00162 -0.00020 -0.00031 A4 0.00046 0.00032 -0.00076 -0.00020 -0.00009 A5 -0.00884 -0.00124 0.00581 -0.00058 0.00038 A6 0.00019 -0.00002 -0.00073 -0.00016 0.00003 A7 0.05294 0.00315 0.00642 0.00319 -0.00118 A8 -0.03314 -0.00419 -0.00737 -0.00143 -0.01055 A9 -0.02705 -0.00227 0.00319 0.00033 -0.00146 A10 0.00910 -0.00043 -0.01192 0.00052 -0.00908 A11 0.03542 -0.00405 -0.04245 0.00174 -0.00511 A12 0.06198 -0.02508 0.00491 0.00816 -0.01506 A13 0.00538 -0.00223 0.04017 0.00084 -0.02160 A14 -0.00126 0.00540 0.04168 -0.02274 -0.00015 D1 -0.00186 -0.00056 -0.00074 -0.00019 -0.00043 D2 0.00174 0.00061 0.00101 0.00010 0.00011 D3 0.00106 0.00039 -0.00098 0.00038 0.00029 D4 0.00477 -0.00073 0.00111 -0.00032 0.00040 D5 -0.00045 -0.00008 0.00049 -0.00012 0.00049 D6 0.04805 -0.00201 0.00993 0.00193 0.00040 D7 -0.05506 0.00250 -0.00907 -0.00106 -0.00438 D8 0.03472 0.00387 -0.00158 -0.00083 0.00182 D9 -0.00152 -0.00533 0.01741 0.00291 -0.00611 D10 0.00623 -0.00324 -0.00302 0.00061 -0.00142 D11 0.02011 0.00221 0.01153 0.00076 -0.01268 D12 0.00116 -0.00023 0.00015 0.00043 -0.00055 D13 0.00711 -0.00040 0.00097 0.00004 -0.00624 A1 A2 A3 A4 A5 A1 0.26957 A2 0.00076 0.27397 A3 0.00583 0.03358 0.27971 A4 0.11807 0.00119 -0.00091 0.27653 A5 -0.17331 0.19642 -0.07506 0.14723 2.49782 A6 -0.00344 -0.02003 0.00653 0.01813 -0.27357 A7 -0.00063 -0.00022 -0.00774 -0.00018 -0.01216 A8 0.00071 0.02774 0.07592 0.01329 0.02613 A9 0.00019 -0.00783 0.00635 -0.00045 -0.01147 A10 0.00013 0.00741 -0.02325 0.01583 -0.06705 A11 0.00012 -0.00092 0.00014 0.00030 -0.00299 A12 0.00104 -0.00098 -0.00251 0.00002 -0.00942 A13 0.00043 -0.00004 -0.00062 -0.00007 -0.00155 A14 -0.00019 -0.00003 -0.00010 -0.00052 0.00059 D1 0.00408 -0.07867 -0.00370 0.00622 -0.01730 D2 0.00133 0.07722 0.00126 0.00080 0.00420 D3 -0.00462 -0.00215 -0.00275 -0.00590 -0.00145 D4 0.00047 0.09265 -0.02691 -0.00102 0.11420 D5 -0.00512 -0.00071 0.00076 0.00092 0.00947 D6 -0.00010 -0.00215 0.00200 -0.00014 0.00374 D7 -0.00207 -0.02147 0.09355 0.01555 -0.07733 D8 -0.00004 0.00271 -0.00006 -0.00017 -0.00047 D9 -0.00278 0.00432 -0.00474 0.00171 0.00351 D10 -0.00043 0.00007 -0.00092 -0.00029 -0.00035 D11 -0.00066 0.00010 -0.00071 0.00330 -0.01628 D12 -0.00002 0.00024 -0.00183 0.00077 0.00113 D13 -0.00010 -0.00053 -0.00163 -0.00025 0.00333 A6 A7 A8 A9 A10 A6 0.29782 A7 0.00215 3.57901 A8 -0.00222 -3.62062 4.46064 A9 -0.00133 -0.07329 0.05358 0.27094 A10 -0.00018 -0.09908 0.50353 0.04819 0.78688 A11 0.00018 -0.00913 0.00754 -0.01302 -0.00931 A12 -0.00133 0.04714 0.04105 0.00795 0.05905 A13 0.00000 0.00646 -0.00670 0.00030 -0.00013 A14 -0.00026 -0.00349 0.01658 0.00013 0.01044 D1 0.00017 -0.00819 0.06528 0.00393 -0.01493 D2 0.00041 0.00671 -0.05645 -0.00415 0.01507 D3 0.00090 -0.00313 0.04545 0.00073 0.04128 D4 -0.01012 0.00015 -0.01012 -0.03321 -0.01770 D5 -0.00643 0.00037 -0.00957 0.00072 -0.00327 D6 -0.00183 -0.02928 0.03495 0.09023 -0.10688 D7 -0.00069 0.02863 0.15752 -0.06182 0.25306 D8 0.00056 -0.13700 0.14531 -0.01212 -0.06889 D9 0.00048 0.15664 -0.24526 0.07390 -0.08918 D10 0.00003 -0.00387 0.00691 -0.00489 0.00726 D11 -0.00025 -0.00900 0.18278 -0.00097 0.17586 D12 0.00030 -0.00535 0.00442 0.00247 0.01770 D13 0.00010 -0.00399 0.03826 0.00310 0.03984 A11 A12 A13 A14 D1 A11 0.29675 A12 0.15313 0.40458 A13 0.00323 0.02538 0.27207 A14 -0.01824 -0.01329 0.11928 0.27672 D1 -0.00148 -0.00061 -0.00026 0.00044 0.15462 D2 0.00131 0.00035 0.00034 -0.00002 -0.12644 D3 -0.00002 -0.00107 -0.00015 -0.00021 -0.00997 D4 0.00026 0.00175 0.00030 0.00029 -0.07633 D5 0.00011 -0.00090 0.00040 0.00027 0.01725 D6 -0.00666 0.03481 0.00642 0.00044 -0.00038 D7 0.00569 -0.02241 -0.00782 0.00098 0.07861 D8 0.01619 -0.00063 0.00038 0.00134 0.00148 D9 -0.02344 0.02863 0.00153 -0.00040 0.00072 D10 0.01346 0.01433 0.00022 0.00032 -0.00020 D11 -0.00795 0.05477 -0.00218 0.01234 0.00186 D12 0.00351 0.00051 -0.00367 -0.00045 -0.00080 D13 0.00473 0.01520 0.00056 0.00394 -0.00112 D2 D3 D4 D5 D6 D2 0.12602 D3 0.00002 0.13914 D4 0.05706 -0.13237 0.40837 D5 -0.00016 0.04886 -0.06918 0.09553 D6 0.00029 -0.00023 0.00067 0.00076 0.50015 D7 -0.07791 0.04514 -0.27285 -0.00277 -0.50385 D8 -0.00140 -0.00043 -0.00110 0.00000 0.15729 D9 -0.00062 0.01397 -0.01690 -0.00105 0.18052 D10 0.00025 -0.00071 0.00148 -0.00065 -0.00133 D11 -0.00141 0.01677 -0.01725 -0.00201 0.00254 D12 0.00119 -0.00028 0.00146 -0.00018 -0.00616 D13 0.00100 -0.00049 0.00113 0.00060 -0.00218 D7 D8 D9 D10 D11 D7 0.88751 D8 -0.15504 0.24093 D9 -0.15926 -0.12507 0.28595 D10 0.00305 0.00195 -0.00158 0.10268 D11 0.07831 0.00511 0.01550 -0.09684 0.22722 D12 0.00501 -0.00204 -0.00151 -0.03219 0.03246 D13 0.01462 -0.00097 0.01114 -0.04253 0.08005 D12 D13 D12 0.08961 D13 -0.01479 0.09983 ANGLE THETA= 105.11679 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68746 0.00007 0.00000 0.00127 0.00127 4.68873 B2 2.03209 -0.00106 0.00000 -0.00224 -0.00224 2.02984 B3 2.04820 -0.00023 0.00000 -0.00050 -0.00050 2.04770 B4 2.04807 0.00007 0.00000 0.00022 0.00022 2.04829 B5 2.02353 0.00038 0.00000 0.00087 0.00087 2.02440 B6 2.48861 0.00006 0.00000 0.00008 0.00008 2.48868 B7 2.03514 -0.00087 0.00000 -0.00185 -0.00185 2.03329 B8 4.12643 0.00022 0.00000 -0.00074 -0.00074 4.12569 B9 2.98260 0.00004 0.00000 -0.00147 -0.00147 2.98113 B10 2.04856 -0.00038 0.00000 -0.00082 -0.00082 2.04773 B11 2.84329 0.00000 0.00000 0.00041 0.00041 2.84370 B12 2.03524 -0.00091 0.00000 -0.00194 -0.00194 2.03330 B13 2.48863 0.00006 0.00000 0.00005 0.00005 2.48868 B14 2.03159 -0.00085 0.00000 -0.00180 -0.00180 2.02979 B15 2.02355 0.00037 0.00000 0.00085 0.00085 2.02440 A1 2.65644 0.00001 0.00000 0.00002 0.00002 2.65647 A2 1.56142 0.00001 0.00000 -0.00094 -0.00094 1.56048 A3 2.36050 -0.00001 0.00000 -0.00196 -0.00196 2.35853 A4 1.59821 -0.00002 0.00000 -0.00009 -0.00009 1.59811 A5 0.53409 -0.00001 0.00000 -0.00033 -0.00033 0.53376 A6 2.09246 -0.00002 0.00000 -0.00008 -0.00008 2.09237 A7 2.39841 0.00019 0.00000 0.00125 0.00125 2.39967 A8 1.90960 -0.00004 0.00000 0.00094 0.00094 1.91054 A9 1.89392 0.00001 0.00000 0.00031 0.00031 1.89423 A10 1.90957 0.00006 0.00000 0.00096 0.00096 1.91053 A11 2.03634 0.00003 0.00000 -0.00013 -0.00013 2.03621 A12 2.14567 -0.00001 0.00000 0.00063 0.00063 2.14630 A13 2.13044 0.00001 0.00000 -0.00008 -0.00008 2.13036 A14 2.12824 -0.00003 0.00000 -0.00016 -0.00016 2.12808 D1 2.76344 0.00002 0.00000 -0.00348 -0.00348 2.75995 D2 0.74681 0.00000 0.00000 -0.00123 -0.00123 0.74558 D3 -0.50227 0.00003 0.00000 -0.00068 -0.00068 -0.50296 D4 2.52317 -0.00001 0.00000 0.00304 0.00304 2.52621 D5 2.99527 -0.00003 0.00000 0.00378 0.00378 2.99905 D6 1.40590 0.00003 0.00000 0.00582 0.00582 1.41172 D7 1.41839 0.00000 0.00000 0.00424 0.00424 1.42263 D8 1.11102 -0.00002 0.00000 -0.00222 -0.00222 1.10881 D9 -1.00018 -0.00013 0.00000 -0.00260 -0.00260 -1.00279 D10 -1.58126 0.00005 0.00000 0.00059 0.00059 -1.58067 D11 1.41839 0.00003 0.00000 0.00426 0.00426 1.42265 D12 -3.01031 0.00002 0.00000 -0.00355 -0.00355 -3.01385 D13 0.13693 0.00004 0.00000 -0.00442 -0.00442 0.13252 Item Value Threshold Pt 42 Converged? Maximum Force 0.001055 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.005823 0.001800 NO RMS Displacement 0.002088 0.001200 NO Predicted change in energy=-1.033600D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.481168( 1) 3 3 H 2 1.074146( 2) 1 152.204( 16) 4 4 H 1 1.083598( 3) 2 89.409( 17) 3 158.134( 30) 0 5 5 H 1 1.083910( 4) 2 135.134( 18) 3 42.719( 31) 0 6 6 H 2 1.071266( 5) 1 91.565( 19) 4 -28.817( 32) 0 7 7 C 2 1.316955( 6) 1 30.582( 20) 4 144.741( 33) 0 8 8 H 7 1.075971( 7) 2 119.884( 21) 1 171.833( 34) 0 9 9 H 1 2.183223( 8) 7 137.491( 22) 2 80.886( 35) 0 10 10 C 1 1.577545( 9) 7 109.466( 23) 2 81.511( 36) 0 11 11 H 10 1.083613( 10) 1 108.532( 24) 7 63.530( 37) 0 12 12 C 10 1.504823( 11) 1 109.465( 25) 7 -57.455( 38) 0 13 13 H 12 1.075975( 12) 10 116.666( 26) 1 -90.566( 39) 0 14 14 C 12 1.316955( 13) 10 122.974( 27) 1 81.512( 40) 0 15 15 H 14 1.074120( 14) 12 122.061( 28) 10 -172.681( 41) 0 16 16 H 14 1.071267( 15) 12 121.930( 29) 10 7.593( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.481168 3 1 0 0.500896 0.000000 3.431375 4 1 0 -1.005585 -0.403558 0.011182 5 1 0 0.561780 -0.518735 -0.768231 6 1 0 -1.062996 0.129594 2.510428 7 6 0 0.651816 -0.155194 1.347404 8 1 0 1.721222 -0.273582 1.355705 9 1 0 -0.563293 1.631431 -1.337010 10 6 0 -0.078235 1.530828 -0.372953 11 1 0 0.930840 1.915431 -0.462760 12 6 0 -0.837104 2.269302 0.696282 13 1 0 -1.900867 2.356887 0.560412 14 6 0 -0.285489 2.660501 1.826350 15 1 0 -0.863795 3.083068 2.626808 16 1 0 0.768525 2.579880 2.000040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.481168 0.000000 3 H 3.467742 1.074146 0.000000 4 H 1.083598 2.697201 3.758997 0.000000 5 H 1.083910 3.338155 4.231959 1.754248 0.000000 6 H 2.729286 1.071266 1.819532 2.556125 3.716158 7 C 1.504808 1.316955 2.095184 2.143397 2.148529 8 H 2.208028 2.074638 2.423314 3.043043 2.432182 9 H 2.183223 4.190149 5.150879 2.480811 2.492491 10 C 1.577545 3.239686 4.141466 2.179308 2.183248 11 H 2.179331 3.633463 4.360965 3.058116 2.480863 12 C 2.516999 3.006043 3.797461 2.764404 3.445987 13 H 3.079330 3.585738 4.423325 2.953513 4.012371 14 C 3.239649 2.754733 3.205116 3.633432 4.190138 15 H 4.141445 3.205099 3.466268 4.360982 5.150877 16 H 3.353591 2.734574 2.962452 4.000490 4.160226 6 7 8 9 10 6 H 0.000000 7 C 2.091485 0.000000 8 H 3.041020 1.075971 0.000000 9 H 4.160288 3.445954 4.012331 0.000000 10 C 3.353669 2.516997 3.079318 1.083885 0.000000 11 H 4.000555 2.764423 2.953523 1.754253 1.083613 12 C 2.814339 2.918737 3.666897 2.148518 1.504823 13 H 3.076593 3.666892 4.546580 2.432201 2.208060 14 C 2.734587 3.006005 3.585699 3.338114 2.481139 15 H 2.962470 3.797406 4.423247 4.231950 3.467725 16 H 3.101429 2.814282 3.076531 3.716072 2.729214 11 12 13 14 15 11 H 0.000000 12 C 2.143416 0.000000 13 H 3.043079 1.075975 0.000000 14 C 2.697149 1.316955 2.074663 0.000000 15 H 3.758925 2.095199 2.423396 1.074120 0.000000 16 H 2.556017 2.091480 3.041037 1.071267 1.819479 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2043 C2-C1-H4= 89.4087 C2-C1-H5=135.134 H4-C1-H5=108.0627 C1-C2-H6= 91.5651 H3-C2-H6=116.012 C1-C2-C7= 30.5824 H3-C2-C7=122.057 H6-C2-C7=121.9305 C2-C7-H8=119.884 C2-C1-H9=127.7634 H4-C1-H9= 92.5896 H5-C1-H9= 93.2848 C2-C1-C10=103.675 H4-C1-C10=108.5307 H5-C1-C10=108.8171 H9-C1-C10= 28.0296 C1-C10-H11=108.5316 C1-C10-C12=109.4652 H11-C10-C12=110.7514 C10-C12-H13=116.6661 C10-C12-C14=122.9737 H13-C12-C14=119.8862 C12-C14-H15=122.0607 C12-C14-H16=121.93 H15-C14-H16=116.0088 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759836 1.217175 0.211477 2 6 0 -1.345070 -1.192477 0.296786 3 1 0 -1.727135 -2.093747 -0.145399 4 1 0 -0.816353 1.257670 1.292842 5 1 0 -1.232595 2.109045 -0.183399 6 1 0 -0.897671 -1.297004 1.264525 7 6 0 -1.425831 -0.026967 -0.311027 8 1 0 -1.873810 0.038731 -1.287097 9 1 0 1.232762 2.108927 0.183378 10 6 0 0.759949 1.217111 -0.211488 11 1 0 0.816487 1.257568 -1.292869 12 6 0 1.425842 -0.027084 0.311060 13 1 0 1.873816 0.038574 1.287139 14 6 0 1.344953 -1.192566 -0.296788 15 1 0 1.726923 -2.093900 0.145287 16 1 0 0.897533 -1.297007 -1.264527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6102796 3.5909023 2.3045994 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7077804341 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.676979402 A.U. after 13 cycles Convg = 0.2153D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.81D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001067584 0.001162126 0.001174276 2 6 0.003151717 -0.012552688 0.002490407 3 1 0.000347885 -0.001872738 0.000056376 4 1 -0.000117892 0.000198748 0.000234391 5 1 -0.000268366 -0.000005436 0.000024086 6 1 0.000258247 -0.000795122 0.000415146 7 6 0.001040397 -0.002941862 0.000123637 8 1 0.000003912 -0.000419490 -0.000212171 9 1 0.000260040 0.000023422 0.000024861 10 6 0.000949200 -0.000475373 0.001675801 11 1 0.000083026 -0.000072173 0.000308355 12 6 -0.000978954 0.002649759 -0.001318810 13 1 0.000026437 0.000277590 -0.000378863 14 6 -0.003081856 0.012241949 -0.003778390 15 1 -0.000330732 0.001690466 -0.000820128 16 1 -0.000275477 0.000890824 -0.000018974 ------------------------------------------------------------------- Cartesian Forces: Max 0.012552688 RMS 0.002830017 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009404( 1) 3 H 2 0.000212( 2) 1 -0.000571( 16) 4 H 1 0.000038( 3) 2 -0.000479( 17) 3 -0.002041( 30) 0 5 H 1 -0.000154( 4) 2 0.000246( 18) 3 0.000269( 31) 0 6 H 2 -0.000341( 5) 1 0.000860( 19) 4 0.001534( 32) 0 7 C 2 -0.011315( 6) 1 -0.016566( 20) 4 0.000975( 33) 0 8 H 7 0.000048( 7) 2 0.000492( 21) 1 0.000705( 34) 0 9 H 1 -0.000065( 8) 7 -0.000517( 22) 2 0.000616( 35) 0 10 C 1 0.017896( 9) 7 0.076207( 23) 2 0.028024( 36) 0 11 H 10 0.000026( 10) 1 -0.000336( 24) 7 -0.000548( 37) 0 12 C 10 0.006564( 11) 1 0.075600( 25) 7 -0.018596( 38) 0 13 H 12 0.000044( 12) 10 -0.000378( 26) 1 -0.000781( 39) 0 14 C 12 -0.001104( 13) 10 0.021347( 27) 1 0.030259( 40) 0 15 H 14 0.000232( 14) 12 -0.001109( 28) 10 -0.003119( 41) 0 16 H 14 -0.000341( 15) 12 0.000748( 29) 10 0.001350( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.076207500 RMS 0.018838942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28466 B2 0.00100 0.39497 B3 0.00150 -0.00009 0.37176 B4 0.00692 0.00028 0.00406 0.37140 B5 -0.00183 0.00327 0.00067 -0.00015 0.40259 B6 -0.18111 0.00370 0.00426 -0.00721 0.00884 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00083 0.00010 0.00043 0.00059 0.00010 B9 0.02838 0.00051 0.00577 0.00502 -0.00303 B10 0.00002 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00519 0.00007 0.00019 -0.00066 0.00066 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00320 -0.00018 0.00035 -0.00008 0.00157 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00068 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00880 0.00080 0.00093 0.00108 -0.02133 A2 0.00961 -0.00093 -0.00365 -0.01616 0.00222 A3 0.07958 0.00214 -0.00684 0.00072 -0.00016 A4 0.00003 -0.02263 0.00137 -0.00060 -0.00062 A5 0.42583 -0.03502 0.02892 -0.00785 0.03620 A6 -0.00665 -0.00181 -0.00398 0.00118 0.00528 A7 -0.00692 -0.00027 0.00305 0.00283 -0.00052 A8 0.07037 0.00165 -0.01160 -0.01221 -0.00737 A9 -0.00197 0.00014 0.00398 -0.00065 -0.00024 A10 0.02769 0.00196 -0.00311 0.00571 -0.01147 A11 0.00020 0.00013 0.00109 -0.00012 0.00004 A12 -0.00066 0.00057 -0.00003 0.00035 0.00080 A13 0.00016 -0.00005 0.00006 0.00003 -0.00011 A14 0.00030 -0.00022 -0.00023 0.00004 -0.00010 D1 -0.00357 0.00038 0.01380 0.00396 -0.00210 D2 0.00447 -0.00009 -0.01457 -0.00415 0.00040 D3 0.00968 0.00160 -0.00218 -0.00054 -0.00713 D4 -0.00493 -0.00208 -0.00762 0.01108 0.01018 D5 -0.00306 -0.00036 -0.00016 0.00058 0.00074 D6 -0.00010 -0.00006 -0.00063 -0.00002 -0.00016 D7 0.04463 0.00186 0.01333 -0.01424 -0.01449 D8 -0.00148 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00073 0.00069 -0.00158 0.00062 -0.00444 D10 0.00044 0.00014 -0.00057 0.00025 -0.00049 D11 0.00082 0.00081 -0.00098 -0.00033 -0.00299 D12 -0.00044 -0.00015 0.00001 0.00039 -0.00058 D13 0.00060 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85545 B7 0.01250 0.38840 B8 -0.00006 0.00037 0.22505 B9 -0.02935 0.00033 -0.10914 0.34015 B10 0.00053 0.00040 -0.00040 0.00913 0.37173 B11 0.00711 -0.00019 -0.00547 0.03955 0.00498 B12 -0.00012 -0.00005 0.00090 0.00036 -0.00028 B13 -0.00208 -0.00003 -0.00041 -0.00522 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00104 0.00006 0.00006 -0.00307 0.00067 A1 0.02903 -0.00217 0.00010 -0.00043 0.00006 A2 0.02765 0.00451 0.00046 -0.01022 -0.00033 A3 -0.09249 -0.00109 0.00198 -0.03040 0.00005 A4 0.04077 0.00535 0.00011 0.00455 -0.00022 A5 -0.14362 0.05035 0.00012 0.01921 0.00167 A6 0.01383 0.00451 -0.00040 0.00020 -0.00100 A7 0.00146 -0.00112 0.63455 -0.19756 0.02538 A8 -0.06732 0.00255 -0.61683 0.31888 -0.03052 A9 0.00023 0.00091 0.00359 0.03105 -0.00297 A10 -0.03002 -0.00013 0.00679 0.16772 -0.00882 A11 0.00010 0.00001 0.00054 -0.00118 0.00392 A12 0.00118 0.00061 -0.00256 0.03942 -0.00481 A13 -0.00034 0.00024 -0.00002 0.00093 0.00069 A14 -0.00081 0.00029 0.00003 0.00359 0.00152 D1 0.00340 0.00039 0.00228 -0.02175 0.00048 D2 -0.00123 -0.00066 -0.00166 0.02263 -0.00047 D3 -0.01041 -0.00081 0.00100 0.00837 0.00013 D4 0.02182 0.00162 0.00006 -0.03267 -0.00463 D5 0.00156 0.00259 -0.00042 -0.00015 0.00067 D6 -0.00010 0.00041 -0.01862 0.01266 -0.02663 D7 -0.04625 -0.00075 0.01822 0.04250 0.02923 D8 0.00079 0.00003 0.00747 -0.02212 -0.00429 D9 0.01086 0.00013 -0.01271 -0.00506 -0.01450 D10 -0.00075 0.00008 -0.00014 0.00031 0.00064 D11 -0.00013 0.00054 -0.00047 0.05083 -0.00064 D12 0.00102 0.00006 0.00054 0.00185 -0.00149 D13 -0.00088 0.00035 0.00022 0.00777 -0.00177 B11 B12 B13 B14 B15 B11 0.31653 B12 0.00464 0.38839 B13 0.01712 0.00742 0.73099 B14 -0.00046 0.00126 0.00610 0.39503 B15 -0.00002 -0.00014 0.00540 0.00327 0.40258 A1 0.00012 0.00022 -0.00020 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00099 -0.00007 -0.00004 A3 -0.00261 -0.00044 -0.00163 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00074 -0.00020 -0.00009 A5 -0.00873 -0.00124 0.00577 -0.00058 0.00037 A6 0.00020 -0.00002 -0.00072 -0.00015 0.00003 A7 0.05273 0.00316 0.00635 0.00318 -0.00118 A8 -0.03350 -0.00419 -0.00756 -0.00141 -0.01039 A9 -0.02707 -0.00227 0.00317 0.00033 -0.00146 A10 0.00873 -0.00042 -0.01197 0.00056 -0.00897 A11 0.03548 -0.00407 -0.04246 0.00174 -0.00512 A12 0.06177 -0.02507 0.00474 0.00817 -0.01501 A13 0.00535 -0.00223 0.04020 0.00087 -0.02164 A14 -0.00129 0.00540 0.04167 -0.02269 -0.00014 D1 -0.00188 -0.00056 -0.00077 -0.00018 -0.00043 D2 0.00176 0.00061 0.00100 0.00010 0.00011 D3 0.00104 0.00039 -0.00088 0.00038 0.00029 D4 0.00477 -0.00072 0.00106 -0.00032 0.00040 D5 -0.00044 -0.00008 0.00048 -0.00012 0.00048 D6 0.04807 -0.00200 0.00987 0.00192 0.00040 D7 -0.05503 0.00249 -0.00913 -0.00104 -0.00433 D8 0.03471 0.00386 -0.00158 -0.00083 0.00182 D9 -0.00163 -0.00533 0.01733 0.00290 -0.00598 D10 0.00620 -0.00318 -0.00294 0.00059 -0.00139 D11 0.01963 0.00214 0.01123 0.00077 -0.01244 D12 0.00123 -0.00022 0.00019 0.00041 -0.00055 D13 0.00697 -0.00038 0.00100 0.00007 -0.00608 A1 A2 A3 A4 A5 A1 0.26980 A2 0.00074 0.27408 A3 0.00581 0.03316 0.27996 A4 0.11812 0.00120 -0.00091 0.27659 A5 -0.17353 0.19705 -0.07501 0.14742 2.49912 A6 -0.00345 -0.02005 0.00653 0.01814 -0.27384 A7 -0.00065 -0.00026 -0.00775 -0.00018 -0.01222 A8 0.00069 0.02798 0.07616 0.01289 0.02774 A9 0.00018 -0.00789 0.00634 -0.00045 -0.01145 A10 0.00005 0.00736 -0.02331 0.01536 -0.06518 A11 0.00012 -0.00092 0.00014 0.00030 -0.00299 A12 0.00103 -0.00098 -0.00252 0.00002 -0.00919 A13 0.00042 -0.00004 -0.00063 -0.00007 -0.00152 A14 -0.00018 -0.00002 -0.00010 -0.00050 0.00060 D1 0.00399 -0.07873 -0.00373 0.00607 -0.01679 D2 0.00133 0.07729 0.00126 0.00080 0.00406 D3 -0.00460 -0.00215 -0.00277 -0.00581 -0.00118 D4 0.00053 0.09279 -0.02666 -0.00095 0.11335 D5 -0.00499 -0.00073 0.00075 0.00089 0.00884 D6 -0.00011 -0.00215 0.00199 -0.00014 0.00372 D7 -0.00212 -0.02187 0.09394 0.01506 -0.07589 D8 -0.00004 0.00272 -0.00007 -0.00017 -0.00047 D9 -0.00274 0.00428 -0.00476 0.00155 0.00373 D10 -0.00043 0.00007 -0.00092 -0.00030 -0.00030 D11 -0.00067 0.00009 -0.00069 0.00315 -0.01573 D12 -0.00003 0.00024 -0.00185 0.00074 0.00109 D13 -0.00010 -0.00052 -0.00164 -0.00025 0.00329 A6 A7 A8 A9 A10 A6 0.29795 A7 0.00216 3.56970 A8 -0.00216 -3.61121 4.43740 A9 -0.00132 -0.07373 0.05389 0.27114 A10 -0.00013 -0.09868 0.49056 0.04836 0.77333 A11 0.00018 -0.00909 0.00749 -0.01303 -0.00932 A12 -0.00130 0.04687 0.03895 0.00797 0.05738 A13 -0.00001 0.00642 -0.00675 0.00031 -0.00020 A14 -0.00026 -0.00350 0.01632 0.00013 0.01023 D1 0.00013 -0.00820 0.06528 0.00392 -0.01495 D2 0.00043 0.00672 -0.05636 -0.00414 0.01511 D3 0.00089 -0.00313 0.04402 0.00072 0.03962 D4 -0.01001 0.00018 -0.00874 -0.03319 -0.01606 D5 -0.00617 0.00036 -0.00942 0.00073 -0.00316 D6 -0.00183 -0.02359 0.02841 0.08991 -0.10687 D7 -0.00068 0.02294 0.15765 -0.06149 0.24693 D8 0.00057 -0.13782 0.14579 -0.01218 -0.06901 D9 0.00046 0.15589 -0.24447 0.07397 -0.08880 D10 0.00003 -0.00383 0.00675 -0.00486 0.00712 D11 -0.00023 -0.00891 0.17673 -0.00092 0.16968 D12 0.00029 -0.00538 0.00449 0.00246 0.01789 D13 0.00009 -0.00400 0.03683 0.00308 0.03860 A11 A12 A13 A14 D1 A11 0.29691 A12 0.15328 0.40417 A13 0.00325 0.02531 0.27215 A14 -0.01824 -0.01336 0.11927 0.27677 D1 -0.00148 -0.00062 -0.00027 0.00043 0.15513 D2 0.00131 0.00037 0.00034 -0.00002 -0.12699 D3 -0.00002 -0.00106 -0.00015 -0.00022 -0.00997 D4 0.00026 0.00174 0.00031 0.00031 -0.07641 D5 0.00010 -0.00085 0.00040 0.00028 0.01726 D6 -0.00667 0.03475 0.00641 0.00042 -0.00039 D7 0.00569 -0.02281 -0.00784 0.00091 0.07864 D8 0.01619 -0.00065 0.00037 0.00134 0.00148 D9 -0.02342 0.02819 0.00155 -0.00049 0.00071 D10 0.01321 0.01399 0.00022 0.00031 -0.00019 D11 -0.00770 0.05302 -0.00224 0.01209 0.00185 D12 0.00342 0.00066 -0.00352 -0.00039 -0.00080 D13 0.00461 0.01475 0.00042 0.00378 -0.00112 D2 D3 D4 D5 D6 D2 0.12656 D3 0.00001 0.13851 D4 0.05718 -0.13172 0.40743 D5 -0.00015 0.04893 -0.06926 0.09564 D6 0.00029 -0.00025 0.00070 0.00077 0.49922 D7 -0.07793 0.04351 -0.27121 -0.00268 -0.50289 D8 -0.00140 -0.00043 -0.00113 0.00001 0.15670 D9 -0.00065 0.01337 -0.01626 -0.00103 0.18056 D10 0.00024 -0.00071 0.00149 -0.00064 -0.00131 D11 -0.00140 0.01607 -0.01655 -0.00194 0.00259 D12 0.00119 -0.00029 0.00148 -0.00017 -0.00619 D13 0.00100 -0.00047 0.00112 0.00060 -0.00221 D7 D8 D9 D10 D11 D7 0.88183 D8 -0.15445 0.24089 D9 -0.16072 -0.12504 0.28576 D10 0.00294 0.00190 -0.00153 0.10279 D11 0.07512 0.00505 0.01419 -0.09708 0.22279 D12 0.00502 -0.00203 -0.00162 -0.03222 0.03252 D13 0.01403 -0.00098 0.01062 -0.04260 0.07870 D12 D13 D12 0.08956 D13 -0.01481 0.09941 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 86.87406 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68873 0.00000 -0.00125 -0.00465 -0.00590 4.68283 B2 2.02984 0.00000 0.00031 0.04617 0.04648 2.07632 B3 2.04770 0.00000 -0.00001 0.01040 0.01040 2.05810 B4 2.04829 0.00000 -0.00007 -0.00327 -0.00334 2.04495 B5 2.02440 0.00000 -0.00013 -0.01608 -0.01621 2.00819 B6 2.48868 -0.00002 0.00012 -0.00279 -0.00266 2.48602 B7 2.03329 0.00001 0.00016 0.03833 0.03849 2.07178 B8 4.12569 0.00000 0.00140 -0.00831 -0.00691 4.11878 B9 2.98113 0.00000 0.00183 0.00254 0.00437 2.98550 B10 2.04773 0.00001 0.00002 0.01712 0.01714 2.06487 B11 2.84370 -0.00001 -0.00040 -0.00042 -0.00082 2.84288 B12 2.03330 0.00001 0.00019 0.04008 0.04026 2.07356 B13 2.48868 -0.00001 0.00013 -0.00236 -0.00223 2.48645 B14 2.02979 0.00000 0.00018 0.03699 0.03718 2.06697 B15 2.02440 0.00000 -0.00013 -0.01576 -0.01589 2.00851 A1 2.65647 0.00001 0.00001 -0.00122 -0.00121 2.65525 A2 1.56048 0.00000 0.00101 -0.00114 -0.00012 1.56035 A3 2.35853 0.00000 0.00201 0.00147 0.00347 2.36201 A4 1.59811 0.00000 0.00002 0.00150 0.00151 1.59962 A5 0.53376 -0.00001 0.00038 0.00091 0.00129 0.53505 A6 2.09237 0.00000 0.00003 0.00181 0.00184 2.09421 A7 2.39967 0.00000 -0.00119 -0.00318 -0.00437 2.39529 A8 1.91054 0.00001 -0.00098 -0.00068 -0.00166 1.90888 A9 1.89423 -0.00001 -0.00030 -0.00013 -0.00044 1.89380 A10 1.91053 0.00001 -0.00098 -0.00109 -0.00208 1.90845 A11 2.03621 -0.00001 0.00024 -0.00087 -0.00063 2.03558 A12 2.14630 0.00001 -0.00078 -0.00094 -0.00172 2.14458 A13 2.13036 0.00000 0.00013 -0.00092 -0.00079 2.12957 A14 2.12808 -0.00001 0.00009 0.00208 0.00216 2.13024 D1 2.75995 0.00000 0.00407 0.00722 0.01129 2.77124 D2 0.74558 0.00000 0.00161 0.00759 0.00920 0.75478 D3 -0.50296 0.00000 0.00109 0.00407 0.00515 -0.49780 D4 2.52621 0.00000 -0.00304 0.00179 -0.00126 2.52495 D5 2.99905 -0.00001 -0.00413 -0.00215 -0.00628 2.99277 D6 1.41172 -0.00001 -0.00564 0.00402 -0.00162 1.41010 D7 1.42263 -0.00002 -0.00425 0.00140 -0.00284 1.41979 D8 1.10881 0.00001 0.00198 -0.00436 -0.00237 1.10643 D9 -1.00279 0.00003 0.00221 -0.00265 -0.00044 -1.00323 D10 -1.58067 0.00000 -0.00022 0.00302 0.00279 -1.57788 D11 1.42265 -0.00002 -0.00425 0.00107 -0.00317 1.41948 D12 -3.01385 0.00000 0.00384 0.00281 0.00665 -3.00720 D13 0.13252 0.00001 0.00489 0.00274 0.00763 0.14014 Item Value Threshold Pt 42 Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.046482 0.001800 NO RMS Displacement 0.013939 0.001200 NO Predicted change in energy=-1.527290D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.478044( 1) 3 3 H 2 1.098743( 2) 1 152.135( 16) 4 4 H 1 1.089100( 3) 2 89.402( 17) 3 158.781( 30) 0 5 5 H 1 1.082142( 4) 2 135.333( 18) 3 43.246( 31) 0 6 6 H 2 1.062686( 5) 1 91.652( 19) 4 -28.522( 32) 0 7 7 C 2 1.315547( 6) 1 30.656( 20) 4 144.669( 33) 0 8 8 H 7 1.096340( 7) 2 119.989( 21) 1 171.473( 34) 0 9 9 H 1 2.179567( 8) 7 137.240( 22) 2 80.793( 35) 0 10 10 C 1 1.579860( 9) 7 109.371( 23) 2 81.348( 36) 0 11 11 H 10 1.092684( 10) 1 108.507( 24) 7 63.394( 37) 0 12 12 C 10 1.504388( 11) 1 109.346( 25) 7 -57.481( 38) 0 13 13 H 12 1.097282( 12) 10 116.630( 26) 1 -90.406( 39) 0 14 14 C 12 1.315775( 13) 10 122.875( 27) 1 81.330( 40) 0 15 15 H 14 1.093792( 14) 12 122.015( 28) 10 -172.300( 41) 0 16 16 H 14 1.062857( 15) 12 122.054( 29) 10 8.029( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.478044 3 1 0 0.513546 0.000000 3.449387 4 1 0 -1.015205 -0.394169 0.011372 5 1 0 0.554130 -0.521199 -0.769625 6 1 0 -1.053629 0.135020 2.508675 7 6 0 0.650535 -0.163541 1.346355 8 1 0 1.739289 -0.292075 1.353760 9 1 0 -0.541472 1.642275 -1.326745 10 6 0 -0.062001 1.534903 -0.369035 11 1 0 0.959763 1.912182 -0.456314 12 6 0 -0.813310 2.275392 0.703529 13 1 0 -1.897599 2.373080 0.566415 14 6 0 -0.257180 2.651670 1.835076 15 1 0 -0.842136 3.078142 2.655033 16 1 0 0.788191 2.564566 2.006177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.478044 0.000000 3 H 3.487406 1.098743 0.000000 4 H 1.089100 2.696383 3.783172 0.000000 5 H 1.082142 3.335576 4.251277 1.757528 0.000000 6 H 2.724301 1.062686 1.832814 2.553045 3.709820 7 C 1.504198 1.315547 2.113825 2.147104 2.148158 8 H 2.223308 2.091519 2.445283 3.065887 2.442512 9 H 2.179567 4.179316 5.159609 2.482355 2.488241 10 C 1.579860 3.235063 4.155421 2.185092 2.183493 11 H 2.187649 3.631535 4.371505 3.072212 2.486774 12 C 2.516711 2.997964 3.804956 2.765213 3.443980 13 H 3.090828 3.589807 4.444846 2.957086 4.021545 14 C 3.234965 2.740603 3.198652 3.630101 4.184470 15 H 4.151307 3.196166 3.455984 4.367590 5.160726 16 H 3.350073 2.724133 2.955551 3.998199 4.157139 6 7 8 9 10 6 H 0.000000 7 C 2.084299 0.000000 8 H 3.052315 1.096340 0.000000 9 H 4.152658 3.439086 4.016053 0.000000 10 C 3.350255 2.516938 3.090390 1.076397 0.000000 11 H 4.000402 2.766562 2.956819 1.756190 1.092684 12 C 2.810249 2.916241 3.678376 2.144002 1.504388 13 H 3.081164 3.679095 4.577108 2.440740 2.224192 14 C 2.724260 2.998034 3.589316 3.331188 2.478582 15 H 2.954338 3.801212 4.440206 4.243427 3.483559 16 H 3.089903 2.810139 3.080687 3.704996 2.724824 11 12 13 14 15 11 H 0.000000 12 C 2.149639 0.000000 13 H 3.069678 1.097282 0.000000 14 C 2.697826 1.315775 2.092388 0.000000 15 H 3.779787 2.110357 2.444063 1.093792 0.000000 16 H 2.553215 2.084543 3.053368 1.062857 1.828317 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.1347 C2-C1-H4= 89.4017 C2-C1-H5=135.3331 H4-C1-H5=108.0855 C1-C2-H6= 91.6517 H3-C2-H6=115.9718 C1-C2-C7= 30.6561 H3-C2-C7=121.963 H6-C2-C7=122.0645 C2-C7-H8=119.9894 C2-C1-H9=127.497 H4-C1-H9= 92.7217 H5-C1-H9= 93.2789 C2-C1-C10=103.5083 H4-C1-C10=108.5106 H5-C1-C10=108.7778 H9-C1-C10= 27.8732 C1-C10-H11=108.5066 C1-C10-C12=109.3462 H11-C10-C12=110.7318 C10-C12-H13=116.6301 C10-C12-C14=122.8753 H13-C12-C14=119.9776 C12-C14-H15=122.0155 C12-C14-H16=122.0538 H15-C14-H16=115.9299 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760247 1.217686 -0.214486 2 6 0 1.337190 -1.190776 -0.299046 3 1 0 1.721811 -2.114017 0.155848 4 1 0 0.813149 1.256825 -1.301596 5 1 0 1.232739 2.108981 0.177146 6 1 0 0.894666 -1.294573 -1.259619 7 6 0 1.425280 -0.026575 0.307203 8 1 0 1.881516 0.040175 1.301866 9 1 0 -1.230348 2.104557 -0.175737 10 6 0 -0.760390 1.218072 0.214022 11 1 0 -0.813363 1.256890 1.304731 12 6 0 -1.425441 -0.026481 -0.307493 13 1 0 -1.882051 0.040167 -1.303029 14 6 0 -1.337408 -1.190918 0.298808 15 1 0 -1.720331 -2.110425 -0.153141 16 1 0 -0.894656 -1.294630 1.259474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6028011 3.6013438 2.3093490 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5515730184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.675059600 A.U. after 12 cycles Convg = 0.9991D-08 -V/T = 2.0018 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.09D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004465666 0.001102916 0.001586759 2 6 0.016906949 -0.013649417 0.018562086 3 1 -0.007646814 -0.001997843 -0.014928986 4 1 0.003364741 0.001650792 0.000154932 5 1 0.000268066 -0.000633763 -0.000717891 6 1 -0.006134069 0.000160031 0.000853111 7 6 0.015389927 -0.004684441 -0.001154302 8 1 -0.014051485 0.001289227 -0.000181945 9 1 -0.001949522 0.000636813 -0.004617343 10 6 0.008151587 0.000266009 0.005684516 11 1 -0.005626599 -0.002296926 0.000822716 12 6 -0.015402143 0.003452777 -0.004171214 13 1 0.014565185 -0.001009121 0.001580703 14 6 -0.016344066 0.018971005 0.006591042 15 1 0.007001597 -0.003572568 -0.011215251 16 1 0.005972311 0.000314510 0.001151068 ------------------------------------------------------------------- Cartesian Forces: Max 0.018971005 RMS 0.008136507 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009812( 1) 3 H 2 -0.016772( 2) 1 -0.000452( 16) 4 H 1 -0.003732( 3) 2 -0.000399( 17) 3 -0.002338( 30) 0 5 H 1 0.000953( 4) 2 0.000117( 18) 3 0.000400( 31) 0 6 H 2 0.006127( 5) 1 0.001359( 19) 4 0.001246( 32) 0 7 C 2 -0.010316( 6) 1 -0.017479( 20) 4 0.001752( 33) 0 8 H 7 -0.014107( 7) 2 0.000237( 21) 1 0.000645( 34) 0 9 H 1 0.003775( 8) 7 0.013794( 22) 2 0.000692( 35) 0 10 C 1 0.015629( 9) 7 0.063578( 23) 2 0.028067( 36) 0 11 H 10 -0.006120( 10) 1 -0.000567( 24) 7 -0.000551( 37) 0 12 C 10 0.006715( 11) 1 0.077239( 25) 7 -0.018726( 38) 0 13 H 12 -0.014680( 12) 10 -0.000148( 26) 1 -0.000721( 39) 0 14 C 12 0.000082( 13) 10 0.023017( 27) 1 0.030645( 40) 0 15 H 14 -0.013545( 14) 12 -0.001284( 28) 10 -0.003380( 41) 0 16 H 14 0.006034( 15) 12 0.000953( 29) 10 0.001159( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.077238619 RMS 0.018678210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 3 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28565 B2 0.00099 0.34098 B3 0.00156 -0.00009 0.35981 B4 0.00688 0.00028 0.00407 0.37542 B5 -0.00185 0.00332 0.00067 -0.00016 0.42354 B6 -0.18149 0.00423 0.00425 -0.00718 0.00846 B7 0.00020 0.00130 -0.00028 0.00120 -0.00013 B8 0.00085 0.00011 0.00043 0.00058 0.00009 B9 0.02872 0.00049 0.00575 0.00497 -0.00305 B10 -0.00001 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00538 0.00006 0.00016 -0.00064 0.00066 B12 -0.00007 -0.00005 0.00042 0.00008 0.00004 B13 0.00333 -0.00019 0.00035 -0.00009 0.00157 B14 0.00010 0.00014 0.00004 0.00003 0.00019 B15 0.00069 0.00019 -0.00003 -0.00002 -0.00008 A1 0.00879 0.00040 0.00096 0.00108 -0.02018 A2 0.00951 -0.00096 -0.00369 -0.01602 0.00217 A3 0.07978 0.00221 -0.00692 0.00074 -0.00018 A4 0.00012 -0.02340 0.00137 -0.00060 0.00033 A5 0.42549 -0.03558 0.02904 -0.00799 0.03599 A6 -0.00607 -0.00179 -0.00400 0.00124 0.00522 A7 -0.00684 -0.00029 0.00297 0.00279 -0.00050 A8 0.07128 0.00155 -0.01157 -0.01215 -0.00745 A9 -0.00202 0.00014 0.00397 -0.00064 -0.00024 A10 0.02814 0.00186 -0.00322 0.00566 -0.01153 A11 0.00022 0.00014 0.00110 -0.00013 0.00005 A12 -0.00075 0.00053 -0.00003 0.00035 0.00079 A13 0.00016 -0.00006 0.00006 0.00002 -0.00011 A14 0.00028 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00353 0.00036 0.01382 0.00385 -0.00211 D2 0.00439 -0.00010 -0.01459 -0.00404 0.00040 D3 0.00971 0.00169 -0.00220 -0.00054 -0.00723 D4 -0.00499 -0.00216 -0.00760 0.01096 0.01028 D5 -0.00302 -0.00041 -0.00014 0.00058 0.00076 D6 -0.00014 -0.00006 -0.00060 -0.00003 -0.00015 D7 0.04505 0.00184 0.01329 -0.01417 -0.01454 D8 -0.00146 -0.00004 0.00063 0.00015 -0.00009 D9 -0.00084 0.00073 -0.00161 0.00062 -0.00439 D10 0.00045 0.00014 -0.00056 0.00024 -0.00047 D11 0.00078 0.00076 -0.00099 -0.00034 -0.00296 D12 -0.00043 -0.00015 0.00001 0.00037 -0.00056 D13 0.00063 0.00031 0.00011 0.00018 0.00025 B6 B7 B8 B9 B10 B6 0.86054 B7 0.01291 0.34375 B8 -0.00009 0.00037 0.23237 B9 -0.02971 0.00031 -0.11180 0.33836 B10 0.00056 0.00042 -0.00051 0.00928 0.35219 B11 0.00738 -0.00020 -0.00572 0.04010 0.00510 B12 -0.00015 -0.00006 0.00088 0.00036 -0.00028 B13 -0.00226 -0.00004 -0.00040 -0.00534 0.00141 B14 -0.00031 -0.00005 -0.00035 0.00129 -0.00009 B15 0.00104 0.00004 0.00007 -0.00311 0.00067 A1 0.02857 -0.00216 0.00008 -0.00042 0.00006 A2 0.02771 0.00461 0.00046 -0.00991 -0.00032 A3 -0.09260 -0.00102 0.00201 -0.03037 0.00003 A4 0.04088 0.00542 0.00012 0.00460 -0.00022 A5 -0.14306 0.05153 0.00013 0.01905 0.00160 A6 0.01322 0.00429 -0.00037 0.00023 -0.00101 A7 0.00138 -0.00115 0.66866 -0.21977 0.02571 A8 -0.06828 0.00252 -0.65088 0.34478 -0.03094 A9 0.00026 0.00095 0.00385 0.03036 -0.00308 A10 -0.03043 -0.00013 0.00706 0.17097 -0.00890 A11 0.00008 0.00000 0.00049 -0.00121 0.00396 A12 0.00129 0.00062 -0.00267 0.04015 -0.00475 A13 -0.00036 0.00024 -0.00004 0.00096 0.00072 A14 -0.00081 0.00029 0.00004 0.00357 0.00153 D1 0.00337 0.00036 0.00230 -0.02171 0.00045 D2 -0.00109 -0.00064 -0.00168 0.02260 -0.00044 D3 -0.01083 -0.00088 0.00099 0.00855 0.00014 D4 0.02224 0.00178 0.00006 -0.03246 -0.00462 D5 0.00155 0.00269 -0.00042 -0.00022 0.00067 D6 -0.00007 0.00044 -0.01806 0.01268 -0.02728 D7 -0.04653 -0.00078 0.01766 0.04357 0.02985 D8 0.00075 0.00003 0.00794 -0.02230 -0.00449 D9 0.01110 0.00011 -0.01308 -0.00543 -0.01465 D10 -0.00076 0.00009 -0.00014 0.00036 0.00065 D11 0.00003 0.00053 -0.00044 0.05212 -0.00067 D12 0.00108 0.00007 0.00054 0.00187 -0.00149 D13 -0.00095 0.00034 0.00023 0.00791 -0.00178 B11 B12 B13 B14 B15 B11 0.31682 B12 0.00484 0.34179 B13 0.01733 0.00779 0.73520 B14 -0.00048 0.00130 0.00655 0.35130 B15 -0.00004 -0.00013 0.00504 0.00332 0.42310 A1 0.00011 0.00022 -0.00024 -0.00003 -0.00001 A2 -0.00016 -0.00020 -0.00100 -0.00007 -0.00004 A3 -0.00261 -0.00043 -0.00162 -0.00021 -0.00030 A4 0.00043 0.00032 -0.00077 -0.00022 -0.00008 A5 -0.00892 -0.00129 0.00587 -0.00055 0.00041 A6 0.00019 -0.00002 -0.00071 -0.00016 0.00002 A7 0.05270 0.00324 0.00625 0.00324 -0.00122 A8 -0.03329 -0.00427 -0.00735 -0.00158 -0.01041 A9 -0.02677 -0.00234 0.00313 0.00034 -0.00144 A10 0.00941 -0.00057 -0.01196 0.00042 -0.00900 A11 0.03453 -0.00382 -0.04198 0.00172 -0.00505 A12 0.06260 -0.02540 0.00566 0.00820 -0.01500 A13 0.00537 -0.00221 0.03983 0.00046 -0.02072 A14 -0.00126 0.00547 0.04186 -0.02340 0.00062 D1 -0.00184 -0.00057 -0.00072 -0.00019 -0.00041 D2 0.00173 0.00063 0.00100 0.00011 0.00010 D3 0.00109 0.00038 -0.00093 0.00039 0.00030 D4 0.00472 -0.00074 0.00106 -0.00032 0.00037 D5 -0.00045 -0.00008 0.00049 -0.00012 0.00046 D6 0.04911 -0.00191 0.01003 0.00200 0.00038 D7 -0.05614 0.00241 -0.00909 -0.00118 -0.00425 D8 0.03456 0.00395 -0.00151 -0.00085 0.00178 D9 -0.00116 -0.00539 0.01737 0.00300 -0.00590 D10 0.00616 -0.00329 -0.00308 0.00064 -0.00143 D11 0.01989 0.00228 0.01149 0.00069 -0.01242 D12 0.00115 -0.00025 0.00011 0.00043 -0.00056 D13 0.00702 -0.00041 0.00080 0.00001 -0.00610 A1 A2 A3 A4 A5 A1 0.26825 A2 0.00077 0.27371 A3 0.00581 0.03349 0.27957 A4 0.11707 0.00124 -0.00091 0.27524 A5 -0.17253 0.19528 -0.07384 0.14682 2.48462 A6 -0.00286 -0.01997 0.00637 0.01789 -0.27127 A7 -0.00062 -0.00024 -0.00779 -0.00019 -0.01190 A8 0.00068 0.02736 0.07614 0.01318 0.02603 A9 0.00019 -0.00779 0.00629 -0.00046 -0.01153 A10 0.00020 0.00744 -0.02327 0.01551 -0.06664 A11 0.00012 -0.00092 0.00017 0.00030 -0.00296 A12 0.00103 -0.00097 -0.00250 0.00001 -0.00963 A13 0.00041 -0.00004 -0.00061 -0.00008 -0.00154 A14 -0.00020 -0.00002 -0.00010 -0.00053 0.00054 D1 0.00413 -0.07840 -0.00383 0.00639 -0.01761 D2 0.00132 0.07699 0.00139 0.00081 0.00428 D3 -0.00463 -0.00206 -0.00273 -0.00622 -0.00113 D4 0.00046 0.09219 -0.02667 -0.00086 0.11379 D5 -0.00525 -0.00076 0.00076 0.00101 0.00947 D6 -0.00009 -0.00214 0.00199 -0.00014 0.00358 D7 -0.00199 -0.02137 0.09359 0.01529 -0.07599 D8 -0.00004 0.00269 -0.00006 -0.00017 -0.00051 D9 -0.00270 0.00427 -0.00473 0.00167 0.00429 D10 -0.00041 0.00006 -0.00092 -0.00027 -0.00030 D11 -0.00060 0.00009 -0.00069 0.00327 -0.01612 D12 -0.00002 0.00024 -0.00183 0.00077 0.00108 D13 -0.00009 -0.00053 -0.00162 -0.00023 0.00337 A6 A7 A8 A9 A10 A6 0.29612 A7 0.00212 3.70820 A8 -0.00204 -3.74990 4.58759 A9 -0.00132 -0.07349 0.05357 0.26989 A10 -0.00018 -0.09835 0.49999 0.04791 0.78482 A11 0.00018 -0.00929 0.00773 -0.01302 -0.00944 A12 -0.00131 0.04683 0.04043 0.00772 0.05888 A13 -0.00001 0.00633 -0.00653 0.00029 -0.00009 A14 -0.00026 -0.00353 0.01628 0.00010 0.01027 D1 0.00027 -0.00826 0.06514 0.00386 -0.01488 D2 0.00035 0.00675 -0.05635 -0.00408 0.01499 D3 0.00090 -0.00314 0.04456 0.00075 0.04050 D4 -0.01029 0.00026 -0.00950 -0.03311 -0.01702 D5 -0.00653 0.00038 -0.00943 0.00070 -0.00322 D6 -0.00183 -0.01992 0.02392 0.09052 -0.10819 D7 -0.00071 0.01923 0.16688 -0.06216 0.25260 D8 0.00057 -0.13724 0.14510 -0.01206 -0.06886 D9 0.00041 0.15498 -0.24555 0.07384 -0.09060 D10 0.00002 -0.00396 0.00696 -0.00496 0.00705 D11 -0.00027 -0.00906 0.18102 -0.00089 0.17426 D12 0.00029 -0.00530 0.00435 0.00244 0.01753 D13 0.00008 -0.00398 0.03757 0.00307 0.03905 A11 A12 A13 A14 D1 A11 0.29486 A12 0.15212 0.40450 A13 0.00271 0.02463 0.27124 A14 -0.01802 -0.01298 0.11870 0.27582 D1 -0.00145 -0.00061 -0.00025 0.00044 0.15402 D2 0.00128 0.00037 0.00034 -0.00002 -0.12589 D3 -0.00001 -0.00105 -0.00015 -0.00020 -0.00978 D4 0.00021 0.00170 0.00029 0.00029 -0.07625 D5 0.00010 -0.00087 0.00038 0.00025 0.01716 D6 -0.00660 0.03537 0.00646 0.00043 -0.00041 D7 0.00569 -0.02315 -0.00779 0.00095 0.07839 D8 0.01613 -0.00025 0.00037 0.00138 0.00147 D9 -0.02321 0.02750 0.00158 -0.00050 0.00074 D10 0.01369 0.01438 0.00019 0.00030 -0.00020 D11 -0.00807 0.05357 -0.00203 0.01209 0.00183 D12 0.00356 0.00043 -0.00377 -0.00042 -0.00080 D13 0.00480 0.01484 0.00068 0.00373 -0.00111 D2 D3 D4 D5 D6 D2 0.12546 D3 0.00004 0.13857 D4 0.05682 -0.13199 0.40736 D5 -0.00015 0.04869 -0.06893 0.09485 D6 0.00031 -0.00024 0.00064 0.00078 0.48895 D7 -0.07766 0.04449 -0.27155 -0.00282 -0.49262 D8 -0.00139 -0.00043 -0.00111 0.00000 0.15769 D9 -0.00065 0.01390 -0.01695 -0.00110 0.18265 D10 0.00025 -0.00069 0.00143 -0.00064 -0.00139 D11 -0.00141 0.01668 -0.01716 -0.00201 0.00254 D12 0.00119 -0.00029 0.00146 -0.00017 -0.00622 D13 0.00099 -0.00042 0.00104 0.00057 -0.00218 D7 D8 D9 D10 D11 D7 0.87450 D8 -0.15543 0.24084 D9 -0.16181 -0.12522 0.28752 D10 0.00314 0.00204 -0.00163 0.10202 D11 0.07777 0.00506 0.01495 -0.09610 0.22513 D12 0.00501 -0.00197 -0.00159 -0.03206 0.03239 D13 0.01457 -0.00089 0.01100 -0.04240 0.07934 D12 D13 D12 0.08943 D13 -0.01459 0.09916 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 110.95029 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68283 0.00239 0.00472 0.00018 0.00490 4.68773 B2 2.07632 -0.00826 -0.04615 0.00145 -0.04470 2.03163 B3 2.05810 -0.00131 -0.01037 0.00032 -0.01005 2.04805 B4 2.04495 0.00027 0.00326 -0.00008 0.00318 2.04814 B5 2.00819 0.00378 0.01605 -0.00045 0.01560 2.02378 B6 2.48602 -0.00210 0.00275 -0.00011 0.00264 2.48866 B7 2.07178 -0.00654 -0.03828 0.00120 -0.03708 2.03470 B8 4.11878 0.00172 0.00818 -0.00060 0.00758 4.12636 B9 2.98550 0.00219 -0.00273 -0.00037 -0.00310 2.98240 B10 2.06487 -0.00253 -0.01708 0.00052 -0.01656 2.04832 B11 2.84288 0.00109 0.00042 0.00008 0.00050 2.84338 B12 2.07356 -0.00681 -0.04003 0.00125 -0.03878 2.03478 B13 2.48645 -0.00009 0.00232 -0.00010 0.00223 2.48868 B14 2.06697 -0.00685 -0.03695 0.00115 -0.03580 2.03117 B15 2.00851 0.00366 0.01573 -0.00044 0.01529 2.02380 A1 2.65525 -0.00017 0.00123 -0.00006 0.00117 2.65642 A2 1.56035 -0.00091 0.00113 -0.00030 0.00083 1.56118 A3 2.36201 -0.00023 -0.00151 -0.00049 -0.00200 2.36000 A4 1.59962 -0.00010 -0.00149 0.00006 -0.00143 1.59820 A5 0.53505 -0.00336 -0.00094 -0.00007 -0.00102 0.53403 A6 2.09421 0.00019 -0.00182 0.00004 -0.00178 2.09243 A7 2.39529 0.00215 0.00321 0.00023 0.00344 2.39874 A8 1.90888 0.00911 0.00071 0.00026 0.00096 1.90984 A9 1.89380 -0.00028 0.00013 0.00007 0.00020 1.89400 A10 1.90845 0.00976 0.00112 0.00024 0.00137 1.90982 A11 2.03558 0.00000 0.00084 -0.00009 0.00075 2.03633 A12 2.14458 0.00286 0.00101 0.00018 0.00120 2.14577 A13 2.12957 -0.00013 0.00092 -0.00007 0.00085 2.13042 A14 2.13024 -0.00010 -0.00208 0.00005 -0.00203 2.12821 D1 2.77124 -0.00086 -0.00758 -0.00087 -0.00845 2.76279 D2 0.75478 0.00150 -0.00787 -0.00023 -0.00810 0.74668 D3 -0.49780 0.00123 -0.00430 -0.00013 -0.00443 -0.50223 D4 2.52495 0.00197 -0.00182 0.00086 -0.00095 2.52400 D5 2.99277 -0.00014 0.00233 0.00102 0.00334 2.99612 D6 1.41010 0.00456 -0.00416 0.00162 -0.00254 1.40756 D7 1.41979 0.00476 -0.00143 0.00117 -0.00026 1.41953 D8 1.10643 -0.00258 0.00452 -0.00065 0.00387 1.11031 D9 -1.00323 -0.00970 0.00285 -0.00066 0.00219 -1.00104 D10 -1.57788 0.00165 -0.00322 0.00016 -0.00305 -1.58094 D11 1.41948 0.00716 -0.00110 0.00115 0.00005 1.41953 D12 -3.00720 -0.00071 -0.00297 -0.00094 -0.00391 -3.01111 D13 0.14014 -0.00023 -0.00297 -0.00117 -0.00415 0.13599 Item Value Threshold Pt 42 Converged? Maximum Force 0.009763 0.000450 NO RMS Force 0.003994 0.000300 NO Maximum Displacement 0.044698 0.001800 NO RMS Displacement 0.013269 0.001200 NO Predicted change in energy=-1.265159D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.480640( 1) 3 3 H 2 1.075090( 2) 1 152.202( 16) 4 4 H 1 1.083779( 3) 2 89.449( 17) 3 158.296( 30) 0 5 5 H 1 1.083827( 4) 2 135.218( 18) 3 42.782( 31) 0 6 6 H 2 1.070939( 5) 1 91.570( 19) 4 -28.776( 32) 0 7 7 C 2 1.316945( 6) 1 30.598( 20) 4 144.614( 33) 0 8 8 H 7 1.076717( 7) 2 119.888( 21) 1 171.665( 34) 0 9 9 H 1 2.183578( 8) 7 137.437( 22) 2 80.647( 35) 0 10 10 C 1 1.578217( 9) 7 109.426( 23) 2 81.333( 36) 0 11 11 H 10 1.083923( 10) 1 108.518( 24) 7 63.616( 37) 0 12 12 C 10 1.504654( 11) 1 109.424( 25) 7 -57.355( 38) 0 13 13 H 12 1.076761( 12) 10 116.673( 26) 1 -90.581( 39) 0 14 14 C 12 1.316953( 13) 10 122.944( 27) 1 81.333( 40) 0 15 15 H 14 1.074848( 14) 12 122.064( 28) 10 -172.524( 41) 0 16 16 H 14 1.070947( 15) 12 121.938( 29) 10 7.792( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.480640 3 1 0 0.501378 0.000000 3.431660 4 1 0 -1.006903 -0.400770 0.010419 5 1 0 0.560334 -0.518546 -0.769296 6 1 0 -1.062392 0.131805 2.509983 7 6 0 0.651314 -0.158556 1.347064 8 1 0 1.721159 -0.279721 1.355393 9 1 0 -0.560265 1.636280 -1.332932 10 6 0 -0.074278 1.532432 -0.370004 11 1 0 0.936181 1.914125 -0.460402 12 6 0 -0.829275 2.270086 0.702297 13 1 0 -1.893784 2.361174 0.568369 14 6 0 -0.274964 2.653659 1.833658 15 1 0 -0.851299 3.073756 2.637807 16 1 0 0.778833 2.569924 2.005201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480640 0.000000 3 H 3.468093 1.075090 0.000000 4 H 1.083779 2.697491 3.760374 0.000000 5 H 1.083827 3.338405 4.233249 1.754439 0.000000 6 H 2.728747 1.070939 1.819955 2.556273 3.716163 7 C 1.504637 1.316945 2.095986 2.143588 2.148686 8 H 2.208557 2.075286 2.424251 3.043999 2.432870 9 H 2.183578 4.187438 5.148381 2.480654 2.493332 10 C 1.578217 3.237289 4.139128 2.179858 2.183731 11 H 2.179973 3.631809 4.359022 3.058755 2.480840 12 C 2.516785 3.000581 3.791219 2.764727 3.445732 13 H 3.079709 3.580271 4.417055 2.954014 4.013083 14 C 3.237254 2.745196 3.193466 3.631731 4.187599 15 H 4.138927 3.193335 3.450784 4.358866 5.148368 16 H 3.351406 2.727110 2.952334 3.999128 4.157430 6 7 8 9 10 6 H 0.000000 7 C 2.091286 0.000000 8 H 3.041478 1.076717 0.000000 9 H 4.157351 3.445538 4.012859 0.000000 10 C 3.351485 2.516793 3.079690 1.083603 0.000000 11 H 3.999268 2.764794 2.954024 1.754382 1.083923 12 C 2.809683 2.916533 3.665073 2.148542 1.504654 13 H 3.071020 3.665096 4.545498 2.432836 2.208610 14 C 2.727125 3.000553 3.580219 3.338225 2.480636 15 H 2.952284 3.791003 4.416779 4.232943 3.467906 16 H 3.096666 2.809628 3.070946 3.715912 2.728698 11 12 13 14 15 11 H 0.000000 12 C 2.143691 0.000000 13 H 3.044163 1.076761 0.000000 14 C 2.697498 1.316953 2.075351 0.000000 15 H 3.760150 2.095846 2.424278 1.074848 0.000000 16 H 2.556175 2.091284 3.041537 1.070947 1.819716 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2018 C2-C1-H4= 89.4492 C2-C1-H5=135.2183 H4-C1-H5=108.0728 C1-C2-H6= 91.5701 H3-C2-H6=116.0018 C1-C2-C7= 30.5978 H3-C2-C7=122.0583 H6-C2-C7=121.9392 C2-C7-H8=119.8875 C2-C1-H9=127.6209 H4-C1-H9= 92.5558 H5-C1-H9= 93.3187 C2-C1-C10=103.5589 H4-C1-C10=108.5172 H5-C1-C10=108.8133 H9-C1-C10= 28.0172 C1-C10-H11=108.518 C1-C10-C12=109.4244 H11-C10-C12=110.7667 C10-C12-H13=116.6729 C10-C12-C14=122.9438 H13-C12-C14=119.8894 C12-C14-H15=122.064 C12-C14-H16=121.9377 H15-C14-H16=115.9977 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760135 1.217730 -0.211629 2 6 0 1.340109 -1.192641 -0.297149 3 1 0 1.719385 -2.095841 0.145793 4 1 0 0.816340 1.258904 -1.293167 5 1 0 1.232990 2.109200 0.183809 6 1 0 0.893121 -1.296059 -1.264835 7 6 0 1.424890 -0.027167 0.310161 8 1 0 1.873224 0.037482 1.286959 9 1 0 -1.233106 2.108924 -0.183715 10 6 0 -0.760269 1.217671 0.211619 11 1 0 -0.816499 1.258795 1.293302 12 6 0 -1.424903 -0.027299 -0.310199 13 1 0 -1.873247 0.037313 -1.287046 14 6 0 -1.339988 -1.192758 0.297139 15 1 0 -1.719076 -2.095858 -0.145582 16 1 0 -0.892971 -1.296077 1.264831 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6078104 3.6023923 2.3086395 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7890203169 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.676635118 A.U. after 10 cycles Convg = 0.6634D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.40D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001194874 0.001212736 0.001171592 2 6 0.003652258 -0.012879538 0.003188749 3 1 0.000020475 -0.001925540 -0.000553054 4 1 0.000007874 0.000249327 0.000231537 5 1 -0.000249481 -0.000022626 -0.000001075 6 1 0.000050399 -0.000770347 0.000434391 7 6 0.001622274 -0.003003773 0.000076509 8 1 -0.000546995 -0.000365830 -0.000214313 9 1 0.000180712 0.000038769 -0.000129442 10 6 0.001223800 -0.000504974 0.001815607 11 1 -0.000124139 -0.000154698 0.000327681 12 6 -0.001576819 0.002682232 -0.001418921 13 1 0.000601371 0.000239451 -0.000306350 14 6 -0.003550693 0.012791259 -0.003413344 15 1 -0.000043897 0.001533303 -0.001234772 16 1 -0.000072265 0.000880249 0.000025206 ------------------------------------------------------------------- Cartesian Forces: Max 0.012879538 RMS 0.002960728 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009591( 1) 3 H 2 -0.000480( 2) 1 -0.000561( 16) 4 H 1 -0.000097( 3) 2 -0.000476( 17) 3 -0.002093( 30) 0 5 H 1 -0.000117( 4) 2 0.000245( 18) 3 0.000268( 31) 0 6 H 2 -0.000133( 5) 1 0.000887( 19) 4 0.001534( 32) 0 7 C 2 -0.011486( 6) 1 -0.016884( 20) 4 0.001027( 33) 0 8 H 7 -0.000504( 7) 2 0.000491( 21) 1 0.000720( 34) 0 9 H 1 0.000062( 8) 7 -0.000023( 22) 2 0.000606( 35) 0 10 C 1 0.018113( 9) 7 0.077301( 23) 2 0.028681( 36) 0 11 H 10 -0.000198( 10) 1 -0.000342( 24) 7 -0.000549( 37) 0 12 C 10 0.006692( 11) 1 0.077187( 25) 7 -0.018724( 38) 0 13 H 12 -0.000536( 12) 10 -0.000369( 26) 1 -0.000798( 39) 0 14 C 12 -0.001086( 13) 10 0.021798( 27) 1 0.030922( 40) 0 15 H 14 -0.000301( 14) 12 -0.001133( 28) 10 -0.003209( 41) 0 16 H 14 -0.000136( 15) 12 0.000762( 29) 10 0.001353( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.077301218 RMS 0.019177955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 4 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28490 B2 0.00100 0.39278 B3 0.00150 -0.00009 0.37137 B4 0.00691 0.00028 0.00406 0.37160 B5 -0.00184 0.00327 0.00067 -0.00015 0.40337 B6 -0.18114 0.00371 0.00426 -0.00720 0.00881 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00082 0.00010 0.00043 0.00059 0.00010 B9 0.02868 0.00051 0.00575 0.00500 -0.00306 B10 0.00001 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00529 0.00007 0.00018 -0.00066 0.00067 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00330 -0.00018 0.00035 -0.00008 0.00158 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00070 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00884 0.00077 0.00094 0.00108 -0.02129 A2 0.00965 -0.00093 -0.00364 -0.01618 0.00222 A3 0.07965 0.00215 -0.00688 0.00072 -0.00016 A4 0.00008 -0.02267 0.00137 -0.00060 -0.00064 A5 0.42605 -0.03504 0.02890 -0.00787 0.03618 A6 -0.00663 -0.00181 -0.00398 0.00118 0.00528 A7 -0.00691 -0.00027 0.00305 0.00281 -0.00052 A8 0.07080 0.00162 -0.01160 -0.01219 -0.00745 A9 -0.00201 0.00014 0.00397 -0.00065 -0.00024 A10 0.02822 0.00196 -0.00313 0.00569 -0.01158 A11 0.00021 0.00014 0.00109 -0.00012 0.00004 A12 -0.00072 0.00057 -0.00004 0.00035 0.00081 A13 0.00016 -0.00006 0.00006 0.00003 -0.00011 A14 0.00030 -0.00023 -0.00023 0.00004 -0.00010 D1 -0.00345 0.00039 0.01377 0.00396 -0.00213 D2 0.00434 -0.00010 -0.01454 -0.00415 0.00040 D3 0.00984 0.00162 -0.00219 -0.00054 -0.00727 D4 -0.00512 -0.00212 -0.00757 0.01104 0.01035 D5 -0.00305 -0.00038 -0.00015 0.00057 0.00075 D6 -0.00011 -0.00006 -0.00063 -0.00003 -0.00016 D7 0.04518 0.00187 0.01332 -0.01421 -0.01469 D8 -0.00147 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00062 0.00069 -0.00158 0.00062 -0.00453 D10 0.00045 0.00014 -0.00057 0.00025 -0.00050 D11 0.00081 0.00080 -0.00099 -0.00034 -0.00302 D12 -0.00044 -0.00015 0.00001 0.00038 -0.00059 D13 0.00061 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85531 B7 0.01252 0.38668 B8 -0.00006 0.00037 0.22526 B9 -0.02965 0.00032 -0.10922 0.34028 B10 0.00055 0.00040 -0.00040 0.00912 0.37105 B11 0.00727 -0.00020 -0.00549 0.03982 0.00499 B12 -0.00012 -0.00005 0.00090 0.00035 -0.00028 B13 -0.00223 -0.00003 -0.00040 -0.00525 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00103 0.00006 0.00006 -0.00311 0.00067 A1 0.02895 -0.00217 0.00009 -0.00043 0.00006 A2 0.02753 0.00451 0.00045 -0.01013 -0.00032 A3 -0.09256 -0.00109 0.00197 -0.03030 0.00005 A4 0.04071 0.00535 0.00012 0.00465 -0.00022 A5 -0.14365 0.05038 0.00012 0.01907 0.00166 A6 0.01380 0.00450 -0.00040 0.00019 -0.00099 A7 0.00145 -0.00112 0.63600 -0.19850 0.02531 A8 -0.06783 0.00254 -0.61835 0.32280 -0.03049 A9 0.00027 0.00091 0.00360 0.03103 -0.00300 A10 -0.03045 -0.00014 0.00677 0.17066 -0.00884 A11 0.00010 0.00001 0.00054 -0.00117 0.00392 A12 0.00131 0.00061 -0.00258 0.04003 -0.00479 A13 -0.00035 0.00024 -0.00002 0.00093 0.00070 A14 -0.00082 0.00029 0.00003 0.00365 0.00152 D1 0.00329 0.00039 0.00227 -0.02174 0.00048 D2 -0.00107 -0.00066 -0.00165 0.02263 -0.00047 D3 -0.01068 -0.00083 0.00100 0.00863 0.00013 D4 0.02210 0.00166 0.00008 -0.03295 -0.00463 D5 0.00156 0.00263 -0.00042 -0.00016 0.00067 D6 -0.00008 0.00041 -0.01956 0.01296 -0.02672 D7 -0.04669 -0.00076 0.01913 0.04349 0.02931 D8 0.00078 0.00003 0.00748 -0.02212 -0.00428 D9 0.01078 0.00014 -0.01270 -0.00528 -0.01452 D10 -0.00077 0.00008 -0.00012 0.00031 0.00064 D11 -0.00009 0.00054 -0.00046 0.05204 -0.00064 D12 0.00106 0.00006 0.00054 0.00186 -0.00150 D13 -0.00095 0.00035 0.00022 0.00800 -0.00177 B11 B12 B13 B14 B15 B11 0.31672 B12 0.00465 0.38658 B13 0.01722 0.00743 0.73092 B14 -0.00046 0.00126 0.00611 0.39334 B15 -0.00002 -0.00014 0.00537 0.00327 0.40335 A1 0.00012 0.00022 -0.00022 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00100 -0.00007 -0.00004 A3 -0.00261 -0.00044 -0.00163 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00076 -0.00020 -0.00009 A5 -0.00881 -0.00124 0.00580 -0.00058 0.00038 A6 0.00020 -0.00002 -0.00072 -0.00016 0.00003 A7 0.05287 0.00316 0.00640 0.00319 -0.00118 A8 -0.03326 -0.00419 -0.00742 -0.00142 -0.01050 A9 -0.02705 -0.00227 0.00318 0.00033 -0.00146 A10 0.00898 -0.00043 -0.01193 0.00053 -0.00904 A11 0.03543 -0.00405 -0.04245 0.00174 -0.00511 A12 0.06193 -0.02508 0.00488 0.00816 -0.01505 A13 0.00537 -0.00223 0.04018 0.00085 -0.02161 A14 -0.00127 0.00540 0.04167 -0.02273 -0.00015 D1 -0.00187 -0.00056 -0.00075 -0.00019 -0.00043 D2 0.00175 0.00061 0.00101 0.00010 0.00011 D3 0.00105 0.00039 -0.00095 0.00038 0.00029 D4 0.00477 -0.00073 0.00110 -0.00032 0.00040 D5 -0.00045 -0.00008 0.00049 -0.00012 0.00048 D6 0.04806 -0.00200 0.00991 0.00193 0.00040 D7 -0.05507 0.00250 -0.00908 -0.00106 -0.00437 D8 0.03471 0.00387 -0.00158 -0.00083 0.00182 D9 -0.00155 -0.00533 0.01739 0.00290 -0.00607 D10 0.00622 -0.00323 -0.00300 0.00060 -0.00141 D11 0.01997 0.00219 0.01145 0.00076 -0.01261 D12 0.00118 -0.00023 0.00016 0.00043 -0.00055 D13 0.00707 -0.00039 0.00097 0.00005 -0.00620 A1 A2 A3 A4 A5 A1 0.26963 A2 0.00076 0.27399 A3 0.00583 0.03348 0.27978 A4 0.11808 0.00119 -0.00091 0.27653 A5 -0.17337 0.19657 -0.07503 0.14726 2.49819 A6 -0.00344 -0.02003 0.00653 0.01813 -0.27361 A7 -0.00064 -0.00023 -0.00774 -0.00018 -0.01217 A8 0.00070 0.02780 0.07597 0.01318 0.02657 A9 0.00018 -0.00784 0.00634 -0.00045 -0.01146 A10 0.00011 0.00740 -0.02326 0.01569 -0.06653 A11 0.00012 -0.00092 0.00014 0.00030 -0.00299 A12 0.00104 -0.00098 -0.00251 0.00002 -0.00936 A13 0.00043 -0.00004 -0.00062 -0.00007 -0.00154 A14 -0.00019 -0.00002 -0.00010 -0.00051 0.00059 D1 0.00406 -0.07868 -0.00372 0.00619 -0.01718 D2 0.00133 0.07724 0.00127 0.00080 0.00416 D3 -0.00462 -0.00215 -0.00275 -0.00589 -0.00138 D4 0.00048 0.09268 -0.02684 -0.00099 0.11398 D5 -0.00509 -0.00072 0.00076 0.00092 0.00933 D6 -0.00010 -0.00215 0.00200 -0.00014 0.00373 D7 -0.00208 -0.02157 0.09364 0.01541 -0.07690 D8 -0.00004 0.00271 -0.00006 -0.00017 -0.00047 D9 -0.00277 0.00431 -0.00474 0.00166 0.00359 D10 -0.00043 0.00007 -0.00092 -0.00029 -0.00033 D11 -0.00066 0.00010 -0.00070 0.00326 -0.01613 D12 -0.00003 0.00024 -0.00184 0.00076 0.00112 D13 -0.00010 -0.00053 -0.00163 -0.00025 0.00332 A6 A7 A8 A9 A10 A6 0.29784 A7 0.00216 3.57687 A8 -0.00220 -3.61844 4.45445 A9 -0.00133 -0.07343 0.05367 0.27097 A10 -0.00016 -0.09894 0.49975 0.04824 0.78295 A11 0.00018 -0.00912 0.00752 -0.01302 -0.00932 A12 -0.00132 0.04706 0.04044 0.00795 0.05857 A13 0.00000 0.00644 -0.00671 0.00030 -0.00014 A14 -0.00026 -0.00349 0.01650 0.00013 0.01037 D1 0.00016 -0.00820 0.06528 0.00392 -0.01493 D2 0.00042 0.00672 -0.05643 -0.00415 0.01508 D3 0.00090 -0.00313 0.04504 0.00073 0.04082 D4 -0.01009 0.00016 -0.00973 -0.03321 -0.01725 D5 -0.00638 0.00036 -0.00953 0.00072 -0.00324 D6 -0.00183 -0.02741 0.03280 0.09013 -0.10689 D7 -0.00068 0.02676 0.15784 -0.06172 0.25131 D8 0.00057 -0.13727 0.14547 -0.01214 -0.06892 D9 0.00048 0.15639 -0.24503 0.07392 -0.08908 D10 0.00003 -0.00386 0.00687 -0.00488 0.00722 D11 -0.00024 -0.00898 0.18105 -0.00096 0.17409 D12 0.00030 -0.00536 0.00444 0.00247 0.01775 D13 0.00009 -0.00399 0.03786 0.00309 0.03949 A11 A12 A13 A14 D1 A11 0.29678 A12 0.15315 0.40447 A13 0.00323 0.02536 0.27209 A14 -0.01824 -0.01331 0.11928 0.27672 D1 -0.00148 -0.00061 -0.00026 0.00044 0.15474 D2 0.00131 0.00035 0.00034 -0.00002 -0.12657 D3 -0.00002 -0.00106 -0.00015 -0.00021 -0.00997 D4 0.00026 0.00174 0.00030 0.00029 -0.07635 D5 0.00010 -0.00089 0.00040 0.00027 0.01725 D6 -0.00667 0.03481 0.00642 0.00043 -0.00039 D7 0.00569 -0.02254 -0.00783 0.00096 0.07861 D8 0.01619 -0.00064 0.00037 0.00134 0.00148 D9 -0.02343 0.02849 0.00153 -0.00043 0.00072 D10 0.01340 0.01425 0.00022 0.00032 -0.00020 D11 -0.00790 0.05425 -0.00219 0.01226 0.00186 D12 0.00349 0.00055 -0.00364 -0.00044 -0.00080 D13 0.00470 0.01507 0.00054 0.00389 -0.00112 D2 D3 D4 D5 D6 D2 0.12615 D3 0.00002 0.13896 D4 0.05709 -0.13218 0.40809 D5 -0.00016 0.04888 -0.06920 0.09555 D6 0.00029 -0.00024 0.00068 0.00076 0.49995 D7 -0.07791 0.04469 -0.27238 -0.00275 -0.50364 D8 -0.00140 -0.00043 -0.00111 0.00000 0.15712 D9 -0.00063 0.01381 -0.01672 -0.00104 0.18056 D10 0.00025 -0.00071 0.00149 -0.00065 -0.00133 D11 -0.00140 0.01658 -0.01706 -0.00199 0.00255 D12 0.00119 -0.00028 0.00146 -0.00018 -0.00617 D13 0.00100 -0.00048 0.00112 0.00060 -0.00219 D7 D8 D9 D10 D11 D7 0.88596 D8 -0.15488 0.24092 D9 -0.15970 -0.12506 0.28592 D10 0.00302 0.00193 -0.00157 0.10271 D11 0.07741 0.00509 0.01513 -0.09690 0.22597 D12 0.00501 -0.00204 -0.00154 -0.03219 0.03247 D13 0.01445 -0.00097 0.01100 -0.04254 0.07968 D12 D13 D12 0.08959 D13 -0.01479 0.09971 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 109.10767 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68773 0.00006 -0.00031 0.00141 0.00110 4.68883 B2 2.03163 -0.00081 -0.00005 -0.00173 -0.00178 2.02984 B3 2.04805 -0.00015 -0.00002 -0.00032 -0.00034 2.04771 B4 2.04814 0.00004 -0.00001 0.00018 0.00016 2.04830 B5 2.02378 0.00026 -0.00001 0.00063 0.00062 2.02441 B6 2.48866 0.00003 0.00003 -0.00001 0.00002 2.48869 B7 2.03470 -0.00064 -0.00005 -0.00136 -0.00141 2.03329 B8 4.12636 0.00014 0.00036 -0.00115 -0.00078 4.12558 B9 2.98240 -0.00006 0.00044 -0.00183 -0.00139 2.98101 B10 2.04832 -0.00026 -0.00003 -0.00056 -0.00058 2.04773 B11 2.84338 0.00000 -0.00010 0.00047 0.00036 2.84375 B12 2.03478 -0.00067 -0.00005 -0.00143 -0.00149 2.03330 B13 2.48868 0.00003 0.00003 -0.00003 0.00000 2.48869 B14 2.03117 -0.00063 -0.00005 -0.00133 -0.00138 2.02979 B15 2.02380 0.00025 -0.00001 0.00062 0.00061 2.02441 A1 2.65642 0.00003 0.00001 0.00002 0.00003 2.65645 A2 1.56118 0.00001 0.00027 -0.00109 -0.00081 1.56037 A3 2.36000 -0.00001 0.00053 -0.00220 -0.00167 2.35834 A4 1.59820 -0.00002 0.00000 -0.00008 -0.00009 1.59811 A5 0.53403 -0.00001 0.00009 -0.00038 -0.00029 0.53374 A6 2.09243 -0.00001 0.00000 -0.00006 -0.00006 2.09238 A7 2.39874 0.00014 -0.00031 0.00135 0.00104 2.39978 A8 1.90984 -0.00004 -0.00026 0.00105 0.00079 1.91063 A9 1.89400 0.00001 -0.00008 0.00035 0.00027 1.89427 A10 1.90982 0.00003 -0.00026 0.00107 0.00080 1.91062 A11 2.03633 0.00002 0.00006 -0.00019 -0.00013 2.03620 A12 2.14577 0.00000 -0.00019 0.00076 0.00057 2.14634 A13 2.13042 0.00001 0.00004 -0.00011 -0.00008 2.13034 A14 2.12821 -0.00003 0.00001 -0.00015 -0.00013 2.12808 D1 2.76279 -0.00001 0.00102 -0.00415 -0.00313 2.75966 D2 0.74668 -0.00001 0.00037 -0.00153 -0.00116 0.74553 D3 -0.50223 -0.00002 0.00023 -0.00097 -0.00074 -0.50297 D4 2.52400 0.00001 -0.00083 0.00339 0.00256 2.52655 D5 2.99612 0.00001 -0.00107 0.00438 0.00331 2.99943 D6 1.40756 0.00000 -0.00156 0.00639 0.00483 1.41239 D7 1.41953 0.00001 -0.00115 0.00472 0.00357 1.42311 D8 1.11031 0.00001 0.00057 -0.00236 -0.00179 1.10852 D9 -1.00104 0.00001 0.00064 -0.00272 -0.00208 -1.00311 D10 -1.58094 0.00000 -0.00011 0.00048 0.00037 -1.58056 D11 1.41953 0.00001 -0.00115 0.00474 0.00359 1.42312 D12 -3.01111 -0.00002 0.00100 -0.00408 -0.00309 -3.01420 D13 0.13599 -0.00002 0.00125 -0.00516 -0.00391 0.13209 Item Value Threshold Pt 42 Converged? Maximum Force 0.000811 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.004830 0.001800 NO RMS Displacement 0.001768 0.001200 NO Predicted change in energy=-6.844305D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.481221( 1) 3 3 H 2 1.074147( 2) 1 152.204( 16) 4 4 H 1 1.083599( 3) 2 89.402( 17) 3 158.117( 30) 0 5 5 H 1 1.083913( 4) 2 135.123( 18) 3 42.716( 31) 0 6 6 H 2 1.071269( 5) 1 91.565( 19) 4 -28.818( 32) 0 7 7 C 2 1.316957( 6) 1 30.581( 20) 4 144.761( 33) 0 8 8 H 7 1.075971( 7) 2 119.884( 21) 1 171.854( 34) 0 9 9 H 1 2.183163( 8) 7 137.497( 22) 2 80.924( 35) 0 10 10 C 1 1.577483( 9) 7 109.471( 23) 2 81.538( 36) 0 11 11 H 10 1.083614( 10) 1 108.534( 24) 7 63.513( 37) 0 12 12 C 10 1.504846( 11) 1 109.470( 25) 7 -57.474( 38) 0 13 13 H 12 1.075975( 12) 10 116.665( 26) 1 -90.560( 39) 0 14 14 C 12 1.316955( 13) 10 122.976( 27) 1 81.539( 40) 0 15 15 H 14 1.074119( 14) 12 122.060( 28) 10 -172.701( 41) 0 16 16 H 14 1.071270( 15) 12 121.930( 29) 10 7.568( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.481221 3 1 0 0.500909 0.000000 3.431423 4 1 0 -1.005468 -0.403848 0.011300 5 1 0 0.561920 -0.518807 -0.768084 6 1 0 -1.063034 0.129306 2.510480 7 6 0 0.651889 -0.154775 1.347440 8 1 0 1.721332 -0.272832 1.355737 9 1 0 -0.563477 1.630811 -1.337592 10 6 0 -0.078630 1.530638 -0.373383 11 1 0 0.930332 1.915574 -0.463051 12 6 0 -0.838047 2.269287 0.695377 13 1 0 -1.901805 2.356425 0.559193 14 6 0 -0.286808 2.661519 1.825271 15 1 0 -0.865447 3.084486 2.625276 16 1 0 0.767189 2.581318 1.999280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.481221 0.000000 3 H 3.467790 1.074147 0.000000 4 H 1.083599 2.697141 3.758923 0.000000 5 H 1.083913 3.338098 4.231872 1.754241 0.000000 6 H 2.729335 1.071269 1.819553 2.556064 3.716114 7 C 1.504829 1.316957 2.095169 2.143395 2.148501 8 H 2.208040 2.074641 2.423292 3.043043 2.432150 9 H 2.183163 4.190511 5.151306 2.480867 2.492332 10 C 1.577483 3.240031 4.141891 2.179277 2.183191 11 H 2.179302 3.633687 4.361279 3.058112 2.480924 12 C 2.517049 3.006863 3.798475 2.764352 3.446026 13 H 3.079334 3.586613 4.424418 2.953425 4.012302 14 C 3.239993 2.756123 3.206852 3.633654 4.190502 15 H 4.141875 3.206837 3.468552 4.361301 5.151310 16 H 3.353938 2.735699 2.963974 4.000699 4.160675 6 7 8 9 10 6 H 0.000000 7 C 2.091489 0.000000 8 H 3.041026 1.075971 0.000000 9 H 4.160736 3.445987 4.012259 0.000000 10 C 3.354019 2.517044 3.079321 1.083887 0.000000 11 H 4.000768 2.764373 2.953437 1.754245 1.083614 12 C 2.815091 2.919105 3.667268 2.148488 1.504846 13 H 3.077518 3.667263 4.546932 2.432166 2.208074 14 C 2.735715 3.006823 3.586572 3.338054 2.481191 15 H 2.964001 3.798419 4.424334 4.231864 3.467777 16 H 3.102161 2.815030 3.077451 3.716026 2.729261 11 12 13 14 15 11 H 0.000000 12 C 2.143416 0.000000 13 H 3.043080 1.075975 0.000000 14 C 2.697088 1.316955 2.074669 0.000000 15 H 3.758848 2.095188 2.423388 1.074119 0.000000 16 H 2.555955 2.091485 3.041045 1.071270 1.819491 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2036 C2-C1-H4= 89.4025 C2-C1-H5=135.1229 H4-C1-H5=108.0617 C1-C2-H6= 91.565 H3-C2-H6=116.0137 C1-C2-C7= 30.5811 H3-C2-C7=122.0553 H6-C2-C7=121.9305 C2-C7-H8=119.8843 C2-C1-H9=127.7839 H4-C1-H9= 92.5962 H5-C1-H9= 93.2783 C2-C1-C10=103.6916 H4-C1-C10=108.5325 H5-C1-C10=108.8167 H9-C1-C10= 28.0306 C1-C10-H11=108.5335 C1-C10-C12=109.4705 H11-C10-C12=110.7497 C10-C12-H13=116.6654 C10-C12-C14=122.9763 H13-C12-C14=119.8868 C12-C14-H15=122.0596 C12-C14-H16=121.9301 H15-C14-H16=116.0098 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759801 1.217084 0.211489 2 6 0 -1.345792 -1.192440 0.296736 3 1 0 -1.728277 -2.093539 -0.145436 4 1 0 -0.816320 1.257451 1.292860 5 1 0 -1.232536 2.109026 -0.183265 6 1 0 -0.898395 -1.297137 1.264461 7 6 0 -1.425993 -0.026924 -0.311141 8 1 0 -1.873943 0.038941 -1.287213 9 1 0 1.232700 2.108906 0.183244 10 6 0 0.759913 1.217021 -0.211503 11 1 0 0.816455 1.257348 -1.292889 12 6 0 1.426005 -0.027040 0.311177 13 1 0 1.873950 0.038789 1.287257 14 6 0 1.345676 -1.192527 -0.296737 15 1 0 1.728067 -2.093695 0.145311 16 1 0 0.898255 -1.297139 -1.264462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6106298 3.5891401 2.3039919 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6935871803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.677029330 A.U. after 13 cycles Convg = 0.2154D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.59D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001061896 0.001162095 0.001172530 2 6 0.003163540 -0.012511414 0.002479637 3 1 0.000345747 -0.001865950 0.000055547 4 1 -0.000118065 0.000199154 0.000234671 5 1 -0.000269274 -0.000006187 0.000023400 6 1 0.000256589 -0.000792261 0.000413683 7 6 0.001025620 -0.002935881 0.000130706 8 1 0.000004335 -0.000417875 -0.000212326 9 1 0.000260707 0.000023968 0.000022683 10 6 0.000942096 -0.000474822 0.001675996 11 1 0.000083177 -0.000072281 0.000308925 12 6 -0.000963542 0.002645983 -0.001311303 13 1 0.000026330 0.000276201 -0.000378187 14 6 -0.003091287 0.012198309 -0.003777316 15 1 -0.000330425 0.001683660 -0.000818361 16 1 -0.000273652 0.000887301 -0.000020286 ------------------------------------------------------------------- Cartesian Forces: Max 0.012511414 RMS 0.002821682 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009379( 1) 3 H 2 0.000210( 2) 1 -0.000568( 16) 4 H 1 0.000038( 3) 2 -0.000480( 17) 3 -0.002037( 30) 0 5 H 1 -0.000153( 4) 2 0.000247( 18) 3 0.000271( 31) 0 6 H 2 -0.000339( 5) 1 0.000857( 19) 4 0.001529( 32) 0 7 C 2 -0.011294( 6) 1 -0.016539( 20) 4 0.000976( 33) 0 8 H 7 0.000049( 7) 2 0.000492( 21) 1 0.000702( 34) 0 9 H 1 -0.000063( 8) 7 -0.000514( 22) 2 0.000620( 35) 0 10 C 1 0.017838( 9) 7 0.075961( 23) 2 0.027918( 36) 0 11 H 10 0.000026( 10) 1 -0.000336( 24) 7 -0.000549( 37) 0 12 C 10 0.006543( 11) 1 0.075356( 25) 7 -0.018573( 38) 0 13 H 12 0.000044( 12) 10 -0.000378( 26) 1 -0.000778( 39) 0 14 C 12 -0.001108( 13) 10 0.021294( 27) 1 0.030157( 40) 0 15 H 14 0.000231( 14) 12 -0.001106( 28) 10 -0.003107( 41) 0 16 H 14 -0.000339( 15) 12 0.000743( 29) 10 0.001345( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.075960646 RMS 0.018779463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 5 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28463 B2 0.00100 0.39497 B3 0.00150 -0.00009 0.37176 B4 0.00692 0.00028 0.00406 0.37139 B5 -0.00183 0.00327 0.00067 -0.00015 0.40258 B6 -0.18111 0.00370 0.00426 -0.00721 0.00884 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00083 0.00010 0.00043 0.00059 0.00010 B9 0.02833 0.00051 0.00577 0.00502 -0.00302 B10 0.00002 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00518 0.00007 0.00020 -0.00066 0.00065 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00319 -0.00018 0.00035 -0.00008 0.00157 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00068 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00879 0.00080 0.00093 0.00108 -0.02134 A2 0.00960 -0.00093 -0.00365 -0.01616 0.00222 A3 0.07957 0.00214 -0.00683 0.00072 -0.00016 A4 0.00002 -0.02263 0.00137 -0.00060 -0.00061 A5 0.42579 -0.03502 0.02892 -0.00784 0.03620 A6 -0.00665 -0.00181 -0.00398 0.00117 0.00528 A7 -0.00692 -0.00027 0.00304 0.00283 -0.00052 A8 0.07030 0.00165 -0.01159 -0.01221 -0.00736 A9 -0.00197 0.00014 0.00398 -0.00065 -0.00024 A10 0.02761 0.00196 -0.00311 0.00572 -0.01145 A11 0.00020 0.00013 0.00110 -0.00012 0.00004 A12 -0.00065 0.00057 -0.00003 0.00035 0.00079 A13 0.00016 -0.00005 0.00006 0.00003 -0.00011 A14 0.00030 -0.00022 -0.00023 0.00004 -0.00010 D1 -0.00358 0.00037 0.01380 0.00396 -0.00210 D2 0.00449 -0.00009 -0.01457 -0.00415 0.00040 D3 0.00965 0.00160 -0.00218 -0.00054 -0.00711 D4 -0.00491 -0.00208 -0.00762 0.01109 0.01015 D5 -0.00307 -0.00036 -0.00016 0.00058 0.00074 D6 -0.00010 -0.00006 -0.00063 -0.00002 -0.00016 D7 0.04455 0.00186 0.01333 -0.01424 -0.01446 D8 -0.00148 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00075 0.00069 -0.00158 0.00062 -0.00443 D10 0.00044 0.00014 -0.00057 0.00025 -0.00049 D11 0.00082 0.00081 -0.00098 -0.00033 -0.00299 D12 -0.00044 -0.00015 0.00001 0.00039 -0.00058 D13 0.00059 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85547 B7 0.01250 0.38840 B8 -0.00006 0.00037 0.22505 B9 -0.02931 0.00033 -0.10914 0.34009 B10 0.00053 0.00040 -0.00040 0.00913 0.37173 B11 0.00709 -0.00019 -0.00547 0.03951 0.00497 B12 -0.00012 -0.00005 0.00090 0.00036 -0.00028 B13 -0.00206 -0.00003 -0.00041 -0.00522 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00104 0.00006 0.00006 -0.00307 0.00067 A1 0.02904 -0.00217 0.00010 -0.00043 0.00006 A2 0.02767 0.00451 0.00046 -0.01023 -0.00033 A3 -0.09249 -0.00109 0.00198 -0.03041 0.00005 A4 0.04078 0.00535 0.00011 0.00454 -0.00022 A5 -0.14360 0.05035 0.00012 0.01923 0.00167 A6 0.01382 0.00450 -0.00040 0.00021 -0.00100 A7 0.00146 -0.00112 0.63452 -0.19753 0.02540 A8 -0.06725 0.00255 -0.61680 0.31841 -0.03053 A9 0.00022 0.00091 0.00359 0.03105 -0.00297 A10 -0.02995 -0.00013 0.00680 0.16727 -0.00882 A11 0.00010 0.00001 0.00054 -0.00118 0.00392 A12 0.00116 0.00061 -0.00255 0.03933 -0.00481 A13 -0.00033 0.00024 -0.00002 0.00093 0.00069 A14 -0.00080 0.00029 0.00003 0.00358 0.00152 D1 0.00342 0.00039 0.00228 -0.02175 0.00048 D2 -0.00126 -0.00066 -0.00166 0.02263 -0.00047 D3 -0.01037 -0.00081 0.00100 0.00833 0.00013 D4 0.02179 0.00161 0.00006 -0.03262 -0.00463 D5 0.00156 0.00259 -0.00042 -0.00014 0.00067 D6 -0.00011 0.00041 -0.01845 0.01261 -0.02662 D7 -0.04618 -0.00075 0.01805 0.04236 0.02922 D8 0.00079 0.00003 0.00747 -0.02212 -0.00429 D9 0.01087 0.00013 -0.01271 -0.00503 -0.01450 D10 -0.00074 0.00008 -0.00014 0.00031 0.00064 D11 -0.00013 0.00054 -0.00047 0.05065 -0.00064 D12 0.00101 0.00006 0.00054 0.00184 -0.00149 D13 -0.00087 0.00034 0.00022 0.00773 -0.00177 B11 B12 B13 B14 B15 B11 0.31651 B12 0.00464 0.38839 B13 0.01711 0.00742 0.73100 B14 -0.00046 0.00126 0.00610 0.39503 B15 -0.00002 -0.00014 0.00541 0.00327 0.40258 A1 0.00012 0.00022 -0.00019 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00098 -0.00007 -0.00004 A3 -0.00262 -0.00044 -0.00164 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00074 -0.00020 -0.00009 A5 -0.00872 -0.00124 0.00576 -0.00058 0.00037 A6 0.00020 -0.00002 -0.00072 -0.00015 0.00003 A7 0.05271 0.00316 0.00635 0.00318 -0.00118 A8 -0.03354 -0.00419 -0.00758 -0.00141 -0.01037 A9 -0.02707 -0.00227 0.00316 0.00033 -0.00146 A10 0.00869 -0.00041 -0.01197 0.00056 -0.00896 A11 0.03548 -0.00407 -0.04246 0.00174 -0.00512 A12 0.06175 -0.02507 0.00472 0.00817 -0.01500 A13 0.00534 -0.00223 0.04020 0.00087 -0.02164 A14 -0.00129 0.00539 0.04167 -0.02269 -0.00014 D1 -0.00188 -0.00056 -0.00077 -0.00018 -0.00043 D2 0.00176 0.00061 0.00100 0.00010 0.00010 D3 0.00103 0.00039 -0.00087 0.00038 0.00029 D4 0.00477 -0.00072 0.00106 -0.00032 0.00040 D5 -0.00044 -0.00008 0.00048 -0.00012 0.00048 D6 0.04808 -0.00200 0.00987 0.00192 0.00040 D7 -0.05503 0.00249 -0.00914 -0.00104 -0.00432 D8 0.03471 0.00386 -0.00158 -0.00083 0.00182 D9 -0.00164 -0.00533 0.01732 0.00290 -0.00597 D10 0.00620 -0.00318 -0.00293 0.00059 -0.00139 D11 0.01958 0.00214 0.01120 0.00078 -0.01241 D12 0.00123 -0.00022 0.00019 0.00041 -0.00055 D13 0.00695 -0.00038 0.00100 0.00007 -0.00606 A1 A2 A3 A4 A5 A1 0.26981 A2 0.00074 0.27409 A3 0.00581 0.03311 0.27999 A4 0.11812 0.00120 -0.00091 0.27659 A5 -0.17355 0.19711 -0.07499 0.14744 2.49919 A6 -0.00345 -0.02005 0.00653 0.01814 -0.27386 A7 -0.00065 -0.00026 -0.00775 -0.00018 -0.01223 A8 0.00069 0.02801 0.07618 0.01285 0.02791 A9 0.00018 -0.00789 0.00634 -0.00045 -0.01145 A10 0.00005 0.00736 -0.02331 0.01530 -0.06498 A11 0.00012 -0.00092 0.00013 0.00030 -0.00298 A12 0.00103 -0.00098 -0.00252 0.00002 -0.00917 A13 0.00042 -0.00004 -0.00063 -0.00007 -0.00152 A14 -0.00018 -0.00002 -0.00010 -0.00050 0.00060 D1 0.00398 -0.07874 -0.00374 0.00605 -0.01674 D2 0.00134 0.07730 0.00126 0.00080 0.00405 D3 -0.00460 -0.00215 -0.00277 -0.00580 -0.00115 D4 0.00054 0.09280 -0.02663 -0.00094 0.11326 D5 -0.00498 -0.00074 0.00075 0.00088 0.00877 D6 -0.00011 -0.00215 0.00199 -0.00014 0.00371 D7 -0.00212 -0.02191 0.09398 0.01501 -0.07573 D8 -0.00004 0.00272 -0.00007 -0.00017 -0.00047 D9 -0.00274 0.00428 -0.00476 0.00154 0.00376 D10 -0.00043 0.00007 -0.00092 -0.00030 -0.00029 D11 -0.00067 0.00009 -0.00069 0.00313 -0.01567 D12 -0.00003 0.00024 -0.00185 0.00074 0.00109 D13 -0.00010 -0.00052 -0.00164 -0.00025 0.00329 A6 A7 A8 A9 A10 A6 0.29796 A7 0.00216 3.56949 A8 -0.00216 -3.61099 4.43568 A9 -0.00132 -0.07378 0.05392 0.27115 A10 -0.00012 -0.09863 0.48914 0.04838 0.77186 A11 0.00018 -0.00909 0.00748 -0.01303 -0.00933 A12 -0.00129 0.04683 0.03872 0.00797 0.05720 A13 -0.00001 0.00642 -0.00675 0.00031 -0.00020 A14 -0.00026 -0.00350 0.01629 0.00013 0.01021 D1 0.00013 -0.00820 0.06528 0.00392 -0.01496 D2 0.00043 0.00672 -0.05635 -0.00414 0.01511 D3 0.00089 -0.00313 0.04387 0.00072 0.03944 D4 -0.01000 0.00018 -0.00859 -0.03318 -0.01589 D5 -0.00614 0.00036 -0.00941 0.00073 -0.00314 D6 -0.00182 -0.02287 0.02759 0.08988 -0.10688 D7 -0.00068 0.02223 0.15778 -0.06145 0.24628 D8 0.00057 -0.13792 0.14585 -0.01219 -0.06903 D9 0.00046 0.15580 -0.24439 0.07398 -0.08877 D10 0.00003 -0.00382 0.00673 -0.00485 0.00710 D11 -0.00023 -0.00890 0.17608 -0.00091 0.16902 D12 0.00029 -0.00539 0.00450 0.00246 0.01790 D13 0.00009 -0.00400 0.03667 0.00308 0.03847 A11 A12 A13 A14 D1 A11 0.29691 A12 0.15329 0.40413 A13 0.00325 0.02530 0.27215 A14 -0.01824 -0.01337 0.11926 0.27677 D1 -0.00148 -0.00062 -0.00027 0.00043 0.15518 D2 0.00131 0.00037 0.00034 -0.00002 -0.12705 D3 -0.00002 -0.00106 -0.00015 -0.00022 -0.00996 D4 0.00026 0.00174 0.00031 0.00031 -0.07642 D5 0.00010 -0.00085 0.00040 0.00028 0.01726 D6 -0.00667 0.03475 0.00641 0.00042 -0.00039 D7 0.00569 -0.02286 -0.00784 0.00091 0.07864 D8 0.01619 -0.00065 0.00037 0.00134 0.00148 D9 -0.02342 0.02813 0.00155 -0.00050 0.00071 D10 0.01318 0.01396 0.00022 0.00031 -0.00019 D11 -0.00768 0.05283 -0.00224 0.01206 0.00185 D12 0.00342 0.00068 -0.00351 -0.00038 -0.00081 D13 0.00459 0.01470 0.00041 0.00376 -0.00112 D2 D3 D4 D5 D6 D2 0.12662 D3 0.00001 0.13844 D4 0.05720 -0.13165 0.40732 D5 -0.00015 0.04894 -0.06927 0.09564 D6 0.00029 -0.00025 0.00071 0.00077 0.49906 D7 -0.07793 0.04333 -0.27103 -0.00267 -0.50273 D8 -0.00140 -0.00043 -0.00113 0.00001 0.15663 D9 -0.00065 0.01331 -0.01620 -0.00103 0.18059 D10 0.00024 -0.00071 0.00149 -0.00063 -0.00131 D11 -0.00140 0.01599 -0.01648 -0.00193 0.00259 D12 0.00119 -0.00029 0.00148 -0.00017 -0.00620 D13 0.00100 -0.00047 0.00112 0.00060 -0.00221 D7 D8 D9 D10 D11 D7 0.88117 D8 -0.15438 0.24089 D9 -0.16089 -0.12504 0.28576 D10 0.00293 0.00190 -0.00152 0.10280 D11 0.07478 0.00504 0.01405 -0.09710 0.22231 D12 0.00502 -0.00203 -0.00163 -0.03222 0.03252 D13 0.01396 -0.00098 0.01056 -0.04261 0.07856 D12 D13 D12 0.08955 D13 -0.01481 0.09936 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 87.11516 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68883 0.00000 -0.00132 -0.00525 -0.00657 4.68226 B2 2.02984 -0.00001 0.00040 0.04616 0.04657 2.07641 B3 2.04771 0.00000 0.00006 0.00906 0.00912 2.05682 B4 2.04830 0.00000 -0.00009 -0.00282 -0.00291 2.04539 B5 2.02441 0.00001 -0.00023 -0.01432 -0.01455 2.00985 B6 2.48869 -0.00002 0.00009 -0.00200 -0.00191 2.48678 B7 2.03329 0.00000 0.00029 0.03677 0.03706 2.07035 B8 4.12558 0.00000 0.00138 -0.00575 -0.00437 4.12121 B9 2.98101 -0.00001 0.00182 0.00470 0.00652 2.98753 B10 2.04773 0.00000 0.00011 0.01534 0.01545 2.06318 B11 2.84375 -0.00001 -0.00043 -0.00082 -0.00125 2.84249 B12 2.03330 0.00000 0.00031 0.03871 0.03902 2.07232 B13 2.48869 -0.00002 0.00010 -0.00164 -0.00154 2.48714 B14 2.02979 -0.00001 0.00030 0.03574 0.03604 2.06583 B15 2.02441 0.00001 -0.00023 -0.01398 -0.01420 2.01021 A1 2.65645 0.00001 0.00003 -0.00156 -0.00153 2.65492 A2 1.56037 0.00000 0.00110 -0.00071 0.00039 1.56075 A3 2.35834 0.00000 0.00218 0.00175 0.00393 2.36227 A4 1.59811 0.00000 0.00001 0.00182 0.00183 1.59994 A5 0.53374 -0.00001 0.00039 0.00118 0.00156 0.53530 A6 2.09238 0.00000 0.00004 0.00151 0.00155 2.09393 A7 2.39978 0.00001 -0.00131 -0.00320 -0.00451 2.39527 A8 1.91063 0.00001 -0.00107 -0.00084 -0.00191 1.90872 A9 1.89427 -0.00001 -0.00033 -0.00026 -0.00059 1.89368 A10 1.91062 0.00001 -0.00107 -0.00121 -0.00229 1.90833 A11 2.03620 -0.00001 0.00024 -0.00052 -0.00028 2.03591 A12 2.14634 0.00002 -0.00079 -0.00155 -0.00234 2.14400 A13 2.13034 0.00001 0.00014 -0.00092 -0.00078 2.12956 A14 2.12808 -0.00001 0.00009 0.00221 0.00230 2.13038 D1 2.75966 -0.00001 0.00419 0.00958 0.01377 2.77343 D2 0.74553 0.00000 0.00156 0.00839 0.00996 0.75548 D3 -0.50297 0.00000 0.00097 0.00644 0.00741 -0.49556 D4 2.52655 0.00000 -0.00338 0.00170 -0.00168 2.52488 D5 2.99943 0.00000 -0.00438 -0.00390 -0.00828 2.99114 D6 1.41239 -0.00001 -0.00634 0.00421 -0.00213 1.41026 D7 1.42311 -0.00002 -0.00469 0.00104 -0.00365 1.41945 D8 1.10852 0.00001 0.00232 -0.00475 -0.00243 1.10608 D9 -1.00311 0.00004 0.00262 -0.00369 -0.00107 -1.00419 D10 -1.58056 -0.00001 -0.00043 0.00444 0.00401 -1.57655 D11 1.42312 -0.00002 -0.00470 0.00067 -0.00403 1.41909 D12 -3.01420 0.00000 0.00409 0.00409 0.00818 -3.00602 D13 0.13209 0.00000 0.00514 0.00571 0.01086 0.14294 Item Value Threshold Pt 42 Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.046565 0.001800 NO RMS Displacement 0.013752 0.001200 NO Predicted change in energy=-1.435887D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.477745( 1) 3 3 H 2 1.098788( 2) 1 152.116( 16) 4 4 H 1 1.088424( 3) 2 89.425( 17) 3 158.906( 30) 0 5 5 H 1 1.082372( 4) 2 135.348( 18) 3 43.286( 31) 0 6 6 H 2 1.063569( 5) 1 91.670( 19) 4 -28.394( 32) 0 7 7 C 2 1.315947( 6) 1 30.671( 20) 4 144.665( 33) 0 8 8 H 7 1.095583( 7) 2 119.973( 21) 1 171.380( 34) 0 9 9 H 1 2.180848( 8) 7 137.239( 22) 2 80.802( 35) 0 10 10 C 1 1.580933( 9) 7 109.362( 23) 2 81.329( 36) 0 11 11 H 10 1.091790( 10) 1 108.500( 24) 7 63.374( 37) 0 12 12 C 10 1.504183( 11) 1 109.339( 25) 7 -57.536( 38) 0 13 13 H 12 1.096623( 12) 10 116.649( 26) 1 -90.330( 39) 0 14 14 C 12 1.316139( 13) 10 122.842( 27) 1 81.308( 40) 0 15 15 H 14 1.093189( 14) 12 122.015( 28) 10 -172.232( 41) 0 16 16 H 14 1.063755( 15) 12 122.062( 29) 10 8.190( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.477745 3 1 0 0.513888 0.000000 3.448958 4 1 0 -1.015438 -0.391705 0.010929 5 1 0 0.553736 -0.521559 -0.769989 6 1 0 -1.054501 0.135077 2.508740 7 6 0 0.650639 -0.165135 1.345881 8 1 0 1.738530 -0.294488 1.353751 9 1 0 -0.538393 1.644619 -1.327200 10 6 0 -0.059059 1.536213 -0.368659 11 1 0 0.962643 1.911112 -0.455722 12 6 0 -0.809555 2.277346 0.703742 13 1 0 -1.893152 2.376009 0.567128 14 6 0 -0.252682 2.651477 1.836058 15 1 0 -0.836705 3.077311 2.656206 16 1 0 0.793666 2.564158 2.006663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.477745 0.000000 3 H 3.487032 1.098788 0.000000 4 H 1.088424 2.696243 3.783162 0.000000 5 H 1.082372 3.335629 4.251250 1.757556 0.000000 6 H 2.724700 1.063569 1.833603 2.553054 3.710479 7 C 1.503993 1.315947 2.113978 2.146915 2.147867 8 H 2.223028 2.091070 2.444661 3.065447 2.442452 9 H 2.180848 4.179981 5.159821 2.482897 2.489088 10 C 1.580933 3.235036 4.154807 2.185319 2.184264 11 H 2.187856 3.631014 4.370384 3.071407 2.486737 12 C 2.517327 2.998127 3.804473 2.765179 3.444461 13 H 3.090482 3.588858 4.443445 2.956346 4.021324 14 C 3.235010 2.739697 3.196781 3.629581 4.184489 15 H 4.150344 3.194021 3.452883 4.366179 5.159846 16 H 3.351344 2.725203 2.955232 3.999118 4.158006 6 7 8 9 10 6 H 0.000000 7 C 2.085634 0.000000 8 H 3.052794 1.095583 0.000000 9 H 4.154457 3.440112 4.016468 0.000000 10 C 3.351643 2.517520 3.090225 1.077178 0.000000 11 H 4.001400 2.766572 2.956496 1.756019 1.091790 12 C 2.811997 2.917228 3.678258 2.144435 1.504183 13 H 3.081390 3.678959 4.575964 2.441062 2.223702 14 C 2.725378 2.998260 3.588351 3.331906 2.478323 15 H 2.953967 3.800343 4.438160 4.243716 3.482748 16 H 3.093256 2.811784 3.080734 3.706019 2.725063 11 12 13 14 15 11 H 0.000000 12 C 2.149226 0.000000 13 H 3.068863 1.096623 0.000000 14 C 2.697668 1.316139 2.092179 0.000000 15 H 3.779123 2.110165 2.443799 1.093189 0.000000 16 H 2.553109 2.085709 3.053958 1.063755 1.828482 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.1158 C2-C1-H4= 89.4247 C2-C1-H5=135.3481 H4-C1-H5=108.1205 C1-C2-H6= 91.67 H3-C2-H6=115.9725 C1-C2-C7= 30.6707 H3-C2-C7=121.9388 H6-C2-C7=122.0875 C2-C7-H8=119.9731 C2-C1-H9=127.4862 H4-C1-H9= 92.7046 H5-C1-H9= 93.2534 C2-C1-C10=103.485 H4-C1-C10=108.4932 H5-C1-C10=108.7511 H9-C1-C10= 27.8807 C1-C10-H11=108.4999 C1-C10-C12=109.3394 H11-C10-C12=110.7673 C10-C12-H13=116.6491 C10-C12-C14=122.842 H13-C12-C14=119.9794 C12-C14-H15=122.0149 C12-C14-H16=122.0618 H15-C14-H16=115.9221 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760498 1.217678 -0.214793 2 6 0 1.336977 -1.190602 -0.298938 3 1 0 1.720700 -2.113896 0.156716 4 1 0 0.812791 1.256912 -1.301253 5 1 0 1.232655 2.109197 0.177371 6 1 0 0.895813 -1.294476 -1.261103 7 6 0 1.425766 -0.026019 0.307347 8 1 0 1.880941 0.040098 1.301705 9 1 0 -1.231286 2.105008 -0.175526 10 6 0 -0.761078 1.217752 0.214340 11 1 0 -0.813652 1.256663 1.304169 12 6 0 -1.425908 -0.026488 -0.307611 13 1 0 -1.881396 0.039812 -1.302959 14 6 0 -1.336768 -1.191307 0.298583 15 1 0 -1.718214 -2.110623 -0.153543 16 1 0 -0.895275 -1.294773 1.260848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6025216 3.6008528 2.3092361 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5343572285 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.675123817 A.U. after 13 cycles Convg = 0.3545D-08 -V/T = 2.0018 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.18D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003876857 0.001480950 0.001273391 2 6 0.016537469 -0.013754672 0.018280831 3 1 -0.007705214 -0.002006950 -0.014926533 4 1 0.002988957 0.001457210 0.000177190 5 1 0.000118583 -0.000553282 -0.000658552 6 1 -0.005420383 0.000151531 0.000785575 7 6 0.014500193 -0.004371673 -0.000640518 8 1 -0.013582020 0.001245686 -0.000240031 9 1 -0.001708628 0.000545169 -0.004119108 10 6 0.007390554 -0.000187430 0.005185550 11 1 -0.005095234 -0.002084670 0.000814541 12 6 -0.014718453 0.003395188 -0.003623081 13 1 0.014159266 -0.000984185 0.001522524 14 6 -0.015643702 0.018794590 0.006067825 15 1 0.006787515 -0.003402792 -0.010923043 16 1 0.005267955 0.000275330 0.001023438 ------------------------------------------------------------------- Cartesian Forces: Max 0.018794590 RMS 0.007876665 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009920( 1) 3 H 2 -0.016797( 2) 1 -0.000354( 16) 4 H 1 -0.003311( 3) 2 -0.000433( 17) 3 -0.002411( 30) 0 5 H 1 0.000796( 4) 2 0.000269( 18) 3 0.000462( 31) 0 6 H 2 0.005416( 5) 1 0.001262( 19) 4 0.001082( 32) 0 7 C 2 -0.010937( 6) 1 -0.017975( 20) 4 0.001913( 33) 0 8 H 7 -0.013635( 7) 2 0.000351( 21) 1 0.000636( 34) 0 9 H 1 0.003340( 8) 7 0.012341( 22) 2 0.000701( 35) 0 10 C 1 0.015412( 9) 7 0.064787( 23) 2 0.028021( 36) 0 11 H 10 -0.005549( 10) 1 -0.000576( 24) 7 -0.000626( 37) 0 12 C 10 0.006747( 11) 1 0.077007( 25) 7 -0.018641( 38) 0 13 H 12 -0.014269( 12) 10 -0.000148( 26) 1 -0.000725( 39) 0 14 C 12 -0.000361( 13) 10 0.023135( 27) 1 0.030602( 40) 0 15 H 14 -0.013147( 14) 12 -0.001275( 28) 10 -0.003392( 41) 0 16 H 14 0.005323( 15) 12 0.000858( 29) 10 0.001015( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.077007334 RMS 0.018704556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 6 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28588 B2 0.00099 0.34089 B3 0.00154 -0.00009 0.36128 B4 0.00691 0.00028 0.00405 0.37491 B5 -0.00184 0.00332 0.00067 -0.00016 0.42135 B6 -0.18149 0.00422 0.00426 -0.00721 0.00845 B7 0.00018 0.00130 -0.00028 0.00119 -0.00013 B8 0.00084 0.00011 0.00043 0.00058 0.00009 B9 0.02870 0.00049 0.00572 0.00496 -0.00303 B10 -0.00001 0.00004 -0.00091 0.00082 -0.00004 B11 -0.00546 0.00006 0.00016 -0.00064 0.00066 B12 -0.00007 -0.00005 0.00042 0.00008 0.00005 B13 0.00335 -0.00019 0.00035 -0.00009 0.00157 B14 0.00010 0.00014 0.00004 0.00003 0.00019 B15 0.00069 0.00019 -0.00003 -0.00002 -0.00008 A1 0.00881 0.00043 0.00096 0.00108 -0.02020 A2 0.00948 -0.00096 -0.00367 -0.01604 0.00217 A3 0.07987 0.00222 -0.00693 0.00078 -0.00018 A4 0.00012 -0.02336 0.00137 -0.00060 0.00030 A5 0.42611 -0.03559 0.02899 -0.00796 0.03594 A6 -0.00604 -0.00179 -0.00400 0.00123 0.00523 A7 -0.00682 -0.00029 0.00296 0.00279 -0.00050 A8 0.07109 0.00154 -0.01155 -0.01213 -0.00739 A9 -0.00204 0.00014 0.00396 -0.00063 -0.00024 A10 0.02790 0.00185 -0.00321 0.00565 -0.01147 A11 0.00022 0.00014 0.00110 -0.00013 0.00005 A12 -0.00082 0.00053 -0.00003 0.00035 0.00080 A13 0.00016 -0.00006 0.00006 0.00002 -0.00011 A14 0.00027 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00349 0.00038 0.01378 0.00386 -0.00212 D2 0.00434 -0.00010 -0.01455 -0.00405 0.00040 D3 0.00970 0.00168 -0.00219 -0.00053 -0.00725 D4 -0.00499 -0.00217 -0.00755 0.01095 0.01031 D5 -0.00298 -0.00041 -0.00013 0.00058 0.00075 D6 -0.00015 -0.00006 -0.00059 -0.00003 -0.00015 D7 0.04497 0.00184 0.01325 -0.01415 -0.01449 D8 -0.00146 -0.00003 0.00063 0.00014 -0.00010 D9 -0.00087 0.00073 -0.00161 0.00062 -0.00440 D10 0.00046 0.00014 -0.00056 0.00024 -0.00047 D11 0.00068 0.00076 -0.00099 -0.00035 -0.00295 D12 -0.00043 -0.00015 0.00001 0.00037 -0.00056 D13 0.00064 0.00031 0.00011 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85881 B7 0.01290 0.34534 B8 -0.00009 0.00037 0.23139 B9 -0.02970 0.00031 -0.11138 0.33712 B10 0.00056 0.00042 -0.00050 0.00923 0.35409 B11 0.00746 -0.00020 -0.00570 0.04007 0.00509 B12 -0.00015 -0.00006 0.00088 0.00036 -0.00028 B13 -0.00230 -0.00004 -0.00040 -0.00536 0.00140 B14 -0.00031 -0.00005 -0.00035 0.00129 -0.00009 B15 0.00103 0.00005 0.00007 -0.00310 0.00067 A1 0.02853 -0.00216 0.00008 -0.00042 0.00006 A2 0.02772 0.00461 0.00045 -0.00988 -0.00031 A3 -0.09267 -0.00102 0.00201 -0.03030 0.00003 A4 0.04078 0.00541 0.00012 0.00459 -0.00022 A5 -0.14325 0.05141 0.00011 0.01912 0.00159 A6 0.01322 0.00430 -0.00037 0.00023 -0.00100 A7 0.00137 -0.00114 0.66550 -0.21742 0.02573 A8 -0.06808 0.00251 -0.64774 0.34222 -0.03094 A9 0.00028 0.00095 0.00383 0.03037 -0.00312 A10 -0.03017 -0.00013 0.00702 0.17076 -0.00890 A11 0.00008 0.00000 0.00050 -0.00121 0.00396 A12 0.00135 0.00062 -0.00266 0.04013 -0.00475 A13 -0.00036 0.00024 -0.00003 0.00096 0.00071 A14 -0.00081 0.00029 0.00004 0.00355 0.00153 D1 0.00334 0.00035 0.00230 -0.02170 0.00045 D2 -0.00104 -0.00064 -0.00168 0.02259 -0.00044 D3 -0.01097 -0.00089 0.00099 0.00855 0.00014 D4 0.02238 0.00180 0.00005 -0.03248 -0.00461 D5 0.00155 0.00270 -0.00042 -0.00023 0.00067 D6 -0.00007 0.00044 -0.01756 0.01248 -0.02723 D7 -0.04640 -0.00077 0.01716 0.04377 0.02977 D8 0.00075 0.00003 0.00790 -0.02226 -0.00447 D9 0.01114 0.00012 -0.01303 -0.00548 -0.01465 D10 -0.00077 0.00008 -0.00013 0.00036 0.00065 D11 0.00016 0.00054 -0.00044 0.05207 -0.00066 D12 0.00109 0.00007 0.00054 0.00187 -0.00149 D13 -0.00097 0.00035 0.00023 0.00792 -0.00177 B11 B12 B13 B14 B15 B11 0.31706 B12 0.00483 0.34317 B13 0.01740 0.00776 0.73371 B14 -0.00048 0.00130 0.00653 0.35258 B15 -0.00003 -0.00013 0.00505 0.00333 0.42087 A1 0.00011 0.00022 -0.00024 -0.00003 -0.00001 A2 -0.00015 -0.00020 -0.00100 -0.00007 -0.00004 A3 -0.00260 -0.00043 -0.00161 -0.00021 -0.00030 A4 0.00043 0.00032 -0.00078 -0.00022 -0.00008 A5 -0.00900 -0.00128 0.00588 -0.00055 0.00040 A6 0.00018 -0.00002 -0.00071 -0.00016 0.00002 A7 0.05267 0.00324 0.00625 0.00324 -0.00122 A8 -0.03349 -0.00427 -0.00730 -0.00159 -0.01035 A9 -0.02679 -0.00234 0.00314 0.00034 -0.00144 A10 0.00924 -0.00057 -0.01192 0.00041 -0.00895 A11 0.03455 -0.00381 -0.04195 0.00172 -0.00505 A12 0.06262 -0.02537 0.00580 0.00820 -0.01497 A13 0.00538 -0.00220 0.03981 0.00049 -0.02077 A14 -0.00127 0.00546 0.04180 -0.02336 0.00058 D1 -0.00184 -0.00057 -0.00072 -0.00019 -0.00041 D2 0.00172 0.00062 0.00101 0.00011 0.00010 D3 0.00110 0.00039 -0.00094 0.00039 0.00029 D4 0.00472 -0.00074 0.00107 -0.00033 0.00037 D5 -0.00045 -0.00008 0.00049 -0.00012 0.00046 D6 0.04911 -0.00191 0.01005 0.00201 0.00039 D7 -0.05623 0.00241 -0.00907 -0.00118 -0.00425 D8 0.03454 0.00395 -0.00151 -0.00085 0.00178 D9 -0.00116 -0.00538 0.01740 0.00300 -0.00590 D10 0.00615 -0.00331 -0.00314 0.00064 -0.00143 D11 0.01981 0.00232 0.01159 0.00068 -0.01238 D12 0.00112 -0.00025 0.00010 0.00046 -0.00054 D13 0.00701 -0.00042 0.00072 -0.00002 -0.00612 A1 A2 A3 A4 A5 A1 0.26822 A2 0.00077 0.27358 A3 0.00582 0.03363 0.27958 A4 0.11702 0.00123 -0.00091 0.27502 A5 -0.17254 0.19515 -0.07370 0.14659 2.48596 A6 -0.00287 -0.01998 0.00638 0.01789 -0.27104 A7 -0.00061 -0.00025 -0.00779 -0.00019 -0.01187 A8 0.00068 0.02732 0.07594 0.01316 0.02591 A9 0.00019 -0.00778 0.00628 -0.00046 -0.01152 A10 0.00021 0.00745 -0.02323 0.01550 -0.06671 A11 0.00012 -0.00092 0.00018 0.00030 -0.00296 A12 0.00103 -0.00096 -0.00250 0.00001 -0.00975 A13 0.00042 -0.00004 -0.00061 -0.00008 -0.00153 A14 -0.00020 -0.00002 -0.00010 -0.00053 0.00053 D1 0.00417 -0.07838 -0.00396 0.00642 -0.01776 D2 0.00132 0.07697 0.00152 0.00081 0.00429 D3 -0.00461 -0.00205 -0.00272 -0.00632 -0.00118 D4 0.00040 0.09217 -0.02664 -0.00078 0.11399 D5 -0.00528 -0.00074 0.00077 0.00104 0.00977 D6 -0.00009 -0.00214 0.00199 -0.00014 0.00355 D7 -0.00197 -0.02128 0.09344 0.01529 -0.07579 D8 -0.00004 0.00267 -0.00006 -0.00017 -0.00051 D9 -0.00269 0.00426 -0.00472 0.00168 0.00442 D10 -0.00041 0.00006 -0.00091 -0.00027 -0.00031 D11 -0.00059 0.00010 -0.00068 0.00328 -0.01616 D12 -0.00002 0.00024 -0.00183 0.00077 0.00110 D13 -0.00009 -0.00053 -0.00161 -0.00023 0.00338 A6 A7 A8 A9 A10 A6 0.29603 A7 0.00212 3.69952 A8 -0.00202 -3.74117 4.57751 A9 -0.00133 -0.07363 0.05363 0.26974 A10 -0.00019 -0.09814 0.49870 0.04791 0.78349 A11 0.00018 -0.00925 0.00770 -0.01302 -0.00949 A12 -0.00131 0.04685 0.04015 0.00773 0.05875 A13 -0.00001 0.00633 -0.00651 0.00029 -0.00008 A14 -0.00026 -0.00352 0.01620 0.00010 0.01019 D1 0.00028 -0.00827 0.06515 0.00387 -0.01488 D2 0.00035 0.00676 -0.05639 -0.00408 0.01499 D3 0.00089 -0.00314 0.04454 0.00075 0.04055 D4 -0.01031 0.00025 -0.00943 -0.03311 -0.01704 D5 -0.00667 0.00037 -0.00943 0.00070 -0.00324 D6 -0.00182 -0.01811 0.02183 0.09039 -0.10816 D7 -0.00071 0.01743 0.16856 -0.06205 0.25222 D8 0.00057 -0.13763 0.14541 -0.01208 -0.06884 D9 0.00041 0.15476 -0.24543 0.07382 -0.09055 D10 0.00002 -0.00397 0.00701 -0.00498 0.00705 D11 -0.00027 -0.00912 0.18071 -0.00092 0.17386 D12 0.00029 -0.00529 0.00434 0.00244 0.01747 D13 0.00009 -0.00398 0.03762 0.00307 0.03904 A11 A12 A13 A14 D1 A11 0.29477 A12 0.15202 0.40456 A13 0.00274 0.02469 0.27122 A14 -0.01803 -0.01300 0.11871 0.27571 D1 -0.00144 -0.00062 -0.00025 0.00044 0.15384 D2 0.00127 0.00038 0.00034 -0.00002 -0.12572 D3 -0.00001 -0.00104 -0.00015 -0.00020 -0.00977 D4 0.00020 0.00170 0.00029 0.00028 -0.07623 D5 0.00010 -0.00088 0.00038 0.00025 0.01716 D6 -0.00661 0.03542 0.00647 0.00043 -0.00040 D7 0.00571 -0.02330 -0.00780 0.00093 0.07842 D8 0.01614 -0.00029 0.00037 0.00138 0.00147 D9 -0.02322 0.02744 0.00159 -0.00051 0.00073 D10 0.01379 0.01448 0.00018 0.00031 -0.00020 D11 -0.00819 0.05330 -0.00199 0.01201 0.00183 D12 0.00359 0.00036 -0.00387 -0.00050 -0.00080 D13 0.00486 0.01484 0.00083 0.00372 -0.00111 D2 D3 D4 D5 D6 D2 0.12529 D3 0.00004 0.13852 D4 0.05678 -0.13196 0.40727 D5 -0.00016 0.04866 -0.06891 0.09481 D6 0.00030 -0.00024 0.00063 0.00078 0.49096 D7 -0.07769 0.04457 -0.27153 -0.00284 -0.49463 D8 -0.00139 -0.00043 -0.00111 0.00000 0.15769 D9 -0.00062 0.01394 -0.01698 -0.00109 0.18281 D10 0.00025 -0.00069 0.00144 -0.00064 -0.00139 D11 -0.00142 0.01673 -0.01720 -0.00201 0.00253 D12 0.00119 -0.00029 0.00145 -0.00017 -0.00623 D13 0.00100 -0.00042 0.00104 0.00057 -0.00217 D7 D8 D9 D10 D11 D7 0.87640 D8 -0.15544 0.24082 D9 -0.16193 -0.12515 0.28776 D10 0.00315 0.00204 -0.00164 0.10198 D11 0.07773 0.00508 0.01501 -0.09601 0.22507 D12 0.00501 -0.00197 -0.00157 -0.03202 0.03236 D13 0.01460 -0.00088 0.01103 -0.04235 0.07938 D12 D13 D12 0.08944 D13 -0.01459 0.09917 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 103.16647 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68226 0.00212 0.00533 0.00016 0.00549 4.68775 B2 2.07641 -0.00852 -0.04664 0.00247 -0.04417 2.03224 B3 2.05682 -0.00117 -0.00915 0.00047 -0.00868 2.04814 B4 2.04539 0.00021 0.00285 -0.00012 0.00273 2.04811 B5 2.00985 0.00352 0.01448 -0.00069 0.01378 2.02364 B6 2.48678 -0.00181 0.00200 -0.00015 0.00185 2.48863 B7 2.07035 -0.00654 -0.03715 0.00195 -0.03519 2.03516 B8 4.12121 0.00178 0.00578 -0.00077 0.00501 4.12622 B9 2.98753 0.00318 -0.00481 -0.00039 -0.00520 2.98233 B10 2.06318 -0.00237 -0.01549 0.00079 -0.01470 2.04848 B11 2.84249 0.00098 0.00082 0.00007 0.00090 2.84339 B12 2.07232 -0.00685 -0.03910 0.00206 -0.03705 2.03527 B13 2.48714 0.00005 0.00164 -0.00013 0.00151 2.48865 B14 2.06583 -0.00687 -0.03610 0.00189 -0.03421 2.03162 B15 2.01021 0.00339 0.01412 -0.00067 0.01345 2.02366 A1 2.65492 -0.00028 0.00157 -0.00010 0.00148 2.65640 A2 1.56075 -0.00084 0.00073 -0.00037 0.00036 1.56111 A3 2.36227 -0.00016 -0.00178 -0.00060 -0.00238 2.35989 A4 1.59994 0.00001 -0.00183 0.00012 -0.00171 1.59823 A5 0.53530 -0.00301 -0.00121 -0.00008 -0.00129 0.53402 A6 2.09393 0.00014 -0.00154 0.00005 -0.00148 2.09244 A7 2.39527 0.00188 0.00325 0.00026 0.00351 2.39879 A8 1.90872 0.00865 0.00087 0.00031 0.00118 1.90990 A9 1.89368 -0.00033 0.00025 0.00008 0.00033 1.89401 A10 1.90833 0.00920 0.00125 0.00029 0.00154 1.90987 A11 2.03591 0.00000 0.00051 -0.00012 0.00039 2.03630 A12 2.14400 0.00245 0.00160 0.00021 0.00182 2.14582 A13 2.12956 -0.00011 0.00093 -0.00010 0.00084 2.13040 A14 2.13038 -0.00005 -0.00224 0.00009 -0.00214 2.12824 D1 2.77343 -0.00044 -0.00984 -0.00100 -0.01084 2.76259 D2 0.75548 0.00156 -0.00862 -0.00024 -0.00886 0.74662 D3 -0.49556 0.00181 -0.00660 -0.00008 -0.00669 -0.50225 D4 2.52488 0.00146 -0.00175 0.00108 -0.00067 2.52420 D5 2.99114 -0.00057 0.00399 0.00122 0.00521 2.99635 D6 1.41026 0.00452 -0.00436 0.00203 -0.00232 1.40794 D7 1.41945 0.00426 -0.00109 0.00144 0.00035 1.41980 D8 1.10608 -0.00263 0.00490 -0.00083 0.00408 1.11016 D9 -1.00419 -0.00988 0.00384 -0.00084 0.00300 -1.00119 D10 -1.57655 0.00192 -0.00459 0.00024 -0.00434 -1.58090 D11 1.41909 0.00665 -0.00072 0.00142 0.00070 1.41980 D12 -3.00602 -0.00022 -0.00419 -0.00112 -0.00531 -3.01133 D13 0.14294 0.00051 -0.00584 -0.00136 -0.00721 0.13574 Item Value Threshold Pt 42 Converged? Maximum Force 0.009879 0.000450 NO RMS Force 0.003907 0.000300 NO Maximum Displacement 0.044167 0.001800 NO RMS Displacement 0.012845 0.001200 NO Predicted change in energy=-1.152767D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.480652( 1) 3 3 H 2 1.075416( 2) 1 152.200( 16) 4 4 H 1 1.083829( 3) 2 89.445( 17) 3 158.285( 30) 0 5 5 H 1 1.083815( 4) 2 135.212( 18) 3 42.778( 31) 0 6 6 H 2 1.070863( 5) 1 91.572( 19) 4 -28.777( 32) 0 7 7 C 2 1.316928( 6) 1 30.597( 20) 4 144.626( 33) 0 8 8 H 7 1.076959( 7) 2 119.888( 21) 1 171.678( 34) 0 9 9 H 1 2.183499( 8) 7 137.440( 22) 2 80.669( 35) 0 10 10 C 1 1.578179( 9) 7 109.429( 23) 2 81.349( 36) 0 11 11 H 10 1.084011( 10) 1 108.519( 24) 7 63.608( 37) 0 12 12 C 10 1.504658( 11) 1 109.428( 25) 7 -57.364( 38) 0 13 13 H 12 1.077020( 12) 10 116.671( 26) 1 -90.579( 39) 0 14 14 C 12 1.316939( 13) 10 122.946( 27) 1 81.349( 40) 0 15 15 H 14 1.075086( 14) 12 122.063( 28) 10 -172.537( 41) 0 16 16 H 14 1.070873( 15) 12 121.939( 29) 10 7.777( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.480652 3 1 0 0.501552 0.000000 3.431949 4 1 0 -1.006867 -0.400992 0.010494 5 1 0 0.560426 -0.518565 -0.769199 6 1 0 -1.062340 0.131598 2.510027 7 6 0 0.651354 -0.158286 1.347081 8 1 0 1.721464 -0.279263 1.355402 9 1 0 -0.560421 1.635887 -1.333217 10 6 0 -0.074571 1.532316 -0.370265 11 1 0 0.935891 1.914264 -0.460609 12 6 0 -0.829866 2.270058 0.701771 13 1 0 -1.894633 2.360885 0.567636 14 6 0 -0.275773 2.654262 1.833007 15 1 0 -0.852434 3.074690 2.637067 16 1 0 0.777943 2.570816 2.004732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480652 0.000000 3 H 3.468404 1.075416 0.000000 4 H 1.083829 2.697454 3.760648 0.000000 5 H 1.083815 3.338341 4.233441 1.754466 0.000000 6 H 2.728758 1.070863 1.820169 2.556246 3.716101 7 C 1.504640 1.316928 2.096228 2.143610 2.148653 8 H 2.208742 2.075479 2.424504 3.044238 2.432942 9 H 2.183499 4.187577 5.148857 2.480675 2.493207 10 C 1.578179 3.237481 4.139655 2.179869 2.183685 11 H 2.180014 3.631985 4.359480 3.058865 2.480899 12 C 2.516808 3.001043 3.792058 2.764724 3.445734 13 H 3.079874 3.580928 4.418118 2.954065 4.013188 14 C 3.237449 2.746016 3.194676 3.631891 4.187785 15 H 4.139382 3.194499 3.452366 4.359254 5.148816 16 H 3.351603 2.727782 2.953377 3.999272 4.157678 6 7 8 9 10 6 H 0.000000 7 C 2.091225 0.000000 8 H 3.041633 1.076959 0.000000 9 H 4.157564 3.445498 4.012914 0.000000 10 C 3.351683 2.516819 3.079852 1.083538 0.000000 11 H 3.999438 2.764808 2.954079 1.754392 1.084011 12 C 2.810132 2.916726 3.665454 2.148477 1.504658 13 H 3.071696 3.665488 4.546110 2.432896 2.208803 14 C 2.727797 3.001019 3.580870 3.338127 2.480657 15 H 2.953301 3.791777 4.417761 4.233034 3.468146 16 H 3.097055 2.810076 3.071614 3.715806 2.728713 11 12 13 14 15 11 H 0.000000 12 C 2.143738 0.000000 13 H 3.044441 1.077020 0.000000 14 C 2.697480 1.316939 2.075559 0.000000 15 H 3.760358 2.096023 2.424508 1.075086 0.000000 16 H 2.556152 2.091223 3.041707 1.070873 1.819853 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2005 C2-C1-H4= 89.4452 C2-C1-H5=135.2117 H4-C1-H5=108.0725 C1-C2-H6= 91.5719 H3-C2-H6=116.002 C1-C2-C7= 30.5969 H3-C2-C7=122.0563 H6-C2-C7=121.9411 C2-C7-H8=119.888 C2-C1-H9=127.632 H4-C1-H9= 92.5599 H5-C1-H9= 93.3158 C2-C1-C10=103.569 H4-C1-C10=108.5179 H5-C1-C10=108.813 H9-C1-C10= 28.0164 C1-C10-H11=108.5188 C1-C10-C12=109.4277 H11-C10-C12=110.7649 C10-C12-H13=116.6715 C10-C12-C14=122.9463 H13-C12-C14=119.8899 C12-C14-H15=122.0628 C12-C14-H16=121.939 H15-C14-H16=115.9975 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760106 1.217687 -0.211641 2 6 0 1.340532 -1.192588 -0.297159 3 1 0 1.720195 -2.095954 0.145905 4 1 0 0.816307 1.258797 -1.293231 5 1 0 1.232941 2.109183 0.183729 6 1 0 0.893572 -1.296123 -1.264761 7 6 0 1.424980 -0.027131 0.310195 8 1 0 1.873418 0.037630 1.287205 9 1 0 -1.233056 2.108859 -0.183611 10 6 0 -0.760254 1.217624 0.211625 11 1 0 -0.816484 1.258682 1.293398 12 6 0 -1.424995 -0.027277 -0.310234 13 1 0 -1.873447 0.037449 -1.287308 14 6 0 -1.340402 -1.192723 0.297143 15 1 0 -1.719837 -2.095922 -0.145654 16 1 0 -0.893410 -1.296152 1.264754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6079335 3.6012992 2.3082641 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7770285232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.676663929 A.U. after 10 cycles Convg = 0.7017D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.11D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001224757 0.001207186 0.001172894 2 6 0.003820829 -0.012860497 0.003405265 3 1 -0.000092779 -0.001920677 -0.000766731 4 1 0.000038816 0.000261893 0.000230895 5 1 -0.000246627 -0.000028115 -0.000007759 6 1 -0.000007290 -0.000760322 0.000437827 7 6 0.001798207 -0.003023867 0.000071371 8 1 -0.000723114 -0.000344109 -0.000214809 9 1 0.000161082 0.000043757 -0.000170441 10 6 0.001294958 -0.000491046 0.001847095 11 1 -0.000179497 -0.000176715 0.000333572 12 6 -0.001760363 0.002694780 -0.001448542 13 1 0.000787192 0.000222790 -0.000280706 14 6 -0.003700300 0.012842039 -0.003279638 15 1 0.000049991 0.001459419 -0.001365599 16 1 -0.000016347 0.000873487 0.000035305 ------------------------------------------------------------------- Cartesian Forces: Max 0.012860497 RMS 0.002983031 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009580( 1) 3 H 2 -0.000722( 2) 1 -0.000560( 16) 4 H 1 -0.000131( 3) 2 -0.000476( 17) 3 -0.002092( 30) 0 5 H 1 -0.000109( 4) 2 0.000247( 18) 3 0.000271( 31) 0 6 H 2 -0.000074( 5) 1 0.000890( 19) 4 0.001528( 32) 0 7 C 2 -0.011461( 6) 1 -0.016859( 20) 4 0.001032( 33) 0 8 H 7 -0.000682( 7) 2 0.000489( 21) 1 0.000717( 34) 0 9 H 1 0.000096( 8) 7 0.000104( 22) 2 0.000606( 35) 0 10 C 1 0.018061( 9) 7 0.077025( 23) 2 0.028613( 36) 0 11 H 10 -0.000257( 10) 1 -0.000345( 24) 7 -0.000550( 37) 0 12 C 10 0.006683( 11) 1 0.077037( 25) 7 -0.018712( 38) 0 13 H 12 -0.000724( 12) 10 -0.000366( 26) 1 -0.000795( 39) 0 14 C 12 -0.001075( 13) 10 0.021771( 27) 1 0.030854( 40) 0 15 H 14 -0.000477( 14) 12 -0.001133( 28) 10 -0.003202( 41) 0 16 H 14 -0.000078( 15) 12 0.000763( 29) 10 0.001348( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.077037335 RMS 0.019129300 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 7 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28490 B2 0.00100 0.39202 B3 0.00150 -0.00009 0.37126 B4 0.00691 0.00028 0.00406 0.37163 B5 -0.00184 0.00328 0.00067 -0.00015 0.40355 B6 -0.18115 0.00372 0.00426 -0.00720 0.00881 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00082 0.00010 0.00043 0.00059 0.00010 B9 0.02865 0.00051 0.00575 0.00500 -0.00306 B10 0.00001 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00529 0.00007 0.00018 -0.00066 0.00067 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00329 -0.00018 0.00035 -0.00008 0.00158 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00070 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00883 0.00077 0.00094 0.00108 -0.02127 A2 0.00965 -0.00093 -0.00364 -0.01618 0.00222 A3 0.07965 0.00215 -0.00688 0.00072 -0.00016 A4 0.00007 -0.02268 0.00137 -0.00060 -0.00062 A5 0.42604 -0.03505 0.02891 -0.00787 0.03618 A6 -0.00662 -0.00181 -0.00398 0.00118 0.00528 A7 -0.00691 -0.00027 0.00305 0.00281 -0.00052 A8 0.07077 0.00162 -0.01160 -0.01219 -0.00744 A9 -0.00201 0.00014 0.00397 -0.00065 -0.00024 A10 0.02817 0.00196 -0.00313 0.00569 -0.01157 A11 0.00021 0.00014 0.00109 -0.00012 0.00004 A12 -0.00072 0.00057 -0.00004 0.00035 0.00081 A13 0.00016 -0.00006 0.00006 0.00003 -0.00011 A14 0.00030 -0.00023 -0.00023 0.00004 -0.00010 D1 -0.00346 0.00039 0.01377 0.00396 -0.00213 D2 0.00435 -0.00010 -0.01454 -0.00415 0.00040 D3 0.00982 0.00162 -0.00219 -0.00054 -0.00726 D4 -0.00510 -0.00211 -0.00757 0.01104 0.01033 D5 -0.00305 -0.00037 -0.00016 0.00057 0.00075 D6 -0.00011 -0.00006 -0.00063 -0.00003 -0.00016 D7 0.04512 0.00187 0.01332 -0.01421 -0.01467 D8 -0.00147 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00064 0.00069 -0.00158 0.00062 -0.00452 D10 0.00045 0.00014 -0.00057 0.00025 -0.00050 D11 0.00081 0.00080 -0.00099 -0.00034 -0.00302 D12 -0.00044 -0.00015 0.00001 0.00038 -0.00059 D13 0.00061 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85539 B7 0.01252 0.38612 B8 -0.00006 0.00037 0.22533 B9 -0.02962 0.00032 -0.10925 0.34024 B10 0.00055 0.00040 -0.00040 0.00912 0.37085 B11 0.00726 -0.00020 -0.00549 0.03980 0.00499 B12 -0.00012 -0.00005 0.00090 0.00035 -0.00028 B13 -0.00221 -0.00003 -0.00040 -0.00525 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00103 0.00006 0.00006 -0.00310 0.00067 A1 0.02895 -0.00217 0.00009 -0.00043 0.00006 A2 0.02754 0.00451 0.00046 -0.01014 -0.00032 A3 -0.09256 -0.00109 0.00197 -0.03030 0.00005 A4 0.04072 0.00535 0.00012 0.00464 -0.00022 A5 -0.14365 0.05039 0.00012 0.01908 0.00166 A6 0.01380 0.00450 -0.00040 0.00019 -0.00100 A7 0.00145 -0.00112 0.63628 -0.19868 0.02532 A8 -0.06779 0.00254 -0.61861 0.32271 -0.03050 A9 0.00027 0.00091 0.00360 0.03103 -0.00300 A10 -0.03041 -0.00014 0.00677 0.17039 -0.00884 A11 0.00010 0.00001 0.00054 -0.00117 0.00392 A12 0.00130 0.00061 -0.00258 0.03997 -0.00479 A13 -0.00035 0.00024 -0.00002 0.00093 0.00070 A14 -0.00082 0.00029 0.00003 0.00364 0.00152 D1 0.00330 0.00039 0.00228 -0.02174 0.00048 D2 -0.00109 -0.00066 -0.00165 0.02263 -0.00047 D3 -0.01066 -0.00083 0.00100 0.00861 0.00013 D4 0.02207 0.00166 0.00008 -0.03292 -0.00463 D5 0.00156 0.00262 -0.00042 -0.00016 0.00067 D6 -0.00008 0.00041 -0.01947 0.01293 -0.02672 D7 -0.04664 -0.00076 0.01905 0.04338 0.02931 D8 0.00078 0.00003 0.00749 -0.02212 -0.00429 D9 0.01079 0.00013 -0.01271 -0.00526 -0.01452 D10 -0.00077 0.00008 -0.00013 0.00031 0.00064 D11 -0.00009 0.00054 -0.00046 0.05193 -0.00064 D12 0.00105 0.00006 0.00054 0.00186 -0.00150 D13 -0.00094 0.00035 0.00022 0.00798 -0.00177 B11 B12 B13 B14 B15 B11 0.31671 B12 0.00465 0.38598 B13 0.01721 0.00744 0.73098 B14 -0.00046 0.00126 0.00611 0.39279 B15 -0.00002 -0.00014 0.00537 0.00328 0.40352 A1 0.00012 0.00022 -0.00022 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00100 -0.00007 -0.00004 A3 -0.00261 -0.00044 -0.00163 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00076 -0.00020 -0.00009 A5 -0.00881 -0.00124 0.00580 -0.00058 0.00038 A6 0.00020 -0.00002 -0.00072 -0.00016 0.00003 A7 0.05286 0.00316 0.00640 0.00319 -0.00118 A8 -0.03328 -0.00419 -0.00743 -0.00142 -0.01049 A9 -0.02705 -0.00227 0.00318 0.00033 -0.00146 A10 0.00896 -0.00043 -0.01193 0.00053 -0.00904 A11 0.03543 -0.00405 -0.04244 0.00174 -0.00511 A12 0.06192 -0.02508 0.00488 0.00816 -0.01504 A13 0.00537 -0.00223 0.04017 0.00085 -0.02160 A14 -0.00127 0.00540 0.04167 -0.02273 -0.00013 D1 -0.00187 -0.00056 -0.00075 -0.00019 -0.00043 D2 0.00175 0.00061 0.00101 0.00010 0.00011 D3 0.00105 0.00039 -0.00095 0.00038 0.00029 D4 0.00477 -0.00073 0.00110 -0.00032 0.00040 D5 -0.00045 -0.00008 0.00049 -0.00012 0.00048 D6 0.04808 -0.00200 0.00991 0.00193 0.00040 D7 -0.05508 0.00250 -0.00909 -0.00106 -0.00436 D8 0.03471 0.00387 -0.00158 -0.00083 0.00182 D9 -0.00155 -0.00533 0.01738 0.00291 -0.00606 D10 0.00622 -0.00323 -0.00300 0.00060 -0.00141 D11 0.01994 0.00219 0.01143 0.00076 -0.01259 D12 0.00118 -0.00023 0.00016 0.00043 -0.00055 D13 0.00706 -0.00039 0.00097 0.00005 -0.00619 A1 A2 A3 A4 A5 A1 0.26962 A2 0.00075 0.27399 A3 0.00583 0.03345 0.27980 A4 0.11806 0.00119 -0.00091 0.27651 A5 -0.17337 0.19660 -0.07501 0.14727 2.49810 A6 -0.00343 -0.02003 0.00653 0.01813 -0.27360 A7 -0.00064 -0.00023 -0.00774 -0.00018 -0.01217 A8 0.00070 0.02781 0.07599 0.01315 0.02667 A9 0.00018 -0.00784 0.00634 -0.00045 -0.01146 A10 0.00011 0.00739 -0.02326 0.01566 -0.06641 A11 0.00012 -0.00092 0.00014 0.00030 -0.00299 A12 0.00104 -0.00098 -0.00251 0.00002 -0.00935 A13 0.00043 -0.00004 -0.00062 -0.00007 -0.00154 A14 -0.00019 -0.00002 -0.00010 -0.00051 0.00059 D1 0.00405 -0.07868 -0.00372 0.00618 -0.01715 D2 0.00133 0.07724 0.00127 0.00080 0.00416 D3 -0.00461 -0.00215 -0.00276 -0.00589 -0.00135 D4 0.00049 0.09269 -0.02682 -0.00098 0.11392 D5 -0.00508 -0.00072 0.00076 0.00092 0.00928 D6 -0.00010 -0.00215 0.00200 -0.00014 0.00373 D7 -0.00209 -0.02160 0.09367 0.01538 -0.07680 D8 -0.00004 0.00271 -0.00007 -0.00017 -0.00047 D9 -0.00276 0.00430 -0.00474 0.00165 0.00361 D10 -0.00043 0.00007 -0.00092 -0.00029 -0.00033 D11 -0.00066 0.00010 -0.00070 0.00325 -0.01609 D12 -0.00003 0.00024 -0.00184 0.00076 0.00112 D13 -0.00010 -0.00053 -0.00163 -0.00024 0.00332 A6 A7 A8 A9 A10 A6 0.29783 A7 0.00216 3.57785 A8 -0.00219 -3.61943 4.45454 A9 -0.00132 -0.07345 0.05368 0.27097 A10 -0.00016 -0.09892 0.49890 0.04824 0.78207 A11 0.00018 -0.00912 0.00752 -0.01302 -0.00932 A12 -0.00132 0.04704 0.04029 0.00795 0.05846 A13 0.00000 0.00644 -0.00671 0.00030 -0.00015 A14 -0.00026 -0.00349 0.01648 0.00013 0.01036 D1 0.00016 -0.00820 0.06528 0.00392 -0.01494 D2 0.00041 0.00672 -0.05642 -0.00415 0.01508 D3 0.00090 -0.00313 0.04494 0.00073 0.04070 D4 -0.01009 0.00016 -0.00963 -0.03320 -0.01713 D5 -0.00636 0.00036 -0.00952 0.00072 -0.00323 D6 -0.00183 -0.02704 0.03237 0.09012 -0.10690 D7 -0.00068 0.02639 0.15784 -0.06170 0.25091 D8 0.00057 -0.13731 0.14549 -0.01214 -0.06893 D9 0.00047 0.15634 -0.24498 0.07393 -0.08907 D10 0.00003 -0.00386 0.00686 -0.00488 0.00721 D11 -0.00024 -0.00898 0.18064 -0.00096 0.17368 D12 0.00030 -0.00536 0.00444 0.00247 0.01776 D13 0.00009 -0.00399 0.03776 0.00309 0.03940 A11 A12 A13 A14 D1 A11 0.29676 A12 0.15315 0.40444 A13 0.00323 0.02535 0.27208 A14 -0.01824 -0.01331 0.11926 0.27671 D1 -0.00148 -0.00061 -0.00026 0.00044 0.15477 D2 0.00131 0.00036 0.00034 -0.00002 -0.12660 D3 -0.00002 -0.00106 -0.00015 -0.00021 -0.00996 D4 0.00026 0.00174 0.00031 0.00030 -0.07635 D5 0.00010 -0.00088 0.00040 0.00027 0.01725 D6 -0.00667 0.03481 0.00642 0.00043 -0.00039 D7 0.00569 -0.02257 -0.00783 0.00095 0.07862 D8 0.01619 -0.00063 0.00037 0.00134 0.00148 D9 -0.02343 0.02845 0.00154 -0.00044 0.00072 D10 0.01339 0.01423 0.00022 0.00032 -0.00020 D11 -0.00788 0.05412 -0.00219 0.01225 0.00186 D12 0.00348 0.00056 -0.00363 -0.00044 -0.00080 D13 0.00469 0.01504 0.00053 0.00388 -0.00112 D2 D3 D4 D5 D6 D2 0.12618 D3 0.00002 0.13891 D4 0.05709 -0.13214 0.40802 D5 -0.00016 0.04888 -0.06920 0.09555 D6 0.00029 -0.00024 0.00068 0.00076 0.49975 D7 -0.07791 0.04457 -0.27226 -0.00274 -0.50343 D8 -0.00140 -0.00043 -0.00111 0.00000 0.15710 D9 -0.00063 0.01377 -0.01668 -0.00104 0.18058 D10 0.00025 -0.00071 0.00148 -0.00064 -0.00132 D11 -0.00140 0.01653 -0.01701 -0.00199 0.00256 D12 0.00119 -0.00029 0.00146 -0.00018 -0.00617 D13 0.00100 -0.00048 0.00112 0.00060 -0.00219 D7 D8 D9 D10 D11 D7 0.88543 D8 -0.15485 0.24092 D9 -0.15981 -0.12506 0.28593 D10 0.00302 0.00193 -0.00156 0.10270 D11 0.07720 0.00509 0.01504 -0.09691 0.22565 D12 0.00501 -0.00203 -0.00155 -0.03219 0.03248 D13 0.01441 -0.00097 0.01096 -0.04255 0.07958 D12 D13 D12 0.08959 D13 -0.01479 0.09967 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 114.82486 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68775 0.00008 -0.00024 0.00132 0.00108 4.68883 B2 2.03224 -0.00111 -0.00133 -0.00111 -0.00245 2.02980 B3 2.04814 -0.00019 -0.00026 -0.00016 -0.00042 2.04772 B4 2.04811 0.00006 0.00006 0.00013 0.00018 2.04830 B5 2.02364 0.00034 0.00037 0.00037 0.00074 2.02438 B6 2.48863 0.00004 0.00009 -0.00003 0.00006 2.48869 B7 2.03516 -0.00086 -0.00106 -0.00082 -0.00188 2.03327 B8 4.12622 0.00018 0.00060 -0.00125 -0.00065 4.12556 B9 2.98233 -0.00007 0.00042 -0.00173 -0.00131 2.98102 B10 2.04848 -0.00033 -0.00044 -0.00030 -0.00074 2.04775 B11 2.84339 0.00001 -0.00010 0.00047 0.00036 2.84376 B12 2.03527 -0.00091 -0.00112 -0.00088 -0.00199 2.03328 B13 2.48865 0.00004 0.00008 -0.00005 0.00004 2.48869 B14 2.03162 -0.00085 -0.00103 -0.00081 -0.00184 2.02978 B15 2.02366 0.00033 0.00036 0.00036 0.00072 2.02438 A1 2.65640 0.00003 0.00006 -0.00001 0.00005 2.65645 A2 1.56111 0.00001 0.00035 -0.00111 -0.00075 1.56036 A3 2.35989 -0.00002 0.00061 -0.00217 -0.00156 2.35833 A4 1.59823 -0.00003 -0.00006 -0.00007 -0.00013 1.59811 A5 0.53402 -0.00002 0.00008 -0.00036 -0.00027 0.53374 A6 2.09244 -0.00002 -0.00003 -0.00003 -0.00006 2.09238 A7 2.39879 0.00018 -0.00030 0.00130 0.00099 2.39978 A8 1.90990 -0.00004 -0.00030 0.00103 0.00073 1.91063 A9 1.89401 0.00001 -0.00009 0.00035 0.00026 1.89427 A10 1.90987 0.00005 -0.00029 0.00104 0.00075 1.91062 A11 2.03630 0.00002 0.00009 -0.00020 -0.00010 2.03620 A12 2.14582 0.00001 -0.00020 0.00072 0.00052 2.14634 A13 2.13040 0.00001 0.00007 -0.00013 -0.00006 2.13034 A14 2.12824 -0.00003 -0.00004 -0.00011 -0.00015 2.12808 D1 2.76259 -0.00002 0.00101 -0.00395 -0.00294 2.75965 D2 0.74662 -0.00001 0.00025 -0.00135 -0.00109 0.74553 D3 -0.50225 -0.00003 0.00012 -0.00083 -0.00071 -0.50296 D4 2.52420 0.00002 -0.00107 0.00345 0.00239 2.52659 D5 2.99635 0.00001 -0.00122 0.00432 0.00310 2.99945 D6 1.40794 0.00000 -0.00203 0.00655 0.00452 1.41246 D7 1.41980 0.00002 -0.00145 0.00479 0.00335 1.42315 D8 1.11016 0.00001 0.00083 -0.00251 -0.00168 1.10848 D9 -1.00119 0.00000 0.00088 -0.00285 -0.00197 -1.00316 D10 -1.58090 0.00001 -0.00025 0.00060 0.00035 -1.58055 D11 1.41980 0.00003 -0.00144 0.00480 0.00337 1.42317 D12 -3.01133 -0.00002 0.00113 -0.00402 -0.00289 -3.01422 D13 0.13574 -0.00003 0.00140 -0.00507 -0.00367 0.13206 Item Value Threshold Pt 42 Converged? Maximum Force 0.001114 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.004517 0.001800 NO RMS Displacement 0.001725 0.001200 NO Predicted change in energy=-7.828107D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.481223( 1) 3 3 H 2 1.074122( 2) 1 152.203( 16) 4 4 H 1 1.083605( 3) 2 89.402( 17) 3 158.116( 30) 0 5 5 H 1 1.083911( 4) 2 135.122( 18) 3 42.716( 31) 0 6 6 H 2 1.071253( 5) 1 91.565( 19) 4 -28.817( 32) 0 7 7 C 2 1.316959( 6) 1 30.581( 20) 4 144.763( 33) 0 8 8 H 7 1.075963( 7) 2 119.885( 21) 1 171.856( 34) 0 9 9 H 1 2.183153( 8) 7 137.497( 22) 2 80.928( 35) 0 10 10 C 1 1.577486( 9) 7 109.471( 23) 2 81.540( 36) 0 11 11 H 10 1.083621( 10) 1 108.534( 24) 7 63.511( 37) 0 12 12 C 10 1.504850( 11) 1 109.471( 25) 7 -57.477( 38) 0 13 13 H 12 1.075964( 12) 10 116.666( 26) 1 -90.559( 39) 0 14 14 C 12 1.316957( 13) 10 122.976( 27) 1 81.541( 40) 0 15 15 H 14 1.074112( 14) 12 122.059( 28) 10 -172.702( 41) 0 16 16 H 14 1.071255( 15) 12 121.930( 29) 10 7.567( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.481223 3 1 0 0.500899 0.000000 3.431401 4 1 0 -1.005469 -0.403862 0.011308 5 1 0 0.561926 -0.518812 -0.768074 6 1 0 -1.063022 0.129278 2.510474 7 6 0 0.651899 -0.154748 1.347442 8 1 0 1.721336 -0.272780 1.355737 9 1 0 -0.563461 1.630775 -1.337625 10 6 0 -0.078640 1.530634 -0.373415 11 1 0 0.930323 1.915589 -0.463065 12 6 0 -0.838107 2.269295 0.695306 13 1 0 -1.901854 2.356399 0.559095 14 6 0 -0.286895 2.661597 1.825191 15 1 0 -0.865556 3.084588 2.625156 16 1 0 0.767086 2.581431 1.999217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.481223 0.000000 3 H 3.467768 1.074122 0.000000 4 H 1.083605 2.697138 3.758894 0.000000 5 H 1.083911 3.338092 4.231841 1.754245 0.000000 6 H 2.729324 1.071253 1.819524 2.556048 3.716093 7 C 1.504832 1.316959 2.095146 2.143404 2.148498 8 H 2.208038 2.074639 2.423274 3.043047 2.432147 9 H 2.183153 4.190527 5.151301 2.480875 2.492310 10 C 1.577486 3.240059 4.141900 2.179288 2.183187 11 H 2.179314 3.633705 4.361278 3.058132 2.480938 12 C 2.517056 3.006929 3.798533 2.764350 3.446028 13 H 3.079327 3.586676 4.424475 2.953408 4.012285 14 C 3.240020 2.756227 3.206966 3.633670 4.190527 15 H 4.141897 3.206959 3.468704 4.361314 5.151330 16 H 3.353965 2.735788 2.964084 4.000713 4.160709 6 7 8 9 10 6 H 0.000000 7 C 2.091475 0.000000 8 H 3.041006 1.075963 0.000000 9 H 4.160760 3.445980 4.012234 0.000000 10 C 3.354046 2.517051 3.079316 1.083873 0.000000 11 H 4.000783 2.764371 2.953422 1.754242 1.083621 12 C 2.815155 2.919141 3.667297 2.148475 1.504850 13 H 3.077595 3.667289 4.546948 2.432154 2.208070 14 C 2.735805 3.006888 3.586635 3.338036 2.481192 15 H 2.964119 3.798489 4.424405 4.231840 3.467772 16 H 3.102215 2.815094 3.077529 3.715995 2.729252 11 12 13 14 15 11 H 0.000000 12 C 2.143426 0.000000 13 H 3.043083 1.075964 0.000000 14 C 2.697083 1.316957 2.074665 0.000000 15 H 3.758836 2.095180 2.423382 1.074112 0.000000 16 H 2.555939 2.091473 3.041025 1.071255 1.819474 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2035 C2-C1-H4= 89.4021 C2-C1-H5=135.1222 H4-C1-H5=108.0618 C1-C2-H6= 91.5647 H3-C2-H6=116.0143 C1-C2-C7= 30.5812 H3-C2-C7=122.0549 H6-C2-C7=121.9303 C2-C7-H8=119.8846 C2-C1-H9=127.7852 H4-C1-H9= 92.597 H5-C1-H9= 93.2777 C2-C1-C10=103.6928 H4-C1-C10=108.5327 H5-C1-C10=108.8164 H9-C1-C10= 28.0304 C1-C10-H11=108.5338 C1-C10-C12=109.4705 H11-C10-C12=110.7498 C10-C12-H13=116.6655 C10-C12-C14=122.976 H13-C12-C14=119.8872 C12-C14-H15=122.0593 C12-C14-H16=121.9301 H15-C14-H16=116.01 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759805 1.217073 0.211496 2 6 0 -1.345844 -1.192442 0.296729 3 1 0 -1.728345 -2.093507 -0.145438 4 1 0 -0.816320 1.257426 1.292874 5 1 0 -1.232536 2.109019 -0.183246 6 1 0 -0.898463 -1.297143 1.264443 7 6 0 -1.426008 -0.026924 -0.311154 8 1 0 -1.873948 0.038954 -1.287221 9 1 0 1.232684 2.108896 0.183224 10 6 0 0.759909 1.217015 -0.211509 11 1 0 0.816449 1.257328 -1.292902 12 6 0 1.426021 -0.027033 0.311190 13 1 0 1.873953 0.038813 1.287264 14 6 0 1.345734 -1.192520 -0.296731 15 1 0 1.728152 -2.093668 0.145315 16 1 0 0.898329 -1.297140 -1.264445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6106667 3.5889986 2.3039466 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6926736628 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.677033158 A.U. after 13 cycles Convg = 0.2158D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.39D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001062976 0.001164489 0.001173152 2 6 0.003169779 -0.012510566 0.002460850 3 1 0.000353965 -0.001865373 0.000072452 4 1 -0.000114097 0.000201083 0.000234809 5 1 -0.000268798 -0.000007475 0.000021994 6 1 0.000244284 -0.000790019 0.000413942 7 6 0.001015542 -0.002934053 0.000131465 8 1 0.000009993 -0.000418269 -0.000212372 9 1 0.000257002 0.000025010 0.000013409 10 6 0.000946666 -0.000476701 0.001685199 11 1 0.000078525 -0.000074282 0.000309644 12 6 -0.000951137 0.002644518 -0.001308837 13 1 0.000018670 0.000276661 -0.000379065 14 6 -0.003102424 0.012193870 -0.003784552 15 1 -0.000333435 0.001685476 -0.000813780 16 1 -0.000261561 0.000885632 -0.000018311 ------------------------------------------------------------------- Cartesian Forces: Max 0.012510566 RMS 0.002821344 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009376( 1) 3 H 2 0.000229( 2) 1 -0.000567( 16) 4 H 1 0.000033( 3) 2 -0.000480( 17) 3 -0.002037( 30) 0 5 H 1 -0.000151( 4) 2 0.000248( 18) 3 0.000271( 31) 0 6 H 2 -0.000326( 5) 1 0.000856( 19) 4 0.001527( 32) 0 7 C 2 -0.011294( 6) 1 -0.016543( 20) 4 0.000979( 33) 0 8 H 7 0.000054( 7) 2 0.000492( 21) 1 0.000702( 34) 0 9 H 1 -0.000056( 8) 7 -0.000486( 22) 2 0.000622( 35) 0 10 C 1 0.017826( 9) 7 0.075913( 23) 2 0.027906( 36) 0 11 H 10 0.000021( 10) 1 -0.000337( 24) 7 -0.000549( 37) 0 12 C 10 0.006541( 11) 1 0.075336( 25) 7 -0.018569( 38) 0 13 H 12 0.000052( 12) 10 -0.000378( 26) 1 -0.000778( 39) 0 14 C 12 -0.001110( 13) 10 0.021292( 27) 1 0.030148( 40) 0 15 H 14 0.000237( 14) 12 -0.001106( 28) 10 -0.003107( 41) 0 16 H 14 -0.000327( 15) 12 0.000743( 29) 10 0.001344( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.075913002 RMS 0.018771803 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 8 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28462 B2 0.00100 0.39503 B3 0.00150 -0.00009 0.37175 B4 0.00692 0.00028 0.00406 0.37140 B5 -0.00183 0.00327 0.00067 -0.00015 0.40262 B6 -0.18111 0.00370 0.00426 -0.00721 0.00884 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00083 0.00010 0.00043 0.00059 0.00010 B9 0.02833 0.00051 0.00577 0.00502 -0.00302 B10 0.00002 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00518 0.00007 0.00020 -0.00066 0.00065 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00318 -0.00018 0.00035 -0.00008 0.00157 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00068 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00879 0.00080 0.00093 0.00108 -0.02134 A2 0.00960 -0.00093 -0.00365 -0.01616 0.00222 A3 0.07957 0.00214 -0.00683 0.00072 -0.00016 A4 0.00002 -0.02263 0.00137 -0.00060 -0.00061 A5 0.42579 -0.03502 0.02892 -0.00784 0.03620 A6 -0.00665 -0.00181 -0.00398 0.00117 0.00528 A7 -0.00692 -0.00027 0.00304 0.00284 -0.00052 A8 0.07029 0.00165 -0.01159 -0.01221 -0.00736 A9 -0.00197 0.00014 0.00398 -0.00065 -0.00024 A10 0.02760 0.00196 -0.00311 0.00572 -0.01145 A11 0.00020 0.00013 0.00110 -0.00012 0.00004 A12 -0.00065 0.00057 -0.00003 0.00035 0.00079 A13 0.00016 -0.00005 0.00006 0.00003 -0.00011 A14 0.00030 -0.00022 -0.00023 0.00004 -0.00010 D1 -0.00359 0.00037 0.01380 0.00396 -0.00210 D2 0.00449 -0.00009 -0.01457 -0.00415 0.00040 D3 0.00965 0.00160 -0.00218 -0.00054 -0.00711 D4 -0.00490 -0.00208 -0.00762 0.01109 0.01015 D5 -0.00307 -0.00036 -0.00016 0.00058 0.00074 D6 -0.00010 -0.00006 -0.00063 -0.00002 -0.00016 D7 0.04454 0.00186 0.01333 -0.01424 -0.01446 D8 -0.00148 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00075 0.00069 -0.00158 0.00062 -0.00443 D10 0.00044 0.00014 -0.00057 0.00025 -0.00049 D11 0.00081 0.00081 -0.00098 -0.00033 -0.00299 D12 -0.00044 -0.00015 0.00001 0.00039 -0.00058 D13 0.00059 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85546 B7 0.01250 0.38842 B8 -0.00006 0.00037 0.22506 B9 -0.02930 0.00033 -0.10914 0.34007 B10 0.00053 0.00040 -0.00040 0.00913 0.37171 B11 0.00709 -0.00019 -0.00547 0.03951 0.00497 B12 -0.00012 -0.00005 0.00090 0.00036 -0.00028 B13 -0.00206 -0.00003 -0.00041 -0.00522 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00104 0.00006 0.00006 -0.00307 0.00067 A1 0.02904 -0.00217 0.00010 -0.00043 0.00006 A2 0.02768 0.00451 0.00046 -0.01023 -0.00033 A3 -0.09248 -0.00109 0.00198 -0.03041 0.00005 A4 0.04078 0.00535 0.00011 0.00453 -0.00022 A5 -0.14359 0.05035 0.00012 0.01924 0.00167 A6 0.01382 0.00450 -0.00040 0.00021 -0.00100 A7 0.00146 -0.00112 0.63458 -0.19757 0.02540 A8 -0.06724 0.00255 -0.61686 0.31841 -0.03053 A9 0.00022 0.00091 0.00359 0.03105 -0.00297 A10 -0.02994 -0.00013 0.00680 0.16724 -0.00882 A11 0.00010 0.00001 0.00054 -0.00118 0.00392 A12 0.00116 0.00061 -0.00255 0.03932 -0.00481 A13 -0.00033 0.00024 -0.00002 0.00093 0.00069 A14 -0.00080 0.00029 0.00003 0.00358 0.00152 D1 0.00342 0.00039 0.00228 -0.02176 0.00048 D2 -0.00126 -0.00066 -0.00166 0.02263 -0.00047 D3 -0.01037 -0.00081 0.00100 0.00833 0.00013 D4 0.02178 0.00161 0.00006 -0.03262 -0.00463 D5 0.00156 0.00259 -0.00042 -0.00014 0.00067 D6 -0.00011 0.00041 -0.01843 0.01260 -0.02662 D7 -0.04617 -0.00075 0.01803 0.04235 0.02922 D8 0.00079 0.00003 0.00748 -0.02212 -0.00429 D9 0.01087 0.00013 -0.01271 -0.00503 -0.01450 D10 -0.00074 0.00008 -0.00014 0.00031 0.00064 D11 -0.00013 0.00054 -0.00047 0.05063 -0.00064 D12 0.00101 0.00006 0.00054 0.00184 -0.00149 D13 -0.00087 0.00034 0.00022 0.00773 -0.00177 B11 B12 B13 B14 B15 B11 0.31650 B12 0.00464 0.38842 B13 0.01711 0.00742 0.73099 B14 -0.00046 0.00126 0.00610 0.39505 B15 -0.00002 -0.00014 0.00541 0.00327 0.40261 A1 0.00012 0.00022 -0.00019 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00098 -0.00007 -0.00004 A3 -0.00262 -0.00044 -0.00164 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00074 -0.00020 -0.00009 A5 -0.00872 -0.00124 0.00576 -0.00058 0.00037 A6 0.00020 -0.00002 -0.00072 -0.00015 0.00003 A7 0.05271 0.00317 0.00634 0.00318 -0.00118 A8 -0.03355 -0.00419 -0.00758 -0.00141 -0.01037 A9 -0.02707 -0.00227 0.00316 0.00033 -0.00146 A10 0.00869 -0.00041 -0.01197 0.00056 -0.00896 A11 0.03548 -0.00407 -0.04246 0.00174 -0.00512 A12 0.06175 -0.02507 0.00472 0.00817 -0.01500 A13 0.00534 -0.00223 0.04020 0.00087 -0.02164 A14 -0.00129 0.00539 0.04167 -0.02269 -0.00014 D1 -0.00188 -0.00056 -0.00077 -0.00018 -0.00043 D2 0.00176 0.00061 0.00100 0.00010 0.00010 D3 0.00103 0.00039 -0.00087 0.00038 0.00029 D4 0.00477 -0.00072 0.00106 -0.00032 0.00040 D5 -0.00044 -0.00008 0.00048 -0.00012 0.00048 D6 0.04808 -0.00200 0.00987 0.00192 0.00040 D7 -0.05503 0.00249 -0.00914 -0.00104 -0.00432 D8 0.03471 0.00386 -0.00158 -0.00083 0.00182 D9 -0.00164 -0.00533 0.01732 0.00289 -0.00597 D10 0.00620 -0.00318 -0.00293 0.00059 -0.00139 D11 0.01958 0.00214 0.01119 0.00078 -0.01241 D12 0.00123 -0.00022 0.00019 0.00041 -0.00055 D13 0.00695 -0.00038 0.00100 0.00007 -0.00606 A1 A2 A3 A4 A5 A1 0.26982 A2 0.00074 0.27409 A3 0.00581 0.03311 0.27999 A4 0.11812 0.00120 -0.00091 0.27659 A5 -0.17355 0.19711 -0.07499 0.14744 2.49919 A6 -0.00345 -0.02005 0.00653 0.01814 -0.27385 A7 -0.00065 -0.00026 -0.00775 -0.00018 -0.01223 A8 0.00069 0.02801 0.07618 0.01285 0.02792 A9 0.00018 -0.00789 0.00634 -0.00045 -0.01145 A10 0.00005 0.00736 -0.02331 0.01530 -0.06496 A11 0.00012 -0.00092 0.00013 0.00030 -0.00298 A12 0.00103 -0.00098 -0.00252 0.00002 -0.00917 A13 0.00042 -0.00004 -0.00063 -0.00007 -0.00152 A14 -0.00018 -0.00002 -0.00010 -0.00050 0.00060 D1 0.00398 -0.07874 -0.00374 0.00605 -0.01673 D2 0.00134 0.07730 0.00126 0.00080 0.00405 D3 -0.00460 -0.00215 -0.00277 -0.00580 -0.00115 D4 0.00053 0.09280 -0.02663 -0.00093 0.11325 D5 -0.00498 -0.00074 0.00075 0.00088 0.00877 D6 -0.00011 -0.00215 0.00199 -0.00014 0.00371 D7 -0.00212 -0.02192 0.09398 0.01501 -0.07571 D8 -0.00004 0.00272 -0.00007 -0.00017 -0.00047 D9 -0.00274 0.00428 -0.00476 0.00153 0.00377 D10 -0.00043 0.00007 -0.00092 -0.00030 -0.00029 D11 -0.00067 0.00009 -0.00069 0.00313 -0.01567 D12 -0.00003 0.00024 -0.00185 0.00074 0.00109 D13 -0.00010 -0.00052 -0.00164 -0.00025 0.00329 A6 A7 A8 A9 A10 A6 0.29796 A7 0.00216 3.56974 A8 -0.00215 -3.61125 4.43581 A9 -0.00132 -0.07379 0.05392 0.27115 A10 -0.00012 -0.09862 0.48902 0.04838 0.77174 A11 0.00018 -0.00909 0.00748 -0.01303 -0.00933 A12 -0.00129 0.04683 0.03870 0.00797 0.05719 A13 -0.00001 0.00641 -0.00675 0.00031 -0.00020 A14 -0.00026 -0.00350 0.01628 0.00013 0.01020 D1 0.00013 -0.00820 0.06528 0.00392 -0.01496 D2 0.00043 0.00672 -0.05635 -0.00414 0.01511 D3 0.00089 -0.00313 0.04385 0.00072 0.03943 D4 -0.01000 0.00018 -0.00858 -0.03318 -0.01587 D5 -0.00614 0.00036 -0.00941 0.00073 -0.00314 D6 -0.00182 -0.02280 0.02750 0.08987 -0.10688 D7 -0.00068 0.02215 0.15781 -0.06145 0.24623 D8 0.00057 -0.13793 0.14585 -0.01219 -0.06903 D9 0.00046 0.15579 -0.24438 0.07398 -0.08877 D10 0.00003 -0.00382 0.00673 -0.00485 0.00710 D11 -0.00023 -0.00890 0.17603 -0.00091 0.16896 D12 0.00029 -0.00539 0.00450 0.00246 0.01790 D13 0.00009 -0.00400 0.03666 0.00307 0.03846 A11 A12 A13 A14 D1 A11 0.29691 A12 0.15329 0.40413 A13 0.00325 0.02530 0.27216 A14 -0.01824 -0.01337 0.11926 0.27677 D1 -0.00148 -0.00062 -0.00027 0.00043 0.15519 D2 0.00131 0.00037 0.00034 -0.00002 -0.12705 D3 -0.00002 -0.00106 -0.00015 -0.00022 -0.00997 D4 0.00026 0.00174 0.00031 0.00031 -0.07642 D5 0.00010 -0.00085 0.00040 0.00028 0.01726 D6 -0.00667 0.03475 0.00641 0.00042 -0.00039 D7 0.00569 -0.02287 -0.00784 0.00091 0.07864 D8 0.01619 -0.00065 0.00037 0.00134 0.00148 D9 -0.02342 0.02813 0.00155 -0.00050 0.00071 D10 0.01318 0.01396 0.00022 0.00031 -0.00019 D11 -0.00768 0.05281 -0.00224 0.01205 0.00185 D12 0.00342 0.00068 -0.00351 -0.00038 -0.00081 D13 0.00459 0.01469 0.00041 0.00376 -0.00112 D2 D3 D4 D5 D6 D2 0.12662 D3 0.00001 0.13844 D4 0.05720 -0.13164 0.40731 D5 -0.00015 0.04894 -0.06927 0.09564 D6 0.00029 -0.00025 0.00071 0.00077 0.49904 D7 -0.07793 0.04332 -0.27101 -0.00267 -0.50271 D8 -0.00140 -0.00043 -0.00113 0.00001 0.15663 D9 -0.00065 0.01330 -0.01619 -0.00103 0.18060 D10 0.00024 -0.00071 0.00149 -0.00063 -0.00131 D11 -0.00140 0.01599 -0.01648 -0.00193 0.00259 D12 0.00119 -0.00029 0.00148 -0.00017 -0.00620 D13 0.00100 -0.00047 0.00112 0.00060 -0.00221 D7 D8 D9 D10 D11 D7 0.88110 D8 -0.15438 0.24089 D9 -0.16091 -0.12504 0.28576 D10 0.00293 0.00190 -0.00152 0.10280 D11 0.07476 0.00504 0.01404 -0.09710 0.22227 D12 0.00502 -0.00203 -0.00163 -0.03222 0.03252 D13 0.01396 -0.00098 0.01056 -0.04261 0.07854 D12 D13 D12 0.08955 D13 -0.01481 0.09936 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 86.08721 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68883 0.00000 -0.00128 -0.00472 -0.00601 4.68283 B2 2.02980 0.00001 -0.00019 0.05168 0.05149 2.08128 B3 2.04772 0.00000 -0.00004 0.00909 0.00905 2.05677 B4 2.04830 0.00000 -0.00007 -0.00273 -0.00280 2.04549 B5 2.02438 0.00002 -0.00007 -0.01417 -0.01424 2.01013 B6 2.48869 -0.00002 0.00011 -0.00240 -0.00229 2.48640 B7 2.03327 0.00001 -0.00016 0.03994 0.03978 2.07306 B8 4.12556 0.00001 0.00146 -0.00653 -0.00508 4.12049 B9 2.98102 -0.00002 0.00181 0.00315 0.00495 2.98597 B10 2.04775 0.00000 -0.00006 0.01570 0.01564 2.06339 B11 2.84376 -0.00001 -0.00042 -0.00101 -0.00143 2.84233 B12 2.03328 0.00001 -0.00016 0.04227 0.04210 2.07538 B13 2.48869 -0.00002 0.00012 -0.00200 -0.00188 2.48680 B14 2.02978 0.00000 -0.00014 0.03892 0.03878 2.06856 B15 2.02438 0.00002 -0.00008 -0.01377 -0.01385 2.01053 A1 2.65645 0.00001 0.00005 -0.00163 -0.00158 2.65487 A2 1.56036 0.00000 0.00111 -0.00107 0.00005 1.56041 A3 2.35833 0.00000 0.00219 0.00078 0.00296 2.36129 A4 1.59811 0.00000 -0.00002 0.00224 0.00222 1.60033 A5 0.53374 -0.00002 0.00038 0.00080 0.00118 0.53493 A6 2.09238 0.00000 0.00002 0.00132 0.00135 2.09373 A7 2.39978 0.00001 -0.00129 -0.00243 -0.00372 2.39605 A8 1.91063 0.00001 -0.00108 -0.00018 -0.00126 1.90938 A9 1.89427 -0.00001 -0.00033 -0.00028 -0.00060 1.89367 A10 1.91062 0.00001 -0.00108 -0.00054 -0.00161 1.90901 A11 2.03620 -0.00001 0.00025 -0.00089 -0.00063 2.03556 A12 2.14634 0.00002 -0.00080 -0.00063 -0.00143 2.14491 A13 2.13034 0.00001 0.00016 -0.00092 -0.00077 2.12957 A14 2.12808 -0.00001 0.00006 0.00225 0.00231 2.13039 D1 2.75965 -0.00001 0.00419 0.00616 0.01035 2.77000 D2 0.74553 0.00000 0.00155 0.00608 0.00764 0.75316 D3 -0.50296 0.00000 0.00094 0.00486 0.00580 -0.49716 D4 2.52659 0.00000 -0.00341 0.00240 -0.00101 2.52558 D5 2.99945 0.00000 -0.00440 -0.00168 -0.00608 2.99337 D6 1.41246 -0.00001 -0.00640 0.00497 -0.00143 1.41103 D7 1.42315 -0.00002 -0.00473 0.00207 -0.00266 1.42049 D8 1.10848 0.00001 0.00235 -0.00411 -0.00176 1.10673 D9 -1.00316 0.00005 0.00263 -0.00289 -0.00026 -1.00341 D10 -1.58055 -0.00001 -0.00045 0.00330 0.00286 -1.57769 D11 1.42317 -0.00002 -0.00473 0.00166 -0.00307 1.42010 D12 -3.01422 0.00000 0.00410 0.00197 0.00608 -3.00814 D13 0.13206 0.00000 0.00515 0.00309 0.00824 0.14030 Item Value Threshold Pt 42 Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.051487 0.001800 NO RMS Displacement 0.014437 0.001200 NO Predicted change in energy=-1.647968D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.478045( 1) 3 3 H 2 1.101368( 2) 1 152.113( 16) 4 4 H 1 1.088395( 3) 2 89.405( 17) 3 158.709( 30) 0 5 5 H 1 1.082429( 4) 2 135.292( 18) 3 43.153( 31) 0 6 6 H 2 1.063716( 5) 1 91.692( 19) 4 -28.485( 32) 0 7 7 C 2 1.315748( 6) 1 30.649( 20) 4 144.705( 33) 0 8 8 H 7 1.097015( 7) 2 119.962( 21) 1 171.508( 34) 0 9 9 H 1 2.180467( 8) 7 137.284( 22) 2 80.846( 35) 0 10 10 C 1 1.580107( 9) 7 109.399( 23) 2 81.388( 36) 0 11 11 H 10 1.091898( 10) 1 108.499( 24) 7 63.411( 37) 0 12 12 C 10 1.504096( 11) 1 109.378( 25) 7 -57.491( 38) 0 13 13 H 12 1.098243( 12) 10 116.629( 26) 1 -90.395( 39) 0 14 14 C 12 1.315960( 13) 10 122.894( 27) 1 81.366( 40) 0 15 15 H 14 1.094632( 14) 12 122.015( 28) 10 -172.354( 41) 0 16 16 H 14 1.063927( 15) 12 122.063( 29) 10 8.039( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.478045 3 1 0 0.515141 0.000000 3.451513 4 1 0 -1.014056 -0.395178 0.011307 5 1 0 0.555522 -0.520816 -0.769284 6 1 0 -1.054881 0.133154 2.509455 7 6 0 0.650805 -0.162314 1.346100 8 1 0 1.740404 -0.289412 1.353948 9 1 0 -0.544224 1.640785 -1.328941 10 6 0 -0.064323 1.534778 -0.370211 11 1 0 0.956187 1.913024 -0.458136 12 6 0 -0.816513 2.275485 0.701175 13 1 0 -1.901883 2.371580 0.563789 14 6 0 -0.261092 2.654635 1.832326 15 1 0 -0.847225 3.082483 2.651847 16 1 0 0.785474 2.569814 2.003924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.478045 0.000000 3 H 3.489744 1.101368 0.000000 4 H 1.088395 2.696159 3.785450 0.000000 5 H 1.082429 3.335416 4.253000 1.757465 0.000000 6 H 2.725411 1.063716 1.835804 2.553731 3.710957 7 C 1.503954 1.315748 2.116014 2.146546 2.147662 8 H 2.223947 2.091974 2.446386 3.066092 2.442459 9 H 2.180467 4.181088 5.164026 2.482368 2.489011 10 C 1.580107 3.236084 4.158953 2.184554 2.183789 11 H 2.187200 3.632507 4.374875 3.070835 2.486146 12 C 2.517176 3.000299 3.809921 2.765390 3.444420 13 H 3.091830 3.592482 4.450320 2.957774 4.022671 14 C 3.236152 2.744487 3.204902 3.631037 4.185538 15 H 4.153527 3.201515 3.463699 4.369716 5.162906 16 H 3.352107 2.728681 2.961847 4.000001 4.158792 6 7 8 9 10 6 H 0.000000 7 C 2.085680 0.000000 8 H 3.054075 1.097015 0.000000 9 H 4.155358 3.440218 4.017845 0.000000 10 C 3.352346 2.517390 3.091510 1.077360 0.000000 11 H 4.002365 2.766867 2.957933 1.756032 1.091898 12 C 2.813588 2.917502 3.680032 2.144378 1.504096 13 H 3.084409 3.680876 4.579464 2.441256 2.224684 14 C 2.728822 3.000530 3.591970 3.331916 2.478703 15 H 2.960057 3.804968 4.444102 4.244641 3.484416 16 H 3.095122 2.813431 3.083753 3.706640 2.725797 11 12 13 14 15 11 H 0.000000 12 C 2.148917 0.000000 13 H 3.069718 1.098243 0.000000 14 C 2.697771 1.315960 2.093204 0.000000 15 H 3.780466 2.111234 2.444929 1.094632 0.000000 16 H 2.553870 2.085700 3.055352 1.063927 1.829847 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.113 C2-C1-H4= 89.4048 C2-C1-H5=135.292 H4-C1-H5=108.1104 C1-C2-H6= 91.6921 H3-C2-H6=115.9601 C1-C2-C7= 30.6491 H3-C2-C7=121.9412 H6-C2-C7=122.0977 C2-C7-H8=119.9617 C2-C1-H9=127.5516 H4-C1-H9= 92.6942 H5-C1-H9= 93.2679 C2-C1-C10=103.5501 H4-C1-C10=108.4921 H5-C1-C10=108.7676 H9-C1-C10= 27.8881 C1-C10-H11=108.4993 C1-C10-C12=109.3781 H11-C10-C12=110.7422 C10-C12-H13=116.6292 C10-C12-C14=122.8943 H13-C12-C14=119.9627 C12-C14-H15=122.0153 C12-C14-H16=122.0625 H15-C14-H16=115.9211 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760060 1.217702 -0.214243 2 6 0 1.339492 -1.190145 -0.299309 3 1 0 1.726610 -2.114944 0.156648 4 1 0 0.812958 1.257176 -1.300635 5 1 0 1.232196 2.109165 0.178229 6 1 0 0.897506 -1.294850 -1.261170 7 6 0 1.425911 -0.025838 0.307415 8 1 0 1.882244 0.040733 1.302789 9 1 0 -1.231433 2.104807 -0.176296 10 6 0 -0.760970 1.217559 0.213783 11 1 0 -0.814180 1.256738 1.303680 12 6 0 -1.426024 -0.026682 -0.307632 13 1 0 -1.882762 0.040005 -1.304166 14 6 0 -1.339013 -1.191298 0.298872 15 1 0 -1.723195 -2.111189 -0.153262 16 1 0 -0.896680 -1.295440 1.260868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6027469 3.5954928 2.3071576 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4716019028 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.675091823 A.U. after 13 cycles Convg = 0.3865D-08 -V/T = 2.0019 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.32D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003975648 0.001288675 0.001269027 2 6 0.017077333 -0.013544820 0.019797452 3 1 -0.008456869 -0.001958216 -0.016399234 4 1 0.002949538 0.001437165 0.000167351 5 1 0.000105191 -0.000529539 -0.000630256 6 1 -0.005309739 0.000107607 0.000810582 7 6 0.015642349 -0.004556438 -0.000689504 8 1 -0.014499155 0.001331110 -0.000238357 9 1 -0.001673879 0.000519342 -0.003991475 10 6 0.007564544 0.000042464 0.005004337 11 1 -0.005132507 -0.002111392 0.000816626 12 6 -0.015964467 0.003524177 -0.003876689 13 1 0.015175444 -0.001045353 0.001671238 14 6 -0.015957694 0.019015964 0.006885030 15 1 0.007311737 -0.003845870 -0.011616512 16 1 0.005143822 0.000325123 0.001020384 ------------------------------------------------------------------- Cartesian Forces: Max 0.019797452 RMS 0.008282021 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009890( 1) 3 H 2 -0.018450( 2) 1 -0.000407( 16) 4 H 1 -0.003268( 3) 2 -0.000414( 17) 3 -0.002359( 30) 0 5 H 1 0.000757( 4) 2 0.000269( 18) 3 0.000452( 31) 0 6 H 2 0.005303( 5) 1 0.001315( 19) 4 0.001122( 32) 0 7 C 2 -0.010686( 6) 1 -0.017406( 20) 4 0.001788( 33) 0 8 H 7 -0.014557( 7) 2 0.000333( 21) 1 0.000623( 34) 0 9 H 1 0.003241( 8) 7 0.011975( 22) 2 0.000634( 35) 0 10 C 1 0.015547( 9) 7 0.064471( 23) 2 0.027843( 36) 0 11 H 10 -0.005594( 10) 1 -0.000562( 24) 7 -0.000616( 37) 0 12 C 10 0.006783( 11) 1 0.076341( 25) 7 -0.018640( 38) 0 13 H 12 -0.015298( 12) 10 -0.000132( 26) 1 -0.000704( 39) 0 14 C 12 -0.000204( 13) 10 0.022817( 27) 1 0.030287( 40) 0 15 H 14 -0.014115( 14) 12 -0.001278( 28) 10 -0.003315( 41) 0 16 H 14 0.005199( 15) 12 0.000907( 29) 10 0.001047( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.076341150 RMS 0.018653521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 9 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28595 B2 0.00099 0.33562 B3 0.00156 -0.00009 0.36133 B4 0.00691 0.00029 0.00406 0.37478 B5 -0.00183 0.00333 0.00067 -0.00016 0.42100 B6 -0.18170 0.00427 0.00425 -0.00721 0.00845 B7 0.00019 0.00130 -0.00028 0.00120 -0.00013 B8 0.00085 0.00011 0.00043 0.00058 0.00009 B9 0.02857 0.00049 0.00575 0.00497 -0.00302 B10 -0.00001 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00538 0.00006 0.00016 -0.00064 0.00066 B12 -0.00006 -0.00005 0.00042 0.00008 0.00004 B13 0.00330 -0.00019 0.00035 -0.00009 0.00156 B14 0.00010 0.00013 0.00004 0.00003 0.00019 B15 0.00068 0.00019 -0.00003 -0.00002 -0.00008 A1 0.00877 0.00042 0.00096 0.00108 -0.02011 A2 0.00950 -0.00096 -0.00367 -0.01602 0.00217 A3 0.07986 0.00222 -0.00690 0.00076 -0.00018 A4 0.00010 -0.02340 0.00137 -0.00060 0.00043 A5 0.42624 -0.03563 0.02902 -0.00797 0.03595 A6 -0.00605 -0.00178 -0.00400 0.00124 0.00523 A7 -0.00684 -0.00029 0.00297 0.00279 -0.00050 A8 0.07097 0.00155 -0.01156 -0.01214 -0.00738 A9 -0.00202 0.00014 0.00396 -0.00063 -0.00024 A10 0.02774 0.00185 -0.00321 0.00567 -0.01143 A11 0.00022 0.00014 0.00110 -0.00013 0.00005 A12 -0.00076 0.00053 -0.00002 0.00035 0.00078 A13 0.00016 -0.00006 0.00006 0.00002 -0.00011 A14 0.00027 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00355 0.00037 0.01381 0.00386 -0.00209 D2 0.00442 -0.00010 -0.01457 -0.00405 0.00040 D3 0.00964 0.00167 -0.00219 -0.00054 -0.00718 D4 -0.00490 -0.00215 -0.00759 0.01097 0.01021 D5 -0.00302 -0.00041 -0.00014 0.00058 0.00075 D6 -0.00014 -0.00006 -0.00060 -0.00003 -0.00015 D7 0.04473 0.00184 0.01328 -0.01416 -0.01441 D8 -0.00146 -0.00004 0.00063 0.00015 -0.00009 D9 -0.00089 0.00073 -0.00161 0.00062 -0.00436 D10 0.00045 0.00014 -0.00056 0.00024 -0.00047 D11 0.00071 0.00076 -0.00098 -0.00034 -0.00294 D12 -0.00043 -0.00015 0.00001 0.00037 -0.00056 D13 0.00063 0.00031 0.00011 0.00018 0.00025 B6 B7 B8 B9 B10 B6 0.85980 B7 0.01293 0.34236 B8 -0.00009 0.00037 0.23134 B9 -0.02957 0.00031 -0.11142 0.33771 B10 0.00055 0.00042 -0.00049 0.00925 0.35385 B11 0.00736 -0.00020 -0.00570 0.03997 0.00510 B12 -0.00015 -0.00006 0.00088 0.00036 -0.00028 B13 -0.00222 -0.00004 -0.00040 -0.00534 0.00140 B14 -0.00031 -0.00005 -0.00035 0.00129 -0.00009 B15 0.00104 0.00005 0.00006 -0.00309 0.00067 A1 0.02854 -0.00217 0.00008 -0.00042 0.00006 A2 0.02775 0.00461 0.00046 -0.00997 -0.00032 A3 -0.09268 -0.00102 0.00201 -0.03035 0.00003 A4 0.04079 0.00542 0.00012 0.00455 -0.00022 A5 -0.14370 0.05154 0.00012 0.01916 0.00159 A6 0.01325 0.00429 -0.00037 0.00023 -0.00100 A7 0.00140 -0.00114 0.66439 -0.21689 0.02573 A8 -0.06794 0.00252 -0.64662 0.34045 -0.03094 A9 0.00025 0.00095 0.00382 0.03041 -0.00309 A10 -0.03004 -0.00012 0.00705 0.16954 -0.00890 A11 0.00008 0.00000 0.00049 -0.00121 0.00396 A12 0.00126 0.00062 -0.00265 0.03985 -0.00476 A13 -0.00035 0.00024 -0.00003 0.00095 0.00071 A14 -0.00081 0.00029 0.00004 0.00354 0.00153 D1 0.00338 0.00036 0.00230 -0.02172 0.00045 D2 -0.00112 -0.00064 -0.00168 0.02260 -0.00044 D3 -0.01079 -0.00088 0.00099 0.00842 0.00014 D4 0.02220 0.00178 0.00005 -0.03236 -0.00462 D5 0.00155 0.00268 -0.00042 -0.00021 0.00067 D6 -0.00008 0.00044 -0.01782 0.01262 -0.02721 D7 -0.04622 -0.00077 0.01742 0.04305 0.02978 D8 0.00076 0.00003 0.00789 -0.02228 -0.00447 D9 0.01115 0.00011 -0.01306 -0.00529 -0.01465 D10 -0.00076 0.00008 -0.00014 0.00036 0.00065 D11 0.00011 0.00053 -0.00044 0.05150 -0.00067 D12 0.00107 0.00007 0.00054 0.00186 -0.00149 D13 -0.00093 0.00034 0.00023 0.00780 -0.00178 B11 B12 B13 B14 B15 B11 0.31722 B12 0.00486 0.33981 B13 0.01731 0.00780 0.73439 B14 -0.00048 0.00130 0.00655 0.34953 B15 -0.00003 -0.00013 0.00506 0.00333 0.42045 A1 0.00012 0.00022 -0.00023 -0.00003 -0.00001 A2 -0.00015 -0.00020 -0.00099 -0.00007 -0.00004 A3 -0.00261 -0.00043 -0.00161 -0.00021 -0.00030 A4 0.00043 0.00032 -0.00077 -0.00022 -0.00008 A5 -0.00892 -0.00129 0.00587 -0.00054 0.00040 A6 0.00019 -0.00002 -0.00071 -0.00016 0.00002 A7 0.05271 0.00324 0.00624 0.00324 -0.00122 A8 -0.03359 -0.00427 -0.00738 -0.00159 -0.01032 A9 -0.02681 -0.00235 0.00313 0.00034 -0.00144 A10 0.00917 -0.00056 -0.01195 0.00042 -0.00894 A11 0.03454 -0.00380 -0.04195 0.00172 -0.00505 A12 0.06250 -0.02541 0.00567 0.00820 -0.01495 A13 0.00536 -0.00221 0.03981 0.00048 -0.02071 A14 -0.00127 0.00547 0.04178 -0.02337 0.00066 D1 -0.00185 -0.00057 -0.00073 -0.00019 -0.00041 D2 0.00173 0.00063 0.00100 0.00011 0.00010 D3 0.00108 0.00038 -0.00090 0.00039 0.00030 D4 0.00473 -0.00074 0.00104 -0.00032 0.00037 D5 -0.00044 -0.00008 0.00048 -0.00012 0.00046 D6 0.04907 -0.00191 0.01001 0.00200 0.00039 D7 -0.05613 0.00241 -0.00906 -0.00117 -0.00424 D8 0.03455 0.00396 -0.00151 -0.00085 0.00178 D9 -0.00119 -0.00539 0.01736 0.00300 -0.00587 D10 0.00616 -0.00328 -0.00308 0.00063 -0.00142 D11 0.01968 0.00228 0.01146 0.00069 -0.01232 D12 0.00116 -0.00025 0.00013 0.00045 -0.00054 D13 0.00697 -0.00041 0.00077 0.00000 -0.00606 A1 A2 A3 A4 A5 A1 0.26810 A2 0.00077 0.27373 A3 0.00580 0.03343 0.27972 A4 0.11691 0.00124 -0.00091 0.27485 A5 -0.17252 0.19542 -0.07370 0.14661 2.48580 A6 -0.00280 -0.01996 0.00635 0.01787 -0.27120 A7 -0.00062 -0.00025 -0.00779 -0.00019 -0.01190 A8 0.00069 0.02746 0.07606 0.01305 0.02649 A9 0.00019 -0.00781 0.00629 -0.00046 -0.01154 A10 0.00018 0.00742 -0.02326 0.01536 -0.06607 A11 0.00012 -0.00092 0.00017 0.00030 -0.00295 A12 0.00102 -0.00096 -0.00250 0.00001 -0.00962 A13 0.00041 -0.00004 -0.00061 -0.00008 -0.00153 A14 -0.00020 -0.00002 -0.00010 -0.00053 0.00054 D1 0.00409 -0.07842 -0.00394 0.00630 -0.01751 D2 0.00132 0.07701 0.00149 0.00081 0.00429 D3 -0.00459 -0.00206 -0.00272 -0.00619 -0.00106 D4 0.00045 0.09230 -0.02658 -0.00079 0.11363 D5 -0.00519 -0.00076 0.00075 0.00100 0.00935 D6 -0.00010 -0.00214 0.00199 -0.00014 0.00355 D7 -0.00199 -0.02147 0.09359 0.01514 -0.07545 D8 -0.00004 0.00269 -0.00005 -0.00017 -0.00051 D9 -0.00268 0.00426 -0.00472 0.00164 0.00441 D10 -0.00041 0.00006 -0.00092 -0.00027 -0.00028 D11 -0.00060 0.00009 -0.00068 0.00323 -0.01594 D12 -0.00002 0.00024 -0.00183 0.00076 0.00108 D13 -0.00009 -0.00053 -0.00162 -0.00023 0.00337 A6 A7 A8 A9 A10 A6 0.29608 A7 0.00212 3.69272 A8 -0.00203 -3.73438 4.56691 A9 -0.00132 -0.07356 0.05358 0.26996 A10 -0.00017 -0.09835 0.49537 0.04798 0.77977 A11 0.00018 -0.00927 0.00772 -0.01303 -0.00946 A12 -0.00130 0.04681 0.03953 0.00772 0.05826 A13 -0.00001 0.00633 -0.00654 0.00029 -0.00010 A14 -0.00026 -0.00352 0.01616 0.00010 0.01017 D1 0.00027 -0.00826 0.06518 0.00387 -0.01490 D2 0.00035 0.00675 -0.05638 -0.00408 0.01501 D3 0.00089 -0.00313 0.04405 0.00075 0.03995 D4 -0.01027 0.00025 -0.00897 -0.03311 -0.01643 D5 -0.00650 0.00038 -0.00937 0.00070 -0.00319 D6 -0.00182 -0.01910 0.02294 0.09035 -0.10807 D7 -0.00071 0.01842 0.16543 -0.06200 0.25016 D8 0.00057 -0.13748 0.14528 -0.01215 -0.06889 D9 0.00041 0.15496 -0.24519 0.07388 -0.09025 D10 0.00002 -0.00395 0.00693 -0.00496 0.00700 D11 -0.00026 -0.00905 0.17872 -0.00089 0.17191 D12 0.00029 -0.00532 0.00437 0.00244 0.01756 D13 0.00008 -0.00398 0.03708 0.00306 0.03861 A11 A12 A13 A14 D1 A11 0.29486 A12 0.15210 0.40420 A13 0.00268 0.02457 0.27110 A14 -0.01801 -0.01300 0.11861 0.27561 D1 -0.00144 -0.00062 -0.00026 0.00044 0.15410 D2 0.00128 0.00038 0.00034 -0.00002 -0.12599 D3 -0.00001 -0.00105 -0.00015 -0.00020 -0.00973 D4 0.00021 0.00170 0.00030 0.00029 -0.07631 D5 0.00010 -0.00086 0.00038 0.00025 0.01717 D6 -0.00656 0.03528 0.00644 0.00043 -0.00040 D7 0.00565 -0.02329 -0.00778 0.00091 0.07845 D8 0.01612 -0.00027 0.00037 0.00138 0.00147 D9 -0.02317 0.02732 0.00158 -0.00051 0.00074 D10 0.01366 0.01431 0.00017 0.00032 -0.00020 D11 -0.00804 0.05284 -0.00201 0.01196 0.00183 D12 0.00355 0.00045 -0.00379 -0.00048 -0.00081 D13 0.00479 0.01468 0.00074 0.00369 -0.00111 D2 D3 D4 D5 D6 D2 0.12557 D3 0.00004 0.13823 D4 0.05686 -0.13170 0.40704 D5 -0.00015 0.04870 -0.06895 0.09482 D6 0.00030 -0.00024 0.00064 0.00078 0.49031 D7 -0.07771 0.04397 -0.27103 -0.00279 -0.49397 D8 -0.00140 -0.00043 -0.00112 0.00000 0.15758 D9 -0.00065 0.01377 -0.01679 -0.00110 0.18246 D10 0.00024 -0.00069 0.00143 -0.00064 -0.00137 D11 -0.00141 0.01645 -0.01693 -0.00199 0.00255 D12 0.00119 -0.00029 0.00146 -0.00017 -0.00622 D13 0.00099 -0.00041 0.00103 0.00057 -0.00217 D7 D8 D9 D10 D11 D7 0.87413 D8 -0.15532 0.24090 D9 -0.16192 -0.12520 0.28750 D10 0.00310 0.00202 -0.00160 0.10198 D11 0.07659 0.00505 0.01468 -0.09609 0.22345 D12 0.00501 -0.00197 -0.00160 -0.03205 0.03238 D13 0.01437 -0.00089 0.01088 -0.04240 0.07889 D12 D13 D12 0.08935 D13 -0.01456 0.09896 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 116.14358 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68283 0.00269 0.00468 0.00036 0.00504 4.68786 B2 2.08128 -0.01112 -0.05081 0.00106 -0.04976 2.03152 B3 2.05677 -0.00158 -0.00894 0.00016 -0.00878 2.04799 B4 2.04549 0.00033 0.00269 -0.00002 0.00267 2.04816 B5 2.01013 0.00400 0.01395 -0.00020 0.01375 2.02388 B6 2.48640 -0.00165 0.00235 -0.00009 0.00226 2.48867 B7 2.07306 -0.00849 -0.03927 0.00079 -0.03849 2.03457 B8 4.12049 0.00189 0.00640 -0.00060 0.00580 4.12628 B9 2.98597 0.00236 -0.00316 -0.00059 -0.00374 2.98223 B10 2.06339 -0.00305 -0.01544 0.00028 -0.01516 2.04823 B11 2.84233 0.00107 0.00098 0.00012 0.00110 2.84343 B12 2.07538 -0.00892 -0.04156 0.00084 -0.04072 2.03466 B13 2.48680 0.00030 0.00196 -0.00008 0.00188 2.48868 B14 2.06856 -0.00874 -0.03827 0.00076 -0.03751 2.03105 B15 2.01053 0.00384 0.01355 -0.00019 0.01337 2.02390 A1 2.65487 -0.00018 0.00160 -0.00004 0.00155 2.65643 A2 1.56041 -0.00073 0.00106 -0.00040 0.00066 1.56107 A3 2.36129 -0.00046 -0.00077 -0.00074 -0.00151 2.35978 A4 1.60033 0.00007 -0.00219 0.00005 -0.00214 1.59819 A5 0.53493 -0.00323 -0.00081 -0.00012 -0.00093 0.53400 A6 2.09373 -0.00001 -0.00131 0.00001 -0.00130 2.09242 A7 2.39605 0.00263 0.00241 0.00041 0.00282 2.39887 A8 1.90938 0.01017 0.00020 0.00037 0.00057 1.90994 A9 1.89367 -0.00026 0.00026 0.00010 0.00036 1.89403 A10 1.90901 0.01092 0.00055 0.00037 0.00091 1.90992 A11 2.03556 0.00003 0.00086 -0.00011 0.00075 2.03631 A12 2.14491 0.00312 0.00066 0.00028 0.00094 2.14585 A13 2.12957 -0.00015 0.00091 -0.00007 0.00084 2.13041 A14 2.13039 -0.00007 -0.00221 0.00002 -0.00220 2.12820 D1 2.77000 -0.00104 -0.00622 -0.00136 -0.00759 2.76241 D2 0.75316 0.00111 -0.00614 -0.00046 -0.00660 0.74656 D3 -0.49716 0.00110 -0.00488 -0.00026 -0.00514 -0.50230 D4 2.52558 0.00182 -0.00242 0.00119 -0.00123 2.52435 D5 2.99337 0.00007 0.00169 0.00148 0.00318 2.99655 D6 1.41103 0.00406 -0.00502 0.00224 -0.00279 1.40824 D7 1.42049 0.00535 -0.00210 0.00163 -0.00047 1.42002 D8 1.10673 -0.00205 0.00416 -0.00084 0.00332 1.11004 D9 -1.00341 -0.00821 0.00298 -0.00091 0.00207 -1.00134 D10 -1.57769 0.00141 -0.00335 0.00018 -0.00318 -1.58086 D11 1.42010 0.00736 -0.00170 0.00162 -0.00007 1.42002 D12 -3.00814 -0.00103 -0.00199 -0.00138 -0.00337 -3.01151 D13 0.14030 -0.00023 -0.00309 -0.00172 -0.00481 0.13549 Item Value Threshold Pt 42 Converged? Maximum Force 0.011124 0.000450 NO RMS Force 0.004489 0.000300 NO Maximum Displacement 0.049759 0.001800 NO RMS Displacement 0.013820 0.001200 NO Predicted change in energy=-1.358342D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.480709( 1) 3 3 H 2 1.075036( 2) 1 152.202( 16) 4 4 H 1 1.083749( 3) 2 89.443( 17) 3 158.275( 30) 0 5 5 H 1 1.083841( 4) 2 135.206( 18) 3 42.775( 31) 0 6 6 H 2 1.070992( 5) 1 91.570( 19) 4 -28.780( 32) 0 7 7 C 2 1.316945( 6) 1 30.596( 20) 4 144.635( 33) 0 8 8 H 7 1.076649( 7) 2 119.887( 21) 1 171.690( 34) 0 9 9 H 1 2.183535( 8) 7 137.445( 22) 2 80.686( 35) 0 10 10 C 1 1.578126( 9) 7 109.432( 23) 2 81.361( 36) 0 11 11 H 10 1.083878( 10) 1 108.520( 24) 7 63.601( 37) 0 12 12 C 10 1.504676( 11) 1 109.430( 25) 7 -57.373( 38) 0 13 13 H 12 1.076695( 12) 10 116.672( 26) 1 -90.577( 39) 0 14 14 C 12 1.316953( 13) 10 122.948( 27) 1 81.361( 40) 0 15 15 H 14 1.074784( 14) 12 122.064( 28) 10 -172.547( 41) 0 16 16 H 14 1.071000( 15) 12 121.937( 29) 10 7.763( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.480709 3 1 0 0.501349 0.000000 3.431684 4 1 0 -1.006721 -0.401142 0.010539 5 1 0 0.560531 -0.518602 -0.769135 6 1 0 -1.062486 0.131480 2.510047 7 6 0 0.651392 -0.158067 1.347110 8 1 0 1.721213 -0.278836 1.355437 9 1 0 -0.560620 1.635573 -1.333578 10 6 0 -0.074809 1.532202 -0.370461 11 1 0 0.935461 1.914296 -0.460743 12 6 0 -0.830392 2.270010 0.701352 13 1 0 -1.894839 2.360588 0.567110 14 6 0 -0.276493 2.654734 1.832523 15 1 0 -0.853149 3.075236 2.636144 16 1 0 0.777340 2.571463 2.004403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480709 0.000000 3 H 3.468112 1.075036 0.000000 4 H 1.083749 2.697433 3.760242 0.000000 5 H 1.083841 3.338358 4.233123 1.754413 0.000000 6 H 2.728828 1.070992 1.819967 2.556235 3.716158 7 C 1.504660 1.316945 2.095936 2.143559 2.148659 8 H 2.208514 2.075226 2.424174 3.043901 2.432793 9 H 2.183535 4.187861 5.148844 2.480698 2.493199 10 C 1.578126 3.237655 4.139554 2.179780 2.183665 11 H 2.179885 3.632046 4.359354 3.058664 2.480861 12 C 2.516822 3.001434 3.792254 2.764664 3.445774 13 H 3.079676 3.581152 4.418130 2.953925 4.012994 14 C 3.237623 2.746671 3.195303 3.631974 4.187994 15 H 4.139347 3.195168 3.453205 4.359196 5.148795 16 H 3.351762 2.728286 2.953933 3.999343 4.157886 6 7 8 9 10 6 H 0.000000 7 C 2.091325 0.000000 8 H 3.041458 1.076649 0.000000 9 H 4.157839 3.445606 4.012795 0.000000 10 C 3.351844 2.516828 3.079655 1.083648 0.000000 11 H 3.999477 2.764727 2.953937 1.754362 1.083878 12 C 2.810437 2.916890 3.665397 2.148541 1.504676 13 H 3.071928 3.665421 4.545751 2.432776 2.208568 14 C 2.728302 3.001407 3.581099 3.338205 2.480704 15 H 2.953882 3.792031 4.417844 4.232835 3.467916 16 H 3.097443 2.810379 3.071849 3.715931 2.728772 11 12 13 14 15 11 H 0.000000 12 C 2.143650 0.000000 13 H 3.044052 1.076695 0.000000 14 C 2.697434 1.316953 2.075292 0.000000 15 H 3.760002 2.095787 2.424199 1.074784 0.000000 16 H 2.556132 2.091319 3.041516 1.071000 1.819720 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.202 C2-C1-H4= 89.4428 C2-C1-H5=135.2055 H4-C1-H5=108.0716 C1-C2-H6= 91.5697 H3-C2-H6=116.0031 C1-C2-C7= 30.5958 H3-C2-C7=122.0577 H6-C2-C7=121.9386 C2-C7-H8=119.8871 C2-C1-H9=127.6432 H4-C1-H9= 92.5616 H5-C1-H9= 93.3127 C2-C1-C10=103.5767 H4-C1-C10=108.5191 H5-C1-C10=108.8136 H9-C1-C10= 28.019 C1-C10-H11=108.52 C1-C10-C12=109.4305 H11-C10-C12=110.7646 C10-C12-H13=116.672 C10-C12-C14=122.9479 H13-C12-C14=119.8891 C12-C14-H15=122.0635 C12-C14-H16=121.9367 H15-C14-H16=115.9991 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760084 1.217645 -0.211621 2 6 0 1.340883 -1.192601 -0.297095 3 1 0 1.720612 -2.095580 0.145781 4 1 0 0.816315 1.258701 -1.293131 5 1 0 1.232921 2.109186 0.183717 6 1 0 0.893852 -1.296201 -1.264801 7 6 0 1.425044 -0.027120 0.310289 8 1 0 1.873335 0.037696 1.287021 9 1 0 -1.233069 2.108925 -0.183622 10 6 0 -0.760229 1.217576 0.211614 11 1 0 -0.816487 1.258583 1.293253 12 6 0 -1.425058 -0.027267 -0.310327 13 1 0 -1.873358 0.037513 -1.287108 14 6 0 -1.340750 -1.192732 0.297084 15 1 0 -1.720280 -2.095604 -0.145566 16 1 0 -0.893688 -1.296225 1.264795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6081791 3.6005763 2.3080056 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7752224076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.676689161 A.U. after 10 cycles Convg = 0.8616D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.51D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001171499 0.001208946 0.001167413 2 6 0.003605380 -0.012829426 0.003142417 3 1 0.000038545 -0.001917743 -0.000519445 4 1 -0.000012503 0.000240796 0.000232053 5 1 -0.000253631 -0.000019362 0.000003145 6 1 0.000085108 -0.000773177 0.000431633 7 6 0.001564478 -0.002995193 0.000085525 8 1 -0.000496893 -0.000370130 -0.000214620 9 1 0.000192824 0.000035791 -0.000104419 10 6 0.001182172 -0.000504160 0.001791378 11 1 -0.000093501 -0.000142761 0.000325456 12 6 -0.001521868 0.002678403 -0.001406561 13 1 0.000552415 0.000242127 -0.000312141 14 6 -0.003495629 0.012721345 -0.003442562 15 1 -0.000068796 0.001543568 -0.001197683 16 1 -0.000106601 0.000880975 0.000018412 ------------------------------------------------------------------- Cartesian Forces: Max 0.012829426 RMS 0.002943656 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009564( 1) 3 H 2 -0.000442( 2) 1 -0.000561( 16) 4 H 1 -0.000075( 3) 2 -0.000477( 17) 3 -0.002086( 30) 0 5 H 1 -0.000124( 4) 2 0.000247( 18) 3 0.000269( 31) 0 6 H 2 -0.000168( 5) 1 0.000883( 19) 4 0.001531( 32) 0 7 C 2 -0.011462( 6) 1 -0.016839( 20) 4 0.001022( 33) 0 8 H 7 -0.000454( 7) 2 0.000492( 21) 1 0.000718( 34) 0 9 H 1 0.000041( 8) 7 -0.000101( 22) 2 0.000606( 35) 0 10 C 1 0.018072( 9) 7 0.077125( 23) 2 0.028578( 36) 0 11 H 10 -0.000165( 10) 1 -0.000342( 24) 7 -0.000550( 37) 0 12 C 10 0.006672( 11) 1 0.076934( 25) 7 -0.018704( 38) 0 13 H 12 -0.000487( 12) 10 -0.000370( 26) 1 -0.000795( 39) 0 14 C 12 -0.001089( 13) 10 0.021732( 27) 1 0.030816( 40) 0 15 H 14 -0.000255( 14) 12 -0.001130( 28) 10 -0.003196( 41) 0 16 H 14 -0.000170( 15) 12 0.000760( 29) 10 0.001350( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.077125303 RMS 0.019123945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 10 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28487 B2 0.00100 0.39290 B3 0.00150 -0.00009 0.37143 B4 0.00691 0.00028 0.00406 0.37157 B5 -0.00184 0.00327 0.00067 -0.00015 0.40324 B6 -0.18114 0.00371 0.00426 -0.00720 0.00882 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00082 0.00010 0.00043 0.00059 0.00010 B9 0.02863 0.00051 0.00575 0.00500 -0.00306 B10 0.00001 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00528 0.00007 0.00018 -0.00066 0.00067 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00328 -0.00018 0.00035 -0.00008 0.00158 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00070 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00883 0.00078 0.00094 0.00108 -0.02129 A2 0.00965 -0.00093 -0.00364 -0.01618 0.00222 A3 0.07964 0.00215 -0.00688 0.00072 -0.00016 A4 0.00007 -0.02267 0.00137 -0.00060 -0.00063 A5 0.42603 -0.03504 0.02890 -0.00787 0.03618 A6 -0.00663 -0.00181 -0.00398 0.00118 0.00528 A7 -0.00692 -0.00027 0.00305 0.00282 -0.00052 A8 0.07073 0.00163 -0.01160 -0.01220 -0.00743 A9 -0.00200 0.00014 0.00397 -0.00065 -0.00024 A10 0.02813 0.00196 -0.00313 0.00569 -0.01156 A11 0.00021 0.00014 0.00109 -0.00012 0.00004 A12 -0.00071 0.00057 -0.00004 0.00035 0.00081 A13 0.00016 -0.00005 0.00006 0.00003 -0.00011 A14 0.00030 -0.00023 -0.00023 0.00004 -0.00010 D1 -0.00347 0.00038 0.01377 0.00396 -0.00213 D2 0.00436 -0.00010 -0.01454 -0.00415 0.00040 D3 0.00981 0.00162 -0.00219 -0.00054 -0.00725 D4 -0.00509 -0.00211 -0.00758 0.01104 0.01032 D5 -0.00305 -0.00037 -0.00016 0.00057 0.00075 D6 -0.00011 -0.00006 -0.00063 -0.00003 -0.00016 D7 0.04509 0.00187 0.01332 -0.01422 -0.01466 D8 -0.00147 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00064 0.00069 -0.00158 0.00062 -0.00452 D10 0.00045 0.00014 -0.00057 0.00025 -0.00050 D11 0.00081 0.00080 -0.00099 -0.00034 -0.00302 D12 -0.00044 -0.00015 0.00001 0.00038 -0.00059 D13 0.00061 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85533 B7 0.01251 0.38684 B8 -0.00006 0.00037 0.22522 B9 -0.02960 0.00032 -0.10921 0.34024 B10 0.00054 0.00040 -0.00040 0.00912 0.37115 B11 0.00725 -0.00020 -0.00549 0.03978 0.00498 B12 -0.00012 -0.00005 0.00090 0.00035 -0.00028 B13 -0.00220 -0.00003 -0.00040 -0.00525 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00103 0.00006 0.00006 -0.00310 0.00067 A1 0.02896 -0.00217 0.00009 -0.00043 0.00006 A2 0.02755 0.00451 0.00046 -0.01014 -0.00032 A3 -0.09255 -0.00109 0.00197 -0.03031 0.00005 A4 0.04072 0.00535 0.00011 0.00463 -0.00022 A5 -0.14364 0.05038 0.00012 0.01909 0.00166 A6 0.01380 0.00450 -0.00040 0.00019 -0.00100 A7 0.00145 -0.00112 0.63578 -0.19835 0.02532 A8 -0.06775 0.00254 -0.61812 0.32218 -0.03050 A9 0.00027 0.00091 0.00360 0.03104 -0.00300 A10 -0.03038 -0.00014 0.00677 0.17019 -0.00884 A11 0.00010 0.00001 0.00054 -0.00117 0.00392 A12 0.00129 0.00061 -0.00258 0.03993 -0.00479 A13 -0.00035 0.00024 -0.00002 0.00093 0.00069 A14 -0.00082 0.00029 0.00003 0.00364 0.00152 D1 0.00331 0.00039 0.00228 -0.02174 0.00048 D2 -0.00110 -0.00066 -0.00165 0.02263 -0.00047 D3 -0.01064 -0.00083 0.00100 0.00859 0.00013 D4 0.02206 0.00165 0.00008 -0.03291 -0.00463 D5 0.00156 0.00262 -0.00042 -0.00016 0.00067 D6 -0.00009 0.00041 -0.01939 0.01290 -0.02671 D7 -0.04662 -0.00076 0.01897 0.04334 0.02930 D8 0.00078 0.00003 0.00748 -0.02212 -0.00428 D9 0.01079 0.00013 -0.01270 -0.00525 -0.01451 D10 -0.00077 0.00008 -0.00013 0.00031 0.00064 D11 -0.00010 0.00054 -0.00046 0.05185 -0.00064 D12 0.00105 0.00006 0.00054 0.00186 -0.00150 D13 -0.00094 0.00035 0.00022 0.00796 -0.00177 B11 B12 B13 B14 B15 B11 0.31669 B12 0.00465 0.38673 B13 0.01721 0.00743 0.73093 B14 -0.00046 0.00126 0.00611 0.39349 B15 -0.00002 -0.00014 0.00537 0.00327 0.40322 A1 0.00012 0.00022 -0.00021 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00100 -0.00007 -0.00004 A3 -0.00261 -0.00044 -0.00163 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00076 -0.00020 -0.00009 A5 -0.00880 -0.00124 0.00579 -0.00058 0.00038 A6 0.00020 -0.00002 -0.00072 -0.00016 0.00003 A7 0.05285 0.00316 0.00639 0.00319 -0.00118 A8 -0.03330 -0.00419 -0.00744 -0.00142 -0.01048 A9 -0.02705 -0.00227 0.00318 0.00033 -0.00146 A10 0.00894 -0.00043 -0.01194 0.00053 -0.00903 A11 0.03544 -0.00405 -0.04245 0.00174 -0.00511 A12 0.06190 -0.02508 0.00486 0.00816 -0.01504 A13 0.00537 -0.00223 0.04018 0.00085 -0.02161 A14 -0.00127 0.00540 0.04167 -0.02272 -0.00014 D1 -0.00187 -0.00056 -0.00075 -0.00019 -0.00043 D2 0.00175 0.00061 0.00101 0.00010 0.00011 D3 0.00105 0.00039 -0.00094 0.00038 0.00029 D4 0.00477 -0.00073 0.00109 -0.00032 0.00040 D5 -0.00045 -0.00008 0.00049 -0.00012 0.00048 D6 0.04807 -0.00200 0.00991 0.00192 0.00040 D7 -0.05506 0.00250 -0.00909 -0.00106 -0.00436 D8 0.03471 0.00387 -0.00158 -0.00083 0.00182 D9 -0.00156 -0.00533 0.01738 0.00290 -0.00606 D10 0.00622 -0.00322 -0.00299 0.00060 -0.00141 D11 0.01992 0.00219 0.01142 0.00076 -0.01258 D12 0.00119 -0.00023 0.00016 0.00043 -0.00055 D13 0.00706 -0.00039 0.00097 0.00005 -0.00618 A1 A2 A3 A4 A5 A1 0.26965 A2 0.00075 0.27400 A3 0.00583 0.03343 0.27981 A4 0.11808 0.00119 -0.00091 0.27653 A5 -0.17339 0.19665 -0.07502 0.14728 2.49831 A6 -0.00344 -0.02004 0.00653 0.01813 -0.27364 A7 -0.00064 -0.00023 -0.00774 -0.00018 -0.01218 A8 0.00070 0.02783 0.07600 0.01313 0.02675 A9 0.00018 -0.00785 0.00634 -0.00045 -0.01146 A10 0.00010 0.00739 -0.02327 0.01564 -0.06632 A11 0.00012 -0.00092 0.00014 0.00030 -0.00299 A12 0.00104 -0.00098 -0.00251 0.00002 -0.00934 A13 0.00043 -0.00004 -0.00062 -0.00007 -0.00154 A14 -0.00019 -0.00002 -0.00010 -0.00051 0.00059 D1 0.00405 -0.07869 -0.00372 0.00617 -0.01712 D2 0.00133 0.07725 0.00127 0.00080 0.00415 D3 -0.00461 -0.00215 -0.00276 -0.00588 -0.00135 D4 0.00049 0.09270 -0.02681 -0.00098 0.11388 D5 -0.00508 -0.00072 0.00076 0.00091 0.00926 D6 -0.00010 -0.00215 0.00200 -0.00014 0.00373 D7 -0.00209 -0.02162 0.09369 0.01536 -0.07674 D8 -0.00004 0.00271 -0.00007 -0.00017 -0.00047 D9 -0.00276 0.00430 -0.00475 0.00165 0.00362 D10 -0.00043 0.00007 -0.00092 -0.00029 -0.00033 D11 -0.00066 0.00010 -0.00070 0.00324 -0.01607 D12 -0.00003 0.00024 -0.00184 0.00076 0.00112 D13 -0.00010 -0.00053 -0.00163 -0.00024 0.00331 A6 A7 A8 A9 A10 A6 0.29785 A7 0.00216 3.57580 A8 -0.00219 -3.61736 4.45180 A9 -0.00132 -0.07348 0.05371 0.27100 A10 -0.00016 -0.09889 0.49827 0.04826 0.78141 A11 0.00018 -0.00911 0.00752 -0.01302 -0.00932 A12 -0.00131 0.04703 0.04020 0.00796 0.05838 A13 0.00000 0.00644 -0.00672 0.00031 -0.00015 A14 -0.00026 -0.00349 0.01647 0.00013 0.01035 D1 0.00016 -0.00820 0.06528 0.00392 -0.01494 D2 0.00042 0.00672 -0.05642 -0.00415 0.01509 D3 0.00090 -0.00313 0.04488 0.00073 0.04063 D4 -0.01008 0.00017 -0.00957 -0.03320 -0.01706 D5 -0.00634 0.00036 -0.00951 0.00072 -0.00323 D6 -0.00183 -0.02674 0.03202 0.09010 -0.10689 D7 -0.00068 0.02609 0.15789 -0.06168 0.25062 D8 0.00057 -0.13737 0.14553 -0.01215 -0.06894 D9 0.00047 0.15630 -0.24494 0.07393 -0.08905 D10 0.00003 -0.00386 0.00685 -0.00488 0.00720 D11 -0.00024 -0.00897 0.18037 -0.00096 0.17339 D12 0.00030 -0.00536 0.00445 0.00247 0.01777 D13 0.00009 -0.00399 0.03770 0.00309 0.03935 A11 A12 A13 A14 D1 A11 0.29679 A12 0.15317 0.40443 A13 0.00324 0.02535 0.27209 A14 -0.01824 -0.01331 0.11927 0.27673 D1 -0.00148 -0.00061 -0.00026 0.00044 0.15480 D2 0.00131 0.00036 0.00034 -0.00002 -0.12664 D3 -0.00002 -0.00106 -0.00015 -0.00021 -0.00997 D4 0.00026 0.00174 0.00031 0.00030 -0.07636 D5 0.00010 -0.00088 0.00040 0.00027 0.01725 D6 -0.00667 0.03480 0.00642 0.00043 -0.00039 D7 0.00569 -0.02259 -0.00783 0.00095 0.07862 D8 0.01619 -0.00064 0.00037 0.00134 0.00148 D9 -0.02343 0.02844 0.00154 -0.00044 0.00071 D10 0.01337 0.01421 0.00022 0.00032 -0.00020 D11 -0.00787 0.05405 -0.00220 0.01224 0.00186 D12 0.00348 0.00056 -0.00362 -0.00043 -0.00080 D13 0.00469 0.01502 0.00052 0.00387 -0.00112 D2 D3 D4 D5 D6 D2 0.12621 D3 0.00002 0.13888 D4 0.05710 -0.13211 0.40799 D5 -0.00016 0.04889 -0.06921 0.09556 D6 0.00029 -0.00024 0.00069 0.00076 0.49985 D7 -0.07791 0.04450 -0.27219 -0.00274 -0.50353 D8 -0.00140 -0.00043 -0.00111 0.00000 0.15706 D9 -0.00063 0.01374 -0.01665 -0.00104 0.18057 D10 0.00025 -0.00071 0.00149 -0.00064 -0.00132 D11 -0.00140 0.01650 -0.01698 -0.00198 0.00256 D12 0.00119 -0.00029 0.00146 -0.00018 -0.00618 D13 0.00100 -0.00048 0.00112 0.00060 -0.00219 D7 D8 D9 D10 D11 D7 0.88532 D8 -0.15481 0.24092 D9 -0.15987 -0.12505 0.28590 D10 0.00301 0.00193 -0.00156 0.10272 D11 0.07705 0.00508 0.01498 -0.09693 0.22546 D12 0.00501 -0.00204 -0.00155 -0.03219 0.03248 D13 0.01439 -0.00097 0.01094 -0.04255 0.07952 D12 D13 D12 0.08959 D13 -0.01479 0.09966 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 104.30940 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68786 0.00006 -0.00051 0.00153 0.00102 4.68888 B2 2.03152 -0.00076 0.00068 -0.00249 -0.00181 2.02971 B3 2.04799 -0.00012 0.00013 -0.00043 -0.00030 2.04769 B4 2.04816 0.00004 -0.00007 0.00021 0.00014 2.04831 B5 2.02388 0.00022 -0.00025 0.00081 0.00057 2.02445 B6 2.48867 0.00003 0.00001 0.00002 0.00003 2.48869 B7 2.03457 -0.00058 0.00053 -0.00191 -0.00138 2.03319 B8 4.12628 0.00011 0.00040 -0.00113 -0.00073 4.12555 B9 2.98223 -0.00006 0.00067 -0.00195 -0.00127 2.98095 B10 2.04823 -0.00022 0.00022 -0.00075 -0.00053 2.04770 B11 2.84343 0.00000 -0.00016 0.00050 0.00034 2.84377 B12 2.03466 -0.00061 0.00056 -0.00202 -0.00146 2.03320 B13 2.48868 0.00003 0.00001 0.00000 0.00001 2.48869 B14 2.03105 -0.00057 0.00052 -0.00187 -0.00135 2.02970 B15 2.02390 0.00021 -0.00024 0.00079 0.00055 2.02445 A1 2.65643 0.00002 -0.00001 0.00004 0.00003 2.65646 A2 1.56107 0.00001 0.00037 -0.00112 -0.00075 1.56032 A3 2.35978 -0.00001 0.00077 -0.00230 -0.00153 2.35825 A4 1.59819 -0.00002 0.00003 -0.00011 -0.00009 1.59811 A5 0.53400 -0.00001 0.00014 -0.00041 -0.00027 0.53373 A6 2.09242 -0.00001 0.00003 -0.00008 -0.00005 2.09237 A7 2.39887 0.00012 -0.00049 0.00144 0.00096 2.39983 A8 1.90994 -0.00004 -0.00038 0.00110 0.00072 1.91067 A9 1.89403 0.00001 -0.00012 0.00037 0.00025 1.89428 A10 1.90992 0.00002 -0.00038 0.00112 0.00074 1.91066 A11 2.03631 0.00001 0.00007 -0.00019 -0.00012 2.03619 A12 2.14585 0.00001 -0.00029 0.00080 0.00051 2.14636 A13 2.13041 0.00001 0.00004 -0.00011 -0.00007 2.13034 A14 2.12820 -0.00002 0.00006 -0.00018 -0.00012 2.12808 D1 2.76241 -0.00001 0.00154 -0.00439 -0.00286 2.75955 D2 0.74656 -0.00001 0.00061 -0.00166 -0.00104 0.74552 D3 -0.50230 -0.00003 0.00039 -0.00107 -0.00068 -0.50298 D4 2.52435 0.00001 -0.00116 0.00351 0.00235 2.52670 D5 2.99655 0.00001 -0.00156 0.00459 0.00303 2.99958 D6 1.40824 -0.00001 -0.00217 0.00662 0.00444 1.41269 D7 1.42002 0.00001 -0.00162 0.00491 0.00329 1.42331 D8 1.11004 0.00002 0.00077 -0.00242 -0.00165 1.10839 D9 -1.00134 0.00003 0.00089 -0.00281 -0.00192 -1.00326 D10 -1.58086 0.00000 -0.00012 0.00047 0.00035 -1.58051 D11 1.42002 0.00001 -0.00163 0.00493 0.00330 1.42333 D12 -3.01151 -0.00002 0.00146 -0.00429 -0.00283 -3.01434 D13 0.13549 -0.00002 0.00184 -0.00543 -0.00359 0.13190 Item Value Threshold Pt 42 Converged? Maximum Force 0.000763 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.004444 0.001800 NO RMS Displacement 0.001634 0.001200 NO Predicted change in energy=-6.019865D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.481250( 1) 3 3 H 2 1.074078( 2) 1 152.204( 16) 4 4 H 1 1.083589( 3) 2 89.400( 17) 3 158.111( 30) 0 5 5 H 1 1.083918( 4) 2 135.118( 18) 3 42.715( 31) 0 6 6 H 2 1.071292( 5) 1 91.565( 19) 4 -28.819( 32) 0 7 7 C 2 1.316960( 6) 1 30.580( 20) 4 144.769( 33) 0 8 8 H 7 1.075920( 7) 2 119.884( 21) 1 171.863( 34) 0 9 9 H 1 2.183148( 8) 7 137.500( 22) 2 80.941( 35) 0 10 10 C 1 1.577453( 9) 7 109.473( 23) 2 81.550( 36) 0 11 11 H 10 1.083596( 10) 1 108.534( 24) 7 63.506( 37) 0 12 12 C 10 1.504858( 11) 1 109.473( 25) 7 -57.483( 38) 0 13 13 H 12 1.075921( 12) 10 116.665( 26) 1 -90.557( 39) 0 14 14 C 12 1.316958( 13) 10 122.977( 27) 1 81.551( 40) 0 15 15 H 14 1.074068( 14) 12 122.059( 28) 10 -172.709( 41) 0 16 16 H 14 1.071293( 15) 12 121.930( 29) 10 7.557( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.481250 3 1 0 0.500875 0.000000 3.431391 4 1 0 -1.005414 -0.403953 0.011350 5 1 0 0.561974 -0.518851 -0.768022 6 1 0 -1.063070 0.129203 2.510502 7 6 0 0.651919 -0.154605 1.347458 8 1 0 1.721325 -0.272527 1.355754 9 1 0 -0.563531 1.630554 -1.337857 10 6 0 -0.078771 1.530556 -0.373565 11 1 0 0.930131 1.915613 -0.463168 12 6 0 -0.838420 2.269290 0.694987 13 1 0 -1.902123 2.356246 0.558675 14 6 0 -0.287342 2.661958 1.824812 15 1 0 -0.866091 3.085080 2.624587 16 1 0 0.766667 2.581918 1.998960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.481250 0.000000 3 H 3.467754 1.074078 0.000000 4 H 1.083589 2.697117 3.758825 0.000000 5 H 1.083918 3.338081 4.231785 1.754231 0.000000 6 H 2.729365 1.071292 1.819520 2.556040 3.716108 7 C 1.504840 1.316960 2.095112 2.143388 2.148493 8 H 2.208008 2.074602 2.423229 3.042993 2.432118 9 H 2.183148 4.190686 5.151445 2.480895 2.492271 10 C 1.577453 3.240181 4.142014 2.179256 2.183167 11 H 2.179275 3.633774 4.361356 3.058086 2.480945 12 C 2.517068 3.007217 3.798854 2.764322 3.446045 13 H 3.079299 3.586957 4.424792 2.953363 4.012241 14 C 3.240143 2.756718 3.207554 3.633743 4.190665 15 H 4.142015 3.207550 3.469473 4.361396 5.151454 16 H 3.354090 2.736180 2.964591 4.000787 4.160872 6 7 8 9 10 6 H 0.000000 7 C 2.091508 0.000000 8 H 3.041001 1.075920 0.000000 9 H 4.160945 3.446016 4.012210 0.000000 10 C 3.354173 2.517061 3.079286 1.083905 0.000000 11 H 4.000853 2.764339 2.953375 1.754241 1.083596 12 C 2.815410 2.919263 3.667389 2.148488 1.504858 13 H 3.077882 3.667381 4.546994 2.432136 2.208041 14 C 2.736197 3.007176 3.586915 3.338046 2.481216 15 H 2.964629 3.798812 4.424724 4.231802 3.467756 16 H 3.102486 2.815347 3.077814 3.716029 2.729286 11 12 13 14 15 11 H 0.000000 12 C 2.143404 0.000000 13 H 3.043021 1.075921 0.000000 14 C 2.697059 1.316958 2.074628 0.000000 15 H 3.758763 2.095145 2.423335 1.074068 0.000000 16 H 2.555927 2.091503 3.041017 1.071293 1.819472 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2037 C2-C1-H4= 89.3999 C2-C1-H5=135.118 H4-C1-H5=108.0613 C1-C2-H6= 91.5647 H3-C2-H6=116.0143 C1-C2-C7= 30.5805 H3-C2-C7=122.055 H6-C2-C7=121.9301 C2-C7-H8=119.8842 C2-C1-H9=127.793 H4-C1-H9= 92.599 H5-C1-H9= 93.2753 C2-C1-C10=103.6987 H4-C1-C10=108.5334 H5-C1-C10=108.8167 H9-C1-C10= 28.0314 C1-C10-H11=108.5345 C1-C10-C12=109.4727 H11-C10-C12=110.7491 C10-C12-H13=116.6653 C10-C12-C14=122.9774 H13-C12-C14=119.8869 C12-C14-H15=122.0594 C12-C14-H16=121.9298 H15-C14-H16=116.0103 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759786 1.217045 0.211493 2 6 0 -1.346104 -1.192430 0.296706 3 1 0 -1.728735 -2.093402 -0.145432 4 1 0 -0.816307 1.257354 1.292856 5 1 0 -1.232513 2.109019 -0.183208 6 1 0 -0.898698 -1.297200 1.264445 7 6 0 -1.426061 -0.026907 -0.311197 8 1 0 -1.873972 0.039026 -1.287226 9 1 0 1.232678 2.108911 0.183192 10 6 0 0.759894 1.216982 -0.211509 11 1 0 0.816440 1.257251 -1.292878 12 6 0 1.426074 -0.027021 0.311233 13 1 0 1.873978 0.038878 1.287269 14 6 0 1.345988 -1.192514 -0.296708 15 1 0 1.728535 -2.093569 0.145310 16 1 0 0.898559 -1.297198 -1.264445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6107924 3.5884018 2.3037364 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6882800776 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.677050565 A.U. after 13 cycles Convg = 0.2159D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.00D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001052343 0.001162211 0.001171852 2 6 0.003129314 -0.012491436 0.002428058 3 1 0.000369294 -0.001863516 0.000100582 4 1 -0.000124824 0.000196660 0.000234945 5 1 -0.000270401 -0.000005380 0.000024531 6 1 0.000271528 -0.000793467 0.000411730 7 6 0.000981458 -0.002928901 0.000135405 8 1 0.000041305 -0.000421463 -0.000212384 9 1 0.000266255 0.000023092 0.000032565 10 6 0.000922327 -0.000476377 0.001667164 11 1 0.000095072 -0.000067604 0.000307906 12 6 -0.000917945 0.002641821 -0.001301425 13 1 -0.000012463 0.000278761 -0.000383336 14 6 -0.003060227 0.012162538 -0.003804026 15 1 -0.000350519 0.001695852 -0.000789797 16 1 -0.000287831 0.000887207 -0.000023769 ------------------------------------------------------------------- Cartesian Forces: Max 0.012491436 RMS 0.002813840 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009367( 1) 3 H 2 0.000261( 2) 1 -0.000568( 16) 4 H 1 0.000045( 3) 2 -0.000480( 17) 3 -0.002035( 30) 0 5 H 1 -0.000155( 4) 2 0.000248( 18) 3 0.000271( 31) 0 6 H 2 -0.000354( 5) 1 0.000853( 19) 4 0.001528( 32) 0 7 C 2 -0.011287( 6) 1 -0.016528( 20) 4 0.000976( 33) 0 8 H 7 0.000086( 7) 2 0.000493( 21) 1 0.000702( 34) 0 9 H 1 -0.000071( 8) 7 -0.000546( 22) 2 0.000622( 35) 0 10 C 1 0.017818( 9) 7 0.075891( 23) 2 0.027874( 36) 0 11 H 10 0.000039( 10) 1 -0.000336( 24) 7 -0.000549( 37) 0 12 C 10 0.006534( 11) 1 0.075253( 25) 7 -0.018563( 38) 0 13 H 12 0.000083( 12) 10 -0.000379( 26) 1 -0.000778( 39) 0 14 C 12 -0.001113( 13) 10 0.021270( 27) 1 0.030115( 40) 0 15 H 14 0.000269( 14) 12 -0.001105( 28) 10 -0.003103( 41) 0 16 H 14 -0.000353( 15) 12 0.000741( 29) 10 0.001344( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.075890915 RMS 0.018757959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 11 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28461 B2 0.00100 0.39513 B3 0.00150 -0.00009 0.37178 B4 0.00692 0.00028 0.00406 0.37138 B5 -0.00183 0.00327 0.00067 -0.00015 0.40252 B6 -0.18110 0.00370 0.00426 -0.00721 0.00884 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00083 0.00010 0.00043 0.00059 0.00010 B9 0.02831 0.00051 0.00577 0.00503 -0.00302 B10 0.00002 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00518 0.00007 0.00020 -0.00066 0.00065 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00318 -0.00018 0.00035 -0.00008 0.00157 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00068 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00879 0.00080 0.00093 0.00108 -0.02134 A2 0.00960 -0.00093 -0.00365 -0.01616 0.00222 A3 0.07957 0.00214 -0.00683 0.00072 -0.00016 A4 0.00001 -0.02263 0.00137 -0.00060 -0.00061 A5 0.42578 -0.03502 0.02892 -0.00784 0.03621 A6 -0.00665 -0.00181 -0.00398 0.00117 0.00528 A7 -0.00692 -0.00027 0.00304 0.00284 -0.00052 A8 0.07027 0.00165 -0.01159 -0.01221 -0.00736 A9 -0.00197 0.00014 0.00398 -0.00065 -0.00024 A10 0.02757 0.00196 -0.00311 0.00572 -0.01144 A11 0.00020 0.00013 0.00110 -0.00012 0.00004 A12 -0.00065 0.00057 -0.00002 0.00035 0.00079 A13 0.00016 -0.00005 0.00006 0.00003 -0.00011 A14 0.00030 -0.00022 -0.00023 0.00004 -0.00010 D1 -0.00359 0.00037 0.01380 0.00396 -0.00210 D2 0.00450 -0.00009 -0.01457 -0.00415 0.00040 D3 0.00964 0.00160 -0.00218 -0.00054 -0.00710 D4 -0.00489 -0.00208 -0.00763 0.01109 0.01014 D5 -0.00307 -0.00036 -0.00016 0.00058 0.00074 D6 -0.00010 -0.00006 -0.00063 -0.00002 -0.00016 D7 0.04451 0.00186 0.01333 -0.01425 -0.01445 D8 -0.00148 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00076 0.00068 -0.00158 0.00062 -0.00442 D10 0.00044 0.00014 -0.00057 0.00025 -0.00049 D11 0.00081 0.00081 -0.00098 -0.00033 -0.00299 D12 -0.00044 -0.00015 0.00001 0.00039 -0.00058 D13 0.00059 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85546 B7 0.01249 0.38852 B8 -0.00006 0.00037 0.22503 B9 -0.02929 0.00033 -0.10913 0.34006 B10 0.00053 0.00040 -0.00040 0.00913 0.37177 B11 0.00708 -0.00019 -0.00547 0.03950 0.00497 B12 -0.00012 -0.00005 0.00090 0.00036 -0.00028 B13 -0.00205 -0.00003 -0.00041 -0.00522 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00104 0.00006 0.00006 -0.00307 0.00067 A1 0.02904 -0.00217 0.00010 -0.00043 0.00006 A2 0.02768 0.00451 0.00046 -0.01023 -0.00033 A3 -0.09248 -0.00109 0.00198 -0.03042 0.00005 A4 0.04078 0.00535 0.00011 0.00453 -0.00022 A5 -0.14359 0.05035 0.00012 0.01924 0.00167 A6 0.01382 0.00450 -0.00040 0.00021 -0.00100 A7 0.00146 -0.00112 0.63443 -0.19747 0.02540 A8 -0.06721 0.00255 -0.61670 0.31816 -0.03053 A9 0.00022 0.00091 0.00359 0.03105 -0.00297 A10 -0.02992 -0.00013 0.00680 0.16709 -0.00882 A11 0.00010 0.00001 0.00054 -0.00118 0.00392 A12 0.00115 0.00061 -0.00255 0.03929 -0.00482 A13 -0.00033 0.00024 -0.00002 0.00093 0.00069 A14 -0.00080 0.00029 0.00003 0.00357 0.00152 D1 0.00342 0.00040 0.00228 -0.02176 0.00048 D2 -0.00127 -0.00066 -0.00166 0.02263 -0.00047 D3 -0.01036 -0.00081 0.00100 0.00832 0.00013 D4 0.02177 0.00161 0.00006 -0.03260 -0.00463 D5 0.00156 0.00258 -0.00042 -0.00014 0.00067 D6 -0.00011 0.00041 -0.01837 0.01258 -0.02661 D7 -0.04615 -0.00075 0.01797 0.04230 0.02921 D8 0.00079 0.00003 0.00747 -0.02212 -0.00429 D9 0.01088 0.00013 -0.01271 -0.00502 -0.01450 D10 -0.00074 0.00008 -0.00014 0.00031 0.00064 D11 -0.00014 0.00054 -0.00047 0.05057 -0.00064 D12 0.00101 0.00006 0.00054 0.00184 -0.00149 D13 -0.00086 0.00034 0.00022 0.00772 -0.00177 B11 B12 B13 B14 B15 B11 0.31649 B12 0.00464 0.38852 B13 0.01710 0.00742 0.73099 B14 -0.00046 0.00126 0.00610 0.39515 B15 -0.00002 -0.00014 0.00541 0.00327 0.40252 A1 0.00012 0.00022 -0.00019 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00098 -0.00007 -0.00004 A3 -0.00262 -0.00044 -0.00164 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00073 -0.00020 -0.00009 A5 -0.00872 -0.00124 0.00576 -0.00058 0.00036 A6 0.00020 -0.00002 -0.00072 -0.00015 0.00003 A7 0.05270 0.00317 0.00634 0.00317 -0.00118 A8 -0.03356 -0.00419 -0.00759 -0.00141 -0.01036 A9 -0.02707 -0.00227 0.00316 0.00033 -0.00146 A10 0.00868 -0.00041 -0.01197 0.00056 -0.00895 A11 0.03548 -0.00407 -0.04246 0.00174 -0.00512 A12 0.06174 -0.02507 0.00472 0.00817 -0.01500 A13 0.00534 -0.00223 0.04020 0.00088 -0.02164 A14 -0.00129 0.00539 0.04167 -0.02269 -0.00014 D1 -0.00188 -0.00056 -0.00077 -0.00018 -0.00043 D2 0.00176 0.00061 0.00100 0.00010 0.00010 D3 0.00103 0.00039 -0.00086 0.00038 0.00029 D4 0.00477 -0.00072 0.00105 -0.00032 0.00040 D5 -0.00044 -0.00008 0.00048 -0.00012 0.00048 D6 0.04808 -0.00200 0.00986 0.00192 0.00040 D7 -0.05503 0.00249 -0.00914 -0.00104 -0.00432 D8 0.03471 0.00386 -0.00158 -0.00083 0.00182 D9 -0.00165 -0.00533 0.01732 0.00289 -0.00596 D10 0.00620 -0.00317 -0.00293 0.00058 -0.00138 D11 0.01956 0.00213 0.01118 0.00078 -0.01240 D12 0.00124 -0.00022 0.00019 0.00041 -0.00055 D13 0.00695 -0.00038 0.00100 0.00007 -0.00605 A1 A2 A3 A4 A5 A1 0.26982 A2 0.00074 0.27410 A3 0.00581 0.03310 0.28000 A4 0.11812 0.00120 -0.00091 0.27659 A5 -0.17356 0.19714 -0.07499 0.14744 2.49924 A6 -0.00345 -0.02005 0.00653 0.01814 -0.27386 A7 -0.00066 -0.00026 -0.00775 -0.00018 -0.01223 A8 0.00069 0.02802 0.07619 0.01283 0.02798 A9 0.00018 -0.00789 0.00634 -0.00045 -0.01145 A10 0.00004 0.00736 -0.02332 0.01528 -0.06489 A11 0.00012 -0.00092 0.00013 0.00030 -0.00298 A12 0.00103 -0.00098 -0.00252 0.00002 -0.00916 A13 0.00042 -0.00004 -0.00063 -0.00007 -0.00152 A14 -0.00018 -0.00002 -0.00010 -0.00050 0.00060 D1 0.00397 -0.07874 -0.00374 0.00605 -0.01672 D2 0.00134 0.07730 0.00126 0.00080 0.00404 D3 -0.00460 -0.00215 -0.00277 -0.00580 -0.00114 D4 0.00054 0.09281 -0.02662 -0.00093 0.11322 D5 -0.00497 -0.00074 0.00074 0.00088 0.00875 D6 -0.00011 -0.00215 0.00199 -0.00014 0.00371 D7 -0.00212 -0.02193 0.09400 0.01499 -0.07566 D8 -0.00004 0.00272 -0.00008 -0.00017 -0.00047 D9 -0.00273 0.00428 -0.00476 0.00153 0.00377 D10 -0.00043 0.00007 -0.00092 -0.00030 -0.00029 D11 -0.00067 0.00009 -0.00069 0.00312 -0.01565 D12 -0.00003 0.00024 -0.00185 0.00074 0.00109 D13 -0.00010 -0.00052 -0.00164 -0.00025 0.00329 A6 A7 A8 A9 A10 A6 0.29796 A7 0.00216 3.56908 A8 -0.00215 -3.61058 4.43463 A9 -0.00132 -0.07381 0.05394 0.27116 A10 -0.00012 -0.09860 0.48854 0.04838 0.77124 A11 0.00018 -0.00908 0.00748 -0.01303 -0.00933 A12 -0.00129 0.04682 0.03862 0.00797 0.05712 A13 -0.00001 0.00641 -0.00675 0.00031 -0.00021 A14 -0.00026 -0.00350 0.01628 0.00013 0.01020 D1 0.00013 -0.00820 0.06528 0.00391 -0.01496 D2 0.00043 0.00672 -0.05635 -0.00414 0.01512 D3 0.00089 -0.00313 0.04380 0.00072 0.03937 D4 -0.01000 0.00019 -0.00853 -0.03318 -0.01582 D5 -0.00613 0.00036 -0.00940 0.00073 -0.00314 D6 -0.00182 -0.02256 0.02723 0.08986 -0.10688 D7 -0.00068 0.02191 0.15785 -0.06144 0.24600 D8 0.00057 -0.13796 0.14587 -0.01219 -0.06903 D9 0.00046 0.15575 -0.24435 0.07398 -0.08876 D10 0.00003 -0.00382 0.00672 -0.00485 0.00709 D11 -0.00023 -0.00890 0.17581 -0.00091 0.16874 D12 0.00029 -0.00539 0.00450 0.00246 0.01791 D13 0.00009 -0.00400 0.03661 0.00307 0.03841 A11 A12 A13 A14 D1 A11 0.29692 A12 0.15329 0.40411 A13 0.00325 0.02530 0.27216 A14 -0.01824 -0.01337 0.11926 0.27677 D1 -0.00148 -0.00062 -0.00027 0.00042 0.15521 D2 0.00131 0.00037 0.00034 -0.00002 -0.12707 D3 -0.00002 -0.00106 -0.00015 -0.00022 -0.00996 D4 0.00026 0.00174 0.00031 0.00031 -0.07642 D5 0.00010 -0.00085 0.00040 0.00028 0.01726 D6 -0.00667 0.03475 0.00641 0.00042 -0.00040 D7 0.00569 -0.02288 -0.00784 0.00091 0.07864 D8 0.01619 -0.00065 0.00037 0.00134 0.00148 D9 -0.02342 0.02811 0.00155 -0.00051 0.00071 D10 0.01317 0.01394 0.00022 0.00031 -0.00019 D11 -0.00767 0.05275 -0.00224 0.01204 0.00185 D12 0.00341 0.00068 -0.00350 -0.00038 -0.00081 D13 0.00459 0.01467 0.00040 0.00375 -0.00112 D2 D3 D4 D5 D6 D2 0.12664 D3 0.00001 0.13841 D4 0.05720 -0.13162 0.40728 D5 -0.00015 0.04894 -0.06927 0.09565 D6 0.00029 -0.00025 0.00071 0.00077 0.49903 D7 -0.07793 0.04326 -0.27095 -0.00267 -0.50270 D8 -0.00140 -0.00043 -0.00113 0.00001 0.15660 D9 -0.00065 0.01328 -0.01617 -0.00103 0.18059 D10 0.00024 -0.00071 0.00149 -0.00063 -0.00131 D11 -0.00139 0.01596 -0.01645 -0.00193 0.00259 D12 0.00119 -0.00029 0.00148 -0.00017 -0.00620 D13 0.00100 -0.00047 0.00112 0.00060 -0.00221 D7 D8 D9 D10 D11 D7 0.88092 D8 -0.15435 0.24088 D9 -0.16096 -0.12504 0.28575 D10 0.00293 0.00190 -0.00152 0.10280 D11 0.07464 0.00504 0.01399 -0.09711 0.22211 D12 0.00502 -0.00203 -0.00163 -0.03222 0.03252 D13 0.01394 -0.00098 0.01054 -0.04261 0.07849 D12 D13 D12 0.08955 D13 -0.01481 0.09934 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 86.96257 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68888 0.00000 -0.00137 -0.00533 -0.00670 4.68219 B2 2.02971 0.00005 0.00039 0.04910 0.04949 2.07921 B3 2.04769 0.00001 0.00008 0.00843 0.00851 2.05620 B4 2.04831 0.00000 -0.00011 -0.00256 -0.00267 2.04564 B5 2.02445 -0.00001 -0.00028 -0.01360 -0.01388 2.01057 B6 2.48869 -0.00002 0.00009 -0.00215 -0.00207 2.48663 B7 2.03319 0.00004 0.00032 0.03756 0.03788 2.07107 B8 4.12555 -0.00001 0.00140 -0.00533 -0.00394 4.12162 B9 2.98095 -0.00001 0.00188 0.00441 0.00630 2.98725 B10 2.04770 0.00002 0.00015 0.01462 0.01477 2.06247 B11 2.84377 -0.00001 -0.00044 -0.00098 -0.00142 2.84235 B12 2.03320 0.00005 0.00033 0.03980 0.04014 2.07333 B13 2.48869 -0.00002 0.00010 -0.00176 -0.00167 2.48702 B14 2.02970 0.00004 0.00032 0.03669 0.03702 2.06671 B15 2.02445 -0.00001 -0.00028 -0.01319 -0.01346 2.01099 A1 2.65646 0.00001 0.00003 -0.00149 -0.00146 2.65499 A2 1.56032 0.00000 0.00115 -0.00076 0.00038 1.56071 A3 2.35825 0.00000 0.00227 0.00150 0.00377 2.36202 A4 1.59811 0.00000 0.00001 0.00192 0.00193 1.60003 A5 0.53373 -0.00001 0.00040 0.00112 0.00152 0.53525 A6 2.09237 0.00000 0.00004 0.00143 0.00147 2.09385 A7 2.39983 0.00000 -0.00136 -0.00300 -0.00436 2.39547 A8 1.91067 0.00002 -0.00111 -0.00074 -0.00185 1.90882 A9 1.89428 -0.00001 -0.00034 -0.00026 -0.00061 1.89368 A10 1.91066 0.00001 -0.00111 -0.00109 -0.00221 1.90845 A11 2.03619 -0.00001 0.00024 -0.00059 -0.00035 2.03585 A12 2.14636 0.00002 -0.00082 -0.00132 -0.00214 2.14422 A13 2.13034 0.00001 0.00014 -0.00082 -0.00067 2.12967 A14 2.12808 -0.00001 0.00009 0.00210 0.00219 2.13027 D1 2.75955 -0.00001 0.00431 0.00894 0.01325 2.77281 D2 0.74552 -0.00001 0.00159 0.00788 0.00947 0.75499 D3 -0.50298 0.00000 0.00098 0.00636 0.00734 -0.49564 D4 2.52670 0.00000 -0.00352 0.00194 -0.00158 2.52512 D5 2.99958 0.00000 -0.00455 -0.00348 -0.00803 2.99155 D6 1.41269 -0.00002 -0.00663 0.00457 -0.00206 1.41063 D7 1.42331 -0.00002 -0.00489 0.00129 -0.00360 1.41971 D8 1.10839 0.00001 0.00244 -0.00468 -0.00224 1.10615 D9 -1.00326 0.00005 0.00275 -0.00364 -0.00089 -1.00415 D10 -1.58051 -0.00001 -0.00047 0.00428 0.00381 -1.57670 D11 1.42333 -0.00002 -0.00490 0.00090 -0.00400 1.41933 D12 -3.01434 -0.00001 0.00424 0.00366 0.00790 -3.00644 D13 0.13190 0.00000 0.00533 0.00534 0.01067 0.14257 Item Value Threshold Pt 42 Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.049493 0.001800 NO RMS Displacement 0.014078 0.001200 NO Predicted change in energy=-1.517435D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.477706( 1) 3 3 H 2 1.100268( 2) 1 152.120( 16) 4 4 H 1 1.088093( 3) 2 89.422( 17) 3 158.870( 30) 0 5 5 H 1 1.082507( 4) 2 135.334( 18) 3 43.258( 31) 0 6 6 H 2 1.063947( 5) 1 91.675( 19) 4 -28.398( 32) 0 7 7 C 2 1.315867( 6) 1 30.667( 20) 4 144.679( 33) 0 8 8 H 7 1.095963( 7) 2 119.968( 21) 1 171.403( 34) 0 9 9 H 1 2.181065( 8) 7 137.250( 22) 2 80.823( 35) 0 10 10 C 1 1.580785( 9) 7 109.367( 23) 2 81.343( 36) 0 11 11 H 10 1.091412( 10) 1 108.500( 24) 7 63.378( 37) 0 12 12 C 10 1.504105( 11) 1 109.346( 25) 7 -57.533( 38) 0 13 13 H 12 1.097161( 12) 10 116.645( 26) 1 -90.338( 39) 0 14 14 C 12 1.316075( 13) 10 122.855( 27) 1 81.322( 40) 0 15 15 H 14 1.093657( 14) 12 122.021( 28) 10 -172.257( 41) 0 16 16 H 14 1.064168( 15) 12 122.056( 29) 10 8.169( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.477706 3 1 0 0.514512 0.000000 3.450263 4 1 0 -1.014885 -0.392218 0.010980 5 1 0 0.554200 -0.521483 -0.769895 6 1 0 -1.054947 0.134550 2.508808 7 6 0 0.650680 -0.164544 1.345873 8 1 0 1.739016 -0.293377 1.353801 9 1 0 -0.539476 1.643977 -1.327912 10 6 0 -0.060099 1.535949 -0.368955 11 1 0 0.960996 1.911383 -0.456108 12 6 0 -0.811017 2.276918 0.703154 13 1 0 -1.895181 2.375007 0.566304 14 6 0 -0.254592 2.652082 1.835275 15 1 0 -0.839154 3.078362 2.655432 16 1 0 0.792193 2.565385 2.006091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.477706 0.000000 3 H 3.488415 1.100268 0.000000 4 H 1.088093 2.696028 3.784384 0.000000 5 H 1.082507 3.335565 4.252442 1.757414 0.000000 6 H 2.724910 1.063947 1.835114 2.553084 3.710745 7 C 1.503939 1.315867 2.115201 2.146598 2.147834 8 H 2.223291 2.091270 2.445534 3.065438 2.442520 9 H 2.181065 4.180481 5.161832 2.482888 2.489323 10 C 1.580785 3.235156 4.156411 2.184902 2.184295 11 H 2.187449 3.631000 4.371781 3.070643 2.486520 12 C 2.517247 2.998523 3.806310 2.764951 3.444523 13 H 3.090804 3.589683 4.445728 2.956491 4.021760 14 C 3.235211 2.740634 3.198945 3.629581 4.184803 15 H 4.151122 3.195635 3.455500 4.366799 5.160735 16 H 3.351592 2.726021 2.957015 3.999176 4.158304 6 7 8 9 10 6 H 0.000000 7 C 2.085914 0.000000 8 H 3.053423 1.095963 0.000000 9 H 4.155057 3.440399 4.017020 0.000000 10 C 3.351890 2.517443 3.090491 1.077530 0.000000 11 H 4.001486 2.766389 2.956696 1.755837 1.091412 12 C 2.812406 2.917256 3.678644 2.144662 1.504105 13 H 3.082039 3.679464 4.576878 2.441392 2.224018 14 C 2.726203 2.998736 3.589153 3.332144 2.478349 15 H 2.955350 3.801446 4.439575 4.244325 3.483229 16 H 3.094124 2.812192 3.081310 3.706469 2.725249 11 12 13 14 15 11 H 0.000000 12 C 2.148845 0.000000 13 H 3.068879 1.097161 0.000000 14 C 2.697541 1.316075 2.092508 0.000000 15 H 3.779426 2.110567 2.444250 1.093657 0.000000 16 H 2.553163 2.085939 3.054703 1.064168 1.829230 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.1198 C2-C1-H4= 89.4218 C2-C1-H5=135.3339 H4-C1-H5=108.1221 C1-C2-H6= 91.6752 H3-C2-H6=115.9654 C1-C2-C7= 30.6674 H3-C2-C7=121.9426 H6-C2-C7=122.0908 C2-C7-H8=119.9685 C2-C1-H9=127.5054 H4-C1-H9= 92.7019 H5-C1-H9= 93.2519 C2-C1-C10=103.4973 H4-C1-C10=108.4897 H5-C1-C10=108.756 H9-C1-C10= 27.8863 C1-C10-H11=108.4998 C1-C10-C12=109.3461 H11-C10-C12=110.7652 C10-C12-H13=116.6454 C10-C12-C14=122.8549 H13-C12-C14=119.9731 C12-C14-H15=122.021 C12-C14-H16=122.0555 H15-C14-H16=115.9223 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760254 1.217749 -0.214743 2 6 0 1.337602 -1.190278 -0.299031 3 1 0 1.722479 -2.114662 0.157011 4 1 0 0.812490 1.256993 -1.300873 5 1 0 1.232410 2.109397 0.177498 6 1 0 0.896236 -1.294413 -1.261494 7 6 0 1.425803 -0.025770 0.307309 8 1 0 1.881258 0.040457 1.301949 9 1 0 -1.231755 2.105108 -0.175486 10 6 0 -0.761193 1.217581 0.214305 11 1 0 -0.813785 1.256512 1.303753 12 6 0 -1.425922 -0.026660 -0.307547 13 1 0 -1.881772 0.039709 -1.303316 14 6 0 -1.337079 -1.191457 0.298598 15 1 0 -1.719033 -2.111096 -0.153573 16 1 0 -0.895320 -1.294993 1.261189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6025291 3.5997436 2.3088027 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5168315040 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.675090887 A.U. after 13 cycles Convg = 0.3875D-08 -V/T = 2.0018 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.38D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003674833 0.001484039 0.001179953 2 6 0.016621335 -0.013688905 0.019157444 3 1 -0.008143961 -0.001991987 -0.015771029 4 1 0.002781692 0.001363861 0.000178615 5 1 0.000069397 -0.000502645 -0.000597984 6 1 -0.005118372 0.000113797 0.000797842 7 6 0.014830614 -0.004414899 -0.000643368 8 1 -0.013829166 0.001270815 -0.000247930 9 1 -0.001623510 0.000506231 -0.003883402 10 6 0.007136699 -0.000211988 0.004942374 11 1 -0.004851138 -0.001997016 0.000804541 12 6 -0.015151679 0.003437821 -0.003700618 13 1 0.014497545 -0.001011007 0.001570682 14 6 -0.015452777 0.018874679 0.006378567 15 1 0.006960068 -0.003542730 -0.011155138 16 1 0.004948089 0.000309934 0.000989452 ------------------------------------------------------------------- Cartesian Forces: Max 0.019157444 RMS 0.008002166 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009944( 1) 3 H 2 -0.017749( 2) 1 -0.000366( 16) 4 H 1 -0.003084( 3) 2 -0.000431( 17) 3 -0.002395( 30) 0 5 H 1 0.000703( 4) 2 0.000285( 18) 3 0.000458( 31) 0 6 H 2 0.005113( 5) 1 0.001304( 19) 4 0.001075( 32) 0 7 C 2 -0.010868( 6) 1 -0.017799( 20) 4 0.001874( 33) 0 8 H 7 -0.013884( 7) 2 0.000362( 21) 1 0.000630( 34) 0 9 H 1 0.003147( 8) 7 0.011669( 22) 2 0.000631( 35) 0 10 C 1 0.015522( 9) 7 0.065310( 23) 2 0.028072( 36) 0 11 H 10 -0.005290( 10) 1 -0.000577( 24) 7 -0.000645( 37) 0 12 C 10 0.006780( 11) 1 0.076876( 25) 7 -0.018664( 38) 0 13 H 12 -0.014612( 12) 10 -0.000147( 26) 1 -0.000716( 39) 0 14 C 12 -0.000297( 13) 10 0.023062( 27) 1 0.030538( 40) 0 15 H 14 -0.013467( 14) 12 -0.001274( 28) 10 -0.003372( 41) 0 16 H 14 0.005001( 15) 12 0.000895( 29) 10 0.001011( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.076876045 RMS 0.018749315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 12 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28596 B2 0.00099 0.33786 B3 0.00154 -0.00009 0.36199 B4 0.00691 0.00028 0.00405 0.37461 B5 -0.00183 0.00333 0.00067 -0.00016 0.42042 B6 -0.18156 0.00425 0.00426 -0.00721 0.00845 B7 0.00018 0.00130 -0.00028 0.00119 -0.00013 B8 0.00084 0.00011 0.00043 0.00058 0.00009 B9 0.02868 0.00049 0.00573 0.00496 -0.00303 B10 -0.00001 0.00004 -0.00091 0.00082 -0.00004 B11 -0.00545 0.00006 0.00016 -0.00064 0.00066 B12 -0.00007 -0.00005 0.00042 0.00008 0.00005 B13 0.00334 -0.00019 0.00035 -0.00009 0.00157 B14 0.00010 0.00014 0.00004 0.00003 0.00019 B15 0.00069 0.00019 -0.00003 -0.00002 -0.00008 A1 0.00880 0.00044 0.00096 0.00108 -0.02015 A2 0.00949 -0.00096 -0.00366 -0.01604 0.00217 A3 0.07987 0.00222 -0.00692 0.00078 -0.00018 A4 0.00012 -0.02337 0.00137 -0.00060 0.00036 A5 0.42627 -0.03562 0.02898 -0.00796 0.03594 A6 -0.00604 -0.00178 -0.00400 0.00124 0.00523 A7 -0.00683 -0.00029 0.00297 0.00280 -0.00050 A8 0.07106 0.00154 -0.01155 -0.01214 -0.00739 A9 -0.00204 0.00014 0.00395 -0.00063 -0.00024 A10 0.02786 0.00185 -0.00321 0.00565 -0.01146 A11 0.00022 0.00014 0.00110 -0.00013 0.00005 A12 -0.00081 0.00053 -0.00003 0.00035 0.00079 A13 0.00016 -0.00006 0.00006 0.00002 -0.00011 A14 0.00027 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00351 0.00038 0.01378 0.00387 -0.00211 D2 0.00436 -0.00010 -0.01455 -0.00405 0.00040 D3 0.00969 0.00168 -0.00219 -0.00054 -0.00724 D4 -0.00497 -0.00217 -0.00756 0.01096 0.01029 D5 -0.00299 -0.00041 -0.00013 0.00058 0.00075 D6 -0.00015 -0.00006 -0.00059 -0.00003 -0.00015 D7 0.04492 0.00184 0.01325 -0.01415 -0.01448 D8 -0.00146 -0.00003 0.00063 0.00014 -0.00010 D9 -0.00087 0.00073 -0.00161 0.00062 -0.00439 D10 0.00045 0.00014 -0.00056 0.00024 -0.00047 D11 0.00068 0.00076 -0.00099 -0.00034 -0.00295 D12 -0.00043 -0.00015 0.00001 0.00037 -0.00056 D13 0.00064 0.00031 0.00011 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85915 B7 0.01291 0.34454 B8 -0.00009 0.00037 0.23106 B9 -0.02968 0.00031 -0.11129 0.33725 B10 0.00056 0.00042 -0.00049 0.00922 0.35489 B11 0.00744 -0.00020 -0.00569 0.04004 0.00509 B12 -0.00015 -0.00006 0.00088 0.00036 -0.00028 B13 -0.00229 -0.00004 -0.00040 -0.00536 0.00140 B14 -0.00031 -0.00005 -0.00035 0.00129 -0.00009 B15 0.00103 0.00005 0.00007 -0.00310 0.00067 A1 0.02851 -0.00216 0.00008 -0.00042 0.00006 A2 0.02773 0.00461 0.00045 -0.00990 -0.00032 A3 -0.09268 -0.00102 0.00200 -0.03031 0.00003 A4 0.04077 0.00541 0.00012 0.00459 -0.00022 A5 -0.14342 0.05144 0.00011 0.01913 0.00159 A6 0.01324 0.00430 -0.00037 0.00023 -0.00100 A7 0.00138 -0.00114 0.66390 -0.21645 0.02575 A8 -0.06804 0.00251 -0.64613 0.34099 -0.03095 A9 0.00028 0.00095 0.00382 0.03040 -0.00311 A10 -0.03013 -0.00013 0.00701 0.17053 -0.00890 A11 0.00008 0.00000 0.00049 -0.00121 0.00396 A12 0.00133 0.00062 -0.00266 0.04007 -0.00476 A13 -0.00036 0.00024 -0.00003 0.00096 0.00071 A14 -0.00081 0.00029 0.00004 0.00355 0.00153 D1 0.00335 0.00035 0.00230 -0.02170 0.00045 D2 -0.00106 -0.00064 -0.00168 0.02259 -0.00044 D3 -0.01095 -0.00089 0.00099 0.00853 0.00014 D4 0.02236 0.00180 0.00005 -0.03249 -0.00461 D5 0.00155 0.00270 -0.00042 -0.00023 0.00067 D6 -0.00007 0.00044 -0.01746 0.01245 -0.02720 D7 -0.04636 -0.00077 0.01706 0.04371 0.02975 D8 0.00075 0.00003 0.00787 -0.02225 -0.00446 D9 0.01114 0.00012 -0.01302 -0.00545 -0.01465 D10 -0.00077 0.00008 -0.00013 0.00036 0.00065 D11 0.00015 0.00054 -0.00044 0.05196 -0.00066 D12 0.00109 0.00007 0.00054 0.00187 -0.00149 D13 -0.00097 0.00035 0.00023 0.00790 -0.00177 B11 B12 B13 B14 B15 B11 0.31718 B12 0.00484 0.34205 B13 0.01739 0.00778 0.73395 B14 -0.00048 0.00130 0.00653 0.35159 B15 -0.00003 -0.00013 0.00506 0.00333 0.41985 A1 0.00011 0.00022 -0.00024 -0.00003 -0.00001 A2 -0.00015 -0.00020 -0.00100 -0.00007 -0.00004 A3 -0.00260 -0.00043 -0.00161 -0.00021 -0.00030 A4 0.00043 0.00032 -0.00078 -0.00022 -0.00008 A5 -0.00898 -0.00129 0.00588 -0.00055 0.00040 A6 0.00018 -0.00002 -0.00071 -0.00016 0.00002 A7 0.05264 0.00324 0.00624 0.00324 -0.00122 A8 -0.03349 -0.00427 -0.00731 -0.00159 -0.01035 A9 -0.02680 -0.00235 0.00314 0.00034 -0.00144 A10 0.00922 -0.00057 -0.01192 0.00041 -0.00895 A11 0.03455 -0.00381 -0.04195 0.00172 -0.00505 A12 0.06259 -0.02538 0.00580 0.00820 -0.01497 A13 0.00537 -0.00220 0.03981 0.00050 -0.02076 A14 -0.00128 0.00547 0.04179 -0.02335 0.00060 D1 -0.00184 -0.00057 -0.00072 -0.00019 -0.00041 D2 0.00172 0.00062 0.00100 0.00011 0.00010 D3 0.00109 0.00039 -0.00094 0.00039 0.00029 D4 0.00472 -0.00074 0.00106 -0.00033 0.00037 D5 -0.00045 -0.00008 0.00049 -0.00012 0.00046 D6 0.04909 -0.00191 0.01004 0.00201 0.00039 D7 -0.05620 0.00241 -0.00906 -0.00118 -0.00425 D8 0.03455 0.00396 -0.00151 -0.00085 0.00178 D9 -0.00119 -0.00538 0.01739 0.00300 -0.00590 D10 0.00615 -0.00330 -0.00313 0.00064 -0.00143 D11 0.01979 0.00231 0.01157 0.00068 -0.01237 D12 0.00113 -0.00025 0.00011 0.00046 -0.00054 D13 0.00700 -0.00042 0.00073 -0.00002 -0.00611 A1 A2 A3 A4 A5 A1 0.26809 A2 0.00077 0.27362 A3 0.00582 0.03359 0.27961 A4 0.11693 0.00123 -0.00091 0.27491 A5 -0.17248 0.19523 -0.07367 0.14655 2.48593 A6 -0.00284 -0.01997 0.00637 0.01788 -0.27106 A7 -0.00062 -0.00025 -0.00779 -0.00019 -0.01188 A8 0.00068 0.02737 0.07594 0.01314 0.02604 A9 0.00019 -0.00778 0.00628 -0.00046 -0.01153 A10 0.00021 0.00745 -0.02323 0.01548 -0.06658 A11 0.00012 -0.00092 0.00018 0.00030 -0.00296 A12 0.00102 -0.00096 -0.00250 0.00001 -0.00972 A13 0.00041 -0.00004 -0.00061 -0.00008 -0.00153 A14 -0.00020 -0.00002 -0.00010 -0.00053 0.00053 D1 0.00414 -0.07840 -0.00396 0.00638 -0.01771 D2 0.00132 0.07699 0.00152 0.00081 0.00429 D3 -0.00460 -0.00205 -0.00272 -0.00629 -0.00116 D4 0.00041 0.09220 -0.02662 -0.00078 0.11393 D5 -0.00526 -0.00074 0.00076 0.00103 0.00968 D6 -0.00010 -0.00214 0.00199 -0.00014 0.00354 D7 -0.00197 -0.02133 0.09346 0.01527 -0.07571 D8 -0.00004 0.00267 -0.00006 -0.00017 -0.00051 D9 -0.00269 0.00426 -0.00472 0.00168 0.00442 D10 -0.00041 0.00006 -0.00091 -0.00027 -0.00030 D11 -0.00060 0.00010 -0.00068 0.00327 -0.01612 D12 -0.00002 0.00024 -0.00183 0.00077 0.00109 D13 -0.00009 -0.00053 -0.00162 -0.00023 0.00338 A6 A7 A8 A9 A10 A6 0.29604 A7 0.00212 3.69272 A8 -0.00202 -3.73437 4.56991 A9 -0.00133 -0.07371 0.05369 0.26982 A10 -0.00019 -0.09812 0.49795 0.04794 0.78271 A11 0.00018 -0.00924 0.00770 -0.01303 -0.00949 A12 -0.00131 0.04683 0.04003 0.00774 0.05865 A13 -0.00001 0.00633 -0.00651 0.00029 -0.00008 A14 -0.00026 -0.00351 0.01619 0.00010 0.01019 D1 0.00028 -0.00827 0.06516 0.00387 -0.01489 D2 0.00035 0.00676 -0.05639 -0.00408 0.01499 D3 0.00089 -0.00314 0.04445 0.00075 0.04044 D4 -0.01030 0.00025 -0.00933 -0.03311 -0.01693 D5 -0.00664 0.00037 -0.00941 0.00070 -0.00323 D6 -0.00182 -0.01789 0.02148 0.09035 -0.10814 D7 -0.00071 0.01721 0.16849 -0.06201 0.25181 D8 0.00057 -0.13774 0.14550 -0.01210 -0.06885 D9 0.00041 0.15471 -0.24535 0.07385 -0.09050 D10 0.00002 -0.00397 0.00699 -0.00498 0.00704 D11 -0.00027 -0.00911 0.18031 -0.00092 0.17346 D12 0.00029 -0.00530 0.00435 0.00244 0.01749 D13 0.00009 -0.00398 0.03753 0.00307 0.03897 A11 A12 A13 A14 D1 A11 0.29479 A12 0.15204 0.40448 A13 0.00272 0.02465 0.27113 A14 -0.01802 -0.01298 0.11866 0.27567 D1 -0.00144 -0.00062 -0.00025 0.00044 0.15388 D2 0.00127 0.00038 0.00034 -0.00002 -0.12578 D3 -0.00001 -0.00104 -0.00015 -0.00020 -0.00975 D4 0.00020 0.00170 0.00029 0.00028 -0.07625 D5 0.00010 -0.00087 0.00038 0.00025 0.01716 D6 -0.00659 0.03539 0.00646 0.00043 -0.00040 D7 0.00569 -0.02330 -0.00779 0.00092 0.07843 D8 0.01613 -0.00029 0.00038 0.00138 0.00147 D9 -0.02321 0.02742 0.00159 -0.00050 0.00073 D10 0.01377 0.01445 0.00017 0.00032 -0.00020 D11 -0.00816 0.05321 -0.00199 0.01200 0.00183 D12 0.00358 0.00038 -0.00386 -0.00050 -0.00080 D13 0.00485 0.01482 0.00082 0.00372 -0.00111 D2 D3 D4 D5 D6 D2 0.12535 D3 0.00004 0.13844 D4 0.05680 -0.13190 0.40725 D5 -0.00016 0.04866 -0.06891 0.09480 D6 0.00030 -0.00024 0.00064 0.00078 0.49147 D7 -0.07769 0.04447 -0.27146 -0.00283 -0.49514 D8 -0.00139 -0.00043 -0.00111 0.00000 0.15764 D9 -0.00063 0.01391 -0.01693 -0.00109 0.18271 D10 0.00025 -0.00069 0.00144 -0.00064 -0.00139 D11 -0.00142 0.01667 -0.01715 -0.00201 0.00253 D12 0.00119 -0.00029 0.00145 -0.00017 -0.00623 D13 0.00100 -0.00042 0.00104 0.00057 -0.00217 D7 D8 D9 D10 D11 D7 0.87663 D8 -0.15539 0.24087 D9 -0.16191 -0.12517 0.28770 D10 0.00314 0.00203 -0.00163 0.10198 D11 0.07750 0.00508 0.01494 -0.09602 0.22476 D12 0.00501 -0.00197 -0.00157 -0.03202 0.03235 D13 0.01455 -0.00089 0.01100 -0.04236 0.07931 D12 D13 D12 0.08939 D13 -0.01457 0.09913 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 104.17918 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68219 0.00226 0.00539 0.00022 0.00560 4.68779 B2 2.07921 -0.00924 -0.04934 0.00243 -0.04692 2.03229 B3 2.05620 -0.00114 -0.00848 0.00040 -0.00808 2.04812 B4 2.04564 0.00018 0.00258 -0.00009 0.00248 2.04812 B5 2.01057 0.00346 0.01370 -0.00060 0.01310 2.02367 B6 2.48663 -0.00177 0.00215 -0.00015 0.00200 2.48863 B7 2.07107 -0.00691 -0.03775 0.00183 -0.03592 2.03515 B8 4.12162 0.00173 0.00534 -0.00077 0.00457 4.12619 B9 2.98725 0.00303 -0.00450 -0.00048 -0.00498 2.98227 B10 2.06247 -0.00236 -0.01471 0.00069 -0.01402 2.04845 B11 2.84235 0.00098 0.00097 0.00008 0.00106 2.84340 B12 2.07333 -0.00728 -0.04001 0.00194 -0.03806 2.03527 B13 2.48702 0.00011 0.00176 -0.00014 0.00163 2.48865 B14 2.06671 -0.00725 -0.03689 0.00179 -0.03510 2.03161 B15 2.01099 0.00331 0.01328 -0.00058 0.01270 2.02369 A1 2.65499 -0.00026 0.00150 -0.00009 0.00141 2.65640 A2 1.56071 -0.00083 0.00077 -0.00040 0.00037 1.56108 A3 2.36202 -0.00024 -0.00152 -0.00068 -0.00220 2.35982 A4 1.60003 0.00003 -0.00191 0.00011 -0.00180 1.59823 A5 0.53525 -0.00314 -0.00114 -0.00010 -0.00124 0.53401 A6 2.09385 0.00009 -0.00145 0.00004 -0.00141 2.09244 A7 2.39547 0.00194 0.00304 0.00032 0.00336 2.39883 A8 1.90882 0.00913 0.00076 0.00035 0.00111 1.90994 A9 1.89368 -0.00035 0.00026 0.00009 0.00034 1.89402 A10 1.90845 0.00965 0.00112 0.00034 0.00146 1.90991 A11 2.03585 -0.00001 0.00058 -0.00013 0.00045 2.03629 A12 2.14422 0.00266 0.00137 0.00026 0.00162 2.14584 A13 2.12967 -0.00012 0.00082 -0.00009 0.00073 2.13040 A14 2.13027 -0.00007 -0.00211 0.00007 -0.00204 2.12823 D1 2.77281 -0.00058 -0.00915 -0.00120 -0.01034 2.76246 D2 0.75499 0.00149 -0.00807 -0.00035 -0.00841 0.74658 D3 -0.49564 0.00173 -0.00649 -0.00014 -0.00663 -0.50227 D4 2.52512 0.00157 -0.00199 0.00118 -0.00081 2.52432 D5 2.99155 -0.00045 0.00356 0.00138 0.00494 2.99649 D6 1.41063 0.00451 -0.00469 0.00222 -0.00247 1.40816 D7 1.41971 0.00451 -0.00134 0.00159 0.00025 1.41996 D8 1.10615 -0.00256 0.00480 -0.00087 0.00393 1.11008 D9 -1.00415 -0.00964 0.00377 -0.00090 0.00286 -1.00128 D10 -1.57670 0.00182 -0.00440 0.00023 -0.00417 -1.58088 D11 1.41933 0.00686 -0.00095 0.00157 0.00062 1.41996 D12 -3.00644 -0.00040 -0.00374 -0.00128 -0.00502 -3.01146 D13 0.14257 0.00038 -0.00544 -0.00156 -0.00700 0.13557 Item Value Threshold Pt 42 Converged? Maximum Force 0.009649 0.000450 NO RMS Force 0.004044 0.000300 NO Maximum Displacement 0.046917 0.001800 NO RMS Displacement 0.013150 0.001200 NO Predicted change in energy=-1.206236D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.480671( 1) 3 3 H 2 1.075441( 2) 1 152.201( 16) 4 4 H 1 1.083816( 3) 2 89.443( 17) 3 158.278( 30) 0 5 5 H 1 1.083821( 4) 2 135.208( 18) 3 42.776( 31) 0 6 6 H 2 1.070878( 5) 1 91.572( 19) 4 -28.778( 32) 0 7 7 C 2 1.316925( 6) 1 30.596( 20) 4 144.633( 33) 0 8 8 H 7 1.076953( 7) 2 119.888( 21) 1 171.686( 34) 0 9 9 H 1 2.183485( 8) 7 137.443( 22) 2 80.682( 35) 0 10 10 C 1 1.578149( 9) 7 109.431( 23) 2 81.358( 36) 0 11 11 H 10 1.083994( 10) 1 108.519( 24) 7 63.603( 37) 0 12 12 C 10 1.504665( 11) 1 109.430( 25) 7 -57.369( 38) 0 13 13 H 12 1.077018( 12) 10 116.671( 26) 1 -90.577( 39) 0 14 14 C 12 1.316936( 13) 10 122.948( 27) 1 81.358( 40) 0 15 15 H 14 1.075083( 14) 12 122.063( 28) 10 -172.544( 41) 0 16 16 H 14 1.070890( 15) 12 121.939( 29) 10 7.768( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.480671 3 1 0 0.501562 0.000000 3.431991 4 1 0 -1.006804 -0.401114 0.010533 5 1 0 0.560491 -0.518582 -0.769148 6 1 0 -1.062369 0.131490 2.510046 7 6 0 0.651378 -0.158125 1.347095 8 1 0 1.721497 -0.278973 1.355415 9 1 0 -0.560540 1.635658 -1.333426 10 6 0 -0.074748 1.532240 -0.370413 11 1 0 0.935649 1.914321 -0.460719 12 6 0 -0.830233 2.270029 0.701467 13 1 0 -1.895000 2.360689 0.567227 14 6 0 -0.276276 2.654606 1.832640 15 1 0 -0.853053 3.075171 2.636542 16 1 0 0.777451 2.571314 2.004473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480671 0.000000 3 H 3.468447 1.075441 0.000000 4 H 1.083816 2.697430 3.760643 0.000000 5 H 1.083821 3.338324 4.233435 1.754456 0.000000 6 H 2.728782 1.070878 1.820207 2.556231 3.716098 7 C 1.504647 1.316925 2.096244 2.143597 2.148645 8 H 2.208739 2.075471 2.424507 3.044216 2.432924 9 H 2.183485 4.187710 5.149042 2.480688 2.493165 10 C 1.578149 3.237596 4.139827 2.179841 2.183665 11 H 2.179983 3.632057 4.359615 3.058830 2.480906 12 C 2.516819 3.001314 3.792423 2.764701 3.445748 13 H 3.079874 3.581221 4.418511 2.954041 4.013171 14 C 3.237566 2.746490 3.195292 3.631965 4.187912 15 H 4.139532 3.195101 3.453172 4.359371 5.148970 16 H 3.351715 2.728158 2.953909 3.999335 4.157824 6 7 8 9 10 6 H 0.000000 7 C 2.091234 0.000000 8 H 3.041638 1.076953 0.000000 9 H 4.157719 3.445518 4.012900 0.000000 10 C 3.351796 2.516829 3.079849 1.083551 0.000000 11 H 3.999501 2.764785 2.954055 1.754381 1.083994 12 C 2.810373 2.916838 3.665568 2.148476 1.504665 13 H 3.071995 3.665605 4.546219 2.432886 2.208803 14 C 2.728175 3.001292 3.581163 3.338118 2.480677 15 H 2.953823 3.792122 4.418130 4.233014 3.468165 16 H 3.097302 2.810316 3.071910 3.715809 2.728735 11 12 13 14 15 11 H 0.000000 12 C 2.143722 0.000000 13 H 3.044419 1.077018 0.000000 14 C 2.697457 1.316936 2.075554 0.000000 15 H 3.760325 2.096017 2.424500 1.075083 0.000000 16 H 2.556136 2.091230 3.041715 1.070890 1.819870 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2006 C2-C1-H4= 89.4432 C2-C1-H5=135.2076 H4-C1-H5=108.0721 C1-C2-H6= 91.5719 H3-C2-H6=116.0023 C1-C2-C7= 30.5963 H3-C2-C7=122.0561 H6-C2-C7=121.941 C2-C7-H8=119.8879 C2-C1-H9=127.6392 H4-C1-H9= 92.5618 H5-C1-H9= 93.3139 C2-C1-C10=103.5747 H4-C1-C10=108.5185 H5-C1-C10=108.8132 H9-C1-C10= 28.017 C1-C10-H11=108.5195 C1-C10-C12=109.4296 H11-C10-C12=110.7641 C10-C12-H13=116.6711 C10-C12-C14=122.9477 H13-C12-C14=119.8898 C12-C14-H15=122.0627 C12-C14-H16=121.9386 H15-C14-H16=115.998 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760086 1.217662 -0.211639 2 6 0 1.340783 -1.192568 -0.297145 3 1 0 1.720612 -2.095897 0.145914 4 1 0 0.816292 1.258733 -1.293217 5 1 0 1.232914 2.109183 0.183697 6 1 0 0.893808 -1.296164 -1.264751 7 6 0 1.425029 -0.027112 0.310232 8 1 0 1.873462 0.037705 1.287235 9 1 0 -1.233050 2.108857 -0.183576 10 6 0 -0.760243 1.217592 0.211625 11 1 0 -0.816481 1.258611 1.293382 12 6 0 -1.425044 -0.027270 -0.310272 13 1 0 -1.873492 0.037511 -1.287341 14 6 0 -1.340644 -1.192716 0.297127 15 1 0 -1.720228 -2.095858 -0.145654 16 1 0 -0.893635 -1.296200 1.264741 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6080485 3.6007133 2.3080593 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7723471107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.676681226 A.U. after 10 cycles Convg = 0.7563D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.42D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001215454 0.001206176 0.001170527 2 6 0.003819291 -0.012844291 0.003420207 3 1 -0.000101525 -0.001917998 -0.000783562 4 1 0.000030264 0.000258302 0.000231016 5 1 -0.000248307 -0.000026606 -0.000005630 6 1 0.000002732 -0.000761039 0.000437680 7 6 0.001793948 -0.003023050 0.000071632 8 1 -0.000718686 -0.000344187 -0.000214853 9 1 0.000164423 0.000042774 -0.000162694 10 6 0.001280920 -0.000491234 0.001839481 11 1 -0.000167888 -0.000172303 0.000332824 12 6 -0.001758620 0.002694254 -0.001448758 13 1 0.000785453 0.000222485 -0.000280662 14 6 -0.003689014 0.012825559 -0.003277031 15 1 0.000049391 0.001457257 -0.001363850 16 1 -0.000026927 0.000873899 0.000033674 ------------------------------------------------------------------- Cartesian Forces: Max 0.012844291 RMS 0.002979595 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009572( 1) 3 H 2 -0.000740( 2) 1 -0.000560( 16) 4 H 1 -0.000121( 3) 2 -0.000476( 17) 3 -0.002089( 30) 0 5 H 1 -0.000112( 4) 2 0.000247( 18) 3 0.000272( 31) 0 6 H 2 -0.000084( 5) 1 0.000891( 19) 4 0.001527( 32) 0 7 C 2 -0.011449( 6) 1 -0.016842( 20) 4 0.001031( 33) 0 8 H 7 -0.000677( 7) 2 0.000489( 21) 1 0.000717( 34) 0 9 H 1 0.000089( 8) 7 0.000081( 22) 2 0.000605( 35) 0 10 C 1 0.018048( 9) 7 0.076966( 23) 2 0.028581( 36) 0 11 H 10 -0.000245( 10) 1 -0.000345( 24) 7 -0.000550( 37) 0 12 C 10 0.006678( 11) 1 0.076956( 25) 7 -0.018706( 38) 0 13 H 12 -0.000723( 12) 10 -0.000366( 26) 1 -0.000794( 39) 0 14 C 12 -0.001073( 13) 10 0.021750( 27) 1 0.030820( 40) 0 15 H 14 -0.000476( 14) 12 -0.001132( 28) 10 -0.003197( 41) 0 16 H 14 -0.000089( 15) 12 0.000763( 29) 10 0.001347( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.076966372 RMS 0.019111785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 13 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28489 B2 0.00100 0.39196 B3 0.00150 -0.00009 0.37128 B4 0.00691 0.00028 0.00406 0.37161 B5 -0.00184 0.00328 0.00067 -0.00015 0.40351 B6 -0.18115 0.00372 0.00426 -0.00720 0.00881 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00082 0.00010 0.00043 0.00059 0.00010 B9 0.02864 0.00051 0.00575 0.00500 -0.00306 B10 0.00001 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00528 0.00007 0.00018 -0.00066 0.00067 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00328 -0.00018 0.00035 -0.00008 0.00158 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00070 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00883 0.00077 0.00094 0.00108 -0.02127 A2 0.00964 -0.00093 -0.00364 -0.01618 0.00222 A3 0.07965 0.00215 -0.00688 0.00072 -0.00016 A4 0.00007 -0.02268 0.00137 -0.00060 -0.00062 A5 0.42603 -0.03505 0.02891 -0.00787 0.03618 A6 -0.00662 -0.00181 -0.00398 0.00118 0.00528 A7 -0.00691 -0.00027 0.00305 0.00281 -0.00052 A8 0.07075 0.00162 -0.01160 -0.01220 -0.00744 A9 -0.00200 0.00014 0.00397 -0.00065 -0.00024 A10 0.02814 0.00196 -0.00313 0.00569 -0.01156 A11 0.00021 0.00014 0.00109 -0.00012 0.00004 A12 -0.00071 0.00057 -0.00004 0.00035 0.00081 A13 0.00016 -0.00006 0.00006 0.00003 -0.00011 A14 0.00030 -0.00023 -0.00023 0.00004 -0.00010 D1 -0.00347 0.00038 0.01377 0.00396 -0.00213 D2 0.00436 -0.00010 -0.01454 -0.00415 0.00040 D3 0.00981 0.00162 -0.00219 -0.00054 -0.00725 D4 -0.00509 -0.00211 -0.00758 0.01104 0.01032 D5 -0.00305 -0.00037 -0.00016 0.00057 0.00075 D6 -0.00011 -0.00006 -0.00063 -0.00003 -0.00016 D7 0.04510 0.00186 0.01332 -0.01422 -0.01466 D8 -0.00147 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00064 0.00069 -0.00158 0.00062 -0.00452 D10 0.00045 0.00014 -0.00057 0.00025 -0.00050 D11 0.00081 0.00080 -0.00099 -0.00034 -0.00302 D12 -0.00044 -0.00015 0.00001 0.00038 -0.00059 D13 0.00061 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85541 B7 0.01252 0.38614 B8 -0.00006 0.00037 0.22532 B9 -0.02961 0.00032 -0.10925 0.34023 B10 0.00054 0.00040 -0.00040 0.00912 0.37089 B11 0.00725 -0.00020 -0.00549 0.03979 0.00499 B12 -0.00012 -0.00005 0.00090 0.00035 -0.00028 B13 -0.00221 -0.00003 -0.00040 -0.00525 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00103 0.00006 0.00006 -0.00310 0.00067 A1 0.02895 -0.00217 0.00009 -0.00043 0.00006 A2 0.02755 0.00451 0.00046 -0.01014 -0.00032 A3 -0.09255 -0.00109 0.00197 -0.03031 0.00005 A4 0.04072 0.00535 0.00012 0.00463 -0.00022 A5 -0.14365 0.05039 0.00012 0.01909 0.00166 A6 0.01380 0.00450 -0.00040 0.00019 -0.00100 A7 0.00145 -0.00112 0.63621 -0.19863 0.02532 A8 -0.06776 0.00254 -0.61854 0.32251 -0.03050 A9 0.00027 0.00091 0.00360 0.03103 -0.00300 A10 -0.03039 -0.00014 0.00678 0.17024 -0.00884 A11 0.00010 0.00001 0.00054 -0.00117 0.00392 A12 0.00129 0.00061 -0.00258 0.03994 -0.00479 A13 -0.00035 0.00024 -0.00002 0.00093 0.00070 A14 -0.00082 0.00029 0.00003 0.00364 0.00152 D1 0.00331 0.00039 0.00228 -0.02174 0.00048 D2 -0.00110 -0.00066 -0.00165 0.02263 -0.00047 D3 -0.01065 -0.00083 0.00100 0.00859 0.00013 D4 0.02206 0.00165 0.00008 -0.03290 -0.00463 D5 0.00156 0.00262 -0.00042 -0.00016 0.00067 D6 -0.00008 0.00041 -0.01942 0.01292 -0.02672 D7 -0.04662 -0.00076 0.01899 0.04334 0.02931 D8 0.00078 0.00003 0.00749 -0.02212 -0.00429 D9 0.01080 0.00013 -0.01271 -0.00525 -0.01452 D10 -0.00077 0.00008 -0.00013 0.00031 0.00064 D11 -0.00010 0.00054 -0.00046 0.05187 -0.00064 D12 0.00105 0.00006 0.00054 0.00186 -0.00150 D13 -0.00094 0.00035 0.00022 0.00797 -0.00177 B11 B12 B13 B14 B15 B11 0.31671 B12 0.00466 0.38599 B13 0.01721 0.00744 0.73099 B14 -0.00046 0.00126 0.00611 0.39279 B15 -0.00002 -0.00014 0.00537 0.00328 0.40348 A1 0.00012 0.00022 -0.00022 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00100 -0.00007 -0.00004 A3 -0.00261 -0.00044 -0.00163 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00076 -0.00020 -0.00009 A5 -0.00880 -0.00124 0.00579 -0.00058 0.00038 A6 0.00020 -0.00002 -0.00072 -0.00016 0.00003 A7 0.05285 0.00316 0.00639 0.00319 -0.00118 A8 -0.03330 -0.00419 -0.00744 -0.00142 -0.01048 A9 -0.02705 -0.00227 0.00318 0.00033 -0.00146 A10 0.00895 -0.00043 -0.01194 0.00053 -0.00903 A11 0.03543 -0.00405 -0.04244 0.00174 -0.00511 A12 0.06191 -0.02508 0.00487 0.00816 -0.01504 A13 0.00537 -0.00223 0.04018 0.00085 -0.02160 A14 -0.00127 0.00540 0.04167 -0.02273 -0.00013 D1 -0.00187 -0.00056 -0.00075 -0.00019 -0.00043 D2 0.00175 0.00061 0.00101 0.00010 0.00011 D3 0.00105 0.00039 -0.00094 0.00038 0.00029 D4 0.00477 -0.00073 0.00109 -0.00032 0.00040 D5 -0.00045 -0.00008 0.00049 -0.00012 0.00048 D6 0.04808 -0.00200 0.00991 0.00193 0.00040 D7 -0.05508 0.00250 -0.00909 -0.00106 -0.00436 D8 0.03471 0.00387 -0.00158 -0.00083 0.00182 D9 -0.00155 -0.00533 0.01738 0.00291 -0.00606 D10 0.00622 -0.00322 -0.00300 0.00060 -0.00141 D11 0.01992 0.00219 0.01142 0.00076 -0.01258 D12 0.00118 -0.00023 0.00016 0.00043 -0.00055 D13 0.00706 -0.00039 0.00097 0.00005 -0.00618 A1 A2 A3 A4 A5 A1 0.26962 A2 0.00075 0.27400 A3 0.00583 0.03343 0.27981 A4 0.11806 0.00119 -0.00091 0.27651 A5 -0.17338 0.19662 -0.07501 0.14727 2.49812 A6 -0.00343 -0.02003 0.00652 0.01813 -0.27361 A7 -0.00064 -0.00023 -0.00774 -0.00018 -0.01217 A8 0.00070 0.02782 0.07600 0.01314 0.02673 A9 0.00018 -0.00785 0.00634 -0.00045 -0.01146 A10 0.00010 0.00739 -0.02327 0.01564 -0.06634 A11 0.00012 -0.00092 0.00014 0.00030 -0.00299 A12 0.00104 -0.00098 -0.00251 0.00002 -0.00934 A13 0.00043 -0.00004 -0.00062 -0.00007 -0.00154 A14 -0.00019 -0.00002 -0.00010 -0.00051 0.00059 D1 0.00405 -0.07869 -0.00372 0.00617 -0.01713 D2 0.00133 0.07724 0.00127 0.00080 0.00415 D3 -0.00461 -0.00215 -0.00276 -0.00588 -0.00134 D4 0.00049 0.09269 -0.02681 -0.00098 0.11389 D5 -0.00508 -0.00072 0.00076 0.00092 0.00926 D6 -0.00010 -0.00215 0.00200 -0.00014 0.00373 D7 -0.00209 -0.02161 0.09368 0.01536 -0.07674 D8 -0.00004 0.00271 -0.00007 -0.00017 -0.00047 D9 -0.00276 0.00430 -0.00475 0.00165 0.00362 D10 -0.00043 0.00007 -0.00092 -0.00029 -0.00033 D11 -0.00066 0.00010 -0.00070 0.00324 -0.01607 D12 -0.00003 0.00024 -0.00184 0.00076 0.00112 D13 -0.00010 -0.00053 -0.00163 -0.00024 0.00332 A6 A7 A8 A9 A10 A6 0.29783 A7 0.00216 3.57752 A8 -0.00219 -3.61909 4.45370 A9 -0.00132 -0.07347 0.05370 0.27098 A10 -0.00016 -0.09890 0.49843 0.04825 0.78158 A11 0.00018 -0.00912 0.00752 -0.01302 -0.00932 A12 -0.00132 0.04703 0.04022 0.00795 0.05840 A13 0.00000 0.00644 -0.00671 0.00030 -0.00015 A14 -0.00026 -0.00349 0.01647 0.00013 0.01035 D1 0.00016 -0.00820 0.06528 0.00392 -0.01494 D2 0.00042 0.00672 -0.05642 -0.00415 0.01508 D3 0.00090 -0.00313 0.04489 0.00073 0.04064 D4 -0.01008 0.00017 -0.00958 -0.03320 -0.01707 D5 -0.00635 0.00036 -0.00951 0.00072 -0.00323 D6 -0.00183 -0.02683 0.03212 0.09011 -0.10690 D7 -0.00068 0.02618 0.15786 -0.06169 0.25069 D8 0.00057 -0.13734 0.14551 -0.01215 -0.06893 D9 0.00047 0.15631 -0.24496 0.07393 -0.08906 D10 0.00003 -0.00386 0.00685 -0.00488 0.00720 D11 -0.00024 -0.00897 0.18042 -0.00095 0.17345 D12 0.00030 -0.00536 0.00445 0.00247 0.01777 D13 0.00009 -0.00399 0.03771 0.00309 0.03935 A11 A12 A13 A14 D1 A11 0.29677 A12 0.15315 0.40443 A13 0.00323 0.02534 0.27208 A14 -0.01824 -0.01331 0.11926 0.27671 D1 -0.00148 -0.00061 -0.00026 0.00044 0.15479 D2 0.00131 0.00036 0.00034 -0.00002 -0.12662 D3 -0.00002 -0.00106 -0.00015 -0.00021 -0.00996 D4 0.00026 0.00174 0.00031 0.00030 -0.07636 D5 0.00010 -0.00088 0.00040 0.00027 0.01725 D6 -0.00667 0.03481 0.00642 0.00043 -0.00039 D7 0.00569 -0.02259 -0.00783 0.00095 0.07862 D8 0.01619 -0.00063 0.00037 0.00134 0.00148 D9 -0.02343 0.02843 0.00154 -0.00044 0.00072 D10 0.01338 0.01422 0.00022 0.00032 -0.00020 D11 -0.00787 0.05406 -0.00220 0.01224 0.00186 D12 0.00348 0.00056 -0.00363 -0.00043 -0.00080 D13 0.00469 0.01502 0.00052 0.00387 -0.00112 D2 D3 D4 D5 D6 D2 0.12620 D3 0.00002 0.13888 D4 0.05710 -0.13211 0.40799 D5 -0.00016 0.04888 -0.06921 0.09555 D6 0.00029 -0.00024 0.00068 0.00076 0.49971 D7 -0.07791 0.04451 -0.27220 -0.00274 -0.50340 D8 -0.00140 -0.00043 -0.00111 0.00000 0.15708 D9 -0.00063 0.01375 -0.01666 -0.00104 0.18059 D10 0.00025 -0.00071 0.00148 -0.00064 -0.00132 D11 -0.00140 0.01651 -0.01698 -0.00198 0.00256 D12 0.00119 -0.00029 0.00146 -0.00018 -0.00618 D13 0.00100 -0.00048 0.00112 0.00060 -0.00219 D7 D8 D9 D10 D11 D7 0.88522 D8 -0.15483 0.24092 D9 -0.15987 -0.12506 0.28592 D10 0.00301 0.00193 -0.00156 0.10271 D11 0.07708 0.00508 0.01499 -0.09691 0.22549 D12 0.00501 -0.00203 -0.00155 -0.03219 0.03248 D13 0.01439 -0.00097 0.01094 -0.04255 0.07953 D12 D13 D12 0.08958 D13 -0.01479 0.09966 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 113.08386 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68779 0.00008 -0.00031 0.00136 0.00106 4.68885 B2 2.03229 -0.00114 -0.00118 -0.00132 -0.00250 2.02979 B3 2.04812 -0.00018 -0.00020 -0.00020 -0.00039 2.04772 B4 2.04812 0.00005 0.00003 0.00014 0.00017 2.04830 B5 2.02367 0.00032 0.00027 0.00044 0.00071 2.02438 B6 2.48863 0.00004 0.00009 -0.00002 0.00006 2.48869 B7 2.03515 -0.00086 -0.00089 -0.00097 -0.00186 2.03328 B8 4.12619 0.00017 0.00060 -0.00124 -0.00064 4.12555 B9 2.98227 -0.00007 0.00051 -0.00177 -0.00127 2.98100 B10 2.04845 -0.00032 -0.00034 -0.00036 -0.00070 2.04775 B11 2.84340 0.00001 -0.00012 0.00047 0.00036 2.84376 B12 2.03527 -0.00090 -0.00095 -0.00104 -0.00199 2.03328 B13 2.48865 0.00004 0.00008 -0.00004 0.00004 2.48869 B14 2.03161 -0.00085 -0.00087 -0.00096 -0.00183 2.02978 B15 2.02369 0.00031 0.00026 0.00043 0.00069 2.02438 A1 2.65640 0.00003 0.00005 0.00000 0.00005 2.65645 A2 1.56108 0.00001 0.00039 -0.00112 -0.00073 1.56035 A3 2.35982 -0.00002 0.00069 -0.00221 -0.00152 2.35830 A4 1.59823 -0.00003 -0.00005 -0.00008 -0.00013 1.59811 A5 0.53401 -0.00001 0.00010 -0.00037 -0.00027 0.53374 A6 2.09244 -0.00002 -0.00002 -0.00004 -0.00006 2.09238 A7 2.39883 0.00017 -0.00036 0.00133 0.00096 2.39979 A8 1.90994 -0.00004 -0.00034 0.00105 0.00071 1.91065 A9 1.89402 0.00001 -0.00010 0.00036 0.00025 1.89428 A10 1.90991 0.00005 -0.00034 0.00106 0.00073 1.91063 A11 2.03629 0.00002 0.00010 -0.00020 -0.00010 2.03620 A12 2.14584 0.00001 -0.00024 0.00074 0.00050 2.14634 A13 2.13040 0.00001 0.00007 -0.00013 -0.00006 2.13034 A14 2.12823 -0.00003 -0.00003 -0.00012 -0.00015 2.12808 D1 2.76246 -0.00002 0.00120 -0.00405 -0.00285 2.75962 D2 0.74658 -0.00001 0.00035 -0.00141 -0.00105 0.74553 D3 -0.50227 -0.00003 0.00018 -0.00087 -0.00069 -0.50296 D4 2.52432 0.00002 -0.00117 0.00349 0.00232 2.52663 D5 2.99649 0.00001 -0.00139 0.00439 0.00301 2.99950 D6 1.40816 0.00000 -0.00222 0.00661 0.00439 1.41255 D7 1.41996 0.00002 -0.00160 0.00485 0.00325 1.42321 D8 1.11008 0.00001 0.00088 -0.00251 -0.00163 1.10844 D9 -1.00128 0.00001 0.00095 -0.00286 -0.00192 -1.00320 D10 -1.58088 0.00001 -0.00024 0.00058 0.00035 -1.58053 D11 1.41996 0.00003 -0.00159 0.00486 0.00327 1.42323 D12 -3.01146 -0.00002 0.00129 -0.00409 -0.00281 -3.01427 D13 0.13557 -0.00003 0.00159 -0.00516 -0.00357 0.13201 Item Value Threshold Pt 42 Converged? Maximum Force 0.001136 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.004389 0.001800 NO RMS Displacement 0.001683 0.001200 NO Predicted change in energy=-7.582820D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.481231( 1) 3 3 H 2 1.074119( 2) 1 152.203( 16) 4 4 H 1 1.083607( 3) 2 89.401( 17) 3 158.114( 30) 0 5 5 H 1 1.083911( 4) 2 135.121( 18) 3 42.715( 31) 0 6 6 H 2 1.071254( 5) 1 91.565( 19) 4 -28.818( 32) 0 7 7 C 2 1.316959( 6) 1 30.581( 20) 4 144.765( 33) 0 8 8 H 7 1.075967( 7) 2 119.885( 21) 1 171.859( 34) 0 9 9 H 1 2.183145( 8) 7 137.498( 22) 2 80.933( 35) 0 10 10 C 1 1.577477( 9) 7 109.472( 23) 2 81.544( 36) 0 11 11 H 10 1.083625( 10) 1 108.534( 24) 7 63.509( 37) 0 12 12 C 10 1.504853( 11) 1 109.471( 25) 7 -57.479( 38) 0 13 13 H 12 1.075967( 12) 10 116.665( 26) 1 -90.558( 39) 0 14 14 C 12 1.316957( 13) 10 122.976( 27) 1 81.545( 40) 0 15 15 H 14 1.074114( 14) 12 122.059( 28) 10 -172.705( 41) 0 16 16 H 14 1.071255( 15) 12 121.930( 29) 10 7.563( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.481231 3 1 0 0.500899 0.000000 3.431405 4 1 0 -1.005457 -0.403897 0.011324 5 1 0 0.561941 -0.518825 -0.768053 6 1 0 -1.063026 0.129243 2.510482 7 6 0 0.651908 -0.154694 1.347447 8 1 0 1.721353 -0.272687 1.355742 9 1 0 -0.563477 1.630693 -1.337704 10 6 0 -0.078686 1.530608 -0.373474 11 1 0 0.930267 1.915604 -0.463104 12 6 0 -0.838223 2.269297 0.695182 13 1 0 -1.901972 2.356346 0.558929 14 6 0 -0.287060 2.661737 1.825043 15 1 0 -0.865767 3.084784 2.624950 16 1 0 0.766917 2.581624 1.999114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.481231 0.000000 3 H 3.467772 1.074119 0.000000 4 H 1.083607 2.697131 3.758882 0.000000 5 H 1.083911 3.338084 4.231827 1.754245 0.000000 6 H 2.729331 1.071254 1.819524 2.556040 3.716087 7 C 1.504834 1.316959 2.095141 2.143405 2.148494 8 H 2.208042 2.074642 2.423272 3.043053 2.432144 9 H 2.183145 4.190577 5.151355 2.480883 2.492288 10 C 1.577477 3.240107 4.141954 2.179285 2.183179 11 H 2.179312 3.633737 4.361318 3.058136 2.480948 12 C 2.517063 3.007041 3.798667 2.764343 3.446033 13 H 3.079329 3.586796 4.424621 2.953396 4.012276 14 C 3.240066 2.756416 3.207198 3.633700 4.190576 15 H 4.141957 3.207195 3.469011 4.361359 5.151390 16 H 3.354013 2.735942 2.964289 4.000744 4.160771 6 7 8 9 10 6 H 0.000000 7 C 2.091476 0.000000 8 H 3.041010 1.075967 0.000000 9 H 4.160822 3.445984 4.012226 0.000000 10 C 3.354094 2.517058 3.079318 1.083873 0.000000 11 H 4.000814 2.764365 2.953410 1.754244 1.083625 12 C 2.815258 2.919190 3.667349 2.148471 1.504853 13 H 3.077722 3.667340 4.547000 2.432151 2.208074 14 C 2.735959 3.006999 3.586755 3.338028 2.481199 15 H 2.964327 3.798628 4.424555 4.231831 3.467781 16 H 3.102315 2.815197 3.077656 3.715989 2.729259 11 12 13 14 15 11 H 0.000000 12 C 2.143428 0.000000 13 H 3.043088 1.075967 0.000000 14 C 2.697076 1.316957 2.074669 0.000000 15 H 3.758830 2.095181 2.423384 1.074114 0.000000 16 H 2.555931 2.091473 3.041028 1.071255 1.819477 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2034 C2-C1-H4= 89.4012 C2-C1-H5=135.1207 H4-C1-H5=108.0617 C1-C2-H6= 91.5647 H3-C2-H6=116.0145 C1-C2-C7= 30.581 H3-C2-C7=122.0547 H6-C2-C7=121.9303 C2-C7-H8=119.8845 C2-C1-H9=127.788 H4-C1-H9= 92.5979 H5-C1-H9= 93.2768 C2-C1-C10=103.695 H4-C1-C10=108.5329 H5-C1-C10=108.8164 H9-C1-C10= 28.0305 C1-C10-H11=108.5341 C1-C10-C12=109.4713 H11-C10-C12=110.7495 C10-C12-H13=116.6654 C10-C12-C14=122.9764 H13-C12-C14=119.8872 C12-C14-H15=122.0592 C12-C14-H16=121.9301 H15-C14-H16=116.0101 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759800 1.217061 0.211498 2 6 0 -1.345942 -1.192438 0.296722 3 1 0 -1.728496 -2.093478 -0.145443 4 1 0 -0.816316 1.257396 1.292879 5 1 0 -1.232529 2.109015 -0.183227 6 1 0 -0.898561 -1.297162 1.264435 7 6 0 -1.426030 -0.026918 -0.311169 8 1 0 -1.873966 0.038982 -1.287240 9 1 0 1.232674 2.108894 0.183205 10 6 0 0.759903 1.217004 -0.211510 11 1 0 0.816443 1.257299 -1.292908 12 6 0 1.426043 -0.027026 0.311206 13 1 0 1.873972 0.038843 1.287283 14 6 0 1.345833 -1.192514 -0.296724 15 1 0 1.728308 -2.093642 0.145320 16 1 0 0.898429 -1.297158 -1.264436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6107130 3.5887586 2.3038639 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6907023954 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.677039932 A.U. after 13 cycles Convg = 0.2159D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.50D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001063861 0.001163978 0.001173223 2 6 0.003170030 -0.012504778 0.002457323 3 1 0.000354873 -0.001864589 0.000074403 4 1 -0.000112696 0.000201682 0.000234811 5 1 -0.000268756 -0.000007747 0.000021635 6 1 0.000244130 -0.000789664 0.000413639 7 6 0.001016385 -0.002933507 0.000132587 8 1 0.000007230 -0.000417727 -0.000212435 9 1 0.000257000 0.000025143 0.000013000 10 6 0.000948228 -0.000475754 0.001685093 11 1 0.000076262 -0.000075163 0.000309895 12 6 -0.000951586 0.002644188 -0.001308134 13 1 0.000020981 0.000276289 -0.000378663 14 6 -0.003104612 0.012188682 -0.003782747 15 1 -0.000332378 0.001683826 -0.000815115 16 1 -0.000261230 0.000885142 -0.000018513 ------------------------------------------------------------------- Cartesian Forces: Max 0.012504778 RMS 0.002820245 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009373( 1) 3 H 2 0.000231( 2) 1 -0.000567( 16) 4 H 1 0.000032( 3) 2 -0.000480( 17) 3 -0.002037( 30) 0 5 H 1 -0.000151( 4) 2 0.000248( 18) 3 0.000272( 31) 0 6 H 2 -0.000326( 5) 1 0.000856( 19) 4 0.001527( 32) 0 7 C 2 -0.011291( 6) 1 -0.016539( 20) 4 0.000979( 33) 0 8 H 7 0.000051( 7) 2 0.000492( 21) 1 0.000702( 34) 0 9 H 1 -0.000056( 8) 7 -0.000485( 22) 2 0.000623( 35) 0 10 C 1 0.017818( 9) 7 0.075879( 23) 2 0.027891( 36) 0 11 H 10 0.000019( 10) 1 -0.000337( 24) 7 -0.000549( 37) 0 12 C 10 0.006538( 11) 1 0.075303( 25) 7 -0.018566( 38) 0 13 H 12 0.000050( 12) 10 -0.000378( 26) 1 -0.000778( 39) 0 14 C 12 -0.001111( 13) 10 0.021285( 27) 1 0.030135( 40) 0 15 H 14 0.000235( 14) 12 -0.001105( 28) 10 -0.003105( 41) 0 16 H 14 -0.000326( 15) 12 0.000742( 29) 10 0.001343( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.075879104 RMS 0.018763686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 14 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28462 B2 0.00100 0.39503 B3 0.00150 -0.00009 0.37174 B4 0.00692 0.00028 0.00406 0.37140 B5 -0.00183 0.00327 0.00067 -0.00015 0.40262 B6 -0.18111 0.00370 0.00426 -0.00721 0.00884 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00083 0.00010 0.00043 0.00059 0.00010 B9 0.02832 0.00051 0.00577 0.00502 -0.00302 B10 0.00002 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00518 0.00007 0.00020 -0.00066 0.00065 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00318 -0.00018 0.00035 -0.00008 0.00157 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00068 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00879 0.00080 0.00093 0.00108 -0.02134 A2 0.00960 -0.00093 -0.00365 -0.01616 0.00222 A3 0.07957 0.00214 -0.00683 0.00072 -0.00016 A4 0.00002 -0.02263 0.00137 -0.00060 -0.00061 A5 0.42578 -0.03502 0.02892 -0.00784 0.03620 A6 -0.00665 -0.00181 -0.00398 0.00117 0.00528 A7 -0.00692 -0.00027 0.00304 0.00284 -0.00052 A8 0.07029 0.00165 -0.01159 -0.01221 -0.00736 A9 -0.00197 0.00014 0.00398 -0.00065 -0.00024 A10 0.02759 0.00196 -0.00311 0.00572 -0.01144 A11 0.00020 0.00013 0.00110 -0.00012 0.00004 A12 -0.00065 0.00057 -0.00002 0.00035 0.00079 A13 0.00016 -0.00005 0.00006 0.00003 -0.00011 A14 0.00030 -0.00022 -0.00023 0.00004 -0.00010 D1 -0.00359 0.00037 0.01380 0.00396 -0.00210 D2 0.00450 -0.00009 -0.01457 -0.00415 0.00040 D3 0.00965 0.00160 -0.00218 -0.00054 -0.00711 D4 -0.00490 -0.00208 -0.00763 0.01109 0.01015 D5 -0.00307 -0.00036 -0.00016 0.00058 0.00074 D6 -0.00010 -0.00006 -0.00063 -0.00002 -0.00016 D7 0.04453 0.00186 0.01333 -0.01425 -0.01446 D8 -0.00148 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00076 0.00069 -0.00158 0.00062 -0.00442 D10 0.00044 0.00014 -0.00057 0.00025 -0.00049 D11 0.00081 0.00081 -0.00098 -0.00033 -0.00299 D12 -0.00044 -0.00015 0.00001 0.00039 -0.00058 D13 0.00059 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85546 B7 0.01250 0.38841 B8 -0.00006 0.00037 0.22506 B9 -0.02930 0.00033 -0.10914 0.34006 B10 0.00053 0.00040 -0.00040 0.00913 0.37170 B11 0.00708 -0.00019 -0.00547 0.03951 0.00497 B12 -0.00012 -0.00005 0.00090 0.00036 -0.00028 B13 -0.00206 -0.00003 -0.00041 -0.00522 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00104 0.00006 0.00006 -0.00307 0.00067 A1 0.02904 -0.00217 0.00010 -0.00043 0.00006 A2 0.02768 0.00451 0.00046 -0.01023 -0.00033 A3 -0.09248 -0.00109 0.00198 -0.03042 0.00005 A4 0.04078 0.00535 0.00011 0.00453 -0.00022 A5 -0.14359 0.05035 0.00012 0.01924 0.00167 A6 0.01382 0.00450 -0.00040 0.00021 -0.00100 A7 0.00146 -0.00112 0.63458 -0.19757 0.02540 A8 -0.06723 0.00255 -0.61685 0.31834 -0.03053 A9 0.00022 0.00091 0.00359 0.03105 -0.00297 A10 -0.02993 -0.00013 0.00680 0.16718 -0.00882 A11 0.00010 0.00001 0.00054 -0.00118 0.00392 A12 0.00116 0.00061 -0.00255 0.03931 -0.00482 A13 -0.00033 0.00024 -0.00002 0.00093 0.00069 A14 -0.00080 0.00029 0.00003 0.00357 0.00152 D1 0.00342 0.00039 0.00228 -0.02176 0.00048 D2 -0.00126 -0.00066 -0.00166 0.02263 -0.00047 D3 -0.01036 -0.00081 0.00100 0.00832 0.00013 D4 0.02178 0.00161 0.00006 -0.03261 -0.00463 D5 0.00156 0.00258 -0.00042 -0.00014 0.00067 D6 -0.00011 0.00041 -0.01841 0.01259 -0.02661 D7 -0.04616 -0.00075 0.01801 0.04233 0.02921 D8 0.00079 0.00003 0.00748 -0.02212 -0.00429 D9 0.01087 0.00013 -0.01271 -0.00502 -0.01450 D10 -0.00074 0.00008 -0.00014 0.00031 0.00064 D11 -0.00013 0.00054 -0.00047 0.05061 -0.00064 D12 0.00101 0.00006 0.00054 0.00184 -0.00149 D13 -0.00086 0.00034 0.00022 0.00773 -0.00177 B11 B12 B13 B14 B15 B11 0.31650 B12 0.00464 0.38841 B13 0.01710 0.00742 0.73099 B14 -0.00046 0.00126 0.00610 0.39504 B15 -0.00002 -0.00014 0.00541 0.00327 0.40261 A1 0.00012 0.00022 -0.00019 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00098 -0.00007 -0.00004 A3 -0.00262 -0.00044 -0.00164 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00074 -0.00020 -0.00009 A5 -0.00872 -0.00124 0.00576 -0.00058 0.00037 A6 0.00020 -0.00002 -0.00072 -0.00015 0.00003 A7 0.05270 0.00317 0.00634 0.00318 -0.00118 A8 -0.03355 -0.00419 -0.00759 -0.00141 -0.01036 A9 -0.02707 -0.00227 0.00316 0.00033 -0.00146 A10 0.00869 -0.00041 -0.01197 0.00056 -0.00896 A11 0.03548 -0.00407 -0.04246 0.00174 -0.00512 A12 0.06175 -0.02507 0.00472 0.00817 -0.01500 A13 0.00534 -0.00223 0.04020 0.00087 -0.02164 A14 -0.00129 0.00539 0.04167 -0.02269 -0.00013 D1 -0.00188 -0.00056 -0.00077 -0.00018 -0.00043 D2 0.00176 0.00061 0.00100 0.00010 0.00010 D3 0.00103 0.00039 -0.00087 0.00038 0.00029 D4 0.00477 -0.00072 0.00106 -0.00032 0.00040 D5 -0.00044 -0.00008 0.00048 -0.00012 0.00048 D6 0.04808 -0.00200 0.00986 0.00192 0.00040 D7 -0.05503 0.00249 -0.00914 -0.00104 -0.00432 D8 0.03471 0.00386 -0.00158 -0.00083 0.00182 D9 -0.00164 -0.00533 0.01732 0.00289 -0.00596 D10 0.00620 -0.00318 -0.00293 0.00059 -0.00139 D11 0.01957 0.00214 0.01119 0.00078 -0.01241 D12 0.00123 -0.00022 0.00019 0.00041 -0.00055 D13 0.00695 -0.00038 0.00100 0.00007 -0.00606 A1 A2 A3 A4 A5 A1 0.26982 A2 0.00074 0.27409 A3 0.00581 0.03311 0.27999 A4 0.11812 0.00120 -0.00091 0.27659 A5 -0.17356 0.19712 -0.07499 0.14744 2.49920 A6 -0.00345 -0.02005 0.00653 0.01814 -0.27386 A7 -0.00065 -0.00026 -0.00775 -0.00018 -0.01223 A8 0.00069 0.02801 0.07619 0.01284 0.02794 A9 0.00018 -0.00789 0.00634 -0.00045 -0.01145 A10 0.00005 0.00736 -0.02332 0.01529 -0.06493 A11 0.00012 -0.00092 0.00013 0.00030 -0.00298 A12 0.00103 -0.00098 -0.00252 0.00002 -0.00916 A13 0.00042 -0.00004 -0.00063 -0.00007 -0.00152 A14 -0.00018 -0.00002 -0.00010 -0.00050 0.00060 D1 0.00398 -0.07874 -0.00374 0.00605 -0.01673 D2 0.00134 0.07730 0.00126 0.00080 0.00405 D3 -0.00460 -0.00215 -0.00277 -0.00580 -0.00114 D4 0.00054 0.09281 -0.02662 -0.00093 0.11324 D5 -0.00497 -0.00074 0.00075 0.00088 0.00876 D6 -0.00011 -0.00215 0.00199 -0.00014 0.00371 D7 -0.00212 -0.02192 0.09399 0.01500 -0.07569 D8 -0.00004 0.00272 -0.00007 -0.00017 -0.00047 D9 -0.00274 0.00428 -0.00476 0.00153 0.00377 D10 -0.00043 0.00007 -0.00092 -0.00030 -0.00029 D11 -0.00067 0.00009 -0.00069 0.00313 -0.01566 D12 -0.00003 0.00024 -0.00185 0.00074 0.00109 D13 -0.00010 -0.00052 -0.00164 -0.00025 0.00329 A6 A7 A8 A9 A10 A6 0.29796 A7 0.00216 3.56972 A8 -0.00215 -3.61122 4.43558 A9 -0.00132 -0.07380 0.05393 0.27115 A10 -0.00012 -0.09861 0.48883 0.04838 0.77154 A11 0.00018 -0.00909 0.00748 -0.01303 -0.00933 A12 -0.00129 0.04683 0.03867 0.00797 0.05716 A13 -0.00001 0.00641 -0.00675 0.00031 -0.00021 A14 -0.00026 -0.00350 0.01628 0.00013 0.01020 D1 0.00013 -0.00820 0.06528 0.00391 -0.01496 D2 0.00043 0.00672 -0.05635 -0.00414 0.01511 D3 0.00089 -0.00313 0.04383 0.00072 0.03940 D4 -0.01000 0.00019 -0.00856 -0.03318 -0.01585 D5 -0.00613 0.00036 -0.00940 0.00073 -0.00314 D6 -0.00182 -0.02270 0.02739 0.08987 -0.10689 D7 -0.00068 0.02205 0.15783 -0.06145 0.24614 D8 0.00057 -0.13794 0.14586 -0.01219 -0.06903 D9 0.00046 0.15577 -0.24437 0.07398 -0.08877 D10 0.00003 -0.00382 0.00673 -0.00485 0.00710 D11 -0.00023 -0.00890 0.17594 -0.00091 0.16887 D12 0.00029 -0.00539 0.00450 0.00246 0.01791 D13 0.00009 -0.00400 0.03664 0.00307 0.03844 A11 A12 A13 A14 D1 A11 0.29691 A12 0.15329 0.40412 A13 0.00325 0.02530 0.27216 A14 -0.01824 -0.01337 0.11926 0.27677 D1 -0.00148 -0.00062 -0.00027 0.00043 0.15519 D2 0.00131 0.00037 0.00034 -0.00002 -0.12706 D3 -0.00002 -0.00106 -0.00015 -0.00022 -0.00997 D4 0.00026 0.00174 0.00031 0.00031 -0.07642 D5 0.00010 -0.00085 0.00040 0.00028 0.01726 D6 -0.00667 0.03475 0.00641 0.00042 -0.00040 D7 0.00569 -0.02287 -0.00784 0.00091 0.07864 D8 0.01619 -0.00065 0.00037 0.00134 0.00148 D9 -0.02342 0.02812 0.00155 -0.00051 0.00071 D10 0.01318 0.01395 0.00022 0.00031 -0.00019 D11 -0.00767 0.05279 -0.00224 0.01205 0.00185 D12 0.00342 0.00068 -0.00350 -0.00038 -0.00081 D13 0.00459 0.01468 0.00041 0.00375 -0.00112 D2 D3 D4 D5 D6 D2 0.12663 D3 0.00001 0.13843 D4 0.05720 -0.13163 0.40730 D5 -0.00015 0.04894 -0.06927 0.09565 D6 0.00029 -0.00025 0.00071 0.00077 0.49901 D7 -0.07793 0.04330 -0.27099 -0.00267 -0.50269 D8 -0.00140 -0.00043 -0.00113 0.00001 0.15662 D9 -0.00065 0.01329 -0.01618 -0.00103 0.18060 D10 0.00024 -0.00071 0.00149 -0.00063 -0.00131 D11 -0.00139 0.01598 -0.01647 -0.00193 0.00259 D12 0.00119 -0.00029 0.00148 -0.00017 -0.00620 D13 0.00100 -0.00047 0.00112 0.00060 -0.00221 D7 D8 D9 D10 D11 D7 0.88101 D8 -0.15437 0.24088 D9 -0.16094 -0.12504 0.28576 D10 0.00293 0.00190 -0.00152 0.10280 D11 0.07471 0.00504 0.01402 -0.09711 0.22221 D12 0.00502 -0.00203 -0.00163 -0.03222 0.03252 D13 0.01395 -0.00098 0.01055 -0.04261 0.07852 D12 D13 D12 0.08955 D13 -0.01481 0.09935 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 86.00690 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68885 0.00000 -0.00129 -0.00476 -0.00605 4.68280 B2 2.02979 0.00002 -0.00028 0.05297 0.05269 2.08248 B3 2.04772 0.00000 -0.00003 0.00851 0.00848 2.05620 B4 2.04830 0.00000 -0.00007 -0.00253 -0.00260 2.04569 B5 2.02438 0.00002 -0.00008 -0.01367 -0.01375 2.01063 B6 2.48869 -0.00002 0.00012 -0.00251 -0.00239 2.48630 B7 2.03328 0.00001 -0.00019 0.03967 0.03948 2.07276 B8 4.12555 0.00001 0.00147 -0.00626 -0.00479 4.12076 B9 2.98100 -0.00002 0.00183 0.00299 0.00482 2.98582 B10 2.04775 -0.00001 -0.00005 0.01491 0.01486 2.06261 B11 2.84376 -0.00001 -0.00042 -0.00102 -0.00145 2.84231 B12 2.03328 0.00001 -0.00020 0.04218 0.04198 2.07526 B13 2.48869 -0.00002 0.00012 -0.00207 -0.00195 2.48674 B14 2.02978 0.00000 -0.00018 0.03884 0.03866 2.06844 B15 2.02438 0.00002 -0.00009 -0.01321 -0.01329 2.01108 A1 2.65645 0.00001 0.00005 -0.00156 -0.00151 2.65494 A2 1.56035 0.00000 0.00113 -0.00109 0.00004 1.56039 A3 2.35830 0.00000 0.00222 0.00067 0.00288 2.36118 A4 1.59811 0.00000 -0.00002 0.00225 0.00223 1.60033 A5 0.53374 -0.00002 0.00039 0.00079 0.00118 0.53492 A6 2.09238 0.00000 0.00002 0.00131 0.00134 2.09372 A7 2.39979 0.00001 -0.00131 -0.00231 -0.00362 2.39617 A8 1.91065 0.00001 -0.00109 -0.00014 -0.00123 1.90941 A9 1.89428 -0.00001 -0.00033 -0.00025 -0.00058 1.89370 A10 1.91063 0.00001 -0.00109 -0.00049 -0.00158 1.90905 A11 2.03620 -0.00001 0.00025 -0.00090 -0.00065 2.03555 A12 2.14634 0.00002 -0.00081 -0.00053 -0.00134 2.14500 A13 2.13034 0.00001 0.00016 -0.00086 -0.00071 2.12963 A14 2.12808 -0.00001 0.00006 0.00215 0.00221 2.13029 D1 2.75962 -0.00001 0.00423 0.00582 0.01005 2.76967 D2 0.74553 0.00000 0.00156 0.00584 0.00740 0.75293 D3 -0.50296 0.00000 0.00095 0.00476 0.00570 -0.49726 D4 2.52663 0.00000 -0.00346 0.00250 -0.00096 2.52568 D5 2.99950 0.00000 -0.00445 -0.00148 -0.00593 2.99357 D6 1.41255 -0.00001 -0.00649 0.00513 -0.00136 1.41119 D7 1.42321 -0.00002 -0.00479 0.00220 -0.00259 1.42062 D8 1.10844 0.00001 0.00239 -0.00407 -0.00169 1.10676 D9 -1.00320 0.00005 0.00267 -0.00289 -0.00021 -1.00341 D10 -1.58053 -0.00001 -0.00046 0.00324 0.00278 -1.57775 D11 1.42323 -0.00002 -0.00479 0.00179 -0.00300 1.42023 D12 -3.01427 0.00000 0.00415 0.00176 0.00591 -3.00836 D13 0.13201 0.00000 0.00521 0.00285 0.00805 0.14006 Item Value Threshold Pt 42 Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.052688 0.001800 NO RMS Displacement 0.014431 0.001200 NO Predicted change in energy=-1.649562D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.478029( 1) 3 3 H 2 1.102000( 2) 1 152.117( 16) 4 4 H 1 1.088093( 3) 2 89.404( 17) 3 158.690( 30) 0 5 5 H 1 1.082535( 4) 2 135.286( 18) 3 43.139( 31) 0 6 6 H 2 1.063979( 5) 1 91.692( 19) 4 -28.491( 32) 0 7 7 C 2 1.315693( 6) 1 30.648( 20) 4 144.711( 33) 0 8 8 H 7 1.096857( 7) 2 119.961( 21) 1 171.519( 34) 0 9 9 H 1 2.180610( 8) 7 137.291( 22) 2 80.855( 35) 0 10 10 C 1 1.580026( 9) 7 109.401( 23) 2 81.396( 36) 0 11 11 H 10 1.091486( 10) 1 108.501( 24) 7 63.413( 37) 0 12 12 C 10 1.504088( 11) 1 109.381( 25) 7 -57.491( 38) 0 13 13 H 12 1.098180( 12) 10 116.628( 26) 1 -90.399( 39) 0 14 14 C 12 1.315925( 13) 10 122.900( 27) 1 81.373( 40) 0 15 15 H 14 1.094572( 14) 12 122.019( 28) 10 -172.366( 41) 0 16 16 H 14 1.064220( 15) 12 122.057( 29) 10 8.025( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.478029 3 1 0 0.515370 0.000000 3.452092 4 1 0 -1.013645 -0.395402 0.011325 5 1 0 0.555761 -0.520791 -0.769278 6 1 0 -1.055173 0.132948 2.509452 7 6 0 0.650833 -0.162026 1.346124 8 1 0 1.740308 -0.288824 1.353981 9 1 0 -0.544799 1.640466 -1.329334 10 6 0 -0.064812 1.534643 -0.370342 11 1 0 0.955181 1.913087 -0.458295 12 6 0 -0.817247 2.275266 0.700919 13 1 0 -1.902571 2.371054 0.563454 14 6 0 -0.262052 2.654908 1.831975 15 1 0 -0.848288 3.082849 2.651293 16 1 0 0.784815 2.570319 2.003665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.478029 0.000000 3 H 3.490350 1.102000 0.000000 4 H 1.088093 2.696006 3.785909 0.000000 5 H 1.082535 3.335431 4.253565 1.757299 0.000000 6 H 2.725512 1.063979 1.836532 2.553726 3.711139 7 C 1.503957 1.315693 2.116531 2.146308 2.147714 8 H 2.223816 2.091788 2.446623 3.065671 2.442374 9 H 2.180610 4.181381 5.164990 2.482326 2.489161 10 C 1.580026 3.236132 4.159656 2.184269 2.183819 11 H 2.186849 3.632392 4.375438 3.070170 2.485962 12 C 2.517144 3.000475 3.810730 2.765245 3.444497 13 H 3.091788 3.592669 4.451131 2.957756 4.022728 14 C 3.236254 2.744922 3.205885 3.630985 4.185737 15 H 4.153662 3.202120 3.464795 4.369783 5.163127 16 H 3.352186 2.729010 2.962614 3.999923 4.158923 6 7 8 9 10 6 H 0.000000 7 C 2.085857 0.000000 8 H 3.054131 1.096857 0.000000 9 H 4.155643 3.440434 4.017966 0.000000 10 C 3.352429 2.517357 3.091404 1.077614 0.000000 11 H 4.002242 2.766703 2.957901 1.755839 1.091486 12 C 2.813704 2.917523 3.679965 2.144557 1.504088 13 H 3.084496 3.680888 4.579351 2.441301 2.224616 14 C 2.729157 3.000754 3.592142 3.332103 2.478729 15 H 2.960547 3.805265 4.444326 4.244757 3.484402 16 H 3.095506 2.813542 3.083789 3.706937 2.725876 11 12 13 14 15 11 H 0.000000 12 C 2.148593 0.000000 13 H 3.069276 1.098180 0.000000 14 C 2.697645 1.315925 2.093089 0.000000 15 H 3.780262 2.111188 2.444838 1.094572 0.000000 16 H 2.553865 2.085859 3.055480 1.064220 1.830064 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.117 C2-C1-H4= 89.4036 C2-C1-H5=135.2859 H4-C1-H5=108.1097 C1-C2-H6= 91.6924 H3-C2-H6=115.9568 C1-C2-C7= 30.6484 H3-C2-C7=121.9441 H6-C2-C7=122.0981 C2-C7-H8=119.9612 C2-C1-H9=127.5617 H4-C1-H9= 92.6927 H5-C1-H9= 93.2661 C2-C1-C10=103.5557 H4-C1-C10=108.4924 H5-C1-C10=108.7695 H9-C1-C10= 27.8928 C1-C10-H11=108.5009 C1-C10-C12=109.3807 H11-C10-C12=110.7417 C10-C12-H13=116.6283 C10-C12-C14=122.8997 H13-C12-C14=119.9597 C12-C14-H15=122.0188 C12-C14-H16=122.0568 H15-C14-H16=115.9233 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759912 1.217757 -0.214203 2 6 0 1.339813 -1.189959 -0.299329 3 1 0 1.727469 -2.115225 0.156752 4 1 0 0.812815 1.257242 -1.300292 5 1 0 1.232033 2.109333 0.178320 6 1 0 0.897664 -1.294778 -1.261394 7 6 0 1.425926 -0.025710 0.307429 8 1 0 1.882231 0.040918 1.302639 9 1 0 -1.231729 2.104883 -0.176332 10 6 0 -0.761047 1.217458 0.213777 11 1 0 -0.814287 1.256637 1.303259 12 6 0 -1.426027 -0.026814 -0.307635 13 1 0 -1.882799 0.039881 -1.304084 14 6 0 -1.339139 -1.191415 0.298839 15 1 0 -1.723432 -2.111235 -0.153200 16 1 0 -0.896595 -1.295552 1.261063 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6028526 3.5950747 2.3069765 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4681070063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.675106720 A.U. after 13 cycles Convg = 0.4131D-08 -V/T = 2.0019 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.37D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003783179 0.001304807 0.001215597 2 6 0.017009611 -0.013500949 0.020188899 3 1 -0.008641154 -0.001951036 -0.016755899 4 1 0.002759309 0.001360080 0.000169272 5 1 0.000073310 -0.000491915 -0.000578375 6 1 -0.005101372 0.000078550 0.000816945 7 6 0.015603306 -0.004554943 -0.000727481 8 1 -0.014398395 0.001314757 -0.000238376 9 1 -0.001607682 0.000495705 -0.003826125 10 6 0.007272664 -0.000005267 0.004857123 11 1 -0.004873387 -0.002016611 0.000798657 12 6 -0.015974343 0.003517116 -0.003907929 13 1 0.015132977 -0.001038881 0.001666181 14 6 -0.015686991 0.018975912 0.006914546 15 1 0.007296597 -0.003838267 -0.011585562 16 1 0.004918730 0.000350940 0.000992526 ------------------------------------------------------------------- Cartesian Forces: Max 0.020188899 RMS 0.008274085 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009889( 1) 3 H 2 -0.018852( 2) 1 -0.000413( 16) 4 H 1 -0.003063( 3) 2 -0.000414( 17) 3 -0.002345( 30) 0 5 H 1 0.000685( 4) 2 0.000266( 18) 3 0.000444( 31) 0 6 H 2 0.005093( 5) 1 0.001341( 19) 4 0.001125( 32) 0 7 C 2 -0.010614( 6) 1 -0.017311( 20) 4 0.001763( 33) 0 8 H 7 -0.014455( 7) 2 0.000335( 21) 1 0.000624( 34) 0 9 H 1 0.003107( 8) 7 0.011486( 22) 2 0.000601( 35) 0 10 C 1 0.015627( 9) 7 0.064903( 23) 2 0.027876( 36) 0 11 H 10 -0.005318( 10) 1 -0.000562( 24) 7 -0.000624( 37) 0 12 C 10 0.006788( 11) 1 0.076291( 25) 7 -0.018654( 38) 0 13 H 12 -0.015255( 12) 10 -0.000135( 26) 1 -0.000702( 39) 0 14 C 12 -0.000158( 13) 10 0.022773( 27) 1 0.030268( 40) 0 15 H 14 -0.014081( 14) 12 -0.001272( 28) 10 -0.003306( 41) 0 16 H 14 0.004971( 15) 12 0.000929( 29) 10 0.001051( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.076290607 RMS 0.018674821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 15 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28594 B2 0.00099 0.33434 B3 0.00155 -0.00009 0.36198 B4 0.00691 0.00029 0.00406 0.37454 B5 -0.00183 0.00334 0.00067 -0.00016 0.42035 B6 -0.18170 0.00428 0.00425 -0.00721 0.00845 B7 0.00019 0.00131 -0.00028 0.00120 -0.00013 B8 0.00085 0.00011 0.00043 0.00058 0.00009 B9 0.02857 0.00049 0.00575 0.00497 -0.00302 B10 -0.00001 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00537 0.00006 0.00017 -0.00064 0.00065 B12 -0.00006 -0.00005 0.00042 0.00008 0.00004 B13 0.00329 -0.00019 0.00035 -0.00009 0.00156 B14 0.00010 0.00013 0.00004 0.00003 0.00019 B15 0.00068 0.00019 -0.00003 -0.00002 -0.00008 A1 0.00877 0.00043 0.00096 0.00108 -0.02010 A2 0.00950 -0.00096 -0.00366 -0.01603 0.00217 A3 0.07985 0.00222 -0.00690 0.00076 -0.00018 A4 0.00010 -0.02340 0.00137 -0.00060 0.00046 A5 0.42626 -0.03565 0.02901 -0.00797 0.03596 A6 -0.00606 -0.00178 -0.00399 0.00124 0.00523 A7 -0.00685 -0.00029 0.00297 0.00279 -0.00050 A8 0.07095 0.00155 -0.01156 -0.01214 -0.00738 A9 -0.00202 0.00014 0.00396 -0.00063 -0.00024 A10 0.02773 0.00185 -0.00321 0.00567 -0.01143 A11 0.00022 0.00014 0.00110 -0.00013 0.00005 A12 -0.00076 0.00052 -0.00002 0.00035 0.00078 A13 0.00016 -0.00006 0.00006 0.00002 -0.00011 A14 0.00027 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00356 0.00037 0.01380 0.00387 -0.00208 D2 0.00443 -0.00010 -0.01457 -0.00406 0.00040 D3 0.00963 0.00166 -0.00219 -0.00054 -0.00718 D4 -0.00489 -0.00215 -0.00759 0.01097 0.01020 D5 -0.00302 -0.00041 -0.00014 0.00058 0.00075 D6 -0.00014 -0.00006 -0.00060 -0.00003 -0.00015 D7 0.04471 0.00184 0.01328 -0.01416 -0.01441 D8 -0.00146 -0.00004 0.00063 0.00015 -0.00009 D9 -0.00089 0.00074 -0.00161 0.00062 -0.00436 D10 0.00045 0.00014 -0.00056 0.00024 -0.00047 D11 0.00071 0.00076 -0.00098 -0.00034 -0.00294 D12 -0.00043 -0.00015 0.00001 0.00037 -0.00056 D13 0.00062 0.00031 0.00011 0.00018 0.00025 B6 B7 B8 B9 B10 B6 0.86002 B7 0.01292 0.34268 B8 -0.00009 0.00037 0.23110 B9 -0.02956 0.00031 -0.11134 0.33779 B10 0.00055 0.00042 -0.00049 0.00924 0.35472 B11 0.00735 -0.00020 -0.00569 0.03995 0.00510 B12 -0.00015 -0.00006 0.00088 0.00036 -0.00028 B13 -0.00221 -0.00004 -0.00040 -0.00533 0.00140 B14 -0.00031 -0.00005 -0.00035 0.00129 -0.00009 B15 0.00104 0.00005 0.00006 -0.00309 0.00067 A1 0.02853 -0.00217 0.00008 -0.00042 0.00006 A2 0.02775 0.00461 0.00046 -0.00998 -0.00032 A3 -0.09267 -0.00103 0.00201 -0.03035 0.00003 A4 0.04079 0.00542 0.00012 0.00455 -0.00022 A5 -0.14371 0.05154 0.00012 0.01916 0.00160 A6 0.01327 0.00429 -0.00037 0.00023 -0.00100 A7 0.00140 -0.00114 0.66324 -0.21615 0.02573 A8 -0.06792 0.00252 -0.64547 0.33960 -0.03093 A9 0.00025 0.00095 0.00381 0.03044 -0.00309 A10 -0.03004 -0.00012 0.00704 0.16945 -0.00889 A11 0.00008 0.00000 0.00049 -0.00121 0.00396 A12 0.00125 0.00062 -0.00264 0.03982 -0.00476 A13 -0.00035 0.00024 -0.00003 0.00095 0.00071 A14 -0.00081 0.00029 0.00004 0.00354 0.00153 D1 0.00339 0.00036 0.00230 -0.02172 0.00046 D2 -0.00113 -0.00064 -0.00168 0.02260 -0.00044 D3 -0.01077 -0.00087 0.00099 0.00842 0.00014 D4 0.02219 0.00177 0.00005 -0.03238 -0.00462 D5 0.00156 0.00268 -0.00042 -0.00021 0.00067 D6 -0.00008 0.00044 -0.01779 0.01260 -0.02719 D7 -0.04621 -0.00077 0.01739 0.04304 0.02975 D8 0.00076 0.00003 0.00787 -0.02227 -0.00446 D9 0.01115 0.00011 -0.01305 -0.00528 -0.01465 D10 -0.00075 0.00008 -0.00014 0.00036 0.00064 D11 0.00011 0.00053 -0.00045 0.05146 -0.00067 D12 0.00107 0.00007 0.00054 0.00186 -0.00149 D13 -0.00092 0.00034 0.00023 0.00780 -0.00178 B11 B12 B13 B14 B15 B11 0.31724 B12 0.00486 0.33994 B13 0.01731 0.00781 0.73454 B14 -0.00048 0.00130 0.00655 0.34966 B15 -0.00003 -0.00013 0.00508 0.00333 0.41973 A1 0.00012 0.00022 -0.00023 -0.00003 -0.00002 A2 -0.00015 -0.00020 -0.00099 -0.00007 -0.00004 A3 -0.00261 -0.00043 -0.00161 -0.00021 -0.00030 A4 0.00043 0.00032 -0.00077 -0.00022 -0.00008 A5 -0.00891 -0.00129 0.00587 -0.00054 0.00040 A6 0.00019 -0.00002 -0.00071 -0.00016 0.00002 A7 0.05269 0.00325 0.00624 0.00324 -0.00122 A8 -0.03358 -0.00427 -0.00738 -0.00159 -0.01032 A9 -0.02682 -0.00235 0.00313 0.00034 -0.00144 A10 0.00915 -0.00056 -0.01194 0.00043 -0.00894 A11 0.03455 -0.00381 -0.04196 0.00172 -0.00506 A12 0.06248 -0.02541 0.00566 0.00820 -0.01495 A13 0.00536 -0.00221 0.03982 0.00050 -0.02072 A14 -0.00127 0.00548 0.04178 -0.02335 0.00066 D1 -0.00185 -0.00057 -0.00073 -0.00019 -0.00041 D2 0.00173 0.00063 0.00100 0.00011 0.00010 D3 0.00108 0.00038 -0.00090 0.00039 0.00030 D4 0.00473 -0.00074 0.00104 -0.00032 0.00037 D5 -0.00044 -0.00008 0.00048 -0.00012 0.00046 D6 0.04904 -0.00191 0.01000 0.00200 0.00039 D7 -0.05611 0.00241 -0.00906 -0.00117 -0.00424 D8 0.03456 0.00396 -0.00151 -0.00086 0.00178 D9 -0.00121 -0.00539 0.01735 0.00300 -0.00587 D10 0.00616 -0.00328 -0.00307 0.00063 -0.00142 D11 0.01967 0.00228 0.01146 0.00069 -0.01231 D12 0.00116 -0.00025 0.00013 0.00045 -0.00054 D13 0.00697 -0.00041 0.00078 0.00000 -0.00606 A1 A2 A3 A4 A5 A1 0.26804 A2 0.00077 0.27376 A3 0.00580 0.03342 0.27972 A4 0.11688 0.00123 -0.00091 0.27480 A5 -0.17249 0.19548 -0.07370 0.14660 2.48581 A6 -0.00279 -0.01996 0.00635 0.01787 -0.27125 A7 -0.00063 -0.00025 -0.00779 -0.00019 -0.01191 A8 0.00069 0.02748 0.07606 0.01304 0.02656 A9 0.00019 -0.00782 0.00629 -0.00046 -0.01154 A10 0.00018 0.00741 -0.02327 0.01535 -0.06601 A11 0.00012 -0.00092 0.00017 0.00030 -0.00295 A12 0.00102 -0.00096 -0.00250 0.00001 -0.00961 A13 0.00041 -0.00004 -0.00061 -0.00008 -0.00153 A14 -0.00020 -0.00002 -0.00010 -0.00053 0.00054 D1 0.00408 -0.07844 -0.00393 0.00628 -0.01748 D2 0.00132 0.07702 0.00148 0.00081 0.00429 D3 -0.00459 -0.00206 -0.00272 -0.00617 -0.00106 D4 0.00046 0.09232 -0.02657 -0.00079 0.11360 D5 -0.00518 -0.00076 0.00075 0.00100 0.00931 D6 -0.00010 -0.00214 0.00199 -0.00014 0.00355 D7 -0.00200 -0.02149 0.09360 0.01514 -0.07543 D8 -0.00004 0.00269 -0.00006 -0.00017 -0.00051 D9 -0.00268 0.00426 -0.00472 0.00164 0.00440 D10 -0.00041 0.00006 -0.00092 -0.00027 -0.00028 D11 -0.00060 0.00009 -0.00068 0.00323 -0.01593 D12 -0.00002 0.00024 -0.00183 0.00076 0.00107 D13 -0.00009 -0.00053 -0.00162 -0.00023 0.00337 A6 A7 A8 A9 A10 A6 0.29611 A7 0.00212 3.68797 A8 -0.00203 -3.72962 4.56182 A9 -0.00132 -0.07361 0.05363 0.27001 A10 -0.00017 -0.09833 0.49507 0.04800 0.77946 A11 0.00018 -0.00927 0.00771 -0.01304 -0.00946 A12 -0.00130 0.04680 0.03949 0.00773 0.05822 A13 -0.00001 0.00633 -0.00654 0.00029 -0.00010 A14 -0.00026 -0.00352 0.01616 0.00010 0.01017 D1 0.00027 -0.00826 0.06518 0.00387 -0.01490 D2 0.00035 0.00675 -0.05637 -0.00408 0.01501 D3 0.00089 -0.00313 0.04402 0.00075 0.03991 D4 -0.01027 0.00025 -0.00893 -0.03311 -0.01639 D5 -0.00648 0.00038 -0.00937 0.00070 -0.00318 D6 -0.00182 -0.01910 0.02290 0.09033 -0.10805 D7 -0.00071 0.01843 0.16532 -0.06198 0.24999 D8 0.00057 -0.13756 0.14534 -0.01216 -0.06889 D9 0.00041 0.15494 -0.24516 0.07389 -0.09022 D10 0.00002 -0.00395 0.00692 -0.00496 0.00699 D11 -0.00026 -0.00905 0.17858 -0.00089 0.17176 D12 0.00029 -0.00532 0.00438 0.00244 0.01757 D13 0.00008 -0.00398 0.03706 0.00306 0.03859 A11 A12 A13 A14 D1 A11 0.29489 A12 0.15212 0.40418 A13 0.00268 0.02456 0.27107 A14 -0.01801 -0.01300 0.11859 0.27561 D1 -0.00144 -0.00062 -0.00026 0.00044 0.15412 D2 0.00128 0.00038 0.00034 -0.00002 -0.12603 D3 -0.00001 -0.00105 -0.00015 -0.00020 -0.00972 D4 0.00021 0.00170 0.00030 0.00029 -0.07632 D5 0.00010 -0.00085 0.00038 0.00025 0.01716 D6 -0.00655 0.03526 0.00644 0.00043 -0.00040 D7 0.00564 -0.02328 -0.00778 0.00091 0.07845 D8 0.01612 -0.00028 0.00037 0.00138 0.00147 D9 -0.02317 0.02733 0.00158 -0.00051 0.00074 D10 0.01365 0.01430 0.00017 0.00032 -0.00020 D11 -0.00803 0.05282 -0.00202 0.01196 0.00182 D12 0.00354 0.00046 -0.00379 -0.00047 -0.00081 D13 0.00478 0.01468 0.00073 0.00369 -0.00111 D2 D3 D4 D5 D6 D2 0.12560 D3 0.00004 0.13820 D4 0.05687 -0.13168 0.40704 D5 -0.00015 0.04870 -0.06895 0.09483 D6 0.00030 -0.00024 0.00064 0.00078 0.49071 D7 -0.07771 0.04393 -0.27101 -0.00279 -0.49437 D8 -0.00140 -0.00043 -0.00112 0.00000 0.15755 D9 -0.00065 0.01375 -0.01676 -0.00110 0.18240 D10 0.00024 -0.00069 0.00143 -0.00064 -0.00137 D11 -0.00141 0.01643 -0.01691 -0.00198 0.00256 D12 0.00119 -0.00029 0.00146 -0.00017 -0.00622 D13 0.00099 -0.00041 0.00103 0.00057 -0.00217 D7 D8 D9 D10 D11 D7 0.87444 D8 -0.15530 0.24092 D9 -0.16190 -0.12521 0.28745 D10 0.00309 0.00202 -0.00160 0.10200 D11 0.07650 0.00505 0.01465 -0.09611 0.22336 D12 0.00501 -0.00197 -0.00161 -0.03205 0.03238 D13 0.01435 -0.00089 0.01086 -0.04241 0.07887 D12 D13 D12 0.08934 D13 -0.01456 0.09896 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 116.29652 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68280 0.00273 0.00470 0.00039 0.00509 4.68789 B2 2.08248 -0.01158 -0.05201 0.00107 -0.05093 2.03154 B3 2.05620 -0.00151 -0.00836 0.00014 -0.00822 2.04798 B4 2.04569 0.00030 0.00249 -0.00001 0.00247 2.04817 B5 2.01063 0.00393 0.01344 -0.00018 0.01326 2.02389 B6 2.48630 -0.00161 0.00246 -0.00009 0.00236 2.48866 B7 2.07276 -0.00863 -0.03896 0.00076 -0.03819 2.03456 B8 4.12076 0.00184 0.00613 -0.00063 0.00550 4.12625 B9 2.98582 0.00226 -0.00300 -0.00063 -0.00363 2.98219 B10 2.06261 -0.00297 -0.01465 0.00026 -0.01439 2.04822 B11 2.84231 0.00107 0.00100 0.00013 0.00112 2.84344 B12 2.07526 -0.00910 -0.04142 0.00082 -0.04061 2.03465 B13 2.48674 0.00032 0.00203 -0.00009 0.00194 2.48868 B14 2.06844 -0.00890 -0.03814 0.00074 -0.03740 2.03104 B15 2.01108 0.00375 0.01299 -0.00017 0.01282 2.02390 A1 2.65494 -0.00016 0.00153 -0.00004 0.00148 2.65643 A2 1.56039 -0.00071 0.00108 -0.00042 0.00066 1.56105 A3 2.36118 -0.00048 -0.00066 -0.00079 -0.00145 2.35973 A4 1.60033 0.00006 -0.00219 0.00005 -0.00214 1.59819 A5 0.53492 -0.00324 -0.00079 -0.00013 -0.00093 0.53399 A6 2.09372 -0.00003 -0.00130 0.00001 -0.00129 2.09242 A7 2.39617 0.00262 0.00229 0.00044 0.00273 2.39890 A8 1.90941 0.01021 0.00016 0.00040 0.00056 1.90997 A9 1.89370 -0.00027 0.00023 0.00011 0.00034 1.89404 A10 1.90905 0.01095 0.00050 0.00039 0.00089 1.90995 A11 2.03555 0.00003 0.00087 -0.00011 0.00076 2.03631 A12 2.14500 0.00315 0.00056 0.00030 0.00086 2.14586 A13 2.12963 -0.00015 0.00085 -0.00007 0.00078 2.13041 A14 2.13029 -0.00008 -0.00211 0.00001 -0.00210 2.12819 D1 2.76967 -0.00108 -0.00588 -0.00146 -0.00734 2.76232 D2 0.75293 0.00107 -0.00589 -0.00050 -0.00639 0.74653 D3 -0.49726 0.00104 -0.00477 -0.00029 -0.00506 -0.50232 D4 2.52568 0.00184 -0.00251 0.00127 -0.00124 2.52443 D5 2.99357 0.00011 0.00149 0.00159 0.00308 2.99665 D6 1.41119 0.00400 -0.00518 0.00238 -0.00280 1.40839 D7 1.42062 0.00538 -0.00223 0.00174 -0.00049 1.42013 D8 1.10676 -0.00199 0.00412 -0.00089 0.00323 1.10999 D9 -1.00341 -0.00801 0.00298 -0.00097 0.00201 -1.00141 D10 -1.57775 0.00135 -0.00329 0.00019 -0.00310 -1.58085 D11 1.42023 0.00734 -0.00183 0.00173 -0.00010 1.42013 D12 -3.00836 -0.00108 -0.00177 -0.00147 -0.00325 -3.01160 D13 0.14006 -0.00028 -0.00285 -0.00184 -0.00468 0.13538 Item Value Threshold Pt 42 Converged? Maximum Force 0.011577 0.000450 NO RMS Force 0.004526 0.000300 NO Maximum Displacement 0.050934 0.001800 NO RMS Displacement 0.013822 0.001200 NO Predicted change in energy=-1.356348D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.480723( 1) 3 3 H 2 1.075047( 2) 1 152.202( 16) 4 4 H 1 1.083745( 3) 2 89.441( 17) 3 158.269( 30) 0 5 5 H 1 1.083844( 4) 2 135.203( 18) 3 42.773( 31) 0 6 6 H 2 1.070996( 5) 1 91.570( 19) 4 -28.781( 32) 0 7 7 C 2 1.316944( 6) 1 30.595( 20) 4 144.639( 33) 0 8 8 H 7 1.076645( 7) 2 119.887( 21) 1 171.695( 34) 0 9 9 H 1 2.183520( 8) 7 137.447( 22) 2 80.695( 35) 0 10 10 C 1 1.578106( 9) 7 109.433( 23) 2 81.367( 36) 0 11 11 H 10 1.083871( 10) 1 108.520( 24) 7 63.598( 37) 0 12 12 C 10 1.504682( 11) 1 109.432( 25) 7 -57.376( 38) 0 13 13 H 12 1.076693( 12) 10 116.672( 26) 1 -90.576( 39) 0 14 14 C 12 1.316951( 13) 10 122.949( 27) 1 81.368( 40) 0 15 15 H 14 1.074782( 14) 12 122.063( 28) 10 -172.552( 41) 0 16 16 H 14 1.071004( 15) 12 121.937( 29) 10 7.757( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.480723 3 1 0 0.501354 0.000000 3.431707 4 1 0 -1.006681 -0.401229 0.010566 5 1 0 0.560575 -0.518612 -0.769100 6 1 0 -1.062499 0.131404 2.510061 7 6 0 0.651409 -0.157956 1.347120 8 1 0 1.721237 -0.278636 1.355446 9 1 0 -0.560701 1.635413 -1.333716 10 6 0 -0.074930 1.532151 -0.370563 11 1 0 0.935299 1.914338 -0.460820 12 6 0 -0.830646 2.269992 0.701142 13 1 0 -1.895091 2.360454 0.566827 14 6 0 -0.276838 2.654973 1.832268 15 1 0 -0.853574 3.075570 2.635779 16 1 0 0.776995 2.571809 2.004222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480723 0.000000 3 H 3.468136 1.075047 0.000000 4 H 1.083745 2.697418 3.760234 0.000000 5 H 1.083844 3.338345 4.233113 1.754409 0.000000 6 H 2.728842 1.070996 1.819982 2.556225 3.716152 7 C 1.504665 1.316944 2.095941 2.143554 2.148653 8 H 2.208513 2.075221 2.424172 3.043891 2.432781 9 H 2.183520 4.187948 5.148961 2.480706 2.493166 10 C 1.578106 3.237736 4.139668 2.179765 2.183650 11 H 2.179869 3.632100 4.359446 3.058651 2.480867 12 C 2.516830 3.001624 3.792502 2.764652 3.445782 13 H 3.079676 3.581356 4.418397 2.953911 4.012981 14 C 3.237704 2.747001 3.195727 3.632030 4.188081 15 H 4.139451 3.195585 3.453761 4.359279 5.148900 16 H 3.351839 2.728548 2.954301 3.999389 4.157987 6 7 8 9 10 6 H 0.000000 7 C 2.091326 0.000000 8 H 3.041456 1.076645 0.000000 9 H 4.157941 3.445615 4.012782 0.000000 10 C 3.351922 2.516837 3.079655 1.083651 0.000000 11 H 3.999523 2.764714 2.953922 1.754355 1.083871 12 C 2.810605 2.916969 3.665477 2.148536 1.504682 13 H 3.072138 3.665503 4.545827 2.432765 2.208568 14 C 2.728565 3.001597 3.581303 3.338194 2.480719 15 H 2.954246 3.792270 4.418100 4.232815 3.467928 16 H 3.097610 2.810546 3.072058 3.715925 2.728786 11 12 13 14 15 11 H 0.000000 12 C 2.143643 0.000000 13 H 3.044041 1.076693 0.000000 14 C 2.697419 1.316951 2.075289 0.000000 15 H 3.759981 2.095783 2.424193 1.074782 0.000000 16 H 2.556122 2.091320 3.041516 1.071004 1.819725 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.202 C2-C1-H4= 89.4414 C2-C1-H5=135.2027 H4-C1-H5=108.0713 C1-C2-H6= 91.5697 H3-C2-H6=116.0033 C1-C2-C7= 30.5953 H3-C2-C7=122.0575 H6-C2-C7=121.9385 C2-C7-H8=119.8871 C2-C1-H9=127.6481 H4-C1-H9= 92.563 H5-C1-H9= 93.3114 C2-C1-C10=103.5807 H4-C1-C10=108.5195 H5-C1-C10=108.8137 H9-C1-C10= 28.0193 C1-C10-H11=108.5205 C1-C10-C12=109.4318 H11-C10-C12=110.7641 C10-C12-H13=116.6717 C10-C12-C14=122.9488 H13-C12-C14=119.8891 C12-C14-H15=122.0634 C12-C14-H16=121.9366 H15-C14-H16=115.9994 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760072 1.217626 -0.211619 2 6 0 1.341056 -1.192590 -0.297086 3 1 0 1.720896 -2.095537 0.145785 4 1 0 0.816308 1.258657 -1.293127 5 1 0 1.232904 2.109183 0.183695 6 1 0 0.894018 -1.296230 -1.264788 7 6 0 1.425079 -0.027109 0.310315 8 1 0 1.873365 0.037746 1.287044 9 1 0 -1.233058 2.108920 -0.183599 10 6 0 -0.760221 1.217555 0.211613 11 1 0 -0.816485 1.258535 1.293247 12 6 0 -1.425092 -0.027260 -0.310353 13 1 0 -1.873389 0.037558 -1.287131 14 6 0 -1.340920 -1.192725 0.297073 15 1 0 -1.720554 -2.095557 -0.145566 16 1 0 -0.893850 -1.296257 1.264781 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6082591 3.6001674 2.3078630 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7719835233 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.676701171 A.U. after 10 cycles Convg = 0.8899D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.24D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001167959 0.001208036 0.001166876 2 6 0.003607995 -0.012818803 0.003148174 3 1 0.000034658 -0.001915919 -0.000526825 4 1 -0.000015454 0.000239667 0.000232121 5 1 -0.000254185 -0.000019045 0.000003751 6 1 0.000086769 -0.000772989 0.000431501 7 6 0.001560988 -0.002994592 0.000085658 8 1 -0.000494156 -0.000370107 -0.000214572 9 1 0.000193509 0.000035678 -0.000103050 10 6 0.001177006 -0.000503678 0.001789980 11 1 -0.000089246 -0.000141175 0.000325211 12 6 -0.001519186 0.002677935 -0.001406350 13 1 0.000550780 0.000241945 -0.000312159 14 6 -0.003493596 0.012710123 -0.003441989 15 1 -0.000069371 0.001542210 -0.001196301 16 1 -0.000108551 0.000880715 0.000017972 ------------------------------------------------------------------- Cartesian Forces: Max 0.012818803 RMS 0.002941569 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009558( 1) 3 H 2 -0.000450( 2) 1 -0.000561( 16) 4 H 1 -0.000072( 3) 2 -0.000477( 17) 3 -0.002084( 30) 0 5 H 1 -0.000125( 4) 2 0.000247( 18) 3 0.000269( 31) 0 6 H 2 -0.000169( 5) 1 0.000883( 19) 4 0.001530( 32) 0 7 C 2 -0.011454( 6) 1 -0.016829( 20) 4 0.001022( 33) 0 8 H 7 -0.000451( 7) 2 0.000492( 21) 1 0.000717( 34) 0 9 H 1 0.000040( 8) 7 -0.000105( 22) 2 0.000606( 35) 0 10 C 1 0.018062( 9) 7 0.077073( 23) 2 0.028554( 36) 0 11 H 10 -0.000160( 10) 1 -0.000342( 24) 7 -0.000550( 37) 0 12 C 10 0.006668( 11) 1 0.076877( 25) 7 -0.018700( 38) 0 13 H 12 -0.000485( 12) 10 -0.000370( 26) 1 -0.000794( 39) 0 14 C 12 -0.001089( 13) 10 0.021717( 27) 1 0.030792( 40) 0 15 H 14 -0.000254( 14) 12 -0.001129( 28) 10 -0.003193( 41) 0 16 H 14 -0.000172( 15) 12 0.000759( 29) 10 0.001349( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.077072838 RMS 0.019110505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 16 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28486 B2 0.00100 0.39287 B3 0.00150 -0.00009 0.37144 B4 0.00691 0.00028 0.00406 0.37156 B5 -0.00184 0.00327 0.00067 -0.00015 0.40323 B6 -0.18114 0.00371 0.00426 -0.00720 0.00882 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00082 0.00010 0.00043 0.00059 0.00010 B9 0.02862 0.00051 0.00575 0.00500 -0.00305 B10 0.00001 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00528 0.00007 0.00018 -0.00066 0.00067 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00328 -0.00018 0.00035 -0.00008 0.00158 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00070 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00883 0.00078 0.00094 0.00108 -0.02129 A2 0.00964 -0.00093 -0.00364 -0.01618 0.00222 A3 0.07964 0.00215 -0.00687 0.00072 -0.00016 A4 0.00007 -0.02267 0.00137 -0.00060 -0.00063 A5 0.42602 -0.03504 0.02891 -0.00787 0.03619 A6 -0.00663 -0.00181 -0.00398 0.00118 0.00528 A7 -0.00692 -0.00027 0.00305 0.00282 -0.00052 A8 0.07072 0.00163 -0.01160 -0.01220 -0.00743 A9 -0.00200 0.00014 0.00397 -0.00065 -0.00024 A10 0.02811 0.00196 -0.00313 0.00569 -0.01155 A11 0.00021 0.00014 0.00109 -0.00012 0.00004 A12 -0.00071 0.00057 -0.00004 0.00035 0.00081 A13 0.00016 -0.00005 0.00006 0.00003 -0.00011 A14 0.00030 -0.00023 -0.00023 0.00004 -0.00010 D1 -0.00348 0.00038 0.01377 0.00396 -0.00213 D2 0.00436 -0.00010 -0.01454 -0.00415 0.00040 D3 0.00981 0.00162 -0.00219 -0.00054 -0.00725 D4 -0.00508 -0.00211 -0.00758 0.01105 0.01032 D5 -0.00305 -0.00037 -0.00016 0.00057 0.00075 D6 -0.00011 -0.00006 -0.00063 -0.00003 -0.00016 D7 0.04507 0.00186 0.01332 -0.01422 -0.01465 D8 -0.00147 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00065 0.00069 -0.00158 0.00062 -0.00451 D10 0.00045 0.00014 -0.00057 0.00025 -0.00050 D11 0.00081 0.00081 -0.00099 -0.00034 -0.00302 D12 -0.00044 -0.00015 0.00001 0.00038 -0.00059 D13 0.00061 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85535 B7 0.01251 0.38685 B8 -0.00006 0.00037 0.22522 B9 -0.02959 0.00032 -0.10921 0.34023 B10 0.00054 0.00040 -0.00040 0.00912 0.37116 B11 0.00724 -0.00020 -0.00549 0.03977 0.00498 B12 -0.00012 -0.00005 0.00090 0.00035 -0.00028 B13 -0.00220 -0.00003 -0.00040 -0.00525 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00103 0.00006 0.00006 -0.00310 0.00067 A1 0.02896 -0.00217 0.00009 -0.00043 0.00006 A2 0.02756 0.00451 0.00046 -0.01015 -0.00032 A3 -0.09255 -0.00109 0.00197 -0.03031 0.00005 A4 0.04072 0.00535 0.00011 0.00463 -0.00022 A5 -0.14364 0.05038 0.00012 0.01909 0.00166 A6 0.01381 0.00450 -0.00040 0.00019 -0.00100 A7 0.00145 -0.00112 0.63576 -0.19834 0.02532 A8 -0.06773 0.00254 -0.61809 0.32206 -0.03050 A9 0.00027 0.00091 0.00360 0.03104 -0.00300 A10 -0.03037 -0.00014 0.00677 0.17009 -0.00884 A11 0.00010 0.00001 0.00054 -0.00117 0.00392 A12 0.00129 0.00061 -0.00257 0.03991 -0.00479 A13 -0.00035 0.00024 -0.00002 0.00093 0.00069 A14 -0.00082 0.00029 0.00003 0.00364 0.00152 D1 0.00331 0.00039 0.00228 -0.02174 0.00048 D2 -0.00110 -0.00066 -0.00165 0.02263 -0.00047 D3 -0.01063 -0.00083 0.00100 0.00858 0.00013 D4 0.02205 0.00165 0.00008 -0.03289 -0.00463 D5 0.00156 0.00262 -0.00042 -0.00016 0.00067 D6 -0.00009 0.00041 -0.01936 0.01289 -0.02670 D7 -0.04660 -0.00076 0.01893 0.04330 0.02929 D8 0.00078 0.00003 0.00748 -0.02212 -0.00428 D9 0.01080 0.00013 -0.01270 -0.00524 -0.01451 D10 -0.00077 0.00008 -0.00013 0.00031 0.00064 D11 -0.00010 0.00054 -0.00046 0.05181 -0.00064 D12 0.00105 0.00006 0.00054 0.00186 -0.00150 D13 -0.00094 0.00035 0.00022 0.00796 -0.00177 B11 B12 B13 B14 B15 B11 0.31669 B12 0.00465 0.38674 B13 0.01720 0.00743 0.73094 B14 -0.00046 0.00126 0.00611 0.39349 B15 -0.00002 -0.00014 0.00537 0.00327 0.40321 A1 0.00012 0.00022 -0.00021 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00100 -0.00007 -0.00004 A3 -0.00261 -0.00044 -0.00163 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00075 -0.00020 -0.00009 A5 -0.00880 -0.00124 0.00579 -0.00058 0.00038 A6 0.00020 -0.00002 -0.00072 -0.00016 0.00003 A7 0.05284 0.00316 0.00639 0.00319 -0.00118 A8 -0.03330 -0.00419 -0.00745 -0.00142 -0.01048 A9 -0.02705 -0.00227 0.00318 0.00033 -0.00146 A10 0.00894 -0.00043 -0.01194 0.00053 -0.00903 A11 0.03544 -0.00405 -0.04245 0.00174 -0.00511 A12 0.06190 -0.02508 0.00486 0.00816 -0.01504 A13 0.00537 -0.00223 0.04018 0.00085 -0.02161 A14 -0.00127 0.00540 0.04167 -0.02272 -0.00014 D1 -0.00187 -0.00056 -0.00075 -0.00019 -0.00043 D2 0.00175 0.00061 0.00101 0.00010 0.00011 D3 0.00105 0.00039 -0.00094 0.00038 0.00029 D4 0.00477 -0.00073 0.00109 -0.00032 0.00040 D5 -0.00045 -0.00008 0.00049 -0.00012 0.00048 D6 0.04807 -0.00200 0.00991 0.00192 0.00040 D7 -0.05506 0.00250 -0.00909 -0.00106 -0.00436 D8 0.03471 0.00387 -0.00158 -0.00083 0.00182 D9 -0.00156 -0.00533 0.01738 0.00290 -0.00606 D10 0.00622 -0.00322 -0.00299 0.00060 -0.00141 D11 0.01991 0.00219 0.01141 0.00076 -0.01257 D12 0.00119 -0.00023 0.00017 0.00043 -0.00055 D13 0.00705 -0.00039 0.00097 0.00005 -0.00618 A1 A2 A3 A4 A5 A1 0.26965 A2 0.00075 0.27400 A3 0.00582 0.03342 0.27981 A4 0.11808 0.00119 -0.00091 0.27653 A5 -0.17339 0.19666 -0.07502 0.14729 2.49833 A6 -0.00344 -0.02004 0.00653 0.01813 -0.27364 A7 -0.00064 -0.00023 -0.00774 -0.00018 -0.01218 A8 0.00070 0.02783 0.07601 0.01312 0.02679 A9 0.00018 -0.00785 0.00634 -0.00045 -0.01146 A10 0.00010 0.00739 -0.02327 0.01563 -0.06627 A11 0.00012 -0.00092 0.00014 0.00030 -0.00299 A12 0.00104 -0.00098 -0.00251 0.00002 -0.00933 A13 0.00043 -0.00004 -0.00062 -0.00007 -0.00154 A14 -0.00019 -0.00002 -0.00010 -0.00051 0.00059 D1 0.00405 -0.07869 -0.00372 0.00617 -0.01711 D2 0.00133 0.07725 0.00127 0.00080 0.00415 D3 -0.00461 -0.00215 -0.00276 -0.00588 -0.00134 D4 0.00049 0.09270 -0.02681 -0.00098 0.11386 D5 -0.00507 -0.00072 0.00076 0.00091 0.00924 D6 -0.00010 -0.00215 0.00200 -0.00014 0.00373 D7 -0.00209 -0.02163 0.09370 0.01534 -0.07670 D8 -0.00004 0.00271 -0.00007 -0.00017 -0.00047 D9 -0.00276 0.00430 -0.00475 0.00164 0.00362 D10 -0.00043 0.00007 -0.00092 -0.00029 -0.00033 D11 -0.00066 0.00010 -0.00070 0.00323 -0.01605 D12 -0.00003 0.00024 -0.00184 0.00076 0.00112 D13 -0.00010 -0.00053 -0.00163 -0.00024 0.00331 A6 A7 A8 A9 A10 A6 0.29786 A7 0.00216 3.57567 A8 -0.00219 -3.61724 4.45132 A9 -0.00132 -0.07349 0.05371 0.27100 A10 -0.00016 -0.09888 0.49794 0.04826 0.78107 A11 0.00018 -0.00911 0.00751 -0.01302 -0.00932 A12 -0.00131 0.04702 0.04014 0.00796 0.05834 A13 0.00000 0.00644 -0.00672 0.00031 -0.00015 A14 -0.00026 -0.00349 0.01646 0.00013 0.01034 D1 0.00016 -0.00820 0.06528 0.00392 -0.01494 D2 0.00042 0.00672 -0.05641 -0.00415 0.01509 D3 0.00090 -0.00313 0.04484 0.00073 0.04059 D4 -0.01008 0.00017 -0.00953 -0.03320 -0.01702 D5 -0.00634 0.00036 -0.00951 0.00072 -0.00323 D6 -0.00183 -0.02659 0.03185 0.09009 -0.10689 D7 -0.00068 0.02594 0.15790 -0.06167 0.25046 D8 0.00057 -0.13739 0.14554 -0.01215 -0.06894 D9 0.00047 0.15628 -0.24492 0.07393 -0.08904 D10 0.00003 -0.00386 0.00685 -0.00488 0.00720 D11 -0.00024 -0.00897 0.18021 -0.00095 0.17323 D12 0.00030 -0.00536 0.00445 0.00247 0.01778 D13 0.00009 -0.00399 0.03766 0.00309 0.03932 A11 A12 A13 A14 D1 A11 0.29679 A12 0.15317 0.40442 A13 0.00324 0.02535 0.27209 A14 -0.01824 -0.01331 0.11927 0.27673 D1 -0.00148 -0.00061 -0.00026 0.00044 0.15481 D2 0.00131 0.00036 0.00034 -0.00002 -0.12665 D3 -0.00002 -0.00106 -0.00015 -0.00021 -0.00997 D4 0.00026 0.00174 0.00031 0.00030 -0.07636 D5 0.00010 -0.00088 0.00040 0.00027 0.01725 D6 -0.00667 0.03480 0.00642 0.00043 -0.00039 D7 0.00569 -0.02260 -0.00783 0.00095 0.07862 D8 0.01619 -0.00064 0.00037 0.00134 0.00148 D9 -0.02343 0.02843 0.00154 -0.00044 0.00071 D10 0.01337 0.01420 0.00022 0.00032 -0.00020 D11 -0.00786 0.05401 -0.00220 0.01223 0.00186 D12 0.00348 0.00057 -0.00362 -0.00043 -0.00080 D13 0.00468 0.01501 0.00052 0.00387 -0.00112 D2 D3 D4 D5 D6 D2 0.12622 D3 0.00002 0.13887 D4 0.05710 -0.13209 0.40796 D5 -0.00016 0.04889 -0.06921 0.09557 D6 0.00029 -0.00024 0.00069 0.00076 0.49981 D7 -0.07791 0.04446 -0.27215 -0.00274 -0.50350 D8 -0.00140 -0.00043 -0.00111 0.00000 0.15704 D9 -0.00063 0.01372 -0.01663 -0.00104 0.18057 D10 0.00025 -0.00071 0.00149 -0.00064 -0.00132 D11 -0.00140 0.01648 -0.01696 -0.00198 0.00256 D12 0.00119 -0.00029 0.00146 -0.00018 -0.00618 D13 0.00100 -0.00048 0.00112 0.00060 -0.00219 D7 D8 D9 D10 D11 D7 0.88516 D8 -0.15479 0.24092 D9 -0.15991 -0.12505 0.28590 D10 0.00301 0.00193 -0.00156 0.10272 D11 0.07697 0.00508 0.01494 -0.09693 0.22535 D12 0.00501 -0.00203 -0.00156 -0.03219 0.03248 D13 0.01437 -0.00097 0.01092 -0.04256 0.07949 D12 D13 D12 0.08959 D13 -0.01479 0.09965 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 104.25673 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68789 0.00006 -0.00054 0.00155 0.00101 4.68889 B2 2.03154 -0.00077 0.00068 -0.00254 -0.00186 2.02969 B3 2.04798 -0.00012 0.00012 -0.00041 -0.00029 2.04769 B4 2.04817 0.00003 -0.00007 0.00021 0.00014 2.04831 B5 2.02389 0.00022 -0.00024 0.00080 0.00056 2.02445 B6 2.48866 0.00003 0.00001 0.00003 0.00003 2.48870 B7 2.03456 -0.00057 0.00053 -0.00190 -0.00138 2.03318 B8 4.12625 0.00011 0.00044 -0.00115 -0.00071 4.12554 B9 2.98219 -0.00006 0.00071 -0.00196 -0.00124 2.98094 B10 2.04822 -0.00021 0.00021 -0.00073 -0.00052 2.04770 B11 2.84344 0.00000 -0.00017 0.00051 0.00034 2.84377 B12 2.03465 -0.00061 0.00056 -0.00203 -0.00147 2.03318 B13 2.48868 0.00003 0.00001 0.00000 0.00001 2.48869 B14 2.03104 -0.00057 0.00052 -0.00188 -0.00136 2.02968 B15 2.02390 0.00021 -0.00024 0.00078 0.00055 2.02445 A1 2.65643 0.00002 -0.00001 0.00004 0.00003 2.65645 A2 1.56105 0.00001 0.00040 -0.00113 -0.00073 1.56031 A3 2.35973 -0.00001 0.00082 -0.00232 -0.00150 2.35824 A4 1.59819 -0.00002 0.00003 -0.00012 -0.00009 1.59810 A5 0.53399 -0.00001 0.00015 -0.00041 -0.00026 0.53373 A6 2.09242 -0.00001 0.00003 -0.00008 -0.00005 2.09237 A7 2.39890 0.00011 -0.00051 0.00145 0.00094 2.39984 A8 1.90997 -0.00004 -0.00040 0.00111 0.00071 1.91067 A9 1.89404 0.00001 -0.00012 0.00037 0.00025 1.89429 A10 1.90995 0.00002 -0.00041 0.00113 0.00072 1.91067 A11 2.03631 0.00001 0.00008 -0.00019 -0.00011 2.03619 A12 2.14586 0.00001 -0.00030 0.00080 0.00050 2.14636 A13 2.13041 0.00001 0.00004 -0.00011 -0.00007 2.13034 A14 2.12819 -0.00002 0.00006 -0.00018 -0.00012 2.12808 D1 2.76232 -0.00001 0.00162 -0.00441 -0.00279 2.75953 D2 0.74653 -0.00001 0.00064 -0.00166 -0.00102 0.74552 D3 -0.50232 -0.00003 0.00041 -0.00107 -0.00066 -0.50298 D4 2.52443 0.00001 -0.00124 0.00354 0.00230 2.52673 D5 2.99665 0.00001 -0.00165 0.00462 0.00297 2.99961 D6 1.40839 -0.00001 -0.00232 0.00667 0.00435 1.41274 D7 1.42013 0.00001 -0.00173 0.00495 0.00322 1.42335 D8 1.10999 0.00002 0.00083 -0.00245 -0.00162 1.10836 D9 -1.00141 0.00003 0.00095 -0.00284 -0.00189 -1.00329 D10 -1.58085 0.00000 -0.00013 0.00048 0.00035 -1.58050 D11 1.42013 0.00001 -0.00174 0.00497 0.00324 1.42337 D12 -3.01160 -0.00002 0.00155 -0.00431 -0.00277 -3.01437 D13 0.13538 -0.00002 0.00195 -0.00547 -0.00352 0.13186 Item Value Threshold Pt 42 Converged? Maximum Force 0.000774 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.004352 0.001800 NO RMS Displacement 0.001604 0.001200 NO Predicted change in energy=-5.887080D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.481255( 1) 3 3 H 2 1.074064( 2) 1 152.204( 16) 4 4 H 1 1.083590( 3) 2 89.399( 17) 3 158.110( 30) 0 5 5 H 1 1.083918( 4) 2 135.117( 18) 3 42.715( 31) 0 6 6 H 2 1.071293( 5) 1 91.565( 19) 4 -28.819( 32) 0 7 7 C 2 1.316961( 6) 1 30.580( 20) 4 144.771( 33) 0 8 8 H 7 1.075915( 7) 2 119.884( 21) 1 171.865( 34) 0 9 9 H 1 2.183143( 8) 7 137.501( 22) 2 80.944( 35) 0 10 10 C 1 1.577448( 9) 7 109.474( 23) 2 81.552( 36) 0 11 11 H 10 1.083597( 10) 1 108.535( 24) 7 63.505( 37) 0 12 12 C 10 1.504861( 11) 1 109.473( 25) 7 -57.484( 38) 0 13 13 H 12 1.075915( 12) 10 116.665( 26) 1 -90.556( 39) 0 14 14 C 12 1.316959( 13) 10 122.978( 27) 1 81.553( 40) 0 15 15 H 14 1.074062( 14) 12 122.059( 28) 10 -172.711( 41) 0 16 16 H 14 1.071293( 15) 12 121.930( 29) 10 7.555( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.481255 3 1 0 0.500869 0.000000 3.431383 4 1 0 -1.005407 -0.403976 0.011360 5 1 0 0.561984 -0.518858 -0.768009 6 1 0 -1.063073 0.129180 2.510506 7 6 0 0.651925 -0.154571 1.347461 8 1 0 1.721329 -0.272465 1.355757 9 1 0 -0.563541 1.630503 -1.337907 10 6 0 -0.078800 1.530540 -0.373602 11 1 0 0.930094 1.915623 -0.463192 12 6 0 -0.838496 2.269290 0.694910 13 1 0 -1.902192 2.356209 0.558570 14 6 0 -0.287450 2.662045 1.824720 15 1 0 -0.866224 3.085199 2.624452 16 1 0 0.766557 2.582039 1.998896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.481255 0.000000 3 H 3.467746 1.074064 0.000000 4 H 1.083590 2.697113 3.758806 0.000000 5 H 1.083918 3.338077 4.231766 1.754231 0.000000 6 H 2.729369 1.071293 1.819510 2.556034 3.716104 7 C 1.504842 1.316961 2.095099 2.143389 2.148490 8 H 2.208006 2.074598 2.423218 3.042990 2.432113 9 H 2.183143 4.190718 5.151469 2.480901 2.492257 10 C 1.577448 3.240212 4.142038 2.179254 2.183162 11 H 2.179274 3.633793 4.361371 3.058088 2.480951 12 C 2.517072 3.007288 3.798929 2.764317 3.446048 13 H 3.079295 3.587028 4.424870 2.953351 4.012230 14 C 3.240172 2.756837 3.207693 3.633762 4.190696 15 H 4.142046 3.207695 3.469659 4.361418 5.151485 16 H 3.354120 2.736276 2.964715 4.000805 4.160911 6 7 8 9 10 6 H 0.000000 7 C 2.091508 0.000000 8 H 3.040997 1.075915 0.000000 9 H 4.160983 3.446019 4.012200 0.000000 10 C 3.354204 2.517065 3.079282 1.083905 0.000000 11 H 4.000871 2.764335 2.953364 1.754242 1.083597 12 C 2.815475 2.919295 3.667417 2.148486 1.504861 13 H 3.077959 3.667407 4.547014 2.432131 2.208038 14 C 2.736293 3.007246 3.586987 3.338041 2.481221 15 H 2.964757 3.798894 4.424809 4.231790 3.467756 16 H 3.102549 2.815412 3.077891 3.716024 2.729290 11 12 13 14 15 11 H 0.000000 12 C 2.143406 0.000000 13 H 3.043017 1.075915 0.000000 14 C 2.697054 1.316959 2.074624 0.000000 15 H 3.758751 2.095140 2.423329 1.074062 0.000000 16 H 2.555921 2.091503 3.041012 1.071293 1.819468 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2036 C2-C1-H4= 89.3993 C2-C1-H5=135.117 H4-C1-H5=108.0612 C1-C2-H6= 91.5646 H3-C2-H6=116.0145 C1-C2-C7= 30.5803 H3-C2-C7=122.0549 H6-C2-C7=121.9301 C2-C7-H8=119.8842 C2-C1-H9=127.7948 H4-C1-H9= 92.5996 H5-C1-H9= 93.2748 C2-C1-C10=103.7001 H4-C1-C10=108.5335 H5-C1-C10=108.8167 H9-C1-C10= 28.0314 C1-C10-H11=108.5347 C1-C10-C12=109.4731 H11-C10-C12=110.7489 C10-C12-H13=116.6653 C10-C12-C14=122.9776 H13-C12-C14=119.8869 C12-C14-H15=122.0593 C12-C14-H16=121.9298 H15-C14-H16=116.0104 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759784 1.217036 0.211495 2 6 0 -1.346165 -1.192429 0.296700 3 1 0 -1.728824 -2.093375 -0.145432 4 1 0 -0.816305 1.257334 1.292859 5 1 0 -1.232509 2.109016 -0.183196 6 1 0 -0.898760 -1.297212 1.264439 7 6 0 -1.426075 -0.026904 -0.311208 8 1 0 -1.873980 0.039043 -1.287233 9 1 0 1.232670 2.108910 0.183181 10 6 0 0.759890 1.216975 -0.211510 11 1 0 0.816436 1.257232 -1.292881 12 6 0 1.426088 -0.027016 0.311244 13 1 0 1.873986 0.038897 1.287275 14 6 0 1.346051 -1.192510 -0.296702 15 1 0 1.728632 -2.093546 0.145311 16 1 0 0.898623 -1.297209 -1.264439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6108244 3.5882526 2.3036852 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6871720906 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.677054812 A.U. after 13 cycles Convg = 0.2161D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.42D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001052553 0.001162102 0.001172133 2 6 0.003125519 -0.012487921 0.002416983 3 1 0.000374241 -0.001863002 0.000110109 4 1 -0.000124053 0.000197018 0.000234972 5 1 -0.000270329 -0.000005626 0.000024199 6 1 0.000271519 -0.000793269 0.000411413 7 6 0.000975682 -0.002927850 0.000136614 8 1 0.000045215 -0.000421762 -0.000212416 9 1 0.000266386 0.000023167 0.000032314 10 6 0.000922170 -0.000476097 0.001667303 11 1 0.000094341 -0.000067875 0.000307977 12 6 -0.000911544 0.002641255 -0.001299711 13 1 -0.000017183 0.000279026 -0.000383925 14 6 -0.003058875 0.012156858 -0.003807749 15 1 -0.000352969 0.001697095 -0.000786282 16 1 -0.000287566 0.000886882 -0.000023934 ------------------------------------------------------------------- Cartesian Forces: Max 0.012487921 RMS 0.002812675 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009364( 1) 3 H 2 0.000272( 2) 1 -0.000568( 16) 4 H 1 0.000044( 3) 2 -0.000480( 17) 3 -0.002034( 30) 0 5 H 1 -0.000155( 4) 2 0.000248( 18) 3 0.000271( 31) 0 6 H 2 -0.000354( 5) 1 0.000853( 19) 4 0.001527( 32) 0 7 C 2 -0.011286( 6) 1 -0.016527( 20) 4 0.000976( 33) 0 8 H 7 0.000090( 7) 2 0.000493( 21) 1 0.000701( 34) 0 9 H 1 -0.000071( 8) 7 -0.000546( 22) 2 0.000623( 35) 0 10 C 1 0.017813( 9) 7 0.075870( 23) 2 0.027865( 36) 0 11 H 10 0.000038( 10) 1 -0.000336( 24) 7 -0.000549( 37) 0 12 C 10 0.006532( 11) 1 0.075233( 25) 7 -0.018561( 38) 0 13 H 12 0.000088( 12) 10 -0.000379( 26) 1 -0.000777( 39) 0 14 C 12 -0.001113( 13) 10 0.021265( 27) 1 0.030107( 40) 0 15 H 14 0.000273( 14) 12 -0.001105( 28) 10 -0.003102( 41) 0 16 H 14 -0.000353( 15) 12 0.000740( 29) 10 0.001344( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.075870009 RMS 0.018752930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 17 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28461 B2 0.00100 0.39516 B3 0.00150 -0.00009 0.37178 B4 0.00692 0.00028 0.00406 0.37138 B5 -0.00183 0.00327 0.00067 -0.00015 0.40252 B6 -0.18110 0.00370 0.00426 -0.00721 0.00884 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00083 0.00010 0.00043 0.00059 0.00010 B9 0.02831 0.00051 0.00577 0.00503 -0.00302 B10 0.00002 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00517 0.00008 0.00020 -0.00066 0.00065 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00318 -0.00018 0.00035 -0.00008 0.00157 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00068 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00879 0.00080 0.00093 0.00108 -0.02134 A2 0.00960 -0.00093 -0.00365 -0.01616 0.00222 A3 0.07957 0.00214 -0.00683 0.00072 -0.00016 A4 0.00001 -0.02263 0.00137 -0.00060 -0.00061 A5 0.42578 -0.03502 0.02892 -0.00784 0.03621 A6 -0.00665 -0.00181 -0.00398 0.00117 0.00528 A7 -0.00692 -0.00027 0.00304 0.00284 -0.00052 A8 0.07027 0.00165 -0.01159 -0.01221 -0.00736 A9 -0.00197 0.00014 0.00398 -0.00065 -0.00024 A10 0.02757 0.00196 -0.00311 0.00572 -0.01144 A11 0.00020 0.00013 0.00110 -0.00012 0.00004 A12 -0.00065 0.00057 -0.00002 0.00035 0.00079 A13 0.00016 -0.00005 0.00006 0.00003 -0.00011 A14 0.00030 -0.00022 -0.00023 0.00004 -0.00010 D1 -0.00359 0.00037 0.01380 0.00396 -0.00210 D2 0.00450 -0.00009 -0.01457 -0.00415 0.00040 D3 0.00964 0.00160 -0.00218 -0.00054 -0.00710 D4 -0.00489 -0.00208 -0.00763 0.01109 0.01014 D5 -0.00307 -0.00036 -0.00016 0.00058 0.00074 D6 -0.00010 -0.00006 -0.00063 -0.00002 -0.00016 D7 0.04451 0.00186 0.01333 -0.01425 -0.01445 D8 -0.00148 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00076 0.00068 -0.00158 0.00062 -0.00442 D10 0.00044 0.00014 -0.00057 0.00025 -0.00049 D11 0.00081 0.00082 -0.00098 -0.00033 -0.00299 D12 -0.00044 -0.00015 0.00001 0.00039 -0.00058 D13 0.00059 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85546 B7 0.01249 0.38853 B8 -0.00006 0.00037 0.22503 B9 -0.02928 0.00033 -0.10913 0.34006 B10 0.00053 0.00040 -0.00040 0.00913 0.37176 B11 0.00708 -0.00019 -0.00547 0.03949 0.00497 B12 -0.00012 -0.00005 0.00090 0.00036 -0.00028 B13 -0.00205 -0.00003 -0.00041 -0.00522 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00104 0.00006 0.00006 -0.00307 0.00067 A1 0.02904 -0.00217 0.00010 -0.00043 0.00006 A2 0.02768 0.00451 0.00046 -0.01023 -0.00033 A3 -0.09248 -0.00109 0.00198 -0.03042 0.00005 A4 0.04078 0.00535 0.00011 0.00453 -0.00022 A5 -0.14359 0.05035 0.00012 0.01925 0.00167 A6 0.01382 0.00450 -0.00040 0.00021 -0.00100 A7 0.00146 -0.00112 0.63443 -0.19747 0.02541 A8 -0.06720 0.00255 -0.61670 0.31811 -0.03053 A9 0.00022 0.00091 0.00359 0.03105 -0.00297 A10 -0.02991 -0.00013 0.00680 0.16705 -0.00882 A11 0.00010 0.00001 0.00054 -0.00118 0.00392 A12 0.00115 0.00061 -0.00255 0.03928 -0.00482 A13 -0.00033 0.00024 -0.00002 0.00093 0.00069 A14 -0.00080 0.00029 0.00003 0.00357 0.00152 D1 0.00342 0.00040 0.00228 -0.02176 0.00048 D2 -0.00127 -0.00066 -0.00166 0.02263 -0.00047 D3 -0.01035 -0.00081 0.00100 0.00831 0.00013 D4 0.02177 0.00161 0.00006 -0.03260 -0.00463 D5 0.00155 0.00258 -0.00042 -0.00014 0.00067 D6 -0.00011 0.00041 -0.01836 0.01258 -0.02661 D7 -0.04614 -0.00075 0.01796 0.04229 0.02921 D8 0.00079 0.00003 0.00747 -0.02212 -0.00429 D9 0.01088 0.00013 -0.01271 -0.00501 -0.01450 D10 -0.00074 0.00008 -0.00014 0.00031 0.00064 D11 -0.00014 0.00054 -0.00047 0.05056 -0.00064 D12 0.00101 0.00006 0.00054 0.00184 -0.00149 D13 -0.00086 0.00034 0.00022 0.00772 -0.00177 B11 B12 B13 B14 B15 B11 0.31649 B12 0.00464 0.38853 B13 0.01710 0.00742 0.73099 B14 -0.00046 0.00126 0.00610 0.39516 B15 -0.00002 -0.00014 0.00541 0.00327 0.40252 A1 0.00012 0.00022 -0.00019 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00098 -0.00007 -0.00004 A3 -0.00262 -0.00044 -0.00164 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00073 -0.00020 -0.00009 A5 -0.00872 -0.00124 0.00576 -0.00058 0.00036 A6 0.00020 -0.00002 -0.00072 -0.00015 0.00003 A7 0.05269 0.00317 0.00634 0.00317 -0.00118 A8 -0.03356 -0.00419 -0.00759 -0.00141 -0.01036 A9 -0.02707 -0.00227 0.00316 0.00033 -0.00146 A10 0.00867 -0.00041 -0.01197 0.00056 -0.00895 A11 0.03548 -0.00407 -0.04246 0.00174 -0.00512 A12 0.06174 -0.02507 0.00472 0.00817 -0.01500 A13 0.00534 -0.00223 0.04020 0.00088 -0.02164 A14 -0.00129 0.00539 0.04167 -0.02269 -0.00014 D1 -0.00188 -0.00056 -0.00077 -0.00018 -0.00043 D2 0.00176 0.00061 0.00100 0.00010 0.00010 D3 0.00103 0.00039 -0.00086 0.00038 0.00029 D4 0.00477 -0.00072 0.00105 -0.00032 0.00040 D5 -0.00044 -0.00008 0.00048 -0.00012 0.00048 D6 0.04808 -0.00200 0.00986 0.00192 0.00040 D7 -0.05503 0.00249 -0.00914 -0.00104 -0.00432 D8 0.03471 0.00386 -0.00158 -0.00083 0.00182 D9 -0.00165 -0.00533 0.01731 0.00289 -0.00596 D10 0.00620 -0.00317 -0.00292 0.00058 -0.00138 D11 0.01955 0.00213 0.01118 0.00078 -0.01240 D12 0.00124 -0.00022 0.00020 0.00041 -0.00055 D13 0.00695 -0.00038 0.00100 0.00007 -0.00605 A1 A2 A3 A4 A5 A1 0.26983 A2 0.00074 0.27410 A3 0.00581 0.03309 0.28000 A4 0.11812 0.00120 -0.00091 0.27659 A5 -0.17356 0.19714 -0.07499 0.14745 2.49925 A6 -0.00345 -0.02005 0.00653 0.01814 -0.27387 A7 -0.00066 -0.00026 -0.00775 -0.00018 -0.01223 A8 0.00069 0.02802 0.07620 0.01283 0.02800 A9 0.00018 -0.00789 0.00634 -0.00045 -0.01145 A10 0.00004 0.00736 -0.02332 0.01528 -0.06487 A11 0.00012 -0.00092 0.00013 0.00030 -0.00298 A12 0.00103 -0.00098 -0.00252 0.00002 -0.00916 A13 0.00042 -0.00004 -0.00063 -0.00007 -0.00152 A14 -0.00018 -0.00002 -0.00010 -0.00050 0.00060 D1 0.00397 -0.07874 -0.00374 0.00605 -0.01671 D2 0.00134 0.07730 0.00126 0.00080 0.00404 D3 -0.00460 -0.00215 -0.00277 -0.00580 -0.00113 D4 0.00054 0.09281 -0.02661 -0.00093 0.11321 D5 -0.00497 -0.00074 0.00074 0.00088 0.00874 D6 -0.00011 -0.00215 0.00199 -0.00014 0.00371 D7 -0.00212 -0.02194 0.09400 0.01499 -0.07565 D8 -0.00004 0.00272 -0.00008 -0.00017 -0.00047 D9 -0.00273 0.00428 -0.00476 0.00153 0.00378 D10 -0.00043 0.00007 -0.00092 -0.00030 -0.00029 D11 -0.00067 0.00009 -0.00069 0.00312 -0.01564 D12 -0.00003 0.00024 -0.00185 0.00074 0.00109 D13 -0.00010 -0.00052 -0.00164 -0.00025 0.00329 A6 A7 A8 A9 A10 A6 0.29796 A7 0.00216 3.56906 A8 -0.00215 -3.61056 4.43448 A9 -0.00132 -0.07381 0.05394 0.27116 A10 -0.00012 -0.09860 0.48842 0.04839 0.77111 A11 0.00018 -0.00908 0.00748 -0.01303 -0.00933 A12 -0.00129 0.04682 0.03860 0.00797 0.05711 A13 -0.00001 0.00641 -0.00675 0.00031 -0.00021 A14 -0.00026 -0.00350 0.01627 0.00013 0.01019 D1 0.00013 -0.00820 0.06528 0.00391 -0.01496 D2 0.00043 0.00672 -0.05635 -0.00414 0.01512 D3 0.00089 -0.00313 0.04379 0.00072 0.03935 D4 -0.01000 0.00019 -0.00852 -0.03318 -0.01580 D5 -0.00613 0.00036 -0.00940 0.00073 -0.00314 D6 -0.00182 -0.02249 0.02715 0.08986 -0.10688 D7 -0.00068 0.02185 0.15787 -0.06143 0.24595 D8 0.00057 -0.13797 0.14588 -0.01219 -0.06903 D9 0.00046 0.15574 -0.24434 0.07398 -0.08875 D10 0.00003 -0.00382 0.00672 -0.00485 0.00709 D11 -0.00023 -0.00890 0.17575 -0.00091 0.16868 D12 0.00029 -0.00539 0.00450 0.00246 0.01791 D13 0.00009 -0.00400 0.03660 0.00307 0.03840 A11 A12 A13 A14 D1 A11 0.29692 A12 0.15329 0.40411 A13 0.00325 0.02530 0.27216 A14 -0.01824 -0.01337 0.11926 0.27677 D1 -0.00148 -0.00062 -0.00027 0.00042 0.15521 D2 0.00131 0.00037 0.00034 -0.00002 -0.12707 D3 -0.00002 -0.00106 -0.00015 -0.00022 -0.00997 D4 0.00026 0.00174 0.00031 0.00031 -0.07642 D5 0.00010 -0.00085 0.00040 0.00028 0.01726 D6 -0.00667 0.03475 0.00641 0.00042 -0.00040 D7 0.00569 -0.02288 -0.00784 0.00090 0.07864 D8 0.01619 -0.00065 0.00037 0.00134 0.00147 D9 -0.02342 0.02811 0.00155 -0.00051 0.00071 D10 0.01317 0.01394 0.00022 0.00031 -0.00019 D11 -0.00766 0.05273 -0.00224 0.01204 0.00185 D12 0.00341 0.00069 -0.00350 -0.00038 -0.00081 D13 0.00459 0.01467 0.00040 0.00375 -0.00112 D2 D3 D4 D5 D6 D2 0.12664 D3 0.00001 0.13841 D4 0.05720 -0.13161 0.40727 D5 -0.00015 0.04894 -0.06927 0.09565 D6 0.00029 -0.00025 0.00071 0.00077 0.49902 D7 -0.07793 0.04325 -0.27094 -0.00267 -0.50268 D8 -0.00140 -0.00043 -0.00113 0.00001 0.15660 D9 -0.00065 0.01327 -0.01616 -0.00103 0.18060 D10 0.00024 -0.00071 0.00149 -0.00063 -0.00131 D11 -0.00139 0.01596 -0.01644 -0.00193 0.00259 D12 0.00119 -0.00029 0.00148 -0.00017 -0.00620 D13 0.00100 -0.00047 0.00112 0.00060 -0.00221 D7 D8 D9 D10 D11 D7 0.88086 D8 -0.15435 0.24088 D9 -0.16098 -0.12504 0.28575 D10 0.00293 0.00190 -0.00152 0.10280 D11 0.07461 0.00504 0.01398 -0.09712 0.22207 D12 0.00502 -0.00203 -0.00163 -0.03222 0.03252 D13 0.01393 -0.00098 0.01053 -0.04261 0.07848 D12 D13 D12 0.08955 D13 -0.01481 0.09934 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 86.88691 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68889 0.00000 -0.00137 -0.00536 -0.00673 4.68216 B2 2.02969 0.00006 0.00034 0.05047 0.05081 2.08049 B3 2.04769 0.00001 0.00009 0.00815 0.00823 2.05592 B4 2.04831 0.00000 -0.00011 -0.00246 -0.00257 2.04574 B5 2.02445 -0.00001 -0.00027 -0.01350 -0.01377 2.01068 B6 2.48870 -0.00002 0.00009 -0.00226 -0.00217 2.48652 B7 2.03318 0.00005 0.00030 0.03767 0.03798 2.07116 B8 4.12554 -0.00001 0.00141 -0.00532 -0.00392 4.12163 B9 2.98094 -0.00001 0.00189 0.00427 0.00617 2.98711 B10 2.04770 0.00002 0.00015 0.01425 0.01440 2.06210 B11 2.84377 -0.00001 -0.00045 -0.00099 -0.00143 2.84234 B12 2.03318 0.00005 0.00031 0.04007 0.04038 2.07356 B13 2.48869 -0.00002 0.00010 -0.00183 -0.00174 2.48696 B14 2.02968 0.00004 0.00030 0.03695 0.03725 2.06694 B15 2.02445 -0.00001 -0.00027 -0.01303 -0.01331 2.01114 A1 2.65645 0.00001 0.00003 -0.00147 -0.00145 2.65501 A2 1.56031 0.00000 0.00116 -0.00079 0.00036 1.56068 A3 2.35824 0.00000 0.00229 0.00141 0.00370 2.36194 A4 1.59810 0.00000 0.00001 0.00196 0.00197 1.60007 A5 0.53373 -0.00002 0.00040 0.00111 0.00151 0.53523 A6 2.09237 0.00000 0.00004 0.00145 0.00148 2.09386 A7 2.39984 0.00000 -0.00137 -0.00292 -0.00429 2.39555 A8 1.91067 0.00002 -0.00112 -0.00069 -0.00181 1.90887 A9 1.89429 -0.00001 -0.00034 -0.00025 -0.00059 1.89369 A10 1.91067 0.00001 -0.00112 -0.00105 -0.00217 1.90850 A11 2.03619 -0.00001 0.00025 -0.00063 -0.00038 2.03581 A12 2.14636 0.00002 -0.00082 -0.00123 -0.00205 2.14431 A13 2.13034 0.00001 0.00015 -0.00080 -0.00065 2.12968 A14 2.12808 -0.00001 0.00009 0.00207 0.00216 2.13024 D1 2.75953 -0.00001 0.00434 0.00862 0.01296 2.77249 D2 0.74552 -0.00001 0.00160 0.00767 0.00926 0.75478 D3 -0.50298 0.00000 0.00098 0.00623 0.00721 -0.49577 D4 2.52673 0.00000 -0.00355 0.00202 -0.00154 2.52520 D5 2.99961 0.00000 -0.00458 -0.00329 -0.00787 2.99175 D6 1.41274 -0.00002 -0.00669 0.00468 -0.00200 1.41074 D7 1.42335 -0.00002 -0.00494 0.00141 -0.00353 1.41982 D8 1.10836 0.00001 0.00246 -0.00464 -0.00217 1.10619 D9 -1.00329 0.00006 0.00278 -0.00359 -0.00081 -1.00411 D10 -1.58050 -0.00001 -0.00048 0.00420 0.00371 -1.57679 D11 1.42337 -0.00002 -0.00494 0.00101 -0.00392 1.41944 D12 -3.01437 -0.00001 0.00427 0.00346 0.00774 -3.00664 D13 0.13186 0.00000 0.00537 0.00510 0.01047 0.14234 Item Value Threshold Pt 42 Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.050809 0.001800 NO RMS Displacement 0.014184 0.001200 NO Predicted change in energy=-1.546785D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.477691( 1) 3 3 H 2 1.100950( 2) 1 152.121( 16) 4 4 H 1 1.087948( 3) 2 89.420( 17) 3 158.852( 30) 0 5 5 H 1 1.082558( 4) 2 135.329( 18) 3 43.246( 31) 0 6 6 H 2 1.064004( 5) 1 91.677( 19) 4 -28.405( 32) 0 7 7 C 2 1.315811( 6) 1 30.667( 20) 4 144.683( 33) 0 8 8 H 7 1.096011( 7) 2 119.969( 21) 1 171.415( 34) 0 9 9 H 1 2.181071( 8) 7 137.255( 22) 2 80.830( 35) 0 10 10 C 1 1.580712( 9) 7 109.370( 23) 2 81.350( 36) 0 11 11 H 10 1.091218( 10) 1 108.501( 24) 7 63.380( 37) 0 12 12 C 10 1.504102( 11) 1 109.349( 25) 7 -57.531( 38) 0 13 13 H 12 1.097282( 12) 10 116.643( 26) 1 -90.343( 39) 0 14 14 C 12 1.316041( 13) 10 122.860( 27) 1 81.328( 40) 0 15 15 H 14 1.093776( 14) 12 122.022( 28) 10 -172.268( 41) 0 16 16 H 14 1.064251( 15) 12 122.054( 29) 10 8.155( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.477691 3 1 0 0.514814 0.000000 3.450860 4 1 0 -1.014626 -0.392484 0.011008 5 1 0 0.554384 -0.521435 -0.769867 6 1 0 -1.055027 0.134360 2.508837 7 6 0 0.650702 -0.164281 1.345898 8 1 0 1.739114 -0.292880 1.353811 9 1 0 -0.539981 1.643645 -1.328127 10 6 0 -0.060560 1.535823 -0.369093 11 1 0 0.960234 1.911498 -0.456296 12 6 0 -0.811660 2.276737 0.702922 13 1 0 -1.895960 2.374573 0.565990 14 6 0 -0.255401 2.652357 1.834933 15 1 0 -0.840155 3.078802 2.655026 16 1 0 0.791474 2.565887 2.005833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.477691 0.000000 3 H 3.489050 1.100950 0.000000 4 H 1.087948 2.695929 3.784945 0.000000 5 H 1.082558 3.335546 4.252999 1.757324 0.000000 6 H 2.724959 1.064004 1.835718 2.553105 3.710818 7 C 1.503942 1.315811 2.115732 2.146467 2.147858 8 H 2.223308 2.091268 2.445875 3.065309 2.442505 9 H 2.181071 4.180598 5.162643 2.482819 2.489350 10 C 1.580712 3.235213 4.157145 2.184739 2.184282 11 H 2.187254 3.631000 4.372425 3.070306 2.486404 12 C 2.517225 2.998688 3.807129 2.764901 3.444554 13 H 3.090891 3.589967 4.446674 2.956578 4.021885 14 C 3.235306 2.741052 3.199914 3.629625 4.184936 15 H 4.151390 3.196299 3.456634 4.367046 5.161040 16 H 3.351652 2.726327 2.957773 3.999159 4.158399 6 7 8 9 10 6 H 0.000000 7 C 2.085936 0.000000 8 H 3.053497 1.096011 0.000000 9 H 4.155179 3.440455 4.017113 0.000000 10 C 3.351947 2.517427 3.090531 1.077597 0.000000 11 H 4.001439 2.766328 2.956760 1.755699 1.091218 12 C 2.812532 2.917274 3.678727 2.144708 1.504102 13 H 3.082269 3.679609 4.577087 2.441436 2.224090 14 C 2.726511 2.998937 3.589427 3.332181 2.478375 15 H 2.955889 3.801849 4.440048 4.244442 3.483367 16 H 3.094334 2.812321 3.081510 3.706560 2.725301 11 12 13 14 15 11 H 0.000000 12 C 2.148673 0.000000 13 H 3.068770 1.097282 0.000000 14 C 2.697475 1.316041 2.092562 0.000000 15 H 3.779461 2.110647 2.444327 1.093776 0.000000 16 H 2.553191 2.085958 3.054840 1.064251 1.829411 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.1208 C2-C1-H4= 89.4202 C2-C1-H5=135.329 H4-C1-H5=108.1209 C1-C2-H6= 91.6774 H3-C2-H6=115.9629 C1-C2-C7= 30.6667 H3-C2-C7=121.9428 H6-C2-C7=122.0932 C2-C7-H8=119.9693 C2-C1-H9=127.5124 H4-C1-H9= 92.7016 H5-C1-H9= 93.2517 C2-C1-C10=103.5031 H4-C1-C10=108.4903 H5-C1-C10=108.7571 H9-C1-C10= 27.8878 C1-C10-H11=108.5007 C1-C10-C12=109.3488 H11-C10-C12=110.7634 C10-C12-H13=116.6435 C10-C12-C14=122.8599 H13-C12-C14=119.9715 C12-C14-H15=122.0219 C12-C14-H16=122.0536 H15-C14-H16=115.9232 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760146 1.217789 -0.214703 2 6 0 1.337873 -1.190129 -0.299079 3 1 0 1.723266 -2.115018 0.157151 4 1 0 0.812414 1.257055 -1.300684 5 1 0 1.232279 2.109496 0.177573 6 1 0 0.896426 -1.294367 -1.261556 7 6 0 1.425816 -0.025688 0.307305 8 1 0 1.881335 0.040607 1.301965 9 1 0 -1.231900 2.105079 -0.175506 10 6 0 -0.761241 1.217521 0.214286 11 1 0 -0.813871 1.256455 1.303538 12 6 0 -1.425930 -0.026750 -0.307538 13 1 0 -1.881889 0.039649 -1.303390 14 6 0 -1.337223 -1.191519 0.298603 15 1 0 -1.719372 -2.111220 -0.153568 16 1 0 -0.895348 -1.295085 1.261230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6025746 3.5992934 2.3086177 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5115795312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.675079866 A.U. after 13 cycles Convg = 0.4100D-08 -V/T = 2.0019 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.45D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003586624 0.001484757 0.001154673 2 6 0.016737784 -0.013663094 0.019574906 3 1 -0.008345127 -0.001986085 -0.016155340 4 1 0.002687718 0.001327489 0.000178838 5 1 0.000055422 -0.000485186 -0.000571555 6 1 -0.005070950 0.000105989 0.000807226 7 6 0.014914779 -0.004430511 -0.000686449 8 1 -0.013860791 0.001271605 -0.000245940 9 1 -0.001610292 0.000498942 -0.003837671 10 6 0.007019806 -0.000229704 0.004904025 11 1 -0.004726656 -0.001953373 0.000796336 12 6 -0.015266416 0.003440636 -0.003746110 13 1 0.014573257 -0.001015113 0.001582156 14 6 -0.015412078 0.018893151 0.006471937 15 1 0.007005565 -0.003579879 -0.011212056 16 1 0.004884604 0.000320374 0.000985024 ------------------------------------------------------------------- Cartesian Forces: Max 0.019574906 RMS 0.008055534 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009941( 1) 3 H 2 -0.018183( 2) 1 -0.000370( 16) 4 H 1 -0.002984( 3) 2 -0.000430( 17) 3 -0.002386( 30) 0 5 H 1 0.000669( 4) 2 0.000280( 18) 3 0.000454( 31) 0 6 H 2 0.005065( 5) 1 0.001326( 19) 4 0.001076( 32) 0 7 C 2 -0.010797( 6) 1 -0.017721( 20) 4 0.001861( 33) 0 8 H 7 -0.013916( 7) 2 0.000358( 21) 1 0.000631( 34) 0 9 H 1 0.003112( 8) 7 0.011541( 22) 2 0.000609( 35) 0 10 C 1 0.015550( 9) 7 0.065377( 23) 2 0.028077( 36) 0 11 H 10 -0.005158( 10) 1 -0.000579( 24) 7 -0.000649( 37) 0 12 C 10 0.006782( 11) 1 0.076820( 25) 7 -0.018673( 38) 0 13 H 12 -0.014689( 12) 10 -0.000146( 26) 1 -0.000713( 39) 0 14 C 12 -0.000257( 13) 10 0.023028( 27) 1 0.030511( 40) 0 15 H 14 -0.013548( 14) 12 -0.001271( 28) 10 -0.003365( 41) 0 16 H 14 0.004937( 15) 12 0.000909( 29) 10 0.001014( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.076819674 RMS 0.018754696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 18 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28595 B2 0.00099 0.33647 B3 0.00154 -0.00009 0.36231 B4 0.00691 0.00029 0.00405 0.37449 B5 -0.00183 0.00333 0.00067 -0.00016 0.42028 B6 -0.18156 0.00426 0.00426 -0.00721 0.00845 B7 0.00018 0.00130 -0.00028 0.00119 -0.00013 B8 0.00084 0.00011 0.00043 0.00058 0.00009 B9 0.02867 0.00049 0.00573 0.00496 -0.00303 B10 -0.00001 0.00004 -0.00091 0.00082 -0.00004 B11 -0.00544 0.00006 0.00016 -0.00064 0.00066 B12 -0.00007 -0.00005 0.00042 0.00008 0.00005 B13 0.00333 -0.00019 0.00035 -0.00009 0.00157 B14 0.00010 0.00014 0.00004 0.00003 0.00019 B15 0.00068 0.00019 -0.00003 -0.00002 -0.00008 A1 0.00880 0.00044 0.00096 0.00108 -0.02013 A2 0.00949 -0.00096 -0.00366 -0.01605 0.00217 A3 0.07987 0.00222 -0.00692 0.00077 -0.00018 A4 0.00012 -0.02338 0.00137 -0.00060 0.00039 A5 0.42627 -0.03563 0.02898 -0.00796 0.03594 A6 -0.00605 -0.00178 -0.00399 0.00124 0.00523 A7 -0.00683 -0.00029 0.00297 0.00280 -0.00050 A8 0.07105 0.00154 -0.01154 -0.01214 -0.00739 A9 -0.00204 0.00014 0.00395 -0.00063 -0.00024 A10 0.02785 0.00185 -0.00321 0.00565 -0.01146 A11 0.00022 0.00014 0.00110 -0.00013 0.00005 A12 -0.00080 0.00053 -0.00003 0.00035 0.00079 A13 0.00016 -0.00006 0.00006 0.00002 -0.00011 A14 0.00027 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00351 0.00038 0.01378 0.00387 -0.00210 D2 0.00437 -0.00010 -0.01455 -0.00406 0.00040 D3 0.00969 0.00168 -0.00219 -0.00054 -0.00724 D4 -0.00496 -0.00216 -0.00756 0.01096 0.01029 D5 -0.00299 -0.00041 -0.00013 0.00058 0.00075 D6 -0.00015 -0.00006 -0.00059 -0.00003 -0.00015 D7 0.04490 0.00184 0.01325 -0.01416 -0.01447 D8 -0.00146 -0.00003 0.00063 0.00014 -0.00010 D9 -0.00087 0.00073 -0.00161 0.00062 -0.00439 D10 0.00045 0.00014 -0.00056 0.00024 -0.00047 D11 0.00069 0.00076 -0.00099 -0.00034 -0.00295 D12 -0.00043 -0.00015 0.00001 0.00037 -0.00056 D13 0.00064 0.00031 0.00011 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85937 B7 0.01291 0.34445 B8 -0.00009 0.00037 0.23100 B9 -0.02967 0.00031 -0.11127 0.33731 B10 0.00056 0.00042 -0.00049 0.00922 0.35530 B11 0.00743 -0.00020 -0.00569 0.04003 0.00508 B12 -0.00015 -0.00006 0.00088 0.00036 -0.00028 B13 -0.00228 -0.00004 -0.00040 -0.00535 0.00140 B14 -0.00031 -0.00005 -0.00035 0.00129 -0.00009 B15 0.00103 0.00005 0.00007 -0.00310 0.00067 A1 0.02850 -0.00216 0.00008 -0.00042 0.00006 A2 0.02773 0.00461 0.00045 -0.00991 -0.00032 A3 -0.09267 -0.00103 0.00200 -0.03031 0.00003 A4 0.04077 0.00541 0.00012 0.00458 -0.00022 A5 -0.14342 0.05145 0.00011 0.01913 0.00160 A6 0.01325 0.00430 -0.00037 0.00023 -0.00100 A7 0.00138 -0.00114 0.66357 -0.21624 0.02575 A8 -0.06803 0.00251 -0.64580 0.34067 -0.03094 A9 0.00028 0.00095 0.00381 0.03041 -0.00311 A10 -0.03013 -0.00013 0.00701 0.17043 -0.00889 A11 0.00008 0.00000 0.00049 -0.00121 0.00395 A12 0.00133 0.00062 -0.00265 0.04005 -0.00476 A13 -0.00036 0.00024 -0.00003 0.00096 0.00071 A14 -0.00081 0.00029 0.00004 0.00355 0.00153 D1 0.00336 0.00036 0.00230 -0.02170 0.00045 D2 -0.00106 -0.00064 -0.00168 0.02259 -0.00044 D3 -0.01093 -0.00089 0.00099 0.00852 0.00014 D4 0.02234 0.00179 0.00005 -0.03249 -0.00461 D5 0.00156 0.00270 -0.00042 -0.00023 0.00067 D6 -0.00007 0.00044 -0.01746 0.01246 -0.02719 D7 -0.04635 -0.00077 0.01706 0.04367 0.02975 D8 0.00075 0.00003 0.00787 -0.02225 -0.00446 D9 0.01115 0.00012 -0.01302 -0.00544 -0.01464 D10 -0.00077 0.00008 -0.00013 0.00036 0.00065 D11 0.00015 0.00053 -0.00044 0.05191 -0.00066 D12 0.00108 0.00007 0.00054 0.00186 -0.00149 D13 -0.00096 0.00035 0.00023 0.00789 -0.00177 B11 B12 B13 B14 B15 B11 0.31719 B12 0.00484 0.34180 B13 0.01738 0.00778 0.73409 B14 -0.00048 0.00130 0.00653 0.35134 B15 -0.00003 -0.00013 0.00507 0.00333 0.41965 A1 0.00011 0.00022 -0.00024 -0.00003 -0.00001 A2 -0.00015 -0.00020 -0.00100 -0.00007 -0.00004 A3 -0.00260 -0.00043 -0.00161 -0.00021 -0.00030 A4 0.00043 0.00032 -0.00078 -0.00022 -0.00008 A5 -0.00898 -0.00129 0.00588 -0.00055 0.00040 A6 0.00018 -0.00002 -0.00071 -0.00016 0.00002 A7 0.05264 0.00324 0.00624 0.00324 -0.00122 A8 -0.03349 -0.00427 -0.00731 -0.00159 -0.01035 A9 -0.02681 -0.00235 0.00314 0.00034 -0.00144 A10 0.00922 -0.00057 -0.01192 0.00041 -0.00895 A11 0.03455 -0.00381 -0.04195 0.00172 -0.00505 A12 0.06257 -0.02539 0.00578 0.00820 -0.01497 A13 0.00537 -0.00220 0.03981 0.00050 -0.02075 A14 -0.00128 0.00547 0.04179 -0.02334 0.00061 D1 -0.00184 -0.00057 -0.00072 -0.00019 -0.00041 D2 0.00172 0.00062 0.00100 0.00011 0.00010 D3 0.00109 0.00039 -0.00093 0.00039 0.00029 D4 0.00472 -0.00074 0.00106 -0.00033 0.00037 D5 -0.00045 -0.00008 0.00049 -0.00012 0.00046 D6 0.04908 -0.00191 0.01004 0.00200 0.00039 D7 -0.05619 0.00241 -0.00906 -0.00118 -0.00425 D8 0.03455 0.00396 -0.00151 -0.00085 0.00178 D9 -0.00120 -0.00538 0.01739 0.00300 -0.00590 D10 0.00615 -0.00330 -0.00312 0.00064 -0.00143 D11 0.01978 0.00231 0.01156 0.00068 -0.01237 D12 0.00113 -0.00025 0.00011 0.00046 -0.00054 D13 0.00700 -0.00042 0.00073 -0.00002 -0.00611 A1 A2 A3 A4 A5 A1 0.26804 A2 0.00078 0.27365 A3 0.00581 0.03358 0.27962 A4 0.11690 0.00123 -0.00090 0.27486 A5 -0.17246 0.19526 -0.07367 0.14654 2.48583 A6 -0.00283 -0.01997 0.00637 0.01788 -0.27109 A7 -0.00062 -0.00026 -0.00779 -0.00019 -0.01188 A8 0.00068 0.02738 0.07595 0.01314 0.02610 A9 0.00019 -0.00779 0.00629 -0.00046 -0.01153 A10 0.00021 0.00744 -0.02324 0.01547 -0.06652 A11 0.00012 -0.00092 0.00018 0.00030 -0.00295 A12 0.00102 -0.00096 -0.00250 0.00001 -0.00971 A13 0.00041 -0.00004 -0.00061 -0.00008 -0.00153 A14 -0.00020 -0.00002 -0.00010 -0.00053 0.00053 D1 0.00414 -0.07840 -0.00396 0.00637 -0.01768 D2 0.00132 0.07700 0.00152 0.00081 0.00429 D3 -0.00460 -0.00206 -0.00272 -0.00627 -0.00115 D4 0.00042 0.09222 -0.02662 -0.00078 0.11389 D5 -0.00525 -0.00074 0.00076 0.00103 0.00965 D6 -0.00010 -0.00214 0.00199 -0.00014 0.00354 D7 -0.00198 -0.02134 0.09348 0.01526 -0.07568 D8 -0.00004 0.00267 -0.00006 -0.00017 -0.00051 D9 -0.00269 0.00426 -0.00472 0.00167 0.00442 D10 -0.00041 0.00006 -0.00091 -0.00027 -0.00030 D11 -0.00060 0.00010 -0.00068 0.00327 -0.01610 D12 -0.00002 0.00024 -0.00183 0.00077 0.00109 D13 -0.00009 -0.00053 -0.00162 -0.00023 0.00338 A6 A7 A8 A9 A10 A6 0.29605 A7 0.00212 3.69124 A8 -0.00202 -3.73288 4.56810 A9 -0.00133 -0.07373 0.05371 0.26985 A10 -0.00019 -0.09811 0.49765 0.04795 0.78240 A11 0.00018 -0.00924 0.00769 -0.01303 -0.00949 A12 -0.00131 0.04682 0.03998 0.00774 0.05861 A13 -0.00001 0.00633 -0.00651 0.00029 -0.00008 A14 -0.00026 -0.00351 0.01619 0.00010 0.01019 D1 0.00028 -0.00827 0.06516 0.00387 -0.01489 D2 0.00035 0.00676 -0.05639 -0.00409 0.01500 D3 0.00089 -0.00314 0.04441 0.00075 0.04039 D4 -0.01030 0.00025 -0.00929 -0.03311 -0.01688 D5 -0.00662 0.00037 -0.00941 0.00070 -0.00323 D6 -0.00182 -0.01797 0.02154 0.09035 -0.10813 D7 -0.00071 0.01730 0.16825 -0.06200 0.25163 D8 0.00057 -0.13777 0.14552 -0.01211 -0.06886 D9 0.00041 0.15472 -0.24533 0.07385 -0.09048 D10 0.00002 -0.00397 0.00698 -0.00498 0.00704 D11 -0.00027 -0.00910 0.18014 -0.00092 0.17329 D12 0.00029 -0.00530 0.00435 0.00244 0.01750 D13 0.00009 -0.00398 0.03749 0.00307 0.03894 A11 A12 A13 A14 D1 A11 0.29480 A12 0.15205 0.40445 A13 0.00272 0.02464 0.27112 A14 -0.01802 -0.01298 0.11864 0.27567 D1 -0.00144 -0.00062 -0.00026 0.00044 0.15390 D2 0.00127 0.00038 0.00034 -0.00002 -0.12581 D3 -0.00001 -0.00104 -0.00015 -0.00020 -0.00973 D4 0.00020 0.00170 0.00029 0.00028 -0.07626 D5 0.00010 -0.00087 0.00038 0.00025 0.01716 D6 -0.00659 0.03537 0.00646 0.00043 -0.00040 D7 0.00569 -0.02329 -0.00779 0.00092 0.07843 D8 0.01613 -0.00030 0.00038 0.00138 0.00147 D9 -0.02321 0.02742 0.00158 -0.00050 0.00073 D10 0.01376 0.01443 0.00017 0.00032 -0.00020 D11 -0.00815 0.05318 -0.00200 0.01200 0.00183 D12 0.00358 0.00039 -0.00386 -0.00050 -0.00080 D13 0.00484 0.01480 0.00081 0.00372 -0.00111 D2 D3 D4 D5 D6 D2 0.12538 D3 0.00004 0.13841 D4 0.05681 -0.13188 0.40724 D5 -0.00016 0.04866 -0.06892 0.09481 D6 0.00030 -0.00024 0.00064 0.00078 0.49152 D7 -0.07770 0.04442 -0.27143 -0.00283 -0.49519 D8 -0.00139 -0.00043 -0.00111 0.00000 0.15764 D9 -0.00063 0.01389 -0.01691 -0.00109 0.18268 D10 0.00025 -0.00069 0.00144 -0.00064 -0.00139 D11 -0.00142 0.01665 -0.01712 -0.00200 0.00253 D12 0.00119 -0.00029 0.00146 -0.00017 -0.00623 D13 0.00100 -0.00042 0.00104 0.00057 -0.00217 D7 D8 D9 D10 D11 D7 0.87655 D8 -0.15539 0.24089 D9 -0.16191 -0.12518 0.28768 D10 0.00313 0.00203 -0.00163 0.10198 D11 0.07740 0.00507 0.01491 -0.09603 0.22463 D12 0.00501 -0.00197 -0.00158 -0.03202 0.03235 D13 0.01453 -0.00089 0.01099 -0.04237 0.07927 D12 D13 D12 0.08938 D13 -0.01456 0.09912 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 104.84025 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68216 0.00232 0.00541 0.00023 0.00564 4.68780 B2 2.08049 -0.00957 -0.05060 0.00238 -0.04821 2.03228 B3 2.05592 -0.00112 -0.00818 0.00036 -0.00782 2.04810 B4 2.04574 0.00018 0.00247 -0.00008 0.00239 2.04813 B5 2.01068 0.00348 0.01357 -0.00056 0.01301 2.02368 B6 2.48652 -0.00177 0.00226 -0.00015 0.00210 2.48863 B7 2.07116 -0.00704 -0.03779 0.00174 -0.03605 2.03511 B8 4.12163 0.00173 0.00532 -0.00076 0.00456 4.12619 B9 2.98711 0.00296 -0.00435 -0.00051 -0.00486 2.98225 B10 2.06210 -0.00235 -0.01431 0.00063 -0.01368 2.04843 B11 2.84234 0.00098 0.00098 0.00009 0.00107 2.84341 B12 2.07356 -0.00743 -0.04019 0.00186 -0.03833 2.03523 B13 2.48696 0.00013 0.00183 -0.00014 0.00169 2.48865 B14 2.06694 -0.00739 -0.03706 0.00171 -0.03535 2.03158 B15 2.01114 0.00331 0.01310 -0.00053 0.01256 2.02371 A1 2.65501 -0.00025 0.00148 -0.00008 0.00139 2.65640 A2 1.56068 -0.00083 0.00080 -0.00041 0.00039 1.56107 A3 2.36194 -0.00027 -0.00144 -0.00070 -0.00214 2.35980 A4 1.60007 0.00003 -0.00195 0.00011 -0.00184 1.59823 A5 0.53523 -0.00319 -0.00113 -0.00010 -0.00123 0.53400 A6 2.09386 0.00008 -0.00146 0.00004 -0.00142 2.09244 A7 2.39555 0.00200 0.00296 0.00034 0.00330 2.39884 A8 1.90887 0.00931 0.00071 0.00036 0.00108 1.90994 A9 1.89369 -0.00035 0.00024 0.00009 0.00033 1.89403 A10 1.90850 0.00984 0.00107 0.00035 0.00142 1.90992 A11 2.03581 -0.00001 0.00061 -0.00013 0.00048 2.03629 A12 2.14431 0.00275 0.00127 0.00027 0.00154 2.14585 A13 2.12968 -0.00012 0.00080 -0.00009 0.00071 2.13040 A14 2.13024 -0.00007 -0.00208 0.00007 -0.00201 2.12823 D1 2.77249 -0.00064 -0.00881 -0.00125 -0.01006 2.76243 D2 0.75478 0.00145 -0.00784 -0.00038 -0.00821 0.74657 D3 -0.49577 0.00167 -0.00635 -0.00017 -0.00651 -0.50228 D4 2.52520 0.00161 -0.00206 0.00121 -0.00085 2.52434 D5 2.99175 -0.00039 0.00335 0.00143 0.00478 2.99653 D6 1.41074 0.00448 -0.00479 0.00226 -0.00253 1.40821 D7 1.41982 0.00462 -0.00145 0.00163 0.00018 1.42000 D8 1.10619 -0.00251 0.00475 -0.00088 0.00387 1.11006 D9 -1.00411 -0.00951 0.00372 -0.00092 0.00280 -1.00131 D10 -1.57679 0.00177 -0.00430 0.00022 -0.00408 -1.58087 D11 1.41944 0.00695 -0.00106 0.00161 0.00055 1.42000 D12 -3.00664 -0.00048 -0.00354 -0.00132 -0.00486 -3.01149 D13 0.14234 0.00032 -0.00519 -0.00161 -0.00680 0.13553 Item Value Threshold Pt 42 Converged? Maximum Force 0.009841 0.000450 NO RMS Force 0.004101 0.000300 NO Maximum Displacement 0.048212 0.001800 NO RMS Displacement 0.013269 0.001200 NO Predicted change in energy=-1.228708D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.480677( 1) 3 3 H 2 1.075438( 2) 1 152.201( 16) 4 4 H 1 1.083807( 3) 2 89.443( 17) 3 158.276( 30) 0 5 5 H 1 1.083824( 4) 2 135.207( 18) 3 42.775( 31) 0 6 6 H 2 1.070887( 5) 1 91.572( 19) 4 -28.779( 32) 0 7 7 C 2 1.316925( 6) 1 30.596( 20) 4 144.634( 33) 0 8 8 H 7 1.076934( 7) 2 119.888( 21) 1 171.688( 34) 0 9 9 H 1 2.183484( 8) 7 137.443( 22) 2 80.685( 35) 0 10 10 C 1 1.578141( 9) 7 109.432( 23) 2 81.360( 36) 0 11 11 H 10 1.083980( 10) 1 108.520( 24) 7 63.602( 37) 0 12 12 C 10 1.504667( 11) 1 109.430( 25) 7 -57.371( 38) 0 13 13 H 12 1.076999( 12) 10 116.671( 26) 1 -90.577( 39) 0 14 14 C 12 1.316936( 13) 10 122.948( 27) 1 81.360( 40) 0 15 15 H 14 1.075067( 14) 12 122.063( 28) 10 -172.546( 41) 0 16 16 H 14 1.070899( 15) 12 121.938( 29) 10 7.765( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.480677 3 1 0 0.501559 0.000000 3.431994 4 1 0 -1.006783 -0.401141 0.010542 5 1 0 0.560508 -0.518588 -0.769137 6 1 0 -1.062381 0.131466 2.510050 7 6 0 0.651385 -0.158086 1.347099 8 1 0 1.721488 -0.278901 1.355419 9 1 0 -0.560570 1.635602 -1.333480 10 6 0 -0.074790 1.532222 -0.370448 11 1 0 0.935582 1.914331 -0.460744 12 6 0 -0.830323 2.270022 0.701394 13 1 0 -1.895071 2.360641 0.567130 14 6 0 -0.276399 2.654690 1.832552 15 1 0 -0.853195 3.075281 2.636404 16 1 0 0.777336 2.571432 2.004411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480677 0.000000 3 H 3.468450 1.075438 0.000000 4 H 1.083807 2.697423 3.760630 0.000000 5 H 1.083824 3.338322 4.233428 1.754450 0.000000 6 H 2.728789 1.070887 1.820212 2.556228 3.716101 7 C 1.504650 1.316925 2.096241 2.143591 2.148645 8 H 2.208725 2.075454 2.424495 3.044191 2.432913 9 H 2.183484 4.187747 5.149083 2.480691 2.493157 10 C 1.578141 3.237624 4.139861 2.179830 2.183661 11 H 2.179969 3.632070 4.359639 3.058808 2.480903 12 C 2.516821 3.001380 3.792504 2.764693 3.445753 13 H 3.079863 3.581282 4.418587 2.954029 4.013158 14 C 3.237595 2.746605 3.195436 3.631981 4.187946 15 H 4.139556 3.195238 3.453357 4.359387 5.148996 16 H 3.351742 2.728249 2.954032 3.999348 4.157860 6 7 8 9 10 6 H 0.000000 7 C 2.091241 0.000000 8 H 3.041628 1.076934 0.000000 9 H 4.157760 3.445528 4.012891 0.000000 10 C 3.351824 2.516831 3.079837 1.083560 0.000000 11 H 3.999511 2.764775 2.954042 1.754375 1.083980 12 C 2.810429 2.916865 3.665583 2.148480 1.504667 13 H 3.072057 3.665621 4.546216 2.432878 2.208790 14 C 2.728265 3.001359 3.581223 3.338121 2.480683 15 H 2.953942 3.792193 4.418195 4.233000 3.468156 16 H 3.097364 2.810372 3.071971 3.715816 2.728742 11 12 13 14 15 11 H 0.000000 12 C 2.143712 0.000000 13 H 3.044391 1.076999 0.000000 14 C 2.697449 1.316936 2.075538 0.000000 15 H 3.760300 2.096004 2.424482 1.075067 0.000000 16 H 2.556132 2.091237 3.041706 1.070899 1.819866 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2007 C2-C1-H4= 89.4427 C2-C1-H5=135.2066 H4-C1-H5=108.072 C1-C2-H6= 91.5718 H3-C2-H6=116.0024 C1-C2-C7= 30.5962 H3-C2-C7=122.0561 H6-C2-C7=121.9409 C2-C7-H8=119.8879 C2-C1-H9=127.641 H4-C1-H9= 92.5623 H5-C1-H9= 93.3134 C2-C1-C10=103.5761 H4-C1-C10=108.5186 H5-C1-C10=108.8133 H9-C1-C10= 28.0172 C1-C10-H11=108.5197 C1-C10-C12=109.4301 H11-C10-C12=110.764 C10-C12-H13=116.6711 C10-C12-C14=122.9481 H13-C12-C14=119.8898 C12-C14-H15=122.0628 C12-C14-H16=121.9384 H15-C14-H16=115.9981 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760080 1.217656 -0.211638 2 6 0 1.340845 -1.192563 -0.297140 3 1 0 1.720711 -2.095875 0.145913 4 1 0 0.816288 1.258718 -1.293207 5 1 0 1.232907 2.109185 0.183691 6 1 0 0.893864 -1.296174 -1.264751 7 6 0 1.425041 -0.027107 0.310243 8 1 0 1.873464 0.037723 1.287229 9 1 0 -1.233052 2.108859 -0.183570 10 6 0 -0.760242 1.217583 0.211625 11 1 0 -0.816481 1.258592 1.293368 12 6 0 -1.425056 -0.027270 -0.310283 13 1 0 -1.873495 0.037523 -1.287335 14 6 0 -1.340702 -1.192717 0.297120 15 1 0 -1.720315 -2.095832 -0.145650 16 1 0 -0.893686 -1.296213 1.264741 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6080812 3.6005762 2.3080108 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7714575440 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.676685487 A.U. after 10 cycles Convg = 0.7812D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.63D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001209264 0.001206490 0.001169487 2 6 0.003811359 -0.012839819 0.003417523 3 1 -0.000100282 -0.001917370 -0.000781307 4 1 0.000024430 0.000255968 0.000231111 5 1 -0.000249135 -0.000025662 -0.000004290 6 1 0.000009225 -0.000761823 0.000437468 7 6 0.001780236 -0.003021359 0.000071432 8 1 -0.000704694 -0.000345740 -0.000214782 9 1 0.000166653 0.000042185 -0.000157788 10 6 0.001270020 -0.000492834 0.001835440 11 1 -0.000158822 -0.000168824 0.000332060 12 6 -0.001745593 0.002693074 -0.001447012 13 1 0.000772410 0.000223492 -0.000282359 14 6 -0.003675811 0.012816450 -0.003284836 15 1 0.000043020 0.001461365 -0.001354643 16 1 -0.000033752 0.000874407 0.000032499 ------------------------------------------------------------------- Cartesian Forces: Max 0.012839819 RMS 0.002977114 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009569( 1) 3 H 2 -0.000738( 2) 1 -0.000560( 16) 4 H 1 -0.000115( 3) 2 -0.000476( 17) 3 -0.002089( 30) 0 5 H 1 -0.000114( 4) 2 0.000247( 18) 3 0.000271( 31) 0 6 H 2 -0.000091( 5) 1 0.000891( 19) 4 0.001527( 32) 0 7 C 2 -0.011446( 6) 1 -0.016838( 20) 4 0.001030( 33) 0 8 H 7 -0.000663( 7) 2 0.000489( 21) 1 0.000716( 34) 0 9 H 1 0.000085( 8) 7 0.000066( 22) 2 0.000605( 35) 0 10 C 1 0.018046( 9) 7 0.076962( 23) 2 0.028574( 36) 0 11 H 10 -0.000235( 10) 1 -0.000345( 24) 7 -0.000551( 37) 0 12 C 10 0.006676( 11) 1 0.076937( 25) 7 -0.018705( 38) 0 13 H 12 -0.000710( 12) 10 -0.000366( 26) 1 -0.000793( 39) 0 14 C 12 -0.001073( 13) 10 0.021744( 27) 1 0.030812( 40) 0 15 H 14 -0.000464( 14) 12 -0.001132( 28) 10 -0.003196( 41) 0 16 H 14 -0.000096( 15) 12 0.000763( 29) 10 0.001347( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.076962078 RMS 0.019108533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 19 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28488 B2 0.00100 0.39197 B3 0.00150 -0.00009 0.37130 B4 0.00691 0.00028 0.00406 0.37161 B5 -0.00184 0.00328 0.00067 -0.00015 0.40349 B6 -0.18115 0.00372 0.00426 -0.00720 0.00881 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00082 0.00010 0.00043 0.00059 0.00010 B9 0.02863 0.00051 0.00575 0.00500 -0.00306 B10 0.00001 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00528 0.00007 0.00018 -0.00066 0.00067 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00328 -0.00018 0.00035 -0.00008 0.00158 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00070 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00883 0.00077 0.00094 0.00108 -0.02127 A2 0.00964 -0.00093 -0.00364 -0.01618 0.00222 A3 0.07965 0.00215 -0.00688 0.00072 -0.00016 A4 0.00007 -0.02268 0.00137 -0.00060 -0.00061 A5 0.42603 -0.03505 0.02891 -0.00787 0.03618 A6 -0.00662 -0.00181 -0.00398 0.00118 0.00528 A7 -0.00691 -0.00027 0.00305 0.00281 -0.00052 A8 0.07074 0.00162 -0.01160 -0.01220 -0.00744 A9 -0.00200 0.00014 0.00397 -0.00065 -0.00024 A10 0.02813 0.00196 -0.00313 0.00569 -0.01156 A11 0.00021 0.00014 0.00109 -0.00012 0.00004 A12 -0.00071 0.00057 -0.00004 0.00035 0.00081 A13 0.00016 -0.00006 0.00006 0.00003 -0.00011 A14 0.00030 -0.00023 -0.00023 0.00004 -0.00010 D1 -0.00347 0.00038 0.01377 0.00396 -0.00213 D2 0.00436 -0.00010 -0.01454 -0.00415 0.00040 D3 0.00981 0.00162 -0.00219 -0.00054 -0.00725 D4 -0.00509 -0.00211 -0.00758 0.01104 0.01032 D5 -0.00305 -0.00037 -0.00016 0.00057 0.00075 D6 -0.00011 -0.00006 -0.00063 -0.00003 -0.00016 D7 0.04509 0.00186 0.01332 -0.01422 -0.01466 D8 -0.00147 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00064 0.00069 -0.00158 0.00062 -0.00452 D10 0.00045 0.00014 -0.00057 0.00025 -0.00050 D11 0.00081 0.00080 -0.00099 -0.00034 -0.00302 D12 -0.00044 -0.00015 0.00001 0.00038 -0.00059 D13 0.00061 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85541 B7 0.01252 0.38618 B8 -0.00006 0.00037 0.22531 B9 -0.02960 0.00032 -0.10924 0.34022 B10 0.00054 0.00040 -0.00040 0.00912 0.37092 B11 0.00725 -0.00020 -0.00549 0.03978 0.00499 B12 -0.00012 -0.00005 0.00090 0.00035 -0.00028 B13 -0.00220 -0.00003 -0.00040 -0.00525 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00103 0.00006 0.00006 -0.00310 0.00067 A1 0.02895 -0.00217 0.00009 -0.00043 0.00006 A2 0.02755 0.00451 0.00046 -0.01014 -0.00032 A3 -0.09255 -0.00109 0.00197 -0.03031 0.00005 A4 0.04072 0.00535 0.00012 0.00463 -0.00022 A5 -0.14365 0.05039 0.00012 0.01909 0.00166 A6 0.01380 0.00450 -0.00040 0.00019 -0.00100 A7 0.00145 -0.00112 0.63617 -0.19861 0.02532 A8 -0.06775 0.00254 -0.61850 0.32245 -0.03050 A9 0.00027 0.00091 0.00360 0.03103 -0.00300 A10 -0.03038 -0.00014 0.00678 0.17020 -0.00884 A11 0.00010 0.00001 0.00054 -0.00117 0.00392 A12 0.00129 0.00061 -0.00258 0.03993 -0.00479 A13 -0.00035 0.00024 -0.00002 0.00093 0.00070 A14 -0.00082 0.00029 0.00003 0.00364 0.00152 D1 0.00331 0.00039 0.00228 -0.02174 0.00048 D2 -0.00110 -0.00066 -0.00165 0.02263 -0.00047 D3 -0.01064 -0.00083 0.00100 0.00859 0.00013 D4 0.02206 0.00165 0.00008 -0.03290 -0.00463 D5 0.00156 0.00262 -0.00042 -0.00016 0.00067 D6 -0.00009 0.00041 -0.01941 0.01291 -0.02671 D7 -0.04662 -0.00076 0.01898 0.04333 0.02931 D8 0.00078 0.00003 0.00749 -0.02212 -0.00429 D9 0.01080 0.00013 -0.01271 -0.00525 -0.01452 D10 -0.00077 0.00008 -0.00013 0.00031 0.00064 D11 -0.00010 0.00054 -0.00046 0.05185 -0.00064 D12 0.00105 0.00006 0.00054 0.00186 -0.00150 D13 -0.00094 0.00035 0.00022 0.00796 -0.00177 B11 B12 B13 B14 B15 B11 0.31670 B12 0.00465 0.38603 B13 0.01721 0.00744 0.73099 B14 -0.00046 0.00126 0.00611 0.39283 B15 -0.00002 -0.00014 0.00537 0.00328 0.40346 A1 0.00012 0.00022 -0.00021 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00100 -0.00007 -0.00004 A3 -0.00261 -0.00044 -0.00163 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00076 -0.00020 -0.00009 A5 -0.00880 -0.00124 0.00579 -0.00058 0.00038 A6 0.00020 -0.00002 -0.00072 -0.00016 0.00003 A7 0.05285 0.00316 0.00639 0.00319 -0.00118 A8 -0.03330 -0.00419 -0.00744 -0.00142 -0.01048 A9 -0.02705 -0.00227 0.00318 0.00033 -0.00146 A10 0.00895 -0.00043 -0.01194 0.00053 -0.00903 A11 0.03543 -0.00405 -0.04244 0.00174 -0.00511 A12 0.06191 -0.02508 0.00487 0.00816 -0.01504 A13 0.00537 -0.00223 0.04018 0.00085 -0.02160 A14 -0.00127 0.00540 0.04167 -0.02273 -0.00013 D1 -0.00187 -0.00056 -0.00075 -0.00019 -0.00043 D2 0.00175 0.00061 0.00101 0.00010 0.00011 D3 0.00105 0.00039 -0.00094 0.00038 0.00029 D4 0.00477 -0.00073 0.00109 -0.00032 0.00040 D5 -0.00045 -0.00008 0.00049 -0.00012 0.00048 D6 0.04808 -0.00200 0.00991 0.00193 0.00040 D7 -0.05508 0.00250 -0.00909 -0.00106 -0.00436 D8 0.03471 0.00387 -0.00158 -0.00083 0.00182 D9 -0.00156 -0.00533 0.01738 0.00291 -0.00606 D10 0.00622 -0.00322 -0.00300 0.00060 -0.00141 D11 0.01992 0.00219 0.01142 0.00076 -0.01258 D12 0.00119 -0.00023 0.00016 0.00043 -0.00055 D13 0.00705 -0.00039 0.00097 0.00005 -0.00618 A1 A2 A3 A4 A5 A1 0.26963 A2 0.00075 0.27400 A3 0.00582 0.03343 0.27981 A4 0.11806 0.00119 -0.00091 0.27651 A5 -0.17338 0.19663 -0.07501 0.14727 2.49814 A6 -0.00343 -0.02004 0.00652 0.01813 -0.27361 A7 -0.00064 -0.00023 -0.00774 -0.00018 -0.01217 A8 0.00070 0.02782 0.07600 0.01314 0.02674 A9 0.00018 -0.00785 0.00634 -0.00045 -0.01146 A10 0.00010 0.00739 -0.02327 0.01564 -0.06632 A11 0.00012 -0.00092 0.00014 0.00030 -0.00299 A12 0.00104 -0.00098 -0.00251 0.00002 -0.00934 A13 0.00043 -0.00004 -0.00062 -0.00007 -0.00154 A14 -0.00019 -0.00002 -0.00010 -0.00051 0.00059 D1 0.00405 -0.07869 -0.00372 0.00617 -0.01712 D2 0.00133 0.07724 0.00127 0.00080 0.00415 D3 -0.00461 -0.00215 -0.00276 -0.00588 -0.00134 D4 0.00049 0.09270 -0.02681 -0.00098 0.11388 D5 -0.00508 -0.00072 0.00076 0.00092 0.00926 D6 -0.00010 -0.00215 0.00200 -0.00014 0.00373 D7 -0.00209 -0.02162 0.09369 0.01536 -0.07673 D8 -0.00004 0.00271 -0.00007 -0.00017 -0.00047 D9 -0.00276 0.00430 -0.00475 0.00165 0.00362 D10 -0.00043 0.00007 -0.00092 -0.00029 -0.00033 D11 -0.00066 0.00010 -0.00070 0.00324 -0.01607 D12 -0.00003 0.00024 -0.00184 0.00076 0.00112 D13 -0.00010 -0.00053 -0.00163 -0.00024 0.00332 A6 A7 A8 A9 A10 A6 0.29783 A7 0.00216 3.57735 A8 -0.00219 -3.61892 4.45341 A9 -0.00132 -0.07347 0.05370 0.27099 A10 -0.00016 -0.09890 0.49832 0.04825 0.78147 A11 0.00018 -0.00912 0.00752 -0.01302 -0.00932 A12 -0.00131 0.04703 0.04020 0.00795 0.05839 A13 0.00000 0.00644 -0.00671 0.00030 -0.00015 A14 -0.00026 -0.00349 0.01647 0.00013 0.01035 D1 0.00016 -0.00820 0.06528 0.00392 -0.01494 D2 0.00042 0.00672 -0.05642 -0.00415 0.01508 D3 0.00090 -0.00313 0.04487 0.00073 0.04063 D4 -0.01008 0.00017 -0.00957 -0.03320 -0.01706 D5 -0.00634 0.00036 -0.00951 0.00072 -0.00323 D6 -0.00183 -0.02677 0.03206 0.09010 -0.10690 D7 -0.00068 0.02613 0.15786 -0.06169 0.25064 D8 0.00057 -0.13735 0.14552 -0.01215 -0.06894 D9 0.00047 0.15630 -0.24495 0.07393 -0.08906 D10 0.00003 -0.00386 0.00685 -0.00488 0.00720 D11 -0.00024 -0.00897 0.18037 -0.00095 0.17340 D12 0.00030 -0.00536 0.00445 0.00247 0.01777 D13 0.00009 -0.00399 0.03769 0.00309 0.03934 A11 A12 A13 A14 D1 A11 0.29677 A12 0.15316 0.40442 A13 0.00323 0.02534 0.27208 A14 -0.01824 -0.01331 0.11926 0.27671 D1 -0.00148 -0.00061 -0.00026 0.00044 0.15479 D2 0.00131 0.00036 0.00034 -0.00002 -0.12663 D3 -0.00002 -0.00106 -0.00015 -0.00021 -0.00996 D4 0.00026 0.00174 0.00031 0.00030 -0.07636 D5 0.00010 -0.00088 0.00040 0.00027 0.01725 D6 -0.00667 0.03481 0.00642 0.00043 -0.00039 D7 0.00569 -0.02259 -0.00783 0.00095 0.07862 D8 0.01619 -0.00063 0.00037 0.00134 0.00148 D9 -0.02343 0.02843 0.00154 -0.00044 0.00072 D10 0.01338 0.01421 0.00022 0.00032 -0.00020 D11 -0.00787 0.05405 -0.00220 0.01223 0.00186 D12 0.00348 0.00056 -0.00362 -0.00043 -0.00080 D13 0.00469 0.01502 0.00052 0.00387 -0.00112 D2 D3 D4 D5 D6 D2 0.12620 D3 0.00002 0.13888 D4 0.05710 -0.13211 0.40798 D5 -0.00016 0.04888 -0.06921 0.09555 D6 0.00029 -0.00024 0.00068 0.00076 0.49971 D7 -0.07791 0.04450 -0.27219 -0.00274 -0.50340 D8 -0.00140 -0.00043 -0.00111 0.00000 0.15707 D9 -0.00063 0.01374 -0.01665 -0.00104 0.18059 D10 0.00025 -0.00071 0.00148 -0.00064 -0.00132 D11 -0.00140 0.01650 -0.01698 -0.00198 0.00256 D12 0.00119 -0.00029 0.00146 -0.00018 -0.00618 D13 0.00100 -0.00048 0.00112 0.00060 -0.00219 D7 D8 D9 D10 D11 D7 0.88518 D8 -0.15482 0.24092 D9 -0.15988 -0.12506 0.28592 D10 0.00301 0.00193 -0.00156 0.10271 D11 0.07706 0.00508 0.01498 -0.09692 0.22545 D12 0.00501 -0.00203 -0.00155 -0.03219 0.03248 D13 0.01439 -0.00097 0.01094 -0.04255 0.07952 D12 D13 D12 0.08958 D13 -0.01479 0.09965 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 112.04041 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68780 0.00008 -0.00033 0.00139 0.00105 4.68885 B2 2.03228 -0.00113 -0.00106 -0.00145 -0.00250 2.02978 B3 2.04810 -0.00017 -0.00016 -0.00022 -0.00038 2.04772 B4 2.04813 0.00005 0.00002 0.00014 0.00017 2.04830 B5 2.02368 0.00032 0.00022 0.00047 0.00070 2.02438 B6 2.48863 0.00004 0.00008 -0.00002 0.00007 2.48869 B7 2.03511 -0.00084 -0.00077 -0.00106 -0.00183 2.03328 B8 4.12619 0.00016 0.00059 -0.00124 -0.00065 4.12554 B9 2.98225 -0.00007 0.00054 -0.00180 -0.00126 2.98099 B10 2.04843 -0.00030 -0.00028 -0.00039 -0.00067 2.04775 B11 2.84341 0.00001 -0.00012 0.00048 0.00035 2.84376 B12 2.03523 -0.00089 -0.00082 -0.00113 -0.00195 2.03328 B13 2.48865 0.00004 0.00008 -0.00004 0.00004 2.48869 B14 2.03158 -0.00083 -0.00075 -0.00105 -0.00180 2.02978 B15 2.02371 0.00031 0.00021 0.00046 0.00068 2.02438 A1 2.65640 0.00003 0.00004 0.00000 0.00005 2.65645 A2 1.56107 0.00001 0.00039 -0.00112 -0.00073 1.56034 A3 2.35980 -0.00002 0.00072 -0.00222 -0.00151 2.35829 A4 1.59823 -0.00003 -0.00004 -0.00008 -0.00012 1.59810 A5 0.53400 -0.00001 0.00011 -0.00038 -0.00027 0.53374 A6 2.09244 -0.00002 -0.00002 -0.00004 -0.00006 2.09238 A7 2.39884 0.00017 -0.00039 0.00134 0.00096 2.39980 A8 1.90994 -0.00004 -0.00035 0.00106 0.00071 1.91065 A9 1.89403 0.00001 -0.00011 0.00036 0.00025 1.89428 A10 1.90992 0.00005 -0.00035 0.00107 0.00072 1.91064 A11 2.03629 0.00002 0.00010 -0.00020 -0.00010 2.03619 A12 2.14585 0.00001 -0.00025 0.00075 0.00050 2.14635 A13 2.13040 0.00001 0.00007 -0.00013 -0.00006 2.13034 A14 2.12823 -0.00003 -0.00002 -0.00013 -0.00014 2.12808 D1 2.76243 -0.00002 0.00127 -0.00409 -0.00283 2.75961 D2 0.74657 -0.00001 0.00039 -0.00144 -0.00105 0.74552 D3 -0.50228 -0.00003 0.00021 -0.00089 -0.00068 -0.50296 D4 2.52434 0.00002 -0.00119 0.00350 0.00230 2.52665 D5 2.99653 0.00001 -0.00144 0.00442 0.00299 2.99952 D6 1.40821 0.00000 -0.00226 0.00662 0.00436 1.41258 D7 1.42000 0.00002 -0.00163 0.00486 0.00323 1.42323 D8 1.11006 0.00001 0.00088 -0.00250 -0.00162 1.10843 D9 -1.00131 0.00001 0.00096 -0.00286 -0.00191 -1.00321 D10 -1.58087 0.00001 -0.00023 0.00057 0.00034 -1.58053 D11 1.42000 0.00003 -0.00162 0.00487 0.00325 1.42325 D12 -3.01149 -0.00002 0.00133 -0.00412 -0.00279 -3.01428 D13 0.13553 -0.00003 0.00165 -0.00520 -0.00355 0.13199 Item Value Threshold Pt 42 Converged? Maximum Force 0.001132 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.004363 0.001800 NO RMS Displacement 0.001671 0.001200 NO Predicted change in energy=-7.457334D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.481234( 1) 3 3 H 2 1.074112( 2) 1 152.203( 16) 4 4 H 1 1.083608( 3) 2 89.401( 17) 3 158.114( 30) 0 5 5 H 1 1.083911( 4) 2 135.120( 18) 3 42.715( 31) 0 6 6 H 2 1.071256( 5) 1 91.565( 19) 4 -28.818( 32) 0 7 7 C 2 1.316959( 6) 1 30.581( 20) 4 144.766( 33) 0 8 8 H 7 1.075965( 7) 2 119.885( 21) 1 171.860( 34) 0 9 9 H 1 2.183143( 8) 7 137.498( 22) 2 80.935( 35) 0 10 10 C 1 1.577474( 9) 7 109.472( 23) 2 81.545( 36) 0 11 11 H 10 1.083625( 10) 1 108.534( 24) 7 63.508( 37) 0 12 12 C 10 1.504854( 11) 1 109.472( 25) 7 -57.480( 38) 0 13 13 H 12 1.075965( 12) 10 116.665( 26) 1 -90.557( 39) 0 14 14 C 12 1.316957( 13) 10 122.977( 27) 1 81.546( 40) 0 15 15 H 14 1.074112( 14) 12 122.059( 28) 10 -172.706( 41) 0 16 16 H 14 1.071257( 15) 12 121.930( 29) 10 7.562( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.481234 3 1 0 0.500896 0.000000 3.431403 4 1 0 -1.005453 -0.403908 0.011330 5 1 0 0.561947 -0.518829 -0.768047 6 1 0 -1.063030 0.129234 2.510485 7 6 0 0.651910 -0.154677 1.347448 8 1 0 1.721356 -0.272657 1.355744 9 1 0 -0.563483 1.630667 -1.337730 10 6 0 -0.078701 1.530599 -0.373492 11 1 0 0.930248 1.915608 -0.463117 12 6 0 -0.838260 2.269297 0.695144 13 1 0 -1.902007 2.356328 0.558878 14 6 0 -0.287113 2.661780 1.824998 15 1 0 -0.865832 3.084845 2.624884 16 1 0 0.766865 2.581683 1.999082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.481234 0.000000 3 H 3.467769 1.074112 0.000000 4 H 1.083608 2.697129 3.758873 0.000000 5 H 1.083911 3.338082 4.231818 1.754245 0.000000 6 H 2.729334 1.071256 1.819521 2.556038 3.716087 7 C 1.504835 1.316959 2.095136 2.143404 2.148492 8 H 2.208042 2.074641 2.423267 3.043051 2.432142 9 H 2.183143 4.190594 5.151370 2.480886 2.492282 10 C 1.577474 3.240122 4.141967 2.179283 2.183177 11 H 2.179310 3.633747 4.361328 3.058135 2.480950 12 C 2.517064 3.007076 3.798705 2.764341 3.446034 13 H 3.079328 3.586832 4.424661 2.953391 4.012272 14 C 3.240081 2.756475 3.207268 3.633710 4.190592 15 H 4.141974 3.207268 3.469105 4.361371 5.151407 16 H 3.354028 2.735990 2.964350 4.000753 4.160790 6 7 8 9 10 6 H 0.000000 7 C 2.091477 0.000000 8 H 3.041011 1.075965 0.000000 9 H 4.160842 3.445986 4.012223 0.000000 10 C 3.354109 2.517059 3.079317 1.083874 0.000000 11 H 4.000824 2.764362 2.953406 1.754244 1.083625 12 C 2.815289 2.919205 3.667363 2.148471 1.504854 13 H 3.077759 3.667354 4.547012 2.432150 2.208073 14 C 2.736007 3.007034 3.586791 3.338027 2.481202 15 H 2.964391 3.798669 4.424599 4.231827 3.467782 16 H 3.102347 2.815228 3.077693 3.715990 2.729262 11 12 13 14 15 11 H 0.000000 12 C 2.143428 0.000000 13 H 3.043087 1.075965 0.000000 14 C 2.697074 1.316957 2.074667 0.000000 15 H 3.758825 2.095179 2.423382 1.074112 0.000000 16 H 2.555929 2.091475 3.041029 1.071257 1.819478 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2034 C2-C1-H4= 89.4009 C2-C1-H5=135.1202 H4-C1-H5=108.0617 C1-C2-H6= 91.5647 H3-C2-H6=116.0145 C1-C2-C7= 30.5809 H3-C2-C7=122.0547 H6-C2-C7=121.9303 C2-C7-H8=119.8845 C2-C1-H9=127.7889 H4-C1-H9= 92.5982 H5-C1-H9= 93.2765 C2-C1-C10=103.6957 H4-C1-C10=108.533 H5-C1-C10=108.8164 H9-C1-C10= 28.0306 C1-C10-H11=108.5341 C1-C10-C12=109.4715 H11-C10-C12=110.7495 C10-C12-H13=116.6654 C10-C12-C14=122.9765 H13-C12-C14=119.8872 C12-C14-H15=122.0592 C12-C14-H16=121.9301 H15-C14-H16=116.0102 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759799 1.217057 0.211498 2 6 0 -1.345972 -1.192437 0.296719 3 1 0 -1.728542 -2.093465 -0.145442 4 1 0 -0.816315 1.257386 1.292879 5 1 0 -1.232527 2.109014 -0.183221 6 1 0 -0.898590 -1.297169 1.264433 7 6 0 -1.426037 -0.026917 -0.311174 8 1 0 -1.873971 0.038990 -1.287244 9 1 0 1.232671 2.108894 0.183200 10 6 0 0.759901 1.217000 -0.211510 11 1 0 0.816442 1.257290 -1.292909 12 6 0 1.426050 -0.027023 0.311211 13 1 0 1.873976 0.038853 1.287286 14 6 0 1.345864 -1.192512 -0.296722 15 1 0 1.728356 -2.093631 0.145320 16 1 0 0.898459 -1.297164 -1.264435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6107279 3.5886852 2.3038384 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6901349030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.677042041 A.U. after 13 cycles Convg = 0.2160D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.94D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001063914 0.001163608 0.001173276 2 6 0.003166789 -0.012502743 0.002452548 3 1 0.000357078 -0.001864364 0.000078544 4 1 -0.000112674 0.000201681 0.000234808 5 1 -0.000268777 -0.000007727 0.000021633 6 1 0.000245511 -0.000789795 0.000413445 7 6 0.001014961 -0.002933161 0.000133124 8 1 0.000008148 -0.000417775 -0.000212450 9 1 0.000257474 0.000025069 0.000013908 10 6 0.000947833 -0.000475315 0.001684104 11 1 0.000076203 -0.000075160 0.000309877 12 6 -0.000949971 0.002644013 -0.001307600 13 1 0.000019746 0.000276339 -0.000378818 14 6 -0.003102801 0.012186072 -0.003783545 15 1 -0.000333143 0.001684115 -0.000814027 16 1 -0.000262462 0.000885143 -0.000018826 ------------------------------------------------------------------- Cartesian Forces: Max 0.012502743 RMS 0.002819594 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009372( 1) 3 H 2 0.000236( 2) 1 -0.000567( 16) 4 H 1 0.000032( 3) 2 -0.000480( 17) 3 -0.002036( 30) 0 5 H 1 -0.000151( 4) 2 0.000248( 18) 3 0.000272( 31) 0 6 H 2 -0.000328( 5) 1 0.000855( 19) 4 0.001527( 32) 0 7 C 2 -0.011290( 6) 1 -0.016538( 20) 4 0.000979( 33) 0 8 H 7 0.000052( 7) 2 0.000492( 21) 1 0.000702( 34) 0 9 H 1 -0.000056( 8) 7 -0.000488( 22) 2 0.000623( 35) 0 10 C 1 0.017816( 9) 7 0.075872( 23) 2 0.027887( 36) 0 11 H 10 0.000019( 10) 1 -0.000337( 24) 7 -0.000549( 37) 0 12 C 10 0.006537( 11) 1 0.075292( 25) 7 -0.018565( 38) 0 13 H 12 0.000051( 12) 10 -0.000378( 26) 1 -0.000778( 39) 0 14 C 12 -0.001111( 13) 10 0.021283( 27) 1 0.030130( 40) 0 15 H 14 0.000237( 14) 12 -0.001105( 28) 10 -0.003105( 41) 0 16 H 14 -0.000327( 15) 12 0.000742( 29) 10 0.001343( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.075871925 RMS 0.018761532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 20 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28462 B2 0.00100 0.39505 B3 0.00150 -0.00009 0.37174 B4 0.00692 0.00028 0.00406 0.37140 B5 -0.00183 0.00327 0.00067 -0.00015 0.40261 B6 -0.18111 0.00370 0.00426 -0.00721 0.00884 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00083 0.00010 0.00043 0.00059 0.00010 B9 0.02832 0.00051 0.00577 0.00502 -0.00302 B10 0.00002 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00518 0.00007 0.00020 -0.00066 0.00065 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00318 -0.00018 0.00035 -0.00008 0.00157 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00068 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00879 0.00080 0.00093 0.00108 -0.02134 A2 0.00960 -0.00093 -0.00365 -0.01616 0.00222 A3 0.07957 0.00214 -0.00683 0.00072 -0.00016 A4 0.00002 -0.02263 0.00137 -0.00060 -0.00061 A5 0.42578 -0.03502 0.02892 -0.00784 0.03620 A6 -0.00665 -0.00181 -0.00398 0.00117 0.00528 A7 -0.00692 -0.00027 0.00304 0.00284 -0.00052 A8 0.07028 0.00165 -0.01159 -0.01221 -0.00736 A9 -0.00197 0.00014 0.00398 -0.00065 -0.00024 A10 0.02759 0.00196 -0.00311 0.00572 -0.01144 A11 0.00020 0.00013 0.00110 -0.00012 0.00004 A12 -0.00065 0.00057 -0.00002 0.00035 0.00079 A13 0.00016 -0.00005 0.00006 0.00003 -0.00011 A14 0.00030 -0.00022 -0.00023 0.00004 -0.00010 D1 -0.00359 0.00037 0.01380 0.00396 -0.00210 D2 0.00450 -0.00009 -0.01457 -0.00415 0.00040 D3 0.00965 0.00160 -0.00218 -0.00054 -0.00711 D4 -0.00490 -0.00208 -0.00763 0.01109 0.01015 D5 -0.00307 -0.00036 -0.00016 0.00058 0.00074 D6 -0.00010 -0.00006 -0.00063 -0.00002 -0.00016 D7 0.04453 0.00186 0.01333 -0.01425 -0.01445 D8 -0.00148 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00076 0.00069 -0.00158 0.00062 -0.00442 D10 0.00044 0.00014 -0.00057 0.00025 -0.00049 D11 0.00081 0.00081 -0.00098 -0.00033 -0.00299 D12 -0.00044 -0.00015 0.00001 0.00039 -0.00058 D13 0.00059 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85546 B7 0.01250 0.38841 B8 -0.00006 0.00037 0.22506 B9 -0.02929 0.00033 -0.10914 0.34006 B10 0.00053 0.00040 -0.00040 0.00913 0.37170 B11 0.00708 -0.00019 -0.00547 0.03950 0.00497 B12 -0.00012 -0.00005 0.00090 0.00036 -0.00028 B13 -0.00206 -0.00003 -0.00041 -0.00522 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00104 0.00006 0.00006 -0.00307 0.00067 A1 0.02904 -0.00217 0.00010 -0.00043 0.00006 A2 0.02768 0.00451 0.00046 -0.01023 -0.00033 A3 -0.09248 -0.00109 0.00198 -0.03042 0.00005 A4 0.04078 0.00535 0.00011 0.00453 -0.00022 A5 -0.14359 0.05035 0.00012 0.01924 0.00167 A6 0.01382 0.00450 -0.00040 0.00021 -0.00100 A7 0.00146 -0.00112 0.63457 -0.19756 0.02540 A8 -0.06722 0.00255 -0.61685 0.31832 -0.03053 A9 0.00022 0.00091 0.00359 0.03105 -0.00297 A10 -0.02993 -0.00013 0.00680 0.16716 -0.00882 A11 0.00010 0.00001 0.00054 -0.00118 0.00392 A12 0.00115 0.00061 -0.00255 0.03931 -0.00482 A13 -0.00033 0.00024 -0.00002 0.00093 0.00069 A14 -0.00080 0.00029 0.00003 0.00357 0.00152 D1 0.00342 0.00039 0.00228 -0.02176 0.00048 D2 -0.00126 -0.00066 -0.00166 0.02263 -0.00047 D3 -0.01036 -0.00081 0.00100 0.00832 0.00013 D4 0.02178 0.00161 0.00006 -0.03261 -0.00463 D5 0.00156 0.00258 -0.00042 -0.00014 0.00067 D6 -0.00011 0.00041 -0.01840 0.01259 -0.02661 D7 -0.04616 -0.00075 0.01800 0.04232 0.02921 D8 0.00079 0.00003 0.00748 -0.02212 -0.00429 D9 0.01088 0.00013 -0.01271 -0.00502 -0.01450 D10 -0.00074 0.00008 -0.00014 0.00031 0.00064 D11 -0.00013 0.00054 -0.00047 0.05060 -0.00064 D12 0.00101 0.00006 0.00054 0.00184 -0.00149 D13 -0.00086 0.00034 0.00022 0.00772 -0.00177 B11 B12 B13 B14 B15 B11 0.31650 B12 0.00464 0.38842 B13 0.01710 0.00742 0.73099 B14 -0.00046 0.00126 0.00610 0.39505 B15 -0.00002 -0.00014 0.00541 0.00327 0.40261 A1 0.00012 0.00022 -0.00019 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00098 -0.00007 -0.00004 A3 -0.00262 -0.00044 -0.00164 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00074 -0.00020 -0.00009 A5 -0.00872 -0.00124 0.00576 -0.00058 0.00037 A6 0.00020 -0.00002 -0.00072 -0.00015 0.00003 A7 0.05270 0.00317 0.00634 0.00318 -0.00118 A8 -0.03355 -0.00419 -0.00759 -0.00141 -0.01036 A9 -0.02707 -0.00227 0.00316 0.00033 -0.00146 A10 0.00868 -0.00041 -0.01197 0.00056 -0.00896 A11 0.03548 -0.00407 -0.04246 0.00174 -0.00512 A12 0.06175 -0.02507 0.00472 0.00817 -0.01500 A13 0.00534 -0.00223 0.04020 0.00087 -0.02164 A14 -0.00129 0.00539 0.04167 -0.02269 -0.00013 D1 -0.00188 -0.00056 -0.00077 -0.00018 -0.00043 D2 0.00176 0.00061 0.00100 0.00010 0.00010 D3 0.00103 0.00039 -0.00087 0.00038 0.00029 D4 0.00477 -0.00072 0.00106 -0.00032 0.00040 D5 -0.00044 -0.00008 0.00048 -0.00012 0.00048 D6 0.04808 -0.00200 0.00986 0.00192 0.00040 D7 -0.05503 0.00249 -0.00914 -0.00104 -0.00432 D8 0.03471 0.00386 -0.00158 -0.00083 0.00182 D9 -0.00164 -0.00533 0.01732 0.00289 -0.00596 D10 0.00620 -0.00318 -0.00293 0.00059 -0.00139 D11 0.01957 0.00214 0.01119 0.00078 -0.01240 D12 0.00123 -0.00022 0.00019 0.00041 -0.00055 D13 0.00695 -0.00038 0.00100 0.00007 -0.00606 A1 A2 A3 A4 A5 A1 0.26982 A2 0.00074 0.27409 A3 0.00581 0.03310 0.27999 A4 0.11812 0.00120 -0.00091 0.27659 A5 -0.17356 0.19712 -0.07499 0.14744 2.49921 A6 -0.00345 -0.02005 0.00653 0.01814 -0.27386 A7 -0.00066 -0.00026 -0.00775 -0.00018 -0.01223 A8 0.00069 0.02801 0.07619 0.01284 0.02795 A9 0.00018 -0.00789 0.00634 -0.00045 -0.01145 A10 0.00005 0.00736 -0.02332 0.01529 -0.06492 A11 0.00012 -0.00092 0.00013 0.00030 -0.00298 A12 0.00103 -0.00098 -0.00252 0.00002 -0.00916 A13 0.00042 -0.00004 -0.00063 -0.00007 -0.00152 A14 -0.00018 -0.00002 -0.00010 -0.00050 0.00060 D1 0.00398 -0.07874 -0.00374 0.00605 -0.01672 D2 0.00134 0.07730 0.00126 0.00080 0.00405 D3 -0.00460 -0.00215 -0.00277 -0.00580 -0.00114 D4 0.00054 0.09281 -0.02662 -0.00093 0.11323 D5 -0.00497 -0.00074 0.00074 0.00088 0.00876 D6 -0.00011 -0.00215 0.00199 -0.00014 0.00371 D7 -0.00212 -0.02192 0.09399 0.01500 -0.07568 D8 -0.00004 0.00272 -0.00007 -0.00017 -0.00047 D9 -0.00273 0.00428 -0.00476 0.00153 0.00377 D10 -0.00043 0.00007 -0.00092 -0.00030 -0.00029 D11 -0.00067 0.00009 -0.00069 0.00312 -0.01566 D12 -0.00003 0.00024 -0.00185 0.00074 0.00109 D13 -0.00010 -0.00052 -0.00164 -0.00025 0.00329 A6 A7 A8 A9 A10 A6 0.29796 A7 0.00216 3.56968 A8 -0.00215 -3.61118 4.43547 A9 -0.00132 -0.07380 0.05393 0.27115 A10 -0.00012 -0.09861 0.48877 0.04838 0.77148 A11 0.00018 -0.00909 0.00748 -0.01303 -0.00933 A12 -0.00129 0.04683 0.03866 0.00797 0.05715 A13 -0.00001 0.00641 -0.00675 0.00031 -0.00021 A14 -0.00026 -0.00350 0.01628 0.00013 0.01020 D1 0.00013 -0.00820 0.06528 0.00391 -0.01496 D2 0.00043 0.00672 -0.05635 -0.00414 0.01511 D3 0.00089 -0.00313 0.04383 0.00072 0.03940 D4 -0.01000 0.00019 -0.00855 -0.03318 -0.01584 D5 -0.00613 0.00036 -0.00940 0.00073 -0.00314 D6 -0.00182 -0.02267 0.02736 0.08987 -0.10689 D7 -0.00068 0.02202 0.15783 -0.06145 0.24611 D8 0.00057 -0.13794 0.14586 -0.01219 -0.06903 D9 0.00046 0.15577 -0.24437 0.07398 -0.08877 D10 0.00003 -0.00382 0.00673 -0.00485 0.00709 D11 -0.00023 -0.00890 0.17591 -0.00091 0.16884 D12 0.00029 -0.00539 0.00450 0.00246 0.01791 D13 0.00009 -0.00400 0.03663 0.00307 0.03843 A11 A12 A13 A14 D1 A11 0.29691 A12 0.15329 0.40412 A13 0.00325 0.02530 0.27216 A14 -0.01824 -0.01337 0.11926 0.27677 D1 -0.00148 -0.00062 -0.00027 0.00042 0.15520 D2 0.00131 0.00037 0.00034 -0.00002 -0.12706 D3 -0.00002 -0.00106 -0.00015 -0.00022 -0.00997 D4 0.00026 0.00174 0.00031 0.00031 -0.07642 D5 0.00010 -0.00085 0.00040 0.00028 0.01726 D6 -0.00667 0.03475 0.00641 0.00042 -0.00040 D7 0.00569 -0.02287 -0.00784 0.00091 0.07864 D8 0.01619 -0.00065 0.00037 0.00134 0.00148 D9 -0.02342 0.02812 0.00155 -0.00051 0.00071 D10 0.01318 0.01395 0.00022 0.00031 -0.00019 D11 -0.00767 0.05278 -0.00224 0.01205 0.00185 D12 0.00342 0.00068 -0.00350 -0.00038 -0.00081 D13 0.00459 0.01468 0.00041 0.00375 -0.00112 D2 D3 D4 D5 D6 D2 0.12663 D3 0.00001 0.13842 D4 0.05720 -0.13163 0.40729 D5 -0.00015 0.04894 -0.06927 0.09565 D6 0.00029 -0.00025 0.00071 0.00077 0.49901 D7 -0.07793 0.04329 -0.27098 -0.00267 -0.50268 D8 -0.00140 -0.00043 -0.00113 0.00001 0.15662 D9 -0.00065 0.01329 -0.01618 -0.00103 0.18060 D10 0.00024 -0.00071 0.00149 -0.00063 -0.00131 D11 -0.00139 0.01598 -0.01646 -0.00193 0.00259 D12 0.00119 -0.00029 0.00148 -0.00017 -0.00620 D13 0.00100 -0.00047 0.00112 0.00060 -0.00221 D7 D8 D9 D10 D11 D7 0.88098 D8 -0.15437 0.24088 D9 -0.16094 -0.12504 0.28576 D10 0.00293 0.00190 -0.00152 0.10280 D11 0.07469 0.00504 0.01401 -0.09711 0.22219 D12 0.00502 -0.00203 -0.00163 -0.03222 0.03252 D13 0.01395 -0.00098 0.01055 -0.04261 0.07852 D12 D13 D12 0.08955 D13 -0.01481 0.09935 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 86.03063 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68885 0.00000 -0.00129 -0.00484 -0.00613 4.68272 B2 2.02978 0.00002 -0.00029 0.05368 0.05339 2.08317 B3 2.04772 0.00000 -0.00002 0.00823 0.00822 2.05594 B4 2.04830 0.00000 -0.00008 -0.00244 -0.00252 2.04578 B5 2.02438 0.00002 -0.00009 -0.01354 -0.01364 2.01074 B6 2.48869 -0.00002 0.00012 -0.00256 -0.00244 2.48625 B7 2.03328 0.00001 -0.00017 0.03938 0.03921 2.07249 B8 4.12554 0.00001 0.00147 -0.00615 -0.00468 4.12086 B9 2.98099 -0.00002 0.00183 0.00302 0.00485 2.98584 B10 2.04775 -0.00001 -0.00003 0.01450 0.01447 2.06222 B11 2.84376 -0.00001 -0.00042 -0.00101 -0.00144 2.84233 B12 2.03328 0.00001 -0.00018 0.04199 0.04181 2.07509 B13 2.48869 -0.00002 0.00012 -0.00208 -0.00196 2.48673 B14 2.02978 0.00000 -0.00016 0.03868 0.03853 2.06830 B15 2.02438 0.00002 -0.00010 -0.01305 -0.01314 2.01124 A1 2.65645 0.00001 0.00005 -0.00153 -0.00149 2.65496 A2 1.56034 0.00000 0.00113 -0.00108 0.00006 1.56040 A3 2.35829 0.00000 0.00222 0.00068 0.00290 2.36120 A4 1.59810 0.00000 -0.00002 0.00226 0.00224 1.60034 A5 0.53374 -0.00002 0.00039 0.00082 0.00120 0.53494 A6 2.09238 0.00000 0.00002 0.00134 0.00137 2.09375 A7 2.39980 0.00001 -0.00131 -0.00231 -0.00363 2.39617 A8 1.91065 0.00001 -0.00109 -0.00016 -0.00126 1.90939 A9 1.89428 -0.00001 -0.00033 -0.00023 -0.00056 1.89371 A10 1.91064 0.00001 -0.00109 -0.00051 -0.00160 1.90903 A11 2.03619 -0.00001 0.00026 -0.00089 -0.00064 2.03556 A12 2.14635 0.00002 -0.00081 -0.00054 -0.00135 2.14499 A13 2.13034 0.00001 0.00016 -0.00084 -0.00069 2.12965 A14 2.12808 -0.00001 0.00007 0.00212 0.00218 2.13027 D1 2.75961 -0.00001 0.00424 0.00585 0.01010 2.76970 D2 0.74552 0.00000 0.00157 0.00585 0.00742 0.75294 D3 -0.50296 0.00000 0.00095 0.00479 0.00574 -0.49723 D4 2.52665 0.00000 -0.00347 0.00250 -0.00097 2.52568 D5 2.99952 0.00000 -0.00447 -0.00150 -0.00598 2.99354 D6 1.41258 -0.00001 -0.00652 0.00516 -0.00136 1.41122 D7 1.42323 -0.00002 -0.00481 0.00222 -0.00260 1.42063 D8 1.10843 0.00001 0.00240 -0.00409 -0.00170 1.10673 D9 -1.00321 0.00005 0.00269 -0.00293 -0.00025 -1.00346 D10 -1.58053 -0.00001 -0.00046 0.00327 0.00281 -1.57772 D11 1.42325 -0.00002 -0.00481 0.00180 -0.00301 1.42024 D12 -3.01428 0.00000 0.00417 0.00178 0.00595 -3.00833 D13 0.13199 0.00000 0.00523 0.00288 0.00811 0.14009 Item Value Threshold Pt 42 Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.053394 0.001800 NO RMS Displacement 0.014440 0.001200 NO Predicted change in energy=-1.650826D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.477990( 1) 3 3 H 2 1.102368( 2) 1 152.118( 16) 4 4 H 1 1.087956( 3) 2 89.404( 17) 3 158.692( 30) 0 5 5 H 1 1.082578( 4) 2 135.287( 18) 3 43.141( 31) 0 6 6 H 2 1.064040( 5) 1 91.693( 19) 4 -28.489( 32) 0 7 7 C 2 1.315669( 6) 1 30.650( 20) 4 144.711( 33) 0 8 8 H 7 1.096714( 7) 2 119.963( 21) 1 171.517( 34) 0 9 9 H 1 2.180665( 8) 7 137.291( 22) 2 80.857( 35) 0 10 10 C 1 1.580041( 9) 7 109.400( 23) 2 81.396( 36) 0 11 11 H 10 1.091282( 10) 1 108.502( 24) 7 63.411( 37) 0 12 12 C 10 1.504094( 11) 1 109.380( 25) 7 -57.494( 38) 0 13 13 H 12 1.098088( 12) 10 116.629( 26) 1 -90.397( 39) 0 14 14 C 12 1.315919( 13) 10 122.899( 27) 1 81.374( 40) 0 15 15 H 14 1.094499( 14) 12 122.020( 28) 10 -172.365( 41) 0 16 16 H 14 1.064301( 15) 12 122.055( 29) 10 8.027( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.477990 3 1 0 0.515523 0.000000 3.452387 4 1 0 -1.013531 -0.395315 0.011315 5 1 0 0.555767 -0.520815 -0.769318 6 1 0 -1.055232 0.132959 2.509423 7 6 0 0.650845 -0.162053 1.346123 8 1 0 1.740177 -0.288848 1.353976 9 1 0 -0.544728 1.640526 -1.329378 10 6 0 -0.064734 1.534667 -0.370321 11 1 0 0.955082 1.913009 -0.458243 12 6 0 -0.817180 2.275281 0.700947 13 1 0 -1.902411 2.371078 0.563491 14 6 0 -0.261991 2.654866 1.832018 15 1 0 -0.848174 3.082752 2.651304 16 1 0 0.784959 2.570249 2.003695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.477990 0.000000 3 H 3.490665 1.102368 0.000000 4 H 1.087956 2.695924 3.786194 0.000000 5 H 1.082578 3.335436 4.253900 1.757223 0.000000 6 H 2.725508 1.064040 1.836881 2.553695 3.711183 7 C 1.503964 1.315669 2.116819 2.146223 2.147752 8 H 2.223713 2.091664 2.446741 3.065450 2.442337 9 H 2.180665 4.181400 5.165340 2.482314 2.489208 10 C 1.580041 3.236088 4.159927 2.184191 2.183856 11 H 2.186726 3.632251 4.375596 3.069899 2.485905 12 C 2.517144 3.000428 3.810961 2.765181 3.444534 13 H 3.091715 3.592560 4.451308 2.957691 4.022694 14 C 3.236239 2.744855 3.206000 3.630892 4.185764 15 H 4.153574 3.201999 3.464790 4.369650 5.163081 16 H 3.352183 2.728973 2.962682 3.999839 4.158943 6 7 8 9 10 6 H 0.000000 7 C 2.085905 0.000000 8 H 3.054062 1.096714 0.000000 9 H 4.155691 3.440493 4.017918 0.000000 10 C 3.352431 2.517358 3.091295 1.077679 0.000000 11 H 4.002122 2.766618 2.957818 1.755720 1.091282 12 C 2.813680 2.917524 3.679848 2.144612 1.504094 13 H 3.084403 3.680813 4.579140 2.441303 2.224555 14 C 2.729124 3.000732 3.592026 3.332154 2.478720 15 H 2.960453 3.805170 4.444133 4.244753 3.484332 16 H 3.095552 2.813514 3.083668 3.706997 2.725869 11 12 13 14 15 11 H 0.000000 12 C 2.148458 0.000000 13 H 3.069044 1.098088 0.000000 14 C 2.697575 1.315919 2.093006 0.000000 15 H 3.780121 2.111129 2.444762 1.094499 0.000000 16 H 2.553829 2.085907 3.055457 1.064301 1.830077 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.1181 C2-C1-H4= 89.4041 C2-C1-H5=135.2866 H4-C1-H5=108.1098 C1-C2-H6= 91.6928 H3-C2-H6=115.9552 C1-C2-C7= 30.6499 H3-C2-C7=121.9438 H6-C2-C7=122.1 C2-C7-H8=119.9628 C2-C1-H9=127.5621 H4-C1-H9= 92.6929 H5-C1-H9= 93.2646 C2-C1-C10=103.5547 H4-C1-C10=108.4932 H5-C1-C10=108.7688 H9-C1-C10= 27.894 C1-C10-H11=108.5019 C1-C10-C12=109.3796 H11-C10-C12=110.7429 C10-C12-H13=116.6289 C10-C12-C14=122.8989 H13-C12-C14=119.9597 C12-C14-H15=122.0197 C12-C14-H16=122.0553 H15-C14-H16=115.924 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759852 1.217795 -0.214214 2 6 0 1.339832 -1.189862 -0.299338 3 1 0 1.727637 -2.115435 0.156881 4 1 0 0.812730 1.257282 -1.300167 5 1 0 1.231948 2.109431 0.178323 6 1 0 0.897682 -1.294706 -1.261466 7 6 0 1.425928 -0.025643 0.307430 8 1 0 1.882159 0.040994 1.302515 9 1 0 -1.231866 2.104882 -0.176297 10 6 0 -0.761109 1.217416 0.213813 11 1 0 -0.814329 1.256575 1.303092 12 6 0 -1.426027 -0.026881 -0.307634 13 1 0 -1.882757 0.039795 -1.304002 14 6 0 -1.339056 -1.191485 0.298812 15 1 0 -1.723246 -2.111270 -0.153205 16 1 0 -0.896482 -1.295588 1.261116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6028718 3.5951629 2.3069997 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4692997634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.675104562 A.U. after 13 cycles Convg = 0.4306D-08 -V/T = 2.0019 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.94D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003686783 0.001325876 0.001192285 2 6 0.017048789 -0.013495865 0.020412545 3 1 -0.008749429 -0.001950363 -0.016959379 4 1 0.002673106 0.001326729 0.000170582 5 1 0.000060604 -0.000477623 -0.000556958 6 1 -0.005050772 0.000073122 0.000821013 7 6 0.015532937 -0.004546225 -0.000753131 8 1 -0.014308646 0.001303718 -0.000237305 9 1 -0.001591275 0.000489957 -0.003783920 10 6 0.007131524 -0.000046554 0.004827411 11 1 -0.004746772 -0.001970145 0.000789752 12 6 -0.015923427 0.003506861 -0.003911622 13 1 0.015074690 -0.001034133 0.001658234 14 6 -0.015592184 0.018956873 0.006895689 15 1 0.007272120 -0.003818635 -0.011549567 16 1 0.004855517 0.000356407 0.000984370 ------------------------------------------------------------------- Cartesian Forces: Max 0.020412545 RMS 0.008272645 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009889( 1) 3 H 2 -0.019082( 2) 1 -0.000411( 16) 4 H 1 -0.002971( 3) 2 -0.000414( 17) 3 -0.002342( 30) 0 5 H 1 0.000657( 4) 2 0.000263( 18) 3 0.000442( 31) 0 6 H 2 0.005042( 5) 1 0.001352( 19) 4 0.001123( 32) 0 7 C 2 -0.010584( 6) 1 -0.017300( 20) 4 0.001763( 33) 0 8 H 7 -0.014365( 7) 2 0.000334( 21) 1 0.000625( 34) 0 9 H 1 0.003073( 8) 7 0.011363( 22) 2 0.000591( 35) 0 10 C 1 0.015643( 9) 7 0.065034( 23) 2 0.027893( 36) 0 11 H 10 -0.005183( 10) 1 -0.000564( 24) 7 -0.000628( 37) 0 12 C 10 0.006786( 11) 1 0.076300( 25) 7 -0.018660( 38) 0 13 H 12 -0.015196( 12) 10 -0.000136( 26) 1 -0.000703( 39) 0 14 C 12 -0.000146( 13) 10 0.022772( 27) 1 0.030274( 40) 0 15 H 14 -0.014033( 14) 12 -0.001269( 28) 10 -0.003307( 41) 0 16 H 14 0.004907( 15) 12 0.000933( 29) 10 0.001051( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.076299981 RMS 0.018685189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 21 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28593 B2 0.00099 0.33360 B3 0.00155 -0.00009 0.36228 B4 0.00691 0.00029 0.00406 0.37444 B5 -0.00183 0.00334 0.00067 -0.00016 0.42020 B6 -0.18168 0.00429 0.00425 -0.00721 0.00845 B7 0.00019 0.00131 -0.00028 0.00120 -0.00013 B8 0.00085 0.00011 0.00043 0.00058 0.00009 B9 0.02857 0.00049 0.00574 0.00497 -0.00302 B10 -0.00001 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00537 0.00006 0.00017 -0.00064 0.00065 B12 -0.00006 -0.00005 0.00042 0.00008 0.00004 B13 0.00329 -0.00019 0.00035 -0.00009 0.00156 B14 0.00010 0.00013 0.00004 0.00003 0.00019 B15 0.00068 0.00019 -0.00003 -0.00002 -0.00008 A1 0.00877 0.00043 0.00096 0.00108 -0.02008 A2 0.00951 -0.00097 -0.00366 -0.01603 0.00217 A3 0.07984 0.00222 -0.00690 0.00076 -0.00018 A4 0.00010 -0.02341 0.00137 -0.00060 0.00047 A5 0.42626 -0.03566 0.02901 -0.00797 0.03596 A6 -0.00606 -0.00178 -0.00399 0.00124 0.00523 A7 -0.00685 -0.00029 0.00297 0.00279 -0.00050 A8 0.07095 0.00155 -0.01156 -0.01214 -0.00738 A9 -0.00202 0.00014 0.00396 -0.00063 -0.00024 A10 0.02773 0.00185 -0.00321 0.00567 -0.01143 A11 0.00022 0.00014 0.00110 -0.00013 0.00005 A12 -0.00076 0.00052 -0.00002 0.00035 0.00078 A13 0.00016 -0.00006 0.00006 0.00002 -0.00011 A14 0.00027 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00356 0.00037 0.01380 0.00387 -0.00208 D2 0.00443 -0.00010 -0.01457 -0.00406 0.00040 D3 0.00963 0.00166 -0.00219 -0.00054 -0.00718 D4 -0.00489 -0.00215 -0.00759 0.01097 0.01021 D5 -0.00302 -0.00041 -0.00014 0.00058 0.00075 D6 -0.00014 -0.00006 -0.00060 -0.00003 -0.00015 D7 0.04472 0.00184 0.01328 -0.01416 -0.01441 D8 -0.00146 -0.00004 0.00063 0.00015 -0.00009 D9 -0.00089 0.00074 -0.00161 0.00062 -0.00436 D10 0.00045 0.00014 -0.00056 0.00024 -0.00047 D11 0.00071 0.00076 -0.00098 -0.00034 -0.00294 D12 -0.00043 -0.00015 0.00001 0.00037 -0.00056 D13 0.00062 0.00031 0.00011 0.00018 0.00025 B6 B7 B8 B9 B10 B6 0.86009 B7 0.01292 0.34298 B8 -0.00009 0.00037 0.23103 B9 -0.02957 0.00031 -0.11131 0.33778 B10 0.00055 0.00042 -0.00049 0.00924 0.35515 B11 0.00735 -0.00020 -0.00569 0.03995 0.00509 B12 -0.00015 -0.00006 0.00088 0.00036 -0.00028 B13 -0.00221 -0.00004 -0.00040 -0.00533 0.00140 B14 -0.00031 -0.00005 -0.00035 0.00129 -0.00009 B15 0.00104 0.00005 0.00006 -0.00309 0.00067 A1 0.02851 -0.00217 0.00008 -0.00042 0.00006 A2 0.02775 0.00461 0.00046 -0.00998 -0.00032 A3 -0.09267 -0.00103 0.00201 -0.03035 0.00003 A4 0.04079 0.00542 0.00012 0.00455 -0.00022 A5 -0.14367 0.05153 0.00012 0.01916 0.00160 A6 0.01328 0.00429 -0.00037 0.00023 -0.00100 A7 0.00140 -0.00114 0.66295 -0.21595 0.02573 A8 -0.06792 0.00252 -0.64518 0.33941 -0.03093 A9 0.00025 0.00095 0.00381 0.03044 -0.00309 A10 -0.03004 -0.00012 0.00703 0.16947 -0.00889 A11 0.00008 0.00000 0.00049 -0.00121 0.00396 A12 0.00125 0.00062 -0.00264 0.03983 -0.00476 A13 -0.00035 0.00024 -0.00003 0.00095 0.00071 A14 -0.00081 0.00029 0.00004 0.00354 0.00153 D1 0.00339 0.00036 0.00230 -0.02172 0.00046 D2 -0.00113 -0.00064 -0.00168 0.02260 -0.00044 D3 -0.01078 -0.00087 0.00099 0.00842 0.00014 D4 0.02219 0.00177 0.00005 -0.03239 -0.00462 D5 0.00156 0.00268 -0.00042 -0.00021 0.00067 D6 -0.00008 0.00044 -0.01777 0.01259 -0.02718 D7 -0.04621 -0.00077 0.01737 0.04306 0.02975 D8 0.00076 0.00003 0.00786 -0.02227 -0.00446 D9 0.01115 0.00011 -0.01305 -0.00528 -0.01464 D10 -0.00075 0.00008 -0.00014 0.00036 0.00064 D11 0.00011 0.00053 -0.00045 0.05147 -0.00067 D12 0.00107 0.00007 0.00054 0.00186 -0.00149 D13 -0.00092 0.00034 0.00023 0.00780 -0.00178 B11 B12 B13 B14 B15 B11 0.31723 B12 0.00485 0.34013 B13 0.01731 0.00781 0.73457 B14 -0.00048 0.00130 0.00655 0.34981 B15 -0.00003 -0.00013 0.00508 0.00333 0.41953 A1 0.00012 0.00022 -0.00023 -0.00003 -0.00002 A2 -0.00015 -0.00020 -0.00099 -0.00007 -0.00004 A3 -0.00261 -0.00043 -0.00161 -0.00021 -0.00030 A4 0.00043 0.00032 -0.00077 -0.00022 -0.00008 A5 -0.00892 -0.00129 0.00586 -0.00054 0.00040 A6 0.00019 -0.00002 -0.00071 -0.00016 0.00002 A7 0.05269 0.00325 0.00624 0.00324 -0.00122 A8 -0.03357 -0.00427 -0.00738 -0.00159 -0.01032 A9 -0.02683 -0.00235 0.00313 0.00034 -0.00144 A10 0.00915 -0.00056 -0.01194 0.00043 -0.00894 A11 0.03455 -0.00381 -0.04196 0.00172 -0.00506 A12 0.06247 -0.02541 0.00566 0.00820 -0.01495 A13 0.00536 -0.00221 0.03982 0.00050 -0.02072 A14 -0.00127 0.00548 0.04178 -0.02335 0.00066 D1 -0.00185 -0.00057 -0.00073 -0.00019 -0.00041 D2 0.00173 0.00063 0.00100 0.00011 0.00010 D3 0.00108 0.00038 -0.00090 0.00039 0.00030 D4 0.00473 -0.00074 0.00104 -0.00033 0.00037 D5 -0.00044 -0.00008 0.00048 -0.00012 0.00046 D6 0.04904 -0.00191 0.01000 0.00200 0.00039 D7 -0.05611 0.00241 -0.00906 -0.00117 -0.00424 D8 0.03456 0.00396 -0.00151 -0.00086 0.00178 D9 -0.00122 -0.00539 0.01736 0.00300 -0.00587 D10 0.00616 -0.00328 -0.00307 0.00063 -0.00142 D11 0.01967 0.00228 0.01146 0.00069 -0.01232 D12 0.00116 -0.00025 0.00013 0.00045 -0.00054 D13 0.00697 -0.00041 0.00078 0.00000 -0.00606 A1 A2 A3 A4 A5 A1 0.26801 A2 0.00077 0.27377 A3 0.00580 0.03343 0.27972 A4 0.11686 0.00123 -0.00090 0.27478 A5 -0.17248 0.19548 -0.07370 0.14658 2.48576 A6 -0.00278 -0.01997 0.00635 0.01787 -0.27127 A7 -0.00063 -0.00025 -0.00779 -0.00019 -0.01191 A8 0.00069 0.02748 0.07605 0.01305 0.02656 A9 0.00019 -0.00782 0.00629 -0.00046 -0.01154 A10 0.00018 0.00741 -0.02327 0.01536 -0.06602 A11 0.00012 -0.00092 0.00017 0.00030 -0.00295 A12 0.00102 -0.00096 -0.00250 0.00001 -0.00961 A13 0.00041 -0.00004 -0.00061 -0.00008 -0.00153 A14 -0.00020 -0.00002 -0.00010 -0.00053 0.00054 D1 0.00408 -0.07844 -0.00393 0.00628 -0.01748 D2 0.00132 0.07703 0.00148 0.00081 0.00429 D3 -0.00459 -0.00206 -0.00272 -0.00617 -0.00106 D4 0.00046 0.09232 -0.02658 -0.00079 0.11360 D5 -0.00518 -0.00076 0.00075 0.00100 0.00932 D6 -0.00010 -0.00214 0.00199 -0.00014 0.00355 D7 -0.00200 -0.02149 0.09360 0.01514 -0.07543 D8 -0.00004 0.00269 -0.00006 -0.00017 -0.00051 D9 -0.00268 0.00426 -0.00472 0.00164 0.00440 D10 -0.00041 0.00006 -0.00092 -0.00027 -0.00028 D11 -0.00060 0.00009 -0.00068 0.00323 -0.01593 D12 -0.00002 0.00024 -0.00183 0.00076 0.00107 D13 -0.00009 -0.00053 -0.00162 -0.00023 0.00337 A6 A7 A8 A9 A10 A6 0.29612 A7 0.00212 3.68691 A8 -0.00203 -3.72856 4.56081 A9 -0.00132 -0.07363 0.05365 0.27002 A10 -0.00017 -0.09831 0.49510 0.04801 0.77950 A11 0.00018 -0.00926 0.00771 -0.01304 -0.00946 A12 -0.00130 0.04680 0.03950 0.00773 0.05823 A13 -0.00001 0.00633 -0.00654 0.00029 -0.00010 A14 -0.00026 -0.00352 0.01616 0.00010 0.01017 D1 0.00027 -0.00826 0.06518 0.00387 -0.01490 D2 0.00035 0.00675 -0.05637 -0.00408 0.01501 D3 0.00089 -0.00313 0.04403 0.00075 0.03993 D4 -0.01027 0.00025 -0.00894 -0.03311 -0.01640 D5 -0.00649 0.00038 -0.00937 0.00070 -0.00318 D6 -0.00182 -0.01909 0.02286 0.09033 -0.10804 D7 -0.00071 0.01841 0.16539 -0.06198 0.25002 D8 0.00057 -0.13759 0.14537 -0.01216 -0.06890 D9 0.00041 0.15493 -0.24516 0.07389 -0.09022 D10 0.00002 -0.00395 0.00692 -0.00496 0.00700 D11 -0.00026 -0.00905 0.17861 -0.00089 0.17179 D12 0.00029 -0.00532 0.00438 0.00244 0.01757 D13 0.00008 -0.00398 0.03707 0.00306 0.03860 A11 A12 A13 A14 D1 A11 0.29490 A12 0.15213 0.40419 A13 0.00268 0.02457 0.27107 A14 -0.01801 -0.01300 0.11859 0.27562 D1 -0.00144 -0.00062 -0.00026 0.00044 0.15411 D2 0.00128 0.00038 0.00034 -0.00002 -0.12603 D3 -0.00001 -0.00105 -0.00015 -0.00020 -0.00971 D4 0.00021 0.00170 0.00030 0.00029 -0.07632 D5 0.00010 -0.00086 0.00038 0.00025 0.01716 D6 -0.00656 0.03526 0.00644 0.00043 -0.00040 D7 0.00565 -0.02328 -0.00778 0.00091 0.07845 D8 0.01612 -0.00029 0.00037 0.00138 0.00147 D9 -0.02317 0.02734 0.00158 -0.00051 0.00074 D10 0.01365 0.01430 0.00017 0.00032 -0.00020 D11 -0.00803 0.05284 -0.00202 0.01196 0.00182 D12 0.00354 0.00046 -0.00379 -0.00048 -0.00081 D13 0.00478 0.01468 0.00073 0.00369 -0.00111 D2 D3 D4 D5 D6 D2 0.12560 D3 0.00004 0.13820 D4 0.05687 -0.13168 0.40706 D5 -0.00015 0.04870 -0.06895 0.09483 D6 0.00030 -0.00024 0.00064 0.00078 0.49086 D7 -0.07771 0.04394 -0.27103 -0.00279 -0.49452 D8 -0.00140 -0.00043 -0.00112 0.00000 0.15756 D9 -0.00065 0.01375 -0.01676 -0.00109 0.18240 D10 0.00024 -0.00069 0.00143 -0.00064 -0.00137 D11 -0.00141 0.01644 -0.01692 -0.00198 0.00255 D12 0.00119 -0.00030 0.00146 -0.00017 -0.00622 D13 0.00100 -0.00041 0.00103 0.00057 -0.00217 D7 D8 D9 D10 D11 D7 0.87462 D8 -0.15530 0.24093 D9 -0.16190 -0.12521 0.28745 D10 0.00309 0.00202 -0.00160 0.10200 D11 0.07651 0.00505 0.01465 -0.09611 0.22339 D12 0.00501 -0.00197 -0.00160 -0.03205 0.03238 D13 0.01435 -0.00089 0.01087 -0.04241 0.07888 D12 D13 D12 0.08933 D13 -0.01455 0.09896 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 115.86765 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68272 0.00273 0.00478 0.00039 0.00517 4.68789 B2 2.08317 -0.01167 -0.05272 0.00114 -0.05159 2.03159 B3 2.05594 -0.00145 -0.00810 0.00014 -0.00796 2.04798 B4 2.04578 0.00028 0.00240 -0.00001 0.00239 2.04817 B5 2.01074 0.00389 0.01333 -0.00019 0.01314 2.02388 B6 2.48625 -0.00161 0.00250 -0.00010 0.00241 2.48866 B7 2.07249 -0.00856 -0.03870 0.00078 -0.03791 2.03458 B8 4.12086 0.00182 0.00602 -0.00064 0.00538 4.12625 B9 2.98584 0.00227 -0.00303 -0.00064 -0.00366 2.98218 B10 2.06222 -0.00289 -0.01426 0.00026 -0.01400 2.04822 B11 2.84233 0.00106 0.00098 0.00013 0.00111 2.84344 B12 2.07509 -0.00905 -0.04126 0.00085 -0.04041 2.03467 B13 2.48673 0.00031 0.00204 -0.00009 0.00195 2.48868 B14 2.06830 -0.00885 -0.03801 0.00077 -0.03724 2.03106 B15 2.01124 0.00370 0.01284 -0.00018 0.01266 2.02390 A1 2.65496 -0.00016 0.00151 -0.00004 0.00146 2.65643 A2 1.56040 -0.00072 0.00107 -0.00043 0.00064 1.56104 A3 2.36120 -0.00048 -0.00068 -0.00080 -0.00147 2.35972 A4 1.60034 0.00006 -0.00220 0.00006 -0.00215 1.59819 A5 0.53494 -0.00325 -0.00082 -0.00013 -0.00095 0.53399 A6 2.09375 -0.00003 -0.00133 0.00001 -0.00132 2.09243 A7 2.39617 0.00259 0.00229 0.00044 0.00273 2.39891 A8 1.90939 0.01022 0.00018 0.00040 0.00058 1.90997 A9 1.89371 -0.00027 0.00022 0.00011 0.00033 1.89404 A10 1.90903 0.01093 0.00052 0.00040 0.00092 1.90995 A11 2.03556 0.00003 0.00086 -0.00012 0.00075 2.03630 A12 2.14499 0.00316 0.00057 0.00030 0.00087 2.14587 A13 2.12965 -0.00015 0.00083 -0.00007 0.00076 2.13041 A14 2.13027 -0.00008 -0.00208 0.00001 -0.00207 2.12820 D1 2.76970 -0.00107 -0.00592 -0.00148 -0.00740 2.76230 D2 0.75294 0.00108 -0.00591 -0.00051 -0.00642 0.74653 D3 -0.49723 0.00105 -0.00481 -0.00029 -0.00509 -0.50232 D4 2.52568 0.00184 -0.00252 0.00129 -0.00123 2.52445 D5 2.99354 0.00010 0.00152 0.00161 0.00313 2.99667 D6 1.41122 0.00401 -0.00521 0.00242 -0.00280 1.40842 D7 1.42063 0.00536 -0.00224 0.00176 -0.00048 1.42015 D8 1.10673 -0.00200 0.00415 -0.00091 0.00324 1.10997 D9 -1.00346 -0.00804 0.00302 -0.00098 0.00204 -1.00142 D10 -1.57772 0.00136 -0.00332 0.00019 -0.00313 -1.58085 D11 1.42024 0.00733 -0.00184 0.00175 -0.00009 1.42016 D12 -3.00833 -0.00107 -0.00180 -0.00149 -0.00329 -3.01162 D13 0.14009 -0.00027 -0.00288 -0.00186 -0.00474 0.13535 Item Value Threshold Pt 42 Converged? Maximum Force 0.011672 0.000450 NO RMS Force 0.004520 0.000300 NO Maximum Displacement 0.051587 0.001800 NO RMS Displacement 0.013821 0.001200 NO Predicted change in energy=-1.353972D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.480725( 1) 3 3 H 2 1.075069( 2) 1 152.202( 16) 4 4 H 1 1.083745( 3) 2 89.441( 17) 3 158.268( 30) 0 5 5 H 1 1.083844( 4) 2 135.202( 18) 3 42.773( 31) 0 6 6 H 2 1.070993( 5) 1 91.570( 19) 4 -28.781( 32) 0 7 7 C 2 1.316942( 6) 1 30.595( 20) 4 144.640( 33) 0 8 8 H 7 1.076653( 7) 2 119.887( 21) 1 171.696( 34) 0 9 9 H 1 2.183515( 8) 7 137.447( 22) 2 80.697( 35) 0 10 10 C 1 1.578102( 9) 7 109.433( 23) 2 81.369( 36) 0 11 11 H 10 1.083872( 10) 1 108.521( 24) 7 63.597( 37) 0 12 12 C 10 1.504683( 11) 1 109.432( 25) 7 -57.377( 38) 0 13 13 H 12 1.076702( 12) 10 116.672( 26) 1 -90.576( 39) 0 14 14 C 12 1.316950( 13) 10 122.949( 27) 1 81.369( 40) 0 15 15 H 14 1.074791( 14) 12 122.063( 28) 10 -172.553( 41) 0 16 16 H 14 1.071001( 15) 12 121.937( 29) 10 7.755( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.480725 3 1 0 0.501365 0.000000 3.431727 4 1 0 -1.006674 -0.401248 0.010572 5 1 0 0.560584 -0.518614 -0.769092 6 1 0 -1.062498 0.131387 2.510065 7 6 0 0.651413 -0.157932 1.347122 8 1 0 1.721251 -0.278594 1.355447 9 1 0 -0.560717 1.635378 -1.333743 10 6 0 -0.074957 1.532140 -0.370585 11 1 0 0.935266 1.914348 -0.460837 12 6 0 -0.830699 2.269988 0.701097 13 1 0 -1.895154 2.360426 0.566766 14 6 0 -0.276911 2.655024 1.832213 15 1 0 -0.853669 3.075645 2.635708 16 1 0 0.776919 2.571884 2.004182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480725 0.000000 3 H 3.468158 1.075069 0.000000 4 H 1.083745 2.697414 3.760250 0.000000 5 H 1.083844 3.338341 4.233125 1.754408 0.000000 6 H 2.728844 1.070993 1.819998 2.556223 3.716149 7 C 1.504666 1.316942 2.095957 2.143553 2.148651 8 H 2.208519 2.075227 2.424185 3.043897 2.432782 9 H 2.183515 4.187963 5.148999 2.480707 2.493157 10 C 1.578102 3.237752 4.139708 2.179763 2.183646 11 H 2.179868 3.632112 4.359479 3.058651 2.480870 12 C 2.516832 3.001663 3.792569 2.764650 3.445784 13 H 3.079683 3.581405 4.418475 2.953911 4.012984 14 C 3.237721 2.747071 3.195827 3.632042 4.188098 15 H 4.139481 3.195679 3.453890 4.359304 5.148930 16 H 3.351856 2.728604 2.954387 3.999399 4.158008 6 7 8 9 10 6 H 0.000000 7 C 2.091323 0.000000 8 H 3.041461 1.076653 0.000000 9 H 4.157960 3.445615 4.012782 0.000000 10 C 3.351938 2.516839 3.079661 1.083649 0.000000 11 H 3.999534 2.764713 2.953922 1.754354 1.083872 12 C 2.810642 2.916985 3.665501 2.148533 1.504683 13 H 3.072188 3.665527 4.545859 2.432766 2.208575 14 C 2.728621 3.001637 3.581351 3.338189 2.480721 15 H 2.954327 3.792328 4.418167 4.232816 3.467939 16 H 3.097644 2.810583 3.072107 3.715920 2.728788 11 12 13 14 15 11 H 0.000000 12 C 2.143643 0.000000 13 H 3.044049 1.076702 0.000000 14 C 2.697417 1.316950 2.075296 0.000000 15 H 3.759986 2.095789 2.424201 1.074791 0.000000 16 H 2.556120 2.091318 3.041522 1.071001 1.819731 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.202 C2-C1-H4= 89.441 C2-C1-H5=135.2021 H4-C1-H5=108.0713 C1-C2-H6= 91.5698 H3-C2-H6=116.0034 C1-C2-C7= 30.5953 H3-C2-C7=122.0574 H6-C2-C7=121.9386 C2-C7-H8=119.8872 C2-C1-H9=127.6491 H4-C1-H9= 92.5633 H5-C1-H9= 93.3111 C2-C1-C10=103.5816 H4-C1-C10=108.5196 H5-C1-C10=108.8137 H9-C1-C10= 28.0193 C1-C10-H11=108.5206 C1-C10-C12=109.4321 H11-C10-C12=110.7639 C10-C12-H13=116.6717 C10-C12-C14=122.949 H13-C12-C14=119.8892 C12-C14-H15=122.0633 C12-C14-H16=121.9366 H15-C14-H16=115.9994 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760069 1.217623 -0.211620 2 6 0 1.341093 -1.192585 -0.297085 3 1 0 1.720964 -2.095541 0.145793 4 1 0 0.816305 1.258648 -1.293127 5 1 0 1.232899 2.109183 0.183690 6 1 0 0.894055 -1.296235 -1.264783 7 6 0 1.425086 -0.027106 0.310320 8 1 0 1.873376 0.037758 1.287055 9 1 0 -1.233056 2.108916 -0.183592 10 6 0 -0.760220 1.217550 0.211614 11 1 0 -0.816485 1.258524 1.293249 12 6 0 -1.425100 -0.027259 -0.310358 13 1 0 -1.873401 0.037568 -1.287144 14 6 0 -1.340955 -1.192724 0.297072 15 1 0 -1.720614 -2.095555 -0.145569 16 1 0 -0.893884 -1.296265 1.264776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6082732 3.6000780 2.3078319 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7711412428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.676703679 A.U. after 10 cycles Convg = 0.8919D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.00D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001167894 0.001207896 0.001166722 2 6 0.003617475 -0.012816834 0.003162598 3 1 0.000027162 -0.001915493 -0.000540973 4 1 -0.000015349 0.000239748 0.000232109 5 1 -0.000254211 -0.000019131 0.000003735 6 1 0.000084425 -0.000772539 0.000431722 7 6 0.001567075 -0.002995308 0.000084954 8 1 -0.000499979 -0.000369351 -0.000214549 9 1 0.000192744 0.000035875 -0.000104604 10 6 0.001178030 -0.000503489 0.001791297 11 1 -0.000089707 -0.000141410 0.000325317 12 6 -0.001525933 0.002678281 -0.001407697 13 1 0.000557631 0.000241295 -0.000311185 14 6 -0.003499226 0.012710875 -0.003436543 15 1 -0.000065738 0.001539153 -0.001201260 16 1 -0.000106502 0.000880433 0.000018357 ------------------------------------------------------------------- Cartesian Forces: Max 0.012816834 RMS 0.002942316 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009557( 1) 3 H 2 -0.000466( 2) 1 -0.000561( 16) 4 H 1 -0.000072( 3) 2 -0.000477( 17) 3 -0.002084( 30) 0 5 H 1 -0.000125( 4) 2 0.000247( 18) 3 0.000269( 31) 0 6 H 2 -0.000167( 5) 1 0.000883( 19) 4 0.001530( 32) 0 7 C 2 -0.011452( 6) 1 -0.016826( 20) 4 0.001022( 33) 0 8 H 7 -0.000457( 7) 2 0.000491( 21) 1 0.000717( 34) 0 9 H 1 0.000041( 8) 7 -0.000100( 22) 2 0.000606( 35) 0 10 C 1 0.018058( 9) 7 0.077056( 23) 2 0.028549( 36) 0 11 H 10 -0.000161( 10) 1 -0.000342( 24) 7 -0.000550( 37) 0 12 C 10 0.006667( 11) 1 0.076864( 25) 7 -0.018699( 38) 0 13 H 12 -0.000492( 12) 10 -0.000370( 26) 1 -0.000794( 39) 0 14 C 12 -0.001088( 13) 10 0.021715( 27) 1 0.030786( 40) 0 15 H 14 -0.000260( 14) 12 -0.001129( 28) 10 -0.003192( 41) 0 16 H 14 -0.000170( 15) 12 0.000759( 29) 10 0.001349( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.077055663 RMS 0.019107011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 22 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28486 B2 0.00100 0.39282 B3 0.00150 -0.00009 0.37144 B4 0.00691 0.00028 0.00406 0.37156 B5 -0.00184 0.00327 0.00067 -0.00015 0.40324 B6 -0.18114 0.00371 0.00426 -0.00720 0.00882 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00082 0.00010 0.00043 0.00059 0.00010 B9 0.02862 0.00051 0.00575 0.00500 -0.00305 B10 0.00001 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00527 0.00007 0.00018 -0.00066 0.00067 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00328 -0.00018 0.00035 -0.00008 0.00158 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00070 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00883 0.00078 0.00094 0.00108 -0.02129 A2 0.00964 -0.00093 -0.00364 -0.01618 0.00222 A3 0.07964 0.00215 -0.00687 0.00072 -0.00016 A4 0.00007 -0.02267 0.00137 -0.00060 -0.00063 A5 0.42602 -0.03504 0.02891 -0.00787 0.03618 A6 -0.00663 -0.00181 -0.00398 0.00118 0.00528 A7 -0.00692 -0.00027 0.00305 0.00282 -0.00052 A8 0.07072 0.00163 -0.01160 -0.01220 -0.00743 A9 -0.00200 0.00014 0.00397 -0.00065 -0.00024 A10 0.02811 0.00196 -0.00313 0.00569 -0.01155 A11 0.00021 0.00014 0.00109 -0.00012 0.00004 A12 -0.00071 0.00057 -0.00004 0.00035 0.00081 A13 0.00016 -0.00005 0.00006 0.00003 -0.00011 A14 0.00030 -0.00023 -0.00023 0.00004 -0.00010 D1 -0.00348 0.00038 0.01377 0.00396 -0.00213 D2 0.00437 -0.00010 -0.01454 -0.00415 0.00040 D3 0.00981 0.00162 -0.00219 -0.00054 -0.00725 D4 -0.00508 -0.00211 -0.00758 0.01105 0.01031 D5 -0.00305 -0.00037 -0.00016 0.00057 0.00075 D6 -0.00011 -0.00006 -0.00063 -0.00003 -0.00016 D7 0.04507 0.00186 0.01332 -0.01422 -0.01465 D8 -0.00147 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00065 0.00069 -0.00158 0.00062 -0.00451 D10 0.00045 0.00014 -0.00057 0.00025 -0.00050 D11 0.00081 0.00081 -0.00099 -0.00034 -0.00301 D12 -0.00044 -0.00015 0.00001 0.00038 -0.00059 D13 0.00061 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85535 B7 0.01251 0.38683 B8 -0.00006 0.00037 0.22522 B9 -0.02959 0.00032 -0.10921 0.34023 B10 0.00054 0.00040 -0.00040 0.00912 0.37116 B11 0.00724 -0.00020 -0.00549 0.03977 0.00498 B12 -0.00012 -0.00005 0.00090 0.00035 -0.00028 B13 -0.00220 -0.00003 -0.00040 -0.00525 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00103 0.00006 0.00006 -0.00310 0.00067 A1 0.02896 -0.00217 0.00009 -0.00043 0.00006 A2 0.02756 0.00451 0.00046 -0.01015 -0.00032 A3 -0.09255 -0.00109 0.00197 -0.03032 0.00005 A4 0.04072 0.00535 0.00011 0.00463 -0.00022 A5 -0.14364 0.05038 0.00012 0.01910 0.00166 A6 0.01380 0.00450 -0.00040 0.00019 -0.00100 A7 0.00145 -0.00112 0.63577 -0.19835 0.02532 A8 -0.06773 0.00254 -0.61810 0.32204 -0.03050 A9 0.00026 0.00091 0.00360 0.03104 -0.00300 A10 -0.03036 -0.00014 0.00677 0.17006 -0.00884 A11 0.00010 0.00001 0.00054 -0.00117 0.00392 A12 0.00129 0.00061 -0.00257 0.03990 -0.00479 A13 -0.00035 0.00024 -0.00002 0.00093 0.00069 A14 -0.00082 0.00029 0.00003 0.00364 0.00152 D1 0.00331 0.00039 0.00228 -0.02174 0.00048 D2 -0.00110 -0.00066 -0.00165 0.02263 -0.00047 D3 -0.01063 -0.00083 0.00100 0.00858 0.00013 D4 0.02204 0.00165 0.00008 -0.03289 -0.00463 D5 0.00156 0.00262 -0.00042 -0.00016 0.00067 D6 -0.00009 0.00041 -0.01935 0.01289 -0.02670 D7 -0.04660 -0.00076 0.01893 0.04329 0.02929 D8 0.00078 0.00003 0.00748 -0.02212 -0.00428 D9 0.01080 0.00013 -0.01270 -0.00524 -0.01451 D10 -0.00076 0.00008 -0.00013 0.00031 0.00064 D11 -0.00010 0.00054 -0.00046 0.05180 -0.00064 D12 0.00105 0.00006 0.00054 0.00186 -0.00150 D13 -0.00094 0.00035 0.00022 0.00795 -0.00177 B11 B12 B13 B14 B15 B11 0.31669 B12 0.00465 0.38671 B13 0.01720 0.00743 0.73094 B14 -0.00046 0.00126 0.00611 0.39347 B15 -0.00002 -0.00014 0.00537 0.00327 0.40322 A1 0.00012 0.00022 -0.00021 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00100 -0.00007 -0.00004 A3 -0.00261 -0.00044 -0.00163 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00075 -0.00020 -0.00009 A5 -0.00880 -0.00124 0.00579 -0.00058 0.00038 A6 0.00020 -0.00002 -0.00072 -0.00016 0.00003 A7 0.05284 0.00316 0.00639 0.00319 -0.00118 A8 -0.03331 -0.00419 -0.00745 -0.00142 -0.01047 A9 -0.02705 -0.00227 0.00318 0.00033 -0.00146 A10 0.00893 -0.00043 -0.01194 0.00053 -0.00903 A11 0.03544 -0.00405 -0.04245 0.00174 -0.00511 A12 0.06190 -0.02508 0.00486 0.00816 -0.01504 A13 0.00536 -0.00223 0.04018 0.00085 -0.02161 A14 -0.00127 0.00540 0.04167 -0.02272 -0.00014 D1 -0.00187 -0.00056 -0.00075 -0.00019 -0.00043 D2 0.00175 0.00061 0.00101 0.00010 0.00011 D3 0.00105 0.00039 -0.00094 0.00038 0.00029 D4 0.00477 -0.00073 0.00109 -0.00032 0.00040 D5 -0.00045 -0.00008 0.00049 -0.00012 0.00048 D6 0.04807 -0.00200 0.00991 0.00192 0.00040 D7 -0.05506 0.00250 -0.00909 -0.00106 -0.00436 D8 0.03471 0.00387 -0.00158 -0.00083 0.00182 D9 -0.00156 -0.00533 0.01738 0.00290 -0.00605 D10 0.00622 -0.00322 -0.00299 0.00060 -0.00141 D11 0.01990 0.00219 0.01141 0.00076 -0.01257 D12 0.00119 -0.00023 0.00017 0.00043 -0.00055 D13 0.00705 -0.00039 0.00097 0.00005 -0.00617 A1 A2 A3 A4 A5 A1 0.26965 A2 0.00075 0.27400 A3 0.00582 0.03341 0.27982 A4 0.11808 0.00119 -0.00091 0.27653 A5 -0.17339 0.19666 -0.07502 0.14729 2.49832 A6 -0.00344 -0.02004 0.00653 0.01813 -0.27364 A7 -0.00064 -0.00023 -0.00774 -0.00018 -0.01218 A8 0.00070 0.02784 0.07601 0.01312 0.02680 A9 0.00018 -0.00785 0.00634 -0.00045 -0.01146 A10 0.00010 0.00739 -0.02327 0.01563 -0.06626 A11 0.00012 -0.00092 0.00014 0.00030 -0.00299 A12 0.00104 -0.00098 -0.00251 0.00002 -0.00933 A13 0.00043 -0.00004 -0.00062 -0.00007 -0.00154 A14 -0.00019 -0.00002 -0.00010 -0.00051 0.00059 D1 0.00405 -0.07869 -0.00372 0.00617 -0.01710 D2 0.00133 0.07725 0.00127 0.00080 0.00414 D3 -0.00461 -0.00215 -0.00276 -0.00588 -0.00134 D4 0.00049 0.09270 -0.02680 -0.00098 0.11386 D5 -0.00507 -0.00072 0.00076 0.00091 0.00924 D6 -0.00010 -0.00215 0.00200 -0.00014 0.00373 D7 -0.00209 -0.02163 0.09370 0.01534 -0.07669 D8 -0.00004 0.00271 -0.00007 -0.00017 -0.00047 D9 -0.00276 0.00430 -0.00475 0.00164 0.00362 D10 -0.00043 0.00007 -0.00092 -0.00029 -0.00033 D11 -0.00066 0.00010 -0.00070 0.00323 -0.01605 D12 -0.00003 0.00024 -0.00184 0.00076 0.00111 D13 -0.00010 -0.00053 -0.00163 -0.00024 0.00331 A6 A7 A8 A9 A10 A6 0.29786 A7 0.00216 3.57570 A8 -0.00219 -3.61726 4.45128 A9 -0.00132 -0.07349 0.05372 0.27100 A10 -0.00016 -0.09888 0.49787 0.04826 0.78100 A11 0.00018 -0.00911 0.00751 -0.01302 -0.00932 A12 -0.00131 0.04702 0.04013 0.00796 0.05833 A13 0.00000 0.00644 -0.00672 0.00031 -0.00015 A14 -0.00026 -0.00349 0.01646 0.00013 0.01034 D1 0.00016 -0.00820 0.06528 0.00392 -0.01494 D2 0.00042 0.00672 -0.05641 -0.00415 0.01509 D3 0.00090 -0.00313 0.04483 0.00073 0.04058 D4 -0.01008 0.00017 -0.00953 -0.03320 -0.01701 D5 -0.00634 0.00036 -0.00951 0.00072 -0.00323 D6 -0.00183 -0.02656 0.03181 0.09009 -0.10689 D7 -0.00068 0.02591 0.15790 -0.06167 0.25043 D8 0.00057 -0.13739 0.14554 -0.01215 -0.06894 D9 0.00047 0.15628 -0.24492 0.07393 -0.08904 D10 0.00003 -0.00385 0.00685 -0.00488 0.00720 D11 -0.00024 -0.00897 0.18018 -0.00095 0.17320 D12 0.00030 -0.00536 0.00445 0.00247 0.01778 D13 0.00009 -0.00399 0.03765 0.00309 0.03931 A11 A12 A13 A14 D1 A11 0.29679 A12 0.15317 0.40441 A13 0.00324 0.02535 0.27209 A14 -0.01824 -0.01331 0.11927 0.27673 D1 -0.00148 -0.00061 -0.00026 0.00043 0.15481 D2 0.00131 0.00036 0.00034 -0.00002 -0.12665 D3 -0.00002 -0.00106 -0.00015 -0.00021 -0.00997 D4 0.00026 0.00174 0.00031 0.00030 -0.07636 D5 0.00010 -0.00088 0.00040 0.00027 0.01725 D6 -0.00667 0.03480 0.00642 0.00043 -0.00039 D7 0.00569 -0.02260 -0.00783 0.00095 0.07862 D8 0.01619 -0.00064 0.00037 0.00134 0.00148 D9 -0.02343 0.02843 0.00154 -0.00044 0.00071 D10 0.01337 0.01420 0.00022 0.00032 -0.00020 D11 -0.00786 0.05400 -0.00220 0.01223 0.00186 D12 0.00348 0.00057 -0.00362 -0.00043 -0.00080 D13 0.00468 0.01501 0.00052 0.00387 -0.00112 D2 D3 D4 D5 D6 D2 0.12623 D3 0.00002 0.13886 D4 0.05710 -0.13209 0.40796 D5 -0.00016 0.04889 -0.06921 0.09557 D6 0.00029 -0.00024 0.00069 0.00076 0.49980 D7 -0.07791 0.04445 -0.27214 -0.00273 -0.50348 D8 -0.00140 -0.00043 -0.00111 0.00000 0.15704 D9 -0.00063 0.01372 -0.01663 -0.00104 0.18057 D10 0.00025 -0.00071 0.00149 -0.00064 -0.00132 D11 -0.00140 0.01648 -0.01696 -0.00198 0.00256 D12 0.00119 -0.00029 0.00146 -0.00018 -0.00618 D13 0.00100 -0.00048 0.00112 0.00060 -0.00219 D7 D8 D9 D10 D11 D7 0.88512 D8 -0.15479 0.24092 D9 -0.15992 -0.12505 0.28590 D10 0.00301 0.00193 -0.00156 0.10272 D11 0.07695 0.00508 0.01494 -0.09693 0.22532 D12 0.00501 -0.00203 -0.00156 -0.03219 0.03248 D13 0.01437 -0.00097 0.01092 -0.04256 0.07948 D12 D13 D12 0.08959 D13 -0.01479 0.09965 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 104.48459 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68789 0.00006 -0.00054 0.00155 0.00100 4.68889 B2 2.03159 -0.00079 0.00062 -0.00252 -0.00190 2.02968 B3 2.04798 -0.00012 0.00011 -0.00040 -0.00029 2.04769 B4 2.04817 0.00003 -0.00006 0.00020 0.00014 2.04831 B5 2.02388 0.00022 -0.00023 0.00079 0.00056 2.02445 B6 2.48866 0.00003 0.00001 0.00003 0.00004 2.48870 B7 2.03458 -0.00058 0.00048 -0.00187 -0.00139 2.03319 B8 4.12625 0.00011 0.00045 -0.00116 -0.00071 4.12554 B9 2.98218 -0.00006 0.00072 -0.00195 -0.00124 2.98094 B10 2.04822 -0.00021 0.00019 -0.00071 -0.00052 2.04771 B11 2.84344 0.00000 -0.00017 0.00051 0.00034 2.84377 B12 2.03467 -0.00062 0.00051 -0.00199 -0.00148 2.03319 B13 2.48868 0.00003 0.00002 0.00000 0.00002 2.48869 B14 2.03106 -0.00058 0.00047 -0.00184 -0.00137 2.02969 B15 2.02390 0.00021 -0.00022 0.00077 0.00055 2.02445 A1 2.65643 0.00002 0.00000 0.00003 0.00003 2.65645 A2 1.56104 0.00001 0.00041 -0.00114 -0.00073 1.56031 A3 2.35972 -0.00001 0.00083 -0.00232 -0.00149 2.35823 A4 1.59819 -0.00002 0.00002 -0.00011 -0.00009 1.59810 A5 0.53399 -0.00001 0.00015 -0.00041 -0.00026 0.53373 A6 2.09243 -0.00001 0.00003 -0.00008 -0.00005 2.09237 A7 2.39891 0.00012 -0.00052 0.00145 0.00093 2.39984 A8 1.90997 -0.00004 -0.00041 0.00111 0.00070 1.91068 A9 1.89404 0.00000 -0.00013 0.00037 0.00025 1.89429 A10 1.90995 0.00002 -0.00041 0.00113 0.00072 1.91067 A11 2.03630 0.00001 0.00008 -0.00019 -0.00011 2.03619 A12 2.14587 0.00001 -0.00031 0.00080 0.00050 2.14636 A13 2.13041 0.00001 0.00004 -0.00011 -0.00007 2.13034 A14 2.12820 -0.00002 0.00005 -0.00017 -0.00012 2.12808 D1 2.76230 -0.00001 0.00164 -0.00441 -0.00277 2.75953 D2 0.74653 -0.00001 0.00064 -0.00165 -0.00101 0.74552 D3 -0.50232 -0.00003 0.00041 -0.00107 -0.00066 -0.50298 D4 2.52445 0.00001 -0.00126 0.00354 0.00229 2.52674 D5 2.99667 0.00001 -0.00167 0.00462 0.00295 2.99962 D6 1.40842 -0.00001 -0.00236 0.00668 0.00433 1.41275 D7 1.42015 0.00001 -0.00176 0.00496 0.00320 1.42336 D8 1.10997 0.00002 0.00084 -0.00246 -0.00161 1.10836 D9 -1.00142 0.00003 0.00097 -0.00284 -0.00188 -1.00330 D10 -1.58085 0.00000 -0.00014 0.00048 0.00035 -1.58050 D11 1.42016 0.00001 -0.00176 0.00498 0.00322 1.42337 D12 -3.01162 -0.00002 0.00156 -0.00432 -0.00275 -3.01438 D13 0.13535 -0.00002 0.00197 -0.00547 -0.00350 0.13186 Item Value Threshold Pt 42 Converged? Maximum Force 0.000793 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.004328 0.001800 NO RMS Displacement 0.001598 0.001200 NO Predicted change in energy=-5.896609D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.481256( 1) 3 3 H 2 1.074062( 2) 1 152.204( 16) 4 4 H 1 1.083592( 3) 2 89.399( 17) 3 158.109( 30) 0 5 5 H 1 1.083917( 4) 2 135.117( 18) 3 42.715( 31) 0 6 6 H 2 1.071291( 5) 1 91.565( 19) 4 -28.819( 32) 0 7 7 C 2 1.316961( 6) 1 30.580( 20) 4 144.771( 33) 0 8 8 H 7 1.075918( 7) 2 119.884( 21) 1 171.865( 34) 0 9 9 H 1 2.183141( 8) 7 137.501( 22) 2 80.945( 35) 0 10 10 C 1 1.577447( 9) 7 109.474( 23) 2 81.552( 36) 0 11 11 H 10 1.083600( 10) 1 108.535( 24) 7 63.504( 37) 0 12 12 C 10 1.504861( 11) 1 109.473( 25) 7 -57.485( 38) 0 13 13 H 12 1.075917( 12) 10 116.665( 26) 1 -90.556( 39) 0 14 14 C 12 1.316959( 13) 10 122.978( 27) 1 81.553( 40) 0 15 15 H 14 1.074065( 14) 12 122.059( 28) 10 -172.711( 41) 0 16 16 H 14 1.071291( 15) 12 121.930( 29) 10 7.555( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.481256 3 1 0 0.500868 0.000000 3.431382 4 1 0 -1.005407 -0.403980 0.011361 5 1 0 0.561985 -0.518859 -0.768007 6 1 0 -1.063072 0.129176 2.510506 7 6 0 0.651926 -0.154566 1.347462 8 1 0 1.721333 -0.272457 1.355757 9 1 0 -0.563542 1.630496 -1.337913 10 6 0 -0.078804 1.530538 -0.373607 11 1 0 0.930091 1.915626 -0.463195 12 6 0 -0.838507 2.269291 0.694898 13 1 0 -1.902205 2.356204 0.558554 14 6 0 -0.287465 2.662059 1.824706 15 1 0 -0.866245 3.085219 2.624434 16 1 0 0.766539 2.582058 1.998886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.481256 0.000000 3 H 3.467744 1.074062 0.000000 4 H 1.083592 2.697113 3.758804 0.000000 5 H 1.083917 3.338076 4.231763 1.754232 0.000000 6 H 2.729368 1.071291 1.819508 2.556033 3.716102 7 C 1.504842 1.316961 2.095098 2.143391 2.148489 8 H 2.208008 2.074601 2.423218 3.042994 2.432114 9 H 2.183141 4.190721 5.151471 2.480902 2.492254 10 C 1.577447 3.240216 4.142042 2.179255 2.183161 11 H 2.179275 3.633797 4.361374 3.058092 2.480953 12 C 2.517073 3.007299 3.798941 2.764317 3.446048 13 H 3.079296 3.587041 4.424884 2.953351 4.012230 14 C 3.240177 2.756855 3.207714 3.633765 4.190700 15 H 4.142054 3.207718 3.469688 4.361424 5.151492 16 H 3.354124 2.736290 2.964734 4.000808 4.160916 6 7 8 9 10 6 H 0.000000 7 C 2.091507 0.000000 8 H 3.040998 1.075918 0.000000 9 H 4.160988 3.446018 4.012199 0.000000 10 C 3.354208 2.517066 3.079284 1.083903 0.000000 11 H 4.000875 2.764335 2.953364 1.754243 1.083600 12 C 2.815485 2.919299 3.667424 2.148484 1.504861 13 H 3.077973 3.667414 4.547024 2.432131 2.208040 14 C 2.736308 3.007256 3.586999 3.338038 2.481222 15 H 2.964778 3.798908 4.424826 4.231790 3.467758 16 H 3.102557 2.815422 3.077905 3.716021 2.729290 11 12 13 14 15 11 H 0.000000 12 C 2.143408 0.000000 13 H 3.043022 1.075917 0.000000 14 C 2.697054 1.316959 2.074626 0.000000 15 H 3.758753 2.095142 2.423332 1.074065 0.000000 16 H 2.555919 2.091502 3.041013 1.071291 1.819469 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2036 C2-C1-H4= 89.3992 C2-C1-H5=135.1169 H4-C1-H5=108.0612 C1-C2-H6= 91.5646 H3-C2-H6=116.0146 C1-C2-C7= 30.5803 H3-C2-C7=122.0549 H6-C2-C7=121.9301 C2-C7-H8=119.8842 C2-C1-H9=127.795 H4-C1-H9= 92.5997 H5-C1-H9= 93.2747 C2-C1-C10=103.7003 H4-C1-C10=108.5335 H5-C1-C10=108.8166 H9-C1-C10= 28.0314 C1-C10-H11=108.5347 C1-C10-C12=109.4732 H11-C10-C12=110.7489 C10-C12-H13=116.6653 C10-C12-C14=122.9776 H13-C12-C14=119.887 C12-C14-H15=122.0593 C12-C14-H16=121.9298 H15-C14-H16=116.0104 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759784 1.217035 0.211495 2 6 0 -1.346173 -1.192429 0.296700 3 1 0 -1.728837 -2.093372 -0.145432 4 1 0 -0.816305 1.257330 1.292862 5 1 0 -1.232510 2.109015 -0.183193 6 1 0 -0.898770 -1.297214 1.264437 7 6 0 -1.426077 -0.026904 -0.311209 8 1 0 -1.873983 0.039045 -1.287237 9 1 0 1.232668 2.108909 0.183178 10 6 0 0.759889 1.216974 -0.211510 11 1 0 0.816435 1.257230 -1.292884 12 6 0 1.426090 -0.027015 0.311246 13 1 0 1.873988 0.038901 1.287279 14 6 0 1.346060 -1.192509 -0.296702 15 1 0 1.728648 -2.093544 0.145312 16 1 0 0.898634 -1.297209 -1.264437 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6108286 3.5882292 2.3036774 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6869631773 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.677055453 A.U. after 13 cycles Convg = 0.2162D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.97D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001053743 0.001161967 0.001172347 2 6 0.003126569 -0.012487587 0.002415605 3 1 0.000374808 -0.001862924 0.000111236 4 1 -0.000122831 0.000197514 0.000234958 5 1 -0.000270173 -0.000005851 0.000023895 6 1 0.000270120 -0.000793034 0.000411417 7 6 0.000977539 -0.002927994 0.000136835 8 1 0.000042986 -0.000421477 -0.000212434 9 1 0.000265929 0.000023296 0.000031242 10 6 0.000924288 -0.000475668 0.001668163 11 1 0.000092479 -0.000068597 0.000308146 12 6 -0.000913161 0.002641343 -0.001299870 13 1 -0.000015279 0.000278854 -0.000383646 14 6 -0.003061453 0.012157161 -0.003806607 15 1 -0.000352015 0.001696296 -0.000787597 16 1 -0.000286063 0.000886699 -0.000023689 ------------------------------------------------------------------- Cartesian Forces: Max 0.012487587 RMS 0.002812745 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009364( 1) 3 H 2 0.000273( 2) 1 -0.000568( 16) 4 H 1 0.000043( 3) 2 -0.000480( 17) 3 -0.002034( 30) 0 5 H 1 -0.000154( 4) 2 0.000248( 18) 3 0.000271( 31) 0 6 H 2 -0.000352( 5) 1 0.000853( 19) 4 0.001527( 32) 0 7 C 2 -0.011286( 6) 1 -0.016526( 20) 4 0.000976( 33) 0 8 H 7 0.000087( 7) 2 0.000493( 21) 1 0.000701( 34) 0 9 H 1 -0.000070( 8) 7 -0.000543( 22) 2 0.000623( 35) 0 10 C 1 0.017812( 9) 7 0.075864( 23) 2 0.027863( 36) 0 11 H 10 0.000036( 10) 1 -0.000336( 24) 7 -0.000549( 37) 0 12 C 10 0.006532( 11) 1 0.075229( 25) 7 -0.018561( 38) 0 13 H 12 0.000086( 12) 10 -0.000379( 26) 1 -0.000777( 39) 0 14 C 12 -0.001114( 13) 10 0.021265( 27) 1 0.030105( 40) 0 15 H 14 0.000272( 14) 12 -0.001105( 28) 10 -0.003102( 41) 0 16 H 14 -0.000352( 15) 12 0.000740( 29) 10 0.001343( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.075863572 RMS 0.018751824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 23 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28461 B2 0.00100 0.39517 B3 0.00150 -0.00009 0.37177 B4 0.00692 0.00028 0.00406 0.37138 B5 -0.00183 0.00327 0.00067 -0.00015 0.40253 B6 -0.18110 0.00370 0.00426 -0.00721 0.00884 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00083 0.00010 0.00043 0.00059 0.00010 B9 0.02831 0.00051 0.00577 0.00503 -0.00302 B10 0.00002 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00517 0.00008 0.00020 -0.00066 0.00065 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00318 -0.00018 0.00035 -0.00008 0.00157 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00068 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00879 0.00080 0.00093 0.00108 -0.02134 A2 0.00960 -0.00093 -0.00365 -0.01615 0.00222 A3 0.07957 0.00214 -0.00683 0.00072 -0.00016 A4 0.00001 -0.02263 0.00137 -0.00060 -0.00061 A5 0.42577 -0.03502 0.02892 -0.00784 0.03621 A6 -0.00665 -0.00181 -0.00398 0.00117 0.00528 A7 -0.00692 -0.00027 0.00304 0.00284 -0.00052 A8 0.07027 0.00165 -0.01159 -0.01221 -0.00736 A9 -0.00197 0.00014 0.00398 -0.00065 -0.00024 A10 0.02756 0.00196 -0.00311 0.00572 -0.01144 A11 0.00020 0.00013 0.00110 -0.00012 0.00004 A12 -0.00065 0.00057 -0.00002 0.00035 0.00079 A13 0.00016 -0.00005 0.00006 0.00003 -0.00011 A14 0.00030 -0.00022 -0.00023 0.00004 -0.00010 D1 -0.00359 0.00037 0.01380 0.00396 -0.00210 D2 0.00450 -0.00009 -0.01457 -0.00415 0.00040 D3 0.00964 0.00160 -0.00218 -0.00054 -0.00710 D4 -0.00489 -0.00208 -0.00763 0.01109 0.01014 D5 -0.00307 -0.00036 -0.00016 0.00058 0.00074 D6 -0.00010 -0.00006 -0.00063 -0.00002 -0.00016 D7 0.04450 0.00186 0.01333 -0.01425 -0.01445 D8 -0.00148 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00076 0.00068 -0.00158 0.00062 -0.00442 D10 0.00044 0.00014 -0.00057 0.00025 -0.00049 D11 0.00081 0.00082 -0.00098 -0.00033 -0.00299 D12 -0.00044 -0.00015 0.00001 0.00039 -0.00058 D13 0.00059 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85546 B7 0.01249 0.38852 B8 -0.00006 0.00037 0.22504 B9 -0.02928 0.00033 -0.10913 0.34006 B10 0.00053 0.00040 -0.00040 0.00913 0.37176 B11 0.00708 -0.00019 -0.00547 0.03949 0.00497 B12 -0.00012 -0.00005 0.00090 0.00036 -0.00028 B13 -0.00205 -0.00003 -0.00041 -0.00522 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00104 0.00006 0.00006 -0.00307 0.00067 A1 0.02904 -0.00217 0.00010 -0.00043 0.00006 A2 0.02768 0.00451 0.00046 -0.01024 -0.00033 A3 -0.09248 -0.00109 0.00198 -0.03042 0.00005 A4 0.04078 0.00535 0.00011 0.00453 -0.00022 A5 -0.14359 0.05035 0.00012 0.01925 0.00167 A6 0.01382 0.00450 -0.00040 0.00021 -0.00100 A7 0.00146 -0.00112 0.63443 -0.19747 0.02541 A8 -0.06720 0.00255 -0.61671 0.31811 -0.03054 A9 0.00022 0.00091 0.00359 0.03105 -0.00297 A10 -0.02991 -0.00013 0.00680 0.16704 -0.00882 A11 0.00010 0.00001 0.00054 -0.00118 0.00392 A12 0.00115 0.00061 -0.00255 0.03928 -0.00482 A13 -0.00033 0.00024 -0.00002 0.00093 0.00069 A14 -0.00080 0.00029 0.00003 0.00357 0.00152 D1 0.00342 0.00040 0.00228 -0.02176 0.00048 D2 -0.00127 -0.00066 -0.00166 0.02263 -0.00047 D3 -0.01035 -0.00081 0.00100 0.00831 0.00013 D4 0.02177 0.00161 0.00006 -0.03260 -0.00463 D5 0.00155 0.00258 -0.00042 -0.00014 0.00067 D6 -0.00011 0.00041 -0.01835 0.01257 -0.02661 D7 -0.04614 -0.00075 0.01796 0.04229 0.02921 D8 0.00079 0.00003 0.00747 -0.02212 -0.00429 D9 0.01088 0.00013 -0.01271 -0.00501 -0.01450 D10 -0.00074 0.00008 -0.00014 0.00031 0.00064 D11 -0.00014 0.00054 -0.00047 0.05056 -0.00064 D12 0.00101 0.00006 0.00054 0.00184 -0.00149 D13 -0.00086 0.00034 0.00022 0.00772 -0.00177 B11 B12 B13 B14 B15 B11 0.31649 B12 0.00464 0.38853 B13 0.01710 0.00742 0.73099 B14 -0.00046 0.00126 0.00610 0.39516 B15 -0.00002 -0.00014 0.00541 0.00327 0.40253 A1 0.00012 0.00022 -0.00019 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00098 -0.00007 -0.00004 A3 -0.00262 -0.00044 -0.00164 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00073 -0.00020 -0.00009 A5 -0.00872 -0.00124 0.00576 -0.00058 0.00036 A6 0.00020 -0.00002 -0.00072 -0.00015 0.00003 A7 0.05269 0.00317 0.00634 0.00317 -0.00118 A8 -0.03356 -0.00419 -0.00759 -0.00141 -0.01036 A9 -0.02707 -0.00227 0.00316 0.00033 -0.00146 A10 0.00867 -0.00041 -0.01197 0.00056 -0.00895 A11 0.03548 -0.00407 -0.04246 0.00174 -0.00512 A12 0.06174 -0.02507 0.00472 0.00817 -0.01500 A13 0.00534 -0.00223 0.04020 0.00088 -0.02164 A14 -0.00129 0.00539 0.04167 -0.02269 -0.00014 D1 -0.00188 -0.00056 -0.00077 -0.00018 -0.00043 D2 0.00176 0.00061 0.00100 0.00010 0.00010 D3 0.00103 0.00039 -0.00086 0.00038 0.00029 D4 0.00477 -0.00072 0.00105 -0.00032 0.00040 D5 -0.00044 -0.00008 0.00048 -0.00012 0.00048 D6 0.04808 -0.00200 0.00986 0.00192 0.00040 D7 -0.05503 0.00249 -0.00914 -0.00104 -0.00432 D8 0.03471 0.00386 -0.00158 -0.00083 0.00182 D9 -0.00165 -0.00533 0.01731 0.00289 -0.00596 D10 0.00620 -0.00317 -0.00292 0.00058 -0.00138 D11 0.01955 0.00213 0.01118 0.00078 -0.01240 D12 0.00124 -0.00022 0.00020 0.00041 -0.00055 D13 0.00695 -0.00038 0.00100 0.00007 -0.00605 A1 A2 A3 A4 A5 A1 0.26983 A2 0.00074 0.27410 A3 0.00581 0.03309 0.28000 A4 0.11812 0.00120 -0.00091 0.27659 A5 -0.17356 0.19715 -0.07498 0.14745 2.49925 A6 -0.00345 -0.02005 0.00653 0.01814 -0.27387 A7 -0.00066 -0.00026 -0.00775 -0.00018 -0.01223 A8 0.00069 0.02802 0.07620 0.01283 0.02800 A9 0.00018 -0.00789 0.00634 -0.00045 -0.01145 A10 0.00004 0.00736 -0.02332 0.01528 -0.06487 A11 0.00012 -0.00092 0.00013 0.00030 -0.00298 A12 0.00103 -0.00098 -0.00252 0.00002 -0.00916 A13 0.00042 -0.00004 -0.00063 -0.00007 -0.00152 A14 -0.00018 -0.00002 -0.00010 -0.00050 0.00060 D1 0.00397 -0.07874 -0.00374 0.00605 -0.01671 D2 0.00134 0.07730 0.00126 0.00080 0.00404 D3 -0.00460 -0.00215 -0.00277 -0.00580 -0.00113 D4 0.00054 0.09281 -0.02661 -0.00093 0.11321 D5 -0.00497 -0.00074 0.00074 0.00088 0.00874 D6 -0.00011 -0.00215 0.00199 -0.00014 0.00371 D7 -0.00212 -0.02194 0.09400 0.01498 -0.07564 D8 -0.00004 0.00272 -0.00008 -0.00017 -0.00047 D9 -0.00273 0.00428 -0.00476 0.00153 0.00378 D10 -0.00043 0.00007 -0.00092 -0.00030 -0.00029 D11 -0.00067 0.00009 -0.00069 0.00312 -0.01564 D12 -0.00003 0.00024 -0.00185 0.00074 0.00109 D13 -0.00010 -0.00052 -0.00164 -0.00025 0.00329 A6 A7 A8 A9 A10 A6 0.29796 A7 0.00216 3.56909 A8 -0.00215 -3.61059 4.43449 A9 -0.00132 -0.07381 0.05394 0.27116 A10 -0.00012 -0.09860 0.48840 0.04839 0.77110 A11 0.00018 -0.00908 0.00748 -0.01303 -0.00933 A12 -0.00129 0.04682 0.03860 0.00797 0.05711 A13 -0.00001 0.00641 -0.00675 0.00031 -0.00021 A14 -0.00026 -0.00350 0.01627 0.00013 0.01019 D1 0.00013 -0.00820 0.06528 0.00391 -0.01496 D2 0.00043 0.00672 -0.05635 -0.00414 0.01512 D3 0.00089 -0.00313 0.04379 0.00072 0.03935 D4 -0.01000 0.00019 -0.00852 -0.03318 -0.01580 D5 -0.00613 0.00036 -0.00940 0.00073 -0.00314 D6 -0.00182 -0.02248 0.02714 0.08986 -0.10688 D7 -0.00068 0.02184 0.15787 -0.06143 0.24594 D8 0.00057 -0.13797 0.14588 -0.01219 -0.06903 D9 0.00046 0.15574 -0.24434 0.07398 -0.08875 D10 0.00003 -0.00382 0.00672 -0.00485 0.00709 D11 -0.00023 -0.00890 0.17575 -0.00091 0.16867 D12 0.00029 -0.00539 0.00450 0.00246 0.01791 D13 0.00009 -0.00400 0.03660 0.00307 0.03840 A11 A12 A13 A14 D1 A11 0.29692 A12 0.15329 0.40411 A13 0.00325 0.02530 0.27216 A14 -0.01824 -0.01337 0.11926 0.27677 D1 -0.00148 -0.00062 -0.00027 0.00042 0.15521 D2 0.00131 0.00037 0.00034 -0.00002 -0.12708 D3 -0.00002 -0.00106 -0.00015 -0.00022 -0.00997 D4 0.00026 0.00174 0.00031 0.00031 -0.07642 D5 0.00010 -0.00085 0.00040 0.00028 0.01726 D6 -0.00667 0.03475 0.00641 0.00042 -0.00040 D7 0.00569 -0.02288 -0.00784 0.00090 0.07864 D8 0.01619 -0.00065 0.00037 0.00134 0.00147 D9 -0.02342 0.02810 0.00155 -0.00051 0.00071 D10 0.01317 0.01394 0.00022 0.00031 -0.00019 D11 -0.00766 0.05273 -0.00224 0.01204 0.00185 D12 0.00341 0.00069 -0.00350 -0.00038 -0.00081 D13 0.00459 0.01467 0.00040 0.00375 -0.00112 D2 D3 D4 D5 D6 D2 0.12664 D3 0.00001 0.13841 D4 0.05720 -0.13161 0.40727 D5 -0.00015 0.04894 -0.06927 0.09565 D6 0.00029 -0.00025 0.00071 0.00077 0.49901 D7 -0.07793 0.04324 -0.27093 -0.00267 -0.50268 D8 -0.00140 -0.00043 -0.00113 0.00001 0.15660 D9 -0.00065 0.01327 -0.01616 -0.00103 0.18060 D10 0.00024 -0.00071 0.00149 -0.00063 -0.00131 D11 -0.00139 0.01596 -0.01644 -0.00193 0.00259 D12 0.00119 -0.00029 0.00148 -0.00017 -0.00620 D13 0.00100 -0.00047 0.00112 0.00060 -0.00221 D7 D8 D9 D10 D11 D7 0.88085 D8 -0.15435 0.24088 D9 -0.16098 -0.12504 0.28575 D10 0.00293 0.00190 -0.00152 0.10280 D11 0.07461 0.00504 0.01398 -0.09712 0.22206 D12 0.00502 -0.00203 -0.00163 -0.03222 0.03252 D13 0.01393 -0.00098 0.01053 -0.04261 0.07848 D12 D13 D12 0.08955 D13 -0.01481 0.09934 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 86.84158 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68889 0.00000 -0.00137 -0.00538 -0.00675 4.68214 B2 2.02968 0.00006 0.00030 0.05130 0.05160 2.08128 B3 2.04769 0.00001 0.00008 0.00800 0.00809 2.05578 B4 2.04831 0.00000 -0.00011 -0.00241 -0.00252 2.04578 B5 2.02445 -0.00001 -0.00026 -0.01348 -0.01374 2.01071 B6 2.48870 -0.00002 0.00009 -0.00232 -0.00222 2.48647 B7 2.03319 0.00005 0.00028 0.03765 0.03793 2.07112 B8 4.12554 -0.00001 0.00141 -0.00535 -0.00393 4.12161 B9 2.98094 -0.00002 0.00189 0.00420 0.00610 2.98704 B10 2.04771 0.00001 0.00014 0.01404 0.01419 2.06189 B11 2.84377 -0.00001 -0.00045 -0.00098 -0.00143 2.84235 B12 2.03319 0.00005 0.00029 0.04013 0.04042 2.07361 B13 2.48869 -0.00002 0.00010 -0.00186 -0.00176 2.48693 B14 2.02969 0.00004 0.00028 0.03702 0.03731 2.06700 B15 2.02445 -0.00001 -0.00027 -0.01298 -0.01324 2.01120 A1 2.65645 0.00001 0.00003 -0.00147 -0.00144 2.65501 A2 1.56031 0.00000 0.00116 -0.00081 0.00035 1.56066 A3 2.35823 0.00000 0.00229 0.00137 0.00366 2.36189 A4 1.59810 0.00000 0.00001 0.00199 0.00200 1.60011 A5 0.53373 -0.00002 0.00040 0.00111 0.00151 0.53523 A6 2.09237 0.00000 0.00004 0.00146 0.00150 2.09387 A7 2.39984 0.00000 -0.00137 -0.00288 -0.00425 2.39559 A8 1.91068 0.00002 -0.00112 -0.00066 -0.00178 1.90889 A9 1.89429 -0.00001 -0.00034 -0.00024 -0.00058 1.89371 A10 1.91067 0.00001 -0.00112 -0.00102 -0.00215 1.90852 A11 2.03619 -0.00001 0.00025 -0.00064 -0.00039 2.03580 A12 2.14636 0.00002 -0.00083 -0.00119 -0.00201 2.14435 A13 2.13034 0.00001 0.00015 -0.00080 -0.00065 2.12969 A14 2.12808 -0.00001 0.00009 0.00206 0.00215 2.13023 D1 2.75953 -0.00001 0.00435 0.00844 0.01278 2.77231 D2 0.74552 -0.00001 0.00160 0.00754 0.00913 0.75465 D3 -0.50298 0.00000 0.00098 0.00615 0.00713 -0.49585 D4 2.52674 0.00000 -0.00356 0.00205 -0.00151 2.52523 D5 2.99962 0.00000 -0.00459 -0.00317 -0.00776 2.99186 D6 1.41275 -0.00002 -0.00669 0.00474 -0.00196 1.41080 D7 1.42336 -0.00002 -0.00494 0.00148 -0.00347 1.41989 D8 1.10836 0.00001 0.00247 -0.00461 -0.00215 1.10621 D9 -1.00330 0.00006 0.00278 -0.00357 -0.00079 -1.00409 D10 -1.58050 -0.00001 -0.00048 0.00415 0.00367 -1.57683 D11 1.42337 -0.00002 -0.00494 0.00108 -0.00387 1.41951 D12 -3.01438 -0.00001 0.00428 0.00335 0.00763 -3.00675 D13 0.13186 0.00000 0.00537 0.00496 0.01034 0.14220 Item Value Threshold Pt 42 Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.051599 0.001800 NO RMS Displacement 0.014232 0.001200 NO Predicted change in energy=-1.560805D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.477683( 1) 3 3 H 2 1.101367( 2) 1 152.121( 16) 4 4 H 1 1.087871( 3) 2 89.419( 17) 3 158.842( 30) 0 5 5 H 1 1.082582( 4) 2 135.326( 18) 3 43.238( 31) 0 6 6 H 2 1.064019( 5) 1 91.679( 19) 4 -28.410( 32) 0 7 7 C 2 1.315784( 6) 1 30.667( 20) 4 144.685( 33) 0 8 8 H 7 1.095992( 7) 2 119.970( 21) 1 171.421( 34) 0 9 9 H 1 2.181061( 8) 7 137.257( 22) 2 80.833( 35) 0 10 10 C 1 1.580673( 9) 7 109.372( 23) 2 81.354( 36) 0 11 11 H 10 1.091108( 10) 1 108.501( 24) 7 63.381( 37) 0 12 12 C 10 1.504105( 11) 1 109.350( 25) 7 -57.530( 38) 0 13 13 H 12 1.097306( 12) 10 116.643( 26) 1 -90.346( 39) 0 14 14 C 12 1.316029( 13) 10 122.862( 27) 1 81.332( 40) 0 15 15 H 14 1.093807( 14) 12 122.022( 28) 10 -172.274( 41) 0 16 16 H 14 1.064283( 15) 12 122.053( 29) 10 8.147( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.477683 3 1 0 0.515007 0.000000 3.451221 4 1 0 -1.014482 -0.392643 0.011025 5 1 0 0.554488 -0.521401 -0.769850 6 1 0 -1.055054 0.134257 2.508866 7 6 0 0.650723 -0.164134 1.345912 8 1 0 1.739131 -0.292599 1.353816 9 1 0 -0.540283 1.643452 -1.328226 10 6 0 -0.060820 1.535754 -0.369170 11 1 0 0.959802 1.911568 -0.456409 12 6 0 -0.812024 2.276638 0.702797 13 1 0 -1.896357 2.374332 0.565832 14 6 0 -0.255842 2.652513 1.834748 15 1 0 -0.840682 3.079036 2.654780 16 1 0 0.791069 2.566169 2.005695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.477683 0.000000 3 H 3.489436 1.101367 0.000000 4 H 1.087871 2.695875 3.785295 0.000000 5 H 1.082582 3.335534 4.253335 1.757274 0.000000 6 H 2.724990 1.064019 1.836070 2.553131 3.710861 7 C 1.503948 1.315784 2.116054 2.146404 2.147870 8 H 2.223288 2.091236 2.446058 3.065206 2.442475 9 H 2.181061 4.180644 5.163109 2.482769 2.489357 10 C 1.580673 3.235246 4.157585 2.184659 2.184270 11 H 2.187149 3.631007 4.372815 3.070127 2.486334 12 C 2.517218 2.998780 3.807614 2.764887 3.444570 13 H 3.090920 3.590097 4.447201 2.956630 4.021934 14 C 3.235364 2.741285 3.200472 3.629666 4.185007 15 H 4.151514 3.196650 3.457264 4.367173 5.161175 16 H 3.351690 2.726497 2.958205 3.999161 4.158450 6 7 8 9 10 6 H 0.000000 7 C 2.085948 0.000000 8 H 3.053493 1.095992 0.000000 9 H 4.155230 3.440476 4.017135 0.000000 10 C 3.351983 2.517423 3.090531 1.077623 0.000000 11 H 4.001417 2.766302 2.956793 1.755621 1.091108 12 C 2.812604 2.917292 3.678750 2.144720 1.504105 13 H 3.082386 3.679667 4.577140 2.441429 2.224104 14 C 2.726680 2.999053 3.589554 3.332194 2.478394 15 H 2.956175 3.802049 4.440255 4.244465 3.483415 16 H 3.094437 2.812395 3.081611 3.706607 2.725336 11 12 13 14 15 11 H 0.000000 12 C 2.148582 0.000000 13 H 3.068676 1.097306 0.000000 14 C 2.697441 1.316029 2.092564 0.000000 15 H 3.779447 2.110663 2.444333 1.093807 0.000000 16 H 2.553220 2.085971 3.054875 1.064283 1.829468 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.1209 C2-C1-H4= 89.4193 C2-C1-H5=135.3264 H4-C1-H5=108.1202 C1-C2-H6= 91.6794 H3-C2-H6=115.9612 C1-C2-C7= 30.6666 H3-C2-C7=121.9421 H6-C2-C7=122.0956 C2-C7-H8=119.9701 C2-C1-H9=127.5159 H4-C1-H9= 92.7014 H5-C1-H9= 93.252 C2-C1-C10=103.5063 H4-C1-C10=108.4911 H5-C1-C10=108.7575 H9-C1-C10= 27.8886 C1-C10-H11=108.5014 C1-C10-C12=109.3503 H11-C10-C12=110.7626 C10-C12-H13=116.6428 C10-C12-C14=122.8622 H13-C12-C14=119.9707 C12-C14-H15=122.022 C12-C14-H16=122.0532 H15-C14-H16=115.9235 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760082 1.217818 -0.214675 2 6 0 1.338030 -1.190036 -0.299111 3 1 0 1.723726 -2.115233 0.157242 4 1 0 0.812378 1.257105 -1.300578 5 1 0 1.232190 2.109555 0.177630 6 1 0 0.896543 -1.294341 -1.261580 7 6 0 1.425826 -0.025635 0.307312 8 1 0 1.881360 0.040693 1.301941 9 1 0 -1.231984 2.105043 -0.175532 10 6 0 -0.761276 1.217487 0.214275 11 1 0 -0.813936 1.256422 1.303415 12 6 0 -1.425937 -0.026806 -0.307542 13 1 0 -1.881938 0.039601 -1.303401 14 6 0 -1.337298 -1.191564 0.298605 15 1 0 -1.719537 -2.111269 -0.153555 16 1 0 -0.895364 -1.295150 1.261238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6025962 3.5990422 2.3085119 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5088341856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.675075024 A.U. after 13 cycles Convg = 0.4250D-08 -V/T = 2.0019 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.58D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003539361 0.001485731 0.001144159 2 6 0.016829300 -0.013650155 0.019823102 3 1 -0.008467777 -0.001982885 -0.016388366 4 1 0.002638649 0.001309218 0.000178928 5 1 0.000048891 -0.000477260 -0.000559019 6 1 -0.005056994 0.000102940 0.000812085 7 6 0.014927991 -0.004435138 -0.000708363 8 1 -0.013849464 0.001268504 -0.000244491 9 1 -0.001605088 0.000496281 -0.003821074 10 6 0.006952296 -0.000241150 0.004892457 11 1 -0.004656436 -0.001928731 0.000791119 12 6 -0.015295093 0.003440912 -0.003760764 13 1 0.014587921 -0.001014844 0.001584699 14 6 -0.015393038 0.018893072 0.006499136 15 1 0.007018051 -0.003591182 -0.011226075 16 1 0.004860151 0.000324687 0.000982467 ------------------------------------------------------------------- Cartesian Forces: Max 0.019823102 RMS 0.008082650 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009938( 1) 3 H 2 -0.018446( 2) 1 -0.000371( 16) 4 H 1 -0.002931( 3) 2 -0.000429( 17) 3 -0.002382( 30) 0 5 H 1 0.000652( 4) 2 0.000277( 18) 3 0.000452( 31) 0 6 H 2 0.005051( 5) 1 0.001336( 19) 4 0.001078( 32) 0 7 C 2 -0.010762( 6) 1 -0.017683( 20) 4 0.001856( 33) 0 8 H 7 -0.013904( 7) 2 0.000355( 21) 1 0.000631( 34) 0 9 H 1 0.003099( 8) 7 0.011493( 22) 2 0.000602( 35) 0 10 C 1 0.015561( 9) 7 0.065391( 23) 2 0.028071( 36) 0 11 H 10 -0.005083( 10) 1 -0.000579( 24) 7 -0.000650( 37) 0 12 C 10 0.006781( 11) 1 0.076787( 25) 7 -0.018675( 38) 0 13 H 12 -0.014704( 12) 10 -0.000146( 26) 1 -0.000713( 39) 0 14 C 12 -0.000243( 13) 10 0.023010( 27) 1 0.030496( 40) 0 15 H 14 -0.013569( 14) 12 -0.001269( 28) 10 -0.003361( 41) 0 16 H 14 0.004912( 15) 12 0.000913( 29) 10 0.001016( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.076786540 RMS 0.018755043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 24 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28595 B2 0.00099 0.33562 B3 0.00154 -0.00009 0.36247 B4 0.00691 0.00029 0.00405 0.37444 B5 -0.00183 0.00333 0.00067 -0.00016 0.42025 B6 -0.18156 0.00427 0.00426 -0.00722 0.00845 B7 0.00018 0.00130 -0.00028 0.00119 -0.00013 B8 0.00084 0.00011 0.00043 0.00058 0.00009 B9 0.02866 0.00049 0.00573 0.00496 -0.00303 B10 -0.00001 0.00004 -0.00091 0.00082 -0.00004 B11 -0.00544 0.00006 0.00016 -0.00064 0.00066 B12 -0.00007 -0.00005 0.00042 0.00008 0.00005 B13 0.00333 -0.00019 0.00035 -0.00009 0.00157 B14 0.00010 0.00014 0.00004 0.00003 0.00019 B15 0.00068 0.00019 -0.00003 -0.00002 -0.00008 A1 0.00879 0.00044 0.00096 0.00108 -0.02012 A2 0.00949 -0.00096 -0.00366 -0.01605 0.00217 A3 0.07986 0.00222 -0.00692 0.00077 -0.00018 A4 0.00011 -0.02339 0.00137 -0.00060 0.00041 A5 0.42627 -0.03564 0.02898 -0.00796 0.03594 A6 -0.00605 -0.00178 -0.00399 0.00124 0.00523 A7 -0.00683 -0.00029 0.00297 0.00280 -0.00050 A8 0.07104 0.00154 -0.01154 -0.01214 -0.00738 A9 -0.00203 0.00014 0.00395 -0.00063 -0.00024 A10 0.02784 0.00185 -0.00321 0.00566 -0.01145 A11 0.00022 0.00014 0.00110 -0.00013 0.00005 A12 -0.00080 0.00053 -0.00003 0.00035 0.00079 A13 0.00016 -0.00006 0.00006 0.00002 -0.00011 A14 0.00027 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00352 0.00038 0.01378 0.00387 -0.00210 D2 0.00437 -0.00010 -0.01455 -0.00406 0.00040 D3 0.00968 0.00167 -0.00219 -0.00054 -0.00723 D4 -0.00496 -0.00216 -0.00756 0.01096 0.01028 D5 -0.00299 -0.00041 -0.00013 0.00058 0.00075 D6 -0.00015 -0.00006 -0.00059 -0.00003 -0.00015 D7 0.04489 0.00184 0.01325 -0.01416 -0.01447 D8 -0.00146 -0.00004 0.00063 0.00014 -0.00010 D9 -0.00087 0.00073 -0.00161 0.00062 -0.00439 D10 0.00045 0.00014 -0.00056 0.00024 -0.00047 D11 0.00069 0.00076 -0.00099 -0.00034 -0.00295 D12 -0.00043 -0.00015 0.00001 0.00037 -0.00056 D13 0.00064 0.00032 0.00011 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85948 B7 0.01291 0.34449 B8 -0.00009 0.00037 0.23098 B9 -0.02966 0.00031 -0.11127 0.33734 B10 0.00056 0.00042 -0.00049 0.00922 0.35553 B11 0.00743 -0.00020 -0.00569 0.04003 0.00508 B12 -0.00015 -0.00006 0.00088 0.00036 -0.00028 B13 -0.00228 -0.00004 -0.00040 -0.00535 0.00140 B14 -0.00031 -0.00005 -0.00035 0.00129 -0.00009 B15 0.00103 0.00005 0.00007 -0.00310 0.00067 A1 0.02849 -0.00217 0.00008 -0.00042 0.00006 A2 0.02774 0.00461 0.00045 -0.00992 -0.00032 A3 -0.09267 -0.00103 0.00200 -0.03031 0.00003 A4 0.04077 0.00541 0.00012 0.00458 -0.00022 A5 -0.14341 0.05145 0.00011 0.01913 0.00160 A6 0.01326 0.00430 -0.00037 0.00023 -0.00100 A7 0.00138 -0.00114 0.66343 -0.21616 0.02574 A8 -0.06802 0.00251 -0.64567 0.34053 -0.03094 A9 0.00027 0.00095 0.00381 0.03042 -0.00311 A10 -0.03012 -0.00013 0.00701 0.17037 -0.00889 A11 0.00008 0.00000 0.00049 -0.00121 0.00395 A12 0.00132 0.00062 -0.00265 0.04003 -0.00476 A13 -0.00036 0.00024 -0.00003 0.00096 0.00071 A14 -0.00081 0.00029 0.00004 0.00355 0.00153 D1 0.00336 0.00036 0.00230 -0.02170 0.00045 D2 -0.00107 -0.00064 -0.00168 0.02259 -0.00044 D3 -0.01092 -0.00089 0.00099 0.00851 0.00014 D4 0.02233 0.00179 0.00005 -0.03249 -0.00461 D5 0.00156 0.00269 -0.00042 -0.00023 0.00067 D6 -0.00007 0.00044 -0.01747 0.01246 -0.02719 D7 -0.04634 -0.00077 0.01707 0.04364 0.02974 D8 0.00075 0.00003 0.00786 -0.02225 -0.00446 D9 0.01115 0.00012 -0.01302 -0.00543 -0.01464 D10 -0.00077 0.00008 -0.00013 0.00036 0.00065 D11 0.00014 0.00053 -0.00044 0.05189 -0.00066 D12 0.00108 0.00007 0.00054 0.00186 -0.00149 D13 -0.00096 0.00035 0.00023 0.00789 -0.00177 B11 B12 B13 B14 B15 B11 0.31719 B12 0.00484 0.34175 B13 0.01737 0.00778 0.73414 B14 -0.00048 0.00130 0.00653 0.35127 B15 -0.00003 -0.00013 0.00507 0.00333 0.41957 A1 0.00011 0.00022 -0.00024 -0.00003 -0.00001 A2 -0.00015 -0.00020 -0.00100 -0.00007 -0.00004 A3 -0.00260 -0.00043 -0.00161 -0.00021 -0.00030 A4 0.00043 0.00032 -0.00078 -0.00022 -0.00008 A5 -0.00897 -0.00129 0.00588 -0.00055 0.00040 A6 0.00018 -0.00002 -0.00071 -0.00016 0.00002 A7 0.05264 0.00324 0.00624 0.00324 -0.00122 A8 -0.03349 -0.00427 -0.00732 -0.00159 -0.01035 A9 -0.02681 -0.00235 0.00314 0.00034 -0.00144 A10 0.00921 -0.00057 -0.01192 0.00041 -0.00895 A11 0.03455 -0.00381 -0.04195 0.00172 -0.00505 A12 0.06256 -0.02539 0.00578 0.00820 -0.01497 A13 0.00537 -0.00221 0.03981 0.00050 -0.02075 A14 -0.00128 0.00547 0.04179 -0.02334 0.00062 D1 -0.00184 -0.00057 -0.00072 -0.00019 -0.00041 D2 0.00172 0.00062 0.00100 0.00011 0.00010 D3 0.00109 0.00039 -0.00093 0.00039 0.00030 D4 0.00472 -0.00074 0.00106 -0.00033 0.00037 D5 -0.00045 -0.00008 0.00049 -0.00012 0.00046 D6 0.04908 -0.00191 0.01004 0.00200 0.00039 D7 -0.05618 0.00241 -0.00906 -0.00118 -0.00425 D8 0.03456 0.00396 -0.00151 -0.00085 0.00178 D9 -0.00120 -0.00539 0.01739 0.00300 -0.00590 D10 0.00615 -0.00330 -0.00312 0.00064 -0.00143 D11 0.01977 0.00231 0.01155 0.00069 -0.01236 D12 0.00113 -0.00025 0.00011 0.00046 -0.00054 D13 0.00700 -0.00042 0.00074 -0.00001 -0.00610 A1 A2 A3 A4 A5 A1 0.26802 A2 0.00078 0.27366 A3 0.00581 0.03357 0.27962 A4 0.11688 0.00123 -0.00090 0.27483 A5 -0.17244 0.19528 -0.07366 0.14653 2.48577 A6 -0.00282 -0.01997 0.00637 0.01788 -0.27111 A7 -0.00062 -0.00026 -0.00778 -0.00019 -0.01189 A8 0.00069 0.02739 0.07595 0.01313 0.02614 A9 0.00019 -0.00779 0.00629 -0.00046 -0.01153 A10 0.00020 0.00744 -0.02324 0.01546 -0.06648 A11 0.00012 -0.00092 0.00018 0.00030 -0.00295 A12 0.00102 -0.00096 -0.00250 0.00001 -0.00970 A13 0.00041 -0.00004 -0.00061 -0.00008 -0.00153 A14 -0.00020 -0.00002 -0.00010 -0.00053 0.00053 D1 0.00413 -0.07841 -0.00396 0.00636 -0.01766 D2 0.00132 0.07700 0.00152 0.00081 0.00429 D3 -0.00460 -0.00206 -0.00272 -0.00627 -0.00115 D4 0.00043 0.09223 -0.02662 -0.00078 0.11387 D5 -0.00525 -0.00075 0.00076 0.00103 0.00963 D6 -0.00010 -0.00214 0.00199 -0.00014 0.00354 D7 -0.00198 -0.02135 0.09348 0.01525 -0.07566 D8 -0.00004 0.00267 -0.00006 -0.00017 -0.00051 D9 -0.00268 0.00426 -0.00472 0.00167 0.00442 D10 -0.00041 0.00006 -0.00091 -0.00027 -0.00030 D11 -0.00060 0.00010 -0.00068 0.00327 -0.01609 D12 -0.00002 0.00024 -0.00183 0.00077 0.00109 D13 -0.00009 -0.00053 -0.00162 -0.00023 0.00338 A6 A7 A8 A9 A10 A6 0.29606 A7 0.00212 3.69064 A8 -0.00202 -3.73228 4.56731 A9 -0.00133 -0.07374 0.05371 0.26987 A10 -0.00018 -0.09812 0.49748 0.04795 0.78222 A11 0.00018 -0.00924 0.00769 -0.01303 -0.00949 A12 -0.00131 0.04682 0.03995 0.00774 0.05859 A13 -0.00001 0.00633 -0.00651 0.00029 -0.00008 A14 -0.00026 -0.00351 0.01619 0.00010 0.01019 D1 0.00028 -0.00827 0.06516 0.00387 -0.01489 D2 0.00035 0.00676 -0.05639 -0.00409 0.01500 D3 0.00089 -0.00314 0.04439 0.00075 0.04037 D4 -0.01030 0.00025 -0.00926 -0.03311 -0.01685 D5 -0.00661 0.00037 -0.00940 0.00070 -0.00322 D6 -0.00182 -0.01805 0.02162 0.09035 -0.10812 D7 -0.00071 0.01737 0.16808 -0.06200 0.25153 D8 0.00057 -0.13778 0.14553 -0.01211 -0.06886 D9 0.00041 0.15472 -0.24532 0.07386 -0.09046 D10 0.00002 -0.00396 0.00698 -0.00497 0.00703 D11 -0.00027 -0.00910 0.18005 -0.00092 0.17320 D12 0.00029 -0.00530 0.00435 0.00244 0.01750 D13 0.00009 -0.00398 0.03746 0.00307 0.03892 A11 A12 A13 A14 D1 A11 0.29481 A12 0.15206 0.40443 A13 0.00271 0.02464 0.27111 A14 -0.01802 -0.01298 0.11864 0.27566 D1 -0.00144 -0.00062 -0.00026 0.00044 0.15392 D2 0.00127 0.00038 0.00034 -0.00002 -0.12582 D3 -0.00001 -0.00104 -0.00015 -0.00020 -0.00973 D4 0.00020 0.00170 0.00029 0.00028 -0.07627 D5 0.00010 -0.00087 0.00038 0.00025 0.01716 D6 -0.00659 0.03537 0.00646 0.00043 -0.00040 D7 0.00568 -0.02329 -0.00779 0.00092 0.07844 D8 0.01613 -0.00030 0.00038 0.00138 0.00147 D9 -0.02320 0.02742 0.00158 -0.00050 0.00073 D10 0.01375 0.01443 0.00017 0.00032 -0.00020 D11 -0.00814 0.05316 -0.00200 0.01199 0.00183 D12 0.00358 0.00039 -0.00385 -0.00050 -0.00081 D13 0.00484 0.01480 0.00081 0.00372 -0.00111 D2 D3 D4 D5 D6 D2 0.12540 D3 0.00004 0.13839 D4 0.05681 -0.13187 0.40723 D5 -0.00016 0.04867 -0.06892 0.09481 D6 0.00030 -0.00024 0.00064 0.00078 0.49153 D7 -0.07770 0.04439 -0.27140 -0.00283 -0.49520 D8 -0.00139 -0.00043 -0.00111 0.00000 0.15764 D9 -0.00063 0.01388 -0.01690 -0.00109 0.18266 D10 0.00025 -0.00069 0.00144 -0.00064 -0.00138 D11 -0.00142 0.01664 -0.01711 -0.00200 0.00253 D12 0.00119 -0.00029 0.00146 -0.00017 -0.00623 D13 0.00100 -0.00042 0.00104 0.00057 -0.00217 D7 D8 D9 D10 D11 D7 0.87648 D8 -0.15539 0.24089 D9 -0.16192 -0.12518 0.28766 D10 0.00313 0.00203 -0.00163 0.10199 D11 0.07734 0.00507 0.01489 -0.09603 0.22455 D12 0.00501 -0.00197 -0.00158 -0.03202 0.03236 D13 0.01452 -0.00089 0.01098 -0.04237 0.07924 D12 D13 D12 0.08938 D13 -0.01456 0.09911 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 105.30723 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68214 0.00235 0.00542 0.00024 0.00566 4.68780 B2 2.08128 -0.00977 -0.05136 0.00235 -0.04901 2.03227 B3 2.05578 -0.00112 -0.00803 0.00034 -0.00769 2.04809 B4 2.04578 0.00017 0.00242 -0.00007 0.00235 2.04813 B5 2.01071 0.00350 0.01352 -0.00054 0.01299 2.02370 B6 2.48647 -0.00176 0.00231 -0.00015 0.00216 2.48863 B7 2.07112 -0.00711 -0.03773 0.00168 -0.03605 2.03508 B8 4.12161 0.00172 0.00534 -0.00076 0.00458 4.12619 B9 2.98704 0.00292 -0.00428 -0.00052 -0.00479 2.98225 B10 2.06189 -0.00234 -0.01409 0.00060 -0.01349 2.04841 B11 2.84235 0.00099 0.00097 0.00009 0.00106 2.84341 B12 2.07361 -0.00751 -0.04020 0.00180 -0.03841 2.03520 B13 2.48693 0.00014 0.00185 -0.00013 0.00172 2.48865 B14 2.06700 -0.00746 -0.03709 0.00165 -0.03544 2.03155 B15 2.01120 0.00331 0.01302 -0.00051 0.01251 2.02372 A1 2.65501 -0.00024 0.00147 -0.00008 0.00139 2.65640 A2 1.56066 -0.00082 0.00081 -0.00041 0.00040 1.56107 A3 2.36189 -0.00028 -0.00139 -0.00071 -0.00210 2.35979 A4 1.60011 0.00003 -0.00199 0.00011 -0.00188 1.59823 A5 0.53523 -0.00320 -0.00113 -0.00010 -0.00123 0.53400 A6 2.09387 0.00007 -0.00148 0.00004 -0.00143 2.09244 A7 2.39559 0.00203 0.00291 0.00035 0.00326 2.39885 A8 1.90889 0.00941 0.00069 0.00037 0.00105 1.90995 A9 1.89371 -0.00035 0.00023 0.00009 0.00032 1.89403 A10 1.90852 0.00995 0.00105 0.00035 0.00140 1.90992 A11 2.03580 -0.00001 0.00062 -0.00013 0.00049 2.03629 A12 2.14435 0.00279 0.00123 0.00027 0.00150 2.14585 A13 2.12969 -0.00012 0.00080 -0.00009 0.00071 2.13040 A14 2.13023 -0.00007 -0.00207 0.00006 -0.00201 2.12823 D1 2.77231 -0.00068 -0.00862 -0.00127 -0.00989 2.76242 D2 0.75465 0.00143 -0.00770 -0.00039 -0.00809 0.74657 D3 -0.49585 0.00163 -0.00625 -0.00018 -0.00643 -0.50228 D4 2.52523 0.00163 -0.00209 0.00122 -0.00088 2.52436 D5 2.99186 -0.00036 0.00324 0.00144 0.00468 2.99654 D6 1.41080 0.00446 -0.00484 0.00228 -0.00256 1.40824 D7 1.41989 0.00468 -0.00152 0.00164 0.00013 1.42002 D8 1.10621 -0.00248 0.00472 -0.00089 0.00383 1.11005 D9 -1.00409 -0.00943 0.00369 -0.00092 0.00277 -1.00132 D10 -1.57683 0.00175 -0.00425 0.00022 -0.00403 -1.58087 D11 1.41951 0.00699 -0.00112 0.00162 0.00050 1.42001 D12 -3.00675 -0.00052 -0.00342 -0.00134 -0.00476 -3.01151 D13 0.14220 0.00028 -0.00504 -0.00164 -0.00668 0.13551 Item Value Threshold Pt 42 Converged? Maximum Force 0.009945 0.000450 NO RMS Force 0.004131 0.000300 NO Maximum Displacement 0.049013 0.001800 NO RMS Displacement 0.013331 0.001200 NO Predicted change in energy=-1.240723D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.480679( 1) 3 3 H 2 1.075430( 2) 1 152.201( 16) 4 4 H 1 1.083801( 3) 2 89.442( 17) 3 158.275( 30) 0 5 5 H 1 1.083826( 4) 2 135.206( 18) 3 42.775( 31) 0 6 6 H 2 1.070893( 5) 1 91.572( 19) 4 -28.779( 32) 0 7 7 C 2 1.316925( 6) 1 30.596( 20) 4 144.635( 33) 0 8 8 H 7 1.076917( 7) 2 119.888( 21) 1 171.689( 34) 0 9 9 H 1 2.183485( 8) 7 137.444( 22) 2 80.686( 35) 0 10 10 C 1 1.578137( 9) 7 109.432( 23) 2 81.361( 36) 0 11 11 H 10 1.083971( 10) 1 108.520( 24) 7 63.601( 37) 0 12 12 C 10 1.504669( 11) 1 109.430( 25) 7 -57.371( 38) 0 13 13 H 12 1.076983( 12) 10 116.671( 26) 1 -90.577( 39) 0 14 14 C 12 1.316936( 13) 10 122.948( 27) 1 81.361( 40) 0 15 15 H 14 1.075052( 14) 12 122.063( 28) 10 -172.547( 41) 0 16 16 H 14 1.070906( 15) 12 121.938( 29) 10 7.764( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.480679 3 1 0 0.501554 0.000000 3.431991 4 1 0 -1.006772 -0.401154 0.010546 5 1 0 0.560516 -0.518590 -0.769132 6 1 0 -1.062388 0.131455 2.510052 7 6 0 0.651388 -0.158069 1.347101 8 1 0 1.721476 -0.278868 1.355421 9 1 0 -0.560585 1.635577 -1.333506 10 6 0 -0.074808 1.532213 -0.370463 11 1 0 0.935550 1.914335 -0.460755 12 6 0 -0.830363 2.270018 0.701361 13 1 0 -1.895096 2.360618 0.567088 14 6 0 -0.276454 2.654726 1.832514 15 1 0 -0.853254 3.075326 2.636339 16 1 0 0.777287 2.571483 2.004385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480679 0.000000 3 H 3.468446 1.075430 0.000000 4 H 1.083801 2.697420 3.760619 0.000000 5 H 1.083826 3.338321 4.233421 1.754446 0.000000 6 H 2.728793 1.070893 1.820211 2.556227 3.716104 7 C 1.504651 1.316925 2.096235 2.143587 2.148646 8 H 2.208713 2.075441 2.424483 3.044172 2.432904 9 H 2.183485 4.187765 5.149098 2.480692 2.493155 10 C 1.578137 3.237636 4.139871 2.179824 2.183659 11 H 2.179960 3.632074 4.359644 3.058795 2.480901 12 C 2.516822 3.001410 3.792536 2.764689 3.445756 13 H 3.079853 3.581304 4.418610 2.954021 4.013148 14 C 3.237608 2.746656 3.195496 3.631987 4.187961 15 H 4.139560 3.195294 3.453433 4.359388 5.149001 16 H 3.351754 2.728288 2.954084 3.999353 4.157877 6 7 8 9 10 6 H 0.000000 7 C 2.091246 0.000000 8 H 3.041618 1.076917 0.000000 9 H 4.157779 3.445533 4.012883 0.000000 10 C 3.351836 2.516832 3.079827 1.083565 0.000000 11 H 3.999514 2.764770 2.954034 1.754371 1.083971 12 C 2.810454 2.916878 3.665584 2.148483 1.504669 13 H 3.072080 3.665622 4.546202 2.432871 2.208779 14 C 2.728305 3.001389 3.581245 3.338124 2.480686 15 H 2.953991 3.792220 4.418213 4.232989 3.468146 16 H 3.097393 2.810396 3.071994 3.715822 2.728745 11 12 13 14 15 11 H 0.000000 12 C 2.143705 0.000000 13 H 3.044369 1.076983 0.000000 14 C 2.697446 1.316936 2.075525 0.000000 15 H 3.760280 2.095992 2.424467 1.075052 0.000000 16 H 2.556130 2.091241 3.041696 1.070906 1.819859 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2007 C2-C1-H4= 89.4425 C2-C1-H5=135.2061 H4-C1-H5=108.0719 C1-C2-H6= 91.5717 H3-C2-H6=116.0024 C1-C2-C7= 30.5961 H3-C2-C7=122.0561 H6-C2-C7=121.9408 C2-C7-H8=119.8879 C2-C1-H9=127.6418 H4-C1-H9= 92.5624 H5-C1-H9= 93.3131 C2-C1-C10=103.5767 H4-C1-C10=108.5187 H5-C1-C10=108.8133 H9-C1-C10= 28.0173 C1-C10-H11=108.5198 C1-C10-C12=109.4303 H11-C10-C12=110.764 C10-C12-H13=116.6711 C10-C12-C14=122.9482 H13-C12-C14=119.8897 C12-C14-H15=122.0628 C12-C14-H16=121.9383 H15-C14-H16=115.9982 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760077 1.217654 -0.211637 2 6 0 1.340872 -1.192561 -0.297137 3 1 0 1.720753 -2.095861 0.145910 4 1 0 0.816287 1.258712 -1.293201 5 1 0 1.232902 2.109187 0.183690 6 1 0 0.893888 -1.296178 -1.264753 7 6 0 1.425046 -0.027105 0.310249 8 1 0 1.873461 0.037731 1.287220 9 1 0 -1.233054 2.108860 -0.183569 10 6 0 -0.760241 1.217578 0.211625 11 1 0 -0.816483 1.258584 1.293359 12 6 0 -1.425061 -0.027270 -0.310289 13 1 0 -1.873493 0.037527 -1.287326 14 6 0 -1.340728 -1.192718 0.297117 15 1 0 -1.720351 -2.095816 -0.145646 16 1 0 -0.893707 -1.296220 1.264742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6080975 3.6005176 2.3079899 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7711696832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.676687403 A.U. after 10 cycles Convg = 0.7954D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.85D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001205376 0.001206795 0.001168974 2 6 0.003804657 -0.012837693 0.003412374 3 1 -0.000097797 -0.001917100 -0.000776639 4 1 0.000020794 0.000254518 0.000231179 5 1 -0.000249618 -0.000025101 -0.000003519 6 1 0.000013557 -0.000762393 0.000437264 7 6 0.001768045 -0.003019878 0.000071612 8 1 -0.000692586 -0.000347122 -0.000214736 9 1 0.000168179 0.000041798 -0.000154576 10 6 0.001262688 -0.000494018 0.001832885 11 1 -0.000152835 -0.000166510 0.000331529 12 6 -0.001733613 0.002692165 -0.001445048 13 1 0.000760658 0.000224444 -0.000283920 14 6 -0.003665730 0.012809970 -0.003292625 15 1 0.000037237 0.001465371 -0.001346413 16 1 -0.000038261 0.000874754 0.000031658 ------------------------------------------------------------------- Cartesian Forces: Max 0.012837693 RMS 0.002975274 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009568( 1) 3 H 2 -0.000733( 2) 1 -0.000560( 16) 4 H 1 -0.000111( 3) 2 -0.000476( 17) 3 -0.002088( 30) 0 5 H 1 -0.000115( 4) 2 0.000247( 18) 3 0.000271( 31) 0 6 H 2 -0.000095( 5) 1 0.000890( 19) 4 0.001527( 32) 0 7 C 2 -0.011445( 6) 1 -0.016836( 20) 4 0.001029( 33) 0 8 H 7 -0.000651( 7) 2 0.000489( 21) 1 0.000716( 34) 0 9 H 1 0.000083( 8) 7 0.000056( 22) 2 0.000605( 35) 0 10 C 1 0.018046( 9) 7 0.076964( 23) 2 0.028571( 36) 0 11 H 10 -0.000229( 10) 1 -0.000345( 24) 7 -0.000551( 37) 0 12 C 10 0.006675( 11) 1 0.076928( 25) 7 -0.018704( 38) 0 13 H 12 -0.000698( 12) 10 -0.000367( 26) 1 -0.000793( 39) 0 14 C 12 -0.001074( 13) 10 0.021741( 27) 1 0.030809( 40) 0 15 H 14 -0.000453( 14) 12 -0.001132( 28) 10 -0.003196( 41) 0 16 H 14 -0.000101( 15) 12 0.000763( 29) 10 0.001347( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.076963645 RMS 0.019107447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 25 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28488 B2 0.00100 0.39198 B3 0.00150 -0.00009 0.37132 B4 0.00691 0.00028 0.00406 0.37160 B5 -0.00184 0.00328 0.00067 -0.00015 0.40348 B6 -0.18115 0.00372 0.00426 -0.00720 0.00881 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00082 0.00010 0.00043 0.00059 0.00010 B9 0.02863 0.00051 0.00575 0.00500 -0.00306 B10 0.00001 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00528 0.00007 0.00018 -0.00066 0.00067 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00328 -0.00018 0.00035 -0.00008 0.00158 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00070 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00883 0.00077 0.00094 0.00108 -0.02127 A2 0.00964 -0.00093 -0.00364 -0.01618 0.00222 A3 0.07965 0.00215 -0.00688 0.00072 -0.00016 A4 0.00007 -0.02268 0.00137 -0.00060 -0.00061 A5 0.42603 -0.03505 0.02891 -0.00787 0.03618 A6 -0.00662 -0.00181 -0.00398 0.00118 0.00528 A7 -0.00691 -0.00027 0.00305 0.00281 -0.00052 A8 0.07074 0.00163 -0.01160 -0.01220 -0.00743 A9 -0.00200 0.00014 0.00397 -0.00065 -0.00024 A10 0.02813 0.00196 -0.00313 0.00569 -0.01156 A11 0.00021 0.00014 0.00109 -0.00012 0.00004 A12 -0.00071 0.00057 -0.00004 0.00035 0.00081 A13 0.00016 -0.00006 0.00006 0.00003 -0.00011 A14 0.00030 -0.00023 -0.00023 0.00004 -0.00010 D1 -0.00347 0.00038 0.01377 0.00396 -0.00213 D2 0.00436 -0.00010 -0.01454 -0.00415 0.00040 D3 0.00981 0.00162 -0.00219 -0.00054 -0.00725 D4 -0.00509 -0.00211 -0.00758 0.01104 0.01032 D5 -0.00305 -0.00037 -0.00016 0.00057 0.00075 D6 -0.00011 -0.00006 -0.00063 -0.00003 -0.00016 D7 0.04509 0.00186 0.01332 -0.01422 -0.01465 D8 -0.00147 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00064 0.00069 -0.00158 0.00062 -0.00452 D10 0.00045 0.00014 -0.00057 0.00025 -0.00050 D11 0.00081 0.00080 -0.00099 -0.00034 -0.00302 D12 -0.00044 -0.00015 0.00001 0.00038 -0.00059 D13 0.00061 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85541 B7 0.01252 0.38622 B8 -0.00006 0.00037 0.22530 B9 -0.02960 0.00032 -0.10924 0.34022 B10 0.00054 0.00040 -0.00040 0.00912 0.37094 B11 0.00725 -0.00020 -0.00549 0.03978 0.00499 B12 -0.00012 -0.00005 0.00090 0.00035 -0.00028 B13 -0.00220 -0.00003 -0.00040 -0.00525 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00103 0.00006 0.00006 -0.00310 0.00067 A1 0.02895 -0.00217 0.00009 -0.00043 0.00006 A2 0.02755 0.00451 0.00046 -0.01014 -0.00032 A3 -0.09255 -0.00109 0.00197 -0.03031 0.00005 A4 0.04072 0.00535 0.00012 0.00463 -0.00022 A5 -0.14365 0.05039 0.00012 0.01909 0.00166 A6 0.01380 0.00450 -0.00040 0.00019 -0.00100 A7 0.00145 -0.00112 0.63614 -0.19859 0.02532 A8 -0.06775 0.00254 -0.61848 0.32242 -0.03050 A9 0.00027 0.00091 0.00360 0.03103 -0.00300 A10 -0.03038 -0.00014 0.00678 0.17019 -0.00884 A11 0.00010 0.00001 0.00054 -0.00117 0.00392 A12 0.00129 0.00061 -0.00258 0.03993 -0.00479 A13 -0.00035 0.00024 -0.00002 0.00093 0.00070 A14 -0.00082 0.00029 0.00003 0.00364 0.00152 D1 0.00331 0.00039 0.00228 -0.02174 0.00048 D2 -0.00110 -0.00066 -0.00165 0.02263 -0.00047 D3 -0.01064 -0.00083 0.00100 0.00859 0.00013 D4 0.02206 0.00165 0.00008 -0.03290 -0.00463 D5 0.00156 0.00262 -0.00042 -0.00016 0.00067 D6 -0.00009 0.00041 -0.01940 0.01291 -0.02671 D7 -0.04661 -0.00076 0.01898 0.04332 0.02930 D8 0.00078 0.00003 0.00749 -0.02212 -0.00429 D9 0.01080 0.00013 -0.01271 -0.00525 -0.01452 D10 -0.00077 0.00008 -0.00013 0.00031 0.00064 D11 -0.00010 0.00054 -0.00046 0.05185 -0.00064 D12 0.00105 0.00006 0.00054 0.00186 -0.00150 D13 -0.00094 0.00035 0.00022 0.00796 -0.00177 B11 B12 B13 B14 B15 B11 0.31670 B12 0.00465 0.38607 B13 0.01721 0.00744 0.73099 B14 -0.00046 0.00126 0.00611 0.39286 B15 -0.00002 -0.00014 0.00537 0.00328 0.40344 A1 0.00012 0.00022 -0.00021 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00100 -0.00007 -0.00004 A3 -0.00261 -0.00044 -0.00163 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00076 -0.00020 -0.00009 A5 -0.00880 -0.00124 0.00579 -0.00058 0.00038 A6 0.00020 -0.00002 -0.00072 -0.00016 0.00003 A7 0.05285 0.00316 0.00639 0.00319 -0.00118 A8 -0.03330 -0.00419 -0.00744 -0.00142 -0.01048 A9 -0.02705 -0.00227 0.00318 0.00033 -0.00146 A10 0.00895 -0.00043 -0.01194 0.00053 -0.00903 A11 0.03543 -0.00405 -0.04244 0.00174 -0.00511 A12 0.06191 -0.02508 0.00487 0.00816 -0.01504 A13 0.00537 -0.00223 0.04018 0.00085 -0.02160 A14 -0.00127 0.00540 0.04167 -0.02273 -0.00013 D1 -0.00187 -0.00056 -0.00075 -0.00019 -0.00043 D2 0.00175 0.00061 0.00101 0.00010 0.00011 D3 0.00105 0.00039 -0.00094 0.00038 0.00029 D4 0.00477 -0.00073 0.00109 -0.00032 0.00040 D5 -0.00045 -0.00008 0.00049 -0.00012 0.00048 D6 0.04808 -0.00200 0.00991 0.00193 0.00040 D7 -0.05507 0.00250 -0.00909 -0.00106 -0.00436 D8 0.03471 0.00387 -0.00158 -0.00083 0.00182 D9 -0.00156 -0.00533 0.01738 0.00291 -0.00606 D10 0.00622 -0.00322 -0.00299 0.00060 -0.00141 D11 0.01992 0.00219 0.01142 0.00076 -0.01258 D12 0.00119 -0.00023 0.00016 0.00043 -0.00055 D13 0.00705 -0.00039 0.00097 0.00005 -0.00618 A1 A2 A3 A4 A5 A1 0.26963 A2 0.00075 0.27400 A3 0.00582 0.03343 0.27981 A4 0.11806 0.00119 -0.00091 0.27651 A5 -0.17338 0.19663 -0.07501 0.14727 2.49815 A6 -0.00343 -0.02004 0.00652 0.01813 -0.27361 A7 -0.00064 -0.00023 -0.00774 -0.00018 -0.01217 A8 0.00070 0.02782 0.07600 0.01313 0.02675 A9 0.00018 -0.00785 0.00634 -0.00045 -0.01146 A10 0.00010 0.00739 -0.02327 0.01564 -0.06631 A11 0.00012 -0.00092 0.00014 0.00030 -0.00299 A12 0.00104 -0.00098 -0.00251 0.00002 -0.00934 A13 0.00043 -0.00004 -0.00062 -0.00007 -0.00154 A14 -0.00019 -0.00002 -0.00010 -0.00051 0.00059 D1 0.00405 -0.07869 -0.00372 0.00617 -0.01712 D2 0.00133 0.07724 0.00127 0.00080 0.00415 D3 -0.00461 -0.00215 -0.00276 -0.00588 -0.00134 D4 0.00049 0.09270 -0.02681 -0.00098 0.11388 D5 -0.00507 -0.00072 0.00076 0.00092 0.00925 D6 -0.00010 -0.00215 0.00200 -0.00014 0.00373 D7 -0.00209 -0.02162 0.09369 0.01535 -0.07673 D8 -0.00004 0.00271 -0.00007 -0.00017 -0.00047 D9 -0.00276 0.00430 -0.00475 0.00165 0.00362 D10 -0.00043 0.00007 -0.00092 -0.00029 -0.00033 D11 -0.00066 0.00010 -0.00070 0.00324 -0.01606 D12 -0.00003 0.00024 -0.00184 0.00076 0.00112 D13 -0.00010 -0.00053 -0.00163 -0.00024 0.00332 A6 A7 A8 A9 A10 A6 0.29784 A7 0.00216 3.57725 A8 -0.00219 -3.61881 4.45325 A9 -0.00132 -0.07348 0.05370 0.27099 A10 -0.00016 -0.09890 0.49827 0.04825 0.78141 A11 0.00018 -0.00912 0.00752 -0.01302 -0.00932 A12 -0.00131 0.04703 0.04019 0.00795 0.05838 A13 0.00000 0.00644 -0.00671 0.00030 -0.00015 A14 -0.00026 -0.00349 0.01647 0.00013 0.01035 D1 0.00016 -0.00820 0.06528 0.00392 -0.01494 D2 0.00042 0.00672 -0.05642 -0.00415 0.01508 D3 0.00090 -0.00313 0.04487 0.00073 0.04062 D4 -0.01008 0.00017 -0.00956 -0.03320 -0.01705 D5 -0.00634 0.00036 -0.00951 0.00072 -0.00323 D6 -0.00183 -0.02675 0.03203 0.09010 -0.10690 D7 -0.00068 0.02610 0.15786 -0.06169 0.25061 D8 0.00057 -0.13736 0.14552 -0.01215 -0.06894 D9 0.00047 0.15630 -0.24495 0.07393 -0.08906 D10 0.00003 -0.00386 0.00685 -0.00488 0.00720 D11 -0.00024 -0.00897 0.18035 -0.00095 0.17338 D12 0.00030 -0.00536 0.00445 0.00247 0.01777 D13 0.00009 -0.00399 0.03769 0.00309 0.03934 A11 A12 A13 A14 D1 A11 0.29677 A12 0.15316 0.40442 A13 0.00323 0.02534 0.27208 A14 -0.01824 -0.01331 0.11926 0.27671 D1 -0.00148 -0.00061 -0.00026 0.00044 0.15479 D2 0.00131 0.00036 0.00034 -0.00002 -0.12663 D3 -0.00002 -0.00106 -0.00015 -0.00021 -0.00996 D4 0.00026 0.00174 0.00031 0.00030 -0.07636 D5 0.00010 -0.00088 0.00040 0.00027 0.01725 D6 -0.00667 0.03481 0.00642 0.00043 -0.00039 D7 0.00569 -0.02259 -0.00783 0.00095 0.07862 D8 0.01619 -0.00063 0.00037 0.00134 0.00148 D9 -0.02343 0.02843 0.00154 -0.00044 0.00072 D10 0.01338 0.01421 0.00022 0.00032 -0.00020 D11 -0.00787 0.05404 -0.00220 0.01223 0.00186 D12 0.00348 0.00056 -0.00362 -0.00043 -0.00080 D13 0.00469 0.01502 0.00052 0.00387 -0.00112 D2 D3 D4 D5 D6 D2 0.12621 D3 0.00002 0.13887 D4 0.05710 -0.13210 0.40798 D5 -0.00016 0.04888 -0.06921 0.09556 D6 0.00029 -0.00024 0.00068 0.00076 0.49971 D7 -0.07791 0.04449 -0.27218 -0.00274 -0.50340 D8 -0.00140 -0.00043 -0.00111 0.00000 0.15707 D9 -0.00063 0.01374 -0.01665 -0.00104 0.18058 D10 0.00025 -0.00071 0.00148 -0.00064 -0.00132 D11 -0.00140 0.01650 -0.01698 -0.00198 0.00256 D12 0.00119 -0.00029 0.00146 -0.00018 -0.00618 D13 0.00100 -0.00048 0.00112 0.00060 -0.00219 D7 D8 D9 D10 D11 D7 0.88517 D8 -0.15482 0.24092 D9 -0.15989 -0.12506 0.28592 D10 0.00301 0.00193 -0.00156 0.10271 D11 0.07704 0.00508 0.01498 -0.09692 0.22543 D12 0.00501 -0.00203 -0.00155 -0.03219 0.03248 D13 0.01439 -0.00097 0.01094 -0.04255 0.07951 D12 D13 D12 0.08958 D13 -0.01479 0.09965 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 111.43641 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68780 0.00008 -0.00035 0.00140 0.00105 4.68886 B2 2.03227 -0.00113 -0.00097 -0.00153 -0.00250 2.02977 B3 2.04809 -0.00017 -0.00014 -0.00023 -0.00037 2.04772 B4 2.04813 0.00005 0.00001 0.00015 0.00016 2.04830 B5 2.02370 0.00031 0.00019 0.00050 0.00069 2.02438 B6 2.48863 0.00004 0.00008 -0.00002 0.00006 2.48869 B7 2.03508 -0.00082 -0.00069 -0.00111 -0.00180 2.03328 B8 4.12619 0.00016 0.00059 -0.00123 -0.00065 4.12554 B9 2.98225 -0.00007 0.00055 -0.00181 -0.00126 2.98099 B10 2.04841 -0.00030 -0.00024 -0.00041 -0.00065 2.04775 B11 2.84341 0.00001 -0.00013 0.00048 0.00035 2.84376 B12 2.03520 -0.00087 -0.00074 -0.00119 -0.00193 2.03328 B13 2.48865 0.00004 0.00007 -0.00003 0.00004 2.48869 B14 2.03155 -0.00082 -0.00068 -0.00110 -0.00178 2.02978 B15 2.02372 0.00030 0.00018 0.00048 0.00067 2.02438 A1 2.65640 0.00003 0.00004 0.00001 0.00005 2.65645 A2 1.56107 0.00001 0.00040 -0.00112 -0.00073 1.56034 A3 2.35979 -0.00002 0.00073 -0.00223 -0.00150 2.35829 A4 1.59823 -0.00002 -0.00004 -0.00008 -0.00012 1.59810 A5 0.53400 -0.00001 0.00011 -0.00038 -0.00027 0.53374 A6 2.09244 -0.00002 -0.00002 -0.00004 -0.00006 2.09238 A7 2.39885 0.00016 -0.00040 0.00135 0.00095 2.39980 A8 1.90995 -0.00004 -0.00036 0.00106 0.00071 1.91065 A9 1.89403 0.00001 -0.00011 0.00036 0.00025 1.89428 A10 1.90992 0.00004 -0.00035 0.00108 0.00072 1.91064 A11 2.03629 0.00002 0.00010 -0.00020 -0.00010 2.03619 A12 2.14585 0.00001 -0.00026 0.00075 0.00050 2.14635 A13 2.13040 0.00001 0.00007 -0.00013 -0.00006 2.13034 A14 2.12823 -0.00003 -0.00001 -0.00013 -0.00014 2.12808 D1 2.76242 -0.00002 0.00130 -0.00412 -0.00282 2.75960 D2 0.74657 -0.00001 0.00041 -0.00145 -0.00104 0.74552 D3 -0.50228 -0.00003 0.00022 -0.00090 -0.00068 -0.50296 D4 2.52436 0.00002 -0.00120 0.00350 0.00230 2.52665 D5 2.99654 0.00001 -0.00146 0.00444 0.00298 2.99952 D6 1.40824 0.00000 -0.00227 0.00662 0.00435 1.41259 D7 1.42002 0.00002 -0.00164 0.00487 0.00322 1.42324 D8 1.11005 0.00001 0.00088 -0.00250 -0.00162 1.10843 D9 -1.00132 0.00001 0.00096 -0.00286 -0.00190 -1.00322 D10 -1.58087 0.00000 -0.00022 0.00056 0.00034 -1.58052 D11 1.42001 0.00002 -0.00164 0.00488 0.00324 1.42326 D12 -3.01151 -0.00002 0.00135 -0.00414 -0.00278 -3.01429 D13 0.13551 -0.00003 0.00168 -0.00522 -0.00354 0.13198 Item Value Threshold Pt 42 Converged? Maximum Force 0.001125 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.004354 0.001800 NO RMS Displacement 0.001665 0.001200 NO Predicted change in energy=-7.362811D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.481236( 1) 3 3 H 2 1.074108( 2) 1 152.203( 16) 4 4 H 1 1.083607( 3) 2 89.401( 17) 3 158.113( 30) 0 5 5 H 1 1.083911( 4) 2 135.120( 18) 3 42.715( 31) 0 6 6 H 2 1.071258( 5) 1 91.565( 19) 4 -28.818( 32) 0 7 7 C 2 1.316959( 6) 1 30.581( 20) 4 144.767( 33) 0 8 8 H 7 1.075965( 7) 2 119.884( 21) 1 171.860( 34) 0 9 9 H 1 2.183142( 8) 7 137.499( 22) 2 80.935( 35) 0 10 10 C 1 1.577472( 9) 7 109.472( 23) 2 81.546( 36) 0 11 11 H 10 1.083625( 10) 1 108.534( 24) 7 63.508( 37) 0 12 12 C 10 1.504855( 11) 1 109.472( 25) 7 -57.480( 38) 0 13 13 H 12 1.075965( 12) 10 116.665( 26) 1 -90.557( 39) 0 14 14 C 12 1.316957( 13) 10 122.977( 27) 1 81.547( 40) 0 15 15 H 14 1.074111( 14) 12 122.059( 28) 10 -172.706( 41) 0 16 16 H 14 1.071258( 15) 12 121.930( 29) 10 7.562( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.481236 3 1 0 0.500894 0.000000 3.431401 4 1 0 -1.005450 -0.403914 0.011332 5 1 0 0.561949 -0.518832 -0.768043 6 1 0 -1.063032 0.129229 2.510486 7 6 0 0.651911 -0.154669 1.347449 8 1 0 1.721357 -0.272642 1.355744 9 1 0 -0.563487 1.630653 -1.337744 10 6 0 -0.078709 1.530594 -0.373501 11 1 0 0.930237 1.915610 -0.463123 12 6 0 -0.838279 2.269297 0.695124 13 1 0 -1.902026 2.356319 0.558851 14 6 0 -0.287141 2.661803 1.824974 15 1 0 -0.865866 3.084876 2.624850 16 1 0 0.766838 2.581714 1.999066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.481236 0.000000 3 H 3.467767 1.074108 0.000000 4 H 1.083607 2.697128 3.758868 0.000000 5 H 1.083911 3.338081 4.231813 1.754245 0.000000 6 H 2.729337 1.071258 1.819519 2.556037 3.716087 7 C 1.504836 1.316959 2.095133 2.143404 2.148492 8 H 2.208041 2.074640 2.423265 3.043050 2.432141 9 H 2.183142 4.190603 5.151377 2.480887 2.492279 10 C 1.577472 3.240129 4.141973 2.179281 2.183175 11 H 2.179309 3.633752 4.361332 3.058134 2.480951 12 C 2.517065 3.007094 3.798724 2.764339 3.446035 13 H 3.079327 3.586851 4.424681 2.953389 4.012270 14 C 3.240089 2.756506 3.207304 3.633715 4.190600 15 H 4.141983 3.207306 3.469152 4.361377 5.151416 16 H 3.354035 2.736014 2.964381 4.000758 4.160800 6 7 8 9 10 6 H 0.000000 7 C 2.091478 0.000000 8 H 3.041011 1.075965 0.000000 9 H 4.160853 3.445988 4.012222 0.000000 10 C 3.354117 2.517060 3.079316 1.083875 0.000000 11 H 4.000829 2.764361 2.953404 1.754245 1.083625 12 C 2.815305 2.919213 3.667371 2.148471 1.504855 13 H 3.077778 3.667361 4.547018 2.432149 2.208073 14 C 2.736031 3.007052 3.586810 3.338027 2.481203 15 H 2.964423 3.798690 4.424621 4.231825 3.467783 16 H 3.102363 2.815244 3.077712 3.715991 2.729264 11 12 13 14 15 11 H 0.000000 12 C 2.143427 0.000000 13 H 3.043085 1.075965 0.000000 14 C 2.697073 1.316957 2.074666 0.000000 15 H 3.758822 2.095178 2.423380 1.074111 0.000000 16 H 2.555928 2.091476 3.041029 1.071258 1.819478 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2034 C2-C1-H4= 89.4008 C2-C1-H5=135.1199 H4-C1-H5=108.0616 C1-C2-H6= 91.5647 H3-C2-H6=116.0146 C1-C2-C7= 30.5808 H3-C2-C7=122.0547 H6-C2-C7=121.9302 C2-C7-H8=119.8845 C2-C1-H9=127.7894 H4-C1-H9= 92.5983 H5-C1-H9= 93.2763 C2-C1-C10=103.6961 H4-C1-C10=108.533 H5-C1-C10=108.8164 H9-C1-C10= 28.0306 C1-C10-H11=108.5342 C1-C10-C12=109.4717 H11-C10-C12=110.7494 C10-C12-H13=116.6653 C10-C12-C14=122.9766 H13-C12-C14=119.8872 C12-C14-H15=122.0592 C12-C14-H16=121.9301 H15-C14-H16=116.0102 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759798 1.217055 0.211498 2 6 0 -1.345988 -1.192437 0.296718 3 1 0 -1.728565 -2.093458 -0.145442 4 1 0 -0.816314 1.257381 1.292879 5 1 0 -1.232527 2.109013 -0.183219 6 1 0 -0.898605 -1.297173 1.264432 7 6 0 -1.426040 -0.026917 -0.311176 8 1 0 -1.873974 0.038994 -1.287246 9 1 0 1.232669 2.108895 0.183198 10 6 0 0.759900 1.216998 -0.211510 11 1 0 0.816441 1.257286 -1.292908 12 6 0 1.426053 -0.027022 0.311213 13 1 0 1.873979 0.038857 1.287288 14 6 0 1.345880 -1.192511 -0.296721 15 1 0 1.728381 -2.093626 0.145320 16 1 0 0.898474 -1.297167 -1.264434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6107355 3.5886476 2.3038253 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6898458330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.677043126 A.U. after 13 cycles Convg = 0.2161D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.37D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001063890 0.001163371 0.001173298 2 6 0.003164478 -0.012501638 0.002449551 3 1 0.000358515 -0.001864252 0.000081220 4 1 -0.000112759 0.000201639 0.000234805 5 1 -0.000268798 -0.000007690 0.000021664 6 1 0.000246547 -0.000789918 0.000413324 7 6 0.001014284 -0.002932998 0.000133409 8 1 0.000008611 -0.000417801 -0.000212456 9 1 0.000257825 0.000025006 0.000014615 10 6 0.000947465 -0.000475051 0.001683366 11 1 0.000076288 -0.000075109 0.000309848 12 6 -0.000949214 0.002643931 -0.001307359 13 1 0.000019110 0.000276366 -0.000378901 14 6 -0.003101497 0.012184678 -0.003783924 15 1 -0.000333569 0.001684286 -0.000813423 16 1 -0.000263396 0.000885181 -0.000019037 ------------------------------------------------------------------- Cartesian Forces: Max 0.012501638 RMS 0.002819216 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009371( 1) 3 H 2 0.000239( 2) 1 -0.000567( 16) 4 H 1 0.000032( 3) 2 -0.000480( 17) 3 -0.002036( 30) 0 5 H 1 -0.000151( 4) 2 0.000248( 18) 3 0.000272( 31) 0 6 H 2 -0.000329( 5) 1 0.000855( 19) 4 0.001527( 32) 0 7 C 2 -0.011290( 6) 1 -0.016537( 20) 4 0.000979( 33) 0 8 H 7 0.000053( 7) 2 0.000492( 21) 1 0.000702( 34) 0 9 H 1 -0.000057( 8) 7 -0.000490( 22) 2 0.000623( 35) 0 10 C 1 0.017816( 9) 7 0.075869( 23) 2 0.027885( 36) 0 11 H 10 0.000019( 10) 1 -0.000337( 24) 7 -0.000549( 37) 0 12 C 10 0.006537( 11) 1 0.075287( 25) 7 -0.018565( 38) 0 13 H 12 0.000051( 12) 10 -0.000378( 26) 1 -0.000778( 39) 0 14 C 12 -0.001111( 13) 10 0.021281( 27) 1 0.030128( 40) 0 15 H 14 0.000237( 14) 12 -0.001105( 28) 10 -0.003104( 41) 0 16 H 14 -0.000328( 15) 12 0.000742( 29) 10 0.001343( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.075869008 RMS 0.018760509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 26 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28462 B2 0.00100 0.39506 B3 0.00150 -0.00009 0.37174 B4 0.00692 0.00028 0.00406 0.37140 B5 -0.00183 0.00327 0.00067 -0.00015 0.40261 B6 -0.18111 0.00370 0.00426 -0.00721 0.00884 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00083 0.00010 0.00043 0.00059 0.00010 B9 0.02832 0.00051 0.00577 0.00503 -0.00302 B10 0.00002 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00518 0.00007 0.00020 -0.00066 0.00065 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00318 -0.00018 0.00035 -0.00008 0.00157 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00068 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00879 0.00080 0.00093 0.00108 -0.02134 A2 0.00960 -0.00093 -0.00365 -0.01616 0.00222 A3 0.07957 0.00214 -0.00683 0.00072 -0.00016 A4 0.00002 -0.02263 0.00137 -0.00060 -0.00061 A5 0.42578 -0.03502 0.02892 -0.00784 0.03620 A6 -0.00665 -0.00181 -0.00398 0.00117 0.00528 A7 -0.00692 -0.00027 0.00304 0.00284 -0.00052 A8 0.07028 0.00165 -0.01159 -0.01221 -0.00736 A9 -0.00197 0.00014 0.00398 -0.00065 -0.00024 A10 0.02758 0.00196 -0.00311 0.00572 -0.01144 A11 0.00020 0.00013 0.00110 -0.00012 0.00004 A12 -0.00065 0.00057 -0.00002 0.00035 0.00079 A13 0.00016 -0.00005 0.00006 0.00003 -0.00011 A14 0.00030 -0.00022 -0.00023 0.00004 -0.00010 D1 -0.00359 0.00037 0.01380 0.00396 -0.00210 D2 0.00450 -0.00009 -0.01457 -0.00415 0.00040 D3 0.00965 0.00160 -0.00218 -0.00054 -0.00711 D4 -0.00490 -0.00208 -0.00763 0.01109 0.01015 D5 -0.00307 -0.00036 -0.00016 0.00058 0.00074 D6 -0.00010 -0.00006 -0.00063 -0.00002 -0.00016 D7 0.04452 0.00186 0.01333 -0.01425 -0.01445 D8 -0.00148 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00076 0.00069 -0.00158 0.00062 -0.00442 D10 0.00044 0.00014 -0.00057 0.00025 -0.00049 D11 0.00081 0.00081 -0.00098 -0.00033 -0.00299 D12 -0.00044 -0.00015 0.00001 0.00039 -0.00058 D13 0.00059 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85546 B7 0.01250 0.38842 B8 -0.00006 0.00037 0.22506 B9 -0.02929 0.00033 -0.10914 0.34006 B10 0.00053 0.00040 -0.00040 0.00913 0.37170 B11 0.00708 -0.00019 -0.00547 0.03950 0.00497 B12 -0.00012 -0.00005 0.00090 0.00036 -0.00028 B13 -0.00205 -0.00003 -0.00041 -0.00522 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00104 0.00006 0.00006 -0.00307 0.00067 A1 0.02904 -0.00217 0.00010 -0.00043 0.00006 A2 0.02768 0.00451 0.00046 -0.01023 -0.00033 A3 -0.09248 -0.00109 0.00198 -0.03042 0.00005 A4 0.04078 0.00535 0.00011 0.00453 -0.00022 A5 -0.14359 0.05035 0.00012 0.01924 0.00167 A6 0.01382 0.00450 -0.00040 0.00021 -0.00100 A7 0.00146 -0.00112 0.63456 -0.19756 0.02540 A8 -0.06722 0.00255 -0.61684 0.31831 -0.03053 A9 0.00022 0.00091 0.00359 0.03105 -0.00297 A10 -0.02993 -0.00013 0.00680 0.16715 -0.00882 A11 0.00010 0.00001 0.00054 -0.00118 0.00392 A12 0.00115 0.00061 -0.00255 0.03930 -0.00482 A13 -0.00033 0.00024 -0.00002 0.00093 0.00069 A14 -0.00080 0.00029 0.00003 0.00357 0.00152 D1 0.00342 0.00040 0.00228 -0.02176 0.00048 D2 -0.00126 -0.00066 -0.00166 0.02263 -0.00047 D3 -0.01036 -0.00081 0.00100 0.00832 0.00013 D4 0.02178 0.00161 0.00006 -0.03261 -0.00463 D5 0.00156 0.00258 -0.00042 -0.00014 0.00067 D6 -0.00011 0.00041 -0.01840 0.01259 -0.02661 D7 -0.04616 -0.00075 0.01800 0.04232 0.02921 D8 0.00079 0.00003 0.00748 -0.02212 -0.00429 D9 0.01088 0.00013 -0.01271 -0.00502 -0.01450 D10 -0.00074 0.00008 -0.00014 0.00031 0.00064 D11 -0.00013 0.00054 -0.00047 0.05060 -0.00064 D12 0.00101 0.00006 0.00054 0.00184 -0.00149 D13 -0.00086 0.00034 0.00022 0.00772 -0.00177 B11 B12 B13 B14 B15 B11 0.31650 B12 0.00464 0.38842 B13 0.01710 0.00742 0.73099 B14 -0.00046 0.00126 0.00610 0.39505 B15 -0.00002 -0.00014 0.00541 0.00327 0.40260 A1 0.00012 0.00022 -0.00019 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00098 -0.00007 -0.00004 A3 -0.00262 -0.00044 -0.00164 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00074 -0.00020 -0.00009 A5 -0.00872 -0.00124 0.00576 -0.00058 0.00036 A6 0.00020 -0.00002 -0.00072 -0.00015 0.00003 A7 0.05270 0.00317 0.00634 0.00318 -0.00118 A8 -0.03355 -0.00419 -0.00759 -0.00141 -0.01036 A9 -0.02707 -0.00227 0.00316 0.00033 -0.00146 A10 0.00868 -0.00041 -0.01197 0.00056 -0.00896 A11 0.03548 -0.00407 -0.04246 0.00174 -0.00512 A12 0.06175 -0.02507 0.00472 0.00817 -0.01500 A13 0.00534 -0.00223 0.04020 0.00087 -0.02164 A14 -0.00129 0.00539 0.04167 -0.02269 -0.00013 D1 -0.00188 -0.00056 -0.00077 -0.00018 -0.00043 D2 0.00176 0.00061 0.00100 0.00010 0.00010 D3 0.00103 0.00039 -0.00087 0.00038 0.00029 D4 0.00477 -0.00072 0.00106 -0.00032 0.00040 D5 -0.00044 -0.00008 0.00048 -0.00012 0.00048 D6 0.04808 -0.00200 0.00986 0.00192 0.00040 D7 -0.05503 0.00249 -0.00914 -0.00104 -0.00432 D8 0.03471 0.00386 -0.00158 -0.00083 0.00182 D9 -0.00164 -0.00533 0.01732 0.00289 -0.00596 D10 0.00620 -0.00318 -0.00293 0.00059 -0.00138 D11 0.01957 0.00214 0.01119 0.00078 -0.01240 D12 0.00123 -0.00022 0.00019 0.00041 -0.00055 D13 0.00695 -0.00038 0.00100 0.00007 -0.00606 A1 A2 A3 A4 A5 A1 0.26982 A2 0.00074 0.27409 A3 0.00581 0.03310 0.27999 A4 0.11812 0.00120 -0.00091 0.27659 A5 -0.17356 0.19713 -0.07499 0.14744 2.49921 A6 -0.00345 -0.02005 0.00653 0.01814 -0.27386 A7 -0.00066 -0.00026 -0.00775 -0.00018 -0.01223 A8 0.00069 0.02801 0.07619 0.01284 0.02796 A9 0.00018 -0.00789 0.00634 -0.00045 -0.01145 A10 0.00005 0.00736 -0.02332 0.01529 -0.06492 A11 0.00012 -0.00092 0.00013 0.00030 -0.00298 A12 0.00103 -0.00098 -0.00252 0.00002 -0.00916 A13 0.00042 -0.00004 -0.00063 -0.00007 -0.00152 A14 -0.00018 -0.00002 -0.00010 -0.00050 0.00060 D1 0.00398 -0.07874 -0.00374 0.00605 -0.01672 D2 0.00134 0.07730 0.00126 0.00080 0.00405 D3 -0.00460 -0.00215 -0.00277 -0.00580 -0.00114 D4 0.00054 0.09281 -0.02662 -0.00093 0.11323 D5 -0.00497 -0.00074 0.00074 0.00088 0.00876 D6 -0.00011 -0.00215 0.00199 -0.00014 0.00371 D7 -0.00212 -0.02192 0.09399 0.01500 -0.07568 D8 -0.00004 0.00272 -0.00007 -0.00017 -0.00047 D9 -0.00273 0.00428 -0.00476 0.00153 0.00377 D10 -0.00043 0.00007 -0.00092 -0.00030 -0.00029 D11 -0.00067 0.00009 -0.00069 0.00312 -0.01566 D12 -0.00003 0.00024 -0.00185 0.00074 0.00109 D13 -0.00010 -0.00052 -0.00164 -0.00025 0.00329 A6 A7 A8 A9 A10 A6 0.29796 A7 0.00216 3.56965 A8 -0.00215 -3.61115 4.43541 A9 -0.00132 -0.07380 0.05393 0.27115 A10 -0.00012 -0.09861 0.48874 0.04838 0.77145 A11 0.00018 -0.00909 0.00748 -0.01303 -0.00933 A12 -0.00129 0.04683 0.03865 0.00797 0.05715 A13 -0.00001 0.00641 -0.00675 0.00031 -0.00021 A14 -0.00026 -0.00350 0.01628 0.00013 0.01020 D1 0.00013 -0.00820 0.06528 0.00391 -0.01496 D2 0.00043 0.00672 -0.05635 -0.00414 0.01511 D3 0.00089 -0.00313 0.04382 0.00072 0.03939 D4 -0.01000 0.00019 -0.00855 -0.03318 -0.01584 D5 -0.00613 0.00036 -0.00940 0.00073 -0.00314 D6 -0.00182 -0.02265 0.02734 0.08987 -0.10689 D7 -0.00068 0.02201 0.15784 -0.06144 0.24610 D8 0.00057 -0.13795 0.14586 -0.01219 -0.06903 D9 0.00046 0.15577 -0.24436 0.07398 -0.08876 D10 0.00003 -0.00382 0.00673 -0.00485 0.00709 D11 -0.00023 -0.00890 0.17590 -0.00091 0.16883 D12 0.00029 -0.00539 0.00450 0.00246 0.01791 D13 0.00009 -0.00400 0.03663 0.00307 0.03843 A11 A12 A13 A14 D1 A11 0.29691 A12 0.15329 0.40412 A13 0.00325 0.02530 0.27216 A14 -0.01824 -0.01337 0.11926 0.27677 D1 -0.00148 -0.00062 -0.00027 0.00042 0.15520 D2 0.00131 0.00037 0.00034 -0.00002 -0.12706 D3 -0.00002 -0.00106 -0.00015 -0.00022 -0.00997 D4 0.00026 0.00174 0.00031 0.00031 -0.07642 D5 0.00010 -0.00085 0.00040 0.00028 0.01726 D6 -0.00667 0.03475 0.00641 0.00042 -0.00040 D7 0.00569 -0.02287 -0.00784 0.00091 0.07864 D8 0.01619 -0.00065 0.00037 0.00134 0.00148 D9 -0.02342 0.02812 0.00155 -0.00051 0.00071 D10 0.01318 0.01395 0.00022 0.00031 -0.00019 D11 -0.00767 0.05277 -0.00224 0.01205 0.00185 D12 0.00341 0.00068 -0.00350 -0.00038 -0.00081 D13 0.00459 0.01468 0.00040 0.00375 -0.00112 D2 D3 D4 D5 D6 D2 0.12663 D3 0.00001 0.13842 D4 0.05720 -0.13163 0.40729 D5 -0.00015 0.04894 -0.06927 0.09565 D6 0.00029 -0.00025 0.00071 0.00077 0.49901 D7 -0.07793 0.04329 -0.27097 -0.00267 -0.50268 D8 -0.00140 -0.00043 -0.00113 0.00001 0.15662 D9 -0.00065 0.01329 -0.01618 -0.00103 0.18060 D10 0.00024 -0.00071 0.00149 -0.00063 -0.00131 D11 -0.00139 0.01597 -0.01646 -0.00193 0.00259 D12 0.00119 -0.00029 0.00148 -0.00017 -0.00620 D13 0.00100 -0.00047 0.00112 0.00060 -0.00221 D7 D8 D9 D10 D11 D7 0.88097 D8 -0.15437 0.24088 D9 -0.16095 -0.12504 0.28576 D10 0.00293 0.00190 -0.00152 0.10280 D11 0.07469 0.00504 0.01401 -0.09711 0.22218 D12 0.00502 -0.00203 -0.00163 -0.03222 0.03252 D13 0.01395 -0.00098 0.01055 -0.04261 0.07851 D12 D13 D12 0.08955 D13 -0.01481 0.09935 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 86.06426 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68886 0.00000 -0.00130 -0.00490 -0.00619 4.68266 B2 2.02977 0.00002 -0.00028 0.05414 0.05386 2.08363 B3 2.04772 0.00000 -0.00001 0.00810 0.00809 2.05581 B4 2.04830 0.00000 -0.00008 -0.00240 -0.00248 2.04581 B5 2.02438 0.00002 -0.00010 -0.01351 -0.01361 2.01077 B6 2.48869 -0.00002 0.00012 -0.00258 -0.00246 2.48624 B7 2.03328 0.00001 -0.00014 0.03915 0.03900 2.07228 B8 4.12554 0.00001 0.00146 -0.00609 -0.00463 4.12091 B9 2.98099 -0.00002 0.00184 0.00306 0.00490 2.98589 B10 2.04775 -0.00001 -0.00002 0.01428 0.01427 2.06202 B11 2.84376 -0.00001 -0.00043 -0.00100 -0.00143 2.84234 B12 2.03328 0.00001 -0.00016 0.04181 0.04165 2.07493 B13 2.48869 -0.00002 0.00012 -0.00208 -0.00196 2.48673 B14 2.02978 0.00000 -0.00014 0.03854 0.03841 2.06818 B15 2.02438 0.00002 -0.00011 -0.01299 -0.01309 2.01129 A1 2.65645 0.00001 0.00005 -0.00153 -0.00148 2.65497 A2 1.56034 0.00000 0.00114 -0.00107 0.00007 1.56041 A3 2.35829 0.00000 0.00223 0.00070 0.00293 2.36122 A4 1.59810 0.00000 -0.00002 0.00226 0.00225 1.60035 A5 0.53374 -0.00002 0.00039 0.00085 0.00123 0.53497 A6 2.09238 0.00000 0.00002 0.00137 0.00139 2.09377 A7 2.39980 0.00001 -0.00132 -0.00233 -0.00365 2.39616 A8 1.91065 0.00001 -0.00110 -0.00019 -0.00128 1.90937 A9 1.89428 -0.00001 -0.00033 -0.00022 -0.00055 1.89372 A10 1.91064 0.00001 -0.00110 -0.00054 -0.00163 1.90901 A11 2.03619 -0.00001 0.00025 -0.00088 -0.00062 2.03557 A12 2.14635 0.00002 -0.00081 -0.00057 -0.00138 2.14496 A13 2.13034 0.00001 0.00015 -0.00084 -0.00069 2.12965 A14 2.12808 -0.00001 0.00007 0.00211 0.00218 2.13026 D1 2.75960 -0.00001 0.00425 0.00593 0.01018 2.76979 D2 0.74552 0.00000 0.00157 0.00590 0.00747 0.75299 D3 -0.50296 0.00000 0.00095 0.00483 0.00578 -0.49718 D4 2.52665 0.00000 -0.00348 0.00249 -0.00099 2.52567 D5 2.99952 0.00000 -0.00448 -0.00156 -0.00604 2.99348 D6 1.41259 -0.00001 -0.00653 0.00517 -0.00137 1.41123 D7 1.42324 -0.00002 -0.00483 0.00221 -0.00262 1.42062 D8 1.10843 0.00001 0.00240 -0.00412 -0.00172 1.10671 D9 -1.00322 0.00005 0.00270 -0.00298 -0.00028 -1.00350 D10 -1.58052 -0.00001 -0.00046 0.00331 0.00285 -1.57768 D11 1.42326 -0.00002 -0.00482 0.00179 -0.00303 1.42023 D12 -3.01429 -0.00001 0.00418 0.00183 0.00601 -3.00828 D13 0.13198 0.00000 0.00524 0.00295 0.00819 0.14016 Item Value Threshold Pt 42 Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.053864 0.001800 NO RMS Displacement 0.014448 0.001200 NO Predicted change in energy=-1.651493D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.477957( 1) 3 3 H 2 1.102612( 2) 1 152.118( 16) 4 4 H 1 1.087887( 3) 2 89.405( 17) 3 158.697( 30) 0 5 5 H 1 1.082597( 4) 2 135.288( 18) 3 43.143( 31) 0 6 6 H 2 1.064054( 5) 1 91.693( 19) 4 -28.486( 32) 0 7 7 C 2 1.315660( 6) 1 30.651( 20) 4 144.710( 33) 0 8 8 H 7 1.096603( 7) 2 119.964( 21) 1 171.514( 34) 0 9 9 H 1 2.180693( 8) 7 137.290( 22) 2 80.857( 35) 0 10 10 C 1 1.580066( 9) 7 109.399( 23) 2 81.396( 36) 0 11 11 H 10 1.091174( 10) 1 108.502( 24) 7 63.410( 37) 0 12 12 C 10 1.504099( 11) 1 109.378( 25) 7 -57.496( 38) 0 13 13 H 12 1.098006( 12) 10 116.630( 26) 1 -90.394( 39) 0 14 14 C 12 1.315923( 13) 10 122.897( 27) 1 81.373( 40) 0 15 15 H 14 1.094434( 14) 12 122.020( 28) 10 -172.362( 41) 0 16 16 H 14 1.064329( 15) 12 122.055( 29) 10 8.031( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.477957 3 1 0 0.515632 0.000000 3.452573 4 1 0 -1.013500 -0.395207 0.011303 5 1 0 0.555737 -0.520839 -0.769350 6 1 0 -1.055241 0.132996 2.509400 7 6 0 0.650855 -0.162120 1.346115 8 1 0 1.740070 -0.288952 1.353966 9 1 0 -0.544585 1.640628 -1.329357 10 6 0 -0.064596 1.534707 -0.370281 11 1 0 0.955148 1.912936 -0.458173 12 6 0 -0.817018 2.275323 0.701010 13 1 0 -1.902165 2.371172 0.563576 14 6 0 -0.261799 2.654785 1.832112 15 1 0 -0.847917 3.082605 2.651394 16 1 0 0.785179 2.570113 2.003763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.477957 0.000000 3 H 3.490865 1.102612 0.000000 4 H 1.087887 2.695877 3.786393 0.000000 5 H 1.082597 3.335434 4.254118 1.757188 0.000000 6 H 2.725493 1.064054 1.837092 2.553670 3.711193 7 C 1.503968 1.315660 2.117010 2.146190 2.147771 8 H 2.223637 2.091577 2.446813 3.065319 2.442312 9 H 2.180693 4.181372 5.165518 2.482313 2.489228 10 C 1.580066 3.236041 4.160073 2.184169 2.183882 11 H 2.186677 3.632147 4.375664 3.069773 2.485884 12 C 2.517147 3.000359 3.811057 2.765146 3.444552 13 H 3.091651 3.592429 4.451348 2.957632 4.022649 14 C 3.236211 2.744730 3.205960 3.630820 4.185757 15 H 4.153469 3.201796 3.464622 4.369517 5.162998 16 H 3.352172 2.728892 2.962632 3.999784 4.158940 6 7 8 9 10 6 H 0.000000 7 C 2.085926 0.000000 8 H 3.053986 1.096603 0.000000 9 H 4.155692 3.440513 4.017854 0.000000 10 C 3.352423 2.517362 3.091211 1.077699 0.000000 11 H 4.002042 2.766569 2.957746 1.755652 1.091174 12 C 2.813644 2.917522 3.679750 2.144632 1.504099 13 H 3.084306 3.680739 4.578958 2.441293 2.224505 14 C 2.729046 3.000681 3.591893 3.332172 2.478709 15 H 2.960294 3.805037 4.443917 4.244724 3.484265 16 H 3.095538 2.813475 3.083555 3.707007 2.725852 11 12 13 14 15 11 H 0.000000 12 C 2.148395 0.000000 13 H 3.068907 1.098006 0.000000 14 C 2.697537 1.315923 2.092945 0.000000 15 H 3.780023 2.111080 2.444700 1.094434 0.000000 16 H 2.553801 2.085930 3.055410 1.064329 1.830048 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.1184 C2-C1-H4= 89.4047 C2-C1-H5=135.288 H4-C1-H5=108.1102 C1-C2-H6= 91.6933 H3-C2-H6=115.9542 C1-C2-C7= 30.6514 H3-C2-C7=121.943 H6-C2-C7=122.1017 C2-C7-H8=119.9642 C2-C1-H9=127.5608 H4-C1-H9= 92.6933 H5-C1-H9= 93.2638 C2-C1-C10=103.553 H4-C1-C10=108.4936 H5-C1-C10=108.7681 H9-C1-C10= 27.8943 C1-C10-H11=108.5024 C1-C10-C12=109.3782 H11-C10-C12=110.744 C10-C12-H13=116.6297 C10-C12-C14=122.8974 H13-C12-C14=119.9601 C12-C14-H15=122.02 C12-C14-H16=122.0548 H15-C14-H16=115.9242 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759818 1.217823 -0.214230 2 6 0 1.339803 -1.189800 -0.299344 3 1 0 1.727667 -2.115585 0.156985 4 1 0 0.812671 1.257309 -1.300115 5 1 0 1.231892 2.109491 0.178313 6 1 0 0.897678 -1.294653 -1.261498 7 6 0 1.425927 -0.025596 0.307430 8 1 0 1.882095 0.041037 1.302422 9 1 0 -1.231950 2.104865 -0.176259 10 6 0 -0.761156 1.217393 0.213844 11 1 0 -0.814354 1.256532 1.303018 12 6 0 -1.426025 -0.026923 -0.307635 13 1 0 -1.882710 0.039733 -1.303935 14 6 0 -1.338960 -1.191534 0.298793 15 1 0 -1.723038 -2.111293 -0.153217 16 1 0 -0.896392 -1.295607 1.261133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6028682 3.5953043 2.3070475 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4708006213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.675100451 A.U. after 13 cycles Convg = 0.4422D-08 -V/T = 2.0019 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.94D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003635894 0.001341108 0.001180688 2 6 0.017100399 -0.013498715 0.020555279 3 1 -0.008821722 -0.001950755 -0.017093594 4 1 0.002630867 0.001310518 0.000171411 5 1 0.000054598 -0.000471564 -0.000547710 6 1 -0.005037325 0.000072738 0.000823621 7 6 0.015468001 -0.004537372 -0.000764607 8 1 -0.014238818 0.001295716 -0.000236780 9 1 -0.001586605 0.000488200 -0.003771839 10 6 0.007056864 -0.000073605 0.004822421 11 1 -0.004680131 -0.001945538 0.000785179 12 6 -0.015868262 0.003500162 -0.003904140 13 1 0.015023218 -0.001030413 0.001650957 14 6 -0.015548427 0.018942571 0.006866108 15 1 0.007249525 -0.003800199 -0.011518104 16 1 0.004833712 0.000357149 0.000981110 ------------------------------------------------------------------- Cartesian Forces: Max 0.020555279 RMS 0.008272088 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009891( 1) 3 H 2 -0.019235( 2) 1 -0.000409( 16) 4 H 1 -0.002925( 3) 2 -0.000415( 17) 3 -0.002342( 30) 0 5 H 1 0.000644( 4) 2 0.000262( 18) 3 0.000441( 31) 0 6 H 2 0.005029( 5) 1 0.001358( 19) 4 0.001121( 32) 0 7 C 2 -0.010575( 6) 1 -0.017305( 20) 4 0.001766( 33) 0 8 H 7 -0.014294( 7) 2 0.000334( 21) 1 0.000626( 34) 0 9 H 1 0.003063( 8) 7 0.011329( 22) 2 0.000588( 35) 0 10 C 1 0.015645( 9) 7 0.065084( 23) 2 0.027902( 36) 0 11 H 10 -0.005111( 10) 1 -0.000566( 24) 7 -0.000630( 37) 0 12 C 10 0.006785( 11) 1 0.076316( 25) 7 -0.018662( 38) 0 13 H 12 -0.015144( 12) 10 -0.000137( 26) 1 -0.000703( 39) 0 14 C 12 -0.000148( 13) 10 0.022779( 27) 1 0.030282( 40) 0 15 H 14 -0.013990( 14) 12 -0.001268( 28) 10 -0.003309( 41) 0 16 H 14 0.004885( 15) 12 0.000933( 29) 10 0.001049( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.076315750 RMS 0.018691053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 27 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28592 B2 0.00099 0.33310 B3 0.00155 -0.00009 0.36243 B4 0.00691 0.00029 0.00405 0.37440 B5 -0.00183 0.00334 0.00067 -0.00016 0.42017 B6 -0.18166 0.00429 0.00425 -0.00721 0.00845 B7 0.00019 0.00131 -0.00028 0.00120 -0.00013 B8 0.00085 0.00011 0.00043 0.00058 0.00009 B9 0.02857 0.00049 0.00574 0.00497 -0.00302 B10 -0.00001 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00538 0.00006 0.00017 -0.00064 0.00066 B12 -0.00006 -0.00005 0.00042 0.00008 0.00004 B13 0.00329 -0.00019 0.00035 -0.00009 0.00156 B14 0.00010 0.00013 0.00004 0.00003 0.00019 B15 0.00068 0.00019 -0.00003 -0.00002 -0.00008 A1 0.00877 0.00043 0.00096 0.00108 -0.02008 A2 0.00951 -0.00097 -0.00366 -0.01603 0.00217 A3 0.07984 0.00222 -0.00690 0.00076 -0.00018 A4 0.00010 -0.02341 0.00137 -0.00060 0.00048 A5 0.42625 -0.03566 0.02900 -0.00797 0.03595 A6 -0.00606 -0.00177 -0.00399 0.00124 0.00523 A7 -0.00685 -0.00029 0.00297 0.00279 -0.00050 A8 0.07096 0.00155 -0.01156 -0.01214 -0.00738 A9 -0.00202 0.00014 0.00396 -0.00063 -0.00024 A10 0.02773 0.00185 -0.00321 0.00567 -0.01143 A11 0.00022 0.00014 0.00110 -0.00013 0.00005 A12 -0.00076 0.00052 -0.00002 0.00035 0.00078 A13 0.00016 -0.00006 0.00006 0.00002 -0.00011 A14 0.00027 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00356 0.00038 0.01380 0.00387 -0.00208 D2 0.00443 -0.00010 -0.01457 -0.00406 0.00040 D3 0.00963 0.00166 -0.00219 -0.00054 -0.00719 D4 -0.00489 -0.00215 -0.00759 0.01097 0.01021 D5 -0.00302 -0.00041 -0.00014 0.00058 0.00075 D6 -0.00014 -0.00006 -0.00060 -0.00003 -0.00015 D7 0.04473 0.00184 0.01327 -0.01417 -0.01441 D8 -0.00146 -0.00004 0.00063 0.00015 -0.00009 D9 -0.00089 0.00074 -0.00161 0.00062 -0.00436 D10 0.00045 0.00014 -0.00056 0.00024 -0.00047 D11 0.00071 0.00076 -0.00098 -0.00034 -0.00294 D12 -0.00043 -0.00015 0.00001 0.00037 -0.00056 D13 0.00063 0.00031 0.00011 0.00018 0.00025 B6 B7 B8 B9 B10 B6 0.86011 B7 0.01292 0.34321 B8 -0.00009 0.00037 0.23100 B9 -0.02957 0.00031 -0.11130 0.33776 B10 0.00055 0.00042 -0.00049 0.00924 0.35538 B11 0.00735 -0.00020 -0.00569 0.03995 0.00509 B12 -0.00015 -0.00006 0.00088 0.00036 -0.00028 B13 -0.00222 -0.00004 -0.00040 -0.00533 0.00140 B14 -0.00031 -0.00005 -0.00035 0.00129 -0.00009 B15 0.00104 0.00005 0.00006 -0.00309 0.00067 A1 0.02851 -0.00217 0.00008 -0.00042 0.00006 A2 0.02775 0.00461 0.00046 -0.00998 -0.00032 A3 -0.09267 -0.00103 0.00200 -0.03035 0.00003 A4 0.04079 0.00542 0.00012 0.00455 -0.00022 A5 -0.14363 0.05152 0.00012 0.01916 0.00160 A6 0.01328 0.00429 -0.00037 0.00023 -0.00100 A7 0.00140 -0.00114 0.66287 -0.21589 0.02572 A8 -0.06792 0.00252 -0.64510 0.33938 -0.03093 A9 0.00025 0.00095 0.00381 0.03045 -0.00309 A10 -0.03004 -0.00012 0.00703 0.16950 -0.00889 A11 0.00008 0.00000 0.00049 -0.00121 0.00395 A12 0.00126 0.00062 -0.00264 0.03983 -0.00476 A13 -0.00035 0.00024 -0.00003 0.00095 0.00071 A14 -0.00081 0.00029 0.00004 0.00354 0.00153 D1 0.00339 0.00036 0.00230 -0.02172 0.00046 D2 -0.00113 -0.00064 -0.00168 0.02260 -0.00044 D3 -0.01078 -0.00087 0.00099 0.00842 0.00014 D4 0.02220 0.00177 0.00005 -0.03239 -0.00461 D5 0.00156 0.00268 -0.00042 -0.00021 0.00067 D6 -0.00008 0.00044 -0.01775 0.01258 -0.02718 D7 -0.04622 -0.00077 0.01735 0.04309 0.02974 D8 0.00076 0.00003 0.00786 -0.02227 -0.00446 D9 0.01115 0.00011 -0.01304 -0.00529 -0.01464 D10 -0.00075 0.00008 -0.00014 0.00036 0.00064 D11 0.00011 0.00053 -0.00045 0.05149 -0.00067 D12 0.00107 0.00007 0.00054 0.00186 -0.00149 D13 -0.00093 0.00034 0.00023 0.00780 -0.00178 B11 B12 B13 B14 B15 B11 0.31723 B12 0.00485 0.34029 B13 0.01731 0.00780 0.73455 B14 -0.00048 0.00130 0.00655 0.34995 B15 -0.00003 -0.00013 0.00508 0.00333 0.41946 A1 0.00012 0.00022 -0.00023 -0.00003 -0.00002 A2 -0.00015 -0.00020 -0.00099 -0.00007 -0.00004 A3 -0.00261 -0.00043 -0.00161 -0.00021 -0.00030 A4 0.00043 0.00032 -0.00077 -0.00022 -0.00008 A5 -0.00892 -0.00129 0.00587 -0.00054 0.00040 A6 0.00019 -0.00002 -0.00071 -0.00016 0.00002 A7 0.05268 0.00324 0.00624 0.00324 -0.00122 A8 -0.03357 -0.00427 -0.00738 -0.00159 -0.01033 A9 -0.02683 -0.00235 0.00313 0.00034 -0.00144 A10 0.00915 -0.00056 -0.01194 0.00042 -0.00894 A11 0.03455 -0.00381 -0.04196 0.00172 -0.00506 A12 0.06247 -0.02541 0.00566 0.00820 -0.01495 A13 0.00536 -0.00221 0.03982 0.00050 -0.02073 A14 -0.00127 0.00548 0.04178 -0.02335 0.00065 D1 -0.00185 -0.00057 -0.00073 -0.00019 -0.00041 D2 0.00173 0.00063 0.00100 0.00011 0.00010 D3 0.00108 0.00038 -0.00090 0.00039 0.00030 D4 0.00473 -0.00074 0.00104 -0.00033 0.00037 D5 -0.00044 -0.00008 0.00048 -0.00012 0.00046 D6 0.04904 -0.00191 0.01000 0.00200 0.00039 D7 -0.05611 0.00241 -0.00906 -0.00117 -0.00424 D8 0.03457 0.00396 -0.00151 -0.00086 0.00178 D9 -0.00122 -0.00539 0.01736 0.00300 -0.00587 D10 0.00616 -0.00328 -0.00308 0.00063 -0.00142 D11 0.01968 0.00228 0.01146 0.00069 -0.01232 D12 0.00116 -0.00025 0.00013 0.00045 -0.00054 D13 0.00697 -0.00041 0.00078 0.00000 -0.00606 A1 A2 A3 A4 A5 A1 0.26798 A2 0.00077 0.27377 A3 0.00580 0.03343 0.27971 A4 0.11684 0.00123 -0.00090 0.27476 A5 -0.17246 0.19548 -0.07369 0.14657 2.48572 A6 -0.00278 -0.01997 0.00635 0.01787 -0.27127 A7 -0.00063 -0.00025 -0.00779 -0.00019 -0.01191 A8 0.00069 0.02748 0.07605 0.01305 0.02655 A9 0.00019 -0.00782 0.00629 -0.00046 -0.01153 A10 0.00018 0.00742 -0.02326 0.01536 -0.06603 A11 0.00012 -0.00092 0.00017 0.00030 -0.00295 A12 0.00102 -0.00096 -0.00250 0.00001 -0.00961 A13 0.00041 -0.00004 -0.00061 -0.00008 -0.00153 A14 -0.00020 -0.00002 -0.00010 -0.00053 0.00054 D1 0.00408 -0.07844 -0.00393 0.00628 -0.01748 D2 0.00132 0.07703 0.00148 0.00081 0.00429 D3 -0.00459 -0.00206 -0.00272 -0.00617 -0.00106 D4 0.00047 0.09232 -0.02658 -0.00079 0.11361 D5 -0.00519 -0.00076 0.00075 0.00100 0.00933 D6 -0.00010 -0.00214 0.00199 -0.00014 0.00355 D7 -0.00200 -0.02148 0.09360 0.01515 -0.07543 D8 -0.00004 0.00268 -0.00006 -0.00017 -0.00051 D9 -0.00268 0.00426 -0.00472 0.00164 0.00440 D10 -0.00041 0.00006 -0.00092 -0.00027 -0.00028 D11 -0.00060 0.00009 -0.00068 0.00323 -0.01594 D12 -0.00002 0.00024 -0.00183 0.00076 0.00107 D13 -0.00009 -0.00053 -0.00162 -0.00023 0.00337 A6 A7 A8 A9 A10 A6 0.29612 A7 0.00212 3.68669 A8 -0.00203 -3.72834 4.56068 A9 -0.00132 -0.07365 0.05366 0.27002 A10 -0.00017 -0.09829 0.49517 0.04801 0.77959 A11 0.00018 -0.00926 0.00771 -0.01304 -0.00946 A12 -0.00130 0.04680 0.03952 0.00774 0.05825 A13 -0.00001 0.00633 -0.00654 0.00029 -0.00010 A14 -0.00026 -0.00352 0.01616 0.00010 0.01018 D1 0.00027 -0.00826 0.06518 0.00387 -0.01490 D2 0.00035 0.00675 -0.05637 -0.00408 0.01501 D3 0.00089 -0.00313 0.04404 0.00075 0.03994 D4 -0.01027 0.00025 -0.00895 -0.03311 -0.01642 D5 -0.00649 0.00038 -0.00937 0.00070 -0.00318 D6 -0.00182 -0.01906 0.02282 0.09033 -0.10804 D7 -0.00071 0.01838 0.16548 -0.06198 0.25007 D8 0.00057 -0.13762 0.14539 -0.01215 -0.06890 D9 0.00041 0.15492 -0.24517 0.07389 -0.09023 D10 0.00002 -0.00395 0.00692 -0.00496 0.00700 D11 -0.00026 -0.00905 0.17867 -0.00089 0.17184 D12 0.00029 -0.00532 0.00438 0.00244 0.01757 D13 0.00008 -0.00398 0.03708 0.00306 0.03861 A11 A12 A13 A14 D1 A11 0.29490 A12 0.15213 0.40420 A13 0.00269 0.02457 0.27107 A14 -0.01801 -0.01300 0.11859 0.27562 D1 -0.00144 -0.00062 -0.00026 0.00044 0.15411 D2 0.00128 0.00038 0.00034 -0.00002 -0.12603 D3 -0.00001 -0.00105 -0.00015 -0.00020 -0.00971 D4 0.00021 0.00170 0.00030 0.00029 -0.07633 D5 0.00010 -0.00086 0.00038 0.00025 0.01716 D6 -0.00656 0.03526 0.00644 0.00043 -0.00040 D7 0.00565 -0.02328 -0.00778 0.00092 0.07845 D8 0.01612 -0.00030 0.00037 0.00138 0.00147 D9 -0.02317 0.02735 0.00158 -0.00051 0.00074 D10 0.01366 0.01430 0.00017 0.00032 -0.00020 D11 -0.00804 0.05285 -0.00202 0.01196 0.00182 D12 0.00354 0.00046 -0.00379 -0.00048 -0.00081 D13 0.00478 0.01468 0.00074 0.00369 -0.00111 D2 D3 D4 D5 D6 D2 0.12560 D3 0.00004 0.13820 D4 0.05686 -0.13169 0.40706 D5 -0.00015 0.04869 -0.06895 0.09483 D6 0.00030 -0.00024 0.00064 0.00078 0.49093 D7 -0.07772 0.04396 -0.27104 -0.00279 -0.49459 D8 -0.00140 -0.00043 -0.00112 0.00000 0.15756 D9 -0.00064 0.01375 -0.01676 -0.00109 0.18241 D10 0.00024 -0.00069 0.00143 -0.00064 -0.00137 D11 -0.00141 0.01644 -0.01692 -0.00198 0.00255 D12 0.00119 -0.00030 0.00146 -0.00017 -0.00622 D13 0.00100 -0.00041 0.00103 0.00057 -0.00217 D7 D8 D9 D10 D11 D7 0.87474 D8 -0.15531 0.24093 D9 -0.16191 -0.12521 0.28746 D10 0.00309 0.00202 -0.00160 0.10200 D11 0.07654 0.00505 0.01465 -0.09611 0.22343 D12 0.00501 -0.00197 -0.00160 -0.03205 0.03237 D13 0.01436 -0.00089 0.01087 -0.04241 0.07889 D12 D13 D12 0.08934 D13 -0.01455 0.09897 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 115.41007 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68266 0.00272 0.00484 0.00038 0.00523 4.68789 B2 2.08363 -0.01169 -0.05321 0.00120 -0.05201 2.03162 B3 2.05581 -0.00141 -0.00797 0.00015 -0.00782 2.04798 B4 2.04581 0.00027 0.00237 -0.00001 0.00236 2.04817 B5 2.01077 0.00387 0.01331 -0.00020 0.01311 2.02388 B6 2.48624 -0.00161 0.00252 -0.00010 0.00242 2.48866 B7 2.07228 -0.00848 -0.03850 0.00081 -0.03768 2.03460 B8 4.12091 0.00181 0.00597 -0.00065 0.00533 4.12624 B9 2.98589 0.00230 -0.00308 -0.00064 -0.00371 2.98218 B10 2.06202 -0.00283 -0.01406 0.00027 -0.01379 2.04823 B11 2.84234 0.00106 0.00097 0.00013 0.00110 2.84344 B12 2.07493 -0.00897 -0.04112 0.00088 -0.04024 2.03469 B13 2.48673 0.00030 0.00203 -0.00009 0.00194 2.48867 B14 2.06818 -0.00878 -0.03790 0.00080 -0.03710 2.03108 B15 2.01129 0.00367 0.01279 -0.00019 0.01260 2.02389 A1 2.65497 -0.00017 0.00150 -0.00004 0.00146 2.65642 A2 1.56041 -0.00072 0.00106 -0.00043 0.00063 1.56104 A3 2.36122 -0.00047 -0.00070 -0.00080 -0.00150 2.35972 A4 1.60035 0.00006 -0.00221 0.00006 -0.00215 1.59820 A5 0.53497 -0.00326 -0.00085 -0.00013 -0.00098 0.53399 A6 2.09377 -0.00003 -0.00136 0.00001 -0.00134 2.09243 A7 2.39616 0.00257 0.00231 0.00044 0.00275 2.39891 A8 1.90937 0.01021 0.00020 0.00040 0.00060 1.90997 A9 1.89372 -0.00028 0.00021 0.00011 0.00032 1.89404 A10 1.90901 0.01092 0.00055 0.00040 0.00094 1.90995 A11 2.03557 0.00002 0.00085 -0.00012 0.00073 2.03630 A12 2.14496 0.00315 0.00060 0.00030 0.00090 2.14587 A13 2.12965 -0.00015 0.00083 -0.00007 0.00076 2.13041 A14 2.13026 -0.00008 -0.00208 0.00001 -0.00206 2.12820 D1 2.76979 -0.00106 -0.00600 -0.00148 -0.00748 2.76230 D2 0.75299 0.00109 -0.00596 -0.00051 -0.00647 0.74653 D3 -0.49718 0.00107 -0.00486 -0.00029 -0.00514 -0.50232 D4 2.52567 0.00184 -0.00251 0.00129 -0.00122 2.52445 D5 2.99348 0.00009 0.00158 0.00161 0.00319 2.99667 D6 1.41123 0.00403 -0.00522 0.00242 -0.00280 1.40843 D7 1.42062 0.00535 -0.00223 0.00177 -0.00047 1.42016 D8 1.10671 -0.00202 0.00417 -0.00091 0.00327 1.10997 D9 -1.00350 -0.00809 0.00307 -0.00098 0.00208 -1.00142 D10 -1.57768 0.00137 -0.00336 0.00019 -0.00317 -1.58085 D11 1.42023 0.00733 -0.00183 0.00176 -0.00007 1.42016 D12 -3.00828 -0.00106 -0.00185 -0.00150 -0.00334 -3.01163 D13 0.14016 -0.00026 -0.00295 -0.00186 -0.00481 0.13535 Item Value Threshold Pt 42 Converged? Maximum Force 0.011690 0.000450 NO RMS Force 0.004509 0.000300 NO Maximum Displacement 0.052011 0.001800 NO RMS Displacement 0.013818 0.001200 NO Predicted change in energy=-1.351914D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.480724( 1) 3 3 H 2 1.075089( 2) 1 152.202( 16) 4 4 H 1 1.083747( 3) 2 89.441( 17) 3 158.268( 30) 0 5 5 H 1 1.083843( 4) 2 135.202( 18) 3 42.773( 31) 0 6 6 H 2 1.070989( 5) 1 91.570( 19) 4 -28.781( 32) 0 7 7 C 2 1.316941( 6) 1 30.595( 20) 4 144.640( 33) 0 8 8 H 7 1.076662( 7) 2 119.887( 21) 1 171.697( 34) 0 9 9 H 1 2.183513( 8) 7 137.447( 22) 2 80.697( 35) 0 10 10 C 1 1.578102( 9) 7 109.433( 23) 2 81.369( 36) 0 11 11 H 10 1.083875( 10) 1 108.521( 24) 7 63.597( 37) 0 12 12 C 10 1.504683( 11) 1 109.432( 25) 7 -57.377( 38) 0 13 13 H 12 1.076712( 12) 10 116.672( 26) 1 -90.576( 39) 0 14 14 C 12 1.316950( 13) 10 122.949( 27) 1 81.369( 40) 0 15 15 H 14 1.074801( 14) 12 122.063( 28) 10 -172.553( 41) 0 16 16 H 14 1.070998( 15) 12 121.937( 29) 10 7.755( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.480724 3 1 0 0.501375 0.000000 3.431743 4 1 0 -1.006674 -0.401251 0.010574 5 1 0 0.560585 -0.518614 -0.769091 6 1 0 -1.062495 0.131384 2.510065 7 6 0 0.651414 -0.157929 1.347122 8 1 0 1.721261 -0.278588 1.355447 9 1 0 -0.560719 1.635373 -1.333745 10 6 0 -0.074961 1.532139 -0.370589 11 1 0 0.935263 1.914351 -0.460840 12 6 0 -0.830707 2.269987 0.701091 13 1 0 -1.895171 2.360423 0.566756 14 6 0 -0.276921 2.655032 1.832205 15 1 0 -0.853687 3.075659 2.635704 16 1 0 0.776906 2.571896 2.004176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480724 0.000000 3 H 3.468175 1.075089 0.000000 4 H 1.083747 2.697413 3.760268 0.000000 5 H 1.083843 3.338339 4.233140 1.754409 0.000000 6 H 2.728843 1.070989 1.820011 2.556223 3.716147 7 C 1.504666 1.316941 2.095972 2.143554 2.148651 8 H 2.208526 2.075234 2.424198 3.043905 2.432785 9 H 2.183513 4.187961 5.149016 2.480707 2.493154 10 C 1.578102 3.237754 4.139727 2.179764 2.183646 11 H 2.179869 3.632114 4.359496 3.058654 2.480871 12 C 2.516832 3.001668 3.792591 2.764651 3.445784 13 H 3.079689 3.581416 4.418504 2.953914 4.012989 14 C 3.237723 2.747081 3.195851 3.632044 4.188100 15 H 4.139492 3.195697 3.453918 4.359313 5.148940 16 H 3.351858 2.728613 2.954406 3.999401 4.158011 6 7 8 9 10 6 H 0.000000 7 C 2.091320 0.000000 8 H 3.041466 1.076662 0.000000 9 H 4.157961 3.445612 4.012784 0.000000 10 C 3.351941 2.516839 3.079666 1.083646 0.000000 11 H 3.999536 2.764713 2.953925 1.754353 1.083875 12 C 2.810648 2.916987 3.665509 2.148531 1.504683 13 H 3.072200 3.665537 4.545876 2.432769 2.208582 14 C 2.728630 3.001642 3.581362 3.338186 2.480721 15 H 2.954343 3.792342 4.418188 4.232821 3.467948 16 H 3.097647 2.810589 3.072119 3.715916 2.728787 11 12 13 14 15 11 H 0.000000 12 C 2.143644 0.000000 13 H 3.044059 1.076712 0.000000 14 C 2.697416 1.316950 2.075304 0.000000 15 H 3.759995 2.095796 2.424210 1.074801 0.000000 16 H 2.556119 2.091315 3.041528 1.070998 1.819735 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2019 C2-C1-H4= 89.441 C2-C1-H5=135.2021 H4-C1-H5=108.0713 C1-C2-H6= 91.5699 H3-C2-H6=116.0033 C1-C2-C7= 30.5953 H3-C2-C7=122.0573 H6-C2-C7=121.9388 C2-C7-H8=119.8872 C2-C1-H9=127.6492 H4-C1-H9= 92.5634 H5-C1-H9= 93.3111 C2-C1-C10=103.5817 H4-C1-C10=108.5196 H5-C1-C10=108.8137 H9-C1-C10= 28.0192 C1-C10-H11=108.5206 C1-C10-C12=109.4321 H11-C10-C12=110.7639 C10-C12-H13=116.6716 C10-C12-C14=122.9491 H13-C12-C14=119.8892 C12-C14-H15=122.0633 C12-C14-H16=121.9367 H15-C14-H16=115.9994 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760068 1.217623 -0.211620 2 6 0 1.341098 -1.192582 -0.297087 3 1 0 1.720982 -2.095553 0.145799 4 1 0 0.816303 1.258648 -1.293129 5 1 0 1.232896 2.109184 0.183688 6 1 0 0.894062 -1.296235 -1.264781 7 6 0 1.425088 -0.027104 0.310319 8 1 0 1.873381 0.037762 1.287062 9 1 0 -1.233057 2.108913 -0.183589 10 6 0 -0.760221 1.217549 0.211614 11 1 0 -0.816485 1.258522 1.293252 12 6 0 -1.425101 -0.027260 -0.310357 13 1 0 -1.873406 0.037569 -1.287152 14 6 0 -1.340959 -1.192724 0.297072 15 1 0 -1.720624 -2.095562 -0.145572 16 1 0 -0.893889 -1.296266 1.264773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6082727 3.6000628 2.3078267 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7708860810 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.676704004 A.U. after 10 cycles Convg = 0.8887D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.25D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001168585 0.001207896 0.001166684 2 6 0.003626561 -0.012816798 0.003176077 3 1 0.000020303 -0.001915399 -0.000553915 4 1 -0.000014611 0.000240069 0.000232083 5 1 -0.000254125 -0.000019288 0.000003582 6 1 0.000081780 -0.000772124 0.000431969 7 6 0.001573754 -0.002996123 0.000084272 8 1 -0.000506274 -0.000368603 -0.000214539 9 1 0.000191854 0.000036089 -0.000106407 10 6 0.001180135 -0.000503337 0.001792849 11 1 -0.000091076 -0.000141982 0.000325478 12 6 -0.001533106 0.002678723 -0.001409031 13 1 0.000564728 0.000240683 -0.000310216 14 6 -0.003505212 0.012713632 -0.003431278 15 1 -0.000062034 0.001536366 -0.001206429 16 1 -0.000104094 0.000880197 0.000018822 ------------------------------------------------------------------- Cartesian Forces: Max 0.012816798 RMS 0.002943451 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009557( 1) 3 H 2 -0.000481( 2) 1 -0.000561( 16) 4 H 1 -0.000073( 3) 2 -0.000477( 17) 3 -0.002084( 30) 0 5 H 1 -0.000125( 4) 2 0.000247( 18) 3 0.000269( 31) 0 6 H 2 -0.000164( 5) 1 0.000884( 19) 4 0.001530( 32) 0 7 C 2 -0.011451( 6) 1 -0.016826( 20) 4 0.001022( 33) 0 8 H 7 -0.000463( 7) 2 0.000491( 21) 1 0.000717( 34) 0 9 H 1 0.000043( 8) 7 -0.000095( 22) 2 0.000605( 35) 0 10 C 1 0.018057( 9) 7 0.077048( 23) 2 0.028548( 36) 0 11 H 10 -0.000162( 10) 1 -0.000342( 24) 7 -0.000550( 37) 0 12 C 10 0.006667( 11) 1 0.076862( 25) 7 -0.018699( 38) 0 13 H 12 -0.000499( 12) 10 -0.000370( 26) 1 -0.000794( 39) 0 14 C 12 -0.001087( 13) 10 0.021715( 27) 1 0.030785( 40) 0 15 H 14 -0.000267( 14) 12 -0.001129( 28) 10 -0.003192( 41) 0 16 H 14 -0.000168( 15) 12 0.000760( 29) 10 0.001349( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.077048005 RMS 0.019105960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 28 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28486 B2 0.00100 0.39278 B3 0.00150 -0.00009 0.37144 B4 0.00691 0.00028 0.00406 0.37156 B5 -0.00184 0.00327 0.00067 -0.00015 0.40325 B6 -0.18114 0.00371 0.00426 -0.00720 0.00882 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00082 0.00010 0.00043 0.00059 0.00010 B9 0.02862 0.00051 0.00575 0.00500 -0.00305 B10 0.00001 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00527 0.00007 0.00018 -0.00066 0.00067 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00328 -0.00018 0.00035 -0.00008 0.00158 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00070 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00883 0.00078 0.00094 0.00108 -0.02129 A2 0.00964 -0.00093 -0.00364 -0.01618 0.00222 A3 0.07964 0.00215 -0.00687 0.00072 -0.00016 A4 0.00007 -0.02267 0.00137 -0.00060 -0.00063 A5 0.42602 -0.03504 0.02891 -0.00787 0.03618 A6 -0.00663 -0.00181 -0.00398 0.00118 0.00528 A7 -0.00692 -0.00027 0.00305 0.00282 -0.00052 A8 0.07072 0.00163 -0.01160 -0.01220 -0.00743 A9 -0.00200 0.00014 0.00397 -0.00065 -0.00024 A10 0.02811 0.00196 -0.00313 0.00569 -0.01155 A11 0.00021 0.00014 0.00109 -0.00012 0.00004 A12 -0.00071 0.00057 -0.00004 0.00035 0.00081 A13 0.00016 -0.00005 0.00006 0.00003 -0.00011 A14 0.00030 -0.00023 -0.00023 0.00004 -0.00010 D1 -0.00348 0.00038 0.01377 0.00396 -0.00213 D2 0.00437 -0.00010 -0.01454 -0.00415 0.00040 D3 0.00981 0.00162 -0.00219 -0.00054 -0.00725 D4 -0.00508 -0.00211 -0.00758 0.01105 0.01031 D5 -0.00305 -0.00037 -0.00016 0.00057 0.00075 D6 -0.00011 -0.00006 -0.00063 -0.00003 -0.00016 D7 0.04507 0.00186 0.01332 -0.01422 -0.01465 D8 -0.00147 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00065 0.00069 -0.00158 0.00062 -0.00451 D10 0.00045 0.00014 -0.00057 0.00025 -0.00050 D11 0.00081 0.00081 -0.00099 -0.00034 -0.00301 D12 -0.00044 -0.00015 0.00001 0.00038 -0.00059 D13 0.00061 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85536 B7 0.01251 0.38681 B8 -0.00006 0.00037 0.22523 B9 -0.02959 0.00032 -0.10921 0.34023 B10 0.00054 0.00040 -0.00040 0.00912 0.37115 B11 0.00724 -0.00020 -0.00549 0.03977 0.00498 B12 -0.00012 -0.00005 0.00090 0.00035 -0.00028 B13 -0.00220 -0.00003 -0.00040 -0.00525 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00103 0.00006 0.00006 -0.00310 0.00067 A1 0.02896 -0.00217 0.00009 -0.00043 0.00006 A2 0.02756 0.00451 0.00046 -0.01015 -0.00032 A3 -0.09255 -0.00109 0.00197 -0.03032 0.00005 A4 0.04072 0.00535 0.00011 0.00463 -0.00022 A5 -0.14364 0.05038 0.00012 0.01910 0.00166 A6 0.01380 0.00450 -0.00040 0.00019 -0.00100 A7 0.00145 -0.00112 0.63578 -0.19835 0.02532 A8 -0.06773 0.00254 -0.61811 0.32205 -0.03050 A9 0.00026 0.00091 0.00360 0.03103 -0.00300 A10 -0.03036 -0.00014 0.00677 0.17006 -0.00884 A11 0.00010 0.00001 0.00054 -0.00117 0.00392 A12 0.00128 0.00061 -0.00257 0.03990 -0.00479 A13 -0.00035 0.00024 -0.00002 0.00093 0.00069 A14 -0.00082 0.00029 0.00003 0.00364 0.00152 D1 0.00331 0.00039 0.00228 -0.02174 0.00048 D2 -0.00110 -0.00066 -0.00165 0.02263 -0.00047 D3 -0.01063 -0.00083 0.00100 0.00858 0.00013 D4 0.02204 0.00165 0.00008 -0.03289 -0.00463 D5 0.00156 0.00262 -0.00042 -0.00016 0.00067 D6 -0.00009 0.00041 -0.01935 0.01289 -0.02670 D7 -0.04660 -0.00076 0.01892 0.04329 0.02929 D8 0.00078 0.00003 0.00748 -0.02212 -0.00428 D9 0.01080 0.00013 -0.01270 -0.00524 -0.01451 D10 -0.00076 0.00008 -0.00013 0.00031 0.00064 D11 -0.00010 0.00054 -0.00046 0.05180 -0.00064 D12 0.00105 0.00006 0.00054 0.00186 -0.00150 D13 -0.00094 0.00035 0.00022 0.00795 -0.00177 B11 B12 B13 B14 B15 B11 0.31669 B12 0.00465 0.38669 B13 0.01720 0.00743 0.73095 B14 -0.00046 0.00126 0.00611 0.39345 B15 -0.00002 -0.00014 0.00537 0.00327 0.40322 A1 0.00012 0.00022 -0.00021 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00100 -0.00007 -0.00004 A3 -0.00261 -0.00044 -0.00163 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00075 -0.00020 -0.00009 A5 -0.00880 -0.00124 0.00579 -0.00058 0.00038 A6 0.00020 -0.00002 -0.00072 -0.00016 0.00003 A7 0.05284 0.00316 0.00639 0.00319 -0.00118 A8 -0.03331 -0.00419 -0.00745 -0.00142 -0.01047 A9 -0.02705 -0.00227 0.00318 0.00033 -0.00146 A10 0.00893 -0.00043 -0.01194 0.00053 -0.00903 A11 0.03544 -0.00405 -0.04245 0.00174 -0.00511 A12 0.06190 -0.02508 0.00486 0.00816 -0.01504 A13 0.00536 -0.00223 0.04018 0.00085 -0.02161 A14 -0.00127 0.00540 0.04167 -0.02272 -0.00014 D1 -0.00187 -0.00056 -0.00075 -0.00019 -0.00043 D2 0.00175 0.00061 0.00101 0.00010 0.00011 D3 0.00105 0.00039 -0.00094 0.00038 0.00029 D4 0.00477 -0.00073 0.00109 -0.00032 0.00040 D5 -0.00045 -0.00008 0.00049 -0.00012 0.00048 D6 0.04807 -0.00200 0.00991 0.00192 0.00040 D7 -0.05506 0.00250 -0.00909 -0.00106 -0.00436 D8 0.03471 0.00387 -0.00158 -0.00083 0.00182 D9 -0.00156 -0.00533 0.01738 0.00290 -0.00605 D10 0.00622 -0.00322 -0.00299 0.00060 -0.00141 D11 0.01990 0.00219 0.01141 0.00076 -0.01257 D12 0.00119 -0.00023 0.00017 0.00043 -0.00055 D13 0.00705 -0.00039 0.00097 0.00005 -0.00617 A1 A2 A3 A4 A5 A1 0.26965 A2 0.00075 0.27400 A3 0.00582 0.03341 0.27982 A4 0.11808 0.00119 -0.00091 0.27653 A5 -0.17339 0.19666 -0.07502 0.14729 2.49832 A6 -0.00344 -0.02004 0.00653 0.01813 -0.27364 A7 -0.00064 -0.00023 -0.00774 -0.00018 -0.01218 A8 0.00070 0.02784 0.07601 0.01312 0.02680 A9 0.00018 -0.00785 0.00634 -0.00045 -0.01146 A10 0.00010 0.00739 -0.02327 0.01563 -0.06626 A11 0.00012 -0.00092 0.00014 0.00030 -0.00299 A12 0.00104 -0.00098 -0.00251 0.00002 -0.00933 A13 0.00043 -0.00004 -0.00062 -0.00007 -0.00154 A14 -0.00019 -0.00002 -0.00010 -0.00051 0.00059 D1 0.00405 -0.07869 -0.00372 0.00617 -0.01710 D2 0.00133 0.07725 0.00127 0.00080 0.00414 D3 -0.00461 -0.00215 -0.00276 -0.00588 -0.00134 D4 0.00049 0.09270 -0.02680 -0.00098 0.11386 D5 -0.00507 -0.00072 0.00076 0.00091 0.00924 D6 -0.00010 -0.00215 0.00200 -0.00014 0.00373 D7 -0.00209 -0.02163 0.09370 0.01534 -0.07669 D8 -0.00004 0.00271 -0.00007 -0.00017 -0.00047 D9 -0.00276 0.00430 -0.00475 0.00164 0.00363 D10 -0.00043 0.00007 -0.00092 -0.00029 -0.00033 D11 -0.00066 0.00010 -0.00070 0.00323 -0.01605 D12 -0.00003 0.00024 -0.00184 0.00076 0.00111 D13 -0.00010 -0.00053 -0.00163 -0.00024 0.00331 A6 A7 A8 A9 A10 A6 0.29786 A7 0.00216 3.57575 A8 -0.00219 -3.61731 4.45131 A9 -0.00132 -0.07350 0.05372 0.27100 A10 -0.00016 -0.09888 0.49786 0.04826 0.78099 A11 0.00018 -0.00911 0.00751 -0.01302 -0.00932 A12 -0.00131 0.04702 0.04013 0.00796 0.05833 A13 0.00000 0.00644 -0.00672 0.00031 -0.00015 A14 -0.00026 -0.00349 0.01646 0.00013 0.01034 D1 0.00016 -0.00820 0.06528 0.00392 -0.01494 D2 0.00042 0.00672 -0.05641 -0.00415 0.01509 D3 0.00090 -0.00313 0.04483 0.00073 0.04058 D4 -0.01008 0.00017 -0.00952 -0.03320 -0.01701 D5 -0.00634 0.00036 -0.00951 0.00072 -0.00323 D6 -0.00183 -0.02656 0.03181 0.09009 -0.10689 D7 -0.00068 0.02591 0.15789 -0.06167 0.25043 D8 0.00057 -0.13739 0.14554 -0.01215 -0.06894 D9 0.00047 0.15628 -0.24492 0.07393 -0.08904 D10 0.00003 -0.00385 0.00685 -0.00488 0.00720 D11 -0.00024 -0.00897 0.18017 -0.00095 0.17319 D12 0.00030 -0.00536 0.00445 0.00247 0.01778 D13 0.00009 -0.00399 0.03765 0.00309 0.03931 A11 A12 A13 A14 D1 A11 0.29679 A12 0.15317 0.40441 A13 0.00324 0.02535 0.27209 A14 -0.01824 -0.01331 0.11927 0.27673 D1 -0.00148 -0.00061 -0.00026 0.00043 0.15481 D2 0.00131 0.00036 0.00034 -0.00002 -0.12665 D3 -0.00002 -0.00106 -0.00015 -0.00021 -0.00997 D4 0.00026 0.00174 0.00031 0.00030 -0.07636 D5 0.00010 -0.00088 0.00040 0.00027 0.01725 D6 -0.00667 0.03480 0.00642 0.00043 -0.00039 D7 0.00569 -0.02260 -0.00783 0.00095 0.07862 D8 0.01619 -0.00064 0.00037 0.00134 0.00148 D9 -0.02343 0.02843 0.00154 -0.00044 0.00071 D10 0.01337 0.01420 0.00022 0.00032 -0.00020 D11 -0.00786 0.05399 -0.00220 0.01223 0.00186 D12 0.00348 0.00057 -0.00362 -0.00043 -0.00080 D13 0.00468 0.01501 0.00052 0.00387 -0.00112 D2 D3 D4 D5 D6 D2 0.12623 D3 0.00002 0.13886 D4 0.05710 -0.13209 0.40795 D5 -0.00016 0.04889 -0.06921 0.09557 D6 0.00029 -0.00024 0.00069 0.00076 0.49979 D7 -0.07791 0.04445 -0.27214 -0.00273 -0.50348 D8 -0.00140 -0.00043 -0.00111 0.00000 0.15704 D9 -0.00063 0.01372 -0.01663 -0.00104 0.18057 D10 0.00025 -0.00071 0.00149 -0.00064 -0.00132 D11 -0.00140 0.01648 -0.01695 -0.00198 0.00256 D12 0.00119 -0.00029 0.00146 -0.00018 -0.00618 D13 0.00100 -0.00048 0.00112 0.00060 -0.00219 D7 D8 D9 D10 D11 D7 0.88511 D8 -0.15479 0.24092 D9 -0.15992 -0.12505 0.28590 D10 0.00301 0.00193 -0.00156 0.10272 D11 0.07695 0.00508 0.01494 -0.09693 0.22532 D12 0.00501 -0.00203 -0.00156 -0.03219 0.03248 D13 0.01437 -0.00097 0.01092 -0.04256 0.07948 D12 D13 D12 0.08958 D13 -0.01479 0.09965 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 104.69638 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68789 0.00006 -0.00054 0.00154 0.00101 4.68889 B2 2.03162 -0.00081 0.00056 -0.00250 -0.00194 2.02968 B3 2.04798 -0.00012 0.00010 -0.00039 -0.00029 2.04770 B4 2.04817 0.00003 -0.00006 0.00020 0.00014 2.04831 B5 2.02388 0.00022 -0.00021 0.00078 0.00057 2.02444 B6 2.48866 0.00003 0.00001 0.00003 0.00004 2.48870 B7 2.03460 -0.00059 0.00043 -0.00183 -0.00140 2.03320 B8 4.12624 0.00011 0.00046 -0.00116 -0.00070 4.12554 B9 2.98218 -0.00006 0.00071 -0.00195 -0.00124 2.98094 B10 2.04823 -0.00021 0.00017 -0.00069 -0.00052 2.04771 B11 2.84344 0.00000 -0.00017 0.00051 0.00034 2.84377 B12 2.03469 -0.00062 0.00046 -0.00195 -0.00150 2.03320 B13 2.48867 0.00003 0.00002 0.00000 0.00002 2.48869 B14 2.03108 -0.00059 0.00043 -0.00181 -0.00139 2.02969 B15 2.02389 0.00021 -0.00021 0.00076 0.00055 2.02444 A1 2.65642 0.00002 0.00000 0.00003 0.00003 2.65645 A2 1.56104 0.00001 0.00041 -0.00114 -0.00073 1.56031 A3 2.35972 -0.00001 0.00083 -0.00232 -0.00149 2.35823 A4 1.59820 -0.00002 0.00002 -0.00011 -0.00009 1.59810 A5 0.53399 -0.00001 0.00015 -0.00041 -0.00026 0.53373 A6 2.09243 -0.00001 0.00003 -0.00008 -0.00005 2.09237 A7 2.39891 0.00012 -0.00052 0.00145 0.00093 2.39984 A8 1.90997 -0.00004 -0.00041 0.00111 0.00070 1.91068 A9 1.89404 0.00000 -0.00013 0.00037 0.00025 1.89429 A10 1.90995 0.00002 -0.00041 0.00113 0.00072 1.91067 A11 2.03630 0.00002 0.00008 -0.00019 -0.00011 2.03619 A12 2.14587 0.00001 -0.00031 0.00080 0.00050 2.14636 A13 2.13041 0.00001 0.00005 -0.00012 -0.00007 2.13034 A14 2.12820 -0.00002 0.00005 -0.00017 -0.00012 2.12808 D1 2.76230 -0.00001 0.00163 -0.00440 -0.00277 2.75953 D2 0.74653 -0.00001 0.00064 -0.00165 -0.00101 0.74552 D3 -0.50232 -0.00003 0.00040 -0.00106 -0.00066 -0.50298 D4 2.52445 0.00001 -0.00126 0.00354 0.00228 2.52674 D5 2.99667 0.00001 -0.00167 0.00462 0.00295 2.99962 D6 1.40843 -0.00001 -0.00236 0.00668 0.00432 1.41275 D7 1.42016 0.00001 -0.00176 0.00496 0.00320 1.42335 D8 1.10997 0.00002 0.00085 -0.00246 -0.00161 1.10836 D9 -1.00142 0.00003 0.00097 -0.00284 -0.00187 -1.00329 D10 -1.58085 0.00000 -0.00014 0.00048 0.00035 -1.58050 D11 1.42016 0.00001 -0.00176 0.00498 0.00321 1.42337 D12 -3.01163 -0.00002 0.00156 -0.00431 -0.00275 -3.01438 D13 0.13535 -0.00002 0.00197 -0.00546 -0.00349 0.13186 Item Value Threshold Pt 42 Converged? Maximum Force 0.000812 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.004322 0.001800 NO RMS Displacement 0.001598 0.001200 NO Predicted change in energy=-5.933860D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.481255( 1) 3 3 H 2 1.074062( 2) 1 152.204( 16) 4 4 H 1 1.083594( 3) 2 89.399( 17) 3 158.109( 30) 0 5 5 H 1 1.083917( 4) 2 135.117( 18) 3 42.715( 31) 0 6 6 H 2 1.071289( 5) 1 91.565( 19) 4 -28.819( 32) 0 7 7 C 2 1.316961( 6) 1 30.580( 20) 4 144.771( 33) 0 8 8 H 7 1.075922( 7) 2 119.884( 21) 1 171.865( 34) 0 9 9 H 1 2.183141( 8) 7 137.501( 22) 2 80.945( 35) 0 10 10 C 1 1.577448( 9) 7 109.474( 23) 2 81.552( 36) 0 11 11 H 10 1.083602( 10) 1 108.535( 24) 7 63.504( 37) 0 12 12 C 10 1.504861( 11) 1 109.473( 25) 7 -57.485( 38) 0 13 13 H 12 1.075921( 12) 10 116.665( 26) 1 -90.556( 39) 0 14 14 C 12 1.316959( 13) 10 122.978( 27) 1 81.553( 40) 0 15 15 H 14 1.074068( 14) 12 122.059( 28) 10 -172.711( 41) 0 16 16 H 14 1.071289( 15) 12 121.930( 29) 10 7.555( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.481255 3 1 0 0.500869 0.000000 3.431382 4 1 0 -1.005409 -0.403979 0.011361 5 1 0 0.561984 -0.518859 -0.768007 6 1 0 -1.063070 0.129177 2.510506 7 6 0 0.651925 -0.154567 1.347461 8 1 0 1.721336 -0.272459 1.355757 9 1 0 -0.563540 1.630497 -1.337910 10 6 0 -0.078803 1.530539 -0.373606 11 1 0 0.930095 1.915626 -0.463195 12 6 0 -0.838503 2.269291 0.694900 13 1 0 -1.902205 2.356206 0.558557 14 6 0 -0.287461 2.662056 1.824709 15 1 0 -0.866241 3.085216 2.624441 16 1 0 0.766542 2.582054 1.998887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.481255 0.000000 3 H 3.467744 1.074062 0.000000 4 H 1.083594 2.697114 3.758805 0.000000 5 H 1.083917 3.338076 4.231763 1.754233 0.000000 6 H 2.729367 1.071289 1.819507 2.556033 3.716100 7 C 1.504842 1.316961 2.095098 2.143391 2.148489 8 H 2.208010 2.074604 2.423220 3.042998 2.432115 9 H 2.183141 4.190719 5.151469 2.480902 2.492253 10 C 1.577448 3.240215 4.142041 2.179256 2.183161 11 H 2.179277 3.633798 4.361374 3.058095 2.480954 12 C 2.517073 3.007297 3.798938 2.764318 3.446047 13 H 3.079298 3.587041 4.424883 2.953352 4.012231 14 C 3.240176 2.756851 3.207709 3.633765 4.190698 15 H 4.142055 3.207714 3.469683 4.361425 5.151493 16 H 3.354123 2.736287 2.964730 4.000808 4.160915 6 7 8 9 10 6 H 0.000000 7 C 2.091505 0.000000 8 H 3.041000 1.075922 0.000000 9 H 4.160986 3.446017 4.012200 0.000000 10 C 3.354207 2.517066 3.079286 1.083902 0.000000 11 H 4.000876 2.764336 2.953365 1.754244 1.083602 12 C 2.815483 2.919298 3.667425 2.148483 1.504861 13 H 3.077972 3.667415 4.547028 2.432132 2.208042 14 C 2.736305 3.007254 3.586999 3.338037 2.481221 15 H 2.964775 3.798908 4.424827 4.231791 3.467761 16 H 3.102554 2.815420 3.077905 3.716019 2.729289 11 12 13 14 15 11 H 0.000000 12 C 2.143409 0.000000 13 H 3.043027 1.075921 0.000000 14 C 2.697055 1.316959 2.074629 0.000000 15 H 3.758757 2.095144 2.423335 1.074068 0.000000 16 H 2.555919 2.091500 3.041015 1.071289 1.819470 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2036 C2-C1-H4= 89.3993 C2-C1-H5=135.1169 H4-C1-H5=108.0612 C1-C2-H6= 91.5646 H3-C2-H6=116.0146 C1-C2-C7= 30.5803 H3-C2-C7=122.0549 H6-C2-C7=121.93 C2-C7-H8=119.8842 C2-C1-H9=127.7949 H4-C1-H9= 92.5997 H5-C1-H9= 93.2747 C2-C1-C10=103.7002 H4-C1-C10=108.5335 H5-C1-C10=108.8166 H9-C1-C10= 28.0314 C1-C10-H11=108.5346 C1-C10-C12=109.4731 H11-C10-C12=110.7489 C10-C12-H13=116.6653 C10-C12-C14=122.9776 H13-C12-C14=119.887 C12-C14-H15=122.0593 C12-C14-H16=121.9298 H15-C14-H16=116.0104 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759785 1.217035 0.211495 2 6 0 -1.346171 -1.192430 0.296700 3 1 0 -1.728833 -2.093373 -0.145432 4 1 0 -0.816306 1.257330 1.292863 5 1 0 -1.232510 2.109014 -0.183193 6 1 0 -0.898768 -1.297214 1.264436 7 6 0 -1.426077 -0.026905 -0.311209 8 1 0 -1.873984 0.039044 -1.287240 9 1 0 1.232667 2.108908 0.183178 10 6 0 0.759889 1.216975 -0.211510 11 1 0 0.816435 1.257231 -1.292887 12 6 0 1.426090 -0.027015 0.311245 13 1 0 1.873989 0.038902 1.287281 14 6 0 1.346059 -1.192508 -0.296703 15 1 0 1.728647 -2.093547 0.145313 16 1 0 0.898633 -1.297208 -1.264436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6108271 3.5882332 2.3036790 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6869665668 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.677055316 A.U. after 13 cycles Convg = 0.2163D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.23D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001054657 0.001161891 0.001172473 2 6 0.003127874 -0.012487867 0.002415840 3 1 0.000374693 -0.001862943 0.000111043 4 1 -0.000121964 0.000197863 0.000234943 5 1 -0.000270059 -0.000005995 0.000023703 6 1 0.000268936 -0.000792864 0.000411468 7 6 0.000979978 -0.002928274 0.000136816 8 1 0.000040519 -0.000421192 -0.000212442 9 1 0.000265520 0.000023395 0.000030371 10 6 0.000926036 -0.000475384 0.001668883 11 1 0.000091078 -0.000069145 0.000308273 12 6 -0.000915484 0.002641491 -0.001300288 13 1 -0.000012972 0.000278672 -0.000383322 14 6 -0.003063821 0.012158312 -0.003805076 15 1 -0.000350844 0.001695445 -0.000789230 16 1 -0.000284832 0.000886593 -0.000023454 ------------------------------------------------------------------- Cartesian Forces: Max 0.012487867 RMS 0.002812977 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009364( 1) 3 H 2 0.000273( 2) 1 -0.000568( 16) 4 H 1 0.000042( 3) 2 -0.000480( 17) 3 -0.002034( 30) 0 5 H 1 -0.000154( 4) 2 0.000248( 18) 3 0.000271( 31) 0 6 H 2 -0.000351( 5) 1 0.000853( 19) 4 0.001527( 32) 0 7 C 2 -0.011286( 6) 1 -0.016527( 20) 4 0.000976( 33) 0 8 H 7 0.000085( 7) 2 0.000493( 21) 1 0.000701( 34) 0 9 H 1 -0.000070( 8) 7 -0.000540( 22) 2 0.000623( 35) 0 10 C 1 0.017812( 9) 7 0.075861( 23) 2 0.027863( 36) 0 11 H 10 0.000035( 10) 1 -0.000336( 24) 7 -0.000549( 37) 0 12 C 10 0.006532( 11) 1 0.075230( 25) 7 -0.018561( 38) 0 13 H 12 0.000084( 12) 10 -0.000379( 26) 1 -0.000777( 39) 0 14 C 12 -0.001113( 13) 10 0.021265( 27) 1 0.030106( 40) 0 15 H 14 0.000269( 14) 12 -0.001105( 28) 10 -0.003102( 41) 0 16 H 14 -0.000350( 15) 12 0.000740( 29) 10 0.001343( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.075861455 RMS 0.018751691 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 29 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28461 B2 0.00100 0.39516 B3 0.00150 -0.00009 0.37177 B4 0.00692 0.00028 0.00406 0.37138 B5 -0.00183 0.00327 0.00067 -0.00015 0.40253 B6 -0.18110 0.00370 0.00426 -0.00721 0.00884 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00083 0.00010 0.00043 0.00059 0.00010 B9 0.02831 0.00051 0.00577 0.00503 -0.00302 B10 0.00002 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00517 0.00008 0.00020 -0.00066 0.00065 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00318 -0.00018 0.00035 -0.00008 0.00157 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00068 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00879 0.00080 0.00093 0.00108 -0.02134 A2 0.00960 -0.00093 -0.00365 -0.01615 0.00222 A3 0.07957 0.00214 -0.00683 0.00072 -0.00016 A4 0.00001 -0.02263 0.00137 -0.00060 -0.00061 A5 0.42577 -0.03502 0.02892 -0.00784 0.03621 A6 -0.00665 -0.00181 -0.00398 0.00117 0.00528 A7 -0.00692 -0.00027 0.00304 0.00284 -0.00052 A8 0.07027 0.00165 -0.01159 -0.01221 -0.00736 A9 -0.00197 0.00014 0.00398 -0.00065 -0.00024 A10 0.02757 0.00196 -0.00311 0.00572 -0.01144 A11 0.00020 0.00013 0.00110 -0.00012 0.00004 A12 -0.00065 0.00057 -0.00002 0.00035 0.00079 A13 0.00016 -0.00005 0.00006 0.00003 -0.00011 A14 0.00030 -0.00022 -0.00023 0.00004 -0.00010 D1 -0.00359 0.00037 0.01380 0.00396 -0.00210 D2 0.00450 -0.00009 -0.01457 -0.00415 0.00040 D3 0.00964 0.00160 -0.00218 -0.00054 -0.00710 D4 -0.00489 -0.00208 -0.00763 0.01109 0.01014 D5 -0.00307 -0.00036 -0.00016 0.00058 0.00074 D6 -0.00010 -0.00006 -0.00063 -0.00002 -0.00016 D7 0.04450 0.00186 0.01333 -0.01425 -0.01445 D8 -0.00148 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00076 0.00068 -0.00158 0.00062 -0.00442 D10 0.00044 0.00014 -0.00057 0.00025 -0.00049 D11 0.00081 0.00082 -0.00098 -0.00033 -0.00299 D12 -0.00044 -0.00015 0.00001 0.00039 -0.00058 D13 0.00059 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85546 B7 0.01249 0.38852 B8 -0.00006 0.00037 0.22504 B9 -0.02928 0.00033 -0.10913 0.34006 B10 0.00053 0.00040 -0.00040 0.00913 0.37175 B11 0.00708 -0.00019 -0.00547 0.03949 0.00497 B12 -0.00012 -0.00005 0.00090 0.00036 -0.00028 B13 -0.00205 -0.00003 -0.00041 -0.00522 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00104 0.00006 0.00006 -0.00307 0.00067 A1 0.02904 -0.00217 0.00010 -0.00043 0.00006 A2 0.02768 0.00451 0.00046 -0.01024 -0.00033 A3 -0.09248 -0.00109 0.00198 -0.03042 0.00005 A4 0.04078 0.00535 0.00011 0.00453 -0.00022 A5 -0.14359 0.05035 0.00012 0.01925 0.00167 A6 0.01382 0.00450 -0.00040 0.00021 -0.00100 A7 0.00146 -0.00112 0.63444 -0.19748 0.02541 A8 -0.06720 0.00255 -0.61672 0.31812 -0.03054 A9 0.00022 0.00091 0.00359 0.03105 -0.00297 A10 -0.02991 -0.00013 0.00680 0.16704 -0.00882 A11 0.00010 0.00001 0.00054 -0.00118 0.00392 A12 0.00115 0.00061 -0.00255 0.03928 -0.00482 A13 -0.00033 0.00024 -0.00002 0.00093 0.00069 A14 -0.00080 0.00029 0.00003 0.00357 0.00152 D1 0.00342 0.00040 0.00228 -0.02176 0.00048 D2 -0.00127 -0.00066 -0.00166 0.02263 -0.00047 D3 -0.01035 -0.00081 0.00100 0.00831 0.00013 D4 0.02177 0.00161 0.00006 -0.03260 -0.00463 D5 0.00155 0.00258 -0.00042 -0.00014 0.00067 D6 -0.00011 0.00041 -0.01836 0.01258 -0.02661 D7 -0.04614 -0.00075 0.01796 0.04229 0.02921 D8 0.00079 0.00003 0.00747 -0.02212 -0.00429 D9 0.01088 0.00013 -0.01271 -0.00501 -0.01450 D10 -0.00074 0.00008 -0.00014 0.00031 0.00064 D11 -0.00014 0.00054 -0.00047 0.05056 -0.00064 D12 0.00101 0.00006 0.00054 0.00184 -0.00149 D13 -0.00086 0.00034 0.00022 0.00772 -0.00177 B11 B12 B13 B14 B15 B11 0.31649 B12 0.00464 0.38852 B13 0.01710 0.00742 0.73099 B14 -0.00046 0.00126 0.00610 0.39515 B15 -0.00002 -0.00014 0.00541 0.00327 0.40253 A1 0.00012 0.00022 -0.00019 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00098 -0.00007 -0.00004 A3 -0.00262 -0.00044 -0.00164 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00073 -0.00020 -0.00009 A5 -0.00872 -0.00124 0.00576 -0.00058 0.00036 A6 0.00020 -0.00002 -0.00072 -0.00015 0.00003 A7 0.05269 0.00317 0.00634 0.00317 -0.00118 A8 -0.03356 -0.00419 -0.00759 -0.00141 -0.01036 A9 -0.02707 -0.00227 0.00316 0.00033 -0.00146 A10 0.00867 -0.00041 -0.01197 0.00056 -0.00895 A11 0.03548 -0.00407 -0.04246 0.00174 -0.00512 A12 0.06174 -0.02507 0.00472 0.00817 -0.01500 A13 0.00534 -0.00223 0.04020 0.00088 -0.02164 A14 -0.00129 0.00539 0.04167 -0.02269 -0.00014 D1 -0.00188 -0.00056 -0.00077 -0.00018 -0.00043 D2 0.00176 0.00061 0.00100 0.00010 0.00010 D3 0.00103 0.00039 -0.00086 0.00038 0.00029 D4 0.00477 -0.00072 0.00105 -0.00032 0.00040 D5 -0.00044 -0.00008 0.00048 -0.00012 0.00048 D6 0.04808 -0.00200 0.00986 0.00192 0.00040 D7 -0.05503 0.00249 -0.00914 -0.00104 -0.00432 D8 0.03471 0.00386 -0.00158 -0.00083 0.00182 D9 -0.00165 -0.00533 0.01731 0.00289 -0.00596 D10 0.00620 -0.00317 -0.00292 0.00058 -0.00138 D11 0.01955 0.00213 0.01118 0.00078 -0.01240 D12 0.00124 -0.00022 0.00020 0.00041 -0.00055 D13 0.00695 -0.00038 0.00100 0.00007 -0.00605 A1 A2 A3 A4 A5 A1 0.26983 A2 0.00074 0.27410 A3 0.00581 0.03309 0.28000 A4 0.11812 0.00120 -0.00091 0.27659 A5 -0.17356 0.19715 -0.07498 0.14745 2.49925 A6 -0.00345 -0.02005 0.00653 0.01814 -0.27387 A7 -0.00066 -0.00026 -0.00775 -0.00018 -0.01223 A8 0.00069 0.02802 0.07620 0.01283 0.02800 A9 0.00018 -0.00789 0.00634 -0.00045 -0.01145 A10 0.00004 0.00736 -0.02332 0.01528 -0.06487 A11 0.00012 -0.00092 0.00013 0.00030 -0.00298 A12 0.00103 -0.00098 -0.00252 0.00002 -0.00916 A13 0.00042 -0.00004 -0.00063 -0.00007 -0.00152 A14 -0.00018 -0.00002 -0.00010 -0.00050 0.00060 D1 0.00397 -0.07874 -0.00374 0.00605 -0.01671 D2 0.00134 0.07730 0.00126 0.00080 0.00404 D3 -0.00460 -0.00215 -0.00277 -0.00580 -0.00113 D4 0.00054 0.09281 -0.02661 -0.00093 0.11321 D5 -0.00497 -0.00074 0.00074 0.00088 0.00874 D6 -0.00011 -0.00215 0.00199 -0.00014 0.00371 D7 -0.00212 -0.02194 0.09400 0.01498 -0.07564 D8 -0.00004 0.00272 -0.00008 -0.00017 -0.00047 D9 -0.00273 0.00428 -0.00476 0.00153 0.00378 D10 -0.00043 0.00007 -0.00092 -0.00030 -0.00029 D11 -0.00067 0.00009 -0.00069 0.00312 -0.01564 D12 -0.00003 0.00024 -0.00185 0.00074 0.00109 D13 -0.00010 -0.00052 -0.00164 -0.00025 0.00329 A6 A7 A8 A9 A10 A6 0.29796 A7 0.00216 3.56912 A8 -0.00215 -3.61061 4.43452 A9 -0.00132 -0.07381 0.05394 0.27116 A10 -0.00012 -0.09860 0.48840 0.04839 0.77110 A11 0.00018 -0.00908 0.00748 -0.01303 -0.00933 A12 -0.00129 0.04682 0.03860 0.00797 0.05711 A13 -0.00001 0.00641 -0.00675 0.00031 -0.00021 A14 -0.00026 -0.00350 0.01627 0.00013 0.01019 D1 0.00013 -0.00820 0.06528 0.00391 -0.01496 D2 0.00043 0.00672 -0.05635 -0.00414 0.01512 D3 0.00089 -0.00313 0.04379 0.00072 0.03935 D4 -0.01000 0.00019 -0.00852 -0.03318 -0.01580 D5 -0.00613 0.00036 -0.00940 0.00073 -0.00314 D6 -0.00182 -0.02248 0.02714 0.08986 -0.10688 D7 -0.00068 0.02184 0.15787 -0.06143 0.24594 D8 0.00057 -0.13797 0.14588 -0.01219 -0.06903 D9 0.00046 0.15574 -0.24434 0.07398 -0.08875 D10 0.00003 -0.00382 0.00672 -0.00485 0.00709 D11 -0.00023 -0.00890 0.17575 -0.00091 0.16867 D12 0.00029 -0.00539 0.00450 0.00246 0.01791 D13 0.00009 -0.00400 0.03660 0.00307 0.03840 A11 A12 A13 A14 D1 A11 0.29692 A12 0.15329 0.40411 A13 0.00325 0.02530 0.27216 A14 -0.01824 -0.01337 0.11926 0.27677 D1 -0.00148 -0.00062 -0.00027 0.00042 0.15521 D2 0.00131 0.00037 0.00034 -0.00002 -0.12708 D3 -0.00002 -0.00106 -0.00015 -0.00022 -0.00997 D4 0.00026 0.00174 0.00031 0.00031 -0.07642 D5 0.00010 -0.00085 0.00040 0.00028 0.01726 D6 -0.00667 0.03475 0.00641 0.00042 -0.00040 D7 0.00569 -0.02288 -0.00784 0.00090 0.07864 D8 0.01619 -0.00065 0.00037 0.00134 0.00147 D9 -0.02342 0.02810 0.00155 -0.00051 0.00071 D10 0.01317 0.01394 0.00022 0.00031 -0.00019 D11 -0.00766 0.05273 -0.00224 0.01204 0.00185 D12 0.00341 0.00069 -0.00350 -0.00038 -0.00081 D13 0.00459 0.01467 0.00040 0.00375 -0.00112 D2 D3 D4 D5 D6 D2 0.12664 D3 0.00001 0.13841 D4 0.05720 -0.13161 0.40727 D5 -0.00015 0.04894 -0.06927 0.09565 D6 0.00029 -0.00025 0.00071 0.00077 0.49901 D7 -0.07793 0.04324 -0.27093 -0.00267 -0.50268 D8 -0.00140 -0.00043 -0.00113 0.00001 0.15660 D9 -0.00065 0.01327 -0.01616 -0.00103 0.18060 D10 0.00024 -0.00071 0.00149 -0.00063 -0.00131 D11 -0.00139 0.01596 -0.01644 -0.00193 0.00259 D12 0.00119 -0.00029 0.00148 -0.00017 -0.00620 D13 0.00100 -0.00047 0.00112 0.00060 -0.00221 D7 D8 D9 D10 D11 D7 0.88085 D8 -0.15435 0.24088 D9 -0.16098 -0.12504 0.28575 D10 0.00293 0.00190 -0.00152 0.10280 D11 0.07461 0.00504 0.01398 -0.09712 0.22206 D12 0.00502 -0.00203 -0.00163 -0.03222 0.03252 D13 0.01393 -0.00098 0.01053 -0.04261 0.07848 D12 D13 D12 0.08955 D13 -0.01481 0.09934 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 86.80767 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68889 0.00000 -0.00137 -0.00539 -0.00676 4.68214 B2 2.02968 0.00006 0.00027 0.05188 0.05215 2.08183 B3 2.04770 0.00001 0.00008 0.00793 0.00801 2.05571 B4 2.04831 0.00000 -0.00011 -0.00239 -0.00250 2.04581 B5 2.02444 -0.00001 -0.00026 -0.01348 -0.01374 2.01071 B6 2.48870 -0.00002 0.00009 -0.00235 -0.00225 2.48644 B7 2.03320 0.00004 0.00026 0.03762 0.03788 2.07108 B8 4.12554 -0.00001 0.00142 -0.00537 -0.00396 4.12158 B9 2.98094 -0.00002 0.00189 0.00415 0.00604 2.98699 B10 2.04771 0.00001 0.00014 0.01393 0.01407 2.06178 B11 2.84377 -0.00001 -0.00045 -0.00097 -0.00142 2.84235 B12 2.03320 0.00005 0.00027 0.04015 0.04042 2.07361 B13 2.48869 -0.00002 0.00010 -0.00187 -0.00177 2.48693 B14 2.02969 0.00004 0.00027 0.03706 0.03732 2.06701 B15 2.02444 -0.00001 -0.00026 -0.01296 -0.01321 2.01123 A1 2.65645 0.00001 0.00003 -0.00147 -0.00145 2.65501 A2 1.56031 0.00000 0.00116 -0.00082 0.00034 1.56065 A3 2.35823 0.00000 0.00229 0.00134 0.00362 2.36186 A4 1.59810 0.00000 0.00001 0.00202 0.00203 1.60013 A5 0.53373 -0.00002 0.00040 0.00111 0.00151 0.53523 A6 2.09237 0.00000 0.00004 0.00147 0.00151 2.09388 A7 2.39984 0.00000 -0.00137 -0.00286 -0.00423 2.39561 A8 1.91068 0.00002 -0.00112 -0.00064 -0.00176 1.90891 A9 1.89429 -0.00001 -0.00034 -0.00023 -0.00057 1.89371 A10 1.91067 0.00001 -0.00112 -0.00100 -0.00213 1.90854 A11 2.03619 -0.00001 0.00025 -0.00065 -0.00040 2.03579 A12 2.14636 0.00002 -0.00082 -0.00116 -0.00199 2.14438 A13 2.13034 0.00001 0.00015 -0.00080 -0.00065 2.12968 A14 2.12808 -0.00001 0.00009 0.00206 0.00215 2.13023 D1 2.75953 -0.00001 0.00434 0.00830 0.01265 2.77218 D2 0.74552 -0.00001 0.00160 0.00745 0.00904 0.75456 D3 -0.50298 0.00000 0.00098 0.00608 0.00706 -0.49592 D4 2.52674 0.00000 -0.00356 0.00208 -0.00148 2.52526 D5 2.99962 0.00000 -0.00458 -0.00309 -0.00767 2.99194 D6 1.41275 -0.00002 -0.00669 0.00477 -0.00192 1.41083 D7 1.42335 -0.00002 -0.00494 0.00152 -0.00342 1.41994 D8 1.10836 0.00001 0.00247 -0.00459 -0.00213 1.10623 D9 -1.00329 0.00006 0.00278 -0.00356 -0.00078 -1.00407 D10 -1.58050 -0.00001 -0.00048 0.00411 0.00363 -1.57687 D11 1.42337 -0.00002 -0.00494 0.00112 -0.00382 1.41955 D12 -3.01438 -0.00001 0.00428 0.00328 0.00755 -3.00683 D13 0.13186 0.00000 0.00537 0.00486 0.01023 0.14209 Item Value Threshold Pt 42 Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.052150 0.001800 NO RMS Displacement 0.014262 0.001200 NO Predicted change in energy=-1.570045D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.477679( 1) 3 3 H 2 1.101659( 2) 1 152.121( 16) 4 4 H 1 1.087833( 3) 2 89.419( 17) 3 158.834( 30) 0 5 5 H 1 1.082594( 4) 2 135.325( 18) 3 43.233( 31) 0 6 6 H 2 1.064021( 5) 1 91.681( 19) 4 -28.414( 32) 0 7 7 C 2 1.315768( 6) 1 30.667( 20) 4 144.686( 33) 0 8 8 H 7 1.095967( 7) 2 119.971( 21) 1 171.426( 34) 0 9 9 H 1 2.181047( 8) 7 137.259( 22) 2 80.835( 35) 0 10 10 C 1 1.580645( 9) 7 109.373( 23) 2 81.356( 36) 0 11 11 H 10 1.091048( 10) 1 108.502( 24) 7 63.382( 37) 0 12 12 C 10 1.504108( 11) 1 109.351( 25) 7 -57.529( 38) 0 13 13 H 12 1.097309( 12) 10 116.642( 26) 1 -90.348( 39) 0 14 14 C 12 1.316024( 13) 10 122.864( 27) 1 81.334( 40) 0 15 15 H 14 1.093817( 14) 12 122.022( 28) 10 -172.278( 41) 0 16 16 H 14 1.064297( 15) 12 122.053( 29) 10 8.141( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.477679 3 1 0 0.515147 0.000000 3.451474 4 1 0 -1.014394 -0.392764 0.011038 5 1 0 0.554561 -0.521372 -0.769833 6 1 0 -1.055064 0.134186 2.508891 7 6 0 0.650741 -0.164030 1.345921 8 1 0 1.739136 -0.292399 1.353820 9 1 0 -0.540504 1.643312 -1.328287 10 6 0 -0.061009 1.535705 -0.369226 11 1 0 0.959508 1.911624 -0.456493 12 6 0 -0.812285 2.276569 0.702709 13 1 0 -1.896628 2.374160 0.565725 14 6 0 -0.256152 2.652625 1.834618 15 1 0 -0.841046 3.079200 2.654598 16 1 0 0.790773 2.566371 2.005598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.477679 0.000000 3 H 3.489706 1.101659 0.000000 4 H 1.087833 2.695844 3.785546 0.000000 5 H 1.082594 3.335522 4.253565 1.757248 0.000000 6 H 2.725014 1.064021 1.836309 2.553154 3.710887 7 C 1.503952 1.315768 2.116281 2.146370 2.147874 8 H 2.223267 2.091208 2.446181 3.065136 2.442447 9 H 2.181047 4.180670 5.163428 2.482734 2.489356 10 C 1.580645 3.235271 4.157895 2.184613 2.184257 11 H 2.187087 3.631024 4.373097 3.070029 2.486290 12 C 2.517215 2.998848 3.807959 2.764885 3.444579 13 H 3.090935 3.590181 4.447566 2.956667 4.021958 14 C 3.235407 2.741453 3.200867 3.629706 4.185055 15 H 4.151593 3.196894 3.457708 4.367263 5.161257 16 H 3.351717 2.726618 2.958511 3.999172 4.158483 6 7 8 9 10 6 H 0.000000 7 C 2.085953 0.000000 8 H 3.053476 1.095967 0.000000 9 H 4.155258 3.440485 4.017142 0.000000 10 C 3.352008 2.517422 3.090529 1.077633 0.000000 11 H 4.001412 2.766292 2.956818 1.755578 1.091048 12 C 2.812657 2.917308 3.678762 2.144720 1.504108 13 H 3.082468 3.679701 4.577162 2.441412 2.224104 14 C 2.726801 2.999137 3.589639 3.332197 2.478411 15 H 2.956374 3.802184 4.440388 4.244464 3.483439 16 H 3.094503 2.812449 3.081684 3.706633 2.725362 11 12 13 14 15 11 H 0.000000 12 C 2.148531 0.000000 13 H 3.068613 1.097309 0.000000 14 C 2.697425 1.316024 2.092557 0.000000 15 H 3.779434 2.110667 2.444325 1.093817 0.000000 16 H 2.553245 2.085978 3.054882 1.064297 1.829489 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.1207 C2-C1-H4= 89.4186 C2-C1-H5=135.3245 H4-C1-H5=108.1198 C1-C2-H6= 91.6809 H3-C2-H6=115.9601 C1-C2-C7= 30.6666 H3-C2-C7=121.9413 H6-C2-C7=122.0975 C2-C7-H8=119.9707 C2-C1-H9=127.5182 H4-C1-H9= 92.7011 H5-C1-H9= 93.2524 C2-C1-C10=103.5086 H4-C1-C10=108.4916 H5-C1-C10=108.7577 H9-C1-C10= 27.8891 C1-C10-H11=108.5018 C1-C10-C12=109.3514 H11-C10-C12=110.7619 C10-C12-H13=116.6424 C10-C12-C14=122.8637 H13-C12-C14=119.9702 C12-C14-H15=122.0219 C12-C14-H16=122.0532 H15-C14-H16=115.9237 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760036 1.217839 -0.214652 2 6 0 1.338141 -1.189971 -0.299136 3 1 0 1.724053 -2.115383 0.157305 4 1 0 0.812357 1.257142 -1.300515 5 1 0 1.232124 2.109592 0.177675 6 1 0 0.896630 -1.294324 -1.261590 7 6 0 1.425833 -0.025597 0.307320 8 1 0 1.881373 0.040751 1.301918 9 1 0 -1.232040 2.105009 -0.175557 10 6 0 -0.761302 1.217463 0.214265 11 1 0 -0.813987 1.256400 1.303344 12 6 0 -1.425942 -0.026846 -0.307549 13 1 0 -1.881967 0.039565 -1.303400 14 6 0 -1.337352 -1.191598 0.298607 15 1 0 -1.719651 -2.111296 -0.153541 16 1 0 -0.895379 -1.295200 1.261235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6026087 3.5988606 2.3084355 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5068792533 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.675072092 A.U. after 13 cycles Convg = 0.4355D-08 -V/T = 2.0019 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.76D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003516164 0.001484816 0.001139898 2 6 0.016902730 -0.013641984 0.019993493 3 1 -0.008553638 -0.001980680 -0.016551280 4 1 0.002613422 0.001299969 0.000178854 5 1 0.000045885 -0.000473610 -0.000553097 6 1 -0.005054218 0.000101565 0.000815331 7 6 0.014927645 -0.004437103 -0.000720362 8 1 -0.013834698 0.001265482 -0.000243550 9 1 -0.001603076 0.000495095 -0.003814713 10 6 0.006916659 -0.000245872 0.004888689 11 1 -0.004618245 -0.001915397 0.000788105 12 6 -0.015303387 0.003441448 -0.003765707 13 1 0.014589440 -0.001013830 0.001585196 14 6 -0.015385169 0.018889197 0.006507855 15 1 0.007022369 -0.003595995 -0.011229950 16 1 0.004850445 0.000326900 0.000981238 ------------------------------------------------------------------- Cartesian Forces: Max 0.019993493 RMS 0.008100999 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009935( 1) 3 H 2 -0.018630( 2) 1 -0.000372( 16) 4 H 1 -0.002905( 3) 2 -0.000428( 17) 3 -0.002379( 30) 0 5 H 1 0.000645( 4) 2 0.000275( 18) 3 0.000451( 31) 0 6 H 2 0.005048( 5) 1 0.001342( 19) 4 0.001079( 32) 0 7 C 2 -0.010742( 6) 1 -0.017659( 20) 4 0.001852( 33) 0 8 H 7 -0.013889( 7) 2 0.000354( 21) 1 0.000631( 34) 0 9 H 1 0.003094( 8) 7 0.011475( 22) 2 0.000599( 35) 0 10 C 1 0.015566( 9) 7 0.065385( 23) 2 0.028064( 36) 0 11 H 10 -0.005043( 10) 1 -0.000580( 24) 7 -0.000650( 37) 0 12 C 10 0.006781( 11) 1 0.076762( 25) 7 -0.018676( 38) 0 13 H 12 -0.014705( 12) 10 -0.000146( 26) 1 -0.000712( 39) 0 14 C 12 -0.000238( 13) 10 0.022998( 27) 1 0.030485( 40) 0 15 H 14 -0.013576( 14) 12 -0.001268( 28) 10 -0.003359( 41) 0 16 H 14 0.004902( 15) 12 0.000914( 29) 10 0.001017( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.076762079 RMS 0.018753827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 30 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28594 B2 0.00099 0.33503 B3 0.00154 -0.00009 0.36255 B4 0.00691 0.00029 0.00405 0.37441 B5 -0.00183 0.00333 0.00067 -0.00016 0.42025 B6 -0.18156 0.00427 0.00426 -0.00722 0.00845 B7 0.00018 0.00130 -0.00028 0.00119 -0.00013 B8 0.00084 0.00011 0.00043 0.00058 0.00009 B9 0.02866 0.00049 0.00573 0.00496 -0.00303 B10 -0.00001 0.00004 -0.00091 0.00082 -0.00004 B11 -0.00543 0.00006 0.00016 -0.00064 0.00066 B12 -0.00007 -0.00005 0.00042 0.00008 0.00005 B13 0.00333 -0.00019 0.00035 -0.00009 0.00157 B14 0.00010 0.00014 0.00004 0.00003 0.00019 B15 0.00068 0.00019 -0.00003 -0.00002 -0.00008 A1 0.00879 0.00044 0.00096 0.00108 -0.02010 A2 0.00949 -0.00096 -0.00366 -0.01605 0.00217 A3 0.07986 0.00222 -0.00692 0.00077 -0.00018 A4 0.00011 -0.02340 0.00137 -0.00060 0.00042 A5 0.42626 -0.03565 0.02898 -0.00796 0.03594 A6 -0.00605 -0.00178 -0.00399 0.00124 0.00523 A7 -0.00683 -0.00029 0.00297 0.00280 -0.00050 A8 0.07104 0.00154 -0.01154 -0.01214 -0.00738 A9 -0.00203 0.00014 0.00395 -0.00063 -0.00024 A10 0.02784 0.00185 -0.00321 0.00566 -0.01145 A11 0.00022 0.00014 0.00110 -0.00013 0.00005 A12 -0.00080 0.00053 -0.00003 0.00035 0.00079 A13 0.00016 -0.00006 0.00006 0.00002 -0.00011 A14 0.00027 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00352 0.00038 0.01378 0.00387 -0.00210 D2 0.00438 -0.00010 -0.01455 -0.00406 0.00040 D3 0.00968 0.00167 -0.00219 -0.00054 -0.00723 D4 -0.00495 -0.00216 -0.00756 0.01096 0.01028 D5 -0.00299 -0.00041 -0.00013 0.00058 0.00075 D6 -0.00015 -0.00006 -0.00059 -0.00003 -0.00015 D7 0.04488 0.00184 0.01325 -0.01416 -0.01446 D8 -0.00146 -0.00004 0.00063 0.00014 -0.00009 D9 -0.00088 0.00073 -0.00161 0.00062 -0.00439 D10 0.00045 0.00014 -0.00056 0.00024 -0.00047 D11 0.00069 0.00076 -0.00099 -0.00034 -0.00295 D12 -0.00043 -0.00015 0.00001 0.00037 -0.00056 D13 0.00063 0.00032 0.00011 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85954 B7 0.01290 0.34454 B8 -0.00009 0.00037 0.23098 B9 -0.02965 0.00031 -0.11126 0.33736 B10 0.00056 0.00042 -0.00049 0.00922 0.35566 B11 0.00742 -0.00020 -0.00569 0.04002 0.00508 B12 -0.00015 -0.00006 0.00088 0.00036 -0.00028 B13 -0.00227 -0.00004 -0.00040 -0.00535 0.00140 B14 -0.00031 -0.00005 -0.00035 0.00129 -0.00009 B15 0.00103 0.00005 0.00007 -0.00310 0.00067 A1 0.02848 -0.00217 0.00008 -0.00042 0.00006 A2 0.02774 0.00461 0.00045 -0.00992 -0.00032 A3 -0.09267 -0.00103 0.00200 -0.03031 0.00003 A4 0.04077 0.00541 0.00012 0.00458 -0.00022 A5 -0.14340 0.05145 0.00011 0.01913 0.00160 A6 0.01326 0.00430 -0.00037 0.00023 -0.00100 A7 0.00138 -0.00114 0.66338 -0.21612 0.02574 A8 -0.06801 0.00251 -0.64561 0.34044 -0.03094 A9 0.00027 0.00095 0.00381 0.03042 -0.00311 A10 -0.03011 -0.00013 0.00701 0.17032 -0.00889 A11 0.00008 0.00000 0.00049 -0.00121 0.00395 A12 0.00132 0.00062 -0.00265 0.04002 -0.00476 A13 -0.00036 0.00024 -0.00003 0.00096 0.00071 A14 -0.00081 0.00029 0.00004 0.00355 0.00153 D1 0.00336 0.00036 0.00230 -0.02170 0.00045 D2 -0.00107 -0.00064 -0.00168 0.02259 -0.00044 D3 -0.01091 -0.00089 0.00099 0.00851 0.00014 D4 0.02232 0.00179 0.00005 -0.03248 -0.00461 D5 0.00156 0.00269 -0.00042 -0.00023 0.00067 D6 -0.00007 0.00044 -0.01749 0.01246 -0.02719 D7 -0.04633 -0.00077 0.01709 0.04361 0.02974 D8 0.00075 0.00003 0.00786 -0.02225 -0.00446 D9 0.01115 0.00011 -0.01302 -0.00543 -0.01464 D10 -0.00077 0.00008 -0.00013 0.00036 0.00065 D11 0.00014 0.00053 -0.00044 0.05187 -0.00066 D12 0.00108 0.00007 0.00054 0.00186 -0.00149 D13 -0.00096 0.00035 0.00023 0.00788 -0.00177 B11 B12 B13 B14 B15 B11 0.31719 B12 0.00484 0.34174 B13 0.01737 0.00778 0.73415 B14 -0.00048 0.00130 0.00653 0.35125 B15 -0.00003 -0.00013 0.00507 0.00333 0.41953 A1 0.00011 0.00022 -0.00023 -0.00003 -0.00001 A2 -0.00015 -0.00020 -0.00100 -0.00007 -0.00004 A3 -0.00260 -0.00043 -0.00161 -0.00021 -0.00030 A4 0.00043 0.00032 -0.00078 -0.00022 -0.00008 A5 -0.00897 -0.00129 0.00588 -0.00055 0.00040 A6 0.00018 -0.00002 -0.00071 -0.00016 0.00002 A7 0.05264 0.00324 0.00624 0.00324 -0.00122 A8 -0.03349 -0.00427 -0.00732 -0.00159 -0.01034 A9 -0.02681 -0.00235 0.00314 0.00034 -0.00144 A10 0.00921 -0.00057 -0.01192 0.00041 -0.00895 A11 0.03455 -0.00381 -0.04195 0.00172 -0.00505 A12 0.06256 -0.02539 0.00577 0.00820 -0.01496 A13 0.00537 -0.00221 0.03981 0.00050 -0.02075 A14 -0.00128 0.00547 0.04179 -0.02334 0.00062 D1 -0.00184 -0.00057 -0.00072 -0.00019 -0.00041 D2 0.00172 0.00062 0.00100 0.00011 0.00010 D3 0.00109 0.00039 -0.00093 0.00039 0.00030 D4 0.00472 -0.00074 0.00106 -0.00033 0.00037 D5 -0.00045 -0.00008 0.00049 -0.00012 0.00046 D6 0.04908 -0.00191 0.01003 0.00200 0.00039 D7 -0.05618 0.00241 -0.00906 -0.00118 -0.00425 D8 0.03456 0.00396 -0.00151 -0.00085 0.00178 D9 -0.00120 -0.00539 0.01739 0.00300 -0.00589 D10 0.00615 -0.00330 -0.00312 0.00064 -0.00143 D11 0.01977 0.00230 0.01155 0.00069 -0.01236 D12 0.00113 -0.00025 0.00011 0.00046 -0.00054 D13 0.00700 -0.00042 0.00074 -0.00001 -0.00610 A1 A2 A3 A4 A5 A1 0.26800 A2 0.00078 0.27367 A3 0.00581 0.03357 0.27962 A4 0.11687 0.00123 -0.00090 0.27481 A5 -0.17244 0.19529 -0.07366 0.14653 2.48573 A6 -0.00281 -0.01997 0.00637 0.01787 -0.27113 A7 -0.00062 -0.00026 -0.00778 -0.00019 -0.01189 A8 0.00069 0.02740 0.07595 0.01313 0.02616 A9 0.00019 -0.00779 0.00629 -0.00046 -0.01153 A10 0.00020 0.00744 -0.02324 0.01546 -0.06646 A11 0.00012 -0.00092 0.00018 0.00030 -0.00295 A12 0.00102 -0.00096 -0.00250 0.00001 -0.00970 A13 0.00041 -0.00004 -0.00061 -0.00008 -0.00153 A14 -0.00020 -0.00002 -0.00010 -0.00053 0.00053 D1 0.00413 -0.07841 -0.00396 0.00636 -0.01765 D2 0.00132 0.07700 0.00152 0.00081 0.00429 D3 -0.00460 -0.00206 -0.00272 -0.00626 -0.00114 D4 0.00043 0.09223 -0.02661 -0.00078 0.11385 D5 -0.00524 -0.00075 0.00076 0.00102 0.00961 D6 -0.00010 -0.00214 0.00199 -0.00014 0.00354 D7 -0.00198 -0.02136 0.09349 0.01525 -0.07564 D8 -0.00004 0.00267 -0.00006 -0.00017 -0.00051 D9 -0.00268 0.00426 -0.00472 0.00167 0.00442 D10 -0.00041 0.00006 -0.00092 -0.00027 -0.00030 D11 -0.00060 0.00010 -0.00068 0.00327 -0.01608 D12 -0.00002 0.00024 -0.00183 0.00077 0.00109 D13 -0.00009 -0.00053 -0.00162 -0.00023 0.00338 A6 A7 A8 A9 A10 A6 0.29606 A7 0.00212 3.69035 A8 -0.00202 -3.73199 4.56688 A9 -0.00133 -0.07374 0.05372 0.26988 A10 -0.00018 -0.09812 0.49735 0.04796 0.78208 A11 0.00018 -0.00925 0.00769 -0.01303 -0.00949 A12 -0.00131 0.04682 0.03993 0.00774 0.05858 A13 -0.00001 0.00633 -0.00651 0.00029 -0.00008 A14 -0.00026 -0.00351 0.01619 0.00010 0.01018 D1 0.00028 -0.00827 0.06516 0.00387 -0.01489 D2 0.00035 0.00676 -0.05639 -0.00409 0.01500 D3 0.00089 -0.00314 0.04437 0.00075 0.04035 D4 -0.01029 0.00025 -0.00924 -0.03311 -0.01683 D5 -0.00661 0.00037 -0.00940 0.00070 -0.00322 D6 -0.00182 -0.01810 0.02168 0.09035 -0.10812 D7 -0.00071 0.01743 0.16794 -0.06200 0.25146 D8 0.00057 -0.13778 0.14553 -0.01211 -0.06886 D9 0.00041 0.15473 -0.24531 0.07386 -0.09046 D10 0.00002 -0.00396 0.00698 -0.00497 0.00703 D11 -0.00027 -0.00910 0.17998 -0.00092 0.17313 D12 0.00029 -0.00530 0.00435 0.00244 0.01750 D13 0.00009 -0.00398 0.03744 0.00307 0.03890 A11 A12 A13 A14 D1 A11 0.29482 A12 0.15206 0.40442 A13 0.00271 0.02464 0.27111 A14 -0.01802 -0.01298 0.11864 0.27566 D1 -0.00144 -0.00062 -0.00026 0.00044 0.15392 D2 0.00127 0.00038 0.00034 -0.00002 -0.12583 D3 -0.00001 -0.00104 -0.00015 -0.00020 -0.00972 D4 0.00020 0.00170 0.00029 0.00028 -0.07627 D5 0.00010 -0.00087 0.00038 0.00025 0.01716 D6 -0.00659 0.03536 0.00646 0.00043 -0.00040 D7 0.00568 -0.02329 -0.00779 0.00092 0.07844 D8 0.01613 -0.00030 0.00038 0.00138 0.00147 D9 -0.02320 0.02741 0.00158 -0.00050 0.00073 D10 0.01375 0.01442 0.00017 0.00032 -0.00020 D11 -0.00814 0.05314 -0.00200 0.01199 0.00183 D12 0.00358 0.00040 -0.00385 -0.00050 -0.00081 D13 0.00484 0.01479 0.00081 0.00371 -0.00111 D2 D3 D4 D5 D6 D2 0.12541 D3 0.00004 0.13837 D4 0.05681 -0.13186 0.40723 D5 -0.00016 0.04867 -0.06892 0.09481 D6 0.00030 -0.00024 0.00064 0.00078 0.49152 D7 -0.07770 0.04437 -0.27138 -0.00282 -0.49519 D8 -0.00139 -0.00043 -0.00111 0.00000 0.15764 D9 -0.00063 0.01387 -0.01689 -0.00109 0.18265 D10 0.00025 -0.00069 0.00144 -0.00064 -0.00138 D11 -0.00142 0.01663 -0.01710 -0.00200 0.00254 D12 0.00119 -0.00029 0.00146 -0.00017 -0.00623 D13 0.00100 -0.00042 0.00104 0.00057 -0.00217 D7 D8 D9 D10 D11 D7 0.87641 D8 -0.15539 0.24090 D9 -0.16192 -0.12518 0.28766 D10 0.00313 0.00203 -0.00162 0.10199 D11 0.07730 0.00507 0.01487 -0.09604 0.22450 D12 0.00501 -0.00197 -0.00158 -0.03203 0.03236 D13 0.01451 -0.00089 0.01097 -0.04238 0.07923 D12 D13 D12 0.08938 D13 -0.01456 0.09910 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 105.69701 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68214 0.00238 0.00542 0.00025 0.00567 4.68781 B2 2.08183 -0.00992 -0.05190 0.00232 -0.04958 2.03225 B3 2.05571 -0.00112 -0.00795 0.00033 -0.00763 2.04808 B4 2.04581 0.00017 0.00240 -0.00007 0.00233 2.04814 B5 2.01071 0.00351 0.01351 -0.00052 0.01300 2.02370 B6 2.48644 -0.00176 0.00234 -0.00015 0.00219 2.48863 B7 2.07108 -0.00715 -0.03766 0.00163 -0.03603 2.03505 B8 4.12158 0.00172 0.00536 -0.00075 0.00461 4.12619 B9 2.98699 0.00289 -0.00422 -0.00052 -0.00474 2.98224 B10 2.06178 -0.00234 -0.01396 0.00058 -0.01339 2.04840 B11 2.84235 0.00099 0.00097 0.00009 0.00106 2.84341 B12 2.07361 -0.00756 -0.04018 0.00175 -0.03844 2.03518 B13 2.48693 0.00014 0.00186 -0.00013 0.00172 2.48865 B14 2.06701 -0.00751 -0.03709 0.00161 -0.03548 2.03153 B15 2.01123 0.00332 0.01299 -0.00049 0.01250 2.02373 A1 2.65501 -0.00024 0.00148 -0.00008 0.00140 2.65641 A2 1.56065 -0.00082 0.00083 -0.00041 0.00041 1.56106 A3 2.36186 -0.00029 -0.00135 -0.00072 -0.00207 2.35979 A4 1.60013 0.00003 -0.00201 0.00011 -0.00191 1.59823 A5 0.53523 -0.00321 -0.00113 -0.00010 -0.00123 0.53400 A6 2.09388 0.00007 -0.00149 0.00004 -0.00144 2.09244 A7 2.39561 0.00206 0.00288 0.00035 0.00324 2.39885 A8 1.90891 0.00948 0.00067 0.00037 0.00103 1.90995 A9 1.89371 -0.00035 0.00022 0.00009 0.00031 1.89403 A10 1.90854 0.01002 0.00103 0.00035 0.00138 1.90992 A11 2.03579 -0.00001 0.00063 -0.00013 0.00050 2.03629 A12 2.14438 0.00281 0.00120 0.00027 0.00148 2.14585 A13 2.12968 -0.00012 0.00080 -0.00009 0.00071 2.13040 A14 2.13023 -0.00007 -0.00207 0.00006 -0.00201 2.12822 D1 2.77218 -0.00070 -0.00848 -0.00129 -0.00977 2.76241 D2 0.75456 0.00141 -0.00760 -0.00040 -0.00800 0.74656 D3 -0.49592 0.00160 -0.00618 -0.00018 -0.00637 -0.50229 D4 2.52526 0.00165 -0.00212 0.00122 -0.00089 2.52436 D5 2.99194 -0.00033 0.00315 0.00146 0.00461 2.99655 D6 1.41083 0.00445 -0.00487 0.00229 -0.00258 1.40825 D7 1.41994 0.00473 -0.00156 0.00165 0.00009 1.42003 D8 1.10623 -0.00246 0.00470 -0.00089 0.00381 1.11004 D9 -1.00407 -0.00937 0.00367 -0.00093 0.00275 -1.00133 D10 -1.57687 0.00173 -0.00421 0.00022 -0.00400 -1.58087 D11 1.41955 0.00702 -0.00116 0.00163 0.00047 1.42002 D12 -3.00683 -0.00055 -0.00334 -0.00135 -0.00469 -3.01151 D13 0.14209 0.00025 -0.00494 -0.00165 -0.00659 0.13550 Item Value Threshold Pt 42 Converged? Maximum Force 0.010018 0.000450 NO RMS Force 0.004153 0.000300 NO Maximum Displacement 0.049581 0.001800 NO RMS Displacement 0.013374 0.001200 NO Predicted change in energy=-1.249196D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.480681( 1) 3 3 H 2 1.075422( 2) 1 152.201( 16) 4 4 H 1 1.083798( 3) 2 89.442( 17) 3 158.274( 30) 0 5 5 H 1 1.083827( 4) 2 135.206( 18) 3 42.775( 31) 0 6 6 H 2 1.070898( 5) 1 91.572( 19) 4 -28.779( 32) 0 7 7 C 2 1.316925( 6) 1 30.596( 20) 4 144.635( 33) 0 8 8 H 7 1.076903( 7) 2 119.888( 21) 1 171.690( 34) 0 9 9 H 1 2.183486( 8) 7 137.444( 22) 2 80.687( 35) 0 10 10 C 1 1.578135( 9) 7 109.432( 23) 2 81.362( 36) 0 11 11 H 10 1.083964( 10) 1 108.520( 24) 7 63.601( 37) 0 12 12 C 10 1.504669( 11) 1 109.430( 25) 7 -57.372( 38) 0 13 13 H 12 1.076969( 12) 10 116.671( 26) 1 -90.577( 39) 0 14 14 C 12 1.316937( 13) 10 122.948( 27) 1 81.361( 40) 0 15 15 H 14 1.075039( 14) 12 122.063( 28) 10 -172.547( 41) 0 16 16 H 14 1.070911( 15) 12 121.938( 29) 10 7.764( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.480681 3 1 0 0.501549 0.000000 3.431986 4 1 0 -1.006765 -0.401160 0.010548 5 1 0 0.560520 -0.518591 -0.769130 6 1 0 -1.062394 0.131450 2.510053 7 6 0 0.651390 -0.158060 1.347103 8 1 0 1.721465 -0.278850 1.355423 9 1 0 -0.560593 1.635564 -1.333520 10 6 0 -0.074819 1.532209 -0.370471 11 1 0 0.935530 1.914336 -0.460760 12 6 0 -0.830386 2.270016 0.701344 13 1 0 -1.895104 2.360605 0.567067 14 6 0 -0.276484 2.654746 1.832493 15 1 0 -0.853284 3.075349 2.636300 16 1 0 0.777261 2.571510 2.004371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480681 0.000000 3 H 3.468441 1.075422 0.000000 4 H 1.083798 2.697418 3.760609 0.000000 5 H 1.083827 3.338322 4.233413 1.754444 0.000000 6 H 2.728796 1.070898 1.820208 2.556226 3.716106 7 C 1.504652 1.316925 2.096229 2.143585 2.148646 8 H 2.208703 2.075429 2.424473 3.044156 2.432898 9 H 2.183486 4.187776 5.149103 2.480692 2.493154 10 C 1.578135 3.237643 4.139873 2.179820 2.183658 11 H 2.179954 3.632076 4.359644 3.058785 2.480899 12 C 2.516823 3.001426 3.792550 2.764686 3.445758 13 H 3.079845 3.581312 4.418616 2.954015 4.013139 14 C 3.237615 2.746683 3.195527 3.631991 4.187970 15 H 4.139558 3.195322 3.453471 4.359386 5.149000 16 H 3.351761 2.728309 2.954110 3.999356 4.157885 6 7 8 9 10 6 H 0.000000 7 C 2.091250 0.000000 8 H 3.041609 1.076903 0.000000 9 H 4.157790 3.445538 4.012877 0.000000 10 C 3.351843 2.516833 3.079818 1.083569 0.000000 11 H 3.999515 2.764766 2.954027 1.754369 1.083964 12 C 2.810467 2.916885 3.665580 2.148485 1.504669 13 H 3.072090 3.665619 4.546185 2.432866 2.208769 14 C 2.728326 3.001405 3.581254 3.338127 2.480688 15 H 2.954015 3.792230 4.418216 4.232980 3.468136 16 H 3.097409 2.810409 3.072004 3.715826 2.728748 11 12 13 14 15 11 H 0.000000 12 C 2.143701 0.000000 13 H 3.044352 1.076969 0.000000 14 C 2.697443 1.316937 2.075513 0.000000 15 H 3.760265 2.095982 2.424453 1.075039 0.000000 16 H 2.556130 2.091245 3.041687 1.070911 1.819853 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2008 C2-C1-H4= 89.4424 C2-C1-H5=135.2059 H4-C1-H5=108.0719 C1-C2-H6= 91.5717 H3-C2-H6=116.0024 C1-C2-C7= 30.5961 H3-C2-C7=122.0561 H6-C2-C7=121.9408 C2-C7-H8=119.8879 C2-C1-H9=127.6423 H4-C1-H9= 92.5625 H5-C1-H9= 93.313 C2-C1-C10=103.577 H4-C1-C10=108.5188 H5-C1-C10=108.8133 H9-C1-C10= 28.0175 C1-C10-H11=108.5198 C1-C10-C12=109.4304 H11-C10-C12=110.764 C10-C12-H13=116.6711 C10-C12-C14=122.9482 H13-C12-C14=119.8897 C12-C14-H15=122.0628 C12-C14-H16=121.9382 H15-C14-H16=115.9983 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760075 1.217653 -0.211636 2 6 0 1.340888 -1.192560 -0.297134 3 1 0 1.720775 -2.095849 0.145908 4 1 0 0.816286 1.258709 -1.293196 5 1 0 1.232900 2.109188 0.183690 6 1 0 0.893901 -1.296180 -1.264754 7 6 0 1.425049 -0.027103 0.310253 8 1 0 1.873457 0.037735 1.287211 9 1 0 -1.233056 2.108862 -0.183569 10 6 0 -0.760241 1.217576 0.211625 11 1 0 -0.816484 1.258579 1.293352 12 6 0 -1.425063 -0.027271 -0.310292 13 1 0 -1.873489 0.037529 -1.287317 14 6 0 -1.340742 -1.192720 0.297114 15 1 0 -1.720368 -2.095803 -0.145643 16 1 0 -0.893718 -1.296224 1.264743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6081075 3.6004872 2.3079789 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7710832789 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.676688461 A.U. after 10 cycles Convg = 0.8046D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.07D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001202738 0.001207010 0.001168692 2 6 0.003798598 -0.012836439 0.003406427 3 1 -0.000094894 -0.001916961 -0.000771170 4 1 0.000018309 0.000253520 0.000231230 5 1 -0.000249933 -0.000024722 -0.000003019 6 1 0.000016912 -0.000762855 0.000437080 7 6 0.001757607 -0.003018614 0.000071930 8 1 -0.000682322 -0.000348306 -0.000214707 9 1 0.000169369 0.000041501 -0.000152118 10 6 0.001257378 -0.000494851 0.001830931 11 1 -0.000148584 -0.000164854 0.000331139 12 6 -0.001723162 0.002691431 -0.001443217 13 1 0.000750449 0.000225285 -0.000285287 14 6 -0.003657470 0.012804868 -0.003299649 15 1 0.000032183 0.001468959 -0.001339261 16 1 -0.000041698 0.000875029 0.000030998 ------------------------------------------------------------------- Cartesian Forces: Max 0.012836439 RMS 0.002973778 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009567( 1) 3 H 2 -0.000726( 2) 1 -0.000560( 16) 4 H 1 -0.000109( 3) 2 -0.000476( 17) 3 -0.002088( 30) 0 5 H 1 -0.000115( 4) 2 0.000247( 18) 3 0.000271( 31) 0 6 H 2 -0.000098( 5) 1 0.000890( 19) 4 0.001527( 32) 0 7 C 2 -0.011445( 6) 1 -0.016835( 20) 4 0.001029( 33) 0 8 H 7 -0.000641( 7) 2 0.000489( 21) 1 0.000716( 34) 0 9 H 1 0.000081( 8) 7 0.000048( 22) 2 0.000605( 35) 0 10 C 1 0.018047( 9) 7 0.076967( 23) 2 0.028569( 36) 0 11 H 10 -0.000224( 10) 1 -0.000345( 24) 7 -0.000551( 37) 0 12 C 10 0.006675( 11) 1 0.076924( 25) 7 -0.018704( 38) 0 13 H 12 -0.000687( 12) 10 -0.000367( 26) 1 -0.000793( 39) 0 14 C 12 -0.001075( 13) 10 0.021740( 27) 1 0.030807( 40) 0 15 H 14 -0.000444( 14) 12 -0.001131( 28) 10 -0.003196( 41) 0 16 H 14 -0.000104( 15) 12 0.000763( 29) 10 0.001347( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.076966869 RMS 0.019107104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 31 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28488 B2 0.00100 0.39200 B3 0.00150 -0.00009 0.37133 B4 0.00691 0.00028 0.00406 0.37160 B5 -0.00184 0.00328 0.00067 -0.00015 0.40347 B6 -0.18115 0.00372 0.00426 -0.00720 0.00881 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00082 0.00010 0.00043 0.00059 0.00010 B9 0.02863 0.00051 0.00575 0.00500 -0.00306 B10 0.00001 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00528 0.00007 0.00018 -0.00066 0.00067 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00328 -0.00018 0.00035 -0.00008 0.00158 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00070 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00883 0.00077 0.00094 0.00108 -0.02127 A2 0.00964 -0.00093 -0.00364 -0.01618 0.00222 A3 0.07965 0.00215 -0.00688 0.00072 -0.00016 A4 0.00007 -0.02268 0.00137 -0.00060 -0.00061 A5 0.42603 -0.03505 0.02891 -0.00787 0.03618 A6 -0.00662 -0.00181 -0.00398 0.00118 0.00528 A7 -0.00691 -0.00027 0.00305 0.00281 -0.00052 A8 0.07074 0.00163 -0.01160 -0.01220 -0.00743 A9 -0.00200 0.00014 0.00397 -0.00065 -0.00024 A10 0.02813 0.00196 -0.00313 0.00569 -0.01156 A11 0.00021 0.00014 0.00109 -0.00012 0.00004 A12 -0.00071 0.00057 -0.00004 0.00035 0.00081 A13 0.00016 -0.00006 0.00006 0.00003 -0.00011 A14 0.00030 -0.00023 -0.00023 0.00004 -0.00010 D1 -0.00347 0.00038 0.01377 0.00396 -0.00213 D2 0.00436 -0.00010 -0.01454 -0.00415 0.00040 D3 0.00981 0.00162 -0.00219 -0.00054 -0.00725 D4 -0.00509 -0.00211 -0.00758 0.01104 0.01032 D5 -0.00305 -0.00037 -0.00016 0.00057 0.00075 D6 -0.00011 -0.00006 -0.00063 -0.00003 -0.00016 D7 0.04509 0.00186 0.01332 -0.01422 -0.01465 D8 -0.00147 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00064 0.00069 -0.00158 0.00062 -0.00452 D10 0.00045 0.00014 -0.00057 0.00025 -0.00050 D11 0.00081 0.00080 -0.00099 -0.00034 -0.00302 D12 -0.00044 -0.00015 0.00001 0.00038 -0.00059 D13 0.00061 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85541 B7 0.01252 0.38625 B8 -0.00006 0.00037 0.22530 B9 -0.02960 0.00032 -0.10924 0.34022 B10 0.00054 0.00040 -0.00040 0.00912 0.37096 B11 0.00725 -0.00020 -0.00549 0.03978 0.00499 B12 -0.00012 -0.00005 0.00090 0.00035 -0.00028 B13 -0.00220 -0.00003 -0.00040 -0.00525 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00103 0.00006 0.00006 -0.00310 0.00067 A1 0.02895 -0.00217 0.00009 -0.00043 0.00006 A2 0.02755 0.00451 0.00046 -0.01014 -0.00032 A3 -0.09255 -0.00109 0.00197 -0.03031 0.00005 A4 0.04072 0.00535 0.00011 0.00463 -0.00022 A5 -0.14365 0.05039 0.00012 0.01909 0.00166 A6 0.01380 0.00450 -0.00040 0.00019 -0.00100 A7 0.00145 -0.00112 0.63612 -0.19858 0.02532 A8 -0.06775 0.00254 -0.61846 0.32240 -0.03050 A9 0.00027 0.00091 0.00360 0.03103 -0.00300 A10 -0.03038 -0.00014 0.00678 0.17018 -0.00884 A11 0.00010 0.00001 0.00054 -0.00117 0.00392 A12 0.00129 0.00061 -0.00258 0.03993 -0.00479 A13 -0.00035 0.00024 -0.00002 0.00093 0.00070 A14 -0.00082 0.00029 0.00003 0.00364 0.00152 D1 0.00331 0.00039 0.00228 -0.02174 0.00048 D2 -0.00110 -0.00066 -0.00165 0.02263 -0.00047 D3 -0.01064 -0.00083 0.00100 0.00859 0.00013 D4 0.02206 0.00165 0.00008 -0.03290 -0.00463 D5 0.00156 0.00262 -0.00042 -0.00016 0.00067 D6 -0.00009 0.00041 -0.01940 0.01291 -0.02671 D7 -0.04661 -0.00076 0.01897 0.04332 0.02930 D8 0.00078 0.00003 0.00749 -0.02212 -0.00429 D9 0.01080 0.00013 -0.01271 -0.00525 -0.01452 D10 -0.00077 0.00008 -0.00013 0.00031 0.00064 D11 -0.00010 0.00054 -0.00046 0.05184 -0.00064 D12 0.00105 0.00006 0.00054 0.00186 -0.00150 D13 -0.00094 0.00035 0.00022 0.00796 -0.00177 B11 B12 B13 B14 B15 B11 0.31670 B12 0.00465 0.38610 B13 0.01721 0.00744 0.73099 B14 -0.00046 0.00126 0.00611 0.39289 B15 -0.00002 -0.00014 0.00537 0.00328 0.40343 A1 0.00012 0.00022 -0.00021 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00100 -0.00007 -0.00004 A3 -0.00261 -0.00044 -0.00163 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00076 -0.00020 -0.00009 A5 -0.00880 -0.00124 0.00579 -0.00058 0.00038 A6 0.00020 -0.00002 -0.00072 -0.00016 0.00003 A7 0.05285 0.00316 0.00639 0.00319 -0.00118 A8 -0.03330 -0.00419 -0.00744 -0.00142 -0.01048 A9 -0.02705 -0.00227 0.00318 0.00033 -0.00146 A10 0.00895 -0.00043 -0.01194 0.00053 -0.00903 A11 0.03543 -0.00405 -0.04244 0.00174 -0.00511 A12 0.06191 -0.02508 0.00487 0.00816 -0.01504 A13 0.00537 -0.00223 0.04018 0.00085 -0.02160 A14 -0.00127 0.00540 0.04167 -0.02273 -0.00013 D1 -0.00187 -0.00056 -0.00075 -0.00019 -0.00043 D2 0.00175 0.00061 0.00101 0.00010 0.00011 D3 0.00105 0.00039 -0.00094 0.00038 0.00029 D4 0.00477 -0.00073 0.00109 -0.00032 0.00040 D5 -0.00045 -0.00008 0.00049 -0.00012 0.00048 D6 0.04808 -0.00200 0.00991 0.00193 0.00040 D7 -0.05507 0.00250 -0.00909 -0.00106 -0.00436 D8 0.03471 0.00387 -0.00158 -0.00083 0.00182 D9 -0.00156 -0.00533 0.01738 0.00290 -0.00606 D10 0.00622 -0.00322 -0.00299 0.00060 -0.00141 D11 0.01992 0.00219 0.01142 0.00076 -0.01258 D12 0.00119 -0.00023 0.00016 0.00043 -0.00055 D13 0.00705 -0.00039 0.00097 0.00005 -0.00618 A1 A2 A3 A4 A5 A1 0.26963 A2 0.00075 0.27400 A3 0.00582 0.03343 0.27981 A4 0.11806 0.00119 -0.00091 0.27651 A5 -0.17338 0.19663 -0.07501 0.14728 2.49815 A6 -0.00343 -0.02004 0.00653 0.01813 -0.27362 A7 -0.00064 -0.00023 -0.00774 -0.00018 -0.01217 A8 0.00070 0.02783 0.07600 0.01313 0.02675 A9 0.00018 -0.00785 0.00634 -0.00045 -0.01146 A10 0.00010 0.00739 -0.02327 0.01564 -0.06631 A11 0.00012 -0.00092 0.00014 0.00030 -0.00299 A12 0.00104 -0.00098 -0.00251 0.00002 -0.00934 A13 0.00043 -0.00004 -0.00062 -0.00007 -0.00154 A14 -0.00019 -0.00002 -0.00010 -0.00051 0.00059 D1 0.00405 -0.07869 -0.00372 0.00617 -0.01712 D2 0.00133 0.07724 0.00127 0.00080 0.00415 D3 -0.00461 -0.00215 -0.00276 -0.00588 -0.00134 D4 0.00049 0.09270 -0.02681 -0.00098 0.11388 D5 -0.00507 -0.00072 0.00076 0.00091 0.00925 D6 -0.00010 -0.00215 0.00200 -0.00014 0.00373 D7 -0.00209 -0.02162 0.09369 0.01535 -0.07672 D8 -0.00004 0.00271 -0.00007 -0.00017 -0.00047 D9 -0.00276 0.00430 -0.00475 0.00165 0.00362 D10 -0.00043 0.00007 -0.00092 -0.00029 -0.00033 D11 -0.00066 0.00010 -0.00070 0.00324 -0.01606 D12 -0.00003 0.00024 -0.00184 0.00076 0.00112 D13 -0.00010 -0.00053 -0.00163 -0.00024 0.00332 A6 A7 A8 A9 A10 A6 0.29784 A7 0.00216 3.57717 A8 -0.00219 -3.61874 4.45314 A9 -0.00132 -0.07348 0.05370 0.27099 A10 -0.00016 -0.09890 0.49824 0.04825 0.78139 A11 0.00018 -0.00911 0.00752 -0.01302 -0.00932 A12 -0.00131 0.04703 0.04019 0.00795 0.05838 A13 0.00000 0.00644 -0.00671 0.00030 -0.00015 A14 -0.00026 -0.00349 0.01647 0.00013 0.01035 D1 0.00016 -0.00820 0.06528 0.00392 -0.01494 D2 0.00042 0.00672 -0.05642 -0.00415 0.01508 D3 0.00090 -0.00313 0.04487 0.00073 0.04062 D4 -0.01008 0.00017 -0.00956 -0.03320 -0.01705 D5 -0.00634 0.00036 -0.00951 0.00072 -0.00323 D6 -0.00183 -0.02674 0.03202 0.09010 -0.10690 D7 -0.00068 0.02609 0.15786 -0.06169 0.25060 D8 0.00057 -0.13736 0.14552 -0.01215 -0.06894 D9 0.00047 0.15630 -0.24494 0.07393 -0.08905 D10 0.00003 -0.00386 0.00685 -0.00488 0.00720 D11 -0.00024 -0.00897 0.18034 -0.00095 0.17336 D12 0.00030 -0.00536 0.00445 0.00247 0.01777 D13 0.00009 -0.00399 0.03769 0.00309 0.03934 A11 A12 A13 A14 D1 A11 0.29677 A12 0.15316 0.40442 A13 0.00323 0.02534 0.27208 A14 -0.01824 -0.01331 0.11926 0.27671 D1 -0.00148 -0.00061 -0.00026 0.00044 0.15479 D2 0.00131 0.00036 0.00034 -0.00002 -0.12663 D3 -0.00002 -0.00106 -0.00015 -0.00021 -0.00996 D4 0.00026 0.00174 0.00031 0.00030 -0.07636 D5 0.00010 -0.00088 0.00040 0.00027 0.01725 D6 -0.00667 0.03481 0.00642 0.00043 -0.00039 D7 0.00569 -0.02259 -0.00783 0.00095 0.07862 D8 0.01619 -0.00063 0.00037 0.00134 0.00148 D9 -0.02343 0.02843 0.00154 -0.00044 0.00072 D10 0.01337 0.01421 0.00022 0.00032 -0.00020 D11 -0.00787 0.05404 -0.00220 0.01223 0.00186 D12 0.00348 0.00056 -0.00362 -0.00043 -0.00080 D13 0.00469 0.01502 0.00052 0.00387 -0.00112 D2 D3 D4 D5 D6 D2 0.12621 D3 0.00002 0.13887 D4 0.05710 -0.13210 0.40797 D5 -0.00016 0.04888 -0.06921 0.09556 D6 0.00029 -0.00024 0.00068 0.00076 0.49972 D7 -0.07791 0.04449 -0.27218 -0.00274 -0.50340 D8 -0.00140 -0.00043 -0.00111 0.00000 0.15707 D9 -0.00063 0.01374 -0.01665 -0.00104 0.18058 D10 0.00025 -0.00071 0.00149 -0.00064 -0.00132 D11 -0.00140 0.01650 -0.01697 -0.00198 0.00256 D12 0.00119 -0.00029 0.00146 -0.00018 -0.00618 D13 0.00100 -0.00048 0.00112 0.00060 -0.00219 D7 D8 D9 D10 D11 D7 0.88516 D8 -0.15482 0.24092 D9 -0.15989 -0.12506 0.28592 D10 0.00301 0.00193 -0.00156 0.10271 D11 0.07704 0.00508 0.01497 -0.09692 0.22543 D12 0.00501 -0.00203 -0.00155 -0.03219 0.03248 D13 0.01438 -0.00097 0.01093 -0.04255 0.07951 D12 D13 D12 0.08958 D13 -0.01479 0.09965 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 110.98637 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68781 0.00008 -0.00036 0.00141 0.00105 4.68886 B2 2.03225 -0.00112 -0.00090 -0.00159 -0.00249 2.02976 B3 2.04808 -0.00017 -0.00012 -0.00024 -0.00036 2.04772 B4 2.04814 0.00005 0.00001 0.00015 0.00016 2.04830 B5 2.02370 0.00031 0.00017 0.00051 0.00068 2.02439 B6 2.48863 0.00004 0.00008 -0.00001 0.00006 2.48869 B7 2.03505 -0.00081 -0.00062 -0.00115 -0.00177 2.03328 B8 4.12619 0.00016 0.00058 -0.00123 -0.00065 4.12554 B9 2.98224 -0.00007 0.00056 -0.00182 -0.00126 2.98099 B10 2.04840 -0.00029 -0.00022 -0.00043 -0.00064 2.04775 B11 2.84341 0.00001 -0.00013 0.00048 0.00035 2.84376 B12 2.03518 -0.00086 -0.00067 -0.00123 -0.00190 2.03328 B13 2.48865 0.00004 0.00007 -0.00003 0.00004 2.48869 B14 2.03153 -0.00081 -0.00061 -0.00114 -0.00176 2.02977 B15 2.02373 0.00030 0.00016 0.00050 0.00066 2.02439 A1 2.65641 0.00003 0.00004 0.00001 0.00005 2.65645 A2 1.56106 0.00001 0.00040 -0.00112 -0.00073 1.56034 A3 2.35979 -0.00002 0.00073 -0.00224 -0.00150 2.35828 A4 1.59823 -0.00002 -0.00004 -0.00008 -0.00012 1.59810 A5 0.53400 -0.00001 0.00012 -0.00038 -0.00027 0.53374 A6 2.09244 -0.00002 -0.00001 -0.00005 -0.00006 2.09238 A7 2.39885 0.00016 -0.00040 0.00136 0.00095 2.39980 A8 1.90995 -0.00004 -0.00036 0.00107 0.00071 1.91065 A9 1.89403 0.00001 -0.00011 0.00036 0.00025 1.89428 A10 1.90992 0.00004 -0.00036 0.00108 0.00072 1.91064 A11 2.03629 0.00002 0.00010 -0.00020 -0.00010 2.03619 A12 2.14585 0.00001 -0.00026 0.00076 0.00050 2.14635 A13 2.13040 0.00001 0.00006 -0.00013 -0.00006 2.13034 A14 2.12822 -0.00003 -0.00001 -0.00013 -0.00014 2.12808 D1 2.76241 -0.00002 0.00132 -0.00414 -0.00281 2.75960 D2 0.74656 -0.00001 0.00043 -0.00147 -0.00104 0.74552 D3 -0.50229 -0.00003 0.00024 -0.00092 -0.00068 -0.50297 D4 2.52436 0.00002 -0.00121 0.00350 0.00230 2.52666 D5 2.99655 0.00001 -0.00147 0.00445 0.00298 2.99953 D6 1.40825 0.00000 -0.00228 0.00662 0.00435 1.41260 D7 1.42003 0.00002 -0.00165 0.00487 0.00322 1.42325 D8 1.11004 0.00001 0.00088 -0.00249 -0.00162 1.10842 D9 -1.00133 0.00001 0.00096 -0.00285 -0.00190 -1.00322 D10 -1.58087 0.00000 -0.00021 0.00056 0.00034 -1.58052 D11 1.42002 0.00002 -0.00164 0.00489 0.00324 1.42326 D12 -3.01151 -0.00002 0.00137 -0.00415 -0.00278 -3.01429 D13 0.13550 -0.00003 0.00170 -0.00524 -0.00353 0.13197 Item Value Threshold Pt 42 Converged? Maximum Force 0.001118 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.004350 0.001800 NO RMS Displacement 0.001661 0.001200 NO Predicted change in energy=-7.286903D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.481237( 1) 3 3 H 2 1.074105( 2) 1 152.203( 16) 4 4 H 1 1.083607( 3) 2 89.401( 17) 3 158.113( 30) 0 5 5 H 1 1.083912( 4) 2 135.120( 18) 3 42.715( 31) 0 6 6 H 2 1.071259( 5) 1 91.565( 19) 4 -28.818( 32) 0 7 7 C 2 1.316959( 6) 1 30.581( 20) 4 144.767( 33) 0 8 8 H 7 1.075964( 7) 2 119.884( 21) 1 171.860( 34) 0 9 9 H 1 2.183142( 8) 7 137.499( 22) 2 80.936( 35) 0 10 10 C 1 1.577471( 9) 7 109.472( 23) 2 81.546( 36) 0 11 11 H 10 1.083624( 10) 1 108.534( 24) 7 63.508( 37) 0 12 12 C 10 1.504855( 11) 1 109.472( 25) 7 -57.480( 38) 0 13 13 H 12 1.075964( 12) 10 116.665( 26) 1 -90.557( 39) 0 14 14 C 12 1.316957( 13) 10 122.977( 27) 1 81.547( 40) 0 15 15 H 14 1.074110( 14) 12 122.059( 28) 10 -172.706( 41) 0 16 16 H 14 1.071260( 15) 12 121.930( 29) 10 7.561( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.481237 3 1 0 0.500892 0.000000 3.431399 4 1 0 -1.005449 -0.403917 0.011334 5 1 0 0.561951 -0.518833 -0.768041 6 1 0 -1.063034 0.129226 2.510487 7 6 0 0.651912 -0.154663 1.347450 8 1 0 1.721357 -0.272632 1.355745 9 1 0 -0.563490 1.630645 -1.337753 10 6 0 -0.078715 1.530591 -0.373507 11 1 0 0.930230 1.915611 -0.463127 12 6 0 -0.838291 2.269297 0.695111 13 1 0 -1.902037 2.356313 0.558834 14 6 0 -0.287158 2.661817 1.824959 15 1 0 -0.865887 3.084896 2.624827 16 1 0 0.766822 2.581733 1.999056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.481237 0.000000 3 H 3.467765 1.074105 0.000000 4 H 1.083607 2.697127 3.758864 0.000000 5 H 1.083912 3.338081 4.231810 1.754244 0.000000 6 H 2.729338 1.071259 1.819517 2.556037 3.716087 7 C 1.504836 1.316959 2.095130 2.143403 2.148492 8 H 2.208041 2.074640 2.423263 3.043049 2.432140 9 H 2.183142 4.190609 5.151381 2.480888 2.492277 10 C 1.577471 3.240134 4.141976 2.179280 2.183174 11 H 2.179307 3.633755 4.361334 3.058133 2.480952 12 C 2.517066 3.007106 3.798736 2.764338 3.446036 13 H 3.079326 3.586863 4.424693 2.953388 4.012269 14 C 3.240094 2.756525 3.207327 3.633718 4.190605 15 H 4.141988 3.207330 3.469183 4.361381 5.151422 16 H 3.354040 2.736030 2.964401 4.000761 4.160806 6 7 8 9 10 6 H 0.000000 7 C 2.091479 0.000000 8 H 3.041012 1.075964 0.000000 9 H 4.160860 3.445989 4.012222 0.000000 10 C 3.354122 2.517060 3.079316 1.083876 0.000000 11 H 4.000832 2.764360 2.953402 1.754245 1.083624 12 C 2.815316 2.919218 3.667375 2.148472 1.504855 13 H 3.077790 3.667365 4.547021 2.432149 2.208072 14 C 2.736046 3.007063 3.586821 3.338027 2.481204 15 H 2.964444 3.798704 4.424635 4.231824 3.467783 16 H 3.102374 2.815254 3.077724 3.715992 2.729265 11 12 13 14 15 11 H 0.000000 12 C 2.143427 0.000000 13 H 3.043084 1.075964 0.000000 14 C 2.697072 1.316957 2.074666 0.000000 15 H 3.758820 2.095178 2.423379 1.074110 0.000000 16 H 2.555928 2.091477 3.041029 1.071260 1.819478 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2034 C2-C1-H4= 89.4007 C2-C1-H5=135.1197 H4-C1-H5=108.0616 C1-C2-H6= 91.5647 H3-C2-H6=116.0146 C1-C2-C7= 30.5808 H3-C2-C7=122.0547 H6-C2-C7=121.9302 C2-C7-H8=119.8845 C2-C1-H9=127.7897 H4-C1-H9= 92.5984 H5-C1-H9= 93.2763 C2-C1-C10=103.6963 H4-C1-C10=108.533 H5-C1-C10=108.8164 H9-C1-C10= 28.0307 C1-C10-H11=108.5342 C1-C10-C12=109.4717 H11-C10-C12=110.7494 C10-C12-H13=116.6653 C10-C12-C14=122.9767 H13-C12-C14=119.8872 C12-C14-H15=122.0592 C12-C14-H16=121.9301 H15-C14-H16=116.0102 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759798 1.217053 0.211498 2 6 0 -1.345998 -1.192437 0.296717 3 1 0 -1.728579 -2.093453 -0.145441 4 1 0 -0.816314 1.257378 1.292879 5 1 0 -1.232526 2.109013 -0.183217 6 1 0 -0.898614 -1.297175 1.264432 7 6 0 -1.426042 -0.026916 -0.311178 8 1 0 -1.873975 0.038997 -1.287247 9 1 0 1.232669 2.108896 0.183197 10 6 0 0.759899 1.216997 -0.211510 11 1 0 0.816440 1.257283 -1.292908 12 6 0 1.426055 -0.027021 0.311215 13 1 0 1.873980 0.038860 1.287289 14 6 0 1.345890 -1.192511 -0.296720 15 1 0 1.728397 -2.093622 0.145320 16 1 0 0.898483 -1.297169 -1.264434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6107404 3.5886238 2.3038169 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6896654864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.677043819 A.U. after 13 cycles Convg = 0.2162D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.52D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001063770 0.001163203 0.001173298 2 6 0.003162579 -0.012500890 0.002447353 3 1 0.000359593 -0.001864183 0.000083214 4 1 -0.000112939 0.000201559 0.000234804 5 1 -0.000268826 -0.000007639 0.000021716 6 1 0.000247465 -0.000790037 0.000413233 7 6 0.001013714 -0.002932883 0.000133598 8 1 0.000009072 -0.000417839 -0.000212459 9 1 0.000258133 0.000024946 0.000015252 10 6 0.000947000 -0.000474893 0.001682728 11 1 0.000076526 -0.000075003 0.000309809 12 6 -0.000948623 0.002643873 -0.001307198 13 1 0.000018556 0.000276397 -0.000378976 14 6 -0.003100311 0.012183696 -0.003784244 15 1 -0.000333933 0.001684462 -0.000812913 16 1 -0.000264235 0.000885231 -0.000019215 ------------------------------------------------------------------- Cartesian Forces: Max 0.012500890 RMS 0.002818936 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009371( 1) 3 H 2 0.000241( 2) 1 -0.000567( 16) 4 H 1 0.000032( 3) 2 -0.000480( 17) 3 -0.002036( 30) 0 5 H 1 -0.000151( 4) 2 0.000248( 18) 3 0.000272( 31) 0 6 H 2 -0.000330( 5) 1 0.000855( 19) 4 0.001527( 32) 0 7 C 2 -0.011290( 6) 1 -0.016536( 20) 4 0.000979( 33) 0 8 H 7 0.000053( 7) 2 0.000492( 21) 1 0.000701( 34) 0 9 H 1 -0.000057( 8) 7 -0.000492( 22) 2 0.000623( 35) 0 10 C 1 0.017815( 9) 7 0.075868( 23) 2 0.027884( 36) 0 11 H 10 0.000019( 10) 1 -0.000337( 24) 7 -0.000549( 37) 0 12 C 10 0.006536( 11) 1 0.075284( 25) 7 -0.018565( 38) 0 13 H 12 0.000052( 12) 10 -0.000378( 26) 1 -0.000777( 39) 0 14 C 12 -0.001111( 13) 10 0.021280( 27) 1 0.030127( 40) 0 15 H 14 0.000238( 14) 12 -0.001105( 28) 10 -0.003104( 41) 0 16 H 14 -0.000329( 15) 12 0.000742( 29) 10 0.001343( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.075867747 RMS 0.018759921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 32 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28462 B2 0.00100 0.39506 B3 0.00150 -0.00009 0.37174 B4 0.00692 0.00028 0.00406 0.37140 B5 -0.00183 0.00327 0.00067 -0.00015 0.40260 B6 -0.18111 0.00370 0.00426 -0.00721 0.00884 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00083 0.00010 0.00043 0.00059 0.00010 B9 0.02832 0.00051 0.00577 0.00503 -0.00302 B10 0.00002 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00518 0.00007 0.00020 -0.00066 0.00065 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00318 -0.00018 0.00035 -0.00008 0.00157 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00068 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00879 0.00080 0.00093 0.00108 -0.02134 A2 0.00960 -0.00093 -0.00365 -0.01616 0.00222 A3 0.07957 0.00214 -0.00683 0.00072 -0.00016 A4 0.00002 -0.02263 0.00137 -0.00060 -0.00061 A5 0.42578 -0.03502 0.02892 -0.00784 0.03620 A6 -0.00665 -0.00181 -0.00398 0.00117 0.00528 A7 -0.00692 -0.00027 0.00304 0.00284 -0.00052 A8 0.07028 0.00165 -0.01159 -0.01221 -0.00736 A9 -0.00197 0.00014 0.00398 -0.00065 -0.00024 A10 0.02758 0.00196 -0.00311 0.00572 -0.01144 A11 0.00020 0.00013 0.00110 -0.00012 0.00004 A12 -0.00065 0.00057 -0.00002 0.00035 0.00079 A13 0.00016 -0.00005 0.00006 0.00003 -0.00011 A14 0.00030 -0.00022 -0.00023 0.00004 -0.00010 D1 -0.00359 0.00037 0.01380 0.00396 -0.00210 D2 0.00450 -0.00009 -0.01457 -0.00415 0.00040 D3 0.00965 0.00160 -0.00218 -0.00054 -0.00711 D4 -0.00490 -0.00208 -0.00763 0.01109 0.01015 D5 -0.00307 -0.00036 -0.00016 0.00058 0.00074 D6 -0.00010 -0.00006 -0.00063 -0.00002 -0.00016 D7 0.04452 0.00186 0.01333 -0.01425 -0.01445 D8 -0.00148 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00076 0.00069 -0.00158 0.00062 -0.00442 D10 0.00044 0.00014 -0.00057 0.00025 -0.00049 D11 0.00081 0.00081 -0.00098 -0.00033 -0.00299 D12 -0.00044 -0.00015 0.00001 0.00039 -0.00058 D13 0.00059 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85546 B7 0.01250 0.38842 B8 -0.00006 0.00037 0.22506 B9 -0.02929 0.00033 -0.10914 0.34006 B10 0.00053 0.00040 -0.00040 0.00913 0.37170 B11 0.00708 -0.00019 -0.00547 0.03950 0.00497 B12 -0.00012 -0.00005 0.00090 0.00036 -0.00028 B13 -0.00205 -0.00003 -0.00041 -0.00522 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00104 0.00006 0.00006 -0.00307 0.00067 A1 0.02904 -0.00217 0.00010 -0.00043 0.00006 A2 0.02768 0.00451 0.00046 -0.01023 -0.00033 A3 -0.09248 -0.00109 0.00198 -0.03042 0.00005 A4 0.04078 0.00535 0.00011 0.00453 -0.00022 A5 -0.14359 0.05035 0.00012 0.01924 0.00167 A6 0.01382 0.00450 -0.00040 0.00021 -0.00100 A7 0.00146 -0.00112 0.63456 -0.19755 0.02540 A8 -0.06722 0.00255 -0.61683 0.31830 -0.03053 A9 0.00022 0.00091 0.00359 0.03105 -0.00297 A10 -0.02992 -0.00013 0.00680 0.16714 -0.00882 A11 0.00010 0.00001 0.00054 -0.00118 0.00392 A12 0.00115 0.00061 -0.00255 0.03930 -0.00482 A13 -0.00033 0.00024 -0.00002 0.00093 0.00069 A14 -0.00080 0.00029 0.00003 0.00357 0.00152 D1 0.00342 0.00040 0.00228 -0.02176 0.00048 D2 -0.00126 -0.00066 -0.00166 0.02263 -0.00047 D3 -0.01036 -0.00081 0.00100 0.00832 0.00013 D4 0.02178 0.00161 0.00006 -0.03261 -0.00463 D5 0.00156 0.00258 -0.00042 -0.00014 0.00067 D6 -0.00011 0.00041 -0.01840 0.01259 -0.02661 D7 -0.04616 -0.00075 0.01800 0.04232 0.02921 D8 0.00079 0.00003 0.00748 -0.02212 -0.00429 D9 0.01088 0.00013 -0.01271 -0.00502 -0.01450 D10 -0.00074 0.00008 -0.00014 0.00031 0.00064 D11 -0.00013 0.00054 -0.00047 0.05060 -0.00064 D12 0.00101 0.00006 0.00054 0.00184 -0.00149 D13 -0.00086 0.00034 0.00022 0.00772 -0.00177 B11 B12 B13 B14 B15 B11 0.31650 B12 0.00464 0.38842 B13 0.01710 0.00742 0.73099 B14 -0.00046 0.00126 0.00610 0.39505 B15 -0.00002 -0.00014 0.00541 0.00327 0.40260 A1 0.00012 0.00022 -0.00019 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00098 -0.00007 -0.00004 A3 -0.00262 -0.00044 -0.00164 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00074 -0.00020 -0.00009 A5 -0.00872 -0.00124 0.00576 -0.00058 0.00036 A6 0.00020 -0.00002 -0.00072 -0.00015 0.00003 A7 0.05270 0.00317 0.00634 0.00318 -0.00118 A8 -0.03356 -0.00419 -0.00759 -0.00141 -0.01036 A9 -0.02707 -0.00227 0.00316 0.00033 -0.00146 A10 0.00868 -0.00041 -0.01197 0.00056 -0.00895 A11 0.03548 -0.00407 -0.04246 0.00174 -0.00512 A12 0.06174 -0.02507 0.00472 0.00817 -0.01500 A13 0.00534 -0.00223 0.04020 0.00087 -0.02164 A14 -0.00129 0.00539 0.04167 -0.02269 -0.00013 D1 -0.00188 -0.00056 -0.00077 -0.00018 -0.00043 D2 0.00176 0.00061 0.00100 0.00010 0.00010 D3 0.00103 0.00039 -0.00087 0.00038 0.00029 D4 0.00477 -0.00072 0.00106 -0.00032 0.00040 D5 -0.00044 -0.00008 0.00048 -0.00012 0.00048 D6 0.04808 -0.00200 0.00986 0.00192 0.00040 D7 -0.05503 0.00249 -0.00914 -0.00104 -0.00432 D8 0.03471 0.00386 -0.00158 -0.00083 0.00182 D9 -0.00164 -0.00533 0.01732 0.00289 -0.00596 D10 0.00620 -0.00318 -0.00293 0.00058 -0.00138 D11 0.01957 0.00213 0.01119 0.00078 -0.01240 D12 0.00123 -0.00022 0.00019 0.00041 -0.00055 D13 0.00695 -0.00038 0.00100 0.00007 -0.00606 A1 A2 A3 A4 A5 A1 0.26982 A2 0.00074 0.27409 A3 0.00581 0.03310 0.27999 A4 0.11812 0.00120 -0.00091 0.27659 A5 -0.17356 0.19713 -0.07499 0.14744 2.49921 A6 -0.00345 -0.02005 0.00653 0.01814 -0.27386 A7 -0.00066 -0.00026 -0.00775 -0.00018 -0.01223 A8 0.00069 0.02801 0.07619 0.01284 0.02796 A9 0.00018 -0.00789 0.00634 -0.00045 -0.01145 A10 0.00005 0.00736 -0.02332 0.01529 -0.06492 A11 0.00012 -0.00092 0.00013 0.00030 -0.00298 A12 0.00103 -0.00098 -0.00252 0.00002 -0.00916 A13 0.00042 -0.00004 -0.00063 -0.00007 -0.00152 A14 -0.00018 -0.00002 -0.00010 -0.00050 0.00060 D1 0.00398 -0.07874 -0.00374 0.00605 -0.01672 D2 0.00134 0.07730 0.00126 0.00080 0.00405 D3 -0.00460 -0.00215 -0.00277 -0.00580 -0.00114 D4 0.00054 0.09281 -0.02662 -0.00093 0.11323 D5 -0.00497 -0.00074 0.00074 0.00088 0.00876 D6 -0.00011 -0.00215 0.00199 -0.00014 0.00371 D7 -0.00212 -0.02193 0.09399 0.01500 -0.07568 D8 -0.00004 0.00272 -0.00007 -0.00017 -0.00047 D9 -0.00273 0.00428 -0.00476 0.00153 0.00377 D10 -0.00043 0.00007 -0.00092 -0.00030 -0.00029 D11 -0.00067 0.00009 -0.00069 0.00312 -0.01566 D12 -0.00003 0.00024 -0.00185 0.00074 0.00109 D13 -0.00010 -0.00052 -0.00164 -0.00025 0.00329 A6 A7 A8 A9 A10 A6 0.29796 A7 0.00216 3.56963 A8 -0.00215 -3.61113 4.43537 A9 -0.00132 -0.07380 0.05393 0.27115 A10 -0.00012 -0.09861 0.48872 0.04838 0.77143 A11 0.00018 -0.00909 0.00748 -0.01303 -0.00933 A12 -0.00129 0.04683 0.03865 0.00797 0.05715 A13 -0.00001 0.00641 -0.00675 0.00031 -0.00021 A14 -0.00026 -0.00350 0.01628 0.00013 0.01020 D1 0.00013 -0.00820 0.06528 0.00391 -0.01496 D2 0.00043 0.00672 -0.05635 -0.00414 0.01511 D3 0.00089 -0.00313 0.04382 0.00072 0.03939 D4 -0.01000 0.00019 -0.00855 -0.03318 -0.01584 D5 -0.00613 0.00036 -0.00940 0.00073 -0.00314 D6 -0.00182 -0.02264 0.02733 0.08987 -0.10689 D7 -0.00068 0.02200 0.15784 -0.06144 0.24609 D8 0.00057 -0.13795 0.14586 -0.01219 -0.06903 D9 0.00046 0.15577 -0.24436 0.07398 -0.08876 D10 0.00003 -0.00382 0.00673 -0.00485 0.00709 D11 -0.00023 -0.00890 0.17589 -0.00091 0.16882 D12 0.00029 -0.00539 0.00450 0.00246 0.01791 D13 0.00009 -0.00400 0.03663 0.00307 0.03843 A11 A12 A13 A14 D1 A11 0.29691 A12 0.15329 0.40412 A13 0.00325 0.02530 0.27216 A14 -0.01824 -0.01337 0.11926 0.27677 D1 -0.00148 -0.00062 -0.00027 0.00042 0.15520 D2 0.00131 0.00037 0.00034 -0.00002 -0.12706 D3 -0.00002 -0.00106 -0.00015 -0.00022 -0.00997 D4 0.00026 0.00174 0.00031 0.00031 -0.07642 D5 0.00010 -0.00085 0.00040 0.00028 0.01726 D6 -0.00667 0.03475 0.00641 0.00042 -0.00040 D7 0.00569 -0.02288 -0.00784 0.00091 0.07864 D8 0.01619 -0.00065 0.00037 0.00134 0.00148 D9 -0.02342 0.02811 0.00155 -0.00051 0.00071 D10 0.01317 0.01395 0.00022 0.00031 -0.00019 D11 -0.00767 0.05277 -0.00224 0.01205 0.00185 D12 0.00341 0.00068 -0.00350 -0.00038 -0.00081 D13 0.00459 0.01468 0.00040 0.00375 -0.00112 D2 D3 D4 D5 D6 D2 0.12663 D3 0.00001 0.13842 D4 0.05720 -0.13163 0.40729 D5 -0.00015 0.04894 -0.06927 0.09565 D6 0.00029 -0.00025 0.00071 0.00077 0.49901 D7 -0.07793 0.04328 -0.27097 -0.00267 -0.50268 D8 -0.00140 -0.00043 -0.00113 0.00001 0.15662 D9 -0.00065 0.01329 -0.01618 -0.00103 0.18060 D10 0.00024 -0.00071 0.00149 -0.00063 -0.00131 D11 -0.00139 0.01597 -0.01646 -0.00193 0.00259 D12 0.00119 -0.00029 0.00148 -0.00017 -0.00620 D13 0.00100 -0.00047 0.00112 0.00060 -0.00221 D7 D8 D9 D10 D11 D7 0.88096 D8 -0.15437 0.24088 D9 -0.16095 -0.12504 0.28576 D10 0.00293 0.00190 -0.00152 0.10280 D11 0.07468 0.00504 0.01401 -0.09711 0.22217 D12 0.00502 -0.00203 -0.00163 -0.03222 0.03252 D13 0.01395 -0.00098 0.01055 -0.04261 0.07851 D12 D13 D12 0.08955 D13 -0.01481 0.09935 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 86.09739 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68886 0.00000 -0.00130 -0.00495 -0.00625 4.68261 B2 2.02976 0.00003 -0.00027 0.05445 0.05418 2.08395 B3 2.04772 0.00000 0.00000 0.00803 0.00802 2.05574 B4 2.04830 0.00000 -0.00008 -0.00239 -0.00247 2.04583 B5 2.02439 0.00002 -0.00011 -0.01351 -0.01362 2.01077 B6 2.48869 -0.00002 0.00012 -0.00258 -0.00246 2.48623 B7 2.03328 0.00001 -0.00012 0.03896 0.03884 2.07212 B8 4.12554 0.00001 0.00146 -0.00606 -0.00459 4.12095 B9 2.98099 -0.00002 0.00184 0.00311 0.00495 2.98594 B10 2.04775 -0.00001 -0.00001 0.01416 0.01416 2.06191 B11 2.84376 -0.00001 -0.00043 -0.00099 -0.00142 2.84234 B12 2.03328 0.00001 -0.00014 0.04167 0.04153 2.07480 B13 2.48869 -0.00002 0.00012 -0.00206 -0.00194 2.48674 B14 2.02977 0.00000 -0.00012 0.03842 0.03830 2.06808 B15 2.02439 0.00002 -0.00012 -0.01296 -0.01308 2.01131 A1 2.65645 0.00001 0.00004 -0.00153 -0.00148 2.65497 A2 1.56034 0.00000 0.00114 -0.00106 0.00008 1.56042 A3 2.35828 0.00000 0.00223 0.00073 0.00296 2.36125 A4 1.59810 0.00000 -0.00002 0.00227 0.00225 1.60036 A5 0.53374 -0.00002 0.00039 0.00087 0.00125 0.53499 A6 2.09238 0.00000 0.00002 0.00139 0.00141 2.09379 A7 2.39980 0.00001 -0.00132 -0.00235 -0.00367 2.39613 A8 1.91065 0.00001 -0.00110 -0.00021 -0.00131 1.90935 A9 1.89428 -0.00001 -0.00033 -0.00022 -0.00055 1.89373 A10 1.91064 0.00001 -0.00110 -0.00056 -0.00166 1.90899 A11 2.03619 -0.00001 0.00025 -0.00086 -0.00061 2.03559 A12 2.14635 0.00002 -0.00081 -0.00060 -0.00141 2.14494 A13 2.13034 0.00001 0.00015 -0.00084 -0.00068 2.12965 A14 2.12808 -0.00001 0.00007 0.00210 0.00217 2.13025 D1 2.75960 -0.00001 0.00426 0.00602 0.01028 2.76987 D2 0.74552 0.00000 0.00157 0.00595 0.00752 0.75305 D3 -0.50297 0.00000 0.00095 0.00488 0.00584 -0.49713 D4 2.52666 0.00000 -0.00348 0.00248 -0.00101 2.52565 D5 2.99953 0.00000 -0.00449 -0.00162 -0.00610 2.99343 D6 1.41260 -0.00001 -0.00654 0.00516 -0.00138 1.41122 D7 1.42325 -0.00002 -0.00483 0.00219 -0.00264 1.42061 D8 1.10842 0.00001 0.00241 -0.00415 -0.00174 1.10668 D9 -1.00322 0.00005 0.00270 -0.00302 -0.00032 -1.00354 D10 -1.58052 -0.00001 -0.00047 0.00335 0.00288 -1.57764 D11 1.42326 -0.00002 -0.00483 0.00178 -0.00305 1.42021 D12 -3.01429 -0.00001 0.00418 0.00188 0.00607 -3.00823 D13 0.13197 0.00000 0.00525 0.00302 0.00827 0.14024 Item Value Threshold Pt 42 Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.054184 0.001800 NO RMS Displacement 0.014454 0.001200 NO Predicted change in energy=-1.651715D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.477931( 1) 3 3 H 2 1.102778( 2) 1 152.118( 16) 4 4 H 1 1.087853( 3) 2 89.405( 17) 3 158.702( 30) 0 5 5 H 1 1.082606( 4) 2 135.289( 18) 3 43.146( 31) 0 6 6 H 2 1.064052( 5) 1 91.694( 19) 4 -28.483( 32) 0 7 7 C 2 1.315656( 6) 1 30.653( 20) 4 144.709( 33) 0 8 8 H 7 1.096519( 7) 2 119.965( 21) 1 171.511( 34) 0 9 9 H 1 2.180711( 8) 7 137.288( 22) 2 80.857( 35) 0 10 10 C 1 1.580091( 9) 7 109.398( 23) 2 81.395( 36) 0 11 11 H 10 1.091116( 10) 1 108.503( 24) 7 63.408( 37) 0 12 12 C 10 1.504103( 11) 1 109.377( 25) 7 -57.498( 38) 0 13 13 H 12 1.097938( 12) 10 116.630( 26) 1 -90.392( 39) 0 14 14 C 12 1.315929( 13) 10 122.896( 27) 1 81.372( 40) 0 15 15 H 14 1.094380( 14) 12 122.020( 28) 10 -172.359( 41) 0 16 16 H 14 1.064338( 15) 12 122.055( 29) 10 8.035( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.477931 3 1 0 0.515709 0.000000 3.452695 4 1 0 -1.013503 -0.395106 0.011293 5 1 0 0.555699 -0.520859 -0.769376 6 1 0 -1.055235 0.133037 2.509381 7 6 0 0.650861 -0.162191 1.346107 8 1 0 1.739986 -0.289071 1.353957 9 1 0 -0.544434 1.640733 -1.329319 10 6 0 -0.064456 1.534749 -0.370240 11 1 0 0.955266 1.912874 -0.458105 12 6 0 -0.816844 2.275369 0.701077 13 1 0 -1.901919 2.371277 0.563668 14 6 0 -0.261589 2.654701 1.832212 15 1 0 -0.847643 3.082457 2.651500 16 1 0 0.785398 2.569971 2.003834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.477931 0.000000 3 H 3.490997 1.102778 0.000000 4 H 1.087853 2.695849 3.786535 0.000000 5 H 1.082606 3.335431 4.254265 1.757171 0.000000 6 H 2.725474 1.064052 1.837227 2.553648 3.711190 7 C 1.503971 1.315656 2.117141 2.146179 2.147782 8 H 2.223581 2.091514 2.446858 3.065239 2.442294 9 H 2.180711 4.181335 5.165613 2.482319 2.489239 10 C 1.580091 3.235999 4.160154 2.184170 2.183902 11 H 2.186660 3.632070 4.375689 3.069716 2.485881 12 C 2.517150 3.000291 3.811089 2.765124 3.444561 13 H 3.091598 3.592305 4.451333 2.957580 4.022605 14 C 3.236181 2.744598 3.205869 3.630764 4.185738 15 H 4.153372 3.201588 3.464417 4.369400 5.162911 16 H 3.352157 2.728804 2.962547 3.999744 4.158929 6 7 8 9 10 6 H 0.000000 7 C 2.085935 0.000000 8 H 3.053921 1.096519 0.000000 9 H 4.155680 3.440518 4.017796 0.000000 10 C 3.352410 2.517366 3.091146 1.077702 0.000000 11 H 4.001988 2.766539 2.957688 1.755612 1.091116 12 C 2.813606 2.917519 3.679671 2.144639 1.504103 13 H 3.084217 3.680674 4.578808 2.441283 2.224463 14 C 2.728960 3.000624 3.591771 3.332178 2.478699 15 H 2.960131 3.804906 4.443720 4.244694 3.484207 16 H 3.095506 2.813435 3.083456 3.706999 2.725833 11 12 13 14 15 11 H 0.000000 12 C 2.148367 0.000000 13 H 3.068821 1.097938 0.000000 14 C 2.697516 1.315929 2.092897 0.000000 15 H 3.779953 2.111040 2.444651 1.094380 0.000000 16 H 2.553776 2.085940 3.055362 1.064338 1.830010 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.1184 C2-C1-H4= 89.4052 C2-C1-H5=135.2895 H4-C1-H5=108.1106 C1-C2-H6= 91.6937 H3-C2-H6=115.9537 C1-C2-C7= 30.6527 H3-C2-C7=121.9422 H6-C2-C7=122.1031 C2-C7-H8=119.9652 C2-C1-H9=127.5592 H4-C1-H9= 92.6937 H5-C1-H9= 93.2632 C2-C1-C10=103.5513 H4-C1-C10=108.4939 H5-C1-C10=108.7675 H9-C1-C10= 27.8942 C1-C10-H11=108.5027 C1-C10-C12=109.3769 H11-C10-C12=110.745 C10-C12-H13=116.6305 C10-C12-C14=122.8958 H13-C12-C14=119.9605 C12-C14-H15=122.02 C12-C14-H16=122.0546 H15-C14-H16=115.9243 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759797 1.217843 -0.214245 2 6 0 1.339760 -1.189758 -0.299347 3 1 0 1.727644 -2.115692 0.157066 4 1 0 0.812627 1.257329 -1.300096 5 1 0 1.231852 2.109531 0.178299 6 1 0 0.897666 -1.294612 -1.261514 7 6 0 1.425925 -0.025563 0.307429 8 1 0 1.882041 0.041064 1.302352 9 1 0 -1.232007 2.104847 -0.176223 10 6 0 -0.761191 1.217377 0.213870 11 1 0 -0.814368 1.256502 1.302987 12 6 0 -1.426024 -0.026952 -0.307636 13 1 0 -1.882667 0.039686 -1.303881 14 6 0 -1.338871 -1.191570 0.298778 15 1 0 -1.722847 -2.111309 -0.153229 16 1 0 -0.896320 -1.295616 1.261138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6028582 3.5954479 2.3070986 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4722308601 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.675096341 A.U. after 13 cycles Convg = 0.4502D-08 -V/T = 2.0019 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.92D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003608455 0.001352086 0.001174486 2 6 0.017145520 -0.013503706 0.020650174 3 1 -0.008871184 -0.001951440 -0.017184697 4 1 0.002610006 0.001302474 0.000171952 5 1 0.000051693 -0.000469060 -0.000543822 6 1 -0.005036027 0.000073856 0.000825495 7 6 0.015414737 -0.004529715 -0.000770039 8 1 -0.014185508 0.001289833 -0.000236567 9 1 -0.001585870 0.000487767 -0.003769775 10 6 0.007016316 -0.000091368 0.004824488 11 1 -0.004644551 -0.001932273 0.000782897 12 6 -0.015819486 0.003495377 -0.003894439 13 1 0.014980510 -0.001027503 0.001644801 14 6 -0.015524839 0.018931589 0.006837080 15 1 0.007230287 -0.003784372 -0.011491906 16 1 0.004826850 0.000356455 0.000979872 ------------------------------------------------------------------- Cartesian Forces: Max 0.020650174 RMS 0.008271446 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009893( 1) 3 H 2 -0.019338( 2) 1 -0.000406( 16) 4 H 1 -0.002903( 3) 2 -0.000415( 17) 3 -0.002343( 30) 0 5 H 1 0.000639( 4) 2 0.000262( 18) 3 0.000442( 31) 0 6 H 2 0.005028( 5) 1 0.001362( 19) 4 0.001119( 32) 0 7 C 2 -0.010573( 6) 1 -0.017314( 20) 4 0.001770( 33) 0 8 H 7 -0.014241( 7) 2 0.000334( 21) 1 0.000627( 34) 0 9 H 1 0.003061( 8) 7 0.011324( 22) 2 0.000588( 35) 0 10 C 1 0.015644( 9) 7 0.065106( 23) 2 0.027909( 36) 0 11 H 10 -0.005073( 10) 1 -0.000567( 24) 7 -0.000631( 37) 0 12 C 10 0.006784( 11) 1 0.076332( 25) 7 -0.018663( 38) 0 13 H 12 -0.015101( 12) 10 -0.000138( 26) 1 -0.000704( 39) 0 14 C 12 -0.000153( 13) 10 0.022786( 27) 1 0.030290( 40) 0 15 H 14 -0.013954( 14) 12 -0.001267( 28) 10 -0.003311( 41) 0 16 H 14 0.004878( 15) 12 0.000932( 29) 10 0.001048( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.076332149 RMS 0.018695006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 33 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28592 B2 0.00099 0.33277 B3 0.00155 -0.00009 0.36250 B4 0.00691 0.00029 0.00405 0.37438 B5 -0.00183 0.00334 0.00067 -0.00016 0.42017 B6 -0.18165 0.00430 0.00425 -0.00721 0.00845 B7 0.00019 0.00131 -0.00028 0.00120 -0.00013 B8 0.00085 0.00011 0.00043 0.00058 0.00009 B9 0.02857 0.00048 0.00574 0.00497 -0.00302 B10 -0.00001 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00538 0.00006 0.00017 -0.00064 0.00066 B12 -0.00006 -0.00005 0.00042 0.00008 0.00004 B13 0.00330 -0.00019 0.00035 -0.00009 0.00156 B14 0.00010 0.00013 0.00004 0.00003 0.00019 B15 0.00068 0.00019 -0.00003 -0.00002 -0.00008 A1 0.00877 0.00043 0.00096 0.00108 -0.02007 A2 0.00951 -0.00097 -0.00366 -0.01604 0.00217 A3 0.07984 0.00222 -0.00690 0.00076 -0.00018 A4 0.00010 -0.02341 0.00137 -0.00060 0.00048 A5 0.42625 -0.03567 0.02900 -0.00797 0.03595 A6 -0.00606 -0.00177 -0.00399 0.00124 0.00523 A7 -0.00685 -0.00029 0.00297 0.00279 -0.00050 A8 0.07096 0.00155 -0.01156 -0.01214 -0.00738 A9 -0.00202 0.00014 0.00396 -0.00063 -0.00024 A10 0.02774 0.00185 -0.00321 0.00567 -0.01143 A11 0.00022 0.00014 0.00110 -0.00013 0.00005 A12 -0.00076 0.00052 -0.00002 0.00035 0.00078 A13 0.00016 -0.00006 0.00006 0.00002 -0.00011 A14 0.00027 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00356 0.00038 0.01380 0.00387 -0.00208 D2 0.00443 -0.00010 -0.01456 -0.00406 0.00040 D3 0.00964 0.00167 -0.00219 -0.00054 -0.00719 D4 -0.00489 -0.00215 -0.00759 0.01097 0.01021 D5 -0.00301 -0.00041 -0.00014 0.00058 0.00075 D6 -0.00014 -0.00006 -0.00060 -0.00003 -0.00015 D7 0.04473 0.00184 0.01327 -0.01417 -0.01441 D8 -0.00146 -0.00004 0.00063 0.00015 -0.00009 D9 -0.00089 0.00074 -0.00161 0.00062 -0.00436 D10 0.00045 0.00014 -0.00056 0.00024 -0.00047 D11 0.00071 0.00076 -0.00098 -0.00034 -0.00294 D12 -0.00043 -0.00015 0.00001 0.00037 -0.00056 D13 0.00063 0.00032 0.00011 0.00018 0.00025 B6 B7 B8 B9 B10 B6 0.86011 B7 0.01292 0.34339 B8 -0.00009 0.00037 0.23099 B9 -0.02957 0.00031 -0.11130 0.33775 B10 0.00055 0.00042 -0.00049 0.00924 0.35551 B11 0.00735 -0.00020 -0.00569 0.03995 0.00509 B12 -0.00015 -0.00006 0.00088 0.00036 -0.00028 B13 -0.00222 -0.00004 -0.00040 -0.00533 0.00140 B14 -0.00031 -0.00005 -0.00035 0.00129 -0.00009 B15 0.00104 0.00005 0.00006 -0.00309 0.00067 A1 0.02850 -0.00217 0.00008 -0.00042 0.00006 A2 0.02775 0.00461 0.00046 -0.00997 -0.00032 A3 -0.09267 -0.00103 0.00200 -0.03035 0.00003 A4 0.04079 0.00542 0.00012 0.00455 -0.00022 A5 -0.14360 0.05151 0.00012 0.01916 0.00160 A6 0.01329 0.00429 -0.00037 0.00023 -0.00100 A7 0.00140 -0.00114 0.66286 -0.21588 0.02572 A8 -0.06792 0.00252 -0.64509 0.33939 -0.03093 A9 0.00025 0.00094 0.00381 0.03045 -0.00309 A10 -0.03004 -0.00012 0.00703 0.16953 -0.00889 A11 0.00008 0.00000 0.00049 -0.00121 0.00395 A12 0.00126 0.00062 -0.00264 0.03984 -0.00476 A13 -0.00035 0.00024 -0.00003 0.00095 0.00071 A14 -0.00081 0.00029 0.00004 0.00354 0.00153 D1 0.00338 0.00036 0.00230 -0.02171 0.00045 D2 -0.00113 -0.00064 -0.00168 0.02260 -0.00044 D3 -0.01079 -0.00088 0.00099 0.00843 0.00014 D4 0.02220 0.00177 0.00005 -0.03240 -0.00461 D5 0.00156 0.00268 -0.00042 -0.00021 0.00067 D6 -0.00008 0.00044 -0.01774 0.01258 -0.02718 D7 -0.04622 -0.00077 0.01734 0.04311 0.02974 D8 0.00076 0.00003 0.00786 -0.02227 -0.00446 D9 0.01115 0.00011 -0.01304 -0.00530 -0.01464 D10 -0.00075 0.00008 -0.00014 0.00036 0.00064 D11 0.00011 0.00053 -0.00045 0.05150 -0.00067 D12 0.00107 0.00007 0.00054 0.00186 -0.00149 D13 -0.00093 0.00034 0.00023 0.00781 -0.00178 B11 B12 B13 B14 B15 B11 0.31722 B12 0.00485 0.34043 B13 0.01731 0.00780 0.73453 B14 -0.00048 0.00130 0.00654 0.35006 B15 -0.00003 -0.00013 0.00508 0.00333 0.41944 A1 0.00012 0.00022 -0.00023 -0.00003 -0.00002 A2 -0.00015 -0.00020 -0.00099 -0.00007 -0.00004 A3 -0.00261 -0.00043 -0.00161 -0.00021 -0.00030 A4 0.00043 0.00032 -0.00077 -0.00022 -0.00008 A5 -0.00892 -0.00129 0.00587 -0.00054 0.00040 A6 0.00019 -0.00002 -0.00071 -0.00016 0.00002 A7 0.05268 0.00324 0.00624 0.00324 -0.00122 A8 -0.03357 -0.00427 -0.00737 -0.00159 -0.01033 A9 -0.02683 -0.00235 0.00314 0.00034 -0.00144 A10 0.00916 -0.00056 -0.01194 0.00042 -0.00894 A11 0.03455 -0.00381 -0.04196 0.00172 -0.00506 A12 0.06248 -0.02541 0.00567 0.00820 -0.01495 A13 0.00536 -0.00221 0.03982 0.00050 -0.02073 A14 -0.00128 0.00547 0.04178 -0.02335 0.00065 D1 -0.00185 -0.00057 -0.00073 -0.00019 -0.00041 D2 0.00173 0.00063 0.00100 0.00011 0.00010 D3 0.00108 0.00038 -0.00090 0.00039 0.00030 D4 0.00473 -0.00074 0.00104 -0.00033 0.00037 D5 -0.00044 -0.00008 0.00048 -0.00012 0.00046 D6 0.04904 -0.00191 0.01000 0.00200 0.00039 D7 -0.05611 0.00241 -0.00906 -0.00117 -0.00424 D8 0.03457 0.00396 -0.00151 -0.00086 0.00178 D9 -0.00122 -0.00539 0.01736 0.00300 -0.00587 D10 0.00616 -0.00328 -0.00308 0.00063 -0.00142 D11 0.01968 0.00228 0.01146 0.00069 -0.01232 D12 0.00116 -0.00025 0.00013 0.00045 -0.00054 D13 0.00697 -0.00041 0.00077 0.00000 -0.00606 A1 A2 A3 A4 A5 A1 0.26797 A2 0.00077 0.27377 A3 0.00580 0.03344 0.27971 A4 0.11683 0.00123 -0.00090 0.27475 A5 -0.17246 0.19547 -0.07368 0.14656 2.48570 A6 -0.00278 -0.01997 0.00635 0.01786 -0.27127 A7 -0.00063 -0.00025 -0.00779 -0.00019 -0.01191 A8 0.00069 0.02748 0.07604 0.01306 0.02654 A9 0.00019 -0.00781 0.00629 -0.00046 -0.01153 A10 0.00018 0.00742 -0.02326 0.01537 -0.06605 A11 0.00012 -0.00092 0.00017 0.00030 -0.00295 A12 0.00102 -0.00096 -0.00250 0.00001 -0.00961 A13 0.00041 -0.00004 -0.00061 -0.00008 -0.00153 A14 -0.00020 -0.00002 -0.00010 -0.00053 0.00054 D1 0.00408 -0.07844 -0.00394 0.00629 -0.01749 D2 0.00132 0.07703 0.00149 0.00081 0.00429 D3 -0.00459 -0.00206 -0.00272 -0.00618 -0.00107 D4 0.00046 0.09232 -0.02658 -0.00079 0.11362 D5 -0.00519 -0.00076 0.00075 0.00100 0.00935 D6 -0.00010 -0.00214 0.00199 -0.00014 0.00355 D7 -0.00199 -0.02148 0.09359 0.01515 -0.07544 D8 -0.00004 0.00268 -0.00006 -0.00017 -0.00051 D9 -0.00268 0.00426 -0.00472 0.00164 0.00440 D10 -0.00041 0.00006 -0.00092 -0.00027 -0.00028 D11 -0.00060 0.00009 -0.00068 0.00323 -0.01594 D12 -0.00002 0.00024 -0.00183 0.00076 0.00108 D13 -0.00009 -0.00053 -0.00162 -0.00023 0.00337 A6 A7 A8 A9 A10 A6 0.29612 A7 0.00212 3.68674 A8 -0.00203 -3.72839 4.56083 A9 -0.00132 -0.07366 0.05367 0.27002 A10 -0.00017 -0.09828 0.49525 0.04801 0.77969 A11 0.00018 -0.00926 0.00770 -0.01304 -0.00946 A12 -0.00130 0.04680 0.03953 0.00774 0.05826 A13 -0.00001 0.00633 -0.00654 0.00029 -0.00010 A14 -0.00026 -0.00352 0.01616 0.00010 0.01018 D1 0.00027 -0.00826 0.06518 0.00387 -0.01490 D2 0.00035 0.00675 -0.05637 -0.00408 0.01501 D3 0.00089 -0.00313 0.04406 0.00075 0.03996 D4 -0.01027 0.00025 -0.00896 -0.03311 -0.01644 D5 -0.00649 0.00038 -0.00937 0.00070 -0.00318 D6 -0.00182 -0.01903 0.02278 0.09033 -0.10805 D7 -0.00071 0.01835 0.16557 -0.06198 0.25013 D8 0.00057 -0.13763 0.14541 -0.01215 -0.06890 D9 0.00041 0.15491 -0.24517 0.07389 -0.09024 D10 0.00002 -0.00395 0.00692 -0.00496 0.00700 D11 -0.00026 -0.00905 0.17872 -0.00089 0.17189 D12 0.00029 -0.00531 0.00438 0.00244 0.01756 D13 0.00008 -0.00398 0.03710 0.00306 0.03863 A11 A12 A13 A14 D1 A11 0.29490 A12 0.15213 0.40421 A13 0.00269 0.02458 0.27108 A14 -0.01801 -0.01300 0.11860 0.27562 D1 -0.00144 -0.00062 -0.00026 0.00044 0.15410 D2 0.00128 0.00038 0.00034 -0.00002 -0.12602 D3 -0.00001 -0.00105 -0.00015 -0.00020 -0.00970 D4 0.00021 0.00170 0.00030 0.00029 -0.07633 D5 0.00010 -0.00086 0.00038 0.00025 0.01716 D6 -0.00656 0.03527 0.00644 0.00043 -0.00040 D7 0.00565 -0.02328 -0.00778 0.00092 0.07845 D8 0.01612 -0.00030 0.00037 0.00138 0.00147 D9 -0.02318 0.02736 0.00158 -0.00051 0.00074 D10 0.01366 0.01431 0.00017 0.00032 -0.00020 D11 -0.00804 0.05286 -0.00202 0.01197 0.00182 D12 0.00354 0.00045 -0.00379 -0.00048 -0.00081 D13 0.00479 0.01469 0.00074 0.00369 -0.00111 D2 D3 D4 D5 D6 D2 0.12559 D3 0.00004 0.13820 D4 0.05686 -0.13170 0.40707 D5 -0.00015 0.04869 -0.06895 0.09483 D6 0.00030 -0.00024 0.00064 0.00078 0.49097 D7 -0.07772 0.04398 -0.27105 -0.00279 -0.49464 D8 -0.00140 -0.00043 -0.00112 0.00000 0.15757 D9 -0.00064 0.01376 -0.01677 -0.00109 0.18242 D10 0.00024 -0.00069 0.00143 -0.00064 -0.00137 D11 -0.00141 0.01645 -0.01693 -0.00198 0.00255 D12 0.00119 -0.00030 0.00146 -0.00017 -0.00622 D13 0.00100 -0.00041 0.00103 0.00057 -0.00217 D7 D8 D9 D10 D11 D7 0.87482 D8 -0.15531 0.24093 D9 -0.16191 -0.12521 0.28747 D10 0.00309 0.00202 -0.00160 0.10200 D11 0.07657 0.00505 0.01466 -0.09611 0.22348 D12 0.00501 -0.00197 -0.00160 -0.03205 0.03237 D13 0.01436 -0.00089 0.01087 -0.04241 0.07891 D12 D13 D12 0.08934 D13 -0.01456 0.09897 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 114.98478 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68261 0.00272 0.00490 0.00038 0.00527 4.68789 B2 2.08395 -0.01168 -0.05355 0.00126 -0.05229 2.03166 B3 2.05574 -0.00139 -0.00791 0.00015 -0.00776 2.04799 B4 2.04583 0.00026 0.00235 -0.00002 0.00234 2.04817 B5 2.01077 0.00386 0.01331 -0.00021 0.01310 2.02387 B6 2.48623 -0.00162 0.00253 -0.00010 0.00243 2.48866 B7 2.07212 -0.00840 -0.03835 0.00084 -0.03751 2.03461 B8 4.12095 0.00180 0.00594 -0.00065 0.00529 4.12624 B9 2.98594 0.00232 -0.00313 -0.00063 -0.00376 2.98218 B10 2.06191 -0.00279 -0.01395 0.00028 -0.01368 2.04823 B11 2.84234 0.00106 0.00097 0.00013 0.00110 2.84344 B12 2.07480 -0.00889 -0.04100 0.00091 -0.04009 2.03471 B13 2.48674 0.00029 0.00202 -0.00009 0.00193 2.48867 B14 2.06808 -0.00871 -0.03781 0.00083 -0.03698 2.03109 B15 2.01131 0.00365 0.01278 -0.00020 0.01258 2.02389 A1 2.65497 -0.00017 0.00150 -0.00005 0.00146 2.65642 A2 1.56042 -0.00072 0.00105 -0.00043 0.00062 1.56104 A3 2.36125 -0.00046 -0.00073 -0.00080 -0.00152 2.35972 A4 1.60036 0.00006 -0.00222 0.00006 -0.00216 1.59820 A5 0.53499 -0.00326 -0.00087 -0.00013 -0.00100 0.53399 A6 2.09379 -0.00002 -0.00138 0.00001 -0.00136 2.09243 A7 2.39613 0.00255 0.00233 0.00044 0.00277 2.39891 A8 1.90935 0.01020 0.00022 0.00040 0.00062 1.90997 A9 1.89373 -0.00028 0.00020 0.00011 0.00031 1.89404 A10 1.90899 0.01090 0.00057 0.00039 0.00096 1.90995 A11 2.03559 0.00002 0.00083 -0.00012 0.00072 2.03630 A12 2.14494 0.00314 0.00063 0.00030 0.00093 2.14587 A13 2.12965 -0.00014 0.00082 -0.00007 0.00075 2.13041 A14 2.13025 -0.00008 -0.00207 0.00002 -0.00206 2.12820 D1 2.76987 -0.00105 -0.00609 -0.00148 -0.00757 2.76230 D2 0.75305 0.00110 -0.00602 -0.00050 -0.00652 0.74653 D3 -0.49713 0.00109 -0.00491 -0.00028 -0.00519 -0.50232 D4 2.52565 0.00183 -0.00249 0.00129 -0.00120 2.52445 D5 2.99343 0.00007 0.00164 0.00161 0.00324 2.99667 D6 1.41122 0.00405 -0.00522 0.00242 -0.00279 1.40843 D7 1.42061 0.00533 -0.00222 0.00177 -0.00045 1.42015 D8 1.10668 -0.00204 0.00420 -0.00091 0.00329 1.10997 D9 -1.00354 -0.00814 0.00310 -0.00098 0.00212 -1.00142 D10 -1.57764 0.00138 -0.00340 0.00019 -0.00321 -1.58085 D11 1.42021 0.00733 -0.00181 0.00176 -0.00005 1.42016 D12 -3.00823 -0.00104 -0.00190 -0.00149 -0.00340 -3.01162 D13 0.14024 -0.00024 -0.00303 -0.00186 -0.00488 0.13536 Item Value Threshold Pt 42 Converged? Maximum Force 0.011678 0.000450 NO RMS Force 0.004497 0.000300 NO Maximum Displacement 0.052293 0.001800 NO RMS Displacement 0.013815 0.001200 NO Predicted change in energy=-1.350008D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.480722( 1) 3 3 H 2 1.075106( 2) 1 152.202( 16) 4 4 H 1 1.083748( 3) 2 89.441( 17) 3 158.268( 30) 0 5 5 H 1 1.083843( 4) 2 135.202( 18) 3 42.773( 31) 0 6 6 H 2 1.070985( 5) 1 91.570( 19) 4 -28.781( 32) 0 7 7 C 2 1.316940( 6) 1 30.595( 20) 4 144.640( 33) 0 8 8 H 7 1.076670( 7) 2 119.887( 21) 1 171.696( 34) 0 9 9 H 1 2.183511( 8) 7 137.447( 22) 2 80.697( 35) 0 10 10 C 1 1.578103( 9) 7 109.433( 23) 2 81.369( 36) 0 11 11 H 10 1.083877( 10) 1 108.521( 24) 7 63.597( 37) 0 12 12 C 10 1.504682( 11) 1 109.432( 25) 7 -57.377( 38) 0 13 13 H 12 1.076721( 12) 10 116.672( 26) 1 -90.576( 39) 0 14 14 C 12 1.316949( 13) 10 122.949( 27) 1 81.369( 40) 0 15 15 H 14 1.074809( 14) 12 122.063( 28) 10 -172.553( 41) 0 16 16 H 14 1.070995( 15) 12 121.937( 29) 10 7.755( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.480722 3 1 0 0.501384 0.000000 3.431756 4 1 0 -1.006676 -0.401249 0.010573 5 1 0 0.560583 -0.518613 -0.769092 6 1 0 -1.062491 0.131384 2.510065 7 6 0 0.651414 -0.157931 1.347121 8 1 0 1.721268 -0.278594 1.355446 9 1 0 -0.560716 1.635377 -1.333739 10 6 0 -0.074958 1.532141 -0.370586 11 1 0 0.935269 1.914351 -0.460838 12 6 0 -0.830700 2.269988 0.701096 13 1 0 -1.895173 2.360427 0.566763 14 6 0 -0.276911 2.655025 1.832211 15 1 0 -0.853680 3.075653 2.635719 16 1 0 0.776912 2.571888 2.004180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480722 0.000000 3 H 3.468189 1.075106 0.000000 4 H 1.083748 2.697412 3.760285 0.000000 5 H 1.083843 3.338338 4.233154 1.754410 0.000000 6 H 2.728842 1.070985 1.820022 2.556223 3.716145 7 C 1.504665 1.316940 2.095985 2.143555 2.148651 8 H 2.208532 2.075241 2.424210 3.043913 2.432789 9 H 2.183511 4.187956 5.149025 2.480706 2.493153 10 C 1.578103 3.237751 4.139738 2.179765 2.183646 11 H 2.179872 3.632113 4.359506 3.058658 2.480872 12 C 2.516832 3.001662 3.792598 2.764652 3.445783 13 H 3.079694 3.581415 4.418517 2.953917 4.012994 14 C 3.237721 2.747072 3.195849 3.632043 4.188097 15 H 4.139496 3.195690 3.453913 4.359317 5.148944 16 H 3.351856 2.728606 2.954403 3.999400 4.158008 6 7 8 9 10 6 H 0.000000 7 C 2.091318 0.000000 8 H 3.041470 1.076670 0.000000 9 H 4.157957 3.445610 4.012786 0.000000 10 C 3.351939 2.516839 3.079671 1.083643 0.000000 11 H 3.999536 2.764715 2.953928 1.754353 1.083877 12 C 2.810644 2.916985 3.665513 2.148529 1.504682 13 H 3.072200 3.665541 4.545888 2.432772 2.208589 14 C 2.728623 3.001637 3.581361 3.338183 2.480720 15 H 2.954337 3.792342 4.418193 4.232826 3.467955 16 H 3.097641 2.810585 3.072118 3.715912 2.728786 11 12 13 14 15 11 H 0.000000 12 C 2.143646 0.000000 13 H 3.044069 1.076721 0.000000 14 C 2.697417 1.316949 2.075312 0.000000 15 H 3.760004 2.095803 2.424219 1.074809 0.000000 16 H 2.556120 2.091312 3.041533 1.070995 1.819740 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2019 C2-C1-H4= 89.441 C2-C1-H5=135.2021 H4-C1-H5=108.0713 C1-C2-H6= 91.57 H3-C2-H6=116.0033 C1-C2-C7= 30.5953 H3-C2-C7=122.0572 H6-C2-C7=121.9389 C2-C7-H8=119.8873 C2-C1-H9=127.649 H4-C1-H9= 92.5634 H5-C1-H9= 93.3111 C2-C1-C10=103.5816 H4-C1-C10=108.5196 H5-C1-C10=108.8136 H9-C1-C10= 28.0192 C1-C10-H11=108.5206 C1-C10-C12=109.4321 H11-C10-C12=110.7639 C10-C12-H13=116.6716 C10-C12-C14=122.9491 H13-C12-C14=119.8892 C12-C14-H15=122.0632 C12-C14-H16=121.9367 H15-C14-H16=115.9994 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760067 1.217625 -0.211621 2 6 0 1.341094 -1.192580 -0.297089 3 1 0 1.720982 -2.095566 0.145805 4 1 0 0.816302 1.258650 -1.293131 5 1 0 1.232895 2.109185 0.183688 6 1 0 0.894060 -1.296233 -1.264780 7 6 0 1.425087 -0.027103 0.310317 8 1 0 1.873384 0.037763 1.287067 9 1 0 -1.233057 2.108910 -0.183588 10 6 0 -0.760222 1.217550 0.211615 11 1 0 -0.816486 1.258523 1.293255 12 6 0 -1.425100 -0.027261 -0.310355 13 1 0 -1.873410 0.037567 -1.287158 14 6 0 -1.340953 -1.192724 0.297074 15 1 0 -1.720619 -2.095571 -0.145574 16 1 0 -0.893885 -1.296266 1.264772 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6082678 3.6000712 2.3078297 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7708289643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.676703647 A.U. after 10 cycles Convg = 0.8843D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.00D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001169526 0.001207920 0.001166698 2 6 0.003634642 -0.012817347 0.003187861 3 1 0.000014353 -0.001915413 -0.000565140 4 1 -0.000013673 0.000240460 0.000232054 5 1 -0.000254003 -0.000019464 0.000003386 6 1 0.000079259 -0.000771753 0.000432200 7 6 0.001580085 -0.002996903 0.000083669 8 1 -0.000512225 -0.000367914 -0.000214534 9 1 0.000190999 0.000036292 -0.000108142 10 6 0.001182508 -0.000503166 0.001794339 11 1 -0.000092718 -0.000142649 0.000325652 12 6 -0.001539801 0.002679158 -0.001410246 13 1 0.000571299 0.000240134 -0.000309331 14 6 -0.003510811 0.012716753 -0.003426527 15 1 -0.000058627 0.001533900 -0.001211216 16 1 -0.000101761 0.000879993 0.000019276 ------------------------------------------------------------------- Cartesian Forces: Max 0.012817347 RMS 0.002944601 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009557( 1) 3 H 2 -0.000493( 2) 1 -0.000561( 16) 4 H 1 -0.000074( 3) 2 -0.000477( 17) 3 -0.002084( 30) 0 5 H 1 -0.000124( 4) 2 0.000247( 18) 3 0.000270( 31) 0 6 H 2 -0.000161( 5) 1 0.000884( 19) 4 0.001530( 32) 0 7 C 2 -0.011450( 6) 1 -0.016826( 20) 4 0.001022( 33) 0 8 H 7 -0.000469( 7) 2 0.000491( 21) 1 0.000717( 34) 0 9 H 1 0.000044( 8) 7 -0.000089( 22) 2 0.000605( 35) 0 10 C 1 0.018056( 9) 7 0.077044( 23) 2 0.028548( 36) 0 11 H 10 -0.000164( 10) 1 -0.000342( 24) 7 -0.000550( 37) 0 12 C 10 0.006667( 11) 1 0.076864( 25) 7 -0.018699( 38) 0 13 H 12 -0.000506( 12) 10 -0.000370( 26) 1 -0.000794( 39) 0 14 C 12 -0.001087( 13) 10 0.021715( 27) 1 0.030786( 40) 0 15 H 14 -0.000274( 14) 12 -0.001129( 28) 10 -0.003192( 41) 0 16 H 14 -0.000165( 15) 12 0.000760( 29) 10 0.001349( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.077043824 RMS 0.019105727 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 34 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28486 B2 0.00100 0.39274 B3 0.00150 -0.00009 0.37143 B4 0.00691 0.00028 0.00406 0.37156 B5 -0.00184 0.00327 0.00067 -0.00015 0.40326 B6 -0.18114 0.00371 0.00426 -0.00720 0.00882 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00082 0.00010 0.00043 0.00059 0.00010 B9 0.02862 0.00051 0.00575 0.00500 -0.00305 B10 0.00001 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00527 0.00007 0.00018 -0.00066 0.00067 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00328 -0.00018 0.00035 -0.00008 0.00158 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00070 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00883 0.00078 0.00094 0.00108 -0.02129 A2 0.00964 -0.00093 -0.00364 -0.01618 0.00222 A3 0.07964 0.00215 -0.00687 0.00072 -0.00016 A4 0.00007 -0.02267 0.00137 -0.00060 -0.00063 A5 0.42602 -0.03504 0.02891 -0.00787 0.03618 A6 -0.00663 -0.00181 -0.00398 0.00118 0.00528 A7 -0.00692 -0.00027 0.00305 0.00282 -0.00052 A8 0.07072 0.00163 -0.01160 -0.01220 -0.00743 A9 -0.00200 0.00014 0.00397 -0.00065 -0.00024 A10 0.02811 0.00196 -0.00313 0.00569 -0.01155 A11 0.00021 0.00014 0.00109 -0.00012 0.00004 A12 -0.00071 0.00057 -0.00004 0.00035 0.00081 A13 0.00016 -0.00005 0.00006 0.00003 -0.00011 A14 0.00030 -0.00023 -0.00023 0.00004 -0.00010 D1 -0.00348 0.00038 0.01377 0.00396 -0.00213 D2 0.00437 -0.00010 -0.01454 -0.00415 0.00040 D3 0.00981 0.00162 -0.00219 -0.00054 -0.00725 D4 -0.00508 -0.00211 -0.00758 0.01105 0.01031 D5 -0.00305 -0.00037 -0.00016 0.00057 0.00075 D6 -0.00011 -0.00006 -0.00063 -0.00003 -0.00016 D7 0.04507 0.00186 0.01332 -0.01422 -0.01465 D8 -0.00147 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00065 0.00069 -0.00158 0.00062 -0.00451 D10 0.00045 0.00014 -0.00057 0.00025 -0.00050 D11 0.00081 0.00080 -0.00099 -0.00034 -0.00301 D12 -0.00044 -0.00015 0.00001 0.00038 -0.00059 D13 0.00061 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85536 B7 0.01251 0.38679 B8 -0.00006 0.00037 0.22523 B9 -0.02959 0.00032 -0.10921 0.34023 B10 0.00054 0.00040 -0.00040 0.00912 0.37115 B11 0.00724 -0.00020 -0.00549 0.03977 0.00498 B12 -0.00012 -0.00005 0.00090 0.00035 -0.00028 B13 -0.00220 -0.00003 -0.00040 -0.00525 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00103 0.00006 0.00006 -0.00310 0.00067 A1 0.02896 -0.00217 0.00009 -0.00043 0.00006 A2 0.02756 0.00451 0.00046 -0.01015 -0.00032 A3 -0.09255 -0.00109 0.00197 -0.03032 0.00005 A4 0.04072 0.00535 0.00011 0.00463 -0.00022 A5 -0.14364 0.05038 0.00012 0.01910 0.00166 A6 0.01380 0.00450 -0.00040 0.00019 -0.00100 A7 0.00145 -0.00112 0.63579 -0.19836 0.02532 A8 -0.06773 0.00254 -0.61813 0.32206 -0.03050 A9 0.00026 0.00091 0.00360 0.03103 -0.00300 A10 -0.03036 -0.00014 0.00677 0.17006 -0.00884 A11 0.00010 0.00001 0.00054 -0.00117 0.00392 A12 0.00128 0.00061 -0.00257 0.03990 -0.00479 A13 -0.00035 0.00024 -0.00002 0.00093 0.00069 A14 -0.00082 0.00029 0.00003 0.00364 0.00152 D1 0.00331 0.00039 0.00228 -0.02174 0.00048 D2 -0.00110 -0.00066 -0.00165 0.02263 -0.00047 D3 -0.01063 -0.00083 0.00100 0.00858 0.00013 D4 0.02204 0.00165 0.00008 -0.03289 -0.00463 D5 0.00156 0.00262 -0.00042 -0.00016 0.00067 D6 -0.00009 0.00041 -0.01935 0.01289 -0.02670 D7 -0.04660 -0.00076 0.01893 0.04329 0.02929 D8 0.00078 0.00003 0.00748 -0.02212 -0.00428 D9 0.01080 0.00013 -0.01270 -0.00524 -0.01451 D10 -0.00076 0.00008 -0.00013 0.00031 0.00064 D11 -0.00010 0.00054 -0.00046 0.05180 -0.00064 D12 0.00105 0.00006 0.00054 0.00186 -0.00150 D13 -0.00094 0.00035 0.00022 0.00795 -0.00177 B11 B12 B13 B14 B15 B11 0.31669 B12 0.00465 0.38667 B13 0.01720 0.00743 0.73095 B14 -0.00046 0.00126 0.00611 0.39343 B15 -0.00002 -0.00014 0.00537 0.00327 0.40323 A1 0.00012 0.00022 -0.00021 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00100 -0.00007 -0.00004 A3 -0.00261 -0.00044 -0.00163 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00075 -0.00020 -0.00009 A5 -0.00880 -0.00124 0.00579 -0.00058 0.00038 A6 0.00020 -0.00002 -0.00072 -0.00016 0.00003 A7 0.05284 0.00316 0.00639 0.00319 -0.00118 A8 -0.03331 -0.00419 -0.00745 -0.00142 -0.01047 A9 -0.02705 -0.00227 0.00318 0.00033 -0.00146 A10 0.00893 -0.00043 -0.01194 0.00053 -0.00903 A11 0.03544 -0.00405 -0.04245 0.00174 -0.00511 A12 0.06190 -0.02508 0.00486 0.00816 -0.01504 A13 0.00536 -0.00223 0.04018 0.00085 -0.02161 A14 -0.00127 0.00540 0.04167 -0.02272 -0.00014 D1 -0.00187 -0.00056 -0.00075 -0.00019 -0.00043 D2 0.00175 0.00061 0.00101 0.00010 0.00011 D3 0.00105 0.00039 -0.00094 0.00038 0.00029 D4 0.00477 -0.00073 0.00109 -0.00032 0.00040 D5 -0.00045 -0.00008 0.00049 -0.00012 0.00048 D6 0.04807 -0.00200 0.00991 0.00192 0.00040 D7 -0.05506 0.00250 -0.00909 -0.00106 -0.00436 D8 0.03471 0.00387 -0.00158 -0.00083 0.00182 D9 -0.00156 -0.00533 0.01738 0.00290 -0.00605 D10 0.00622 -0.00322 -0.00299 0.00060 -0.00141 D11 0.01990 0.00219 0.01141 0.00076 -0.01257 D12 0.00119 -0.00023 0.00017 0.00043 -0.00055 D13 0.00705 -0.00039 0.00097 0.00005 -0.00617 A1 A2 A3 A4 A5 A1 0.26965 A2 0.00075 0.27400 A3 0.00582 0.03341 0.27982 A4 0.11808 0.00119 -0.00091 0.27653 A5 -0.17339 0.19666 -0.07502 0.14729 2.49831 A6 -0.00344 -0.02004 0.00653 0.01813 -0.27364 A7 -0.00064 -0.00023 -0.00774 -0.00018 -0.01218 A8 0.00070 0.02783 0.07601 0.01312 0.02680 A9 0.00018 -0.00785 0.00634 -0.00045 -0.01146 A10 0.00010 0.00739 -0.02327 0.01563 -0.06626 A11 0.00012 -0.00092 0.00014 0.00030 -0.00299 A12 0.00104 -0.00098 -0.00251 0.00002 -0.00933 A13 0.00043 -0.00004 -0.00062 -0.00007 -0.00154 A14 -0.00019 -0.00002 -0.00010 -0.00051 0.00059 D1 0.00405 -0.07869 -0.00372 0.00617 -0.01710 D2 0.00133 0.07725 0.00127 0.00080 0.00414 D3 -0.00461 -0.00215 -0.00276 -0.00588 -0.00134 D4 0.00049 0.09270 -0.02680 -0.00098 0.11386 D5 -0.00507 -0.00072 0.00076 0.00091 0.00924 D6 -0.00010 -0.00215 0.00200 -0.00014 0.00373 D7 -0.00209 -0.02163 0.09370 0.01534 -0.07669 D8 -0.00004 0.00271 -0.00007 -0.00017 -0.00047 D9 -0.00276 0.00430 -0.00475 0.00164 0.00363 D10 -0.00043 0.00007 -0.00092 -0.00029 -0.00033 D11 -0.00066 0.00010 -0.00070 0.00323 -0.01605 D12 -0.00003 0.00024 -0.00184 0.00076 0.00111 D13 -0.00010 -0.00053 -0.00163 -0.00024 0.00331 A6 A7 A8 A9 A10 A6 0.29785 A7 0.00216 3.57580 A8 -0.00219 -3.61737 4.45138 A9 -0.00132 -0.07349 0.05372 0.27100 A10 -0.00016 -0.09888 0.49787 0.04826 0.78100 A11 0.00018 -0.00911 0.00751 -0.01302 -0.00932 A12 -0.00131 0.04702 0.04013 0.00796 0.05833 A13 0.00000 0.00644 -0.00672 0.00031 -0.00015 A14 -0.00026 -0.00349 0.01646 0.00013 0.01034 D1 0.00016 -0.00820 0.06528 0.00392 -0.01494 D2 0.00042 0.00672 -0.05641 -0.00415 0.01509 D3 0.00090 -0.00313 0.04483 0.00073 0.04058 D4 -0.01008 0.00017 -0.00952 -0.03320 -0.01701 D5 -0.00634 0.00036 -0.00951 0.00072 -0.00323 D6 -0.00183 -0.02656 0.03181 0.09009 -0.10689 D7 -0.00068 0.02591 0.15789 -0.06167 0.25043 D8 0.00057 -0.13739 0.14554 -0.01215 -0.06894 D9 0.00047 0.15628 -0.24492 0.07393 -0.08904 D10 0.00003 -0.00385 0.00685 -0.00488 0.00720 D11 -0.00024 -0.00897 0.18018 -0.00095 0.17320 D12 0.00030 -0.00536 0.00445 0.00247 0.01778 D13 0.00009 -0.00399 0.03765 0.00309 0.03931 A11 A12 A13 A14 D1 A11 0.29679 A12 0.15317 0.40441 A13 0.00323 0.02535 0.27209 A14 -0.01824 -0.01331 0.11927 0.27673 D1 -0.00148 -0.00061 -0.00026 0.00043 0.15481 D2 0.00131 0.00036 0.00034 -0.00002 -0.12665 D3 -0.00002 -0.00106 -0.00015 -0.00021 -0.00997 D4 0.00026 0.00174 0.00031 0.00030 -0.07636 D5 0.00010 -0.00088 0.00040 0.00027 0.01725 D6 -0.00667 0.03480 0.00642 0.00043 -0.00039 D7 0.00569 -0.02260 -0.00783 0.00095 0.07862 D8 0.01619 -0.00064 0.00037 0.00134 0.00148 D9 -0.02343 0.02843 0.00154 -0.00044 0.00071 D10 0.01337 0.01420 0.00022 0.00032 -0.00020 D11 -0.00786 0.05399 -0.00220 0.01223 0.00186 D12 0.00348 0.00057 -0.00362 -0.00043 -0.00080 D13 0.00468 0.01501 0.00052 0.00387 -0.00112 D2 D3 D4 D5 D6 D2 0.12623 D3 0.00002 0.13886 D4 0.05710 -0.13209 0.40795 D5 -0.00016 0.04889 -0.06921 0.09557 D6 0.00029 -0.00024 0.00069 0.00076 0.49979 D7 -0.07791 0.04445 -0.27214 -0.00273 -0.50348 D8 -0.00140 -0.00043 -0.00111 0.00000 0.15704 D9 -0.00063 0.01372 -0.01663 -0.00104 0.18057 D10 0.00025 -0.00071 0.00149 -0.00064 -0.00132 D11 -0.00140 0.01648 -0.01696 -0.00198 0.00256 D12 0.00119 -0.00029 0.00146 -0.00018 -0.00618 D13 0.00100 -0.00048 0.00112 0.00060 -0.00219 D7 D8 D9 D10 D11 D7 0.88511 D8 -0.15479 0.24092 D9 -0.15992 -0.12505 0.28590 D10 0.00301 0.00193 -0.00156 0.10272 D11 0.07695 0.00508 0.01494 -0.09693 0.22532 D12 0.00501 -0.00203 -0.00156 -0.03219 0.03248 D13 0.01437 -0.00097 0.01092 -0.04256 0.07948 D12 D13 D12 0.08958 D13 -0.01479 0.09965 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 104.88614 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68789 0.00006 -0.00053 0.00154 0.00101 4.68889 B2 2.03166 -0.00083 0.00051 -0.00248 -0.00197 2.02969 B3 2.04799 -0.00012 0.00009 -0.00038 -0.00029 2.04770 B4 2.04817 0.00004 -0.00006 0.00020 0.00014 2.04831 B5 2.02387 0.00023 -0.00020 0.00077 0.00057 2.02444 B6 2.48866 0.00003 0.00002 0.00002 0.00004 2.48870 B7 2.03461 -0.00060 0.00039 -0.00180 -0.00141 2.03320 B8 4.12624 0.00012 0.00047 -0.00117 -0.00070 4.12554 B9 2.98218 -0.00006 0.00071 -0.00195 -0.00124 2.98095 B10 2.04823 -0.00022 0.00016 -0.00068 -0.00052 2.04771 B11 2.84344 0.00000 -0.00017 0.00050 0.00034 2.84377 B12 2.03471 -0.00063 0.00042 -0.00192 -0.00151 2.03320 B13 2.48867 0.00003 0.00002 0.00000 0.00002 2.48869 B14 2.03109 -0.00060 0.00039 -0.00179 -0.00140 2.02970 B15 2.02389 0.00022 -0.00019 0.00075 0.00055 2.02444 A1 2.65642 0.00002 0.00000 0.00003 0.00003 2.65645 A2 1.56104 0.00001 0.00041 -0.00114 -0.00073 1.56031 A3 2.35972 -0.00001 0.00083 -0.00232 -0.00149 2.35824 A4 1.59820 -0.00002 0.00002 -0.00011 -0.00009 1.59810 A5 0.53399 -0.00001 0.00015 -0.00041 -0.00026 0.53373 A6 2.09243 -0.00001 0.00002 -0.00008 -0.00005 2.09237 A7 2.39891 0.00012 -0.00051 0.00144 0.00093 2.39984 A8 1.90997 -0.00004 -0.00041 0.00111 0.00070 1.91068 A9 1.89404 0.00001 -0.00012 0.00037 0.00025 1.89429 A10 1.90995 0.00002 -0.00041 0.00113 0.00072 1.91067 A11 2.03630 0.00002 0.00008 -0.00019 -0.00011 2.03619 A12 2.14587 0.00001 -0.00030 0.00080 0.00050 2.14636 A13 2.13041 0.00001 0.00005 -0.00012 -0.00007 2.13034 A14 2.12820 -0.00002 0.00005 -0.00017 -0.00012 2.12808 D1 2.76230 -0.00001 0.00162 -0.00440 -0.00277 2.75953 D2 0.74653 -0.00001 0.00063 -0.00164 -0.00101 0.74552 D3 -0.50232 -0.00003 0.00040 -0.00106 -0.00066 -0.50298 D4 2.52445 0.00001 -0.00126 0.00354 0.00228 2.52673 D5 2.99667 0.00001 -0.00167 0.00461 0.00295 2.99961 D6 1.40843 -0.00001 -0.00236 0.00668 0.00432 1.41275 D7 1.42015 0.00001 -0.00176 0.00495 0.00320 1.42335 D8 1.10997 0.00002 0.00085 -0.00246 -0.00161 1.10836 D9 -1.00142 0.00003 0.00097 -0.00284 -0.00187 -1.00329 D10 -1.58085 0.00000 -0.00014 0.00049 0.00035 -1.58050 D11 1.42016 0.00001 -0.00176 0.00497 0.00321 1.42337 D12 -3.01162 -0.00002 0.00156 -0.00431 -0.00275 -3.01437 D13 0.13536 -0.00002 0.00196 -0.00545 -0.00349 0.13186 Item Value Threshold Pt 42 Converged? Maximum Force 0.000827 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.004321 0.001800 NO RMS Displacement 0.001600 0.001200 NO Predicted change in energy=-5.976581D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.481255( 1) 3 3 H 2 1.074063( 2) 1 152.204( 16) 4 4 H 1 1.083595( 3) 2 89.399( 17) 3 158.110( 30) 0 5 5 H 1 1.083917( 4) 2 135.117( 18) 3 42.715( 31) 0 6 6 H 2 1.071288( 5) 1 91.565( 19) 4 -28.819( 32) 0 7 7 C 2 1.316961( 6) 1 30.580( 20) 4 144.771( 33) 0 8 8 H 7 1.075925( 7) 2 119.884( 21) 1 171.865( 34) 0 9 9 H 1 2.183140( 8) 7 137.501( 22) 2 80.944( 35) 0 10 10 C 1 1.577449( 9) 7 109.474( 23) 2 81.552( 36) 0 11 11 H 10 1.083603( 10) 1 108.535( 24) 7 63.504( 37) 0 12 12 C 10 1.504860( 11) 1 109.473( 25) 7 -57.484( 38) 0 13 13 H 12 1.075923( 12) 10 116.665( 26) 1 -90.556( 39) 0 14 14 C 12 1.316959( 13) 10 122.978( 27) 1 81.553( 40) 0 15 15 H 14 1.074070( 14) 12 122.059( 28) 10 -172.711( 41) 0 16 16 H 14 1.071288( 15) 12 121.930( 29) 10 7.555( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.481255 3 1 0 0.500869 0.000000 3.431382 4 1 0 -1.005411 -0.403977 0.011360 5 1 0 0.561983 -0.518858 -0.768008 6 1 0 -1.063069 0.129178 2.510506 7 6 0 0.651925 -0.154570 1.347461 8 1 0 1.721339 -0.272465 1.355757 9 1 0 -0.563538 1.630502 -1.337905 10 6 0 -0.078800 1.530541 -0.373603 11 1 0 0.930100 1.915626 -0.463193 12 6 0 -0.838496 2.269291 0.694907 13 1 0 -1.902201 2.356210 0.558566 14 6 0 -0.287451 2.662048 1.824717 15 1 0 -0.866230 3.085206 2.624454 16 1 0 0.766551 2.582044 1.998893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.481255 0.000000 3 H 3.467745 1.074063 0.000000 4 H 1.083595 2.697115 3.758806 0.000000 5 H 1.083917 3.338076 4.231764 1.754234 0.000000 6 H 2.729366 1.071288 1.819506 2.556033 3.716100 7 C 1.504842 1.316961 2.095098 2.143392 2.148489 8 H 2.208013 2.074606 2.423222 3.043001 2.432117 9 H 2.183140 4.190715 5.151466 2.480902 2.492254 10 C 1.577449 3.240213 4.142039 2.179257 2.183161 11 H 2.179279 3.633797 4.361373 3.058097 2.480954 12 C 2.517073 3.007291 3.798931 2.764319 3.446047 13 H 3.079300 3.587036 4.424878 2.953354 4.012233 14 C 3.240173 2.756841 3.207697 3.633764 4.190695 15 H 4.142054 3.207703 3.469667 4.361425 5.151492 16 H 3.354120 2.736279 2.964720 4.000807 4.160911 6 7 8 9 10 6 H 0.000000 7 C 2.091504 0.000000 8 H 3.041001 1.075925 0.000000 9 H 4.160981 3.446016 4.012201 0.000000 10 C 3.354204 2.517066 3.079288 1.083901 0.000000 11 H 4.000875 2.764337 2.953367 1.754244 1.083603 12 C 2.815478 2.919296 3.667425 2.148483 1.504860 13 H 3.077967 3.667415 4.547030 2.432133 2.208044 14 C 2.736297 3.007248 3.586994 3.338037 2.481221 15 H 2.964765 3.798902 4.424824 4.231793 3.467762 16 H 3.102548 2.815415 3.077900 3.716018 2.729288 11 12 13 14 15 11 H 0.000000 12 C 2.143410 0.000000 13 H 3.043030 1.075923 0.000000 14 C 2.697055 1.316959 2.074631 0.000000 15 H 3.758761 2.095146 2.423337 1.074070 0.000000 16 H 2.555920 2.091499 3.041016 1.071288 1.819471 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2036 C2-C1-H4= 89.3993 C2-C1-H5=135.117 H4-C1-H5=108.0612 C1-C2-H6= 91.5646 H3-C2-H6=116.0146 C1-C2-C7= 30.5803 H3-C2-C7=122.0549 H6-C2-C7=121.93 C2-C7-H8=119.8842 C2-C1-H9=127.7948 H4-C1-H9= 92.5996 H5-C1-H9= 93.2748 C2-C1-C10=103.7001 H4-C1-C10=108.5335 H5-C1-C10=108.8166 H9-C1-C10= 28.0313 C1-C10-H11=108.5346 C1-C10-C12=109.4731 H11-C10-C12=110.7489 C10-C12-H13=116.6652 C10-C12-C14=122.9776 H13-C12-C14=119.887 C12-C14-H15=122.0593 C12-C14-H16=121.9298 H15-C14-H16=116.0104 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759785 1.217035 0.211496 2 6 0 -1.346165 -1.192430 0.296701 3 1 0 -1.728825 -2.093375 -0.145432 4 1 0 -0.816306 1.257332 1.292864 5 1 0 -1.232511 2.109014 -0.183194 6 1 0 -0.898763 -1.297213 1.264435 7 6 0 -1.426076 -0.026905 -0.311207 8 1 0 -1.873985 0.039042 -1.287241 9 1 0 1.232666 2.108908 0.183179 10 6 0 0.759889 1.216975 -0.211510 11 1 0 0.816435 1.257232 -1.292888 12 6 0 1.426089 -0.027015 0.311244 13 1 0 1.873990 0.038901 1.287282 14 6 0 1.346054 -1.192508 -0.296703 15 1 0 1.728640 -2.093550 0.145313 16 1 0 0.898629 -1.297207 -1.264436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6108241 3.5882452 2.3036833 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6870355180 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.677054956 A.U. after 13 cycles Convg = 0.2163D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.08D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001055338 0.001161855 0.001172551 2 6 0.003129144 -0.012488307 0.002416585 3 1 0.000374357 -0.001862988 0.000110424 4 1 -0.000121338 0.000198115 0.000234930 5 1 -0.000269975 -0.000006094 0.000023573 6 1 0.000267944 -0.000792732 0.000411528 7 6 0.000982255 -0.002928557 0.000136723 8 1 0.000038318 -0.000420946 -0.000212447 9 1 0.000265170 0.000023474 0.000029655 10 6 0.000927409 -0.000475201 0.001669490 11 1 0.000090036 -0.000069554 0.000308369 12 6 -0.000917708 0.002641638 -0.001300727 13 1 -0.000010848 0.000278510 -0.000383027 14 6 -0.003065845 0.012159577 -0.003803631 15 1 -0.000349759 0.001694688 -0.000790747 16 1 -0.000283823 0.000886522 -0.000023250 ------------------------------------------------------------------- Cartesian Forces: Max 0.012488307 RMS 0.002813233 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009364( 1) 3 H 2 0.000272( 2) 1 -0.000568( 16) 4 H 1 0.000041( 3) 2 -0.000480( 17) 3 -0.002034( 30) 0 5 H 1 -0.000154( 4) 2 0.000248( 18) 3 0.000271( 31) 0 6 H 2 -0.000350( 5) 1 0.000853( 19) 4 0.001527( 32) 0 7 C 2 -0.011286( 6) 1 -0.016527( 20) 4 0.000976( 33) 0 8 H 7 0.000083( 7) 2 0.000493( 21) 1 0.000701( 34) 0 9 H 1 -0.000069( 8) 7 -0.000538( 22) 2 0.000623( 35) 0 10 C 1 0.017812( 9) 7 0.075861( 23) 2 0.027864( 36) 0 11 H 10 0.000034( 10) 1 -0.000336( 24) 7 -0.000549( 37) 0 12 C 10 0.006532( 11) 1 0.075232( 25) 7 -0.018561( 38) 0 13 H 12 0.000082( 12) 10 -0.000379( 26) 1 -0.000777( 39) 0 14 C 12 -0.001113( 13) 10 0.021265( 27) 1 0.030106( 40) 0 15 H 14 0.000267( 14) 12 -0.001105( 28) 10 -0.003102( 41) 0 16 H 14 -0.000349( 15) 12 0.000740( 29) 10 0.001343( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.075860883 RMS 0.018751869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 35 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28461 B2 0.00100 0.39516 B3 0.00150 -0.00009 0.37177 B4 0.00692 0.00028 0.00406 0.37138 B5 -0.00183 0.00327 0.00067 -0.00015 0.40253 B6 -0.18110 0.00370 0.00426 -0.00721 0.00884 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00083 0.00010 0.00043 0.00059 0.00010 B9 0.02831 0.00051 0.00577 0.00503 -0.00302 B10 0.00002 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00517 0.00008 0.00020 -0.00066 0.00065 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00318 -0.00018 0.00035 -0.00008 0.00157 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00068 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00879 0.00080 0.00093 0.00108 -0.02134 A2 0.00960 -0.00093 -0.00365 -0.01615 0.00222 A3 0.07957 0.00214 -0.00683 0.00072 -0.00016 A4 0.00001 -0.02263 0.00137 -0.00060 -0.00061 A5 0.42578 -0.03502 0.02892 -0.00784 0.03621 A6 -0.00665 -0.00181 -0.00398 0.00117 0.00528 A7 -0.00692 -0.00027 0.00304 0.00284 -0.00052 A8 0.07027 0.00165 -0.01159 -0.01221 -0.00736 A9 -0.00197 0.00014 0.00398 -0.00065 -0.00024 A10 0.02757 0.00196 -0.00311 0.00572 -0.01144 A11 0.00020 0.00013 0.00110 -0.00012 0.00004 A12 -0.00065 0.00057 -0.00002 0.00035 0.00079 A13 0.00016 -0.00005 0.00006 0.00003 -0.00011 A14 0.00030 -0.00022 -0.00023 0.00004 -0.00010 D1 -0.00359 0.00037 0.01380 0.00396 -0.00210 D2 0.00450 -0.00009 -0.01457 -0.00415 0.00040 D3 0.00964 0.00160 -0.00218 -0.00054 -0.00710 D4 -0.00489 -0.00208 -0.00763 0.01109 0.01014 D5 -0.00307 -0.00036 -0.00016 0.00058 0.00074 D6 -0.00010 -0.00006 -0.00063 -0.00002 -0.00016 D7 0.04451 0.00186 0.01333 -0.01425 -0.01445 D8 -0.00148 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00076 0.00068 -0.00158 0.00062 -0.00442 D10 0.00044 0.00014 -0.00057 0.00025 -0.00049 D11 0.00081 0.00082 -0.00098 -0.00033 -0.00299 D12 -0.00044 -0.00015 0.00001 0.00039 -0.00058 D13 0.00059 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85546 B7 0.01249 0.38851 B8 -0.00006 0.00037 0.22504 B9 -0.02928 0.00033 -0.10913 0.34006 B10 0.00053 0.00040 -0.00040 0.00913 0.37175 B11 0.00708 -0.00019 -0.00547 0.03949 0.00497 B12 -0.00012 -0.00005 0.00090 0.00036 -0.00028 B13 -0.00205 -0.00003 -0.00041 -0.00522 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00104 0.00006 0.00006 -0.00307 0.00067 A1 0.02904 -0.00217 0.00010 -0.00043 0.00006 A2 0.02768 0.00451 0.00046 -0.01023 -0.00033 A3 -0.09248 -0.00109 0.00198 -0.03042 0.00005 A4 0.04078 0.00535 0.00011 0.00453 -0.00022 A5 -0.14359 0.05035 0.00012 0.01925 0.00167 A6 0.01382 0.00450 -0.00040 0.00021 -0.00100 A7 0.00146 -0.00112 0.63444 -0.19748 0.02541 A8 -0.06720 0.00255 -0.61672 0.31813 -0.03054 A9 0.00022 0.00091 0.00359 0.03105 -0.00297 A10 -0.02991 -0.00013 0.00680 0.16705 -0.00882 A11 0.00010 0.00001 0.00054 -0.00118 0.00392 A12 0.00115 0.00061 -0.00255 0.03928 -0.00482 A13 -0.00033 0.00024 -0.00002 0.00093 0.00069 A14 -0.00080 0.00029 0.00003 0.00357 0.00152 D1 0.00342 0.00040 0.00228 -0.02176 0.00048 D2 -0.00127 -0.00066 -0.00166 0.02263 -0.00047 D3 -0.01035 -0.00081 0.00100 0.00831 0.00013 D4 0.02177 0.00161 0.00006 -0.03260 -0.00463 D5 0.00155 0.00258 -0.00042 -0.00014 0.00067 D6 -0.00011 0.00041 -0.01836 0.01258 -0.02661 D7 -0.04614 -0.00075 0.01796 0.04229 0.02921 D8 0.00079 0.00003 0.00747 -0.02212 -0.00429 D9 0.01088 0.00013 -0.01271 -0.00501 -0.01450 D10 -0.00074 0.00008 -0.00014 0.00031 0.00064 D11 -0.00014 0.00054 -0.00047 0.05056 -0.00064 D12 0.00101 0.00006 0.00054 0.00184 -0.00149 D13 -0.00086 0.00034 0.00022 0.00772 -0.00177 B11 B12 B13 B14 B15 B11 0.31649 B12 0.00464 0.38851 B13 0.01710 0.00742 0.73099 B14 -0.00046 0.00126 0.00610 0.39515 B15 -0.00002 -0.00014 0.00541 0.00327 0.40253 A1 0.00012 0.00022 -0.00019 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00098 -0.00007 -0.00004 A3 -0.00262 -0.00044 -0.00164 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00073 -0.00020 -0.00009 A5 -0.00872 -0.00124 0.00576 -0.00058 0.00036 A6 0.00020 -0.00002 -0.00072 -0.00015 0.00003 A7 0.05269 0.00317 0.00634 0.00317 -0.00118 A8 -0.03356 -0.00419 -0.00759 -0.00141 -0.01036 A9 -0.02707 -0.00227 0.00316 0.00033 -0.00146 A10 0.00867 -0.00041 -0.01197 0.00056 -0.00895 A11 0.03548 -0.00407 -0.04246 0.00174 -0.00512 A12 0.06174 -0.02507 0.00472 0.00817 -0.01500 A13 0.00534 -0.00223 0.04020 0.00088 -0.02164 A14 -0.00129 0.00539 0.04167 -0.02269 -0.00014 D1 -0.00188 -0.00056 -0.00077 -0.00018 -0.00043 D2 0.00176 0.00061 0.00100 0.00010 0.00010 D3 0.00103 0.00039 -0.00086 0.00038 0.00029 D4 0.00477 -0.00072 0.00105 -0.00032 0.00040 D5 -0.00044 -0.00008 0.00048 -0.00012 0.00048 D6 0.04808 -0.00200 0.00986 0.00192 0.00040 D7 -0.05503 0.00249 -0.00914 -0.00104 -0.00432 D8 0.03471 0.00386 -0.00158 -0.00083 0.00182 D9 -0.00165 -0.00533 0.01731 0.00289 -0.00596 D10 0.00620 -0.00317 -0.00292 0.00058 -0.00138 D11 0.01955 0.00213 0.01118 0.00078 -0.01240 D12 0.00124 -0.00022 0.00020 0.00041 -0.00055 D13 0.00695 -0.00038 0.00100 0.00007 -0.00605 A1 A2 A3 A4 A5 A1 0.26983 A2 0.00074 0.27410 A3 0.00581 0.03309 0.28000 A4 0.11812 0.00120 -0.00091 0.27659 A5 -0.17356 0.19714 -0.07498 0.14745 2.49925 A6 -0.00345 -0.02005 0.00653 0.01814 -0.27386 A7 -0.00066 -0.00026 -0.00775 -0.00018 -0.01223 A8 0.00069 0.02802 0.07620 0.01283 0.02800 A9 0.00018 -0.00789 0.00634 -0.00045 -0.01145 A10 0.00004 0.00736 -0.02332 0.01528 -0.06487 A11 0.00012 -0.00092 0.00013 0.00030 -0.00298 A12 0.00103 -0.00098 -0.00252 0.00002 -0.00916 A13 0.00042 -0.00004 -0.00063 -0.00007 -0.00152 A14 -0.00018 -0.00002 -0.00010 -0.00050 0.00060 D1 0.00397 -0.07874 -0.00374 0.00605 -0.01671 D2 0.00134 0.07730 0.00126 0.00080 0.00404 D3 -0.00460 -0.00215 -0.00277 -0.00580 -0.00113 D4 0.00054 0.09281 -0.02661 -0.00093 0.11321 D5 -0.00497 -0.00074 0.00074 0.00088 0.00874 D6 -0.00011 -0.00215 0.00199 -0.00014 0.00371 D7 -0.00212 -0.02194 0.09400 0.01498 -0.07564 D8 -0.00004 0.00272 -0.00008 -0.00017 -0.00047 D9 -0.00273 0.00428 -0.00476 0.00153 0.00378 D10 -0.00043 0.00007 -0.00092 -0.00030 -0.00029 D11 -0.00067 0.00009 -0.00069 0.00312 -0.01564 D12 -0.00003 0.00024 -0.00185 0.00074 0.00109 D13 -0.00010 -0.00052 -0.00164 -0.00025 0.00329 A6 A7 A8 A9 A10 A6 0.29796 A7 0.00216 3.56914 A8 -0.00215 -3.61064 4.43455 A9 -0.00132 -0.07381 0.05394 0.27116 A10 -0.00012 -0.09860 0.48841 0.04839 0.77111 A11 0.00018 -0.00908 0.00748 -0.01303 -0.00933 A12 -0.00129 0.04682 0.03860 0.00797 0.05711 A13 -0.00001 0.00641 -0.00675 0.00031 -0.00021 A14 -0.00026 -0.00350 0.01627 0.00013 0.01019 D1 0.00013 -0.00820 0.06528 0.00391 -0.01496 D2 0.00043 0.00672 -0.05635 -0.00414 0.01512 D3 0.00089 -0.00313 0.04379 0.00072 0.03935 D4 -0.01000 0.00019 -0.00852 -0.03318 -0.01580 D5 -0.00613 0.00036 -0.00940 0.00073 -0.00314 D6 -0.00182 -0.02249 0.02715 0.08986 -0.10688 D7 -0.00068 0.02184 0.15787 -0.06143 0.24595 D8 0.00057 -0.13797 0.14588 -0.01219 -0.06903 D9 0.00046 0.15574 -0.24434 0.07398 -0.08875 D10 0.00003 -0.00382 0.00672 -0.00485 0.00709 D11 -0.00023 -0.00890 0.17575 -0.00091 0.16868 D12 0.00029 -0.00539 0.00450 0.00246 0.01791 D13 0.00009 -0.00400 0.03660 0.00307 0.03840 A11 A12 A13 A14 D1 A11 0.29692 A12 0.15329 0.40411 A13 0.00325 0.02530 0.27216 A14 -0.01824 -0.01337 0.11926 0.27677 D1 -0.00148 -0.00062 -0.00027 0.00042 0.15521 D2 0.00131 0.00037 0.00034 -0.00002 -0.12707 D3 -0.00002 -0.00106 -0.00015 -0.00022 -0.00997 D4 0.00026 0.00174 0.00031 0.00031 -0.07642 D5 0.00010 -0.00085 0.00040 0.00028 0.01726 D6 -0.00667 0.03475 0.00641 0.00042 -0.00040 D7 0.00569 -0.02288 -0.00784 0.00090 0.07864 D8 0.01619 -0.00065 0.00037 0.00134 0.00147 D9 -0.02342 0.02811 0.00155 -0.00051 0.00071 D10 0.01317 0.01394 0.00022 0.00031 -0.00019 D11 -0.00766 0.05273 -0.00224 0.01204 0.00185 D12 0.00341 0.00069 -0.00350 -0.00038 -0.00081 D13 0.00459 0.01467 0.00040 0.00375 -0.00112 D2 D3 D4 D5 D6 D2 0.12664 D3 0.00001 0.13841 D4 0.05720 -0.13161 0.40727 D5 -0.00015 0.04894 -0.06927 0.09565 D6 0.00029 -0.00025 0.00071 0.00077 0.49901 D7 -0.07793 0.04325 -0.27094 -0.00267 -0.50268 D8 -0.00140 -0.00043 -0.00113 0.00001 0.15660 D9 -0.00065 0.01327 -0.01616 -0.00103 0.18060 D10 0.00024 -0.00071 0.00149 -0.00063 -0.00131 D11 -0.00139 0.01596 -0.01644 -0.00193 0.00259 D12 0.00119 -0.00029 0.00148 -0.00017 -0.00620 D13 0.00100 -0.00047 0.00112 0.00060 -0.00221 D7 D8 D9 D10 D11 D7 0.88085 D8 -0.15435 0.24088 D9 -0.16098 -0.12504 0.28575 D10 0.00293 0.00190 -0.00152 0.10280 D11 0.07461 0.00504 0.01398 -0.09712 0.22207 D12 0.00502 -0.00203 -0.00163 -0.03222 0.03252 D13 0.01393 -0.00098 0.01053 -0.04261 0.07848 D12 D13 D12 0.08955 D13 -0.01481 0.09934 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 86.77993 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68889 0.00000 -0.00136 -0.00539 -0.00676 4.68213 B2 2.02969 0.00006 0.00024 0.05232 0.05255 2.08224 B3 2.04770 0.00001 0.00008 0.00789 0.00797 2.05567 B4 2.04831 0.00000 -0.00011 -0.00238 -0.00249 2.04582 B5 2.02444 0.00000 -0.00025 -0.01349 -0.01374 2.01070 B6 2.48870 -0.00002 0.00010 -0.00237 -0.00227 2.48642 B7 2.03320 0.00004 0.00025 0.03759 0.03784 2.07104 B8 4.12554 0.00000 0.00142 -0.00540 -0.00398 4.12155 B9 2.98095 -0.00002 0.00189 0.00411 0.00600 2.98694 B10 2.04771 0.00001 0.00013 0.01387 0.01401 2.06172 B11 2.84377 -0.00001 -0.00045 -0.00097 -0.00142 2.84236 B12 2.03320 0.00004 0.00026 0.04016 0.04041 2.07361 B13 2.48869 -0.00002 0.00010 -0.00187 -0.00177 2.48692 B14 2.02970 0.00003 0.00025 0.03707 0.03732 2.06702 B15 2.02444 0.00000 -0.00025 -0.01295 -0.01320 2.01124 A1 2.65645 0.00001 0.00003 -0.00148 -0.00145 2.65500 A2 1.56031 0.00000 0.00116 -0.00083 0.00033 1.56064 A3 2.35824 0.00000 0.00229 0.00131 0.00360 2.36183 A4 1.59810 0.00000 0.00001 0.00205 0.00205 1.60016 A5 0.53373 -0.00001 0.00040 0.00111 0.00150 0.53523 A6 2.09237 0.00000 0.00003 0.00148 0.00152 2.09389 A7 2.39984 0.00000 -0.00137 -0.00284 -0.00420 2.39563 A8 1.91068 0.00002 -0.00112 -0.00063 -0.00174 1.90893 A9 1.89429 -0.00001 -0.00034 -0.00022 -0.00057 1.89372 A10 1.91067 0.00001 -0.00112 -0.00099 -0.00211 1.90856 A11 2.03619 -0.00001 0.00025 -0.00065 -0.00040 2.03579 A12 2.14636 0.00002 -0.00082 -0.00114 -0.00197 2.14440 A13 2.13034 0.00001 0.00015 -0.00080 -0.00066 2.12968 A14 2.12808 -0.00001 0.00009 0.00206 0.00215 2.13023 D1 2.75953 -0.00001 0.00434 0.00820 0.01254 2.77207 D2 0.74552 -0.00001 0.00160 0.00737 0.00897 0.75449 D3 -0.50298 0.00000 0.00098 0.00603 0.00701 -0.49597 D4 2.52673 0.00000 -0.00356 0.00210 -0.00146 2.52527 D5 2.99961 0.00000 -0.00458 -0.00303 -0.00761 2.99201 D6 1.41275 -0.00002 -0.00669 0.00480 -0.00189 1.41085 D7 1.42335 -0.00002 -0.00494 0.00156 -0.00338 1.41997 D8 1.10836 0.00001 0.00246 -0.00458 -0.00212 1.10625 D9 -1.00329 0.00006 0.00278 -0.00354 -0.00077 -1.00406 D10 -1.58050 -0.00001 -0.00048 0.00408 0.00360 -1.57690 D11 1.42337 -0.00002 -0.00494 0.00116 -0.00378 1.41959 D12 -3.01437 -0.00001 0.00427 0.00321 0.00749 -3.00689 D13 0.13186 0.00000 0.00537 0.00478 0.01015 0.14201 Item Value Threshold Pt 42 Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.052554 0.001800 NO RMS Displacement 0.014284 0.001200 NO Predicted change in energy=-1.576959D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.477678( 1) 3 3 H 2 1.101874( 2) 1 152.121( 16) 4 4 H 1 1.087814( 3) 2 89.418( 17) 3 158.828( 30) 0 5 5 H 1 1.082600( 4) 2 135.323( 18) 3 43.229( 31) 0 6 6 H 2 1.064017( 5) 1 91.682( 19) 4 -28.417( 32) 0 7 7 C 2 1.315757( 6) 1 30.666( 20) 4 144.688( 33) 0 8 8 H 7 1.095950( 7) 2 119.971( 21) 1 171.429( 34) 0 9 9 H 1 2.181032( 8) 7 137.260( 22) 2 80.836( 35) 0 10 10 C 1 1.580623( 9) 7 109.374( 23) 2 81.358( 36) 0 11 11 H 10 1.091017( 10) 1 108.502( 24) 7 63.383( 37) 0 12 12 C 10 1.504110( 11) 1 109.352( 25) 7 -57.528( 38) 0 13 13 H 12 1.097309( 12) 10 116.642( 26) 1 -90.350( 39) 0 14 14 C 12 1.316022( 13) 10 122.865( 27) 1 81.336( 40) 0 15 15 H 14 1.093822( 14) 12 122.022( 28) 10 -172.282( 41) 0 16 16 H 14 1.064301( 15) 12 122.053( 29) 10 8.137( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.477678 3 1 0 0.515250 0.000000 3.451661 4 1 0 -1.014334 -0.392864 0.011050 5 1 0 0.554616 -0.521348 -0.769818 6 1 0 -1.055067 0.134129 2.508913 7 6 0 0.650755 -0.163947 1.345928 8 1 0 1.739140 -0.292241 1.353822 9 1 0 -0.540683 1.643199 -1.328331 10 6 0 -0.061161 1.535665 -0.369270 11 1 0 0.959288 1.911674 -0.456563 12 6 0 -0.812494 2.276514 0.702640 13 1 0 -1.896841 2.374025 0.565643 14 6 0 -0.256397 2.652715 1.834516 15 1 0 -0.841332 3.079331 2.654452 16 1 0 0.790535 2.566532 2.005521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.477678 0.000000 3 H 3.489906 1.101874 0.000000 4 H 1.087814 2.695825 3.785733 0.000000 5 H 1.082600 3.335511 4.253732 1.757233 0.000000 6 H 2.725032 1.064017 1.836481 2.553175 3.710903 7 C 1.503956 1.315757 2.116447 2.146352 2.147873 8 H 2.223252 2.091188 2.446270 3.065092 2.442424 9 H 2.181032 4.180687 5.163663 2.482708 2.489353 10 C 1.580623 3.235293 4.158128 2.184584 2.184244 11 H 2.187048 3.631047 4.373314 3.069974 2.486259 12 C 2.517213 2.998904 3.808220 2.764889 3.444583 13 H 3.090947 3.590248 4.447840 2.956698 4.021975 14 C 3.235442 2.741586 3.201171 3.629745 4.185089 15 H 4.151654 3.197087 3.458054 4.367338 5.161316 16 H 3.351738 2.726713 2.958748 3.999187 4.158506 6 7 8 9 10 6 H 0.000000 7 C 2.085955 0.000000 8 H 3.053461 1.095950 0.000000 9 H 4.155276 3.440488 4.017146 0.000000 10 C 3.352028 2.517421 3.090530 1.077637 0.000000 11 H 4.001417 2.766292 2.956841 1.755554 1.091017 12 C 2.812699 2.917321 3.678774 2.144716 1.504110 13 H 3.082534 3.679727 4.577179 2.441394 2.224102 14 C 2.726896 2.999204 3.589708 3.332197 2.478425 15 H 2.956531 3.802290 4.440492 4.244458 3.483456 16 H 3.094549 2.812493 3.081744 3.706650 2.725382 11 12 13 14 15 11 H 0.000000 12 C 2.148503 0.000000 13 H 3.068574 1.097309 0.000000 14 C 2.697419 1.316022 2.092550 0.000000 15 H 3.779427 2.110668 2.444316 1.093822 0.000000 16 H 2.553267 2.085980 3.054882 1.064301 1.829498 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.1205 C2-C1-H4= 89.418 C2-C1-H5=135.3231 H4-C1-H5=108.1195 C1-C2-H6= 91.6822 H3-C2-H6=115.9592 C1-C2-C7= 30.6665 H3-C2-C7=121.9407 H6-C2-C7=122.0989 C2-C7-H8=119.9711 C2-C1-H9=127.5199 H4-C1-H9= 92.7009 H5-C1-H9= 93.2528 C2-C1-C10=103.5105 H4-C1-C10=108.4919 H5-C1-C10=108.758 H9-C1-C10= 27.8893 C1-C10-H11=108.5021 C1-C10-C12=109.3523 H11-C10-C12=110.7614 C10-C12-H13=116.6421 C10-C12-C14=122.8649 H13-C12-C14=119.9698 C12-C14-H15=122.0218 C12-C14-H16=122.0532 H15-C14-H16=115.9238 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760002 1.217855 -0.214633 2 6 0 1.338229 -1.189923 -0.299154 3 1 0 1.724304 -2.115491 0.157351 4 1 0 0.812344 1.257171 -1.300475 5 1 0 1.232073 2.109616 0.177710 6 1 0 0.896700 -1.294313 -1.261593 7 6 0 1.425838 -0.025568 0.307327 8 1 0 1.881385 0.040795 1.301902 9 1 0 -1.232079 2.104980 -0.175579 10 6 0 -0.761321 1.217445 0.214255 11 1 0 -0.814027 1.256386 1.303302 12 6 0 -1.425947 -0.026875 -0.307556 13 1 0 -1.881988 0.039539 -1.303398 14 6 0 -1.337397 -1.191623 0.298609 15 1 0 -1.719745 -2.111312 -0.153529 16 1 0 -0.895396 -1.295238 1.261228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6026173 3.5987149 2.3083748 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5053108708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.675070069 A.U. after 13 cycles Convg = 0.4429D-08 -V/T = 2.0019 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.83D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003505959 0.001482642 0.001138569 2 6 0.016960939 -0.013636073 0.020117179 3 1 -0.008616596 -0.001978992 -0.016670769 4 1 0.002600841 0.001295446 0.000178692 5 1 0.000044617 -0.000472006 -0.000550342 6 1 -0.005055742 0.000100894 0.000817707 7 6 0.014926592 -0.004438498 -0.000727837 8 1 -0.013823797 0.001263198 -0.000242892 9 1 -0.001602452 0.000494545 -0.003812574 10 6 0.006899378 -0.000246383 0.004887705 11 1 -0.004598337 -0.001908557 0.000786434 12 6 -0.015306956 0.003442212 -0.003767683 13 1 0.014588792 -0.001012849 0.001585297 14 6 -0.015383230 0.018885239 0.006511293 15 1 0.007024637 -0.003599033 -0.011231557 16 1 0.004847273 0.000328214 0.000980778 ------------------------------------------------------------------- Cartesian Forces: Max 0.020117179 RMS 0.008114976 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009934( 1) 3 H 2 -0.018765( 2) 1 -0.000373( 16) 4 H 1 -0.002891( 3) 2 -0.000428( 17) 3 -0.002378( 30) 0 5 H 1 0.000642( 4) 2 0.000274( 18) 3 0.000451( 31) 0 6 H 2 0.005050( 5) 1 0.001347( 19) 4 0.001080( 32) 0 7 C 2 -0.010728( 6) 1 -0.017641( 20) 4 0.001850( 33) 0 8 H 7 -0.013878( 7) 2 0.000352( 21) 1 0.000631( 34) 0 9 H 1 0.003092( 8) 7 0.011469( 22) 2 0.000598( 35) 0 10 C 1 0.015569( 9) 7 0.065372( 23) 2 0.028056( 36) 0 11 H 10 -0.005022( 10) 1 -0.000579( 24) 7 -0.000649( 37) 0 12 C 10 0.006780( 11) 1 0.076742( 25) 7 -0.018675( 38) 0 13 H 12 -0.014704( 12) 10 -0.000146( 26) 1 -0.000712( 39) 0 14 C 12 -0.000236( 13) 10 0.022988( 27) 1 0.030477( 40) 0 15 H 14 -0.013579( 14) 12 -0.001268( 28) 10 -0.003356( 41) 0 16 H 14 0.004899( 15) 12 0.000915( 29) 10 0.001018( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.076742449 RMS 0.018752122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 36 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28594 B2 0.00099 0.33460 B3 0.00154 -0.00009 0.36260 B4 0.00691 0.00029 0.00405 0.37440 B5 -0.00183 0.00334 0.00067 -0.00016 0.42026 B6 -0.18155 0.00428 0.00426 -0.00722 0.00845 B7 0.00018 0.00130 -0.00028 0.00119 -0.00013 B8 0.00084 0.00011 0.00043 0.00058 0.00009 B9 0.02865 0.00048 0.00573 0.00496 -0.00303 B10 -0.00001 0.00004 -0.00091 0.00082 -0.00004 B11 -0.00543 0.00006 0.00016 -0.00064 0.00066 B12 -0.00007 -0.00005 0.00042 0.00008 0.00005 B13 0.00333 -0.00019 0.00035 -0.00009 0.00157 B14 0.00010 0.00014 0.00004 0.00003 0.00019 B15 0.00068 0.00019 -0.00003 -0.00002 -0.00008 A1 0.00879 0.00043 0.00096 0.00108 -0.02010 A2 0.00950 -0.00096 -0.00366 -0.01605 0.00217 A3 0.07986 0.00222 -0.00692 0.00077 -0.00018 A4 0.00011 -0.02340 0.00137 -0.00060 0.00043 A5 0.42626 -0.03565 0.02898 -0.00796 0.03594 A6 -0.00605 -0.00178 -0.00399 0.00124 0.00523 A7 -0.00684 -0.00029 0.00297 0.00280 -0.00050 A8 0.07103 0.00154 -0.01154 -0.01214 -0.00738 A9 -0.00203 0.00014 0.00395 -0.00063 -0.00024 A10 0.02783 0.00184 -0.00321 0.00566 -0.01145 A11 0.00022 0.00014 0.00110 -0.00013 0.00005 A12 -0.00080 0.00053 -0.00003 0.00035 0.00079 A13 0.00016 -0.00006 0.00006 0.00002 -0.00011 A14 0.00027 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00352 0.00038 0.01378 0.00387 -0.00210 D2 0.00438 -0.00010 -0.01455 -0.00406 0.00040 D3 0.00968 0.00167 -0.00219 -0.00054 -0.00723 D4 -0.00495 -0.00216 -0.00756 0.01096 0.01027 D5 -0.00299 -0.00041 -0.00013 0.00058 0.00075 D6 -0.00015 -0.00006 -0.00059 -0.00003 -0.00015 D7 0.04488 0.00184 0.01325 -0.01416 -0.01446 D8 -0.00146 -0.00004 0.00063 0.00014 -0.00009 D9 -0.00088 0.00073 -0.00161 0.00062 -0.00438 D10 0.00045 0.00014 -0.00056 0.00024 -0.00047 D11 0.00069 0.00076 -0.00099 -0.00034 -0.00295 D12 -0.00043 -0.00015 0.00001 0.00037 -0.00056 D13 0.00063 0.00032 0.00011 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85958 B7 0.01290 0.34457 B8 -0.00009 0.00037 0.23097 B9 -0.02965 0.00031 -0.11126 0.33737 B10 0.00056 0.00042 -0.00049 0.00922 0.35572 B11 0.00742 -0.00020 -0.00569 0.04002 0.00508 B12 -0.00015 -0.00006 0.00088 0.00036 -0.00028 B13 -0.00227 -0.00004 -0.00040 -0.00535 0.00140 B14 -0.00031 -0.00005 -0.00035 0.00129 -0.00009 B15 0.00103 0.00005 0.00007 -0.00309 0.00067 A1 0.02848 -0.00217 0.00008 -0.00042 0.00006 A2 0.02774 0.00461 0.00045 -0.00992 -0.00032 A3 -0.09267 -0.00103 0.00200 -0.03031 0.00003 A4 0.04077 0.00541 0.00012 0.00458 -0.00022 A5 -0.14339 0.05145 0.00011 0.01913 0.00160 A6 0.01326 0.00430 -0.00037 0.00023 -0.00100 A7 0.00138 -0.00114 0.66335 -0.21611 0.02574 A8 -0.06801 0.00251 -0.64559 0.34039 -0.03094 A9 0.00027 0.00094 0.00381 0.03042 -0.00311 A10 -0.03011 -0.00013 0.00701 0.17029 -0.00889 A11 0.00008 0.00000 0.00049 -0.00121 0.00395 A12 0.00132 0.00062 -0.00265 0.04002 -0.00476 A13 -0.00036 0.00024 -0.00003 0.00096 0.00071 A14 -0.00081 0.00029 0.00004 0.00355 0.00153 D1 0.00336 0.00036 0.00230 -0.02170 0.00045 D2 -0.00107 -0.00064 -0.00168 0.02259 -0.00044 D3 -0.01091 -0.00088 0.00099 0.00851 0.00014 D4 0.02232 0.00179 0.00005 -0.03248 -0.00461 D5 0.00156 0.00269 -0.00042 -0.00022 0.00067 D6 -0.00007 0.00044 -0.01750 0.01247 -0.02719 D7 -0.04633 -0.00077 0.01710 0.04359 0.02974 D8 0.00075 0.00003 0.00786 -0.02225 -0.00446 D9 0.01115 0.00011 -0.01303 -0.00542 -0.01464 D10 -0.00076 0.00008 -0.00013 0.00036 0.00065 D11 0.00014 0.00053 -0.00044 0.05185 -0.00066 D12 0.00108 0.00007 0.00054 0.00186 -0.00149 D13 -0.00096 0.00035 0.00023 0.00788 -0.00177 B11 B12 B13 B14 B15 B11 0.31719 B12 0.00484 0.34174 B13 0.01737 0.00778 0.73416 B14 -0.00048 0.00130 0.00653 0.35124 B15 -0.00003 -0.00013 0.00507 0.00333 0.41952 A1 0.00011 0.00022 -0.00023 -0.00003 -0.00001 A2 -0.00015 -0.00020 -0.00100 -0.00007 -0.00004 A3 -0.00260 -0.00043 -0.00161 -0.00021 -0.00030 A4 0.00043 0.00032 -0.00078 -0.00022 -0.00008 A5 -0.00897 -0.00129 0.00588 -0.00054 0.00040 A6 0.00018 -0.00002 -0.00071 -0.00016 0.00002 A7 0.05264 0.00324 0.00624 0.00324 -0.00122 A8 -0.03350 -0.00427 -0.00732 -0.00159 -0.01034 A9 -0.02681 -0.00235 0.00314 0.00034 -0.00144 A10 0.00920 -0.00057 -0.01192 0.00041 -0.00895 A11 0.03455 -0.00381 -0.04195 0.00172 -0.00505 A12 0.06255 -0.02539 0.00576 0.00820 -0.01496 A13 0.00537 -0.00221 0.03981 0.00050 -0.02075 A14 -0.00128 0.00547 0.04179 -0.02334 0.00062 D1 -0.00184 -0.00057 -0.00072 -0.00019 -0.00041 D2 0.00172 0.00062 0.00100 0.00011 0.00010 D3 0.00109 0.00039 -0.00093 0.00039 0.00030 D4 0.00473 -0.00074 0.00105 -0.00033 0.00037 D5 -0.00045 -0.00008 0.00049 -0.00012 0.00046 D6 0.04908 -0.00191 0.01003 0.00200 0.00039 D7 -0.05618 0.00241 -0.00906 -0.00118 -0.00425 D8 0.03456 0.00396 -0.00151 -0.00085 0.00178 D9 -0.00121 -0.00539 0.01738 0.00300 -0.00589 D10 0.00615 -0.00330 -0.00312 0.00064 -0.00143 D11 0.01976 0.00230 0.01154 0.00069 -0.01236 D12 0.00113 -0.00025 0.00011 0.00046 -0.00054 D13 0.00699 -0.00042 0.00074 -0.00001 -0.00610 A1 A2 A3 A4 A5 A1 0.26799 A2 0.00078 0.27367 A3 0.00581 0.03356 0.27963 A4 0.11686 0.00123 -0.00090 0.27480 A5 -0.17243 0.19530 -0.07366 0.14652 2.48571 A6 -0.00281 -0.01997 0.00637 0.01787 -0.27114 A7 -0.00062 -0.00026 -0.00778 -0.00019 -0.01189 A8 0.00069 0.02740 0.07596 0.01313 0.02618 A9 0.00019 -0.00779 0.00629 -0.00046 -0.01153 A10 0.00020 0.00744 -0.02324 0.01546 -0.06644 A11 0.00012 -0.00092 0.00018 0.00030 -0.00295 A12 0.00102 -0.00096 -0.00250 0.00001 -0.00970 A13 0.00041 -0.00004 -0.00061 -0.00008 -0.00153 A14 -0.00020 -0.00002 -0.00010 -0.00053 0.00053 D1 0.00412 -0.07841 -0.00396 0.00635 -0.01764 D2 0.00132 0.07700 0.00151 0.00081 0.00429 D3 -0.00460 -0.00206 -0.00272 -0.00626 -0.00114 D4 0.00043 0.09224 -0.02661 -0.00078 0.11384 D5 -0.00524 -0.00075 0.00076 0.00102 0.00960 D6 -0.00010 -0.00214 0.00199 -0.00014 0.00354 D7 -0.00198 -0.02137 0.09349 0.01524 -0.07563 D8 -0.00004 0.00267 -0.00006 -0.00017 -0.00051 D9 -0.00268 0.00426 -0.00472 0.00167 0.00442 D10 -0.00041 0.00006 -0.00092 -0.00027 -0.00030 D11 -0.00060 0.00009 -0.00068 0.00326 -0.01608 D12 -0.00002 0.00024 -0.00183 0.00077 0.00109 D13 -0.00009 -0.00053 -0.00162 -0.00023 0.00337 A6 A7 A8 A9 A10 A6 0.29607 A7 0.00212 3.69019 A8 -0.00202 -3.73184 4.56661 A9 -0.00133 -0.07374 0.05372 0.26988 A10 -0.00018 -0.09813 0.49726 0.04796 0.78198 A11 0.00018 -0.00925 0.00769 -0.01303 -0.00949 A12 -0.00131 0.04682 0.03991 0.00774 0.05856 A13 -0.00001 0.00633 -0.00652 0.00029 -0.00008 A14 -0.00026 -0.00351 0.01619 0.00010 0.01018 D1 0.00028 -0.00827 0.06516 0.00387 -0.01489 D2 0.00035 0.00676 -0.05639 -0.00409 0.01500 D3 0.00089 -0.00314 0.04436 0.00075 0.04033 D4 -0.01029 0.00025 -0.00923 -0.03312 -0.01681 D5 -0.00660 0.00037 -0.00940 0.00070 -0.00322 D6 -0.00182 -0.01815 0.02173 0.09035 -0.10811 D7 -0.00071 0.01748 0.16783 -0.06200 0.25140 D8 0.00057 -0.13778 0.14553 -0.01211 -0.06886 D9 0.00041 0.15474 -0.24531 0.07386 -0.09045 D10 0.00002 -0.00396 0.00697 -0.00497 0.00703 D11 -0.00027 -0.00910 0.17993 -0.00091 0.17308 D12 0.00029 -0.00530 0.00435 0.00244 0.01751 D13 0.00009 -0.00398 0.03743 0.00307 0.03889 A11 A12 A13 A14 D1 A11 0.29482 A12 0.15207 0.40441 A13 0.00271 0.02464 0.27111 A14 -0.01802 -0.01298 0.11864 0.27566 D1 -0.00144 -0.00062 -0.00026 0.00044 0.15393 D2 0.00127 0.00038 0.00034 -0.00002 -0.12584 D3 -0.00001 -0.00104 -0.00015 -0.00020 -0.00972 D4 0.00020 0.00170 0.00029 0.00028 -0.07628 D5 0.00010 -0.00087 0.00038 0.00025 0.01716 D6 -0.00659 0.03536 0.00646 0.00043 -0.00040 D7 0.00568 -0.02329 -0.00779 0.00092 0.07844 D8 0.01613 -0.00031 0.00038 0.00138 0.00147 D9 -0.02320 0.02741 0.00158 -0.00050 0.00073 D10 0.01374 0.01441 0.00017 0.00032 -0.00020 D11 -0.00813 0.05313 -0.00200 0.01199 0.00183 D12 0.00357 0.00040 -0.00385 -0.00050 -0.00081 D13 0.00483 0.01479 0.00080 0.00371 -0.00111 D2 D3 D4 D5 D6 D2 0.12542 D3 0.00004 0.13836 D4 0.05682 -0.13185 0.40722 D5 -0.00016 0.04867 -0.06892 0.09481 D6 0.00030 -0.00024 0.00064 0.00078 0.49150 D7 -0.07770 0.04435 -0.27137 -0.00282 -0.49517 D8 -0.00139 -0.00043 -0.00111 0.00000 0.15764 D9 -0.00063 0.01387 -0.01689 -0.00109 0.18264 D10 0.00025 -0.00069 0.00144 -0.00064 -0.00138 D11 -0.00142 0.01662 -0.01709 -0.00200 0.00254 D12 0.00119 -0.00029 0.00146 -0.00017 -0.00623 D13 0.00100 -0.00042 0.00104 0.00057 -0.00217 D7 D8 D9 D10 D11 D7 0.87635 D8 -0.15539 0.24090 D9 -0.16192 -0.12518 0.28765 D10 0.00313 0.00203 -0.00162 0.10199 D11 0.07727 0.00507 0.01486 -0.09604 0.22446 D12 0.00501 -0.00197 -0.00158 -0.03203 0.03236 D13 0.01451 -0.00089 0.01097 -0.04238 0.07921 D12 D13 D12 0.08938 D13 -0.01456 0.09909 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 106.03474 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68213 0.00240 0.00543 0.00025 0.00568 4.68781 B2 2.08224 -0.01003 -0.05229 0.00229 -0.05000 2.03224 B3 2.05567 -0.00112 -0.00791 0.00032 -0.00759 2.04808 B4 2.04582 0.00017 0.00239 -0.00007 0.00232 2.04814 B5 2.01070 0.00353 0.01351 -0.00050 0.01301 2.02371 B6 2.48642 -0.00175 0.00236 -0.00015 0.00221 2.48863 B7 2.07104 -0.00718 -0.03760 0.00159 -0.03602 2.03503 B8 4.12155 0.00173 0.00539 -0.00075 0.00464 4.12619 B9 2.98694 0.00287 -0.00418 -0.00053 -0.00470 2.98224 B10 2.06172 -0.00235 -0.01390 0.00056 -0.01334 2.04839 B11 2.84236 0.00100 0.00096 0.00010 0.00106 2.84341 B12 2.07361 -0.00760 -0.04016 0.00170 -0.03846 2.03515 B13 2.48692 0.00015 0.00186 -0.00013 0.00173 2.48865 B14 2.06702 -0.00755 -0.03708 0.00157 -0.03551 2.03151 B15 2.01124 0.00333 0.01298 -0.00048 0.01250 2.02374 A1 2.65500 -0.00024 0.00148 -0.00008 0.00140 2.65641 A2 1.56064 -0.00081 0.00084 -0.00041 0.00042 1.56106 A3 2.36183 -0.00030 -0.00133 -0.00072 -0.00205 2.35978 A4 1.60016 0.00004 -0.00203 0.00010 -0.00193 1.59823 A5 0.53523 -0.00322 -0.00112 -0.00011 -0.00123 0.53400 A6 2.09389 0.00006 -0.00149 0.00004 -0.00145 2.09244 A7 2.39563 0.00208 0.00286 0.00036 0.00322 2.39885 A8 1.90893 0.00953 0.00065 0.00037 0.00102 1.90995 A9 1.89372 -0.00034 0.00021 0.00010 0.00031 1.89403 A10 1.90856 0.01008 0.00101 0.00036 0.00136 1.90992 A11 2.03579 -0.00001 0.00064 -0.00013 0.00051 2.03630 A12 2.14440 0.00283 0.00118 0.00027 0.00146 2.14585 A13 2.12968 -0.00013 0.00080 -0.00009 0.00072 2.13040 A14 2.13023 -0.00007 -0.00207 0.00006 -0.00201 2.12822 D1 2.77207 -0.00072 -0.00837 -0.00130 -0.00967 2.76241 D2 0.75449 0.00140 -0.00752 -0.00040 -0.00793 0.74656 D3 -0.49597 0.00158 -0.00613 -0.00019 -0.00632 -0.50229 D4 2.52527 0.00166 -0.00213 0.00122 -0.00091 2.52437 D5 2.99201 -0.00031 0.00308 0.00146 0.00455 2.99656 D6 1.41085 0.00443 -0.00489 0.00230 -0.00260 1.40826 D7 1.41997 0.00476 -0.00160 0.00166 0.00006 1.42003 D8 1.10625 -0.00245 0.00468 -0.00089 0.00379 1.11004 D9 -1.00406 -0.00932 0.00366 -0.00093 0.00273 -1.00133 D10 -1.57690 0.00171 -0.00418 0.00022 -0.00397 -1.58086 D11 1.41959 0.00705 -0.00120 0.00164 0.00044 1.42003 D12 -3.00689 -0.00058 -0.00328 -0.00136 -0.00463 -3.01152 D13 0.14201 0.00022 -0.00485 -0.00166 -0.00651 0.13550 Item Value Threshold Pt 42 Converged? Maximum Force 0.010075 0.000450 NO RMS Force 0.004170 0.000300 NO Maximum Displacement 0.050003 0.001800 NO RMS Displacement 0.013407 0.001200 NO Predicted change in energy=-1.255843D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.480683( 1) 3 3 H 2 1.075413( 2) 1 152.201( 16) 4 4 H 1 1.083795( 3) 2 89.442( 17) 3 158.274( 30) 0 5 5 H 1 1.083828( 4) 2 135.206( 18) 3 42.775( 31) 0 6 6 H 2 1.070902( 5) 1 91.572( 19) 4 -28.779( 32) 0 7 7 C 2 1.316926( 6) 1 30.596( 20) 4 144.635( 33) 0 8 8 H 7 1.076891( 7) 2 119.888( 21) 1 171.690( 34) 0 9 9 H 1 2.183487( 8) 7 137.444( 22) 2 80.687( 35) 0 10 10 C 1 1.578134( 9) 7 109.432( 23) 2 81.362( 36) 0 11 11 H 10 1.083959( 10) 1 108.520( 24) 7 63.601( 37) 0 12 12 C 10 1.504670( 11) 1 109.430( 25) 7 -57.372( 38) 0 13 13 H 12 1.076957( 12) 10 116.671( 26) 1 -90.577( 39) 0 14 14 C 12 1.316938( 13) 10 122.948( 27) 1 81.362( 40) 0 15 15 H 14 1.075028( 14) 12 122.063( 28) 10 -172.547( 41) 0 16 16 H 14 1.070914( 15) 12 121.938( 29) 10 7.763( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.480683 3 1 0 0.501544 0.000000 3.431980 4 1 0 -1.006761 -0.401164 0.010549 5 1 0 0.560523 -0.518592 -0.769128 6 1 0 -1.062398 0.131447 2.510054 7 6 0 0.651391 -0.158054 1.347103 8 1 0 1.721455 -0.278838 1.355423 9 1 0 -0.560599 1.635556 -1.333530 10 6 0 -0.074825 1.532206 -0.370476 11 1 0 0.935518 1.914337 -0.460764 12 6 0 -0.830400 2.270015 0.701333 13 1 0 -1.895107 2.360597 0.567054 14 6 0 -0.276504 2.654758 1.832481 15 1 0 -0.853302 3.075362 2.636274 16 1 0 0.777246 2.571527 2.004362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480683 0.000000 3 H 3.468434 1.075413 0.000000 4 H 1.083795 2.697417 3.760599 0.000000 5 H 1.083828 3.338322 4.233406 1.754442 0.000000 6 H 2.728798 1.070902 1.820204 2.556226 3.716108 7 C 1.504653 1.316926 2.096222 2.143583 2.148646 8 H 2.208694 2.075419 2.424463 3.044144 2.432892 9 H 2.183487 4.187783 5.149105 2.480693 2.493154 10 C 1.578134 3.237647 4.139871 2.179817 2.183658 11 H 2.179950 3.632077 4.359641 3.058778 2.480897 12 C 2.516823 3.001436 3.792556 2.764685 3.445759 13 H 3.079837 3.581316 4.418615 2.954010 4.013132 14 C 3.237620 2.746700 3.195543 3.631993 4.187976 15 H 4.139555 3.195338 3.453492 4.359382 5.148997 16 H 3.351765 2.728322 2.954125 3.999358 4.157891 6 7 8 9 10 6 H 0.000000 7 C 2.091253 0.000000 8 H 3.041602 1.076891 0.000000 9 H 4.157798 3.445541 4.012872 0.000000 10 C 3.351847 2.516833 3.079810 1.083573 0.000000 11 H 3.999515 2.764763 2.954022 1.754367 1.083959 12 C 2.810475 2.916890 3.665576 2.148487 1.504670 13 H 3.072094 3.665615 4.546170 2.432861 2.208760 14 C 2.728339 3.001415 3.581258 3.338130 2.480690 15 H 2.954029 3.792234 4.418213 4.232973 3.468127 16 H 3.097419 2.810417 3.072008 3.715830 2.728749 11 12 13 14 15 11 H 0.000000 12 C 2.143698 0.000000 13 H 3.044337 1.076957 0.000000 14 C 2.697442 1.316938 2.075503 0.000000 15 H 3.760252 2.095973 2.424442 1.075028 0.000000 16 H 2.556129 2.091248 3.041680 1.070914 1.819848 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2008 C2-C1-H4= 89.4423 C2-C1-H5=135.2057 H4-C1-H5=108.0718 C1-C2-H6= 91.5716 H3-C2-H6=116.0024 C1-C2-C7= 30.5961 H3-C2-C7=122.0562 H6-C2-C7=121.9408 C2-C7-H8=119.8879 C2-C1-H9=127.6426 H4-C1-H9= 92.5626 H5-C1-H9= 93.3129 C2-C1-C10=103.5772 H4-C1-C10=108.5189 H5-C1-C10=108.8133 H9-C1-C10= 28.0175 C1-C10-H11=108.5199 C1-C10-C12=109.4305 H11-C10-C12=110.764 C10-C12-H13=116.6711 C10-C12-C14=122.9483 H13-C12-C14=119.8897 C12-C14-H15=122.0628 C12-C14-H16=121.9382 H15-C14-H16=115.9984 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760074 1.217652 -0.211635 2 6 0 1.340897 -1.192559 -0.297133 3 1 0 1.720787 -2.095840 0.145905 4 1 0 0.816286 1.258707 -1.293192 5 1 0 1.232899 2.109189 0.183690 6 1 0 0.893909 -1.296182 -1.264756 7 6 0 1.425051 -0.027102 0.310256 8 1 0 1.873453 0.037737 1.287203 9 1 0 -1.233057 2.108863 -0.183570 10 6 0 -0.760241 1.217574 0.211624 11 1 0 -0.816484 1.258576 1.293347 12 6 0 -1.425065 -0.027271 -0.310295 13 1 0 -1.873485 0.037530 -1.287309 14 6 0 -1.340750 -1.192721 0.297112 15 1 0 -1.720377 -2.095793 -0.145640 16 1 0 -0.893725 -1.296226 1.264745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6081145 3.6004692 2.3079723 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7710750962 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.676689130 A.U. after 10 cycles Convg = 0.8109D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.41D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001200816 0.001207158 0.001168522 2 6 0.003793055 -0.012835592 0.003400346 3 1 -0.000091902 -0.001916880 -0.000765529 4 1 0.000016483 0.000252783 0.000231270 5 1 -0.000250159 -0.000024442 -0.000002660 6 1 0.000019676 -0.000763246 0.000436914 7 6 0.001748741 -0.003017541 0.000072277 8 1 -0.000673649 -0.000349313 -0.000214686 9 1 0.000170351 0.000041257 -0.000150108 10 6 0.001253313 -0.000495453 0.001829321 11 1 -0.000145393 -0.000163602 0.000330839 12 6 -0.001714170 0.002690821 -0.001441602 13 1 0.000741667 0.000226015 -0.000286468 14 6 -0.003650522 0.012800684 -0.003305791 15 1 0.000027817 0.001472093 -0.001333099 16 1 -0.000044491 0.000875258 0.000030455 ------------------------------------------------------------------- Cartesian Forces: Max 0.012835592 RMS 0.002972515 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009567( 1) 3 H 2 -0.000720( 2) 1 -0.000560( 16) 4 H 1 -0.000107( 3) 2 -0.000476( 17) 3 -0.002088( 30) 0 5 H 1 -0.000116( 4) 2 0.000247( 18) 3 0.000271( 31) 0 6 H 2 -0.000101( 5) 1 0.000890( 19) 4 0.001527( 32) 0 7 C 2 -0.011445( 6) 1 -0.016835( 20) 4 0.001029( 33) 0 8 H 7 -0.000632( 7) 2 0.000489( 21) 1 0.000716( 34) 0 9 H 1 0.000079( 8) 7 0.000042( 22) 2 0.000605( 35) 0 10 C 1 0.018047( 9) 7 0.076970( 23) 2 0.028568( 36) 0 11 H 10 -0.000221( 10) 1 -0.000345( 24) 7 -0.000551( 37) 0 12 C 10 0.006674( 11) 1 0.076921( 25) 7 -0.018704( 38) 0 13 H 12 -0.000679( 12) 10 -0.000367( 26) 1 -0.000793( 39) 0 14 C 12 -0.001075( 13) 10 0.021739( 27) 1 0.030807( 40) 0 15 H 14 -0.000436( 14) 12 -0.001131( 28) 10 -0.003195( 41) 0 16 H 14 -0.000107( 15) 12 0.000762( 29) 10 0.001347( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.076970474 RMS 0.019107057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 37 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28488 B2 0.00100 0.39202 B3 0.00150 -0.00009 0.37133 B4 0.00691 0.00028 0.00406 0.37160 B5 -0.00184 0.00328 0.00067 -0.00015 0.40346 B6 -0.18114 0.00372 0.00426 -0.00720 0.00881 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00082 0.00010 0.00043 0.00059 0.00010 B9 0.02863 0.00051 0.00575 0.00500 -0.00306 B10 0.00001 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00528 0.00007 0.00018 -0.00066 0.00067 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00328 -0.00018 0.00035 -0.00008 0.00158 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00070 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00883 0.00077 0.00094 0.00108 -0.02127 A2 0.00964 -0.00093 -0.00364 -0.01618 0.00222 A3 0.07965 0.00215 -0.00688 0.00072 -0.00016 A4 0.00007 -0.02268 0.00137 -0.00060 -0.00062 A5 0.42603 -0.03505 0.02891 -0.00787 0.03618 A6 -0.00662 -0.00181 -0.00398 0.00118 0.00528 A7 -0.00691 -0.00027 0.00305 0.00281 -0.00052 A8 0.07074 0.00163 -0.01160 -0.01220 -0.00743 A9 -0.00200 0.00014 0.00397 -0.00065 -0.00024 A10 0.02813 0.00196 -0.00313 0.00569 -0.01156 A11 0.00021 0.00014 0.00109 -0.00012 0.00004 A12 -0.00071 0.00057 -0.00004 0.00035 0.00081 A13 0.00016 -0.00006 0.00006 0.00003 -0.00011 A14 0.00030 -0.00023 -0.00023 0.00004 -0.00010 D1 -0.00347 0.00038 0.01377 0.00396 -0.00213 D2 0.00436 -0.00010 -0.01454 -0.00415 0.00040 D3 0.00981 0.00162 -0.00219 -0.00054 -0.00725 D4 -0.00509 -0.00211 -0.00758 0.01104 0.01032 D5 -0.00305 -0.00037 -0.00016 0.00057 0.00075 D6 -0.00011 -0.00006 -0.00063 -0.00003 -0.00016 D7 0.04509 0.00186 0.01332 -0.01422 -0.01465 D8 -0.00147 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00064 0.00069 -0.00158 0.00062 -0.00452 D10 0.00045 0.00014 -0.00057 0.00025 -0.00050 D11 0.00081 0.00080 -0.00099 -0.00034 -0.00302 D12 -0.00044 -0.00015 0.00001 0.00038 -0.00059 D13 0.00061 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85541 B7 0.01252 0.38628 B8 -0.00006 0.00037 0.22530 B9 -0.02960 0.00032 -0.10924 0.34022 B10 0.00054 0.00040 -0.00040 0.00912 0.37097 B11 0.00725 -0.00020 -0.00549 0.03978 0.00499 B12 -0.00012 -0.00005 0.00090 0.00035 -0.00028 B13 -0.00220 -0.00003 -0.00040 -0.00525 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00103 0.00006 0.00006 -0.00310 0.00067 A1 0.02895 -0.00217 0.00009 -0.00043 0.00006 A2 0.02755 0.00451 0.00046 -0.01014 -0.00032 A3 -0.09255 -0.00109 0.00197 -0.03031 0.00005 A4 0.04072 0.00535 0.00011 0.00463 -0.00022 A5 -0.14365 0.05039 0.00012 0.01909 0.00166 A6 0.01380 0.00450 -0.00040 0.00019 -0.00100 A7 0.00145 -0.00112 0.63611 -0.19857 0.02532 A8 -0.06775 0.00254 -0.61844 0.32238 -0.03050 A9 0.00027 0.00091 0.00360 0.03103 -0.00300 A10 -0.03038 -0.00014 0.00678 0.17017 -0.00884 A11 0.00010 0.00001 0.00054 -0.00117 0.00392 A12 0.00129 0.00061 -0.00258 0.03993 -0.00479 A13 -0.00035 0.00024 -0.00002 0.00093 0.00070 A14 -0.00082 0.00029 0.00003 0.00364 0.00152 D1 0.00331 0.00039 0.00228 -0.02174 0.00048 D2 -0.00110 -0.00066 -0.00165 0.02263 -0.00047 D3 -0.01064 -0.00083 0.00100 0.00859 0.00013 D4 0.02205 0.00165 0.00008 -0.03290 -0.00463 D5 0.00156 0.00262 -0.00042 -0.00016 0.00067 D6 -0.00009 0.00041 -0.01939 0.01291 -0.02671 D7 -0.04661 -0.00076 0.01897 0.04332 0.02930 D8 0.00078 0.00003 0.00749 -0.02212 -0.00429 D9 0.01080 0.00013 -0.01271 -0.00525 -0.01452 D10 -0.00077 0.00008 -0.00013 0.00031 0.00064 D11 -0.00010 0.00054 -0.00046 0.05184 -0.00064 D12 0.00105 0.00006 0.00054 0.00186 -0.00150 D13 -0.00094 0.00035 0.00022 0.00796 -0.00177 B11 B12 B13 B14 B15 B11 0.31670 B12 0.00465 0.38613 B13 0.01721 0.00744 0.73099 B14 -0.00046 0.00126 0.00611 0.39292 B15 -0.00002 -0.00014 0.00537 0.00328 0.40342 A1 0.00012 0.00022 -0.00021 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00100 -0.00007 -0.00004 A3 -0.00261 -0.00044 -0.00163 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00076 -0.00020 -0.00009 A5 -0.00880 -0.00124 0.00579 -0.00058 0.00038 A6 0.00020 -0.00002 -0.00072 -0.00016 0.00003 A7 0.05285 0.00316 0.00639 0.00319 -0.00118 A8 -0.03330 -0.00419 -0.00744 -0.00142 -0.01048 A9 -0.02705 -0.00227 0.00318 0.00033 -0.00146 A10 0.00895 -0.00043 -0.01194 0.00053 -0.00903 A11 0.03543 -0.00405 -0.04244 0.00174 -0.00511 A12 0.06191 -0.02508 0.00487 0.00816 -0.01504 A13 0.00537 -0.00223 0.04018 0.00085 -0.02160 A14 -0.00127 0.00540 0.04167 -0.02273 -0.00013 D1 -0.00187 -0.00056 -0.00075 -0.00019 -0.00043 D2 0.00175 0.00061 0.00101 0.00010 0.00011 D3 0.00105 0.00039 -0.00094 0.00038 0.00029 D4 0.00477 -0.00073 0.00109 -0.00032 0.00040 D5 -0.00045 -0.00008 0.00049 -0.00012 0.00048 D6 0.04808 -0.00200 0.00991 0.00193 0.00040 D7 -0.05507 0.00250 -0.00909 -0.00106 -0.00436 D8 0.03471 0.00387 -0.00158 -0.00083 0.00182 D9 -0.00156 -0.00533 0.01738 0.00290 -0.00606 D10 0.00622 -0.00322 -0.00299 0.00060 -0.00141 D11 0.01992 0.00219 0.01142 0.00076 -0.01258 D12 0.00119 -0.00023 0.00016 0.00043 -0.00055 D13 0.00705 -0.00039 0.00097 0.00005 -0.00618 A1 A2 A3 A4 A5 A1 0.26963 A2 0.00075 0.27400 A3 0.00582 0.03343 0.27981 A4 0.11806 0.00119 -0.00091 0.27651 A5 -0.17338 0.19664 -0.07501 0.14728 2.49816 A6 -0.00343 -0.02004 0.00653 0.01813 -0.27362 A7 -0.00064 -0.00023 -0.00774 -0.00018 -0.01217 A8 0.00070 0.02783 0.07600 0.01313 0.02676 A9 0.00018 -0.00785 0.00634 -0.00045 -0.01146 A10 0.00010 0.00739 -0.02327 0.01564 -0.06631 A11 0.00012 -0.00092 0.00014 0.00030 -0.00299 A12 0.00104 -0.00098 -0.00251 0.00002 -0.00934 A13 0.00043 -0.00004 -0.00062 -0.00007 -0.00154 A14 -0.00019 -0.00002 -0.00010 -0.00051 0.00059 D1 0.00405 -0.07869 -0.00372 0.00617 -0.01712 D2 0.00133 0.07724 0.00127 0.00080 0.00415 D3 -0.00461 -0.00215 -0.00276 -0.00588 -0.00134 D4 0.00049 0.09270 -0.02681 -0.00098 0.11388 D5 -0.00507 -0.00072 0.00076 0.00091 0.00925 D6 -0.00010 -0.00215 0.00200 -0.00014 0.00373 D7 -0.00209 -0.02162 0.09369 0.01535 -0.07672 D8 -0.00004 0.00271 -0.00007 -0.00017 -0.00047 D9 -0.00276 0.00430 -0.00475 0.00165 0.00362 D10 -0.00043 0.00007 -0.00092 -0.00029 -0.00033 D11 -0.00066 0.00010 -0.00070 0.00324 -0.01606 D12 -0.00003 0.00024 -0.00184 0.00076 0.00112 D13 -0.00010 -0.00053 -0.00163 -0.00024 0.00332 A6 A7 A8 A9 A10 A6 0.29784 A7 0.00216 3.57711 A8 -0.00219 -3.61867 4.45306 A9 -0.00132 -0.07348 0.05370 0.27099 A10 -0.00016 -0.09890 0.49822 0.04825 0.78137 A11 0.00018 -0.00911 0.00752 -0.01302 -0.00932 A12 -0.00131 0.04703 0.04018 0.00795 0.05837 A13 0.00000 0.00644 -0.00671 0.00030 -0.00015 A14 -0.00026 -0.00349 0.01647 0.00013 0.01035 D1 0.00016 -0.00820 0.06528 0.00392 -0.01494 D2 0.00042 0.00672 -0.05642 -0.00415 0.01508 D3 0.00090 -0.00313 0.04486 0.00073 0.04062 D4 -0.01008 0.00017 -0.00956 -0.03320 -0.01705 D5 -0.00634 0.00036 -0.00951 0.00072 -0.00323 D6 -0.00183 -0.02673 0.03201 0.09010 -0.10690 D7 -0.00068 0.02608 0.15786 -0.06169 0.25059 D8 0.00057 -0.13736 0.14552 -0.01215 -0.06894 D9 0.00047 0.15630 -0.24494 0.07393 -0.08905 D10 0.00003 -0.00386 0.00685 -0.00488 0.00720 D11 -0.00024 -0.00897 0.18033 -0.00095 0.17336 D12 0.00030 -0.00536 0.00445 0.00247 0.01777 D13 0.00009 -0.00399 0.03769 0.00309 0.03934 A11 A12 A13 A14 D1 A11 0.29677 A12 0.15316 0.40442 A13 0.00323 0.02534 0.27208 A14 -0.01824 -0.01331 0.11926 0.27671 D1 -0.00148 -0.00061 -0.00026 0.00044 0.15479 D2 0.00131 0.00036 0.00034 -0.00002 -0.12663 D3 -0.00002 -0.00106 -0.00015 -0.00021 -0.00996 D4 0.00026 0.00174 0.00031 0.00030 -0.07636 D5 0.00010 -0.00088 0.00040 0.00027 0.01725 D6 -0.00667 0.03481 0.00642 0.00043 -0.00039 D7 0.00569 -0.02259 -0.00783 0.00095 0.07862 D8 0.01619 -0.00063 0.00037 0.00134 0.00148 D9 -0.02343 0.02843 0.00154 -0.00044 0.00072 D10 0.01337 0.01421 0.00022 0.00032 -0.00020 D11 -0.00787 0.05403 -0.00220 0.01223 0.00186 D12 0.00348 0.00056 -0.00362 -0.00043 -0.00080 D13 0.00469 0.01502 0.00052 0.00387 -0.00112 D2 D3 D4 D5 D6 D2 0.12621 D3 0.00002 0.13887 D4 0.05710 -0.13210 0.40797 D5 -0.00016 0.04888 -0.06921 0.09556 D6 0.00029 -0.00024 0.00068 0.00076 0.49972 D7 -0.07791 0.04449 -0.27218 -0.00274 -0.50341 D8 -0.00140 -0.00043 -0.00111 0.00000 0.15706 D9 -0.00063 0.01374 -0.01665 -0.00104 0.18058 D10 0.00025 -0.00071 0.00149 -0.00064 -0.00132 D11 -0.00140 0.01650 -0.01697 -0.00198 0.00256 D12 0.00119 -0.00029 0.00146 -0.00018 -0.00618 D13 0.00100 -0.00048 0.00112 0.00060 -0.00219 D7 D8 D9 D10 D11 D7 0.88516 D8 -0.15482 0.24092 D9 -0.15989 -0.12506 0.28592 D10 0.00301 0.00193 -0.00156 0.10271 D11 0.07703 0.00508 0.01497 -0.09692 0.22542 D12 0.00501 -0.00203 -0.00155 -0.03219 0.03248 D13 0.01438 -0.00097 0.01093 -0.04255 0.07951 D12 D13 D12 0.08958 D13 -0.01479 0.09965 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 110.62307 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68781 0.00008 -0.00037 0.00142 0.00105 4.68886 B2 2.03224 -0.00111 -0.00083 -0.00164 -0.00248 2.02976 B3 2.04808 -0.00016 -0.00011 -0.00024 -0.00036 2.04772 B4 2.04814 0.00005 0.00001 0.00015 0.00016 2.04830 B5 2.02371 0.00030 0.00015 0.00053 0.00068 2.02439 B6 2.48863 0.00004 0.00007 -0.00001 0.00006 2.48869 B7 2.03503 -0.00080 -0.00057 -0.00118 -0.00175 2.03328 B8 4.12619 0.00016 0.00057 -0.00123 -0.00065 4.12554 B9 2.98224 -0.00007 0.00057 -0.00183 -0.00125 2.98099 B10 2.04839 -0.00029 -0.00020 -0.00044 -0.00063 2.04775 B11 2.84341 0.00001 -0.00013 0.00048 0.00035 2.84376 B12 2.03515 -0.00085 -0.00061 -0.00127 -0.00188 2.03328 B13 2.48865 0.00004 0.00007 -0.00003 0.00004 2.48869 B14 2.03151 -0.00080 -0.00056 -0.00117 -0.00174 2.02977 B15 2.02374 0.00029 0.00014 0.00051 0.00065 2.02439 A1 2.65641 0.00003 0.00004 0.00001 0.00004 2.65645 A2 1.56106 0.00001 0.00040 -0.00112 -0.00073 1.56034 A3 2.35978 -0.00001 0.00074 -0.00224 -0.00150 2.35828 A4 1.59823 -0.00002 -0.00004 -0.00009 -0.00012 1.59810 A5 0.53400 -0.00001 0.00012 -0.00038 -0.00027 0.53374 A6 2.09244 -0.00002 -0.00001 -0.00005 -0.00006 2.09238 A7 2.39885 0.00016 -0.00041 0.00136 0.00095 2.39981 A8 1.90995 -0.00004 -0.00036 0.00107 0.00071 1.91065 A9 1.89403 0.00001 -0.00011 0.00036 0.00025 1.89428 A10 1.90992 0.00004 -0.00036 0.00108 0.00072 1.91064 A11 2.03630 0.00002 0.00010 -0.00020 -0.00010 2.03619 A12 2.14585 0.00001 -0.00026 0.00076 0.00050 2.14635 A13 2.13040 0.00001 0.00006 -0.00013 -0.00006 2.13034 A14 2.12822 -0.00003 -0.00001 -0.00014 -0.00014 2.12808 D1 2.76241 -0.00002 0.00134 -0.00415 -0.00281 2.75959 D2 0.74656 -0.00001 0.00044 -0.00148 -0.00104 0.74552 D3 -0.50229 -0.00003 0.00025 -0.00092 -0.00068 -0.50297 D4 2.52437 0.00002 -0.00121 0.00350 0.00230 2.52666 D5 2.99656 0.00001 -0.00148 0.00446 0.00298 2.99953 D6 1.40826 0.00000 -0.00228 0.00663 0.00435 1.41261 D7 1.42003 0.00002 -0.00166 0.00488 0.00322 1.42325 D8 1.11004 0.00001 0.00087 -0.00249 -0.00162 1.10842 D9 -1.00133 0.00001 0.00096 -0.00285 -0.00190 -1.00323 D10 -1.58086 0.00000 -0.00021 0.00055 0.00034 -1.58052 D11 1.42003 0.00002 -0.00165 0.00489 0.00324 1.42327 D12 -3.01152 -0.00002 0.00138 -0.00416 -0.00278 -3.01430 D13 0.13550 -0.00003 0.00172 -0.00525 -0.00353 0.13197 Item Value Threshold Pt 42 Converged? Maximum Force 0.001110 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.004348 0.001800 NO RMS Displacement 0.001658 0.001200 NO Predicted change in energy=-7.223855D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.481238( 1) 3 3 H 2 1.074103( 2) 1 152.203( 16) 4 4 H 1 1.083607( 3) 2 89.401( 17) 3 158.113( 30) 0 5 5 H 1 1.083912( 4) 2 135.120( 18) 3 42.715( 31) 0 6 6 H 2 1.071260( 5) 1 91.565( 19) 4 -28.818( 32) 0 7 7 C 2 1.316959( 6) 1 30.581( 20) 4 144.767( 33) 0 8 8 H 7 1.075964( 7) 2 119.884( 21) 1 171.861( 34) 0 9 9 H 1 2.183141( 8) 7 137.499( 22) 2 80.936( 35) 0 10 10 C 1 1.577470( 9) 7 109.472( 23) 2 81.546( 36) 0 11 11 H 10 1.083624( 10) 1 108.534( 24) 7 63.508( 37) 0 12 12 C 10 1.504855( 11) 1 109.472( 25) 7 -57.481( 38) 0 13 13 H 12 1.075963( 12) 10 116.665( 26) 1 -90.557( 39) 0 14 14 C 12 1.316957( 13) 10 122.977( 27) 1 81.547( 40) 0 15 15 H 14 1.074109( 14) 12 122.059( 28) 10 -172.707( 41) 0 16 16 H 14 1.071261( 15) 12 121.930( 29) 10 7.561( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.481238 3 1 0 0.500891 0.000000 3.431398 4 1 0 -1.005447 -0.403920 0.011335 5 1 0 0.561952 -0.518834 -0.768040 6 1 0 -1.063035 0.129224 2.510488 7 6 0 0.651912 -0.154659 1.347451 8 1 0 1.721357 -0.272625 1.355746 9 1 0 -0.563492 1.630638 -1.337760 10 6 0 -0.078718 1.530589 -0.373512 11 1 0 0.930225 1.915612 -0.463130 12 6 0 -0.838300 2.269296 0.695102 13 1 0 -1.902045 2.356309 0.558822 14 6 0 -0.287171 2.661828 1.824948 15 1 0 -0.865903 3.084911 2.624811 16 1 0 0.766810 2.581747 1.999049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.481238 0.000000 3 H 3.467764 1.074103 0.000000 4 H 1.083607 2.697127 3.758861 0.000000 5 H 1.083912 3.338081 4.231808 1.754244 0.000000 6 H 2.729339 1.071260 1.819516 2.556037 3.716088 7 C 1.504836 1.316959 2.095129 2.143403 2.148492 8 H 2.208040 2.074639 2.423261 3.043048 2.432140 9 H 2.183141 4.190614 5.151384 2.480889 2.492276 10 C 1.577470 3.240138 4.141979 2.179279 2.183174 11 H 2.179306 3.633757 4.361336 3.058132 2.480952 12 C 2.517066 3.007114 3.798744 2.764338 3.446036 13 H 3.079326 3.586871 4.424702 2.953387 4.012268 14 C 3.240097 2.756539 3.207343 3.633720 4.190609 15 H 4.141992 3.207347 3.469205 4.361384 5.151426 16 H 3.354044 2.736041 2.964415 4.000763 4.160811 6 7 8 9 10 6 H 0.000000 7 C 2.091480 0.000000 8 H 3.041012 1.075964 0.000000 9 H 4.160866 3.445990 4.012221 0.000000 10 C 3.354126 2.517060 3.079315 1.083877 0.000000 11 H 4.000834 2.764359 2.953401 1.754245 1.083624 12 C 2.815323 2.919221 3.667378 2.148472 1.504855 13 H 3.077798 3.667368 4.547023 2.432148 2.208072 14 C 2.736058 3.007071 3.586830 3.338027 2.481205 15 H 2.964459 3.798713 4.424645 4.231824 3.467783 16 H 3.102381 2.815262 3.077732 3.715993 2.729266 11 12 13 14 15 11 H 0.000000 12 C 2.143426 0.000000 13 H 3.043083 1.075963 0.000000 14 C 2.697071 1.316957 2.074665 0.000000 15 H 3.758819 2.095177 2.423378 1.074109 0.000000 16 H 2.555927 2.091478 3.041029 1.071261 1.819479 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2034 C2-C1-H4= 89.4006 C2-C1-H5=135.1196 H4-C1-H5=108.0616 C1-C2-H6= 91.5646 H3-C2-H6=116.0146 C1-C2-C7= 30.5808 H3-C2-C7=122.0547 H6-C2-C7=121.9302 C2-C7-H8=119.8845 C2-C1-H9=127.7899 H4-C1-H9= 92.5984 H5-C1-H9= 93.2762 C2-C1-C10=103.6965 H4-C1-C10=108.5331 H5-C1-C10=108.8164 H9-C1-C10= 28.0307 C1-C10-H11=108.5342 C1-C10-C12=109.4718 H11-C10-C12=110.7493 C10-C12-H13=116.6653 C10-C12-C14=122.9767 H13-C12-C14=119.8872 C12-C14-H15=122.0592 C12-C14-H16=121.9301 H15-C14-H16=116.0102 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759797 1.217052 0.211498 2 6 0 -1.346006 -1.192437 0.296716 3 1 0 -1.728590 -2.093449 -0.145440 4 1 0 -0.816314 1.257376 1.292878 5 1 0 -1.232526 2.109013 -0.183216 6 1 0 -0.898620 -1.297177 1.264432 7 6 0 -1.426043 -0.026916 -0.311179 8 1 0 -1.873976 0.038999 -1.287248 9 1 0 1.232668 2.108897 0.183196 10 6 0 0.759898 1.216996 -0.211510 11 1 0 0.816440 1.257281 -1.292908 12 6 0 1.426057 -0.027021 0.311216 13 1 0 1.873981 0.038862 1.287290 14 6 0 1.345898 -1.192510 -0.296719 15 1 0 1.728409 -2.093619 0.145320 16 1 0 0.898490 -1.297171 -1.264434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6107439 3.5886067 2.3038109 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6895383054 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.677044319 A.U. after 13 cycles Convg = 0.2162D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.67D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001063602 0.001163079 0.001173287 2 6 0.003160981 -0.012500325 0.002445653 3 1 0.000360436 -0.001864135 0.000084768 4 1 -0.000113159 0.000201465 0.000234804 5 1 -0.000268856 -0.000007586 0.000021776 6 1 0.000248285 -0.000790147 0.000413157 7 6 0.001013155 -0.002932786 0.000133738 8 1 0.000009567 -0.000417885 -0.000212461 9 1 0.000258406 0.000024890 0.000015825 10 6 0.000946493 -0.000474797 0.001682168 11 1 0.000076839 -0.000074870 0.000309765 12 6 -0.000948075 0.002643823 -0.001307066 13 1 0.000018013 0.000276431 -0.000379050 14 6 -0.003099215 0.012182913 -0.003784558 15 1 -0.000334274 0.001684648 -0.000812435 16 1 -0.000264993 0.000885284 -0.000019371 ------------------------------------------------------------------- Cartesian Forces: Max 0.012500325 RMS 0.002818711 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009370( 1) 3 H 2 0.000243( 2) 1 -0.000567( 16) 4 H 1 0.000032( 3) 2 -0.000480( 17) 3 -0.002036( 30) 0 5 H 1 -0.000151( 4) 2 0.000248( 18) 3 0.000272( 31) 0 6 H 2 -0.000330( 5) 1 0.000855( 19) 4 0.001527( 32) 0 7 C 2 -0.011290( 6) 1 -0.016536( 20) 4 0.000979( 33) 0 8 H 7 0.000054( 7) 2 0.000492( 21) 1 0.000701( 34) 0 9 H 1 -0.000058( 8) 7 -0.000494( 22) 2 0.000623( 35) 0 10 C 1 0.017815( 9) 7 0.075867( 23) 2 0.027883( 36) 0 11 H 10 0.000019( 10) 1 -0.000337( 24) 7 -0.000549( 37) 0 12 C 10 0.006536( 11) 1 0.075282( 25) 7 -0.018565( 38) 0 13 H 12 0.000053( 12) 10 -0.000378( 26) 1 -0.000777( 39) 0 14 C 12 -0.001111( 13) 10 0.021280( 27) 1 0.030126( 40) 0 15 H 14 0.000239( 14) 12 -0.001105( 28) 10 -0.003104( 41) 0 16 H 14 -0.000330( 15) 12 0.000742( 29) 10 0.001343( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.075867202 RMS 0.018759536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 38 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28462 B2 0.00100 0.39507 B3 0.00150 -0.00009 0.37174 B4 0.00692 0.00028 0.00406 0.37140 B5 -0.00183 0.00327 0.00067 -0.00015 0.40260 B6 -0.18111 0.00370 0.00426 -0.00721 0.00884 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00083 0.00010 0.00043 0.00059 0.00010 B9 0.02832 0.00051 0.00577 0.00503 -0.00302 B10 0.00002 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00518 0.00007 0.00020 -0.00066 0.00065 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00318 -0.00018 0.00035 -0.00008 0.00157 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00068 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00879 0.00080 0.00093 0.00108 -0.02134 A2 0.00960 -0.00093 -0.00365 -0.01616 0.00222 A3 0.07957 0.00214 -0.00683 0.00072 -0.00016 A4 0.00002 -0.02263 0.00137 -0.00060 -0.00061 A5 0.42578 -0.03502 0.02892 -0.00784 0.03620 A6 -0.00665 -0.00181 -0.00398 0.00117 0.00528 A7 -0.00692 -0.00027 0.00304 0.00284 -0.00052 A8 0.07028 0.00165 -0.01159 -0.01221 -0.00736 A9 -0.00197 0.00014 0.00398 -0.00065 -0.00024 A10 0.02758 0.00196 -0.00311 0.00572 -0.01144 A11 0.00020 0.00013 0.00110 -0.00012 0.00004 A12 -0.00065 0.00057 -0.00002 0.00035 0.00079 A13 0.00016 -0.00005 0.00006 0.00003 -0.00011 A14 0.00030 -0.00022 -0.00023 0.00004 -0.00010 D1 -0.00359 0.00037 0.01380 0.00396 -0.00210 D2 0.00450 -0.00009 -0.01457 -0.00415 0.00040 D3 0.00965 0.00160 -0.00218 -0.00054 -0.00711 D4 -0.00490 -0.00208 -0.00763 0.01109 0.01015 D5 -0.00307 -0.00036 -0.00016 0.00058 0.00074 D6 -0.00010 -0.00006 -0.00063 -0.00002 -0.00016 D7 0.04452 0.00186 0.01333 -0.01425 -0.01445 D8 -0.00148 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00076 0.00069 -0.00158 0.00062 -0.00442 D10 0.00044 0.00014 -0.00057 0.00025 -0.00049 D11 0.00081 0.00081 -0.00098 -0.00033 -0.00299 D12 -0.00044 -0.00015 0.00001 0.00039 -0.00058 D13 0.00059 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85546 B7 0.01250 0.38842 B8 -0.00006 0.00037 0.22506 B9 -0.02929 0.00033 -0.10914 0.34006 B10 0.00053 0.00040 -0.00040 0.00913 0.37170 B11 0.00708 -0.00019 -0.00547 0.03950 0.00497 B12 -0.00012 -0.00005 0.00090 0.00036 -0.00028 B13 -0.00205 -0.00003 -0.00041 -0.00522 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00104 0.00006 0.00006 -0.00307 0.00067 A1 0.02904 -0.00217 0.00010 -0.00043 0.00006 A2 0.02768 0.00451 0.00046 -0.01023 -0.00033 A3 -0.09248 -0.00109 0.00198 -0.03042 0.00005 A4 0.04078 0.00535 0.00011 0.00453 -0.00022 A5 -0.14359 0.05035 0.00012 0.01924 0.00167 A6 0.01382 0.00450 -0.00040 0.00021 -0.00100 A7 0.00146 -0.00112 0.63455 -0.19755 0.02540 A8 -0.06722 0.00255 -0.61683 0.31829 -0.03053 A9 0.00022 0.00091 0.00359 0.03105 -0.00297 A10 -0.02992 -0.00013 0.00680 0.16714 -0.00882 A11 0.00010 0.00001 0.00054 -0.00118 0.00392 A12 0.00115 0.00061 -0.00255 0.03930 -0.00482 A13 -0.00033 0.00024 -0.00002 0.00093 0.00069 A14 -0.00080 0.00029 0.00003 0.00357 0.00152 D1 0.00342 0.00040 0.00228 -0.02176 0.00048 D2 -0.00126 -0.00066 -0.00166 0.02263 -0.00047 D3 -0.01036 -0.00081 0.00100 0.00832 0.00013 D4 0.02178 0.00161 0.00006 -0.03261 -0.00463 D5 0.00156 0.00258 -0.00042 -0.00014 0.00067 D6 -0.00011 0.00041 -0.01839 0.01259 -0.02661 D7 -0.04616 -0.00075 0.01799 0.04232 0.02921 D8 0.00079 0.00003 0.00748 -0.02212 -0.00429 D9 0.01088 0.00013 -0.01271 -0.00502 -0.01450 D10 -0.00074 0.00008 -0.00014 0.00031 0.00064 D11 -0.00013 0.00054 -0.00047 0.05059 -0.00064 D12 0.00101 0.00006 0.00054 0.00184 -0.00149 D13 -0.00086 0.00034 0.00022 0.00772 -0.00177 B11 B12 B13 B14 B15 B11 0.31650 B12 0.00464 0.38842 B13 0.01710 0.00742 0.73099 B14 -0.00046 0.00126 0.00610 0.39505 B15 -0.00002 -0.00014 0.00541 0.00327 0.40260 A1 0.00012 0.00022 -0.00019 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00098 -0.00007 -0.00004 A3 -0.00262 -0.00044 -0.00164 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00074 -0.00020 -0.00009 A5 -0.00872 -0.00124 0.00576 -0.00058 0.00036 A6 0.00020 -0.00002 -0.00072 -0.00015 0.00003 A7 0.05270 0.00317 0.00634 0.00318 -0.00118 A8 -0.03356 -0.00419 -0.00759 -0.00141 -0.01036 A9 -0.02707 -0.00227 0.00316 0.00033 -0.00146 A10 0.00868 -0.00041 -0.01197 0.00056 -0.00895 A11 0.03548 -0.00407 -0.04246 0.00174 -0.00512 A12 0.06174 -0.02507 0.00472 0.00817 -0.01500 A13 0.00534 -0.00223 0.04020 0.00087 -0.02164 A14 -0.00129 0.00539 0.04167 -0.02269 -0.00013 D1 -0.00188 -0.00056 -0.00077 -0.00018 -0.00043 D2 0.00176 0.00061 0.00100 0.00010 0.00010 D3 0.00103 0.00039 -0.00087 0.00038 0.00029 D4 0.00477 -0.00072 0.00106 -0.00032 0.00040 D5 -0.00044 -0.00008 0.00048 -0.00012 0.00048 D6 0.04808 -0.00200 0.00986 0.00192 0.00040 D7 -0.05503 0.00249 -0.00914 -0.00104 -0.00432 D8 0.03471 0.00386 -0.00158 -0.00083 0.00182 D9 -0.00164 -0.00533 0.01732 0.00289 -0.00596 D10 0.00620 -0.00318 -0.00293 0.00058 -0.00138 D11 0.01956 0.00213 0.01119 0.00078 -0.01240 D12 0.00123 -0.00022 0.00019 0.00041 -0.00055 D13 0.00695 -0.00038 0.00100 0.00007 -0.00606 A1 A2 A3 A4 A5 A1 0.26982 A2 0.00074 0.27409 A3 0.00581 0.03310 0.27999 A4 0.11812 0.00120 -0.00091 0.27659 A5 -0.17356 0.19713 -0.07499 0.14744 2.49921 A6 -0.00345 -0.02005 0.00653 0.01814 -0.27386 A7 -0.00066 -0.00026 -0.00775 -0.00018 -0.01223 A8 0.00069 0.02801 0.07619 0.01284 0.02796 A9 0.00018 -0.00789 0.00634 -0.00045 -0.01145 A10 0.00005 0.00736 -0.02332 0.01529 -0.06492 A11 0.00012 -0.00092 0.00013 0.00030 -0.00298 A12 0.00103 -0.00098 -0.00252 0.00002 -0.00916 A13 0.00042 -0.00004 -0.00063 -0.00007 -0.00152 A14 -0.00018 -0.00002 -0.00010 -0.00050 0.00060 D1 0.00398 -0.07874 -0.00374 0.00605 -0.01672 D2 0.00134 0.07730 0.00126 0.00080 0.00405 D3 -0.00460 -0.00215 -0.00277 -0.00580 -0.00114 D4 0.00054 0.09281 -0.02662 -0.00093 0.11323 D5 -0.00497 -0.00074 0.00074 0.00088 0.00876 D6 -0.00011 -0.00215 0.00199 -0.00014 0.00371 D7 -0.00212 -0.02193 0.09399 0.01500 -0.07568 D8 -0.00004 0.00272 -0.00007 -0.00017 -0.00047 D9 -0.00273 0.00428 -0.00476 0.00153 0.00377 D10 -0.00043 0.00007 -0.00092 -0.00030 -0.00029 D11 -0.00067 0.00009 -0.00069 0.00312 -0.01566 D12 -0.00003 0.00024 -0.00185 0.00074 0.00109 D13 -0.00010 -0.00052 -0.00164 -0.00025 0.00329 A6 A7 A8 A9 A10 A6 0.29796 A7 0.00216 3.56961 A8 -0.00215 -3.61111 4.43534 A9 -0.00132 -0.07380 0.05393 0.27115 A10 -0.00012 -0.09861 0.48871 0.04838 0.77141 A11 0.00018 -0.00909 0.00748 -0.01303 -0.00933 A12 -0.00129 0.04683 0.03865 0.00797 0.05715 A13 -0.00001 0.00641 -0.00675 0.00031 -0.00021 A14 -0.00026 -0.00350 0.01628 0.00013 0.01020 D1 0.00013 -0.00820 0.06528 0.00391 -0.01496 D2 0.00043 0.00672 -0.05635 -0.00414 0.01511 D3 0.00089 -0.00313 0.04382 0.00072 0.03939 D4 -0.01000 0.00019 -0.00855 -0.03318 -0.01583 D5 -0.00613 0.00036 -0.00940 0.00073 -0.00314 D6 -0.00182 -0.02264 0.02732 0.08987 -0.10689 D7 -0.00068 0.02199 0.15784 -0.06144 0.24608 D8 0.00057 -0.13795 0.14586 -0.01219 -0.06903 D9 0.00046 0.15576 -0.24436 0.07398 -0.08876 D10 0.00003 -0.00382 0.00673 -0.00485 0.00709 D11 -0.00023 -0.00890 0.17588 -0.00091 0.16881 D12 0.00029 -0.00539 0.00450 0.00246 0.01791 D13 0.00009 -0.00400 0.03663 0.00307 0.03843 A11 A12 A13 A14 D1 A11 0.29691 A12 0.15329 0.40412 A13 0.00325 0.02530 0.27216 A14 -0.01824 -0.01337 0.11926 0.27677 D1 -0.00148 -0.00062 -0.00027 0.00042 0.15520 D2 0.00131 0.00037 0.00034 -0.00002 -0.12706 D3 -0.00002 -0.00106 -0.00015 -0.00022 -0.00997 D4 0.00026 0.00174 0.00031 0.00031 -0.07642 D5 0.00010 -0.00085 0.00040 0.00028 0.01726 D6 -0.00667 0.03475 0.00641 0.00042 -0.00040 D7 0.00569 -0.02288 -0.00784 0.00091 0.07864 D8 0.01619 -0.00065 0.00037 0.00134 0.00148 D9 -0.02342 0.02811 0.00155 -0.00051 0.00071 D10 0.01317 0.01395 0.00022 0.00031 -0.00019 D11 -0.00767 0.05277 -0.00224 0.01205 0.00185 D12 0.00341 0.00068 -0.00350 -0.00038 -0.00081 D13 0.00459 0.01468 0.00040 0.00375 -0.00112 D2 D3 D4 D5 D6 D2 0.12663 D3 0.00001 0.13842 D4 0.05720 -0.13163 0.40729 D5 -0.00015 0.04894 -0.06927 0.09565 D6 0.00029 -0.00025 0.00071 0.00077 0.49901 D7 -0.07793 0.04328 -0.27097 -0.00267 -0.50268 D8 -0.00140 -0.00043 -0.00113 0.00001 0.15662 D9 -0.00065 0.01329 -0.01618 -0.00103 0.18060 D10 0.00024 -0.00071 0.00149 -0.00063 -0.00131 D11 -0.00139 0.01597 -0.01646 -0.00193 0.00259 D12 0.00119 -0.00029 0.00148 -0.00017 -0.00620 D13 0.00100 -0.00047 0.00112 0.00060 -0.00221 D7 D8 D9 D10 D11 D7 0.88096 D8 -0.15437 0.24088 D9 -0.16095 -0.12504 0.28576 D10 0.00293 0.00190 -0.00152 0.10280 D11 0.07468 0.00504 0.01401 -0.09711 0.22216 D12 0.00502 -0.00203 -0.00163 -0.03222 0.03252 D13 0.01395 -0.00098 0.01055 -0.04261 0.07851 D12 D13 D12 0.08955 D13 -0.01481 0.09935 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 86.12772 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68886 0.00000 -0.00130 -0.00498 -0.00629 4.68257 B2 2.02976 0.00003 -0.00025 0.05466 0.05440 2.08416 B3 2.04772 0.00000 0.00000 0.00799 0.00799 2.05571 B4 2.04830 0.00000 -0.00008 -0.00238 -0.00246 2.04583 B5 2.02439 0.00002 -0.00011 -0.01352 -0.01363 2.01076 B6 2.48869 -0.00002 0.00012 -0.00258 -0.00246 2.48623 B7 2.03328 0.00001 -0.00010 0.03883 0.03872 2.07200 B8 4.12554 0.00001 0.00146 -0.00603 -0.00457 4.12097 B9 2.98099 -0.00002 0.00184 0.00315 0.00500 2.98598 B10 2.04775 -0.00001 0.00000 0.01410 0.01410 2.06185 B11 2.84376 -0.00001 -0.00043 -0.00099 -0.00142 2.84235 B12 2.03328 0.00001 -0.00012 0.04154 0.04142 2.07470 B13 2.48869 -0.00002 0.00012 -0.00205 -0.00193 2.48676 B14 2.02977 0.00000 -0.00010 0.03832 0.03822 2.06800 B15 2.02439 0.00002 -0.00012 -0.01296 -0.01308 2.01131 A1 2.65645 0.00001 0.00004 -0.00153 -0.00148 2.65497 A2 1.56034 0.00000 0.00114 -0.00105 0.00009 1.56042 A3 2.35828 0.00000 0.00223 0.00075 0.00299 2.36127 A4 1.59810 0.00000 -0.00002 0.00227 0.00226 1.60036 A5 0.53374 -0.00002 0.00039 0.00089 0.00127 0.53501 A6 2.09238 0.00000 0.00002 0.00140 0.00142 2.09380 A7 2.39981 0.00001 -0.00132 -0.00237 -0.00369 2.39611 A8 1.91065 0.00001 -0.00110 -0.00023 -0.00132 1.90933 A9 1.89428 -0.00001 -0.00033 -0.00021 -0.00055 1.89373 A10 1.91064 0.00001 -0.00110 -0.00058 -0.00168 1.90897 A11 2.03619 -0.00001 0.00025 -0.00085 -0.00060 2.03560 A12 2.14635 0.00002 -0.00081 -0.00063 -0.00144 2.14491 A13 2.13034 0.00001 0.00015 -0.00084 -0.00068 2.12965 A14 2.12808 -0.00001 0.00007 0.00210 0.00217 2.13025 D1 2.75959 -0.00001 0.00426 0.00610 0.01036 2.76996 D2 0.74552 -0.00001 0.00157 0.00600 0.00757 0.75310 D3 -0.50297 0.00000 0.00095 0.00493 0.00588 -0.49708 D4 2.52666 0.00000 -0.00349 0.00246 -0.00102 2.52564 D5 2.99953 0.00000 -0.00449 -0.00167 -0.00616 2.99337 D6 1.41261 -0.00001 -0.00655 0.00516 -0.00139 1.41121 D7 1.42325 -0.00002 -0.00484 0.00217 -0.00267 1.42059 D8 1.10842 0.00001 0.00241 -0.00417 -0.00176 1.10666 D9 -1.00323 0.00005 0.00270 -0.00305 -0.00034 -1.00357 D10 -1.58052 -0.00001 -0.00047 0.00338 0.00291 -1.57761 D11 1.42327 -0.00002 -0.00483 0.00176 -0.00308 1.42019 D12 -3.01430 -0.00001 0.00419 0.00193 0.00612 -3.00818 D13 0.13197 0.00000 0.00525 0.00309 0.00834 0.14031 Item Value Threshold Pt 42 Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.054403 0.001800 NO RMS Displacement 0.014459 0.001200 NO Predicted change in energy=-1.651608D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.477910( 1) 3 3 H 2 1.102892( 2) 1 152.118( 16) 4 4 H 1 1.087836( 3) 2 89.406( 17) 3 158.707( 30) 0 5 5 H 1 1.082609( 4) 2 135.291( 18) 3 43.149( 31) 0 6 6 H 2 1.064047( 5) 1 91.694( 19) 4 -28.481( 32) 0 7 7 C 2 1.315656( 6) 1 30.654( 20) 4 144.708( 33) 0 8 8 H 7 1.096454( 7) 2 119.966( 21) 1 171.507( 34) 0 9 9 H 1 2.180724( 8) 7 137.287( 22) 2 80.856( 35) 0 10 10 C 1 1.580114( 9) 7 109.397( 23) 2 81.394( 36) 0 11 11 H 10 1.091084( 10) 1 108.503( 24) 7 63.407( 37) 0 12 12 C 10 1.504105( 11) 1 109.376( 25) 7 -57.500( 38) 0 13 13 H 12 1.097883( 12) 10 116.631( 26) 1 -90.390( 39) 0 14 14 C 12 1.315935( 13) 10 122.894( 27) 1 81.371( 40) 0 15 15 H 14 1.094336( 14) 12 122.020( 28) 10 -172.356( 41) 0 16 16 H 14 1.064339( 15) 12 122.054( 29) 10 8.039( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.477910 3 1 0 0.515762 0.000000 3.452774 4 1 0 -1.013520 -0.395015 0.011283 5 1 0 0.555660 -0.520877 -0.769397 6 1 0 -1.055224 0.133075 2.509363 7 6 0 0.650864 -0.162260 1.346099 8 1 0 1.739919 -0.289187 1.353949 9 1 0 -0.544290 1.640831 -1.329278 10 6 0 -0.064326 1.534787 -0.370201 11 1 0 0.955398 1.912823 -0.458043 12 6 0 -0.816678 2.275413 0.701141 13 1 0 -1.901695 2.371379 0.563754 14 6 0 -0.261386 2.654622 1.832307 15 1 0 -0.847385 3.082321 2.651606 16 1 0 0.785601 2.569837 2.003901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.477910 0.000000 3 H 3.491083 1.102892 0.000000 4 H 1.087836 2.695831 3.786634 0.000000 5 H 1.082609 3.335427 4.254366 1.757165 0.000000 6 H 2.725456 1.064047 1.837316 2.553629 3.711181 7 C 1.503973 1.315656 2.117230 2.146178 2.147788 8 H 2.223539 2.091468 2.446887 3.065187 2.442283 9 H 2.180724 4.181299 5.165661 2.482328 2.489245 10 C 1.580114 3.235962 4.160194 2.184179 2.183918 11 H 2.186659 3.632010 4.375690 3.069694 2.485885 12 C 2.517154 3.000229 3.811087 2.765110 3.444565 13 H 3.091554 3.592197 4.451290 2.957536 4.022565 14 C 3.236153 2.744475 3.205759 3.630718 4.185716 15 H 4.153285 3.201396 3.464209 4.369298 5.162832 16 H 3.352141 2.728721 2.962450 3.999714 4.158914 6 7 8 9 10 6 H 0.000000 7 C 2.085939 0.000000 8 H 3.053868 1.096454 0.000000 9 H 4.155664 3.440519 4.017746 0.000000 10 C 3.352397 2.517370 3.091096 1.077701 0.000000 11 H 4.001949 2.766520 2.957640 1.755589 1.091084 12 C 2.813571 2.917516 3.679608 2.144642 1.504105 13 H 3.084139 3.680618 4.578687 2.441274 2.224429 14 C 2.728879 3.000570 3.591665 3.332180 2.478690 15 H 2.959980 3.804787 4.443548 4.244666 3.484158 16 H 3.095470 2.813398 3.083371 3.706986 2.725815 11 12 13 14 15 11 H 0.000000 12 C 2.148356 0.000000 13 H 3.068766 1.097883 0.000000 14 C 2.697505 1.315935 2.092861 0.000000 15 H 3.779903 2.111008 2.444613 1.094336 0.000000 16 H 2.553755 2.085945 3.055319 1.064339 1.829974 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.1184 C2-C1-H4= 89.4057 C2-C1-H5=135.2909 H4-C1-H5=108.111 C1-C2-H6= 91.6939 H3-C2-H6=115.9534 C1-C2-C7= 30.6537 H3-C2-C7=121.9415 H6-C2-C7=122.1041 C2-C7-H8=119.966 C2-C1-H9=127.5575 H4-C1-H9= 92.694 H5-C1-H9= 93.2628 C2-C1-C10=103.5496 H4-C1-C10=108.494 H5-C1-C10=108.7669 H9-C1-C10= 27.8941 C1-C10-H11=108.5029 C1-C10-C12=109.3758 H11-C10-C12=110.7458 C10-C12-H13=116.6311 C10-C12-C14=122.8943 H13-C12-C14=119.9609 C12-C14-H15=122.02 C12-C14-H16=122.0545 H15-C14-H16=115.9244 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759783 1.217859 -0.214259 2 6 0 1.339715 -1.189729 -0.299348 3 1 0 1.727596 -2.115769 0.157127 4 1 0 0.812594 1.257342 -1.300094 5 1 0 1.231825 2.109559 0.178283 6 1 0 0.897650 -1.294579 -1.261523 7 6 0 1.425923 -0.025538 0.307428 8 1 0 1.881997 0.041080 1.302300 9 1 0 -1.232047 2.104832 -0.176192 10 6 0 -0.761218 1.217367 0.213892 11 1 0 -0.814377 1.256480 1.302978 12 6 0 -1.426022 -0.026971 -0.307636 13 1 0 -1.882630 0.039650 -1.303838 14 6 0 -1.338792 -1.191597 0.298766 15 1 0 -1.722679 -2.111321 -0.153241 16 1 0 -0.896261 -1.295620 1.261139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6028466 3.5955812 2.3071473 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4735175585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.675092669 A.U. after 13 cycles Convg = 0.4557D-08 -V/T = 2.0019 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.67D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003593213 0.001360300 0.001170936 2 6 0.017181133 -0.013509082 0.020713824 3 1 -0.008905044 -0.001952201 -0.017246579 4 1 0.002599910 0.001298534 0.000172328 5 1 0.000050274 -0.000468168 -0.000542369 6 1 -0.005038958 0.000075393 0.000826851 7 6 0.015372582 -0.004523413 -0.000772717 8 1 -0.014145177 0.001285527 -0.000236509 9 1 -0.001586549 0.000487852 -0.003771360 10 6 0.006993929 -0.000103478 0.004828581 11 1 -0.004625643 -0.001925118 0.000781832 12 6 -0.015778759 0.003491733 -0.003885233 13 1 0.014946007 -0.001025263 0.001639770 14 6 -0.015510979 0.018923320 0.006811780 15 1 0.007214476 -0.003771247 -0.011470658 16 1 0.004826010 0.000355311 0.000979524 ------------------------------------------------------------------- Cartesian Forces: Max 0.020713824 RMS 0.008270551 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009894( 1) 3 H 2 -0.019409( 2) 1 -0.000404( 16) 4 H 1 -0.002892( 3) 2 -0.000416( 17) 3 -0.002345( 30) 0 5 H 1 0.000637( 4) 2 0.000262( 18) 3 0.000442( 31) 0 6 H 2 0.005031( 5) 1 0.001364( 19) 4 0.001117( 32) 0 7 C 2 -0.010574( 6) 1 -0.017325( 20) 4 0.001774( 33) 0 8 H 7 -0.014200( 7) 2 0.000335( 21) 1 0.000627( 34) 0 9 H 1 0.003062( 8) 7 0.011330( 22) 2 0.000588( 35) 0 10 C 1 0.015640( 9) 7 0.065115( 23) 2 0.027914( 36) 0 11 H 10 -0.005053( 10) 1 -0.000568( 24) 7 -0.000632( 37) 0 12 C 10 0.006783( 11) 1 0.076348( 25) 7 -0.018663( 38) 0 13 H 12 -0.015066( 12) 10 -0.000139( 26) 1 -0.000704( 39) 0 14 C 12 -0.000158( 13) 10 0.022794( 27) 1 0.030297( 40) 0 15 H 14 -0.013925( 14) 12 -0.001267( 28) 10 -0.003312( 41) 0 16 H 14 0.004877( 15) 12 0.000931( 29) 10 0.001047( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.076347695 RMS 0.018697988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 39 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28592 B2 0.00099 0.33254 B3 0.00155 -0.00009 0.36254 B4 0.00691 0.00029 0.00405 0.37437 B5 -0.00183 0.00334 0.00067 -0.00016 0.42019 B6 -0.18164 0.00430 0.00425 -0.00721 0.00844 B7 0.00019 0.00131 -0.00028 0.00120 -0.00013 B8 0.00085 0.00011 0.00043 0.00058 0.00009 B9 0.02858 0.00048 0.00574 0.00497 -0.00302 B10 -0.00001 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00538 0.00006 0.00017 -0.00064 0.00066 B12 -0.00006 -0.00005 0.00042 0.00008 0.00004 B13 0.00330 -0.00019 0.00035 -0.00009 0.00156 B14 0.00010 0.00014 0.00004 0.00003 0.00019 B15 0.00068 0.00019 -0.00003 -0.00002 -0.00008 A1 0.00877 0.00043 0.00096 0.00108 -0.02006 A2 0.00951 -0.00097 -0.00366 -0.01604 0.00217 A3 0.07984 0.00222 -0.00690 0.00076 -0.00018 A4 0.00010 -0.02342 0.00137 -0.00060 0.00049 A5 0.42625 -0.03567 0.02900 -0.00796 0.03595 A6 -0.00607 -0.00177 -0.00399 0.00124 0.00523 A7 -0.00685 -0.00029 0.00297 0.00279 -0.00050 A8 0.07096 0.00154 -0.01156 -0.01214 -0.00738 A9 -0.00202 0.00014 0.00396 -0.00063 -0.00024 A10 0.02774 0.00185 -0.00321 0.00567 -0.01143 A11 0.00022 0.00014 0.00110 -0.00013 0.00005 A12 -0.00077 0.00052 -0.00002 0.00035 0.00078 A13 0.00016 -0.00006 0.00006 0.00002 -0.00011 A14 0.00027 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00356 0.00038 0.01380 0.00387 -0.00208 D2 0.00442 -0.00010 -0.01456 -0.00406 0.00040 D3 0.00964 0.00167 -0.00219 -0.00054 -0.00719 D4 -0.00489 -0.00215 -0.00759 0.01097 0.01021 D5 -0.00301 -0.00041 -0.00014 0.00058 0.00075 D6 -0.00014 -0.00006 -0.00060 -0.00003 -0.00015 D7 0.04474 0.00184 0.01327 -0.01417 -0.01442 D8 -0.00146 -0.00004 0.00063 0.00015 -0.00009 D9 -0.00089 0.00074 -0.00161 0.00062 -0.00437 D10 0.00045 0.00014 -0.00056 0.00024 -0.00047 D11 0.00071 0.00076 -0.00098 -0.00034 -0.00294 D12 -0.00043 -0.00015 0.00001 0.00037 -0.00056 D13 0.00063 0.00032 0.00011 0.00018 0.00025 B6 B7 B8 B9 B10 B6 0.86010 B7 0.01291 0.34352 B8 -0.00009 0.00037 0.23099 B9 -0.02957 0.00031 -0.11129 0.33773 B10 0.00055 0.00042 -0.00049 0.00923 0.35557 B11 0.00736 -0.00020 -0.00569 0.03996 0.00509 B12 -0.00015 -0.00006 0.00088 0.00036 -0.00028 B13 -0.00222 -0.00004 -0.00040 -0.00533 0.00140 B14 -0.00031 -0.00005 -0.00035 0.00129 -0.00009 B15 0.00104 0.00005 0.00006 -0.00309 0.00067 A1 0.02849 -0.00217 0.00008 -0.00042 0.00006 A2 0.02775 0.00461 0.00046 -0.00997 -0.00032 A3 -0.09267 -0.00103 0.00200 -0.03034 0.00003 A4 0.04079 0.00542 0.00012 0.00456 -0.00022 A5 -0.14357 0.05151 0.00012 0.01916 0.00160 A6 0.01329 0.00429 -0.00037 0.00023 -0.00100 A7 0.00140 -0.00114 0.66287 -0.21588 0.02572 A8 -0.06793 0.00252 -0.64510 0.33943 -0.03093 A9 0.00025 0.00094 0.00381 0.03045 -0.00309 A10 -0.03004 -0.00012 0.00703 0.16956 -0.00889 A11 0.00008 0.00000 0.00049 -0.00121 0.00395 A12 0.00126 0.00062 -0.00264 0.03985 -0.00476 A13 -0.00035 0.00024 -0.00003 0.00095 0.00071 A14 -0.00081 0.00029 0.00004 0.00354 0.00153 D1 0.00338 0.00036 0.00230 -0.02171 0.00045 D2 -0.00112 -0.00064 -0.00168 0.02260 -0.00044 D3 -0.01079 -0.00088 0.00099 0.00843 0.00014 D4 0.02221 0.00178 0.00005 -0.03240 -0.00461 D5 0.00156 0.00268 -0.00042 -0.00021 0.00067 D6 -0.00008 0.00044 -0.01773 0.01257 -0.02718 D7 -0.04623 -0.00077 0.01733 0.04313 0.02974 D8 0.00076 0.00003 0.00786 -0.02227 -0.00446 D9 0.01115 0.00011 -0.01304 -0.00530 -0.01464 D10 -0.00076 0.00008 -0.00014 0.00036 0.00064 D11 0.00011 0.00053 -0.00045 0.05152 -0.00067 D12 0.00107 0.00007 0.00054 0.00186 -0.00149 D13 -0.00093 0.00034 0.00023 0.00781 -0.00178 B11 B12 B13 B14 B15 B11 0.31722 B12 0.00485 0.34055 B13 0.01731 0.00780 0.73451 B14 -0.00048 0.00130 0.00654 0.35016 B15 -0.00003 -0.00013 0.00508 0.00333 0.41943 A1 0.00012 0.00022 -0.00023 -0.00003 -0.00002 A2 -0.00015 -0.00020 -0.00099 -0.00007 -0.00004 A3 -0.00261 -0.00043 -0.00161 -0.00021 -0.00030 A4 0.00043 0.00032 -0.00077 -0.00022 -0.00008 A5 -0.00892 -0.00129 0.00587 -0.00054 0.00040 A6 0.00019 -0.00002 -0.00071 -0.00016 0.00002 A7 0.05268 0.00324 0.00624 0.00324 -0.00122 A8 -0.03356 -0.00427 -0.00737 -0.00159 -0.01033 A9 -0.02683 -0.00235 0.00314 0.00034 -0.00144 A10 0.00916 -0.00056 -0.01194 0.00042 -0.00894 A11 0.03455 -0.00381 -0.04196 0.00172 -0.00506 A12 0.06248 -0.02541 0.00567 0.00820 -0.01495 A13 0.00536 -0.00221 0.03982 0.00050 -0.02073 A14 -0.00128 0.00547 0.04178 -0.02334 0.00065 D1 -0.00185 -0.00057 -0.00073 -0.00019 -0.00041 D2 0.00173 0.00062 0.00100 0.00011 0.00010 D3 0.00108 0.00038 -0.00090 0.00039 0.00030 D4 0.00473 -0.00074 0.00104 -0.00033 0.00037 D5 -0.00044 -0.00008 0.00048 -0.00012 0.00046 D6 0.04904 -0.00191 0.01000 0.00200 0.00039 D7 -0.05611 0.00241 -0.00906 -0.00117 -0.00424 D8 0.03457 0.00396 -0.00151 -0.00086 0.00178 D9 -0.00122 -0.00539 0.01736 0.00300 -0.00587 D10 0.00616 -0.00328 -0.00308 0.00063 -0.00142 D11 0.01968 0.00228 0.01147 0.00069 -0.01232 D12 0.00116 -0.00025 0.00013 0.00045 -0.00054 D13 0.00697 -0.00041 0.00077 0.00000 -0.00606 A1 A2 A3 A4 A5 A1 0.26796 A2 0.00077 0.27377 A3 0.00580 0.03345 0.27971 A4 0.11683 0.00123 -0.00090 0.27474 A5 -0.17245 0.19547 -0.07368 0.14656 2.48568 A6 -0.00278 -0.01997 0.00636 0.01786 -0.27127 A7 -0.00063 -0.00025 -0.00779 -0.00019 -0.01191 A8 0.00069 0.02747 0.07604 0.01306 0.02653 A9 0.00019 -0.00781 0.00629 -0.00046 -0.01153 A10 0.00018 0.00742 -0.02326 0.01537 -0.06606 A11 0.00012 -0.00092 0.00017 0.00030 -0.00295 A12 0.00102 -0.00096 -0.00250 0.00001 -0.00962 A13 0.00041 -0.00004 -0.00061 -0.00008 -0.00153 A14 -0.00020 -0.00002 -0.00010 -0.00053 0.00054 D1 0.00408 -0.07844 -0.00394 0.00629 -0.01749 D2 0.00132 0.07703 0.00149 0.00081 0.00429 D3 -0.00459 -0.00206 -0.00272 -0.00618 -0.00107 D4 0.00046 0.09231 -0.02658 -0.00079 0.11362 D5 -0.00519 -0.00076 0.00075 0.00100 0.00936 D6 -0.00010 -0.00214 0.00199 -0.00014 0.00355 D7 -0.00199 -0.02147 0.09359 0.01515 -0.07544 D8 -0.00004 0.00268 -0.00006 -0.00017 -0.00051 D9 -0.00268 0.00426 -0.00472 0.00164 0.00440 D10 -0.00041 0.00006 -0.00092 -0.00027 -0.00028 D11 -0.00060 0.00009 -0.00068 0.00323 -0.01595 D12 -0.00002 0.00024 -0.00183 0.00077 0.00108 D13 -0.00009 -0.00053 -0.00162 -0.00023 0.00337 A6 A7 A8 A9 A10 A6 0.29612 A7 0.00212 3.68688 A8 -0.00203 -3.72853 4.56106 A9 -0.00132 -0.07366 0.05367 0.27001 A10 -0.00017 -0.09827 0.49532 0.04800 0.77978 A11 0.00018 -0.00926 0.00770 -0.01304 -0.00947 A12 -0.00130 0.04680 0.03955 0.00774 0.05827 A13 -0.00001 0.00633 -0.00654 0.00029 -0.00010 A14 -0.00026 -0.00352 0.01617 0.00010 0.01018 D1 0.00027 -0.00826 0.06518 0.00387 -0.01490 D2 0.00035 0.00676 -0.05637 -0.00408 0.01501 D3 0.00089 -0.00313 0.04407 0.00075 0.03997 D4 -0.01027 0.00025 -0.00897 -0.03311 -0.01645 D5 -0.00650 0.00038 -0.00937 0.00070 -0.00319 D6 -0.00182 -0.01900 0.02274 0.09033 -0.10805 D7 -0.00071 0.01832 0.16566 -0.06198 0.25018 D8 0.00057 -0.13764 0.14542 -0.01215 -0.06889 D9 0.00041 0.15491 -0.24518 0.07389 -0.09025 D10 0.00002 -0.00395 0.00693 -0.00496 0.00700 D11 -0.00026 -0.00905 0.17877 -0.00089 0.17194 D12 0.00029 -0.00531 0.00437 0.00244 0.01756 D13 0.00008 -0.00398 0.03711 0.00306 0.03864 A11 A12 A13 A14 D1 A11 0.29490 A12 0.15212 0.40422 A13 0.00269 0.02458 0.27108 A14 -0.01801 -0.01300 0.11860 0.27563 D1 -0.00144 -0.00062 -0.00026 0.00044 0.15409 D2 0.00128 0.00038 0.00034 -0.00002 -0.12601 D3 -0.00001 -0.00105 -0.00015 -0.00020 -0.00970 D4 0.00021 0.00170 0.00030 0.00029 -0.07632 D5 0.00010 -0.00086 0.00038 0.00025 0.01716 D6 -0.00656 0.03527 0.00644 0.00043 -0.00040 D7 0.00565 -0.02328 -0.00778 0.00092 0.07845 D8 0.01612 -0.00030 0.00037 0.00138 0.00147 D9 -0.02318 0.02736 0.00158 -0.00051 0.00074 D10 0.01366 0.01431 0.00017 0.00032 -0.00020 D11 -0.00804 0.05287 -0.00202 0.01197 0.00183 D12 0.00355 0.00045 -0.00379 -0.00048 -0.00081 D13 0.00479 0.01469 0.00074 0.00370 -0.00111 D2 D3 D4 D5 D6 D2 0.12559 D3 0.00004 0.13820 D4 0.05686 -0.13170 0.40708 D5 -0.00015 0.04869 -0.06894 0.09483 D6 0.00030 -0.00024 0.00064 0.00078 0.49100 D7 -0.07771 0.04399 -0.27107 -0.00279 -0.49466 D8 -0.00140 -0.00043 -0.00112 0.00000 0.15757 D9 -0.00064 0.01376 -0.01677 -0.00109 0.18243 D10 0.00024 -0.00069 0.00143 -0.00064 -0.00137 D11 -0.00141 0.01646 -0.01694 -0.00198 0.00255 D12 0.00119 -0.00029 0.00146 -0.00017 -0.00622 D13 0.00100 -0.00041 0.00103 0.00057 -0.00217 D7 D8 D9 D10 D11 D7 0.87489 D8 -0.15532 0.24093 D9 -0.16192 -0.12521 0.28748 D10 0.00309 0.00202 -0.00160 0.10200 D11 0.07660 0.00505 0.01467 -0.09611 0.22352 D12 0.00501 -0.00197 -0.00160 -0.03204 0.03237 D13 0.01437 -0.00089 0.01088 -0.04240 0.07892 D12 D13 D12 0.08934 D13 -0.01456 0.09898 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 114.60176 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68257 0.00271 0.00494 0.00037 0.00531 4.68788 B2 2.08416 -0.01165 -0.05378 0.00130 -0.05248 2.03168 B3 2.05571 -0.00137 -0.00788 0.00016 -0.00772 2.04799 B4 2.04583 0.00026 0.00235 -0.00002 0.00233 2.04817 B5 2.01076 0.00384 0.01333 -0.00022 0.01311 2.02386 B6 2.48623 -0.00162 0.00253 -0.00010 0.00243 2.48866 B7 2.07200 -0.00833 -0.03824 0.00086 -0.03737 2.03463 B8 4.12097 0.00180 0.00592 -0.00065 0.00527 4.12624 B9 2.98598 0.00234 -0.00317 -0.00063 -0.00380 2.98218 B10 2.06185 -0.00276 -0.01390 0.00028 -0.01361 2.04824 B11 2.84235 0.00106 0.00096 0.00013 0.00109 2.84344 B12 2.07470 -0.00883 -0.04091 0.00093 -0.03998 2.03472 B13 2.48676 0.00029 0.00201 -0.00009 0.00192 2.48867 B14 2.06800 -0.00865 -0.03774 0.00086 -0.03689 2.03111 B15 2.01131 0.00363 0.01278 -0.00021 0.01257 2.02388 A1 2.65497 -0.00017 0.00150 -0.00005 0.00146 2.65642 A2 1.56042 -0.00073 0.00105 -0.00043 0.00062 1.56104 A3 2.36127 -0.00046 -0.00075 -0.00079 -0.00155 2.35973 A4 1.60036 0.00006 -0.00222 0.00006 -0.00216 1.59820 A5 0.53501 -0.00326 -0.00089 -0.00013 -0.00102 0.53399 A6 2.09380 -0.00002 -0.00139 0.00002 -0.00137 2.09243 A7 2.39611 0.00253 0.00235 0.00044 0.00279 2.39890 A8 1.90933 0.01019 0.00024 0.00040 0.00064 1.90997 A9 1.89373 -0.00028 0.00020 0.00011 0.00031 1.89404 A10 1.90897 0.01089 0.00059 0.00039 0.00098 1.90995 A11 2.03560 0.00002 0.00082 -0.00012 0.00071 2.03630 A12 2.14491 0.00314 0.00066 0.00030 0.00095 2.14587 A13 2.12965 -0.00014 0.00083 -0.00007 0.00075 2.13041 A14 2.13025 -0.00008 -0.00207 0.00002 -0.00205 2.12820 D1 2.76996 -0.00104 -0.00618 -0.00147 -0.00765 2.76231 D2 0.75310 0.00111 -0.00607 -0.00050 -0.00657 0.74653 D3 -0.49708 0.00111 -0.00496 -0.00028 -0.00524 -0.50232 D4 2.52564 0.00183 -0.00248 0.00129 -0.00119 2.52445 D5 2.99337 0.00006 0.00169 0.00160 0.00329 2.99666 D6 1.41121 0.00407 -0.00521 0.00242 -0.00279 1.40842 D7 1.42059 0.00532 -0.00220 0.00176 -0.00044 1.42015 D8 1.10666 -0.00206 0.00422 -0.00091 0.00331 1.10998 D9 -1.00357 -0.00819 0.00313 -0.00098 0.00215 -1.00141 D10 -1.57761 0.00139 -0.00343 0.00020 -0.00324 -1.58085 D11 1.42019 0.00732 -0.00179 0.00175 -0.00004 1.42015 D12 -3.00818 -0.00103 -0.00196 -0.00149 -0.00344 -3.01162 D13 0.14031 -0.00022 -0.00310 -0.00185 -0.00495 0.13536 Item Value Threshold Pt 42 Converged? Maximum Force 0.011652 0.000450 NO RMS Force 0.004486 0.000300 NO Maximum Displacement 0.052480 0.001800 NO RMS Displacement 0.013810 0.001200 NO Predicted change in energy=-1.348203D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.480720( 1) 3 3 H 2 1.075121( 2) 1 152.202( 16) 4 4 H 1 1.083750( 3) 2 89.441( 17) 3 158.269( 30) 0 5 5 H 1 1.083842( 4) 2 135.202( 18) 3 42.773( 31) 0 6 6 H 2 1.070982( 5) 1 91.570( 19) 4 -28.781( 32) 0 7 7 C 2 1.316940( 6) 1 30.595( 20) 4 144.640( 33) 0 8 8 H 7 1.076677( 7) 2 119.887( 21) 1 171.696( 34) 0 9 9 H 1 2.183510( 8) 7 137.447( 22) 2 80.696( 35) 0 10 10 C 1 1.578104( 9) 7 109.433( 23) 2 81.369( 36) 0 11 11 H 10 1.083880( 10) 1 108.521( 24) 7 63.597( 37) 0 12 12 C 10 1.504682( 11) 1 109.432( 25) 7 -57.377( 38) 0 13 13 H 12 1.076729( 12) 10 116.672( 26) 1 -90.576( 39) 0 14 14 C 12 1.316949( 13) 10 122.949( 27) 1 81.369( 40) 0 15 15 H 14 1.074817( 14) 12 122.063( 28) 10 -172.553( 41) 0 16 16 H 14 1.070992( 15) 12 121.937( 29) 10 7.756( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.480720 3 1 0 0.501392 0.000000 3.431767 4 1 0 -1.006679 -0.401246 0.010572 5 1 0 0.560581 -0.518612 -0.769093 6 1 0 -1.062487 0.131387 2.510065 7 6 0 0.651413 -0.157936 1.347121 8 1 0 1.721275 -0.278603 1.355445 9 1 0 -0.560712 1.635384 -1.333731 10 6 0 -0.074953 1.532143 -0.370582 11 1 0 0.935279 1.914351 -0.460835 12 6 0 -0.830688 2.269989 0.701106 13 1 0 -1.895170 2.360433 0.566775 14 6 0 -0.276895 2.655015 1.832222 15 1 0 -0.853665 3.075641 2.635741 16 1 0 0.776926 2.571873 2.004187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480720 0.000000 3 H 3.468201 1.075121 0.000000 4 H 1.083750 2.697412 3.760299 0.000000 5 H 1.083842 3.338337 4.233166 1.754411 0.000000 6 H 2.728840 1.070982 1.820032 2.556223 3.716144 7 C 1.504665 1.316940 2.095997 2.143555 2.148650 8 H 2.208537 2.075247 2.424221 3.043921 2.432792 9 H 2.183510 4.187949 5.149031 2.480706 2.493154 10 C 1.578104 3.237747 4.139746 2.179767 2.183647 11 H 2.179875 3.632111 4.359513 3.058662 2.480873 12 C 2.516832 3.001653 3.792598 2.764653 3.445782 13 H 3.079699 3.581411 4.418522 2.953921 4.012999 14 C 3.237717 2.747057 3.195838 3.632041 4.188092 15 H 4.139497 3.195676 3.453897 4.359319 5.148946 16 H 3.351852 2.728595 2.954393 3.999398 4.158003 6 7 8 9 10 6 H 0.000000 7 C 2.091315 0.000000 8 H 3.041475 1.076677 0.000000 9 H 4.157950 3.445607 4.012789 0.000000 10 C 3.351935 2.516839 3.079676 1.083640 0.000000 11 H 3.999534 2.764717 2.953931 1.754353 1.083880 12 C 2.810637 2.916981 3.665515 2.148528 1.504682 13 H 3.072195 3.665543 4.545898 2.432775 2.208595 14 C 2.728612 3.001628 3.581356 3.338181 2.480719 15 H 2.954325 3.792337 4.418192 4.232831 3.467961 16 H 3.097632 2.810578 3.072113 3.715909 2.728784 11 12 13 14 15 11 H 0.000000 12 C 2.143648 0.000000 13 H 3.044078 1.076729 0.000000 14 C 2.697418 1.316949 2.075318 0.000000 15 H 3.760013 2.095809 2.424227 1.074817 0.000000 16 H 2.556120 2.091310 3.041538 1.070992 1.819743 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2018 C2-C1-H4= 89.4411 C2-C1-H5=135.2023 H4-C1-H5=108.0713 C1-C2-H6= 91.5701 H3-C2-H6=116.0032 C1-C2-C7= 30.5954 H3-C2-C7=122.0572 H6-C2-C7=121.939 C2-C7-H8=119.8873 C2-C1-H9=127.6488 H4-C1-H9= 92.5634 H5-C1-H9= 93.3112 C2-C1-C10=103.5814 H4-C1-C10=108.5196 H5-C1-C10=108.8136 H9-C1-C10= 28.0191 C1-C10-H11=108.5205 C1-C10-C12=109.432 H11-C10-C12=110.7639 C10-C12-H13=116.6716 C10-C12-C14=122.949 H13-C12-C14=119.8892 C12-C14-H15=122.0632 C12-C14-H16=121.9368 H15-C14-H16=115.9993 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760067 1.217626 -0.211621 2 6 0 1.341087 -1.192578 -0.297091 3 1 0 1.720976 -2.095578 0.145810 4 1 0 0.816301 1.258652 -1.293133 5 1 0 1.232894 2.109186 0.183688 6 1 0 0.894055 -1.296230 -1.264779 7 6 0 1.425085 -0.027103 0.310315 8 1 0 1.873386 0.037762 1.287071 9 1 0 -1.233058 2.108908 -0.183587 10 6 0 -0.760223 1.217550 0.211615 11 1 0 -0.816486 1.258525 1.293258 12 6 0 -1.425099 -0.027262 -0.310353 13 1 0 -1.873412 0.037565 -1.287163 14 6 0 -1.340945 -1.192725 0.297075 15 1 0 -1.720608 -2.095579 -0.145577 16 1 0 -0.893879 -1.296264 1.264771 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6082618 3.6000872 2.3078354 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7708445231 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.676703078 A.U. after 10 cycles Convg = 0.8801D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.15D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001170522 0.001207943 0.001166736 2 6 0.003641711 -0.012818060 0.003198036 3 1 0.000009236 -0.001915464 -0.000574793 4 1 -0.000012702 0.000240861 0.000232025 5 1 -0.000253874 -0.000019636 0.000003184 6 1 0.000076958 -0.000771423 0.000432408 7 6 0.001585900 -0.002997621 0.000083144 8 1 -0.000517693 -0.000367289 -0.000214532 9 1 0.000190217 0.000036476 -0.000109731 10 6 0.001184864 -0.000502982 0.001795699 11 1 -0.000094396 -0.000143324 0.000325823 12 6 -0.001545886 0.002679562 -0.001411338 13 1 0.000577250 0.000239643 -0.000308534 14 6 -0.003515897 0.012719788 -0.003422274 15 1 -0.000055554 0.001531711 -0.001215547 16 1 -0.000099614 0.000879816 0.000019695 ------------------------------------------------------------------- Cartesian Forces: Max 0.012818060 RMS 0.002945673 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009557( 1) 3 H 2 -0.000504( 2) 1 -0.000561( 16) 4 H 1 -0.000075( 3) 2 -0.000477( 17) 3 -0.002084( 30) 0 5 H 1 -0.000124( 4) 2 0.000247( 18) 3 0.000270( 31) 0 6 H 2 -0.000159( 5) 1 0.000884( 19) 4 0.001530( 32) 0 7 C 2 -0.011450( 6) 1 -0.016826( 20) 4 0.001022( 33) 0 8 H 7 -0.000475( 7) 2 0.000491( 21) 1 0.000717( 34) 0 9 H 1 0.000045( 8) 7 -0.000084( 22) 2 0.000605( 35) 0 10 C 1 0.018056( 9) 7 0.077041( 23) 2 0.028549( 36) 0 11 H 10 -0.000166( 10) 1 -0.000343( 24) 7 -0.000550( 37) 0 12 C 10 0.006668( 11) 1 0.076866( 25) 7 -0.018699( 38) 0 13 H 12 -0.000512( 12) 10 -0.000370( 26) 1 -0.000794( 39) 0 14 C 12 -0.001086( 13) 10 0.021716( 27) 1 0.030787( 40) 0 15 H 14 -0.000279( 14) 12 -0.001129( 28) 10 -0.003192( 41) 0 16 H 14 -0.000163( 15) 12 0.000760( 29) 10 0.001349( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.077041143 RMS 0.019105795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 40 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28486 B2 0.00100 0.39270 B3 0.00150 -0.00009 0.37143 B4 0.00691 0.00028 0.00406 0.37156 B5 -0.00184 0.00327 0.00067 -0.00015 0.40326 B6 -0.18114 0.00371 0.00426 -0.00720 0.00882 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00082 0.00010 0.00043 0.00059 0.00010 B9 0.02862 0.00051 0.00575 0.00500 -0.00305 B10 0.00001 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00527 0.00007 0.00018 -0.00066 0.00067 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00328 -0.00018 0.00035 -0.00008 0.00158 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00070 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00883 0.00078 0.00094 0.00108 -0.02129 A2 0.00964 -0.00093 -0.00364 -0.01618 0.00222 A3 0.07964 0.00215 -0.00687 0.00072 -0.00016 A4 0.00007 -0.02267 0.00137 -0.00060 -0.00063 A5 0.42602 -0.03504 0.02891 -0.00787 0.03618 A6 -0.00663 -0.00181 -0.00398 0.00118 0.00528 A7 -0.00692 -0.00027 0.00305 0.00282 -0.00052 A8 0.07072 0.00163 -0.01160 -0.01220 -0.00743 A9 -0.00200 0.00014 0.00397 -0.00065 -0.00024 A10 0.02811 0.00196 -0.00313 0.00569 -0.01155 A11 0.00021 0.00014 0.00109 -0.00012 0.00004 A12 -0.00071 0.00057 -0.00004 0.00035 0.00081 A13 0.00016 -0.00005 0.00006 0.00003 -0.00011 A14 0.00030 -0.00023 -0.00023 0.00004 -0.00010 D1 -0.00348 0.00038 0.01377 0.00396 -0.00213 D2 0.00437 -0.00010 -0.01454 -0.00415 0.00040 D3 0.00981 0.00162 -0.00219 -0.00054 -0.00725 D4 -0.00508 -0.00211 -0.00758 0.01105 0.01031 D5 -0.00305 -0.00037 -0.00016 0.00057 0.00075 D6 -0.00011 -0.00006 -0.00063 -0.00003 -0.00016 D7 0.04507 0.00186 0.01332 -0.01422 -0.01465 D8 -0.00147 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00065 0.00069 -0.00158 0.00062 -0.00451 D10 0.00045 0.00014 -0.00057 0.00025 -0.00050 D11 0.00081 0.00080 -0.00099 -0.00034 -0.00301 D12 -0.00044 -0.00015 0.00001 0.00038 -0.00059 D13 0.00061 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85536 B7 0.01251 0.38677 B8 -0.00006 0.00037 0.22523 B9 -0.02959 0.00032 -0.10921 0.34023 B10 0.00054 0.00040 -0.00040 0.00912 0.37114 B11 0.00724 -0.00020 -0.00549 0.03977 0.00498 B12 -0.00012 -0.00005 0.00090 0.00035 -0.00028 B13 -0.00220 -0.00003 -0.00040 -0.00525 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00103 0.00006 0.00006 -0.00310 0.00067 A1 0.02896 -0.00217 0.00009 -0.00043 0.00006 A2 0.02756 0.00451 0.00046 -0.01015 -0.00032 A3 -0.09255 -0.00109 0.00197 -0.03032 0.00005 A4 0.04072 0.00535 0.00011 0.00463 -0.00022 A5 -0.14364 0.05038 0.00012 0.01910 0.00166 A6 0.01380 0.00450 -0.00040 0.00019 -0.00100 A7 0.00145 -0.00112 0.63580 -0.19837 0.02532 A8 -0.06773 0.00254 -0.61814 0.32207 -0.03050 A9 0.00026 0.00091 0.00360 0.03103 -0.00300 A10 -0.03036 -0.00014 0.00677 0.17007 -0.00884 A11 0.00010 0.00001 0.00054 -0.00117 0.00392 A12 0.00129 0.00061 -0.00257 0.03991 -0.00479 A13 -0.00035 0.00024 -0.00002 0.00093 0.00069 A14 -0.00082 0.00029 0.00003 0.00364 0.00152 D1 0.00331 0.00039 0.00228 -0.02174 0.00048 D2 -0.00110 -0.00066 -0.00165 0.02263 -0.00047 D3 -0.01063 -0.00083 0.00100 0.00858 0.00013 D4 0.02204 0.00165 0.00008 -0.03289 -0.00463 D5 0.00156 0.00262 -0.00042 -0.00016 0.00067 D6 -0.00009 0.00041 -0.01935 0.01289 -0.02670 D7 -0.04660 -0.00076 0.01893 0.04329 0.02929 D8 0.00078 0.00003 0.00748 -0.02212 -0.00429 D9 0.01080 0.00013 -0.01270 -0.00524 -0.01451 D10 -0.00076 0.00008 -0.00013 0.00031 0.00064 D11 -0.00010 0.00054 -0.00046 0.05180 -0.00064 D12 0.00105 0.00006 0.00054 0.00186 -0.00150 D13 -0.00094 0.00035 0.00022 0.00795 -0.00177 B11 B12 B13 B14 B15 B11 0.31669 B12 0.00465 0.38665 B13 0.01720 0.00743 0.73095 B14 -0.00046 0.00126 0.00611 0.39341 B15 -0.00002 -0.00014 0.00537 0.00327 0.40324 A1 0.00012 0.00022 -0.00021 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00100 -0.00007 -0.00004 A3 -0.00261 -0.00044 -0.00163 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00075 -0.00020 -0.00009 A5 -0.00880 -0.00124 0.00579 -0.00058 0.00038 A6 0.00020 -0.00002 -0.00072 -0.00016 0.00003 A7 0.05284 0.00316 0.00639 0.00319 -0.00118 A8 -0.03331 -0.00419 -0.00745 -0.00142 -0.01047 A9 -0.02705 -0.00227 0.00318 0.00033 -0.00146 A10 0.00893 -0.00043 -0.01194 0.00053 -0.00903 A11 0.03544 -0.00405 -0.04245 0.00174 -0.00511 A12 0.06190 -0.02508 0.00486 0.00816 -0.01504 A13 0.00536 -0.00223 0.04018 0.00085 -0.02161 A14 -0.00127 0.00540 0.04167 -0.02272 -0.00014 D1 -0.00187 -0.00056 -0.00075 -0.00019 -0.00043 D2 0.00175 0.00061 0.00101 0.00010 0.00011 D3 0.00105 0.00039 -0.00094 0.00038 0.00029 D4 0.00477 -0.00073 0.00109 -0.00032 0.00040 D5 -0.00045 -0.00008 0.00049 -0.00012 0.00048 D6 0.04807 -0.00200 0.00991 0.00192 0.00040 D7 -0.05506 0.00250 -0.00909 -0.00106 -0.00436 D8 0.03471 0.00387 -0.00158 -0.00083 0.00182 D9 -0.00156 -0.00533 0.01738 0.00290 -0.00605 D10 0.00622 -0.00322 -0.00299 0.00060 -0.00141 D11 0.01990 0.00219 0.01141 0.00076 -0.01257 D12 0.00119 -0.00023 0.00017 0.00043 -0.00055 D13 0.00705 -0.00039 0.00097 0.00005 -0.00617 A1 A2 A3 A4 A5 A1 0.26965 A2 0.00075 0.27400 A3 0.00582 0.03341 0.27981 A4 0.11808 0.00119 -0.00091 0.27653 A5 -0.17339 0.19666 -0.07502 0.14729 2.49830 A6 -0.00344 -0.02004 0.00653 0.01813 -0.27364 A7 -0.00064 -0.00023 -0.00774 -0.00018 -0.01218 A8 0.00070 0.02783 0.07601 0.01312 0.02680 A9 0.00018 -0.00785 0.00634 -0.00045 -0.01146 A10 0.00010 0.00739 -0.02327 0.01563 -0.06626 A11 0.00012 -0.00092 0.00014 0.00030 -0.00299 A12 0.00104 -0.00098 -0.00251 0.00002 -0.00933 A13 0.00043 -0.00004 -0.00062 -0.00007 -0.00154 A14 -0.00019 -0.00002 -0.00010 -0.00051 0.00059 D1 0.00405 -0.07869 -0.00372 0.00617 -0.01710 D2 0.00133 0.07725 0.00127 0.00080 0.00415 D3 -0.00461 -0.00215 -0.00276 -0.00588 -0.00134 D4 0.00049 0.09270 -0.02680 -0.00098 0.11386 D5 -0.00507 -0.00072 0.00076 0.00091 0.00924 D6 -0.00010 -0.00215 0.00200 -0.00014 0.00373 D7 -0.00209 -0.02163 0.09370 0.01534 -0.07669 D8 -0.00004 0.00271 -0.00007 -0.00017 -0.00047 D9 -0.00276 0.00430 -0.00475 0.00164 0.00363 D10 -0.00043 0.00007 -0.00092 -0.00029 -0.00033 D11 -0.00066 0.00010 -0.00070 0.00323 -0.01605 D12 -0.00003 0.00024 -0.00184 0.00076 0.00111 D13 -0.00010 -0.00053 -0.00163 -0.00024 0.00331 A6 A7 A8 A9 A10 A6 0.29785 A7 0.00216 3.57585 A8 -0.00219 -3.61742 4.45144 A9 -0.00132 -0.07349 0.05372 0.27100 A10 -0.00016 -0.09888 0.49788 0.04826 0.78101 A11 0.00018 -0.00911 0.00751 -0.01302 -0.00932 A12 -0.00131 0.04702 0.04013 0.00796 0.05833 A13 0.00000 0.00644 -0.00672 0.00031 -0.00015 A14 -0.00026 -0.00349 0.01646 0.00013 0.01034 D1 0.00016 -0.00820 0.06528 0.00392 -0.01494 D2 0.00042 0.00672 -0.05641 -0.00415 0.01509 D3 0.00090 -0.00313 0.04483 0.00073 0.04058 D4 -0.01008 0.00017 -0.00953 -0.03320 -0.01701 D5 -0.00634 0.00036 -0.00951 0.00072 -0.00323 D6 -0.00183 -0.02657 0.03182 0.09009 -0.10689 D7 -0.00068 0.02592 0.15789 -0.06167 0.25044 D8 0.00057 -0.13739 0.14554 -0.01215 -0.06894 D9 0.00047 0.15628 -0.24492 0.07393 -0.08904 D10 0.00003 -0.00385 0.00685 -0.00488 0.00720 D11 -0.00024 -0.00897 0.18018 -0.00095 0.17320 D12 0.00030 -0.00536 0.00445 0.00247 0.01778 D13 0.00009 -0.00399 0.03765 0.00309 0.03931 A11 A12 A13 A14 D1 A11 0.29679 A12 0.15317 0.40441 A13 0.00323 0.02535 0.27209 A14 -0.01824 -0.01331 0.11927 0.27673 D1 -0.00148 -0.00061 -0.00026 0.00043 0.15481 D2 0.00131 0.00036 0.00034 -0.00002 -0.12665 D3 -0.00002 -0.00106 -0.00015 -0.00021 -0.00997 D4 0.00026 0.00174 0.00031 0.00030 -0.07636 D5 0.00010 -0.00088 0.00040 0.00027 0.01725 D6 -0.00667 0.03480 0.00642 0.00043 -0.00039 D7 0.00569 -0.02260 -0.00783 0.00095 0.07862 D8 0.01619 -0.00064 0.00037 0.00134 0.00148 D9 -0.02343 0.02843 0.00154 -0.00044 0.00071 D10 0.01337 0.01420 0.00022 0.00032 -0.00020 D11 -0.00786 0.05400 -0.00220 0.01223 0.00186 D12 0.00348 0.00057 -0.00362 -0.00043 -0.00080 D13 0.00468 0.01501 0.00052 0.00387 -0.00112 D2 D3 D4 D5 D6 D2 0.12623 D3 0.00002 0.13886 D4 0.05710 -0.13209 0.40796 D5 -0.00016 0.04889 -0.06921 0.09557 D6 0.00029 -0.00024 0.00069 0.00076 0.49979 D7 -0.07791 0.04445 -0.27214 -0.00273 -0.50347 D8 -0.00140 -0.00043 -0.00111 0.00000 0.15704 D9 -0.00063 0.01372 -0.01663 -0.00104 0.18058 D10 0.00025 -0.00071 0.00149 -0.00064 -0.00132 D11 -0.00140 0.01648 -0.01696 -0.00198 0.00256 D12 0.00119 -0.00029 0.00146 -0.00018 -0.00618 D13 0.00100 -0.00048 0.00112 0.00060 -0.00219 D7 D8 D9 D10 D11 D7 0.88512 D8 -0.15479 0.24092 D9 -0.15992 -0.12505 0.28590 D10 0.00301 0.00193 -0.00156 0.10272 D11 0.07695 0.00508 0.01494 -0.09693 0.22532 D12 0.00501 -0.00203 -0.00156 -0.03219 0.03248 D13 0.01437 -0.00097 0.01092 -0.04256 0.07948 D12 D13 D12 0.08958 D13 -0.01479 0.09965 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 105.05633 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68788 0.00006 -0.00053 0.00154 0.00101 4.68889 B2 2.03168 -0.00084 0.00046 -0.00246 -0.00200 2.02969 B3 2.04799 -0.00012 0.00008 -0.00038 -0.00029 2.04770 B4 2.04817 0.00004 -0.00006 0.00020 0.00014 2.04830 B5 2.02386 0.00023 -0.00019 0.00076 0.00058 2.02444 B6 2.48866 0.00003 0.00002 0.00002 0.00004 2.48870 B7 2.03463 -0.00060 0.00036 -0.00178 -0.00142 2.03321 B8 4.12624 0.00012 0.00047 -0.00117 -0.00070 4.12554 B9 2.98218 -0.00006 0.00071 -0.00194 -0.00124 2.98095 B10 2.04824 -0.00022 0.00015 -0.00067 -0.00052 2.04772 B11 2.84344 0.00000 -0.00017 0.00050 0.00034 2.84377 B12 2.03472 -0.00064 0.00038 -0.00190 -0.00152 2.03321 B13 2.48867 0.00003 0.00002 -0.00001 0.00002 2.48869 B14 2.03111 -0.00060 0.00036 -0.00176 -0.00141 2.02970 B15 2.02388 0.00022 -0.00018 0.00074 0.00056 2.02444 A1 2.65642 0.00002 0.00000 0.00003 0.00003 2.65645 A2 1.56104 0.00001 0.00041 -0.00114 -0.00073 1.56031 A3 2.35973 -0.00001 0.00083 -0.00231 -0.00149 2.35824 A4 1.59820 -0.00002 0.00002 -0.00011 -0.00010 1.59810 A5 0.53399 -0.00001 0.00015 -0.00041 -0.00026 0.53373 A6 2.09243 -0.00001 0.00002 -0.00008 -0.00005 2.09237 A7 2.39890 0.00012 -0.00051 0.00144 0.00093 2.39984 A8 1.90997 -0.00004 -0.00040 0.00111 0.00070 1.91067 A9 1.89404 0.00001 -0.00012 0.00037 0.00025 1.89429 A10 1.90995 0.00003 -0.00041 0.00112 0.00072 1.91067 A11 2.03630 0.00002 0.00008 -0.00019 -0.00011 2.03619 A12 2.14587 0.00001 -0.00030 0.00080 0.00050 2.14636 A13 2.13041 0.00001 0.00005 -0.00012 -0.00007 2.13034 A14 2.12820 -0.00002 0.00005 -0.00017 -0.00012 2.12808 D1 2.76231 -0.00001 0.00162 -0.00439 -0.00277 2.75954 D2 0.74653 -0.00001 0.00063 -0.00164 -0.00101 0.74552 D3 -0.50232 -0.00003 0.00039 -0.00106 -0.00066 -0.50298 D4 2.52445 0.00001 -0.00126 0.00354 0.00228 2.52673 D5 2.99666 0.00001 -0.00166 0.00461 0.00295 2.99961 D6 1.40842 -0.00001 -0.00236 0.00668 0.00432 1.41274 D7 1.42015 0.00001 -0.00175 0.00495 0.00320 1.42335 D8 1.10998 0.00002 0.00085 -0.00246 -0.00161 1.10836 D9 -1.00141 0.00003 0.00097 -0.00284 -0.00187 -1.00329 D10 -1.58085 0.00000 -0.00014 0.00049 0.00034 -1.58050 D11 1.42015 0.00001 -0.00176 0.00497 0.00321 1.42337 D12 -3.01162 -0.00002 0.00155 -0.00430 -0.00275 -3.01437 D13 0.13536 -0.00002 0.00195 -0.00545 -0.00349 0.13187 Item Value Threshold Pt 42 Converged? Maximum Force 0.000841 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.004321 0.001800 NO RMS Displacement 0.001602 0.001200 NO Predicted change in energy=-6.018378D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.481254( 1) 3 3 H 2 1.074064( 2) 1 152.204( 16) 4 4 H 1 1.083595( 3) 2 89.399( 17) 3 158.110( 30) 0 5 5 H 1 1.083916( 4) 2 135.117( 18) 3 42.715( 31) 0 6 6 H 2 1.071287( 5) 1 91.565( 19) 4 -28.819( 32) 0 7 7 C 2 1.316961( 6) 1 30.580( 20) 4 144.771( 33) 0 8 8 H 7 1.075927( 7) 2 119.884( 21) 1 171.865( 34) 0 9 9 H 1 2.183140( 8) 7 137.501( 22) 2 80.944( 35) 0 10 10 C 1 1.577449( 9) 7 109.474( 23) 2 81.552( 36) 0 11 11 H 10 1.083605( 10) 1 108.535( 24) 7 63.505( 37) 0 12 12 C 10 1.504860( 11) 1 109.473( 25) 7 -57.484( 38) 0 13 13 H 12 1.075926( 12) 10 116.665( 26) 1 -90.556( 39) 0 14 14 C 12 1.316958( 13) 10 122.978( 27) 1 81.553( 40) 0 15 15 H 14 1.074073( 14) 12 122.059( 28) 10 -172.711( 41) 0 16 16 H 14 1.071287( 15) 12 121.930( 29) 10 7.555( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.481254 3 1 0 0.500870 0.000000 3.431382 4 1 0 -1.005412 -0.403975 0.011359 5 1 0 0.561982 -0.518857 -0.768009 6 1 0 -1.063067 0.129180 2.510505 7 6 0 0.651924 -0.154574 1.347461 8 1 0 1.721340 -0.272472 1.355756 9 1 0 -0.563536 1.630507 -1.337899 10 6 0 -0.078797 1.530543 -0.373600 11 1 0 0.930105 1.915625 -0.463190 12 6 0 -0.838488 2.269292 0.694915 13 1 0 -1.902195 2.356214 0.558576 14 6 0 -0.287440 2.662040 1.824726 15 1 0 -0.866217 3.085195 2.624468 16 1 0 0.766561 2.582032 1.998899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.481254 0.000000 3 H 3.467745 1.074064 0.000000 4 H 1.083595 2.697115 3.758808 0.000000 5 H 1.083916 3.338076 4.231766 1.754234 0.000000 6 H 2.729365 1.071287 1.819506 2.556033 3.716099 7 C 1.504842 1.316961 2.095099 2.143393 2.148489 8 H 2.208014 2.074608 2.423224 3.043004 2.432118 9 H 2.183140 4.190711 5.151462 2.480901 2.492254 10 C 1.577449 3.240210 4.142036 2.179258 2.183162 11 H 2.179280 3.633795 4.361371 3.058099 2.480954 12 C 2.517072 3.007284 3.798924 2.764320 3.446046 13 H 3.079302 3.587030 4.424871 2.953355 4.012235 14 C 3.240170 2.756829 3.207683 3.633762 4.190692 15 H 4.142052 3.207690 3.469650 4.361424 5.151490 16 H 3.354117 2.736270 2.964708 4.000805 4.160907 6 7 8 9 10 6 H 0.000000 7 C 2.091503 0.000000 8 H 3.041002 1.075927 0.000000 9 H 4.160977 3.446014 4.012203 0.000000 10 C 3.354201 2.517066 3.079290 1.083900 0.000000 11 H 4.000873 2.764338 2.953369 1.754244 1.083605 12 C 2.815472 2.919293 3.667424 2.148482 1.504860 13 H 3.077961 3.667414 4.547032 2.432134 2.208046 14 C 2.736287 3.007241 3.586989 3.338036 2.481220 15 H 2.964753 3.798896 4.424818 4.231795 3.467764 16 H 3.102542 2.815409 3.077894 3.716016 2.729287 11 12 13 14 15 11 H 0.000000 12 C 2.143411 0.000000 13 H 3.043033 1.075926 0.000000 14 C 2.697056 1.316958 2.074633 0.000000 15 H 3.758764 2.095148 2.423340 1.074073 0.000000 16 H 2.555920 2.091498 3.041017 1.071287 1.819471 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2036 C2-C1-H4= 89.3994 C2-C1-H5=135.1171 H4-C1-H5=108.0612 C1-C2-H6= 91.5646 H3-C2-H6=116.0146 C1-C2-C7= 30.5803 H3-C2-C7=122.0549 H6-C2-C7=121.93 C2-C7-H8=119.8843 C2-C1-H9=127.7946 H4-C1-H9= 92.5996 H5-C1-H9= 93.2748 C2-C1-C10=103.7 H4-C1-C10=108.5335 H5-C1-C10=108.8166 H9-C1-C10= 28.0313 C1-C10-H11=108.5346 C1-C10-C12=109.473 H11-C10-C12=110.7489 C10-C12-H13=116.6652 C10-C12-C14=122.9775 H13-C12-C14=119.887 C12-C14-H15=122.0593 C12-C14-H16=121.9298 H15-C14-H16=116.0104 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759786 1.217036 0.211496 2 6 0 -1.346159 -1.192431 0.296701 3 1 0 -1.728815 -2.093378 -0.145432 4 1 0 -0.816307 1.257333 1.292865 5 1 0 -1.232512 2.109014 -0.183194 6 1 0 -0.898757 -1.297212 1.264435 7 6 0 -1.426074 -0.026906 -0.311206 8 1 0 -1.873985 0.039040 -1.287242 9 1 0 1.232666 2.108907 0.183179 10 6 0 0.759889 1.216976 -0.211510 11 1 0 0.816435 1.257234 -1.292889 12 6 0 1.426087 -0.027015 0.311243 13 1 0 1.873990 0.038900 1.287283 14 6 0 1.346048 -1.192508 -0.296704 15 1 0 1.728631 -2.093553 0.145314 16 1 0 0.898623 -1.297205 -1.264436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6108208 3.5882591 2.3036882 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6871231545 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.677054544 A.U. after 13 cycles Convg = 0.2163D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.29D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001055864 0.001161843 0.001172603 2 6 0.003130329 -0.012488771 0.002417501 3 1 0.000373944 -0.001863038 0.000109654 4 1 -0.000120863 0.000198305 0.000234920 5 1 -0.000269910 -0.000006169 0.000023478 6 1 0.000267096 -0.000792624 0.000411588 7 6 0.000984242 -0.002928812 0.000136611 8 1 0.000036438 -0.000420739 -0.000212449 9 1 0.000264869 0.000023540 0.000029049 10 6 0.000928508 -0.000475081 0.001670014 11 1 0.000089235 -0.000069871 0.000308444 12 6 -0.000919675 0.002641769 -0.001301128 13 1 -0.000008997 0.000278372 -0.000382771 14 6 -0.003067568 0.012160768 -0.003802362 15 1 -0.000348809 0.001694039 -0.000792078 16 1 -0.000282973 0.000886469 -0.000023073 ------------------------------------------------------------------- Cartesian Forces: Max 0.012488771 RMS 0.002813476 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009365( 1) 3 H 2 0.000271( 2) 1 -0.000568( 16) 4 H 1 0.000041( 3) 2 -0.000480( 17) 3 -0.002035( 30) 0 5 H 1 -0.000154( 4) 2 0.000248( 18) 3 0.000271( 31) 0 6 H 2 -0.000349( 5) 1 0.000853( 19) 4 0.001527( 32) 0 7 C 2 -0.011286( 6) 1 -0.016527( 20) 4 0.000976( 33) 0 8 H 7 0.000081( 7) 2 0.000493( 21) 1 0.000701( 34) 0 9 H 1 -0.000069( 8) 7 -0.000536( 22) 2 0.000623( 35) 0 10 C 1 0.017812( 9) 7 0.075861( 23) 2 0.027865( 36) 0 11 H 10 0.000033( 10) 1 -0.000336( 24) 7 -0.000549( 37) 0 12 C 10 0.006532( 11) 1 0.075233( 25) 7 -0.018561( 38) 0 13 H 12 0.000080( 12) 10 -0.000379( 26) 1 -0.000777( 39) 0 14 C 12 -0.001113( 13) 10 0.021266( 27) 1 0.030107( 40) 0 15 H 14 0.000266( 14) 12 -0.001105( 28) 10 -0.003102( 41) 0 16 H 14 -0.000348( 15) 12 0.000740( 29) 10 0.001343( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.075860906 RMS 0.018752144 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 41 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28461 B2 0.00100 0.39516 B3 0.00150 -0.00009 0.37177 B4 0.00692 0.00028 0.00406 0.37138 B5 -0.00183 0.00327 0.00067 -0.00015 0.40254 B6 -0.18110 0.00370 0.00426 -0.00721 0.00884 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00083 0.00010 0.00043 0.00059 0.00010 B9 0.02831 0.00051 0.00577 0.00503 -0.00302 B10 0.00002 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00517 0.00008 0.00020 -0.00066 0.00065 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00318 -0.00018 0.00035 -0.00008 0.00157 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00068 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00879 0.00080 0.00093 0.00108 -0.02134 A2 0.00960 -0.00093 -0.00365 -0.01615 0.00222 A3 0.07957 0.00214 -0.00683 0.00072 -0.00016 A4 0.00001 -0.02263 0.00137 -0.00060 -0.00061 A5 0.42578 -0.03502 0.02892 -0.00784 0.03621 A6 -0.00665 -0.00181 -0.00398 0.00117 0.00528 A7 -0.00692 -0.00027 0.00304 0.00284 -0.00052 A8 0.07027 0.00165 -0.01159 -0.01221 -0.00736 A9 -0.00197 0.00014 0.00398 -0.00065 -0.00024 A10 0.02757 0.00196 -0.00311 0.00572 -0.01144 A11 0.00020 0.00013 0.00110 -0.00012 0.00004 A12 -0.00065 0.00057 -0.00002 0.00035 0.00079 A13 0.00016 -0.00005 0.00006 0.00003 -0.00011 A14 0.00030 -0.00022 -0.00023 0.00004 -0.00010 D1 -0.00359 0.00037 0.01380 0.00396 -0.00210 D2 0.00450 -0.00009 -0.01457 -0.00415 0.00040 D3 0.00964 0.00160 -0.00218 -0.00054 -0.00710 D4 -0.00489 -0.00208 -0.00763 0.01109 0.01014 D5 -0.00307 -0.00036 -0.00016 0.00058 0.00074 D6 -0.00010 -0.00006 -0.00063 -0.00002 -0.00016 D7 0.04451 0.00186 0.01333 -0.01425 -0.01445 D8 -0.00148 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00076 0.00068 -0.00158 0.00062 -0.00442 D10 0.00044 0.00014 -0.00057 0.00025 -0.00049 D11 0.00081 0.00082 -0.00098 -0.00033 -0.00299 D12 -0.00044 -0.00015 0.00001 0.00039 -0.00058 D13 0.00059 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85546 B7 0.01249 0.38850 B8 -0.00006 0.00037 0.22504 B9 -0.02928 0.00033 -0.10913 0.34006 B10 0.00053 0.00040 -0.00040 0.00913 0.37175 B11 0.00708 -0.00019 -0.00547 0.03949 0.00497 B12 -0.00012 -0.00005 0.00090 0.00036 -0.00028 B13 -0.00205 -0.00003 -0.00041 -0.00522 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00104 0.00006 0.00006 -0.00307 0.00067 A1 0.02904 -0.00217 0.00010 -0.00043 0.00006 A2 0.02768 0.00451 0.00046 -0.01023 -0.00033 A3 -0.09248 -0.00109 0.00198 -0.03042 0.00005 A4 0.04078 0.00535 0.00011 0.00453 -0.00022 A5 -0.14359 0.05035 0.00012 0.01925 0.00167 A6 0.01382 0.00450 -0.00040 0.00021 -0.00100 A7 0.00146 -0.00112 0.63445 -0.19748 0.02541 A8 -0.06721 0.00255 -0.61673 0.31813 -0.03054 A9 0.00022 0.00091 0.00359 0.03105 -0.00297 A10 -0.02991 -0.00013 0.00680 0.16705 -0.00882 A11 0.00010 0.00001 0.00054 -0.00118 0.00392 A12 0.00115 0.00061 -0.00255 0.03928 -0.00482 A13 -0.00033 0.00024 -0.00002 0.00093 0.00069 A14 -0.00080 0.00029 0.00003 0.00357 0.00152 D1 0.00342 0.00040 0.00228 -0.02176 0.00048 D2 -0.00127 -0.00066 -0.00166 0.02263 -0.00047 D3 -0.01035 -0.00081 0.00100 0.00831 0.00013 D4 0.02177 0.00161 0.00006 -0.03260 -0.00463 D5 0.00155 0.00258 -0.00042 -0.00014 0.00067 D6 -0.00011 0.00041 -0.01836 0.01258 -0.02661 D7 -0.04614 -0.00075 0.01796 0.04229 0.02921 D8 0.00079 0.00003 0.00748 -0.02212 -0.00429 D9 0.01088 0.00013 -0.01271 -0.00501 -0.01450 D10 -0.00074 0.00008 -0.00014 0.00031 0.00064 D11 -0.00014 0.00054 -0.00047 0.05056 -0.00064 D12 0.00101 0.00006 0.00054 0.00184 -0.00149 D13 -0.00086 0.00034 0.00022 0.00772 -0.00177 B11 B12 B13 B14 B15 B11 0.31649 B12 0.00464 0.38851 B13 0.01710 0.00742 0.73099 B14 -0.00046 0.00126 0.00610 0.39514 B15 -0.00002 -0.00014 0.00541 0.00327 0.40254 A1 0.00012 0.00022 -0.00019 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00098 -0.00007 -0.00004 A3 -0.00262 -0.00044 -0.00164 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00073 -0.00020 -0.00009 A5 -0.00872 -0.00124 0.00576 -0.00058 0.00036 A6 0.00020 -0.00002 -0.00072 -0.00015 0.00003 A7 0.05269 0.00317 0.00634 0.00317 -0.00118 A8 -0.03356 -0.00419 -0.00759 -0.00141 -0.01036 A9 -0.02707 -0.00227 0.00316 0.00033 -0.00146 A10 0.00867 -0.00041 -0.01197 0.00056 -0.00895 A11 0.03548 -0.00407 -0.04246 0.00174 -0.00512 A12 0.06174 -0.02507 0.00472 0.00817 -0.01500 A13 0.00534 -0.00223 0.04020 0.00088 -0.02164 A14 -0.00129 0.00539 0.04167 -0.02269 -0.00014 D1 -0.00188 -0.00056 -0.00077 -0.00018 -0.00043 D2 0.00176 0.00061 0.00100 0.00010 0.00010 D3 0.00103 0.00039 -0.00086 0.00038 0.00029 D4 0.00477 -0.00072 0.00105 -0.00032 0.00040 D5 -0.00044 -0.00008 0.00048 -0.00012 0.00048 D6 0.04808 -0.00200 0.00986 0.00192 0.00040 D7 -0.05503 0.00249 -0.00914 -0.00104 -0.00432 D8 0.03471 0.00386 -0.00158 -0.00083 0.00182 D9 -0.00165 -0.00533 0.01731 0.00289 -0.00596 D10 0.00620 -0.00317 -0.00292 0.00058 -0.00138 D11 0.01955 0.00213 0.01118 0.00078 -0.01240 D12 0.00124 -0.00022 0.00020 0.00041 -0.00055 D13 0.00695 -0.00038 0.00100 0.00007 -0.00605 A1 A2 A3 A4 A5 A1 0.26983 A2 0.00074 0.27410 A3 0.00581 0.03309 0.28000 A4 0.11812 0.00120 -0.00091 0.27659 A5 -0.17356 0.19714 -0.07498 0.14745 2.49925 A6 -0.00345 -0.02005 0.00653 0.01814 -0.27386 A7 -0.00066 -0.00026 -0.00775 -0.00018 -0.01223 A8 0.00069 0.02802 0.07620 0.01283 0.02799 A9 0.00018 -0.00789 0.00634 -0.00045 -0.01145 A10 0.00004 0.00736 -0.02332 0.01528 -0.06488 A11 0.00012 -0.00092 0.00013 0.00030 -0.00298 A12 0.00103 -0.00098 -0.00252 0.00002 -0.00916 A13 0.00042 -0.00004 -0.00063 -0.00007 -0.00152 A14 -0.00018 -0.00002 -0.00010 -0.00050 0.00060 D1 0.00397 -0.07874 -0.00374 0.00605 -0.01671 D2 0.00134 0.07730 0.00126 0.00080 0.00404 D3 -0.00460 -0.00215 -0.00277 -0.00580 -0.00113 D4 0.00054 0.09281 -0.02661 -0.00093 0.11321 D5 -0.00497 -0.00074 0.00074 0.00088 0.00874 D6 -0.00011 -0.00215 0.00199 -0.00014 0.00371 D7 -0.00212 -0.02193 0.09400 0.01499 -0.07565 D8 -0.00004 0.00272 -0.00008 -0.00017 -0.00047 D9 -0.00273 0.00428 -0.00476 0.00153 0.00378 D10 -0.00043 0.00007 -0.00092 -0.00030 -0.00029 D11 -0.00067 0.00009 -0.00069 0.00312 -0.01564 D12 -0.00003 0.00024 -0.00185 0.00074 0.00109 D13 -0.00010 -0.00052 -0.00164 -0.00025 0.00329 A6 A7 A8 A9 A10 A6 0.29796 A7 0.00216 3.56916 A8 -0.00215 -3.61066 4.43459 A9 -0.00132 -0.07381 0.05394 0.27116 A10 -0.00012 -0.09860 0.48843 0.04838 0.77112 A11 0.00018 -0.00908 0.00748 -0.01303 -0.00933 A12 -0.00129 0.04682 0.03860 0.00797 0.05711 A13 -0.00001 0.00641 -0.00675 0.00031 -0.00021 A14 -0.00026 -0.00350 0.01627 0.00013 0.01019 D1 0.00013 -0.00820 0.06528 0.00391 -0.01496 D2 0.00043 0.00672 -0.05635 -0.00414 0.01512 D3 0.00089 -0.00313 0.04379 0.00072 0.03935 D4 -0.01000 0.00019 -0.00852 -0.03318 -0.01580 D5 -0.00613 0.00036 -0.00940 0.00073 -0.00314 D6 -0.00182 -0.02250 0.02716 0.08986 -0.10688 D7 -0.00068 0.02185 0.15787 -0.06143 0.24595 D8 0.00057 -0.13797 0.14588 -0.01219 -0.06903 D9 0.00046 0.15575 -0.24434 0.07398 -0.08875 D10 0.00003 -0.00382 0.00672 -0.00485 0.00709 D11 -0.00023 -0.00890 0.17576 -0.00091 0.16868 D12 0.00029 -0.00539 0.00450 0.00246 0.01791 D13 0.00009 -0.00400 0.03660 0.00307 0.03840 A11 A12 A13 A14 D1 A11 0.29692 A12 0.15329 0.40411 A13 0.00325 0.02530 0.27216 A14 -0.01824 -0.01337 0.11926 0.27677 D1 -0.00148 -0.00062 -0.00027 0.00042 0.15521 D2 0.00131 0.00037 0.00034 -0.00002 -0.12707 D3 -0.00002 -0.00106 -0.00015 -0.00022 -0.00997 D4 0.00026 0.00174 0.00031 0.00031 -0.07642 D5 0.00010 -0.00085 0.00040 0.00028 0.01726 D6 -0.00667 0.03475 0.00641 0.00042 -0.00040 D7 0.00569 -0.02288 -0.00784 0.00090 0.07864 D8 0.01619 -0.00065 0.00037 0.00134 0.00147 D9 -0.02342 0.02811 0.00155 -0.00051 0.00071 D10 0.01317 0.01394 0.00022 0.00031 -0.00019 D11 -0.00766 0.05273 -0.00224 0.01204 0.00185 D12 0.00341 0.00069 -0.00350 -0.00038 -0.00081 D13 0.00459 0.01467 0.00040 0.00375 -0.00112 D2 D3 D4 D5 D6 D2 0.12664 D3 0.00001 0.13841 D4 0.05720 -0.13161 0.40727 D5 -0.00015 0.04894 -0.06927 0.09565 D6 0.00029 -0.00025 0.00071 0.00077 0.49901 D7 -0.07793 0.04325 -0.27094 -0.00267 -0.50268 D8 -0.00140 -0.00043 -0.00113 0.00001 0.15660 D9 -0.00065 0.01327 -0.01616 -0.00103 0.18060 D10 0.00024 -0.00071 0.00149 -0.00063 -0.00131 D11 -0.00139 0.01596 -0.01644 -0.00193 0.00259 D12 0.00119 -0.00029 0.00148 -0.00017 -0.00620 D13 0.00100 -0.00047 0.00112 0.00060 -0.00221 D7 D8 D9 D10 D11 D7 0.88086 D8 -0.15435 0.24088 D9 -0.16098 -0.12504 0.28575 D10 0.00293 0.00190 -0.00152 0.10280 D11 0.07461 0.00504 0.01398 -0.09712 0.22207 D12 0.00502 -0.00203 -0.00163 -0.03222 0.03252 D13 0.01393 -0.00098 0.01053 -0.04261 0.07848 D12 D13 D12 0.08955 D13 -0.01481 0.09934 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 86.75625 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68889 0.00000 -0.00136 -0.00539 -0.00676 4.68213 B2 2.02969 0.00006 0.00021 0.05264 0.05286 2.08255 B3 2.04770 0.00001 0.00008 0.00788 0.00795 2.05565 B4 2.04830 0.00000 -0.00011 -0.00238 -0.00248 2.04582 B5 2.02444 0.00000 -0.00025 -0.01350 -0.01375 2.01069 B6 2.48870 -0.00002 0.00010 -0.00239 -0.00229 2.48641 B7 2.03321 0.00004 0.00024 0.03758 0.03782 2.07103 B8 4.12554 0.00000 0.00142 -0.00543 -0.00401 4.12153 B9 2.98095 -0.00002 0.00189 0.00407 0.00596 2.98691 B10 2.04772 0.00001 0.00013 0.01385 0.01398 2.06169 B11 2.84377 -0.00001 -0.00045 -0.00097 -0.00141 2.84236 B12 2.03321 0.00004 0.00024 0.04017 0.04041 2.07361 B13 2.48869 -0.00002 0.00010 -0.00187 -0.00177 2.48692 B14 2.02970 0.00003 0.00024 0.03709 0.03733 2.06703 B15 2.02444 0.00000 -0.00025 -0.01295 -0.01320 2.01124 A1 2.65645 0.00001 0.00003 -0.00148 -0.00145 2.65500 A2 1.56031 0.00000 0.00116 -0.00084 0.00032 1.56063 A3 2.35824 0.00000 0.00228 0.00129 0.00357 2.36181 A4 1.59810 0.00000 0.00000 0.00206 0.00207 1.60017 A5 0.53373 -0.00001 0.00040 0.00110 0.00150 0.53523 A6 2.09237 0.00000 0.00003 0.00149 0.00152 2.09390 A7 2.39984 0.00000 -0.00137 -0.00282 -0.00418 2.39565 A8 1.91067 0.00002 -0.00112 -0.00061 -0.00173 1.90895 A9 1.89429 -0.00001 -0.00034 -0.00022 -0.00056 1.89372 A10 1.91067 0.00001 -0.00112 -0.00097 -0.00209 1.90857 A11 2.03619 -0.00001 0.00025 -0.00066 -0.00041 2.03578 A12 2.14636 0.00002 -0.00082 -0.00113 -0.00195 2.14441 A13 2.13034 0.00001 0.00015 -0.00080 -0.00066 2.12968 A14 2.12808 -0.00001 0.00009 0.00206 0.00215 2.13023 D1 2.75954 -0.00001 0.00434 0.00811 0.01245 2.77198 D2 0.74552 -0.00001 0.00160 0.00731 0.00891 0.75443 D3 -0.50298 0.00000 0.00098 0.00599 0.00697 -0.49602 D4 2.52673 0.00000 -0.00355 0.00211 -0.00144 2.52529 D5 2.99961 0.00000 -0.00458 -0.00297 -0.00755 2.99206 D6 1.41274 -0.00002 -0.00668 0.00481 -0.00187 1.41087 D7 1.42335 -0.00002 -0.00493 0.00159 -0.00335 1.42000 D8 1.10836 0.00001 0.00246 -0.00457 -0.00210 1.10626 D9 -1.00329 0.00006 0.00277 -0.00353 -0.00076 -1.00404 D10 -1.58050 -0.00001 -0.00048 0.00406 0.00358 -1.57692 D11 1.42337 -0.00002 -0.00493 0.00118 -0.00375 1.41961 D12 -3.01437 -0.00001 0.00427 0.00316 0.00743 -3.00694 D13 0.13187 0.00000 0.00536 0.00471 0.01008 0.14194 Item Value Threshold Pt 42 Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.052857 0.001800 NO RMS Displacement 0.014301 0.001200 NO Predicted change in energy=-1.582476D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.477679( 1) 3 3 H 2 1.102035( 2) 1 152.120( 16) 4 4 H 1 1.087805( 3) 2 89.417( 17) 3 158.823( 30) 0 5 5 H 1 1.082602( 4) 2 135.322( 18) 3 43.226( 31) 0 6 6 H 2 1.064013( 5) 1 91.683( 19) 4 -28.420( 32) 0 7 7 C 2 1.315750( 6) 1 30.666( 20) 4 144.688( 33) 0 8 8 H 7 1.095939( 7) 2 119.971( 21) 1 171.433( 34) 0 9 9 H 1 2.181019( 8) 7 137.261( 22) 2 80.837( 35) 0 10 10 C 1 1.580604( 9) 7 109.375( 23) 2 81.360( 36) 0 11 11 H 10 1.091002( 10) 1 108.502( 24) 7 63.384( 37) 0 12 12 C 10 1.504112( 11) 1 109.353( 25) 7 -57.527( 38) 0 13 13 H 12 1.097310( 12) 10 116.642( 26) 1 -90.351( 39) 0 14 14 C 12 1.316021( 13) 10 122.866( 27) 1 81.338( 40) 0 15 15 H 14 1.093827( 14) 12 122.022( 28) 10 -172.285( 41) 0 16 16 H 14 1.064302( 15) 12 122.053( 29) 10 8.133( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.477679 3 1 0 0.515330 0.000000 3.451803 4 1 0 -1.014292 -0.392950 0.011060 5 1 0 0.554661 -0.521327 -0.769803 6 1 0 -1.055068 0.134082 2.508932 7 6 0 0.650765 -0.163878 1.345934 8 1 0 1.739148 -0.292110 1.353825 9 1 0 -0.540832 1.643104 -1.328365 10 6 0 -0.061289 1.535632 -0.369307 11 1 0 0.959112 1.911719 -0.456622 12 6 0 -0.812667 2.276468 0.702582 13 1 0 -1.897021 2.373912 0.565574 14 6 0 -0.256600 2.652791 1.834430 15 1 0 -0.841570 3.079440 2.654331 16 1 0 0.790334 2.566667 2.005456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.477679 0.000000 3 H 3.490058 1.102035 0.000000 4 H 1.087805 2.695813 3.785877 0.000000 5 H 1.082602 3.335501 4.253855 1.757225 0.000000 6 H 2.725048 1.064013 1.836609 2.553192 3.710915 7 C 1.503958 1.315750 2.116573 2.146341 2.147871 8 H 2.223242 2.091175 2.446338 3.065064 2.442406 9 H 2.181019 4.180701 5.163843 2.482687 2.489349 10 C 1.580604 3.235313 4.158309 2.184564 2.184232 11 H 2.187023 3.631072 4.373488 3.069943 2.486238 12 C 2.517212 2.998951 3.808425 2.764896 3.444584 13 H 3.090958 3.590305 4.448057 2.956725 4.021988 14 C 3.235472 2.741698 3.201416 3.629781 4.185116 15 H 4.151706 3.197249 3.458337 4.367403 5.161364 16 H 3.351755 2.726793 2.958940 3.999203 4.158523 6 7 8 9 10 6 H 0.000000 7 C 2.085956 0.000000 8 H 3.053450 1.095939 0.000000 9 H 4.155289 3.440489 4.017152 0.000000 10 C 3.352043 2.517421 3.090534 1.077638 0.000000 11 H 4.001428 2.766295 2.956863 1.755541 1.091002 12 C 2.812735 2.917332 3.678787 2.144712 1.504112 13 H 3.082590 3.679750 4.577198 2.441379 2.224101 14 C 2.726975 2.999260 3.589768 3.332196 2.478436 15 H 2.956663 3.802378 4.440583 4.244452 3.483470 16 H 3.094586 2.812530 3.081798 3.706661 2.725398 11 12 13 14 15 11 H 0.000000 12 C 2.148487 0.000000 13 H 3.068551 1.097310 0.000000 14 C 2.697418 1.316021 2.092546 0.000000 15 H 3.779425 2.110669 2.444310 1.093827 0.000000 16 H 2.553286 2.085980 3.054880 1.064302 1.829504 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.1203 C2-C1-H4= 89.4175 C2-C1-H5=135.3218 H4-C1-H5=108.1192 C1-C2-H6= 91.6832 H3-C2-H6=115.9586 C1-C2-C7= 30.6664 H3-C2-C7=121.9402 H6-C2-C7=122.1 C2-C7-H8=119.9713 C2-C1-H9=127.5213 H4-C1-H9= 92.7006 H5-C1-H9= 93.2532 C2-C1-C10=103.512 H4-C1-C10=108.4921 H5-C1-C10=108.7582 H9-C1-C10= 27.8895 C1-C10-H11=108.5023 C1-C10-C12=109.3531 H11-C10-C12=110.7609 C10-C12-H13=116.6418 C10-C12-C14=122.8659 H13-C12-C14=119.9695 C12-C14-H15=122.0216 C12-C14-H16=122.0532 H15-C14-H16=115.924 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759977 1.217867 -0.214617 2 6 0 1.338300 -1.189888 -0.299169 3 1 0 1.724503 -2.115571 0.157383 4 1 0 0.812337 1.257194 -1.300449 5 1 0 1.232034 2.109633 0.177739 6 1 0 0.896757 -1.294307 -1.261593 7 6 0 1.425843 -0.025548 0.307333 8 1 0 1.881396 0.040827 1.301893 9 1 0 -1.232106 2.104957 -0.175599 10 6 0 -0.761334 1.217432 0.214245 11 1 0 -0.814059 1.256376 1.303276 12 6 0 -1.425951 -0.026896 -0.307562 13 1 0 -1.882006 0.039520 -1.303399 14 6 0 -1.337436 -1.191641 0.298611 15 1 0 -1.719827 -2.111322 -0.153518 16 1 0 -0.895414 -1.295268 1.261220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6026235 3.5985920 2.3083241 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5039787237 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.675068581 A.U. after 13 cycles Convg = 0.4483D-08 -V/T = 2.0019 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.17D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003502423 0.001479849 0.001138580 2 6 0.017006740 -0.013631387 0.020209796 3 1 -0.008663945 -0.001977631 -0.016760738 4 1 0.002594836 0.001293367 0.000178495 5 1 0.000044181 -0.000471364 -0.000549092 6 1 -0.005058651 0.000100506 0.000819497 7 6 0.014927844 -0.004439902 -0.000732956 8 1 -0.013817701 0.001261675 -0.000242402 9 1 -0.001602381 0.000494286 -0.003812146 10 6 0.006892116 -0.000244617 0.004887640 11 1 -0.004588545 -0.001905312 0.000785523 12 6 -0.015310470 0.003443130 -0.003768898 13 1 0.014589147 -0.001012104 0.001585493 14 6 -0.015384428 0.018882179 0.006513817 15 1 0.007026757 -0.003601781 -0.011233298 16 1 0.004846924 0.000329106 0.000980691 ------------------------------------------------------------------- Cartesian Forces: Max 0.020209796 RMS 0.008126254 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009932( 1) 3 H 2 -0.018867( 2) 1 -0.000373( 16) 4 H 1 -0.002885( 3) 2 -0.000427( 17) 3 -0.002376( 30) 0 5 H 1 0.000640( 4) 2 0.000273( 18) 3 0.000451( 31) 0 6 H 2 0.005053( 5) 1 0.001350( 19) 4 0.001081( 32) 0 7 C 2 -0.010718( 6) 1 -0.017626( 20) 4 0.001847( 33) 0 8 H 7 -0.013872( 7) 2 0.000352( 21) 1 0.000631( 34) 0 9 H 1 0.003092( 8) 7 0.011467( 22) 2 0.000598( 35) 0 10 C 1 0.015571( 9) 7 0.065357( 23) 2 0.028050( 36) 0 11 H 10 -0.005011( 10) 1 -0.000579( 24) 7 -0.000649( 37) 0 12 C 10 0.006779( 11) 1 0.076726( 25) 7 -0.018675( 38) 0 13 H 12 -0.014705( 12) 10 -0.000146( 26) 1 -0.000712( 39) 0 14 C 12 -0.000235( 13) 10 0.022980( 27) 1 0.030469( 40) 0 15 H 14 -0.013583( 14) 12 -0.001268( 28) 10 -0.003355( 41) 0 16 H 14 0.004899( 15) 12 0.000915( 29) 10 0.001019( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.076726017 RMS 0.018750355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 42 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28593 B2 0.00099 0.33427 B3 0.00154 -0.00009 0.36261 B4 0.00691 0.00029 0.00405 0.37439 B5 -0.00183 0.00334 0.00067 -0.00016 0.42027 B6 -0.18155 0.00428 0.00426 -0.00721 0.00844 B7 0.00018 0.00130 -0.00028 0.00119 -0.00013 B8 0.00084 0.00011 0.00043 0.00058 0.00009 B9 0.02865 0.00048 0.00573 0.00497 -0.00303 B10 -0.00001 0.00004 -0.00091 0.00082 -0.00004 B11 -0.00543 0.00006 0.00016 -0.00064 0.00066 B12 -0.00007 -0.00005 0.00042 0.00008 0.00005 B13 0.00333 -0.00019 0.00035 -0.00009 0.00157 B14 0.00010 0.00014 0.00004 0.00003 0.00019 B15 0.00068 0.00019 -0.00003 -0.00002 -0.00008 A1 0.00879 0.00043 0.00096 0.00108 -0.02009 A2 0.00950 -0.00096 -0.00366 -0.01605 0.00217 A3 0.07986 0.00222 -0.00692 0.00077 -0.00018 A4 0.00011 -0.02340 0.00137 -0.00060 0.00044 A5 0.42626 -0.03566 0.02898 -0.00796 0.03594 A6 -0.00605 -0.00178 -0.00399 0.00124 0.00523 A7 -0.00684 -0.00029 0.00297 0.00280 -0.00050 A8 0.07103 0.00154 -0.01154 -0.01214 -0.00738 A9 -0.00203 0.00014 0.00395 -0.00063 -0.00024 A10 0.02783 0.00184 -0.00321 0.00566 -0.01145 A11 0.00022 0.00014 0.00110 -0.00013 0.00005 A12 -0.00080 0.00053 -0.00003 0.00035 0.00079 A13 0.00016 -0.00006 0.00006 0.00002 -0.00011 A14 0.00027 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00352 0.00038 0.01378 0.00387 -0.00210 D2 0.00438 -0.00010 -0.01455 -0.00406 0.00040 D3 0.00967 0.00167 -0.00219 -0.00054 -0.00723 D4 -0.00495 -0.00216 -0.00756 0.01096 0.01027 D5 -0.00299 -0.00041 -0.00013 0.00058 0.00075 D6 -0.00015 -0.00006 -0.00059 -0.00003 -0.00015 D7 0.04487 0.00184 0.01325 -0.01416 -0.01446 D8 -0.00146 -0.00004 0.00063 0.00014 -0.00009 D9 -0.00088 0.00074 -0.00161 0.00062 -0.00438 D10 0.00045 0.00014 -0.00056 0.00024 -0.00047 D11 0.00069 0.00076 -0.00099 -0.00034 -0.00295 D12 -0.00043 -0.00015 0.00001 0.00037 -0.00056 D13 0.00063 0.00032 0.00011 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85961 B7 0.01290 0.34459 B8 -0.00009 0.00037 0.23098 B9 -0.02965 0.00031 -0.11127 0.33738 B10 0.00056 0.00042 -0.00049 0.00922 0.35575 B11 0.00742 -0.00020 -0.00569 0.04002 0.00508 B12 -0.00015 -0.00006 0.00088 0.00036 -0.00028 B13 -0.00227 -0.00004 -0.00040 -0.00535 0.00140 B14 -0.00031 -0.00005 -0.00035 0.00129 -0.00009 B15 0.00103 0.00005 0.00007 -0.00309 0.00067 A1 0.02848 -0.00217 0.00008 -0.00042 0.00006 A2 0.02774 0.00461 0.00045 -0.00993 -0.00032 A3 -0.09267 -0.00103 0.00200 -0.03031 0.00003 A4 0.04077 0.00541 0.00012 0.00458 -0.00022 A5 -0.14339 0.05145 0.00011 0.01914 0.00160 A6 0.01327 0.00430 -0.00037 0.00023 -0.00100 A7 0.00138 -0.00114 0.66334 -0.21610 0.02574 A8 -0.06801 0.00251 -0.64557 0.34035 -0.03094 A9 0.00027 0.00094 0.00381 0.03042 -0.00311 A10 -0.03011 -0.00013 0.00701 0.17026 -0.00889 A11 0.00008 0.00000 0.00049 -0.00121 0.00395 A12 0.00131 0.00062 -0.00265 0.04001 -0.00476 A13 -0.00036 0.00024 -0.00003 0.00096 0.00071 A14 -0.00081 0.00029 0.00004 0.00355 0.00153 D1 0.00336 0.00036 0.00230 -0.02170 0.00045 D2 -0.00108 -0.00064 -0.00168 0.02259 -0.00044 D3 -0.01090 -0.00088 0.00099 0.00850 0.00014 D4 0.02232 0.00179 0.00005 -0.03248 -0.00461 D5 0.00156 0.00269 -0.00042 -0.00022 0.00067 D6 -0.00007 0.00044 -0.01751 0.01247 -0.02719 D7 -0.04632 -0.00077 0.01711 0.04357 0.02974 D8 0.00075 0.00003 0.00786 -0.02225 -0.00446 D9 0.01115 0.00011 -0.01303 -0.00542 -0.01464 D10 -0.00076 0.00008 -0.00013 0.00036 0.00065 D11 0.00014 0.00053 -0.00044 0.05184 -0.00066 D12 0.00108 0.00007 0.00054 0.00186 -0.00149 D13 -0.00095 0.00035 0.00023 0.00788 -0.00177 B11 B12 B13 B14 B15 B11 0.31718 B12 0.00484 0.34174 B13 0.01737 0.00778 0.73417 B14 -0.00048 0.00130 0.00653 0.35123 B15 -0.00003 -0.00013 0.00507 0.00333 0.41952 A1 0.00011 0.00022 -0.00023 -0.00003 -0.00001 A2 -0.00015 -0.00020 -0.00100 -0.00007 -0.00004 A3 -0.00260 -0.00043 -0.00161 -0.00021 -0.00030 A4 0.00043 0.00032 -0.00078 -0.00022 -0.00008 A5 -0.00897 -0.00129 0.00587 -0.00054 0.00040 A6 0.00019 -0.00002 -0.00071 -0.00016 0.00002 A7 0.05264 0.00324 0.00624 0.00324 -0.00122 A8 -0.03350 -0.00427 -0.00732 -0.00159 -0.01034 A9 -0.02681 -0.00235 0.00314 0.00034 -0.00144 A10 0.00920 -0.00057 -0.01192 0.00041 -0.00895 A11 0.03455 -0.00381 -0.04195 0.00172 -0.00505 A12 0.06255 -0.02539 0.00576 0.00820 -0.01496 A13 0.00537 -0.00221 0.03981 0.00050 -0.02075 A14 -0.00128 0.00547 0.04179 -0.02334 0.00062 D1 -0.00184 -0.00057 -0.00072 -0.00019 -0.00041 D2 0.00172 0.00062 0.00100 0.00011 0.00010 D3 0.00109 0.00039 -0.00093 0.00039 0.00030 D4 0.00473 -0.00074 0.00105 -0.00033 0.00037 D5 -0.00045 -0.00008 0.00049 -0.00012 0.00046 D6 0.04907 -0.00191 0.01003 0.00200 0.00039 D7 -0.05617 0.00241 -0.00906 -0.00118 -0.00425 D8 0.03456 0.00396 -0.00151 -0.00085 0.00178 D9 -0.00121 -0.00539 0.01738 0.00300 -0.00589 D10 0.00615 -0.00330 -0.00312 0.00064 -0.00143 D11 0.01976 0.00230 0.01154 0.00069 -0.01236 D12 0.00113 -0.00025 0.00011 0.00046 -0.00054 D13 0.00699 -0.00042 0.00074 -0.00001 -0.00610 A1 A2 A3 A4 A5 A1 0.26798 A2 0.00078 0.27368 A3 0.00581 0.03356 0.27963 A4 0.11685 0.00123 -0.00090 0.27479 A5 -0.17243 0.19531 -0.07365 0.14652 2.48569 A6 -0.00281 -0.01997 0.00637 0.01787 -0.27115 A7 -0.00062 -0.00026 -0.00778 -0.00019 -0.01189 A8 0.00069 0.02740 0.07596 0.01312 0.02620 A9 0.00019 -0.00779 0.00629 -0.00046 -0.01153 A10 0.00020 0.00744 -0.02324 0.01545 -0.06642 A11 0.00012 -0.00092 0.00018 0.00030 -0.00295 A12 0.00102 -0.00096 -0.00250 0.00001 -0.00969 A13 0.00041 -0.00004 -0.00061 -0.00008 -0.00153 A14 -0.00020 -0.00002 -0.00010 -0.00053 0.00053 D1 0.00412 -0.07841 -0.00396 0.00635 -0.01764 D2 0.00132 0.07700 0.00151 0.00081 0.00429 D3 -0.00460 -0.00206 -0.00272 -0.00625 -0.00114 D4 0.00043 0.09224 -0.02661 -0.00079 0.11383 D5 -0.00524 -0.00075 0.00076 0.00102 0.00959 D6 -0.00010 -0.00214 0.00199 -0.00014 0.00355 D7 -0.00198 -0.02137 0.09350 0.01524 -0.07562 D8 -0.00004 0.00268 -0.00006 -0.00017 -0.00051 D9 -0.00268 0.00426 -0.00472 0.00167 0.00442 D10 -0.00041 0.00006 -0.00092 -0.00027 -0.00030 D11 -0.00060 0.00009 -0.00068 0.00326 -0.01607 D12 -0.00002 0.00024 -0.00183 0.00077 0.00109 D13 -0.00009 -0.00053 -0.00162 -0.00023 0.00337 A6 A7 A8 A9 A10 A6 0.29607 A7 0.00212 3.69009 A8 -0.00202 -3.73174 4.56643 A9 -0.00133 -0.07374 0.05372 0.26989 A10 -0.00018 -0.09813 0.49718 0.04796 0.78189 A11 0.00018 -0.00925 0.00769 -0.01303 -0.00949 A12 -0.00131 0.04682 0.03990 0.00774 0.05855 A13 -0.00001 0.00633 -0.00652 0.00029 -0.00008 A14 -0.00026 -0.00351 0.01619 0.00010 0.01018 D1 0.00028 -0.00827 0.06516 0.00387 -0.01489 D2 0.00035 0.00676 -0.05639 -0.00409 0.01500 D3 0.00089 -0.00314 0.04434 0.00075 0.04031 D4 -0.01029 0.00025 -0.00922 -0.03311 -0.01680 D5 -0.00660 0.00037 -0.00940 0.00070 -0.00322 D6 -0.00182 -0.01819 0.02178 0.09035 -0.10811 D7 -0.00071 0.01751 0.16774 -0.06200 0.25135 D8 0.00057 -0.13778 0.14553 -0.01211 -0.06887 D9 0.00041 0.15475 -0.24530 0.07386 -0.09044 D10 0.00002 -0.00396 0.00697 -0.00497 0.00703 D11 -0.00027 -0.00909 0.17988 -0.00091 0.17303 D12 0.00029 -0.00530 0.00436 0.00244 0.01751 D13 0.00009 -0.00398 0.03741 0.00307 0.03888 A11 A12 A13 A14 D1 A11 0.29483 A12 0.15207 0.40441 A13 0.00271 0.02463 0.27111 A14 -0.01802 -0.01299 0.11863 0.27566 D1 -0.00144 -0.00062 -0.00026 0.00044 0.15394 D2 0.00127 0.00038 0.00034 -0.00002 -0.12585 D3 -0.00001 -0.00104 -0.00015 -0.00020 -0.00972 D4 0.00020 0.00170 0.00029 0.00028 -0.07628 D5 0.00010 -0.00087 0.00038 0.00025 0.01716 D6 -0.00658 0.03536 0.00646 0.00043 -0.00040 D7 0.00568 -0.02329 -0.00779 0.00092 0.07844 D8 0.01613 -0.00031 0.00038 0.00138 0.00147 D9 -0.02320 0.02741 0.00158 -0.00050 0.00074 D10 0.01374 0.01441 0.00017 0.00032 -0.00020 D11 -0.00813 0.05312 -0.00200 0.01199 0.00183 D12 0.00357 0.00040 -0.00384 -0.00050 -0.00081 D13 0.00483 0.01478 0.00080 0.00371 -0.00111 D2 D3 D4 D5 D6 D2 0.12543 D3 0.00004 0.13835 D4 0.05682 -0.13184 0.40722 D5 -0.00016 0.04867 -0.06892 0.09481 D6 0.00030 -0.00024 0.00064 0.00078 0.49148 D7 -0.07770 0.04433 -0.27136 -0.00282 -0.49515 D8 -0.00139 -0.00043 -0.00111 0.00000 0.15764 D9 -0.00063 0.01386 -0.01688 -0.00109 0.18264 D10 0.00025 -0.00069 0.00144 -0.00064 -0.00138 D11 -0.00142 0.01661 -0.01709 -0.00200 0.00254 D12 0.00119 -0.00029 0.00146 -0.00017 -0.00623 D13 0.00100 -0.00042 0.00104 0.00057 -0.00217 D7 D8 D9 D10 D11 D7 0.87629 D8 -0.15538 0.24090 D9 -0.16193 -0.12518 0.28765 D10 0.00312 0.00203 -0.00162 0.10199 D11 0.07725 0.00507 0.01485 -0.09605 0.22442 D12 0.00501 -0.00197 -0.00158 -0.03203 0.03236 D13 0.01450 -0.00089 0.01097 -0.04238 0.07920 D12 D13 D12 0.08937 D13 -0.01456 0.09909 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 106.33230 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68213 0.00242 0.00542 0.00026 0.00568 4.68781 B2 2.08255 -0.01012 -0.05258 0.00226 -0.05032 2.03222 B3 2.05565 -0.00112 -0.00789 0.00031 -0.00758 2.04807 B4 2.04582 0.00018 0.00238 -0.00006 0.00232 2.04814 B5 2.01069 0.00354 0.01352 -0.00049 0.01302 2.02372 B6 2.48641 -0.00175 0.00237 -0.00015 0.00222 2.48863 B7 2.07103 -0.00721 -0.03757 0.00155 -0.03602 2.03501 B8 4.12153 0.00173 0.00541 -0.00074 0.00467 4.12619 B9 2.98691 0.00285 -0.00414 -0.00053 -0.00467 2.98224 B10 2.06169 -0.00236 -0.01386 0.00055 -0.01332 2.04838 B11 2.84236 0.00100 0.00096 0.00010 0.00106 2.84342 B12 2.07361 -0.00764 -0.04015 0.00167 -0.03848 2.03513 B13 2.48692 0.00015 0.00186 -0.00013 0.00173 2.48865 B14 2.06703 -0.00758 -0.03708 0.00154 -0.03554 2.03149 B15 2.01124 0.00334 0.01297 -0.00047 0.01250 2.02374 A1 2.65500 -0.00023 0.00148 -0.00008 0.00141 2.65641 A2 1.56063 -0.00081 0.00085 -0.00041 0.00043 1.56106 A3 2.36181 -0.00031 -0.00131 -0.00072 -0.00203 2.35978 A4 1.60017 0.00004 -0.00205 0.00010 -0.00195 1.59823 A5 0.53523 -0.00323 -0.00112 -0.00011 -0.00123 0.53400 A6 2.09390 0.00006 -0.00150 0.00004 -0.00146 2.09244 A7 2.39565 0.00210 0.00284 0.00036 0.00320 2.39885 A8 1.90895 0.00957 0.00063 0.00037 0.00100 1.90995 A9 1.89372 -0.00034 0.00021 0.00010 0.00031 1.89403 A10 1.90857 0.01012 0.00099 0.00036 0.00135 1.90992 A11 2.03578 -0.00001 0.00064 -0.00013 0.00051 2.03630 A12 2.14441 0.00285 0.00117 0.00027 0.00144 2.14585 A13 2.12968 -0.00013 0.00081 -0.00009 0.00072 2.13040 A14 2.13023 -0.00007 -0.00207 0.00006 -0.00201 2.12822 D1 2.77198 -0.00073 -0.00828 -0.00131 -0.00958 2.76240 D2 0.75443 0.00139 -0.00746 -0.00041 -0.00787 0.74656 D3 -0.49602 0.00156 -0.00608 -0.00019 -0.00627 -0.50229 D4 2.52529 0.00167 -0.00215 0.00123 -0.00092 2.52437 D5 2.99206 -0.00030 0.00303 0.00147 0.00450 2.99656 D6 1.41087 0.00442 -0.00491 0.00230 -0.00261 1.40826 D7 1.42000 0.00479 -0.00163 0.00166 0.00004 1.42004 D8 1.10626 -0.00243 0.00466 -0.00089 0.00378 1.11004 D9 -1.00404 -0.00928 0.00364 -0.00093 0.00271 -1.00133 D10 -1.57692 0.00170 -0.00415 0.00022 -0.00394 -1.58086 D11 1.41961 0.00706 -0.00122 0.00164 0.00042 1.42003 D12 -3.00694 -0.00060 -0.00322 -0.00136 -0.00458 -3.01152 D13 0.14194 0.00021 -0.00478 -0.00167 -0.00645 0.13549 Item Value Threshold Pt 42 Converged? Maximum Force 0.010121 0.000450 NO RMS Force 0.004184 0.000300 NO Maximum Displacement 0.050324 0.001800 NO RMS Displacement 0.013434 0.001200 NO Predicted change in energy=-1.261328D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.480684( 1) 3 3 H 2 1.075405( 2) 1 152.201( 16) 4 4 H 1 1.083793( 3) 2 89.442( 17) 3 158.274( 30) 0 5 5 H 1 1.083828( 4) 2 135.206( 18) 3 42.775( 31) 0 6 6 H 2 1.070905( 5) 1 91.572( 19) 4 -28.779( 32) 0 7 7 C 2 1.316926( 6) 1 30.596( 20) 4 144.636( 33) 0 8 8 H 7 1.076881( 7) 2 119.888( 21) 1 171.690( 34) 0 9 9 H 1 2.183488( 8) 7 137.444( 22) 2 80.688( 35) 0 10 10 C 1 1.578133( 9) 7 109.432( 23) 2 81.362( 36) 0 11 11 H 10 1.083955( 10) 1 108.520( 24) 7 63.600( 37) 0 12 12 C 10 1.504671( 11) 1 109.431( 25) 7 -57.372( 38) 0 13 13 H 12 1.076946( 12) 10 116.671( 26) 1 -90.577( 39) 0 14 14 C 12 1.316938( 13) 10 122.948( 27) 1 81.362( 40) 0 15 15 H 14 1.075019( 14) 12 122.063( 28) 10 -172.548( 41) 0 16 16 H 14 1.070918( 15) 12 121.938( 29) 10 7.763( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.480684 3 1 0 0.501540 0.000000 3.431974 4 1 0 -1.006757 -0.401166 0.010550 5 1 0 0.560525 -0.518593 -0.769127 6 1 0 -1.062402 0.131445 2.510054 7 6 0 0.651392 -0.158050 1.347104 8 1 0 1.721446 -0.278830 1.355424 9 1 0 -0.560603 1.635550 -1.333537 10 6 0 -0.074829 1.532203 -0.370480 11 1 0 0.935508 1.914337 -0.460766 12 6 0 -0.830410 2.270014 0.701325 13 1 0 -1.895106 2.360591 0.567045 14 6 0 -0.276517 2.654767 1.832473 15 1 0 -0.853313 3.075370 2.636254 16 1 0 0.777235 2.571539 2.004357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480684 0.000000 3 H 3.468427 1.075405 0.000000 4 H 1.083793 2.697417 3.760590 0.000000 5 H 1.083828 3.338323 4.233400 1.754440 0.000000 6 H 2.728799 1.070905 1.820200 2.556226 3.716110 7 C 1.504653 1.316926 2.096216 2.143582 2.148647 8 H 2.208687 2.075411 2.424454 3.044133 2.432888 9 H 2.183488 4.187789 5.149104 2.480693 2.493155 10 C 1.578133 3.237651 4.139868 2.179815 2.183658 11 H 2.179946 3.632078 4.359638 3.058773 2.480896 12 C 2.516824 3.001443 3.792558 2.764683 3.445760 13 H 3.079831 3.581317 4.418611 2.954007 4.013126 14 C 3.237623 2.746712 3.195554 3.631994 4.187980 15 H 4.139551 3.195348 3.453505 4.359378 5.148993 16 H 3.351768 2.728331 2.954134 3.999359 4.157895 6 7 8 9 10 6 H 0.000000 7 C 2.091255 0.000000 8 H 3.041596 1.076881 0.000000 9 H 4.157803 3.445544 4.012868 0.000000 10 C 3.351850 2.516833 3.079804 1.083575 0.000000 11 H 3.999515 2.764761 2.954018 1.754366 1.083955 12 C 2.810480 2.916893 3.665572 2.148489 1.504671 13 H 3.072096 3.665611 4.546156 2.432857 2.208752 14 C 2.728348 3.001423 3.581260 3.338132 2.480691 15 H 2.954038 3.792236 4.418208 4.232966 3.468119 16 H 3.097426 2.810422 3.072010 3.715834 2.728751 11 12 13 14 15 11 H 0.000000 12 C 2.143696 0.000000 13 H 3.044325 1.076946 0.000000 14 C 2.697441 1.316938 2.075495 0.000000 15 H 3.760241 2.095966 2.424432 1.075019 0.000000 16 H 2.556129 2.091251 3.041673 1.070918 1.819843 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2009 C2-C1-H4= 89.4423 C2-C1-H5=135.2056 H4-C1-H5=108.0718 C1-C2-H6= 91.5716 H3-C2-H6=116.0024 C1-C2-C7= 30.5961 H3-C2-C7=122.0562 H6-C2-C7=121.9407 C2-C7-H8=119.8879 C2-C1-H9=127.6428 H4-C1-H9= 92.5626 H5-C1-H9= 93.3129 C2-C1-C10=103.5774 H4-C1-C10=108.5189 H5-C1-C10=108.8133 H9-C1-C10= 28.0176 C1-C10-H11=108.5199 C1-C10-C12=109.4305 H11-C10-C12=110.764 C10-C12-H13=116.6712 C10-C12-C14=122.9483 H13-C12-C14=119.8897 C12-C14-H15=122.0628 C12-C14-H16=121.9381 H15-C14-H16=115.9984 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760073 1.217652 -0.211635 2 6 0 1.340904 -1.192559 -0.297131 3 1 0 1.720795 -2.095831 0.145902 4 1 0 0.816286 1.258706 -1.293189 5 1 0 1.232898 2.109189 0.183690 6 1 0 0.893914 -1.296183 -1.264757 7 6 0 1.425052 -0.027102 0.310259 8 1 0 1.873449 0.037739 1.287197 9 1 0 -1.233059 2.108865 -0.183570 10 6 0 -0.760241 1.217573 0.211624 11 1 0 -0.816485 1.258573 1.293343 12 6 0 -1.425066 -0.027272 -0.310298 13 1 0 -1.873481 0.037530 -1.287302 14 6 0 -1.340756 -1.192722 0.297111 15 1 0 -1.720383 -2.095785 -0.145637 16 1 0 -0.893729 -1.296228 1.264746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6081200 3.6004571 2.3079678 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7710956367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.676689610 A.U. after 10 cycles Convg = 0.8153D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.80D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001199325 0.001207263 0.001168410 2 6 0.003787974 -0.012834953 0.003394416 3 1 -0.000088969 -0.001916827 -0.000759998 4 1 0.000015057 0.000252204 0.000231303 5 1 -0.000250333 -0.000024221 -0.000002383 6 1 0.000022032 -0.000763584 0.000436763 7 6 0.001741181 -0.003016626 0.000072617 8 1 -0.000666281 -0.000350170 -0.000214671 9 1 0.000171187 0.000041050 -0.000148404 10 6 0.001250053 -0.000495907 0.001827945 11 1 -0.000142876 -0.000162610 0.000330597 12 6 -0.001706431 0.002690305 -0.001440199 13 1 0.000734109 0.000226646 -0.000287487 14 6 -0.003644579 0.012797162 -0.003311120 15 1 0.000024045 0.001474814 -0.001327784 16 1 -0.000046845 0.000875455 0.000029996 ------------------------------------------------------------------- Cartesian Forces: Max 0.012834953 RMS 0.002971426 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009567( 1) 3 H 2 -0.000714( 2) 1 -0.000560( 16) 4 H 1 -0.000105( 3) 2 -0.000476( 17) 3 -0.002088( 30) 0 5 H 1 -0.000116( 4) 2 0.000247( 18) 3 0.000271( 31) 0 6 H 2 -0.000104( 5) 1 0.000890( 19) 4 0.001528( 32) 0 7 C 2 -0.011445( 6) 1 -0.016834( 20) 4 0.001028( 33) 0 8 H 7 -0.000624( 7) 2 0.000489( 21) 1 0.000717( 34) 0 9 H 1 0.000077( 8) 7 0.000037( 22) 2 0.000605( 35) 0 10 C 1 0.018048( 9) 7 0.076974( 23) 2 0.028568( 36) 0 11 H 10 -0.000218( 10) 1 -0.000344( 24) 7 -0.000551( 37) 0 12 C 10 0.006674( 11) 1 0.076920( 25) 7 -0.018704( 38) 0 13 H 12 -0.000671( 12) 10 -0.000367( 26) 1 -0.000793( 39) 0 14 C 12 -0.001076( 13) 10 0.021738( 27) 1 0.030806( 40) 0 15 H 14 -0.000429( 14) 12 -0.001131( 28) 10 -0.003195( 41) 0 16 H 14 -0.000109( 15) 12 0.000762( 29) 10 0.001348( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.076973967 RMS 0.019107123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 43 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28488 B2 0.00100 0.39204 B3 0.00150 -0.00009 0.37134 B4 0.00691 0.00028 0.00406 0.37160 B5 -0.00184 0.00328 0.00067 -0.00015 0.40345 B6 -0.18114 0.00372 0.00426 -0.00720 0.00881 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00082 0.00010 0.00043 0.00059 0.00010 B9 0.02863 0.00051 0.00575 0.00500 -0.00306 B10 0.00001 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00528 0.00007 0.00018 -0.00066 0.00067 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00328 -0.00018 0.00035 -0.00008 0.00158 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00070 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00883 0.00077 0.00094 0.00108 -0.02127 A2 0.00964 -0.00093 -0.00364 -0.01618 0.00222 A3 0.07965 0.00215 -0.00688 0.00072 -0.00016 A4 0.00007 -0.02268 0.00137 -0.00060 -0.00062 A5 0.42603 -0.03505 0.02891 -0.00787 0.03618 A6 -0.00662 -0.00181 -0.00398 0.00118 0.00528 A7 -0.00691 -0.00027 0.00305 0.00281 -0.00052 A8 0.07074 0.00163 -0.01160 -0.01220 -0.00743 A9 -0.00200 0.00014 0.00397 -0.00065 -0.00024 A10 0.02813 0.00196 -0.00313 0.00569 -0.01156 A11 0.00021 0.00014 0.00109 -0.00012 0.00004 A12 -0.00071 0.00057 -0.00004 0.00035 0.00081 A13 0.00016 -0.00006 0.00006 0.00003 -0.00011 A14 0.00030 -0.00023 -0.00023 0.00004 -0.00010 D1 -0.00347 0.00038 0.01377 0.00396 -0.00213 D2 0.00436 -0.00010 -0.01454 -0.00415 0.00040 D3 0.00981 0.00162 -0.00219 -0.00054 -0.00725 D4 -0.00509 -0.00211 -0.00758 0.01104 0.01032 D5 -0.00305 -0.00037 -0.00016 0.00057 0.00075 D6 -0.00011 -0.00006 -0.00063 -0.00003 -0.00016 D7 0.04508 0.00186 0.01332 -0.01422 -0.01465 D8 -0.00147 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00065 0.00069 -0.00158 0.00062 -0.00452 D10 0.00045 0.00014 -0.00057 0.00025 -0.00050 D11 0.00081 0.00080 -0.00099 -0.00034 -0.00302 D12 -0.00044 -0.00015 0.00001 0.00038 -0.00059 D13 0.00061 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85541 B7 0.01252 0.38630 B8 -0.00006 0.00037 0.22529 B9 -0.02960 0.00032 -0.10924 0.34022 B10 0.00054 0.00040 -0.00040 0.00912 0.37098 B11 0.00725 -0.00020 -0.00549 0.03978 0.00499 B12 -0.00012 -0.00005 0.00090 0.00035 -0.00028 B13 -0.00220 -0.00003 -0.00040 -0.00525 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00103 0.00006 0.00006 -0.00310 0.00067 A1 0.02895 -0.00217 0.00009 -0.00043 0.00006 A2 0.02755 0.00451 0.00046 -0.01014 -0.00032 A3 -0.09255 -0.00109 0.00197 -0.03031 0.00005 A4 0.04072 0.00535 0.00011 0.00463 -0.00022 A5 -0.14365 0.05039 0.00012 0.01909 0.00166 A6 0.01380 0.00450 -0.00040 0.00019 -0.00100 A7 0.00145 -0.00112 0.63610 -0.19856 0.02532 A8 -0.06775 0.00254 -0.61843 0.32237 -0.03050 A9 0.00027 0.00091 0.00360 0.03103 -0.00300 A10 -0.03038 -0.00014 0.00678 0.17017 -0.00884 A11 0.00010 0.00001 0.00054 -0.00117 0.00392 A12 0.00129 0.00061 -0.00258 0.03993 -0.00479 A13 -0.00035 0.00024 -0.00002 0.00093 0.00070 A14 -0.00082 0.00029 0.00003 0.00364 0.00152 D1 0.00331 0.00039 0.00228 -0.02174 0.00048 D2 -0.00110 -0.00066 -0.00165 0.02263 -0.00047 D3 -0.01064 -0.00083 0.00100 0.00859 0.00013 D4 0.02205 0.00165 0.00008 -0.03290 -0.00463 D5 0.00156 0.00262 -0.00042 -0.00016 0.00067 D6 -0.00009 0.00041 -0.01939 0.01291 -0.02671 D7 -0.04661 -0.00076 0.01897 0.04332 0.02930 D8 0.00078 0.00003 0.00749 -0.02212 -0.00429 D9 0.01080 0.00013 -0.01271 -0.00525 -0.01452 D10 -0.00077 0.00008 -0.00013 0.00031 0.00064 D11 -0.00010 0.00054 -0.00046 0.05184 -0.00064 D12 0.00105 0.00006 0.00054 0.00186 -0.00150 D13 -0.00094 0.00035 0.00022 0.00796 -0.00177 B11 B12 B13 B14 B15 B11 0.31670 B12 0.00465 0.38615 B13 0.01721 0.00744 0.73098 B14 -0.00046 0.00126 0.00611 0.39294 B15 -0.00002 -0.00014 0.00537 0.00328 0.40342 A1 0.00012 0.00022 -0.00021 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00100 -0.00007 -0.00004 A3 -0.00261 -0.00044 -0.00163 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00076 -0.00020 -0.00009 A5 -0.00880 -0.00124 0.00579 -0.00058 0.00038 A6 0.00020 -0.00002 -0.00072 -0.00016 0.00003 A7 0.05285 0.00316 0.00639 0.00319 -0.00118 A8 -0.03330 -0.00419 -0.00744 -0.00142 -0.01048 A9 -0.02705 -0.00227 0.00318 0.00033 -0.00146 A10 0.00895 -0.00043 -0.01194 0.00053 -0.00903 A11 0.03543 -0.00405 -0.04244 0.00174 -0.00511 A12 0.06191 -0.02508 0.00487 0.00816 -0.01504 A13 0.00537 -0.00223 0.04018 0.00085 -0.02160 A14 -0.00127 0.00540 0.04167 -0.02273 -0.00013 D1 -0.00187 -0.00056 -0.00075 -0.00019 -0.00043 D2 0.00175 0.00061 0.00101 0.00010 0.00011 D3 0.00105 0.00039 -0.00094 0.00038 0.00029 D4 0.00477 -0.00073 0.00109 -0.00032 0.00040 D5 -0.00045 -0.00008 0.00049 -0.00012 0.00048 D6 0.04808 -0.00200 0.00991 0.00193 0.00040 D7 -0.05507 0.00250 -0.00909 -0.00106 -0.00436 D8 0.03471 0.00387 -0.00158 -0.00083 0.00182 D9 -0.00156 -0.00533 0.01738 0.00290 -0.00606 D10 0.00622 -0.00322 -0.00299 0.00060 -0.00141 D11 0.01992 0.00219 0.01142 0.00076 -0.01258 D12 0.00119 -0.00023 0.00016 0.00043 -0.00055 D13 0.00705 -0.00039 0.00097 0.00005 -0.00618 A1 A2 A3 A4 A5 A1 0.26963 A2 0.00075 0.27400 A3 0.00582 0.03343 0.27981 A4 0.11806 0.00119 -0.00091 0.27651 A5 -0.17338 0.19664 -0.07501 0.14728 2.49817 A6 -0.00343 -0.02004 0.00653 0.01813 -0.27362 A7 -0.00064 -0.00023 -0.00774 -0.00018 -0.01218 A8 0.00070 0.02783 0.07600 0.01313 0.02676 A9 0.00018 -0.00785 0.00634 -0.00045 -0.01146 A10 0.00010 0.00739 -0.02327 0.01564 -0.06631 A11 0.00012 -0.00092 0.00014 0.00030 -0.00299 A12 0.00104 -0.00098 -0.00251 0.00002 -0.00934 A13 0.00043 -0.00004 -0.00062 -0.00007 -0.00154 A14 -0.00019 -0.00002 -0.00010 -0.00051 0.00059 D1 0.00405 -0.07869 -0.00372 0.00617 -0.01712 D2 0.00133 0.07725 0.00127 0.00080 0.00415 D3 -0.00461 -0.00215 -0.00276 -0.00588 -0.00134 D4 0.00049 0.09270 -0.02681 -0.00098 0.11388 D5 -0.00507 -0.00072 0.00076 0.00091 0.00925 D6 -0.00010 -0.00215 0.00200 -0.00014 0.00373 D7 -0.00209 -0.02162 0.09369 0.01535 -0.07672 D8 -0.00004 0.00271 -0.00007 -0.00017 -0.00047 D9 -0.00276 0.00430 -0.00475 0.00165 0.00362 D10 -0.00043 0.00007 -0.00092 -0.00029 -0.00033 D11 -0.00066 0.00010 -0.00070 0.00324 -0.01606 D12 -0.00003 0.00024 -0.00184 0.00076 0.00112 D13 -0.00010 -0.00053 -0.00163 -0.00024 0.00331 A6 A7 A8 A9 A10 A6 0.29784 A7 0.00216 3.57705 A8 -0.00219 -3.61862 4.45300 A9 -0.00132 -0.07348 0.05370 0.27099 A10 -0.00016 -0.09890 0.49821 0.04825 0.78136 A11 0.00018 -0.00911 0.00752 -0.01302 -0.00932 A12 -0.00131 0.04703 0.04018 0.00795 0.05837 A13 0.00000 0.00644 -0.00671 0.00030 -0.00015 A14 -0.00026 -0.00349 0.01647 0.00013 0.01035 D1 0.00016 -0.00820 0.06528 0.00392 -0.01494 D2 0.00042 0.00672 -0.05642 -0.00415 0.01508 D3 0.00090 -0.00313 0.04486 0.00073 0.04062 D4 -0.01008 0.00017 -0.00956 -0.03320 -0.01704 D5 -0.00634 0.00036 -0.00951 0.00072 -0.00323 D6 -0.00183 -0.02673 0.03200 0.09010 -0.10690 D7 -0.00068 0.02608 0.15787 -0.06169 0.25059 D8 0.00057 -0.13736 0.14552 -0.01215 -0.06894 D9 0.00047 0.15630 -0.24494 0.07393 -0.08905 D10 0.00003 -0.00386 0.00685 -0.00488 0.00720 D11 -0.00024 -0.00897 0.18032 -0.00095 0.17335 D12 0.00030 -0.00536 0.00445 0.00247 0.01777 D13 0.00009 -0.00399 0.03768 0.00309 0.03934 A11 A12 A13 A14 D1 A11 0.29677 A12 0.15316 0.40442 A13 0.00323 0.02534 0.27208 A14 -0.01824 -0.01331 0.11926 0.27671 D1 -0.00148 -0.00061 -0.00026 0.00044 0.15479 D2 0.00131 0.00036 0.00034 -0.00002 -0.12664 D3 -0.00002 -0.00106 -0.00015 -0.00021 -0.00996 D4 0.00026 0.00174 0.00031 0.00030 -0.07636 D5 0.00010 -0.00088 0.00040 0.00027 0.01725 D6 -0.00667 0.03480 0.00642 0.00043 -0.00039 D7 0.00569 -0.02259 -0.00783 0.00095 0.07862 D8 0.01619 -0.00064 0.00037 0.00134 0.00148 D9 -0.02343 0.02843 0.00154 -0.00044 0.00072 D10 0.01337 0.01421 0.00022 0.00032 -0.00020 D11 -0.00787 0.05403 -0.00220 0.01223 0.00186 D12 0.00348 0.00056 -0.00362 -0.00043 -0.00080 D13 0.00469 0.01502 0.00052 0.00387 -0.00112 D2 D3 D4 D5 D6 D2 0.12621 D3 0.00002 0.13887 D4 0.05710 -0.13210 0.40797 D5 -0.00016 0.04888 -0.06921 0.09556 D6 0.00029 -0.00024 0.00068 0.00076 0.49973 D7 -0.07791 0.04449 -0.27218 -0.00274 -0.50341 D8 -0.00140 -0.00043 -0.00111 0.00000 0.15706 D9 -0.00063 0.01374 -0.01665 -0.00104 0.18058 D10 0.00025 -0.00071 0.00149 -0.00064 -0.00132 D11 -0.00140 0.01650 -0.01697 -0.00198 0.00256 D12 0.00119 -0.00029 0.00146 -0.00018 -0.00618 D13 0.00100 -0.00048 0.00112 0.00060 -0.00219 D7 D8 D9 D10 D11 D7 0.88516 D8 -0.15481 0.24092 D9 -0.15989 -0.12506 0.28592 D10 0.00301 0.00193 -0.00156 0.10271 D11 0.07703 0.00508 0.01497 -0.09692 0.22542 D12 0.00501 -0.00203 -0.00155 -0.03219 0.03248 D13 0.01438 -0.00097 0.01093 -0.04255 0.07951 D12 D13 D12 0.08958 D13 -0.01479 0.09965 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 110.31979 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68781 0.00008 -0.00037 0.00142 0.00105 4.68886 B2 2.03222 -0.00110 -0.00078 -0.00169 -0.00246 2.02976 B3 2.04807 -0.00016 -0.00010 -0.00025 -0.00035 2.04772 B4 2.04814 0.00005 0.00000 0.00016 0.00016 2.04830 B5 2.02372 0.00030 0.00014 0.00054 0.00067 2.02439 B6 2.48863 0.00004 0.00007 -0.00001 0.00006 2.48869 B7 2.03501 -0.00079 -0.00053 -0.00121 -0.00173 2.03328 B8 4.12619 0.00015 0.00057 -0.00122 -0.00066 4.12554 B9 2.98224 -0.00006 0.00058 -0.00183 -0.00125 2.98098 B10 2.04838 -0.00028 -0.00018 -0.00045 -0.00063 2.04775 B11 2.84342 0.00001 -0.00013 0.00048 0.00035 2.84376 B12 2.03513 -0.00084 -0.00057 -0.00129 -0.00186 2.03327 B13 2.48865 0.00004 0.00007 -0.00003 0.00004 2.48869 B14 2.03149 -0.00079 -0.00052 -0.00120 -0.00172 2.02977 B15 2.02374 0.00029 0.00013 0.00052 0.00065 2.02439 A1 2.65641 0.00003 0.00003 0.00001 0.00004 2.65645 A2 1.56106 0.00001 0.00040 -0.00112 -0.00073 1.56033 A3 2.35978 -0.00001 0.00074 -0.00224 -0.00150 2.35828 A4 1.59823 -0.00002 -0.00003 -0.00009 -0.00012 1.59810 A5 0.53400 -0.00001 0.00012 -0.00039 -0.00027 0.53373 A6 2.09244 -0.00002 -0.00001 -0.00005 -0.00006 2.09238 A7 2.39885 0.00016 -0.00041 0.00137 0.00095 2.39981 A8 1.90995 -0.00004 -0.00037 0.00107 0.00071 1.91066 A9 1.89403 0.00001 -0.00011 0.00036 0.00025 1.89428 A10 1.90992 0.00004 -0.00036 0.00108 0.00072 1.91064 A11 2.03630 0.00002 0.00010 -0.00020 -0.00010 2.03619 A12 2.14585 0.00001 -0.00026 0.00076 0.00050 2.14635 A13 2.13040 0.00001 0.00006 -0.00013 -0.00006 2.13034 A14 2.12822 -0.00003 0.00000 -0.00014 -0.00014 2.12808 D1 2.76240 -0.00002 0.00135 -0.00416 -0.00281 2.75959 D2 0.74656 -0.00001 0.00045 -0.00149 -0.00104 0.74552 D3 -0.50229 -0.00003 0.00025 -0.00093 -0.00068 -0.50297 D4 2.52437 0.00002 -0.00121 0.00350 0.00230 2.52666 D5 2.99656 0.00001 -0.00149 0.00447 0.00298 2.99954 D6 1.40826 0.00000 -0.00228 0.00663 0.00435 1.41261 D7 1.42004 0.00002 -0.00166 0.00488 0.00322 1.42326 D8 1.11004 0.00001 0.00087 -0.00249 -0.00162 1.10842 D9 -1.00133 0.00001 0.00095 -0.00285 -0.00189 -1.00323 D10 -1.58086 0.00000 -0.00020 0.00055 0.00034 -1.58052 D11 1.42003 0.00002 -0.00165 0.00489 0.00324 1.42327 D12 -3.01152 -0.00002 0.00138 -0.00416 -0.00278 -3.01430 D13 0.13549 -0.00003 0.00173 -0.00526 -0.00353 0.13196 Item Value Threshold Pt 42 Converged? Maximum Force 0.001102 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.004348 0.001800 NO RMS Displacement 0.001656 0.001200 NO Predicted change in energy=-7.170120D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.481238( 1) 3 3 H 2 1.074101( 2) 1 152.203( 16) 4 4 H 1 1.083607( 3) 2 89.401( 17) 3 158.113( 30) 0 5 5 H 1 1.083912( 4) 2 135.120( 18) 3 42.715( 31) 0 6 6 H 2 1.071261( 5) 1 91.565( 19) 4 -28.818( 32) 0 7 7 C 2 1.316959( 6) 1 30.581( 20) 4 144.767( 33) 0 8 8 H 7 1.075963( 7) 2 119.884( 21) 1 171.861( 34) 0 9 9 H 1 2.183141( 8) 7 137.499( 22) 2 80.937( 35) 0 10 10 C 1 1.577469( 9) 7 109.472( 23) 2 81.547( 36) 0 11 11 H 10 1.083623( 10) 1 108.534( 24) 7 63.508( 37) 0 12 12 C 10 1.504855( 11) 1 109.472( 25) 7 -57.481( 38) 0 13 13 H 12 1.075962( 12) 10 116.665( 26) 1 -90.557( 39) 0 14 14 C 12 1.316957( 13) 10 122.977( 27) 1 81.548( 40) 0 15 15 H 14 1.074109( 14) 12 122.059( 28) 10 -172.707( 41) 0 16 16 H 14 1.071262( 15) 12 121.930( 29) 10 7.561( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.481238 3 1 0 0.500890 0.000000 3.431397 4 1 0 -1.005446 -0.403922 0.011336 5 1 0 0.561953 -0.518835 -0.768039 6 1 0 -1.063036 0.129223 2.510489 7 6 0 0.651912 -0.154656 1.347451 8 1 0 1.721357 -0.272619 1.355746 9 1 0 -0.563494 1.630633 -1.337765 10 6 0 -0.078721 1.530587 -0.373515 11 1 0 0.930220 1.915612 -0.463133 12 6 0 -0.838307 2.269296 0.695095 13 1 0 -1.902051 2.356305 0.558813 14 6 0 -0.287181 2.661836 1.824939 15 1 0 -0.865915 3.084922 2.624798 16 1 0 0.766800 2.581758 1.999043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.481238 0.000000 3 H 3.467763 1.074101 0.000000 4 H 1.083607 2.697127 3.758859 0.000000 5 H 1.083912 3.338081 4.231806 1.754244 0.000000 6 H 2.729340 1.071261 1.819515 2.556037 3.716088 7 C 1.504836 1.316959 2.095127 2.143402 2.148491 8 H 2.208040 2.074638 2.423260 3.043047 2.432139 9 H 2.183141 4.190618 5.151387 2.480889 2.492275 10 C 1.577469 3.240141 4.141981 2.179278 2.183173 11 H 2.179305 3.633759 4.361337 3.058131 2.480952 12 C 2.517066 3.007120 3.798751 2.764337 3.446036 13 H 3.079325 3.586878 4.424708 2.953386 4.012267 14 C 3.240100 2.756551 3.207356 3.633722 4.190612 15 H 4.141995 3.207361 3.469222 4.361386 5.151429 16 H 3.354046 2.736050 2.964426 4.000765 4.160815 6 7 8 9 10 6 H 0.000000 7 C 2.091481 0.000000 8 H 3.041012 1.075963 0.000000 9 H 4.160870 3.445991 4.012221 0.000000 10 C 3.354128 2.517060 3.079315 1.083878 0.000000 11 H 4.000836 2.764358 2.953400 1.754246 1.083623 12 C 2.815328 2.919224 3.667380 2.148472 1.504855 13 H 3.077805 3.667370 4.547025 2.432148 2.208071 14 C 2.736066 3.007078 3.586836 3.338028 2.481206 15 H 2.964470 3.798721 4.424653 4.231823 3.467782 16 H 3.102387 2.815267 3.077739 3.715994 2.729267 11 12 13 14 15 11 H 0.000000 12 C 2.143426 0.000000 13 H 3.043082 1.075962 0.000000 14 C 2.697071 1.316957 2.074664 0.000000 15 H 3.758817 2.095176 2.423378 1.074109 0.000000 16 H 2.555927 2.091479 3.041030 1.071262 1.819479 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2034 C2-C1-H4= 89.4006 C2-C1-H5=135.1195 H4-C1-H5=108.0616 C1-C2-H6= 91.5646 H3-C2-H6=116.0146 C1-C2-C7= 30.5808 H3-C2-C7=122.0547 H6-C2-C7=121.9302 C2-C7-H8=119.8844 C2-C1-H9=127.7901 H4-C1-H9= 92.5985 H5-C1-H9= 93.2761 C2-C1-C10=103.6966 H4-C1-C10=108.5331 H5-C1-C10=108.8164 H9-C1-C10= 28.0307 C1-C10-H11=108.5342 C1-C10-C12=109.4719 H11-C10-C12=110.7493 C10-C12-H13=116.6653 C10-C12-C14=122.9768 H13-C12-C14=119.8872 C12-C14-H15=122.0592 C12-C14-H16=121.9301 H15-C14-H16=116.0102 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759797 1.217052 0.211498 2 6 0 -1.346011 -1.192437 0.296716 3 1 0 -1.728598 -2.093446 -0.145440 4 1 0 -0.816314 1.257374 1.292878 5 1 0 -1.232525 2.109013 -0.183215 6 1 0 -0.898625 -1.297179 1.264432 7 6 0 -1.426045 -0.026916 -0.311180 8 1 0 -1.873977 0.039000 -1.287248 9 1 0 1.232668 2.108897 0.183195 10 6 0 0.759898 1.216996 -0.211510 11 1 0 0.816439 1.257279 -1.292907 12 6 0 1.426058 -0.027021 0.311217 13 1 0 1.873982 0.038864 1.287290 14 6 0 1.345904 -1.192510 -0.296719 15 1 0 1.728418 -2.093617 0.145320 16 1 0 0.898495 -1.297172 -1.264434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6107467 3.5885933 2.3038062 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6894398753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.677044713 A.U. after 13 cycles Convg = 0.2162D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.85D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001063418 0.001162982 0.001173272 2 6 0.003159629 -0.012499867 0.002444303 3 1 0.000361109 -0.001864098 0.000086002 4 1 -0.000113388 0.000201368 0.000234804 5 1 -0.000268887 -0.000007534 0.000021835 6 1 0.000249013 -0.000790248 0.000413094 7 6 0.001012600 -0.002932697 0.000133849 8 1 0.000010078 -0.000417936 -0.000212461 9 1 0.000258649 0.000024839 0.000016337 10 6 0.000945987 -0.000474736 0.001681676 11 1 0.000077174 -0.000074731 0.000309722 12 6 -0.000947547 0.002643778 -0.001306947 13 1 0.000017482 0.000276466 -0.000379124 14 6 -0.003098212 0.012182247 -0.003784869 15 1 -0.000334598 0.001684834 -0.000811984 16 1 -0.000265672 0.000885334 -0.000019508 ------------------------------------------------------------------- Cartesian Forces: Max 0.012499867 RMS 0.002818522 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009370( 1) 3 H 2 0.000244( 2) 1 -0.000567( 16) 4 H 1 0.000033( 3) 2 -0.000480( 17) 3 -0.002036( 30) 0 5 H 1 -0.000151( 4) 2 0.000248( 18) 3 0.000272( 31) 0 6 H 2 -0.000331( 5) 1 0.000855( 19) 4 0.001527( 32) 0 7 C 2 -0.011289( 6) 1 -0.016535( 20) 4 0.000979( 33) 0 8 H 7 0.000054( 7) 2 0.000492( 21) 1 0.000701( 34) 0 9 H 1 -0.000058( 8) 7 -0.000496( 22) 2 0.000623( 35) 0 10 C 1 0.017815( 9) 7 0.075867( 23) 2 0.027882( 36) 0 11 H 10 0.000020( 10) 1 -0.000337( 24) 7 -0.000549( 37) 0 12 C 10 0.006536( 11) 1 0.075280( 25) 7 -0.018565( 38) 0 13 H 12 0.000053( 12) 10 -0.000378( 26) 1 -0.000777( 39) 0 14 C 12 -0.001111( 13) 10 0.021279( 27) 1 0.030125( 40) 0 15 H 14 0.000239( 14) 12 -0.001105( 28) 10 -0.003104( 41) 0 16 H 14 -0.000331( 15) 12 0.000742( 29) 10 0.001343( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.075866964 RMS 0.018759253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 44 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28462 B2 0.00100 0.39507 B3 0.00150 -0.00009 0.37174 B4 0.00692 0.00028 0.00406 0.37139 B5 -0.00183 0.00327 0.00067 -0.00015 0.40260 B6 -0.18111 0.00370 0.00426 -0.00721 0.00884 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00083 0.00010 0.00043 0.00059 0.00010 B9 0.02832 0.00051 0.00577 0.00503 -0.00302 B10 0.00002 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00518 0.00007 0.00020 -0.00066 0.00065 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00318 -0.00018 0.00035 -0.00008 0.00157 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00068 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00879 0.00080 0.00093 0.00108 -0.02134 A2 0.00960 -0.00093 -0.00365 -0.01616 0.00222 A3 0.07957 0.00214 -0.00683 0.00072 -0.00016 A4 0.00002 -0.02263 0.00137 -0.00060 -0.00061 A5 0.42578 -0.03502 0.02892 -0.00784 0.03620 A6 -0.00665 -0.00181 -0.00398 0.00117 0.00528 A7 -0.00692 -0.00027 0.00304 0.00284 -0.00052 A8 0.07028 0.00165 -0.01159 -0.01221 -0.00736 A9 -0.00197 0.00014 0.00398 -0.00065 -0.00024 A10 0.02758 0.00196 -0.00311 0.00572 -0.01144 A11 0.00020 0.00013 0.00110 -0.00012 0.00004 A12 -0.00065 0.00057 -0.00002 0.00035 0.00079 A13 0.00016 -0.00005 0.00006 0.00003 -0.00011 A14 0.00030 -0.00022 -0.00023 0.00004 -0.00010 D1 -0.00359 0.00037 0.01380 0.00396 -0.00210 D2 0.00450 -0.00009 -0.01457 -0.00415 0.00040 D3 0.00965 0.00160 -0.00218 -0.00054 -0.00711 D4 -0.00490 -0.00208 -0.00763 0.01109 0.01015 D5 -0.00307 -0.00036 -0.00016 0.00058 0.00074 D6 -0.00010 -0.00006 -0.00063 -0.00002 -0.00016 D7 0.04452 0.00186 0.01333 -0.01425 -0.01445 D8 -0.00148 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00076 0.00069 -0.00158 0.00062 -0.00442 D10 0.00044 0.00014 -0.00057 0.00025 -0.00049 D11 0.00081 0.00081 -0.00098 -0.00033 -0.00299 D12 -0.00044 -0.00015 0.00001 0.00039 -0.00058 D13 0.00059 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85546 B7 0.01250 0.38842 B8 -0.00006 0.00037 0.22506 B9 -0.02929 0.00033 -0.10914 0.34006 B10 0.00053 0.00040 -0.00040 0.00913 0.37171 B11 0.00708 -0.00019 -0.00547 0.03950 0.00497 B12 -0.00012 -0.00005 0.00090 0.00036 -0.00028 B13 -0.00205 -0.00003 -0.00041 -0.00522 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00104 0.00006 0.00006 -0.00307 0.00067 A1 0.02904 -0.00217 0.00010 -0.00043 0.00006 A2 0.02768 0.00451 0.00046 -0.01023 -0.00033 A3 -0.09248 -0.00109 0.00198 -0.03042 0.00005 A4 0.04078 0.00535 0.00011 0.00453 -0.00022 A5 -0.14359 0.05035 0.00012 0.01924 0.00167 A6 0.01382 0.00450 -0.00040 0.00021 -0.00100 A7 0.00146 -0.00112 0.63455 -0.19755 0.02540 A8 -0.06722 0.00255 -0.61683 0.31828 -0.03053 A9 0.00022 0.00091 0.00359 0.03105 -0.00297 A10 -0.02992 -0.00013 0.00680 0.16713 -0.00882 A11 0.00010 0.00001 0.00054 -0.00118 0.00392 A12 0.00115 0.00061 -0.00255 0.03930 -0.00482 A13 -0.00033 0.00024 -0.00002 0.00093 0.00069 A14 -0.00080 0.00029 0.00003 0.00357 0.00152 D1 0.00342 0.00040 0.00228 -0.02176 0.00048 D2 -0.00126 -0.00066 -0.00166 0.02263 -0.00047 D3 -0.01036 -0.00081 0.00100 0.00832 0.00013 D4 0.02177 0.00161 0.00006 -0.03261 -0.00463 D5 0.00156 0.00258 -0.00042 -0.00014 0.00067 D6 -0.00011 0.00041 -0.01839 0.01259 -0.02661 D7 -0.04616 -0.00075 0.01799 0.04232 0.02921 D8 0.00079 0.00003 0.00748 -0.02212 -0.00429 D9 0.01088 0.00013 -0.01271 -0.00502 -0.01450 D10 -0.00074 0.00008 -0.00014 0.00031 0.00064 D11 -0.00013 0.00054 -0.00047 0.05059 -0.00064 D12 0.00101 0.00006 0.00054 0.00184 -0.00149 D13 -0.00086 0.00034 0.00022 0.00772 -0.00177 B11 B12 B13 B14 B15 B11 0.31650 B12 0.00464 0.38842 B13 0.01710 0.00742 0.73099 B14 -0.00046 0.00126 0.00610 0.39506 B15 -0.00002 -0.00014 0.00541 0.00327 0.40260 A1 0.00012 0.00022 -0.00019 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00098 -0.00007 -0.00004 A3 -0.00262 -0.00044 -0.00164 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00074 -0.00020 -0.00009 A5 -0.00872 -0.00124 0.00576 -0.00058 0.00036 A6 0.00020 -0.00002 -0.00072 -0.00015 0.00003 A7 0.05270 0.00317 0.00634 0.00318 -0.00118 A8 -0.03356 -0.00419 -0.00759 -0.00141 -0.01036 A9 -0.02707 -0.00227 0.00316 0.00033 -0.00146 A10 0.00868 -0.00041 -0.01197 0.00056 -0.00895 A11 0.03548 -0.00407 -0.04246 0.00174 -0.00512 A12 0.06174 -0.02507 0.00472 0.00817 -0.01500 A13 0.00534 -0.00223 0.04020 0.00087 -0.02164 A14 -0.00129 0.00539 0.04167 -0.02269 -0.00013 D1 -0.00188 -0.00056 -0.00077 -0.00018 -0.00043 D2 0.00176 0.00061 0.00100 0.00010 0.00010 D3 0.00103 0.00039 -0.00087 0.00038 0.00029 D4 0.00477 -0.00072 0.00106 -0.00032 0.00040 D5 -0.00044 -0.00008 0.00048 -0.00012 0.00048 D6 0.04808 -0.00200 0.00986 0.00192 0.00040 D7 -0.05503 0.00249 -0.00914 -0.00104 -0.00432 D8 0.03471 0.00386 -0.00158 -0.00083 0.00182 D9 -0.00164 -0.00533 0.01732 0.00289 -0.00596 D10 0.00620 -0.00317 -0.00293 0.00058 -0.00138 D11 0.01956 0.00213 0.01119 0.00078 -0.01240 D12 0.00123 -0.00022 0.00019 0.00041 -0.00055 D13 0.00695 -0.00038 0.00100 0.00007 -0.00606 A1 A2 A3 A4 A5 A1 0.26982 A2 0.00074 0.27409 A3 0.00581 0.03310 0.27999 A4 0.11812 0.00120 -0.00091 0.27659 A5 -0.17356 0.19713 -0.07499 0.14744 2.49922 A6 -0.00345 -0.02005 0.00653 0.01814 -0.27386 A7 -0.00066 -0.00026 -0.00775 -0.00018 -0.01223 A8 0.00069 0.02801 0.07619 0.01284 0.02796 A9 0.00018 -0.00789 0.00634 -0.00045 -0.01145 A10 0.00005 0.00736 -0.02332 0.01529 -0.06491 A11 0.00012 -0.00092 0.00013 0.00030 -0.00298 A12 0.00103 -0.00098 -0.00252 0.00002 -0.00916 A13 0.00042 -0.00004 -0.00063 -0.00007 -0.00152 A14 -0.00018 -0.00002 -0.00010 -0.00050 0.00060 D1 0.00398 -0.07874 -0.00374 0.00605 -0.01672 D2 0.00134 0.07730 0.00126 0.00080 0.00404 D3 -0.00460 -0.00215 -0.00277 -0.00580 -0.00114 D4 0.00054 0.09281 -0.02662 -0.00093 0.11323 D5 -0.00497 -0.00074 0.00074 0.00088 0.00875 D6 -0.00011 -0.00215 0.00199 -0.00014 0.00371 D7 -0.00212 -0.02193 0.09399 0.01499 -0.07567 D8 -0.00004 0.00272 -0.00007 -0.00017 -0.00047 D9 -0.00273 0.00428 -0.00476 0.00153 0.00377 D10 -0.00043 0.00007 -0.00092 -0.00030 -0.00029 D11 -0.00067 0.00009 -0.00069 0.00312 -0.01566 D12 -0.00003 0.00024 -0.00185 0.00074 0.00109 D13 -0.00010 -0.00052 -0.00164 -0.00025 0.00329 A6 A7 A8 A9 A10 A6 0.29796 A7 0.00216 3.56959 A8 -0.00215 -3.61109 4.43531 A9 -0.00132 -0.07380 0.05393 0.27115 A10 -0.00012 -0.09861 0.48870 0.04838 0.77140 A11 0.00018 -0.00909 0.00748 -0.01303 -0.00933 A12 -0.00129 0.04682 0.03865 0.00797 0.05714 A13 -0.00001 0.00641 -0.00675 0.00031 -0.00021 A14 -0.00026 -0.00350 0.01628 0.00013 0.01020 D1 0.00013 -0.00820 0.06528 0.00391 -0.01496 D2 0.00043 0.00672 -0.05635 -0.00414 0.01511 D3 0.00089 -0.00313 0.04382 0.00072 0.03939 D4 -0.01000 0.00019 -0.00855 -0.03318 -0.01583 D5 -0.00613 0.00036 -0.00940 0.00073 -0.00314 D6 -0.00182 -0.02263 0.02731 0.08987 -0.10689 D7 -0.00068 0.02199 0.15784 -0.06144 0.24608 D8 0.00057 -0.13795 0.14586 -0.01219 -0.06903 D9 0.00046 0.15576 -0.24436 0.07398 -0.08876 D10 0.00003 -0.00382 0.00673 -0.00485 0.00709 D11 -0.00023 -0.00890 0.17588 -0.00091 0.16881 D12 0.00029 -0.00539 0.00450 0.00246 0.01791 D13 0.00009 -0.00400 0.03663 0.00307 0.03842 A11 A12 A13 A14 D1 A11 0.29691 A12 0.15329 0.40412 A13 0.00325 0.02530 0.27216 A14 -0.01824 -0.01337 0.11926 0.27677 D1 -0.00148 -0.00062 -0.00027 0.00042 0.15520 D2 0.00131 0.00037 0.00034 -0.00002 -0.12706 D3 -0.00002 -0.00106 -0.00015 -0.00022 -0.00997 D4 0.00026 0.00174 0.00031 0.00031 -0.07642 D5 0.00010 -0.00085 0.00040 0.00028 0.01726 D6 -0.00667 0.03475 0.00641 0.00042 -0.00040 D7 0.00569 -0.02288 -0.00784 0.00091 0.07864 D8 0.01619 -0.00065 0.00037 0.00134 0.00148 D9 -0.02342 0.02811 0.00155 -0.00051 0.00071 D10 0.01317 0.01395 0.00022 0.00031 -0.00019 D11 -0.00767 0.05277 -0.00224 0.01205 0.00185 D12 0.00341 0.00068 -0.00350 -0.00038 -0.00081 D13 0.00459 0.01468 0.00040 0.00375 -0.00112 D2 D3 D4 D5 D6 D2 0.12663 D3 0.00001 0.13842 D4 0.05720 -0.13163 0.40729 D5 -0.00015 0.04894 -0.06927 0.09565 D6 0.00029 -0.00025 0.00071 0.00077 0.49901 D7 -0.07793 0.04328 -0.27097 -0.00267 -0.50268 D8 -0.00140 -0.00043 -0.00113 0.00001 0.15661 D9 -0.00065 0.01329 -0.01618 -0.00103 0.18060 D10 0.00024 -0.00071 0.00149 -0.00063 -0.00131 D11 -0.00139 0.01597 -0.01646 -0.00193 0.00259 D12 0.00119 -0.00029 0.00148 -0.00017 -0.00620 D13 0.00100 -0.00047 0.00112 0.00060 -0.00221 D7 D8 D9 D10 D11 D7 0.88095 D8 -0.15436 0.24088 D9 -0.16095 -0.12504 0.28576 D10 0.00293 0.00190 -0.00152 0.10280 D11 0.07468 0.00504 0.01401 -0.09711 0.22216 D12 0.00502 -0.00203 -0.00163 -0.03222 0.03252 D13 0.01395 -0.00098 0.01055 -0.04261 0.07851 D12 D13 D12 0.08955 D13 -0.01481 0.09935 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 86.15487 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68886 0.00000 -0.00130 -0.00502 -0.00632 4.68254 B2 2.02976 0.00003 -0.00024 0.05479 0.05455 2.08431 B3 2.04772 0.00000 0.00001 0.00797 0.00798 2.05570 B4 2.04830 0.00000 -0.00008 -0.00238 -0.00246 2.04584 B5 2.02439 0.00002 -0.00012 -0.01353 -0.01365 2.01074 B6 2.48869 -0.00002 0.00012 -0.00258 -0.00246 2.48623 B7 2.03328 0.00001 -0.00009 0.03872 0.03863 2.07191 B8 4.12554 0.00001 0.00146 -0.00601 -0.00455 4.12099 B9 2.98098 -0.00002 0.00184 0.00319 0.00504 2.98602 B10 2.04775 -0.00001 0.00001 0.01406 0.01407 2.06182 B11 2.84376 -0.00001 -0.00043 -0.00099 -0.00141 2.84235 B12 2.03327 0.00001 -0.00010 0.04145 0.04134 2.07462 B13 2.48869 -0.00002 0.00012 -0.00204 -0.00192 2.48677 B14 2.02977 0.00000 -0.00009 0.03824 0.03816 2.06793 B15 2.02439 0.00002 -0.00013 -0.01296 -0.01309 2.01130 A1 2.65645 0.00001 0.00004 -0.00153 -0.00148 2.65497 A2 1.56033 0.00000 0.00114 -0.00104 0.00010 1.56043 A3 2.35828 0.00000 0.00224 0.00078 0.00301 2.36129 A4 1.59810 0.00000 -0.00002 0.00227 0.00226 1.60036 A5 0.53373 -0.00002 0.00039 0.00090 0.00129 0.53502 A6 2.09238 0.00000 0.00002 0.00141 0.00144 2.09381 A7 2.39981 0.00001 -0.00132 -0.00239 -0.00371 2.39609 A8 1.91066 0.00001 -0.00110 -0.00024 -0.00134 1.90931 A9 1.89428 -0.00001 -0.00033 -0.00021 -0.00054 1.89373 A10 1.91064 0.00001 -0.00110 -0.00059 -0.00169 1.90895 A11 2.03619 -0.00001 0.00025 -0.00084 -0.00059 2.03561 A12 2.14635 0.00002 -0.00081 -0.00065 -0.00146 2.14489 A13 2.13034 0.00001 0.00015 -0.00084 -0.00068 2.12965 A14 2.12808 -0.00001 0.00007 0.00210 0.00217 2.13025 D1 2.75959 -0.00001 0.00426 0.00618 0.01044 2.77003 D2 0.74552 -0.00001 0.00157 0.00605 0.00762 0.75315 D3 -0.50297 0.00000 0.00095 0.00497 0.00592 -0.49704 D4 2.52666 0.00000 -0.00349 0.00245 -0.00104 2.52563 D5 2.99954 0.00000 -0.00449 -0.00172 -0.00622 2.99332 D6 1.41261 -0.00001 -0.00655 0.00515 -0.00141 1.41120 D7 1.42326 -0.00002 -0.00484 0.00215 -0.00269 1.42057 D8 1.10842 0.00001 0.00241 -0.00419 -0.00178 1.10664 D9 -1.00323 0.00005 0.00271 -0.00307 -0.00036 -1.00359 D10 -1.58052 -0.00001 -0.00047 0.00341 0.00294 -1.57758 D11 1.42327 -0.00002 -0.00484 0.00174 -0.00310 1.42017 D12 -3.01430 -0.00001 0.00419 0.00198 0.00617 -3.00813 D13 0.13196 0.00000 0.00526 0.00315 0.00841 0.14037 Item Value Threshold Pt 42 Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.054552 0.001800 NO RMS Displacement 0.014462 0.001200 NO Predicted change in energy=-1.651272D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.477893( 1) 3 3 H 2 1.102969( 2) 1 152.118( 16) 4 4 H 1 1.087827( 3) 2 89.406( 17) 3 158.711( 30) 0 5 5 H 1 1.082610( 4) 2 135.292( 18) 3 43.152( 31) 0 6 6 H 2 1.064040( 5) 1 91.694( 19) 4 -28.478( 32) 0 7 7 C 2 1.315656( 6) 1 30.655( 20) 4 144.708( 33) 0 8 8 H 7 1.096406( 7) 2 119.967( 21) 1 171.505( 34) 0 9 9 H 1 2.180735( 8) 7 137.286( 22) 2 80.856( 35) 0 10 10 C 1 1.580134( 9) 7 109.396( 23) 2 81.392( 36) 0 11 11 H 10 1.091067( 10) 1 108.503( 24) 7 63.406( 37) 0 12 12 C 10 1.504107( 11) 1 109.375( 25) 7 -57.502( 38) 0 13 13 H 12 1.097839( 12) 10 116.632( 26) 1 -90.389( 39) 0 14 14 C 12 1.315940( 13) 10 122.893( 27) 1 81.370( 40) 0 15 15 H 14 1.094300( 14) 12 122.020( 28) 10 -172.353( 41) 0 16 16 H 14 1.064336( 15) 12 122.054( 29) 10 8.043( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.477893 3 1 0 0.515799 0.000000 3.452825 4 1 0 -1.013542 -0.394934 0.011275 5 1 0 0.555623 -0.520893 -0.769415 6 1 0 -1.055212 0.133112 2.509348 7 6 0 0.650866 -0.162322 1.346092 8 1 0 1.739867 -0.289295 1.353941 9 1 0 -0.544159 1.640921 -1.329238 10 6 0 -0.064208 1.534822 -0.370165 11 1 0 0.955529 1.912779 -0.457987 12 6 0 -0.816525 2.275453 0.701199 13 1 0 -1.901496 2.371474 0.563832 14 6 0 -0.261200 2.654549 1.832393 15 1 0 -0.847150 3.082199 2.651705 16 1 0 0.785785 2.569714 2.003962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.477893 0.000000 3 H 3.491139 1.102969 0.000000 4 H 1.087827 2.695820 3.786703 0.000000 5 H 1.082610 3.335424 4.254436 1.757163 0.000000 6 H 2.725439 1.064040 1.837374 2.553612 3.711171 7 C 1.503974 1.315656 2.117290 2.146182 2.147792 8 H 2.223507 2.091434 2.446905 3.065155 2.442276 9 H 2.180735 4.181265 5.165681 2.482338 2.489249 10 C 1.580134 3.235930 4.160209 2.184191 2.183931 11 H 2.186666 3.631962 4.375675 3.069688 2.485894 12 C 2.517157 3.000174 3.811065 2.765100 3.444568 13 H 3.091518 3.592103 4.451234 2.957498 4.022532 14 C 3.236128 2.744363 3.205645 3.630680 4.185694 15 H 4.153210 3.201223 3.464011 4.369212 5.162761 16 H 3.352127 2.728644 2.962352 3.999690 4.158899 6 7 8 9 10 6 H 0.000000 7 C 2.085941 0.000000 8 H 3.053827 1.096406 0.000000 9 H 4.155647 3.440517 4.017705 0.000000 10 C 3.352384 2.517373 3.091057 1.077697 0.000000 11 H 4.001921 2.766507 2.957600 1.755576 1.091067 12 C 2.813538 2.917511 3.679558 2.144643 1.504107 13 H 3.084071 3.680571 4.578590 2.441268 2.224402 14 C 2.728804 3.000520 3.591574 3.332180 2.478681 15 H 2.959844 3.804681 4.443402 4.244643 3.484118 16 H 3.095435 2.813364 3.083299 3.706971 2.725797 11 12 13 14 15 11 H 0.000000 12 C 2.148353 0.000000 13 H 3.068730 1.097839 0.000000 14 C 2.697498 1.315940 2.092832 0.000000 15 H 3.779865 2.110983 2.444584 1.094300 0.000000 16 H 2.553737 2.085948 3.055283 1.064336 1.829943 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.1184 C2-C1-H4= 89.4061 C2-C1-H5=135.2922 H4-C1-H5=108.1114 C1-C2-H6= 91.694 H3-C2-H6=115.9532 C1-C2-C7= 30.6546 H3-C2-C7=121.941 H6-C2-C7=122.1048 C2-C7-H8=119.9667 C2-C1-H9=127.556 H4-C1-H9= 92.6943 H5-C1-H9= 93.2624 C2-C1-C10=103.5481 H4-C1-C10=108.494 H5-C1-C10=108.7665 H9-C1-C10= 27.8939 C1-C10-H11=108.503 C1-C10-C12=109.3748 H11-C10-C12=110.7466 C10-C12-H13=116.6317 C10-C12-C14=122.893 H13-C12-C14=119.9613 C12-C14-H15=122.02 C12-C14-H16=122.0544 H15-C14-H16=115.9245 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759775 1.217870 -0.214271 2 6 0 1.339670 -1.189710 -0.299347 3 1 0 1.727536 -2.115824 0.157175 4 1 0 0.812568 1.257351 -1.300099 5 1 0 1.231806 2.109579 0.178267 6 1 0 0.897632 -1.294553 -1.261528 7 6 0 1.425921 -0.025520 0.307427 8 1 0 1.881962 0.041090 1.302261 9 1 0 -1.232075 2.104821 -0.176165 10 6 0 -0.761239 1.217361 0.213910 11 1 0 -0.814381 1.256463 1.302980 12 6 0 -1.426020 -0.026984 -0.307636 13 1 0 -1.882598 0.039624 -1.303804 14 6 0 -1.338724 -1.191616 0.298756 15 1 0 -1.722535 -2.111329 -0.153252 16 1 0 -0.896212 -1.295619 1.261137 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6028351 3.5957017 2.3071922 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4746568578 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.675089498 A.U. after 13 cycles Convg = 0.4596D-08 -V/T = 2.0019 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.13D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003584342 0.001366716 0.001168722 2 6 0.017208010 -0.013514233 0.020756278 3 1 -0.008928034 -0.001952960 -0.017288211 4 1 0.002595234 0.001296664 0.000172610 5 1 0.000049567 -0.000467995 -0.000542012 6 1 -0.005043086 0.000076951 0.000827818 7 6 0.015339583 -0.004518304 -0.000773999 8 1 -0.014114743 0.001282389 -0.000236531 9 1 -0.001587679 0.000488133 -0.003774153 10 6 0.006981293 -0.000112167 0.004832971 11 1 -0.004615695 -0.001921262 0.000781402 12 6 -0.015745508 0.003488867 -0.003877231 13 1 0.014918497 -0.001023565 0.001635722 14 6 -0.015502333 0.018917211 0.006790720 15 1 0.007201697 -0.003760526 -0.011453663 16 1 0.004827541 0.000354082 0.000979560 ------------------------------------------------------------------- Cartesian Forces: Max 0.020756278 RMS 0.008269420 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009896( 1) 3 H 2 -0.019456( 2) 1 -0.000403( 16) 4 H 1 -0.002887( 3) 2 -0.000416( 17) 3 -0.002346( 30) 0 5 H 1 0.000636( 4) 2 0.000262( 18) 3 0.000443( 31) 0 6 H 2 0.005035( 5) 1 0.001366( 19) 4 0.001115( 32) 0 7 C 2 -0.010576( 6) 1 -0.017335( 20) 4 0.001778( 33) 0 8 H 7 -0.014170( 7) 2 0.000335( 21) 1 0.000628( 34) 0 9 H 1 0.003064( 8) 7 0.011339( 22) 2 0.000589( 35) 0 10 C 1 0.015637( 9) 7 0.065121( 23) 2 0.027918( 36) 0 11 H 10 -0.005042( 10) 1 -0.000568( 24) 7 -0.000633( 37) 0 12 C 10 0.006782( 11) 1 0.076362( 25) 7 -0.018664( 38) 0 13 H 12 -0.015038( 12) 10 -0.000139( 26) 1 -0.000704( 39) 0 14 C 12 -0.000164( 13) 10 0.022801( 27) 1 0.030304( 40) 0 15 H 14 -0.013901( 14) 12 -0.001266( 28) 10 -0.003314( 41) 0 16 H 14 0.004879( 15) 12 0.000931( 29) 10 0.001045( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.076361972 RMS 0.018700412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 45 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28592 B2 0.00099 0.33239 B3 0.00155 -0.00009 0.36256 B4 0.00691 0.00029 0.00405 0.37437 B5 -0.00183 0.00334 0.00067 -0.00016 0.42020 B6 -0.18163 0.00430 0.00425 -0.00721 0.00844 B7 0.00019 0.00131 -0.00028 0.00120 -0.00013 B8 0.00085 0.00011 0.00043 0.00058 0.00009 B9 0.02858 0.00048 0.00574 0.00497 -0.00302 B10 -0.00001 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00538 0.00006 0.00017 -0.00064 0.00066 B12 -0.00006 -0.00005 0.00042 0.00008 0.00004 B13 0.00330 -0.00019 0.00035 -0.00009 0.00156 B14 0.00010 0.00014 0.00004 0.00003 0.00019 B15 0.00068 0.00019 -0.00003 -0.00002 -0.00008 A1 0.00877 0.00043 0.00096 0.00108 -0.02006 A2 0.00951 -0.00097 -0.00366 -0.01604 0.00217 A3 0.07984 0.00222 -0.00690 0.00076 -0.00018 A4 0.00010 -0.02342 0.00137 -0.00060 0.00049 A5 0.42625 -0.03567 0.02900 -0.00796 0.03595 A6 -0.00607 -0.00177 -0.00399 0.00124 0.00523 A7 -0.00685 -0.00029 0.00297 0.00279 -0.00050 A8 0.07096 0.00154 -0.01155 -0.01214 -0.00738 A9 -0.00202 0.00014 0.00396 -0.00063 -0.00024 A10 0.02774 0.00185 -0.00321 0.00567 -0.01143 A11 0.00022 0.00014 0.00110 -0.00013 0.00005 A12 -0.00077 0.00052 -0.00002 0.00035 0.00078 A13 0.00016 -0.00006 0.00006 0.00002 -0.00011 A14 0.00027 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00356 0.00038 0.01380 0.00387 -0.00208 D2 0.00442 -0.00010 -0.01456 -0.00406 0.00040 D3 0.00964 0.00167 -0.00219 -0.00054 -0.00719 D4 -0.00490 -0.00215 -0.00759 0.01097 0.01022 D5 -0.00301 -0.00041 -0.00014 0.00058 0.00075 D6 -0.00014 -0.00006 -0.00060 -0.00003 -0.00015 D7 0.04474 0.00184 0.01327 -0.01416 -0.01442 D8 -0.00146 -0.00004 0.00063 0.00015 -0.00009 D9 -0.00089 0.00074 -0.00161 0.00062 -0.00437 D10 0.00045 0.00014 -0.00056 0.00024 -0.00047 D11 0.00071 0.00076 -0.00098 -0.00034 -0.00294 D12 -0.00043 -0.00015 0.00001 0.00037 -0.00056 D13 0.00063 0.00032 0.00011 0.00018 0.00025 B6 B7 B8 B9 B10 B6 0.86009 B7 0.01291 0.34362 B8 -0.00009 0.00037 0.23099 B9 -0.02958 0.00031 -0.11129 0.33771 B10 0.00055 0.00042 -0.00049 0.00923 0.35561 B11 0.00736 -0.00020 -0.00569 0.03996 0.00509 B12 -0.00015 -0.00006 0.00088 0.00036 -0.00028 B13 -0.00222 -0.00004 -0.00040 -0.00533 0.00140 B14 -0.00031 -0.00005 -0.00035 0.00129 -0.00009 B15 0.00104 0.00005 0.00006 -0.00309 0.00067 A1 0.02849 -0.00217 0.00008 -0.00042 0.00006 A2 0.02775 0.00461 0.00046 -0.00997 -0.00032 A3 -0.09267 -0.00103 0.00200 -0.03034 0.00003 A4 0.04079 0.00542 0.00012 0.00456 -0.00022 A5 -0.14356 0.05151 0.00012 0.01916 0.00160 A6 0.01329 0.00429 -0.00037 0.00023 -0.00100 A7 0.00140 -0.00114 0.66290 -0.21589 0.02573 A8 -0.06793 0.00252 -0.64513 0.33947 -0.03093 A9 0.00026 0.00094 0.00381 0.03045 -0.00309 A10 -0.03005 -0.00013 0.00703 0.16959 -0.00889 A11 0.00008 0.00000 0.00049 -0.00121 0.00395 A12 0.00126 0.00062 -0.00264 0.03985 -0.00476 A13 -0.00035 0.00024 -0.00003 0.00095 0.00071 A14 -0.00081 0.00029 0.00004 0.00354 0.00153 D1 0.00338 0.00036 0.00230 -0.02171 0.00045 D2 -0.00112 -0.00064 -0.00168 0.02260 -0.00044 D3 -0.01080 -0.00088 0.00099 0.00843 0.00014 D4 0.02221 0.00178 0.00005 -0.03241 -0.00461 D5 0.00156 0.00268 -0.00042 -0.00021 0.00067 D6 -0.00008 0.00044 -0.01772 0.01257 -0.02718 D7 -0.04623 -0.00077 0.01732 0.04315 0.02974 D8 0.00076 0.00003 0.00786 -0.02226 -0.00446 D9 0.01115 0.00011 -0.01304 -0.00531 -0.01464 D10 -0.00076 0.00008 -0.00014 0.00036 0.00064 D11 0.00011 0.00053 -0.00045 0.05153 -0.00067 D12 0.00107 0.00007 0.00054 0.00186 -0.00149 D13 -0.00093 0.00034 0.00023 0.00781 -0.00178 B11 B12 B13 B14 B15 B11 0.31721 B12 0.00485 0.34064 B13 0.01732 0.00780 0.73449 B14 -0.00048 0.00130 0.00654 0.35023 B15 -0.00003 -0.00013 0.00508 0.00333 0.41944 A1 0.00012 0.00022 -0.00023 -0.00003 -0.00002 A2 -0.00015 -0.00020 -0.00099 -0.00007 -0.00004 A3 -0.00261 -0.00043 -0.00161 -0.00021 -0.00030 A4 0.00043 0.00032 -0.00077 -0.00022 -0.00008 A5 -0.00893 -0.00129 0.00587 -0.00054 0.00040 A6 0.00019 -0.00002 -0.00071 -0.00016 0.00002 A7 0.05268 0.00324 0.00624 0.00324 -0.00122 A8 -0.03356 -0.00427 -0.00737 -0.00159 -0.01033 A9 -0.02683 -0.00235 0.00314 0.00034 -0.00144 A10 0.00916 -0.00056 -0.01194 0.00042 -0.00894 A11 0.03456 -0.00381 -0.04196 0.00172 -0.00506 A12 0.06248 -0.02541 0.00567 0.00820 -0.01495 A13 0.00536 -0.00221 0.03982 0.00050 -0.02073 A14 -0.00128 0.00547 0.04178 -0.02334 0.00065 D1 -0.00185 -0.00057 -0.00073 -0.00019 -0.00041 D2 0.00173 0.00062 0.00100 0.00011 0.00010 D3 0.00108 0.00038 -0.00090 0.00039 0.00030 D4 0.00473 -0.00074 0.00104 -0.00033 0.00037 D5 -0.00044 -0.00008 0.00048 -0.00012 0.00046 D6 0.04904 -0.00191 0.01000 0.00200 0.00039 D7 -0.05611 0.00241 -0.00906 -0.00117 -0.00424 D8 0.03457 0.00396 -0.00151 -0.00085 0.00178 D9 -0.00122 -0.00539 0.01736 0.00300 -0.00588 D10 0.00616 -0.00328 -0.00308 0.00063 -0.00142 D11 0.01969 0.00228 0.01147 0.00069 -0.01232 D12 0.00116 -0.00025 0.00013 0.00045 -0.00054 D13 0.00697 -0.00041 0.00077 0.00000 -0.00606 A1 A2 A3 A4 A5 A1 0.26795 A2 0.00077 0.27376 A3 0.00580 0.03345 0.27970 A4 0.11682 0.00123 -0.00090 0.27473 A5 -0.17245 0.19546 -0.07368 0.14655 2.48566 A6 -0.00278 -0.01997 0.00636 0.01786 -0.27127 A7 -0.00063 -0.00025 -0.00779 -0.00019 -0.01191 A8 0.00069 0.02747 0.07603 0.01306 0.02652 A9 0.00019 -0.00781 0.00629 -0.00046 -0.01153 A10 0.00018 0.00742 -0.02326 0.01537 -0.06607 A11 0.00012 -0.00092 0.00017 0.00030 -0.00295 A12 0.00102 -0.00096 -0.00250 0.00001 -0.00962 A13 0.00041 -0.00004 -0.00061 -0.00008 -0.00153 A14 -0.00020 -0.00002 -0.00010 -0.00053 0.00054 D1 0.00408 -0.07844 -0.00394 0.00629 -0.01750 D2 0.00132 0.07703 0.00149 0.00081 0.00429 D3 -0.00459 -0.00206 -0.00272 -0.00618 -0.00107 D4 0.00046 0.09231 -0.02658 -0.00079 0.11363 D5 -0.00519 -0.00076 0.00075 0.00100 0.00937 D6 -0.00010 -0.00214 0.00199 -0.00014 0.00355 D7 -0.00199 -0.02147 0.09358 0.01516 -0.07544 D8 -0.00004 0.00268 -0.00006 -0.00017 -0.00051 D9 -0.00268 0.00426 -0.00472 0.00164 0.00440 D10 -0.00041 0.00006 -0.00092 -0.00027 -0.00028 D11 -0.00060 0.00009 -0.00068 0.00323 -0.01595 D12 -0.00002 0.00024 -0.00183 0.00077 0.00108 D13 -0.00009 -0.00053 -0.00162 -0.00023 0.00337 A6 A7 A8 A9 A10 A6 0.29612 A7 0.00212 3.68704 A8 -0.00203 -3.72869 4.56130 A9 -0.00132 -0.07367 0.05367 0.27001 A10 -0.00017 -0.09827 0.49539 0.04800 0.77986 A11 0.00018 -0.00926 0.00770 -0.01304 -0.00947 A12 -0.00130 0.04680 0.03956 0.00774 0.05829 A13 -0.00001 0.00633 -0.00654 0.00029 -0.00010 A14 -0.00026 -0.00352 0.01617 0.00010 0.01018 D1 0.00027 -0.00826 0.06518 0.00387 -0.01490 D2 0.00035 0.00676 -0.05637 -0.00408 0.01501 D3 0.00089 -0.00313 0.04408 0.00075 0.03999 D4 -0.01027 0.00025 -0.00897 -0.03311 -0.01646 D5 -0.00650 0.00038 -0.00937 0.00070 -0.00319 D6 -0.00182 -0.01897 0.02271 0.09033 -0.10805 D7 -0.00071 0.01829 0.16574 -0.06198 0.25022 D8 0.00057 -0.13765 0.14542 -0.01215 -0.06889 D9 0.00041 0.15490 -0.24519 0.07389 -0.09026 D10 0.00002 -0.00395 0.00693 -0.00496 0.00700 D11 -0.00026 -0.00905 0.17881 -0.00089 0.17198 D12 0.00029 -0.00531 0.00437 0.00244 0.01756 D13 0.00008 -0.00398 0.03712 0.00306 0.03865 A11 A12 A13 A14 D1 A11 0.29489 A12 0.15212 0.40422 A13 0.00269 0.02458 0.27108 A14 -0.01801 -0.01300 0.11860 0.27563 D1 -0.00144 -0.00062 -0.00026 0.00044 0.15408 D2 0.00128 0.00038 0.00034 -0.00002 -0.12601 D3 -0.00001 -0.00105 -0.00015 -0.00020 -0.00970 D4 0.00021 0.00170 0.00030 0.00029 -0.07632 D5 0.00010 -0.00086 0.00038 0.00025 0.01716 D6 -0.00656 0.03528 0.00644 0.00043 -0.00040 D7 0.00565 -0.02329 -0.00778 0.00092 0.07845 D8 0.01612 -0.00030 0.00037 0.00138 0.00147 D9 -0.02318 0.02736 0.00158 -0.00051 0.00074 D10 0.01366 0.01432 0.00017 0.00032 -0.00020 D11 -0.00805 0.05288 -0.00202 0.01197 0.00183 D12 0.00355 0.00045 -0.00380 -0.00048 -0.00081 D13 0.00479 0.01470 0.00074 0.00370 -0.00111 D2 D3 D4 D5 D6 D2 0.12558 D3 0.00004 0.13821 D4 0.05686 -0.13171 0.40708 D5 -0.00015 0.04869 -0.06894 0.09483 D6 0.00030 -0.00024 0.00064 0.00078 0.49102 D7 -0.07771 0.04400 -0.27108 -0.00280 -0.49468 D8 -0.00140 -0.00043 -0.00112 0.00000 0.15757 D9 -0.00064 0.01376 -0.01678 -0.00109 0.18244 D10 0.00024 -0.00069 0.00143 -0.00064 -0.00137 D11 -0.00141 0.01646 -0.01694 -0.00199 0.00255 D12 0.00119 -0.00029 0.00146 -0.00017 -0.00622 D13 0.00100 -0.00041 0.00103 0.00057 -0.00217 D7 D8 D9 D10 D11 D7 0.87495 D8 -0.15532 0.24093 D9 -0.16192 -0.12520 0.28749 D10 0.00309 0.00202 -0.00160 0.10200 D11 0.07663 0.00505 0.01467 -0.09610 0.22355 D12 0.00501 -0.00197 -0.00160 -0.03204 0.03237 D13 0.01437 -0.00089 0.01088 -0.04240 0.07893 D12 D13 D12 0.08934 D13 -0.01456 0.09898 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 114.25938 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68254 0.00270 0.00497 0.00037 0.00534 4.68788 B2 2.08431 -0.01162 -0.05395 0.00135 -0.05260 2.03171 B3 2.05570 -0.00136 -0.00787 0.00016 -0.00770 2.04799 B4 2.04584 0.00025 0.00235 -0.00002 0.00233 2.04816 B5 2.01074 0.00384 0.01335 -0.00023 0.01311 2.02386 B6 2.48623 -0.00163 0.00253 -0.00011 0.00242 2.48865 B7 2.07191 -0.00827 -0.03816 0.00089 -0.03727 2.03464 B8 4.12099 0.00179 0.00590 -0.00066 0.00524 4.12624 B9 2.98602 0.00237 -0.00321 -0.00062 -0.00383 2.98219 B10 2.06182 -0.00273 -0.01387 0.00029 -0.01358 2.04824 B11 2.84235 0.00106 0.00096 0.00012 0.00109 2.84344 B12 2.07462 -0.00877 -0.04084 0.00096 -0.03988 2.03474 B13 2.48677 0.00028 0.00200 -0.00009 0.00191 2.48867 B14 2.06793 -0.00860 -0.03768 0.00088 -0.03681 2.03112 B15 2.01130 0.00362 0.01279 -0.00022 0.01257 2.02388 A1 2.65497 -0.00017 0.00150 -0.00005 0.00146 2.65642 A2 1.56043 -0.00073 0.00104 -0.00043 0.00061 1.56104 A3 2.36129 -0.00045 -0.00078 -0.00079 -0.00157 2.35973 A4 1.60036 0.00006 -0.00223 0.00007 -0.00216 1.59820 A5 0.53502 -0.00326 -0.00091 -0.00013 -0.00103 0.53399 A6 2.09381 -0.00002 -0.00140 0.00002 -0.00139 2.09243 A7 2.39609 0.00252 0.00237 0.00043 0.00281 2.39890 A8 1.90931 0.01018 0.00026 0.00040 0.00066 1.90997 A9 1.89373 -0.00028 0.00020 0.00011 0.00031 1.89404 A10 1.90895 0.01087 0.00061 0.00039 0.00100 1.90995 A11 2.03561 0.00002 0.00081 -0.00012 0.00070 2.03630 A12 2.14489 0.00313 0.00068 0.00030 0.00098 2.14586 A13 2.12965 -0.00014 0.00083 -0.00007 0.00075 2.13041 A14 2.13025 -0.00008 -0.00207 0.00002 -0.00205 2.12820 D1 2.77003 -0.00103 -0.00626 -0.00147 -0.00772 2.76231 D2 0.75315 0.00113 -0.00612 -0.00050 -0.00662 0.74653 D3 -0.49704 0.00113 -0.00500 -0.00028 -0.00528 -0.50232 D4 2.52563 0.00183 -0.00247 0.00128 -0.00118 2.52444 D5 2.99332 0.00005 0.00174 0.00159 0.00334 2.99666 D6 1.41120 0.00408 -0.00520 0.00241 -0.00279 1.40841 D7 1.42057 0.00530 -0.00218 0.00176 -0.00042 1.42015 D8 1.10664 -0.00207 0.00424 -0.00091 0.00334 1.10998 D9 -1.00359 -0.00824 0.00316 -0.00098 0.00218 -1.00141 D10 -1.57758 0.00141 -0.00347 0.00020 -0.00327 -1.58085 D11 1.42017 0.00732 -0.00177 0.00175 -0.00002 1.42015 D12 -3.00813 -0.00101 -0.00201 -0.00148 -0.00349 -3.01162 D13 0.14037 -0.00021 -0.00316 -0.00184 -0.00501 0.13537 Item Value Threshold Pt 42 Converged? Maximum Force 0.011619 0.000450 NO RMS Force 0.004475 0.000300 NO Maximum Displacement 0.052601 0.001800 NO RMS Displacement 0.013806 0.001200 NO Predicted change in energy=-1.346488D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.480719( 1) 3 3 H 2 1.075134( 2) 1 152.202( 16) 4 4 H 1 1.083751( 3) 2 89.441( 17) 3 158.269( 30) 0 5 5 H 1 1.083842( 4) 2 135.202( 18) 3 42.773( 31) 0 6 6 H 2 1.070979( 5) 1 91.570( 19) 4 -28.781( 32) 0 7 7 C 2 1.316939( 6) 1 30.595( 20) 4 144.640( 33) 0 8 8 H 7 1.076684( 7) 2 119.887( 21) 1 171.696( 34) 0 9 9 H 1 2.183510( 8) 7 137.447( 22) 2 80.696( 35) 0 10 10 C 1 1.578105( 9) 7 109.433( 23) 2 81.368( 36) 0 11 11 H 10 1.083882( 10) 1 108.521( 24) 7 63.597( 37) 0 12 12 C 10 1.504681( 11) 1 109.432( 25) 7 -57.377( 38) 0 13 13 H 12 1.076737( 12) 10 116.672( 26) 1 -90.576( 39) 0 14 14 C 12 1.316949( 13) 10 122.949( 27) 1 81.368( 40) 0 15 15 H 14 1.074824( 14) 12 122.063( 28) 10 -172.553( 41) 0 16 16 H 14 1.070989( 15) 12 121.937( 29) 10 7.756( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.480719 3 1 0 0.501398 0.000000 3.431777 4 1 0 -1.006682 -0.401242 0.010571 5 1 0 0.560579 -0.518611 -0.769095 6 1 0 -1.062484 0.131390 2.510064 7 6 0 0.651412 -0.157941 1.347120 8 1 0 1.721280 -0.278613 1.355444 9 1 0 -0.560707 1.635392 -1.333722 10 6 0 -0.074947 1.532146 -0.370577 11 1 0 0.935288 1.914350 -0.460832 12 6 0 -0.830676 2.269990 0.701116 13 1 0 -1.895165 2.360440 0.566787 14 6 0 -0.276879 2.655003 1.832234 15 1 0 -0.853648 3.075628 2.635763 16 1 0 0.776940 2.571858 2.004195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480719 0.000000 3 H 3.468212 1.075134 0.000000 4 H 1.083751 2.697412 3.760312 0.000000 5 H 1.083842 3.338337 4.233176 1.754412 0.000000 6 H 2.728838 1.070979 1.820040 2.556223 3.716143 7 C 1.504664 1.316939 2.096007 2.143556 2.148650 8 H 2.208542 2.075252 2.424231 3.043928 2.432795 9 H 2.183510 4.187942 5.149034 2.480705 2.493154 10 C 1.578105 3.237742 4.139751 2.179769 2.183647 11 H 2.179877 3.632109 4.359518 3.058666 2.480873 12 C 2.516832 3.001643 3.792596 2.764654 3.445781 13 H 3.079704 3.581405 4.418524 2.953924 4.013003 14 C 3.237713 2.747041 3.195825 3.632038 4.188087 15 H 4.139498 3.195659 3.453878 4.359320 5.148946 16 H 3.351848 2.728583 2.954381 3.999396 4.157998 6 7 8 9 10 6 H 0.000000 7 C 2.091313 0.000000 8 H 3.041478 1.076684 0.000000 9 H 4.157944 3.445605 4.012792 0.000000 10 C 3.351931 2.516838 3.079680 1.083638 0.000000 11 H 3.999533 2.764718 2.953935 1.754353 1.083882 12 C 2.810630 2.916977 3.665515 2.148526 1.504681 13 H 3.072190 3.665545 4.545905 2.432778 2.208601 14 C 2.728600 3.001619 3.581350 3.338179 2.480718 15 H 2.954310 3.792331 4.418190 4.232836 3.467966 16 H 3.097623 2.810571 3.072107 3.715906 2.728783 11 12 13 14 15 11 H 0.000000 12 C 2.143649 0.000000 13 H 3.044086 1.076737 0.000000 14 C 2.697418 1.316949 2.075325 0.000000 15 H 3.760021 2.095814 2.424234 1.074824 0.000000 16 H 2.556120 2.091308 3.041543 1.070989 1.819747 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2018 C2-C1-H4= 89.4411 C2-C1-H5=135.2024 H4-C1-H5=108.0713 C1-C2-H6= 91.5702 H3-C2-H6=116.0032 C1-C2-C7= 30.5954 H3-C2-C7=122.0571 H6-C2-C7=121.939 C2-C7-H8=119.8873 C2-C1-H9=127.6485 H4-C1-H9= 92.5633 H5-C1-H9= 93.3113 C2-C1-C10=103.5813 H4-C1-C10=108.5196 H5-C1-C10=108.8136 H9-C1-C10= 28.019 C1-C10-H11=108.5205 C1-C10-C12=109.4319 H11-C10-C12=110.7639 C10-C12-H13=116.6716 C10-C12-C14=122.949 H13-C12-C14=119.8892 C12-C14-H15=122.0632 C12-C14-H16=121.9368 H15-C14-H16=115.9993 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760067 1.217627 -0.211622 2 6 0 1.341079 -1.192577 -0.297092 3 1 0 1.720968 -2.095589 0.145814 4 1 0 0.816300 1.258655 -1.293135 5 1 0 1.232894 2.109186 0.183689 6 1 0 0.894048 -1.296228 -1.264779 7 6 0 1.425084 -0.027102 0.310313 8 1 0 1.873388 0.037762 1.287075 9 1 0 -1.233059 2.108906 -0.183586 10 6 0 -0.760224 1.217551 0.211616 11 1 0 -0.816486 1.258527 1.293261 12 6 0 -1.425097 -0.027263 -0.310351 13 1 0 -1.873415 0.037563 -1.287168 14 6 0 -1.340936 -1.192725 0.297076 15 1 0 -1.720597 -2.095587 -0.145579 16 1 0 -0.893871 -1.296263 1.264770 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6082558 3.6001048 2.3078416 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7708845549 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.676702473 A.U. after 10 cycles Convg = 0.8764D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.96D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001171490 0.001207959 0.001166782 2 6 0.003647892 -0.012818785 0.003206838 3 1 0.000004820 -0.001915525 -0.000583124 4 1 -0.000011765 0.000241245 0.000231999 5 1 -0.000253750 -0.000019797 0.000002991 6 1 0.000074887 -0.000771131 0.000432592 7 6 0.001591200 -0.002998277 0.000082686 8 1 -0.000522685 -0.000366720 -0.000214533 9 1 0.000189511 0.000036643 -0.000111166 10 6 0.001187093 -0.000502794 0.001796920 11 1 -0.000096009 -0.000143970 0.000325984 12 6 -0.001551395 0.002679933 -0.001412322 13 1 0.000582630 0.000239201 -0.000307815 14 6 -0.003520484 0.012722607 -0.003418452 15 1 -0.000052785 0.001529753 -0.001219455 16 1 -0.000097670 0.000879658 0.000020075 ------------------------------------------------------------------- Cartesian Forces: Max 0.012818785 RMS 0.002946646 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009558( 1) 3 H 2 -0.000514( 2) 1 -0.000561( 16) 4 H 1 -0.000076( 3) 2 -0.000477( 17) 3 -0.002085( 30) 0 5 H 1 -0.000124( 4) 2 0.000247( 18) 3 0.000270( 31) 0 6 H 2 -0.000157( 5) 1 0.000885( 19) 4 0.001530( 32) 0 7 C 2 -0.011450( 6) 1 -0.016827( 20) 4 0.001023( 33) 0 8 H 7 -0.000480( 7) 2 0.000491( 21) 1 0.000717( 34) 0 9 H 1 0.000047( 8) 7 -0.000080( 22) 2 0.000605( 35) 0 10 C 1 0.018056( 9) 7 0.077039( 23) 2 0.028550( 36) 0 11 H 10 -0.000167( 10) 1 -0.000343( 24) 7 -0.000550( 37) 0 12 C 10 0.006668( 11) 1 0.076868( 25) 7 -0.018699( 38) 0 13 H 12 -0.000518( 12) 10 -0.000369( 26) 1 -0.000794( 39) 0 14 C 12 -0.001086( 13) 10 0.021717( 27) 1 0.030788( 40) 0 15 H 14 -0.000285( 14) 12 -0.001129( 28) 10 -0.003192( 41) 0 16 H 14 -0.000161( 15) 12 0.000760( 29) 10 0.001349( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.077039166 RMS 0.019105966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 46 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28486 B2 0.00100 0.39267 B3 0.00150 -0.00009 0.37143 B4 0.00691 0.00028 0.00406 0.37156 B5 -0.00184 0.00327 0.00067 -0.00015 0.40327 B6 -0.18114 0.00371 0.00426 -0.00720 0.00882 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00082 0.00010 0.00043 0.00059 0.00010 B9 0.02862 0.00051 0.00575 0.00500 -0.00305 B10 0.00001 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00528 0.00007 0.00018 -0.00066 0.00067 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00328 -0.00018 0.00035 -0.00008 0.00158 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00070 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00883 0.00078 0.00094 0.00108 -0.02129 A2 0.00964 -0.00093 -0.00364 -0.01618 0.00222 A3 0.07964 0.00215 -0.00687 0.00072 -0.00016 A4 0.00007 -0.02267 0.00137 -0.00060 -0.00062 A5 0.42602 -0.03504 0.02891 -0.00787 0.03618 A6 -0.00663 -0.00181 -0.00398 0.00118 0.00528 A7 -0.00692 -0.00027 0.00305 0.00282 -0.00052 A8 0.07072 0.00163 -0.01160 -0.01220 -0.00743 A9 -0.00200 0.00014 0.00397 -0.00065 -0.00024 A10 0.02811 0.00196 -0.00313 0.00569 -0.01155 A11 0.00021 0.00014 0.00109 -0.00012 0.00004 A12 -0.00071 0.00057 -0.00004 0.00035 0.00081 A13 0.00016 -0.00005 0.00006 0.00003 -0.00011 A14 0.00030 -0.00023 -0.00023 0.00004 -0.00010 D1 -0.00348 0.00038 0.01377 0.00396 -0.00213 D2 0.00437 -0.00010 -0.01454 -0.00415 0.00040 D3 0.00981 0.00162 -0.00219 -0.00054 -0.00725 D4 -0.00508 -0.00211 -0.00758 0.01105 0.01031 D5 -0.00305 -0.00037 -0.00016 0.00057 0.00075 D6 -0.00011 -0.00006 -0.00063 -0.00003 -0.00016 D7 0.04507 0.00186 0.01332 -0.01422 -0.01465 D8 -0.00147 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00065 0.00069 -0.00158 0.00062 -0.00451 D10 0.00045 0.00014 -0.00057 0.00025 -0.00050 D11 0.00081 0.00080 -0.00099 -0.00034 -0.00301 D12 -0.00044 -0.00015 0.00001 0.00038 -0.00059 D13 0.00061 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85536 B7 0.01251 0.38676 B8 -0.00006 0.00037 0.22523 B9 -0.02959 0.00032 -0.10921 0.34023 B10 0.00054 0.00040 -0.00040 0.00912 0.37114 B11 0.00724 -0.00020 -0.00549 0.03977 0.00498 B12 -0.00012 -0.00005 0.00090 0.00035 -0.00028 B13 -0.00220 -0.00003 -0.00040 -0.00525 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00103 0.00006 0.00006 -0.00310 0.00067 A1 0.02896 -0.00217 0.00009 -0.00043 0.00006 A2 0.02756 0.00451 0.00046 -0.01015 -0.00032 A3 -0.09255 -0.00109 0.00197 -0.03032 0.00005 A4 0.04072 0.00535 0.00011 0.00463 -0.00022 A5 -0.14364 0.05038 0.00012 0.01910 0.00166 A6 0.01380 0.00450 -0.00040 0.00019 -0.00100 A7 0.00145 -0.00112 0.63582 -0.19838 0.02532 A8 -0.06773 0.00254 -0.61815 0.32208 -0.03050 A9 0.00027 0.00091 0.00360 0.03103 -0.00300 A10 -0.03036 -0.00014 0.00677 0.17007 -0.00884 A11 0.00010 0.00001 0.00054 -0.00117 0.00392 A12 0.00129 0.00061 -0.00257 0.03991 -0.00479 A13 -0.00035 0.00024 -0.00002 0.00093 0.00069 A14 -0.00082 0.00029 0.00003 0.00364 0.00152 D1 0.00331 0.00039 0.00228 -0.02174 0.00048 D2 -0.00110 -0.00066 -0.00165 0.02263 -0.00047 D3 -0.01063 -0.00083 0.00100 0.00858 0.00013 D4 0.02205 0.00165 0.00008 -0.03289 -0.00463 D5 0.00156 0.00262 -0.00042 -0.00016 0.00067 D6 -0.00009 0.00041 -0.01935 0.01289 -0.02670 D7 -0.04660 -0.00076 0.01893 0.04329 0.02930 D8 0.00078 0.00003 0.00748 -0.02212 -0.00429 D9 0.01080 0.00013 -0.01270 -0.00524 -0.01451 D10 -0.00076 0.00008 -0.00013 0.00031 0.00064 D11 -0.00010 0.00054 -0.00046 0.05180 -0.00064 D12 0.00105 0.00006 0.00054 0.00186 -0.00150 D13 -0.00094 0.00035 0.00022 0.00795 -0.00177 B11 B12 B13 B14 B15 B11 0.31669 B12 0.00465 0.38664 B13 0.01720 0.00743 0.73095 B14 -0.00046 0.00126 0.00611 0.39339 B15 -0.00002 -0.00014 0.00537 0.00327 0.40325 A1 0.00012 0.00022 -0.00021 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00100 -0.00007 -0.00004 A3 -0.00261 -0.00044 -0.00163 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00075 -0.00020 -0.00009 A5 -0.00880 -0.00124 0.00579 -0.00058 0.00038 A6 0.00020 -0.00002 -0.00072 -0.00016 0.00003 A7 0.05284 0.00316 0.00639 0.00319 -0.00118 A8 -0.03331 -0.00419 -0.00745 -0.00142 -0.01047 A9 -0.02705 -0.00227 0.00318 0.00033 -0.00146 A10 0.00894 -0.00043 -0.01194 0.00053 -0.00903 A11 0.03544 -0.00405 -0.04245 0.00174 -0.00511 A12 0.06190 -0.02508 0.00486 0.00816 -0.01504 A13 0.00536 -0.00223 0.04018 0.00085 -0.02161 A14 -0.00127 0.00540 0.04167 -0.02272 -0.00014 D1 -0.00187 -0.00056 -0.00075 -0.00019 -0.00043 D2 0.00175 0.00061 0.00101 0.00010 0.00011 D3 0.00105 0.00039 -0.00094 0.00038 0.00029 D4 0.00477 -0.00073 0.00109 -0.00032 0.00040 D5 -0.00045 -0.00008 0.00049 -0.00012 0.00048 D6 0.04807 -0.00200 0.00991 0.00192 0.00040 D7 -0.05507 0.00250 -0.00909 -0.00106 -0.00436 D8 0.03471 0.00387 -0.00158 -0.00083 0.00182 D9 -0.00156 -0.00533 0.01738 0.00290 -0.00605 D10 0.00622 -0.00322 -0.00299 0.00060 -0.00141 D11 0.01991 0.00219 0.01141 0.00076 -0.01257 D12 0.00119 -0.00023 0.00017 0.00043 -0.00055 D13 0.00705 -0.00039 0.00097 0.00005 -0.00618 A1 A2 A3 A4 A5 A1 0.26965 A2 0.00075 0.27400 A3 0.00582 0.03342 0.27981 A4 0.11808 0.00119 -0.00091 0.27653 A5 -0.17339 0.19666 -0.07502 0.14729 2.49830 A6 -0.00344 -0.02004 0.00653 0.01813 -0.27364 A7 -0.00064 -0.00023 -0.00774 -0.00018 -0.01218 A8 0.00070 0.02783 0.07601 0.01312 0.02680 A9 0.00018 -0.00785 0.00634 -0.00045 -0.01146 A10 0.00010 0.00739 -0.02327 0.01563 -0.06626 A11 0.00012 -0.00092 0.00014 0.00030 -0.00299 A12 0.00104 -0.00098 -0.00251 0.00002 -0.00933 A13 0.00043 -0.00004 -0.00062 -0.00007 -0.00154 A14 -0.00019 -0.00002 -0.00010 -0.00051 0.00059 D1 0.00405 -0.07869 -0.00372 0.00617 -0.01710 D2 0.00133 0.07725 0.00127 0.00080 0.00415 D3 -0.00461 -0.00215 -0.00276 -0.00588 -0.00134 D4 0.00049 0.09270 -0.02680 -0.00098 0.11386 D5 -0.00507 -0.00072 0.00076 0.00091 0.00924 D6 -0.00010 -0.00215 0.00200 -0.00014 0.00373 D7 -0.00209 -0.02163 0.09370 0.01534 -0.07669 D8 -0.00004 0.00271 -0.00007 -0.00017 -0.00047 D9 -0.00276 0.00430 -0.00475 0.00164 0.00362 D10 -0.00043 0.00007 -0.00092 -0.00029 -0.00033 D11 -0.00066 0.00010 -0.00070 0.00323 -0.01605 D12 -0.00003 0.00024 -0.00184 0.00076 0.00111 D13 -0.00010 -0.00053 -0.00163 -0.00024 0.00331 A6 A7 A8 A9 A10 A6 0.29785 A7 0.00216 3.57590 A8 -0.00219 -3.61746 4.45150 A9 -0.00132 -0.07349 0.05371 0.27100 A10 -0.00016 -0.09888 0.49790 0.04826 0.78103 A11 0.00018 -0.00911 0.00751 -0.01302 -0.00932 A12 -0.00131 0.04702 0.04014 0.00796 0.05833 A13 0.00000 0.00644 -0.00672 0.00031 -0.00015 A14 -0.00026 -0.00349 0.01646 0.00013 0.01034 D1 0.00016 -0.00820 0.06528 0.00392 -0.01494 D2 0.00042 0.00672 -0.05641 -0.00415 0.01509 D3 0.00090 -0.00313 0.04484 0.00073 0.04058 D4 -0.01008 0.00017 -0.00953 -0.03320 -0.01701 D5 -0.00634 0.00036 -0.00951 0.00072 -0.00323 D6 -0.00183 -0.02657 0.03183 0.09009 -0.10689 D7 -0.00068 0.02593 0.15789 -0.06167 0.25044 D8 0.00057 -0.13739 0.14554 -0.01215 -0.06894 D9 0.00047 0.15628 -0.24492 0.07393 -0.08904 D10 0.00003 -0.00386 0.00685 -0.00488 0.00720 D11 -0.00024 -0.00897 0.18019 -0.00095 0.17321 D12 0.00030 -0.00536 0.00445 0.00247 0.01778 D13 0.00009 -0.00399 0.03766 0.00309 0.03931 A11 A12 A13 A14 D1 A11 0.29679 A12 0.15317 0.40441 A13 0.00323 0.02535 0.27209 A14 -0.01824 -0.01331 0.11927 0.27673 D1 -0.00148 -0.00061 -0.00026 0.00043 0.15481 D2 0.00131 0.00036 0.00034 -0.00002 -0.12665 D3 -0.00002 -0.00106 -0.00015 -0.00021 -0.00997 D4 0.00026 0.00174 0.00031 0.00030 -0.07636 D5 0.00010 -0.00088 0.00040 0.00027 0.01725 D6 -0.00667 0.03480 0.00642 0.00043 -0.00039 D7 0.00569 -0.02260 -0.00783 0.00095 0.07862 D8 0.01619 -0.00064 0.00037 0.00134 0.00148 D9 -0.02343 0.02843 0.00154 -0.00044 0.00071 D10 0.01337 0.01420 0.00022 0.00032 -0.00020 D11 -0.00786 0.05400 -0.00220 0.01223 0.00186 D12 0.00348 0.00057 -0.00362 -0.00043 -0.00080 D13 0.00468 0.01501 0.00052 0.00387 -0.00112 D2 D3 D4 D5 D6 D2 0.12623 D3 0.00002 0.13886 D4 0.05710 -0.13209 0.40796 D5 -0.00016 0.04889 -0.06921 0.09557 D6 0.00029 -0.00024 0.00069 0.00076 0.49979 D7 -0.07791 0.04445 -0.27214 -0.00273 -0.50347 D8 -0.00140 -0.00043 -0.00111 0.00000 0.15704 D9 -0.00063 0.01372 -0.01663 -0.00104 0.18058 D10 0.00025 -0.00071 0.00149 -0.00064 -0.00132 D11 -0.00140 0.01648 -0.01696 -0.00198 0.00256 D12 0.00119 -0.00029 0.00146 -0.00018 -0.00618 D13 0.00100 -0.00048 0.00112 0.00060 -0.00219 D7 D8 D9 D10 D11 D7 0.88512 D8 -0.15479 0.24092 D9 -0.15992 -0.12505 0.28590 D10 0.00301 0.00193 -0.00156 0.10272 D11 0.07696 0.00508 0.01494 -0.09693 0.22533 D12 0.00501 -0.00203 -0.00156 -0.03219 0.03248 D13 0.01437 -0.00097 0.01092 -0.04256 0.07948 D12 D13 D12 0.08958 D13 -0.01479 0.09965 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 105.20968 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68788 0.00006 -0.00052 0.00153 0.00101 4.68889 B2 2.03171 -0.00085 0.00042 -0.00243 -0.00202 2.02969 B3 2.04799 -0.00013 0.00008 -0.00037 -0.00029 2.04770 B4 2.04816 0.00004 -0.00005 0.00019 0.00014 2.04830 B5 2.02386 0.00023 -0.00017 0.00075 0.00058 2.02444 B6 2.48865 0.00003 0.00002 0.00002 0.00004 2.48870 B7 2.03464 -0.00061 0.00033 -0.00176 -0.00143 2.03321 B8 4.12624 0.00012 0.00047 -0.00117 -0.00070 4.12554 B9 2.98219 -0.00006 0.00070 -0.00194 -0.00124 2.98095 B10 2.04824 -0.00022 0.00014 -0.00066 -0.00052 2.04772 B11 2.84344 0.00000 -0.00017 0.00050 0.00034 2.84377 B12 2.03474 -0.00065 0.00035 -0.00188 -0.00153 2.03321 B13 2.48867 0.00003 0.00002 -0.00001 0.00002 2.48869 B14 2.03112 -0.00061 0.00033 -0.00174 -0.00142 2.02971 B15 2.02388 0.00022 -0.00017 0.00073 0.00056 2.02444 A1 2.65642 0.00002 0.00000 0.00003 0.00003 2.65645 A2 1.56104 0.00001 0.00041 -0.00113 -0.00073 1.56031 A3 2.35973 -0.00001 0.00082 -0.00231 -0.00149 2.35824 A4 1.59820 -0.00002 0.00001 -0.00011 -0.00010 1.59810 A5 0.53399 -0.00001 0.00015 -0.00041 -0.00026 0.53373 A6 2.09243 -0.00001 0.00002 -0.00008 -0.00005 2.09237 A7 2.39890 0.00012 -0.00051 0.00144 0.00093 2.39984 A8 1.90997 -0.00004 -0.00040 0.00111 0.00070 1.91067 A9 1.89404 0.00001 -0.00012 0.00037 0.00025 1.89429 A10 1.90995 0.00003 -0.00041 0.00112 0.00072 1.91066 A11 2.03630 0.00002 0.00008 -0.00019 -0.00011 2.03619 A12 2.14586 0.00001 -0.00030 0.00080 0.00050 2.14636 A13 2.13041 0.00001 0.00005 -0.00012 -0.00007 2.13034 A14 2.12820 -0.00002 0.00005 -0.00017 -0.00012 2.12808 D1 2.76231 -0.00001 0.00161 -0.00438 -0.00277 2.75954 D2 0.74653 -0.00001 0.00062 -0.00163 -0.00101 0.74552 D3 -0.50232 -0.00003 0.00039 -0.00105 -0.00066 -0.50298 D4 2.52444 0.00001 -0.00125 0.00354 0.00229 2.52673 D5 2.99666 0.00001 -0.00165 0.00460 0.00295 2.99961 D6 1.40841 -0.00001 -0.00235 0.00667 0.00432 1.41274 D7 1.42015 0.00001 -0.00175 0.00495 0.00320 1.42334 D8 1.10998 0.00002 0.00085 -0.00246 -0.00161 1.10837 D9 -1.00141 0.00003 0.00096 -0.00284 -0.00188 -1.00329 D10 -1.58085 0.00000 -0.00014 0.00049 0.00034 -1.58050 D11 1.42015 0.00001 -0.00175 0.00497 0.00322 1.42336 D12 -3.01162 -0.00002 0.00155 -0.00430 -0.00275 -3.01437 D13 0.13537 -0.00002 0.00195 -0.00544 -0.00350 0.13187 Item Value Threshold Pt 42 Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.004323 0.001800 NO RMS Displacement 0.001604 0.001200 NO Predicted change in energy=-6.057303D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.481254( 1) 3 3 H 2 1.074066( 2) 1 152.204( 16) 4 4 H 1 1.083596( 3) 2 89.399( 17) 3 158.110( 30) 0 5 5 H 1 1.083916( 4) 2 135.117( 18) 3 42.715( 31) 0 6 6 H 2 1.071286( 5) 1 91.565( 19) 4 -28.819( 32) 0 7 7 C 2 1.316961( 6) 1 30.580( 20) 4 144.771( 33) 0 8 8 H 7 1.075929( 7) 2 119.884( 21) 1 171.865( 34) 0 9 9 H 1 2.183140( 8) 7 137.500( 22) 2 80.944( 35) 0 10 10 C 1 1.577450( 9) 7 109.474( 23) 2 81.552( 36) 0 11 11 H 10 1.083606( 10) 1 108.535( 24) 7 63.505( 37) 0 12 12 C 10 1.504860( 11) 1 109.473( 25) 7 -57.484( 38) 0 13 13 H 12 1.075928( 12) 10 116.665( 26) 1 -90.556( 39) 0 14 14 C 12 1.316958( 13) 10 122.978( 27) 1 81.553( 40) 0 15 15 H 14 1.074075( 14) 12 122.059( 28) 10 -172.711( 41) 0 16 16 H 14 1.071285( 15) 12 121.930( 29) 10 7.556( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.481254 3 1 0 0.500871 0.000000 3.431383 4 1 0 -1.005414 -0.403973 0.011359 5 1 0 0.561980 -0.518856 -0.768011 6 1 0 -1.063066 0.129182 2.510504 7 6 0 0.651924 -0.154577 1.347460 8 1 0 1.721341 -0.272478 1.355756 9 1 0 -0.563535 1.630513 -1.337894 10 6 0 -0.078794 1.530544 -0.373596 11 1 0 0.930110 1.915625 -0.463188 12 6 0 -0.838481 2.269292 0.694922 13 1 0 -1.902190 2.356218 0.558585 14 6 0 -0.287429 2.662031 1.824735 15 1 0 -0.866205 3.085185 2.624482 16 1 0 0.766571 2.582021 1.998905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.481254 0.000000 3 H 3.467746 1.074066 0.000000 4 H 1.083596 2.697116 3.758810 0.000000 5 H 1.083916 3.338076 4.231767 1.754235 0.000000 6 H 2.729364 1.071286 1.819506 2.556034 3.716099 7 C 1.504841 1.316961 2.095100 2.143393 2.148489 8 H 2.208016 2.074610 2.423225 3.043007 2.432119 9 H 2.183140 4.190707 5.151459 2.480901 2.492255 10 C 1.577450 3.240207 4.142034 2.179259 2.183162 11 H 2.179281 3.633794 4.361370 3.058101 2.480954 12 C 2.517072 3.007277 3.798916 2.764321 3.446046 13 H 3.079303 3.587024 4.424865 2.953357 4.012237 14 C 3.240167 2.756818 3.207670 3.633761 4.190688 15 H 4.142050 3.207677 3.469632 4.361423 5.151488 16 H 3.354114 2.736261 2.964696 4.000803 4.160903 6 7 8 9 10 6 H 0.000000 7 C 2.091502 0.000000 8 H 3.041003 1.075929 0.000000 9 H 4.160972 3.446013 4.012204 0.000000 10 C 3.354198 2.517065 3.079291 1.083899 0.000000 11 H 4.000872 2.764339 2.953370 1.754245 1.083606 12 C 2.815466 2.919290 3.667422 2.148482 1.504860 13 H 3.077955 3.667412 4.547033 2.432135 2.208047 14 C 2.736278 3.007234 3.586983 3.338036 2.481219 15 H 2.964742 3.798889 4.424812 4.231796 3.467765 16 H 3.102535 2.815403 3.077888 3.716016 2.729287 11 12 13 14 15 11 H 0.000000 12 C 2.143412 0.000000 13 H 3.043036 1.075928 0.000000 14 C 2.697057 1.316958 2.074635 0.000000 15 H 3.758767 2.095150 2.423342 1.074075 0.000000 16 H 2.555920 2.091497 3.041018 1.071285 1.819472 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2036 C2-C1-H4= 89.3994 C2-C1-H5=135.1172 H4-C1-H5=108.0613 C1-C2-H6= 91.5646 H3-C2-H6=116.0146 C1-C2-C7= 30.5804 H3-C2-C7=122.0549 H6-C2-C7=121.93 C2-C7-H8=119.8843 C2-C1-H9=127.7944 H4-C1-H9= 92.5995 H5-C1-H9= 93.2749 C2-C1-C10=103.6998 H4-C1-C10=108.5335 H5-C1-C10=108.8166 H9-C1-C10= 28.0313 C1-C10-H11=108.5346 C1-C10-C12=109.473 H11-C10-C12=110.7489 C10-C12-H13=116.6652 C10-C12-C14=122.9775 H13-C12-C14=119.887 C12-C14-H15=122.0593 C12-C14-H16=121.9298 H15-C14-H16=116.0104 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759787 1.217036 0.211496 2 6 0 -1.346153 -1.192431 0.296702 3 1 0 -1.728806 -2.093381 -0.145433 4 1 0 -0.816307 1.257335 1.292866 5 1 0 -1.232513 2.109013 -0.183195 6 1 0 -0.898752 -1.297211 1.264435 7 6 0 -1.426073 -0.026906 -0.311205 8 1 0 -1.873985 0.039039 -1.287243 9 1 0 1.232666 2.108907 0.183180 10 6 0 0.759889 1.216977 -0.211510 11 1 0 0.816435 1.257236 -1.292890 12 6 0 1.426086 -0.027015 0.311241 13 1 0 1.873990 0.038898 1.287284 14 6 0 1.346042 -1.192508 -0.296705 15 1 0 1.728623 -2.093556 0.145314 16 1 0 0.898618 -1.297204 -1.264436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6108176 3.5882728 2.3036930 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6872121810 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.677054141 A.U. after 13 cycles Convg = 0.2164D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.03D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001056286 0.001161843 0.001172641 2 6 0.003131420 -0.012489213 0.002418450 3 1 0.000373511 -0.001863087 0.000108847 4 1 -0.000120484 0.000198458 0.000234912 5 1 -0.000269858 -0.000006228 0.000023402 6 1 0.000266358 -0.000792531 0.000411644 7 6 0.000985944 -0.002929035 0.000136498 8 1 0.000034846 -0.000420566 -0.000212450 9 1 0.000264606 0.000023595 0.000028525 10 6 0.000929412 -0.000474999 0.001670473 11 1 0.000088594 -0.000070125 0.000308505 12 6 -0.000921375 0.002641884 -0.001301479 13 1 -0.000007409 0.000278255 -0.000382553 14 6 -0.003069047 0.012161837 -0.003801271 15 1 -0.000347990 0.001693486 -0.000793225 16 1 -0.000282243 0.000886426 -0.000022920 ------------------------------------------------------------------- Cartesian Forces: Max 0.012489213 RMS 0.002813698 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009365( 1) 3 H 2 0.000270( 2) 1 -0.000568( 16) 4 H 1 0.000040( 3) 2 -0.000480( 17) 3 -0.002035( 30) 0 5 H 1 -0.000154( 4) 2 0.000248( 18) 3 0.000271( 31) 0 6 H 2 -0.000349( 5) 1 0.000853( 19) 4 0.001527( 32) 0 7 C 2 -0.011286( 6) 1 -0.016528( 20) 4 0.000977( 33) 0 8 H 7 0.000079( 7) 2 0.000493( 21) 1 0.000701( 34) 0 9 H 1 -0.000068( 8) 7 -0.000534( 22) 2 0.000623( 35) 0 10 C 1 0.017812( 9) 7 0.075861( 23) 2 0.027865( 36) 0 11 H 10 0.000032( 10) 1 -0.000336( 24) 7 -0.000549( 37) 0 12 C 10 0.006532( 11) 1 0.075235( 25) 7 -0.018561( 38) 0 13 H 12 0.000078( 12) 10 -0.000379( 26) 1 -0.000777( 39) 0 14 C 12 -0.001113( 13) 10 0.021267( 27) 1 0.030108( 40) 0 15 H 14 0.000264( 14) 12 -0.001105( 28) 10 -0.003102( 41) 0 16 H 14 -0.000348( 15) 12 0.000740( 29) 10 0.001343( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.075861149 RMS 0.018752436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 47 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28461 B2 0.00100 0.39516 B3 0.00150 -0.00009 0.37177 B4 0.00692 0.00028 0.00406 0.37139 B5 -0.00183 0.00327 0.00067 -0.00015 0.40254 B6 -0.18110 0.00370 0.00426 -0.00721 0.00884 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00083 0.00010 0.00043 0.00059 0.00010 B9 0.02831 0.00051 0.00577 0.00503 -0.00302 B10 0.00002 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00517 0.00008 0.00020 -0.00066 0.00065 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00318 -0.00018 0.00035 -0.00008 0.00157 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00068 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00879 0.00080 0.00093 0.00108 -0.02134 A2 0.00960 -0.00093 -0.00365 -0.01615 0.00222 A3 0.07957 0.00214 -0.00683 0.00072 -0.00016 A4 0.00001 -0.02263 0.00137 -0.00060 -0.00061 A5 0.42578 -0.03502 0.02892 -0.00784 0.03621 A6 -0.00665 -0.00181 -0.00398 0.00117 0.00528 A7 -0.00692 -0.00027 0.00304 0.00284 -0.00052 A8 0.07027 0.00165 -0.01159 -0.01221 -0.00736 A9 -0.00197 0.00014 0.00398 -0.00065 -0.00024 A10 0.02757 0.00196 -0.00311 0.00572 -0.01144 A11 0.00020 0.00013 0.00110 -0.00012 0.00004 A12 -0.00065 0.00057 -0.00002 0.00035 0.00079 A13 0.00016 -0.00005 0.00006 0.00003 -0.00011 A14 0.00030 -0.00022 -0.00023 0.00004 -0.00010 D1 -0.00359 0.00037 0.01380 0.00396 -0.00210 D2 0.00450 -0.00009 -0.01457 -0.00415 0.00040 D3 0.00964 0.00160 -0.00218 -0.00054 -0.00710 D4 -0.00489 -0.00208 -0.00763 0.01109 0.01014 D5 -0.00307 -0.00036 -0.00016 0.00058 0.00074 D6 -0.00010 -0.00006 -0.00063 -0.00002 -0.00016 D7 0.04451 0.00186 0.01333 -0.01425 -0.01445 D8 -0.00148 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00076 0.00068 -0.00158 0.00062 -0.00442 D10 0.00044 0.00014 -0.00057 0.00025 -0.00049 D11 0.00081 0.00081 -0.00098 -0.00033 -0.00299 D12 -0.00044 -0.00015 0.00001 0.00039 -0.00058 D13 0.00059 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85546 B7 0.01249 0.38850 B8 -0.00006 0.00037 0.22504 B9 -0.02928 0.00033 -0.10913 0.34006 B10 0.00053 0.00040 -0.00040 0.00913 0.37174 B11 0.00708 -0.00019 -0.00547 0.03949 0.00497 B12 -0.00012 -0.00005 0.00090 0.00036 -0.00028 B13 -0.00205 -0.00003 -0.00041 -0.00522 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00104 0.00006 0.00006 -0.00307 0.00067 A1 0.02904 -0.00217 0.00010 -0.00043 0.00006 A2 0.02768 0.00451 0.00046 -0.01023 -0.00033 A3 -0.09248 -0.00109 0.00198 -0.03042 0.00005 A4 0.04078 0.00535 0.00011 0.00453 -0.00022 A5 -0.14359 0.05035 0.00012 0.01925 0.00167 A6 0.01382 0.00450 -0.00040 0.00021 -0.00100 A7 0.00146 -0.00112 0.63445 -0.19748 0.02541 A8 -0.06721 0.00255 -0.61673 0.31814 -0.03054 A9 0.00022 0.00091 0.00359 0.03105 -0.00297 A10 -0.02991 -0.00013 0.00680 0.16705 -0.00882 A11 0.00010 0.00001 0.00054 -0.00118 0.00392 A12 0.00115 0.00061 -0.00255 0.03928 -0.00482 A13 -0.00033 0.00024 -0.00002 0.00093 0.00069 A14 -0.00080 0.00029 0.00003 0.00357 0.00152 D1 0.00342 0.00040 0.00228 -0.02176 0.00048 D2 -0.00127 -0.00066 -0.00166 0.02263 -0.00047 D3 -0.01035 -0.00081 0.00100 0.00831 0.00013 D4 0.02177 0.00161 0.00006 -0.03260 -0.00463 D5 0.00155 0.00258 -0.00042 -0.00014 0.00067 D6 -0.00011 0.00041 -0.01836 0.01258 -0.02661 D7 -0.04614 -0.00075 0.01796 0.04229 0.02921 D8 0.00079 0.00003 0.00748 -0.02212 -0.00429 D9 0.01088 0.00013 -0.01271 -0.00501 -0.01450 D10 -0.00074 0.00008 -0.00014 0.00031 0.00064 D11 -0.00014 0.00054 -0.00047 0.05056 -0.00064 D12 0.00101 0.00006 0.00054 0.00184 -0.00149 D13 -0.00086 0.00034 0.00022 0.00772 -0.00177 B11 B12 B13 B14 B15 B11 0.31649 B12 0.00464 0.38850 B13 0.01710 0.00742 0.73099 B14 -0.00046 0.00126 0.00610 0.39513 B15 -0.00002 -0.00014 0.00541 0.00327 0.40254 A1 0.00012 0.00022 -0.00019 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00098 -0.00007 -0.00004 A3 -0.00262 -0.00044 -0.00164 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00073 -0.00020 -0.00009 A5 -0.00872 -0.00124 0.00576 -0.00058 0.00036 A6 0.00020 -0.00002 -0.00072 -0.00015 0.00003 A7 0.05269 0.00317 0.00634 0.00317 -0.00118 A8 -0.03356 -0.00419 -0.00759 -0.00141 -0.01036 A9 -0.02707 -0.00227 0.00316 0.00033 -0.00146 A10 0.00868 -0.00041 -0.01197 0.00056 -0.00895 A11 0.03548 -0.00407 -0.04246 0.00174 -0.00512 A12 0.06174 -0.02507 0.00472 0.00817 -0.01500 A13 0.00534 -0.00223 0.04020 0.00088 -0.02164 A14 -0.00129 0.00539 0.04167 -0.02269 -0.00014 D1 -0.00188 -0.00056 -0.00077 -0.00018 -0.00043 D2 0.00176 0.00061 0.00100 0.00010 0.00010 D3 0.00103 0.00039 -0.00086 0.00038 0.00029 D4 0.00477 -0.00072 0.00105 -0.00032 0.00040 D5 -0.00044 -0.00008 0.00048 -0.00012 0.00048 D6 0.04808 -0.00200 0.00986 0.00192 0.00040 D7 -0.05503 0.00249 -0.00914 -0.00104 -0.00432 D8 0.03471 0.00386 -0.00158 -0.00083 0.00182 D9 -0.00165 -0.00533 0.01732 0.00289 -0.00596 D10 0.00620 -0.00317 -0.00292 0.00058 -0.00138 D11 0.01956 0.00213 0.01118 0.00078 -0.01240 D12 0.00124 -0.00022 0.00020 0.00041 -0.00055 D13 0.00695 -0.00038 0.00100 0.00007 -0.00605 A1 A2 A3 A4 A5 A1 0.26983 A2 0.00074 0.27410 A3 0.00581 0.03309 0.28000 A4 0.11812 0.00120 -0.00091 0.27659 A5 -0.17356 0.19714 -0.07498 0.14745 2.49925 A6 -0.00345 -0.02005 0.00653 0.01814 -0.27386 A7 -0.00066 -0.00026 -0.00775 -0.00018 -0.01223 A8 0.00069 0.02802 0.07620 0.01283 0.02799 A9 0.00018 -0.00789 0.00634 -0.00045 -0.01145 A10 0.00004 0.00736 -0.02332 0.01528 -0.06488 A11 0.00012 -0.00092 0.00013 0.00030 -0.00298 A12 0.00103 -0.00098 -0.00252 0.00002 -0.00916 A13 0.00042 -0.00004 -0.00063 -0.00007 -0.00152 A14 -0.00018 -0.00002 -0.00010 -0.00050 0.00060 D1 0.00397 -0.07874 -0.00374 0.00605 -0.01671 D2 0.00134 0.07730 0.00126 0.00080 0.00404 D3 -0.00460 -0.00215 -0.00277 -0.00580 -0.00113 D4 0.00054 0.09281 -0.02661 -0.00093 0.11321 D5 -0.00497 -0.00074 0.00074 0.00088 0.00874 D6 -0.00011 -0.00215 0.00199 -0.00014 0.00371 D7 -0.00212 -0.02193 0.09400 0.01499 -0.07565 D8 -0.00004 0.00272 -0.00008 -0.00017 -0.00047 D9 -0.00273 0.00428 -0.00476 0.00153 0.00378 D10 -0.00043 0.00007 -0.00092 -0.00030 -0.00029 D11 -0.00067 0.00009 -0.00069 0.00312 -0.01565 D12 -0.00003 0.00024 -0.00185 0.00074 0.00109 D13 -0.00010 -0.00052 -0.00164 -0.00025 0.00329 A6 A7 A8 A9 A10 A6 0.29796 A7 0.00216 3.56918 A8 -0.00215 -3.61067 4.43462 A9 -0.00132 -0.07381 0.05394 0.27116 A10 -0.00012 -0.09860 0.48844 0.04838 0.77113 A11 0.00018 -0.00908 0.00748 -0.01303 -0.00933 A12 -0.00129 0.04682 0.03861 0.00797 0.05711 A13 -0.00001 0.00641 -0.00675 0.00031 -0.00021 A14 -0.00026 -0.00350 0.01627 0.00013 0.01019 D1 0.00013 -0.00820 0.06528 0.00391 -0.01496 D2 0.00043 0.00672 -0.05635 -0.00414 0.01512 D3 0.00089 -0.00313 0.04379 0.00072 0.03935 D4 -0.01000 0.00019 -0.00852 -0.03318 -0.01580 D5 -0.00613 0.00036 -0.00940 0.00073 -0.00314 D6 -0.00182 -0.02250 0.02716 0.08986 -0.10688 D7 -0.00068 0.02186 0.15787 -0.06143 0.24596 D8 0.00057 -0.13797 0.14587 -0.01219 -0.06903 D9 0.00046 0.15575 -0.24434 0.07398 -0.08875 D10 0.00003 -0.00382 0.00672 -0.00485 0.00709 D11 -0.00023 -0.00890 0.17576 -0.00091 0.16869 D12 0.00029 -0.00539 0.00450 0.00246 0.01791 D13 0.00009 -0.00400 0.03660 0.00307 0.03840 A11 A12 A13 A14 D1 A11 0.29692 A12 0.15329 0.40411 A13 0.00325 0.02530 0.27216 A14 -0.01824 -0.01337 0.11926 0.27677 D1 -0.00148 -0.00062 -0.00027 0.00042 0.15521 D2 0.00131 0.00037 0.00034 -0.00002 -0.12707 D3 -0.00002 -0.00106 -0.00015 -0.00022 -0.00997 D4 0.00026 0.00174 0.00031 0.00031 -0.07642 D5 0.00010 -0.00085 0.00040 0.00028 0.01726 D6 -0.00667 0.03475 0.00641 0.00042 -0.00040 D7 0.00569 -0.02288 -0.00784 0.00090 0.07864 D8 0.01619 -0.00065 0.00037 0.00134 0.00147 D9 -0.02342 0.02811 0.00155 -0.00051 0.00071 D10 0.01317 0.01394 0.00022 0.00031 -0.00019 D11 -0.00766 0.05273 -0.00224 0.01204 0.00185 D12 0.00341 0.00069 -0.00350 -0.00038 -0.00081 D13 0.00459 0.01467 0.00040 0.00375 -0.00112 D2 D3 D4 D5 D6 D2 0.12664 D3 0.00001 0.13841 D4 0.05720 -0.13162 0.40727 D5 -0.00015 0.04894 -0.06927 0.09565 D6 0.00029 -0.00025 0.00071 0.00077 0.49901 D7 -0.07793 0.04325 -0.27094 -0.00267 -0.50268 D8 -0.00140 -0.00043 -0.00113 0.00001 0.15660 D9 -0.00065 0.01327 -0.01616 -0.00103 0.18060 D10 0.00024 -0.00071 0.00149 -0.00063 -0.00131 D11 -0.00139 0.01596 -0.01644 -0.00193 0.00259 D12 0.00119 -0.00029 0.00148 -0.00017 -0.00620 D13 0.00100 -0.00047 0.00112 0.00060 -0.00221 D7 D8 D9 D10 D11 D7 0.88086 D8 -0.15435 0.24088 D9 -0.16098 -0.12504 0.28575 D10 0.00293 0.00190 -0.00152 0.10280 D11 0.07461 0.00504 0.01398 -0.09711 0.22208 D12 0.00502 -0.00203 -0.00163 -0.03222 0.03252 D13 0.01393 -0.00098 0.01054 -0.04261 0.07848 D12 D13 D12 0.08955 D13 -0.01481 0.09934 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 86.73551 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68889 0.00000 -0.00136 -0.00539 -0.00675 4.68214 B2 2.02969 0.00006 0.00019 0.05290 0.05309 2.08278 B3 2.04770 0.00001 0.00007 0.00787 0.00795 2.05565 B4 2.04830 0.00000 -0.00011 -0.00238 -0.00248 2.04582 B5 2.02444 0.00000 -0.00024 -0.01351 -0.01375 2.01068 B6 2.48870 -0.00002 0.00010 -0.00240 -0.00230 2.48640 B7 2.03321 0.00004 0.00023 0.03758 0.03781 2.07102 B8 4.12554 0.00000 0.00142 -0.00545 -0.00403 4.12151 B9 2.98095 -0.00002 0.00189 0.00404 0.00593 2.98688 B10 2.04772 0.00001 0.00013 0.01384 0.01397 2.06168 B11 2.84377 -0.00001 -0.00045 -0.00097 -0.00141 2.84236 B12 2.03321 0.00004 0.00023 0.04018 0.04041 2.07362 B13 2.48869 -0.00002 0.00010 -0.00188 -0.00177 2.48692 B14 2.02971 0.00003 0.00023 0.03711 0.03734 2.06704 B15 2.02444 0.00000 -0.00024 -0.01295 -0.01320 2.01124 A1 2.65645 0.00001 0.00003 -0.00149 -0.00146 2.65500 A2 1.56031 0.00000 0.00116 -0.00085 0.00031 1.56062 A3 2.35824 0.00000 0.00228 0.00127 0.00355 2.36179 A4 1.59810 0.00000 0.00000 0.00208 0.00208 1.60019 A5 0.53373 -0.00001 0.00040 0.00110 0.00150 0.53523 A6 2.09237 0.00000 0.00003 0.00149 0.00152 2.09390 A7 2.39984 0.00000 -0.00136 -0.00280 -0.00417 2.39567 A8 1.91067 0.00002 -0.00112 -0.00060 -0.00171 1.90896 A9 1.89429 -0.00001 -0.00034 -0.00022 -0.00056 1.89372 A10 1.91066 0.00001 -0.00112 -0.00096 -0.00208 1.90859 A11 2.03619 -0.00001 0.00025 -0.00066 -0.00041 2.03578 A12 2.14636 0.00002 -0.00082 -0.00111 -0.00193 2.14443 A13 2.13034 0.00001 0.00015 -0.00081 -0.00066 2.12968 A14 2.12808 -0.00001 0.00009 0.00206 0.00215 2.13023 D1 2.75954 -0.00001 0.00434 0.00803 0.01237 2.77191 D2 0.74552 -0.00001 0.00159 0.00726 0.00886 0.75438 D3 -0.50298 0.00000 0.00098 0.00595 0.00693 -0.49605 D4 2.52673 0.00000 -0.00355 0.00213 -0.00143 2.52530 D5 2.99961 0.00000 -0.00457 -0.00292 -0.00750 2.99211 D6 1.41274 -0.00002 -0.00668 0.00483 -0.00185 1.41089 D7 1.42334 -0.00002 -0.00493 0.00161 -0.00332 1.42002 D8 1.10837 0.00001 0.00246 -0.00455 -0.00209 1.10627 D9 -1.00329 0.00006 0.00277 -0.00352 -0.00074 -1.00403 D10 -1.58050 -0.00001 -0.00048 0.00404 0.00355 -1.57695 D11 1.42336 -0.00002 -0.00493 0.00121 -0.00373 1.41964 D12 -3.01437 -0.00001 0.00427 0.00312 0.00738 -3.00698 D13 0.13187 0.00000 0.00536 0.00465 0.01001 0.14189 Item Value Threshold Pt 42 Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.053090 0.001800 NO RMS Displacement 0.014315 0.001200 NO Predicted change in energy=-1.587060D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.477680( 1) 3 3 H 2 1.102160( 2) 1 152.120( 16) 4 4 H 1 1.087801( 3) 2 89.417( 17) 3 158.819( 30) 0 5 5 H 1 1.082603( 4) 2 135.321( 18) 3 43.223( 31) 0 6 6 H 2 1.064008( 5) 1 91.684( 19) 4 -28.422( 32) 0 7 7 C 2 1.315744( 6) 1 30.666( 20) 4 144.689( 33) 0 8 8 H 7 1.095936( 7) 2 119.972( 21) 1 171.435( 34) 0 9 9 H 1 2.181007( 8) 7 137.262( 22) 2 80.838( 35) 0 10 10 C 1 1.580588( 9) 7 109.375( 23) 2 81.361( 36) 0 11 11 H 10 1.090996( 10) 1 108.502( 24) 7 63.385( 37) 0 12 12 C 10 1.504113( 11) 1 109.354( 25) 7 -57.527( 38) 0 13 13 H 12 1.097313( 12) 10 116.642( 26) 1 -90.352( 39) 0 14 14 C 12 1.316020( 13) 10 122.867( 27) 1 81.339( 40) 0 15 15 H 14 1.093833( 14) 12 122.021( 28) 10 -172.287( 41) 0 16 16 H 14 1.064301( 15) 12 122.053( 29) 10 8.129( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.477680 3 1 0 0.515391 0.000000 3.451913 4 1 0 -1.014258 -0.393025 0.011068 5 1 0 0.554698 -0.521308 -0.769790 6 1 0 -1.055068 0.134042 2.508948 7 6 0 0.650774 -0.163819 1.345939 8 1 0 1.739159 -0.291999 1.353827 9 1 0 -0.540962 1.643022 -1.328394 10 6 0 -0.061401 1.535603 -0.369339 11 1 0 0.958967 1.911760 -0.456674 12 6 0 -0.812817 2.276429 0.702531 13 1 0 -1.897178 2.373816 0.565514 14 6 0 -0.256775 2.652856 1.834357 15 1 0 -0.841776 3.079536 2.654227 16 1 0 0.790160 2.566783 2.005400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.477680 0.000000 3 H 3.490176 1.102160 0.000000 4 H 1.087801 2.695805 3.785988 0.000000 5 H 1.082603 3.335494 4.253949 1.757220 0.000000 6 H 2.725061 1.064008 1.836706 2.553208 3.710924 7 C 1.503960 1.315744 2.116669 2.146334 2.147869 8 H 2.223238 2.091168 2.446392 3.065048 2.442392 9 H 2.181007 4.180713 5.163984 2.482671 2.489344 10 C 1.580588 3.235330 4.158452 2.184549 2.184222 11 H 2.187006 3.631098 4.373629 3.069924 2.486221 12 C 2.517211 2.998992 3.808590 2.764903 3.444585 13 H 3.090970 3.590358 4.448234 2.956750 4.022000 14 C 3.235497 2.741796 3.201620 3.629815 4.185139 15 H 4.151753 3.197390 3.458576 4.367462 5.161407 16 H 3.351769 2.726862 2.959100 3.999219 4.158537 6 7 8 9 10 6 H 0.000000 7 C 2.085955 0.000000 8 H 3.053444 1.095936 0.000000 9 H 4.155300 3.440489 4.017159 0.000000 10 C 3.352056 2.517420 3.090541 1.077638 0.000000 11 H 4.001441 2.766301 2.956884 1.755535 1.090996 12 C 2.812765 2.917341 3.678803 2.144707 1.504113 13 H 3.082641 3.679771 4.577221 2.441367 2.224102 14 C 2.727044 2.999309 3.589823 3.332194 2.478447 15 H 2.956778 3.802456 4.440666 4.244447 3.483485 16 H 3.094617 2.812562 3.081847 3.706670 2.725412 11 12 13 14 15 11 H 0.000000 12 C 2.148478 0.000000 13 H 3.068539 1.097313 0.000000 14 C 2.697419 1.316020 2.092545 0.000000 15 H 3.779429 2.110672 2.444307 1.093833 0.000000 16 H 2.553304 2.085979 3.054880 1.064301 1.829510 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.1201 C2-C1-H4= 89.417 C2-C1-H5=135.3208 H4-C1-H5=108.1189 C1-C2-H6= 91.684 H3-C2-H6=115.9581 C1-C2-C7= 30.6662 H3-C2-C7=121.9398 H6-C2-C7=122.1009 C2-C7-H8=119.9715 C2-C1-H9=127.5226 H4-C1-H9= 92.7004 H5-C1-H9= 93.2536 C2-C1-C10=103.5133 H4-C1-C10=108.4923 H5-C1-C10=108.7584 H9-C1-C10= 27.8897 C1-C10-H11=108.5024 C1-C10-C12=109.3539 H11-C10-C12=110.7605 C10-C12-H13=116.6416 C10-C12-C14=122.8667 H13-C12-C14=119.9692 C12-C14-H15=122.0215 C12-C14-H16=122.0533 H15-C14-H16=115.924 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759957 1.217876 -0.214603 2 6 0 1.338360 -1.189861 -0.299182 3 1 0 1.724667 -2.115631 0.157405 4 1 0 0.812333 1.257212 -1.300430 5 1 0 1.232004 2.109644 0.177764 6 1 0 0.896803 -1.294303 -1.261591 7 6 0 1.425847 -0.025532 0.307338 8 1 0 1.881408 0.040853 1.301889 9 1 0 -1.232126 2.104938 -0.175617 10 6 0 -0.761344 1.217423 0.214235 11 1 0 -0.814084 1.256370 1.303259 12 6 0 -1.425955 -0.026913 -0.307566 13 1 0 -1.882023 0.039507 -1.303401 14 6 0 -1.337473 -1.191655 0.298614 15 1 0 -1.719903 -2.111330 -0.153508 16 1 0 -0.895433 -1.295291 1.261213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6026285 3.5984851 2.3082805 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5028108887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.675067444 A.U. after 13 cycles Convg = 0.4522D-08 -V/T = 2.0019 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.89D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003502187 0.001476834 0.001139165 2 6 0.017042791 -0.013627439 0.020280770 3 1 -0.008700266 -0.001976496 -0.016829873 4 1 0.002592190 0.001292529 0.000178291 5 1 0.000044128 -0.000471162 -0.000548547 6 1 -0.005061746 0.000100222 0.000820868 7 6 0.014931712 -0.004441452 -0.000736706 8 1 -0.013815749 0.001260782 -0.000242022 9 1 -0.001602505 0.000494160 -0.003812358 10 6 0.006890151 -0.000241749 0.004887790 11 1 -0.004584227 -0.001904007 0.000785031 12 6 -0.015315280 0.003444152 -0.003770100 13 1 0.014591280 -0.001011624 0.001585910 14 6 -0.015387309 0.018880166 0.006516859 15 1 0.007029303 -0.003604707 -0.011235855 16 1 0.004847714 0.000329789 0.000980776 ------------------------------------------------------------------- Cartesian Forces: Max 0.020280770 RMS 0.008135681 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009931( 1) 3 H 2 -0.018945( 2) 1 -0.000374( 16) 4 H 1 -0.002882( 3) 2 -0.000427( 17) 3 -0.002375( 30) 0 5 H 1 0.000640( 4) 2 0.000273( 18) 3 0.000450( 31) 0 6 H 2 0.005056( 5) 1 0.001352( 19) 4 0.001082( 32) 0 7 C 2 -0.010710( 6) 1 -0.017614( 20) 4 0.001845( 33) 0 8 H 7 -0.013870( 7) 2 0.000351( 21) 1 0.000631( 34) 0 9 H 1 0.003092( 8) 7 0.011468( 22) 2 0.000598( 35) 0 10 C 1 0.015573( 9) 7 0.065342( 23) 2 0.028044( 36) 0 11 H 10 -0.005007( 10) 1 -0.000579( 24) 7 -0.000649( 37) 0 12 C 10 0.006779( 11) 1 0.076712( 25) 7 -0.018674( 38) 0 13 H 12 -0.014707( 12) 10 -0.000146( 26) 1 -0.000712( 39) 0 14 C 12 -0.000235( 13) 10 0.022973( 27) 1 0.030463( 40) 0 15 H 14 -0.013587( 14) 12 -0.001267( 28) 10 -0.003353( 41) 0 16 H 14 0.004900( 15) 12 0.000916( 29) 10 0.001020( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.076711870 RMS 0.018748683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 48 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28593 B2 0.00099 0.33402 B3 0.00154 -0.00009 0.36262 B4 0.00691 0.00029 0.00405 0.37439 B5 -0.00183 0.00334 0.00067 -0.00016 0.42028 B6 -0.18155 0.00428 0.00426 -0.00721 0.00844 B7 0.00018 0.00130 -0.00028 0.00119 -0.00013 B8 0.00084 0.00011 0.00043 0.00058 0.00009 B9 0.02865 0.00048 0.00573 0.00497 -0.00303 B10 -0.00001 0.00004 -0.00091 0.00082 -0.00004 B11 -0.00543 0.00006 0.00016 -0.00064 0.00066 B12 -0.00007 -0.00005 0.00042 0.00008 0.00005 B13 0.00333 -0.00019 0.00035 -0.00009 0.00157 B14 0.00010 0.00014 0.00004 0.00003 0.00019 B15 0.00068 0.00019 -0.00003 -0.00002 -0.00008 A1 0.00879 0.00043 0.00096 0.00108 -0.02009 A2 0.00950 -0.00096 -0.00366 -0.01605 0.00217 A3 0.07986 0.00222 -0.00692 0.00077 -0.00018 A4 0.00011 -0.02341 0.00137 -0.00060 0.00044 A5 0.42626 -0.03566 0.02898 -0.00796 0.03594 A6 -0.00606 -0.00177 -0.00399 0.00124 0.00523 A7 -0.00684 -0.00029 0.00297 0.00280 -0.00050 A8 0.07103 0.00154 -0.01155 -0.01214 -0.00738 A9 -0.00203 0.00014 0.00396 -0.00063 -0.00024 A10 0.02782 0.00184 -0.00321 0.00566 -0.01145 A11 0.00022 0.00014 0.00110 -0.00013 0.00005 A12 -0.00080 0.00053 -0.00003 0.00035 0.00079 A13 0.00016 -0.00006 0.00006 0.00002 -0.00011 A14 0.00027 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00352 0.00038 0.01378 0.00387 -0.00210 D2 0.00438 -0.00010 -0.01455 -0.00406 0.00040 D3 0.00967 0.00167 -0.00219 -0.00054 -0.00723 D4 -0.00494 -0.00216 -0.00756 0.01096 0.01027 D5 -0.00299 -0.00041 -0.00013 0.00058 0.00075 D6 -0.00014 -0.00006 -0.00059 -0.00003 -0.00015 D7 0.04487 0.00184 0.01325 -0.01416 -0.01446 D8 -0.00146 -0.00004 0.00063 0.00014 -0.00009 D9 -0.00088 0.00074 -0.00161 0.00062 -0.00438 D10 0.00045 0.00014 -0.00056 0.00024 -0.00047 D11 0.00069 0.00076 -0.00099 -0.00034 -0.00295 D12 -0.00043 -0.00015 0.00001 0.00037 -0.00056 D13 0.00063 0.00032 0.00011 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85964 B7 0.01290 0.34460 B8 -0.00009 0.00037 0.23098 B9 -0.02964 0.00031 -0.11127 0.33739 B10 0.00056 0.00042 -0.00049 0.00922 0.35577 B11 0.00742 -0.00020 -0.00569 0.04001 0.00508 B12 -0.00015 -0.00006 0.00088 0.00036 -0.00028 B13 -0.00227 -0.00004 -0.00040 -0.00535 0.00140 B14 -0.00031 -0.00005 -0.00035 0.00129 -0.00009 B15 0.00103 0.00005 0.00007 -0.00309 0.00067 A1 0.02847 -0.00217 0.00008 -0.00042 0.00006 A2 0.02774 0.00461 0.00045 -0.00993 -0.00032 A3 -0.09267 -0.00103 0.00200 -0.03031 0.00003 A4 0.04078 0.00541 0.00012 0.00458 -0.00022 A5 -0.14338 0.05145 0.00011 0.01914 0.00160 A6 0.01327 0.00429 -0.00037 0.00023 -0.00100 A7 0.00138 -0.00114 0.66333 -0.21610 0.02574 A8 -0.06800 0.00251 -0.64557 0.34033 -0.03094 A9 0.00027 0.00094 0.00381 0.03042 -0.00311 A10 -0.03011 -0.00013 0.00701 0.17023 -0.00889 A11 0.00008 0.00000 0.00049 -0.00121 0.00395 A12 0.00131 0.00062 -0.00265 0.04000 -0.00476 A13 -0.00036 0.00024 -0.00003 0.00096 0.00071 A14 -0.00081 0.00029 0.00004 0.00355 0.00153 D1 0.00336 0.00036 0.00230 -0.02170 0.00045 D2 -0.00108 -0.00064 -0.00168 0.02259 -0.00044 D3 -0.01090 -0.00088 0.00099 0.00850 0.00014 D4 0.02231 0.00179 0.00005 -0.03247 -0.00461 D5 0.00156 0.00269 -0.00042 -0.00022 0.00067 D6 -0.00007 0.00044 -0.01751 0.01248 -0.02719 D7 -0.04632 -0.00077 0.01712 0.04356 0.02974 D8 0.00075 0.00003 0.00786 -0.02225 -0.00446 D9 0.01115 0.00011 -0.01303 -0.00541 -0.01464 D10 -0.00076 0.00008 -0.00013 0.00036 0.00065 D11 0.00014 0.00053 -0.00044 0.05183 -0.00066 D12 0.00108 0.00007 0.00054 0.00186 -0.00149 D13 -0.00095 0.00035 0.00023 0.00787 -0.00177 B11 B12 B13 B14 B15 B11 0.31718 B12 0.00484 0.34173 B13 0.01736 0.00778 0.73418 B14 -0.00048 0.00130 0.00653 0.35122 B15 -0.00003 -0.00013 0.00507 0.00333 0.41952 A1 0.00011 0.00022 -0.00023 -0.00003 -0.00001 A2 -0.00015 -0.00020 -0.00100 -0.00007 -0.00004 A3 -0.00260 -0.00043 -0.00161 -0.00021 -0.00030 A4 0.00043 0.00032 -0.00078 -0.00022 -0.00008 A5 -0.00897 -0.00129 0.00587 -0.00054 0.00040 A6 0.00019 -0.00002 -0.00071 -0.00016 0.00002 A7 0.05264 0.00324 0.00624 0.00324 -0.00122 A8 -0.03350 -0.00427 -0.00733 -0.00159 -0.01034 A9 -0.02681 -0.00235 0.00314 0.00034 -0.00144 A10 0.00920 -0.00057 -0.01192 0.00041 -0.00895 A11 0.03455 -0.00381 -0.04195 0.00172 -0.00505 A12 0.06255 -0.02539 0.00576 0.00820 -0.01496 A13 0.00537 -0.00221 0.03981 0.00050 -0.02075 A14 -0.00128 0.00547 0.04179 -0.02334 0.00062 D1 -0.00184 -0.00057 -0.00072 -0.00019 -0.00041 D2 0.00172 0.00062 0.00100 0.00011 0.00010 D3 0.00109 0.00039 -0.00093 0.00039 0.00030 D4 0.00473 -0.00074 0.00105 -0.00033 0.00037 D5 -0.00045 -0.00008 0.00048 -0.00012 0.00046 D6 0.04907 -0.00191 0.01003 0.00200 0.00039 D7 -0.05617 0.00241 -0.00906 -0.00118 -0.00425 D8 0.03456 0.00396 -0.00151 -0.00085 0.00178 D9 -0.00121 -0.00539 0.01738 0.00300 -0.00589 D10 0.00615 -0.00330 -0.00311 0.00064 -0.00143 D11 0.01976 0.00230 0.01154 0.00069 -0.01236 D12 0.00113 -0.00025 0.00011 0.00046 -0.00054 D13 0.00699 -0.00042 0.00074 -0.00001 -0.00610 A1 A2 A3 A4 A5 A1 0.26797 A2 0.00078 0.27368 A3 0.00581 0.03355 0.27963 A4 0.11685 0.00123 -0.00090 0.27478 A5 -0.17243 0.19531 -0.07365 0.14652 2.48568 A6 -0.00281 -0.01997 0.00637 0.01787 -0.27115 A7 -0.00062 -0.00026 -0.00778 -0.00019 -0.01189 A8 0.00069 0.02740 0.07596 0.01312 0.02621 A9 0.00019 -0.00779 0.00629 -0.00046 -0.01153 A10 0.00020 0.00744 -0.02324 0.01545 -0.06641 A11 0.00012 -0.00092 0.00018 0.00030 -0.00295 A12 0.00102 -0.00096 -0.00250 0.00001 -0.00969 A13 0.00041 -0.00004 -0.00061 -0.00008 -0.00153 A14 -0.00020 -0.00002 -0.00010 -0.00053 0.00053 D1 0.00412 -0.07841 -0.00396 0.00635 -0.01763 D2 0.00132 0.07701 0.00151 0.00081 0.00429 D3 -0.00460 -0.00206 -0.00272 -0.00625 -0.00113 D4 0.00043 0.09224 -0.02661 -0.00079 0.11382 D5 -0.00524 -0.00075 0.00076 0.00102 0.00958 D6 -0.00010 -0.00214 0.00199 -0.00014 0.00355 D7 -0.00198 -0.02137 0.09350 0.01524 -0.07561 D8 -0.00004 0.00268 -0.00006 -0.00017 -0.00051 D9 -0.00268 0.00426 -0.00472 0.00167 0.00442 D10 -0.00041 0.00006 -0.00092 -0.00027 -0.00030 D11 -0.00060 0.00009 -0.00068 0.00326 -0.01607 D12 -0.00002 0.00024 -0.00183 0.00077 0.00109 D13 -0.00009 -0.00053 -0.00162 -0.00023 0.00337 A6 A7 A8 A9 A10 A6 0.29607 A7 0.00212 3.69003 A8 -0.00202 -3.73167 4.56628 A9 -0.00133 -0.07374 0.05372 0.26989 A10 -0.00018 -0.09813 0.49711 0.04796 0.78181 A11 0.00018 -0.00925 0.00769 -0.01303 -0.00948 A12 -0.00131 0.04682 0.03989 0.00774 0.05854 A13 -0.00001 0.00633 -0.00652 0.00029 -0.00008 A14 -0.00026 -0.00351 0.01619 0.00010 0.01018 D1 0.00028 -0.00827 0.06517 0.00387 -0.01489 D2 0.00035 0.00676 -0.05639 -0.00409 0.01500 D3 0.00089 -0.00313 0.04433 0.00075 0.04030 D4 -0.01029 0.00025 -0.00921 -0.03311 -0.01678 D5 -0.00659 0.00037 -0.00940 0.00070 -0.00322 D6 -0.00182 -0.01822 0.02182 0.09035 -0.10811 D7 -0.00071 0.01754 0.16766 -0.06200 0.25131 D8 0.00057 -0.13777 0.14553 -0.01211 -0.06887 D9 0.00041 0.15475 -0.24530 0.07386 -0.09043 D10 0.00002 -0.00396 0.00697 -0.00497 0.00703 D11 -0.00027 -0.00909 0.17984 -0.00091 0.17299 D12 0.00029 -0.00530 0.00436 0.00244 0.01751 D13 0.00009 -0.00398 0.03740 0.00307 0.03887 A11 A12 A13 A14 D1 A11 0.29483 A12 0.15207 0.40440 A13 0.00271 0.02463 0.27111 A14 -0.01802 -0.01299 0.11863 0.27566 D1 -0.00144 -0.00062 -0.00026 0.00044 0.15394 D2 0.00127 0.00038 0.00034 -0.00002 -0.12586 D3 -0.00001 -0.00105 -0.00015 -0.00020 -0.00971 D4 0.00020 0.00170 0.00029 0.00028 -0.07628 D5 0.00010 -0.00087 0.00038 0.00025 0.01716 D6 -0.00658 0.03535 0.00646 0.00043 -0.00040 D7 0.00568 -0.02329 -0.00779 0.00092 0.07844 D8 0.01613 -0.00031 0.00038 0.00138 0.00147 D9 -0.02320 0.02741 0.00158 -0.00050 0.00074 D10 0.01374 0.01441 0.00017 0.00032 -0.00020 D11 -0.00813 0.05311 -0.00200 0.01199 0.00183 D12 0.00357 0.00040 -0.00384 -0.00050 -0.00081 D13 0.00483 0.01478 0.00080 0.00371 -0.00111 D2 D3 D4 D5 D6 D2 0.12543 D3 0.00004 0.13835 D4 0.05682 -0.13184 0.40721 D5 -0.00016 0.04867 -0.06892 0.09481 D6 0.00030 -0.00024 0.00064 0.00078 0.49146 D7 -0.07770 0.04432 -0.27135 -0.00282 -0.49513 D8 -0.00139 -0.00043 -0.00111 0.00000 0.15763 D9 -0.00063 0.01386 -0.01688 -0.00109 0.18263 D10 0.00025 -0.00069 0.00144 -0.00064 -0.00138 D11 -0.00142 0.01661 -0.01708 -0.00200 0.00254 D12 0.00119 -0.00029 0.00146 -0.00017 -0.00623 D13 0.00100 -0.00042 0.00104 0.00057 -0.00217 D7 D8 D9 D10 D11 D7 0.87624 D8 -0.15538 0.24090 D9 -0.16193 -0.12518 0.28764 D10 0.00312 0.00203 -0.00162 0.10199 D11 0.07722 0.00507 0.01485 -0.09605 0.22439 D12 0.00501 -0.00197 -0.00158 -0.03203 0.03236 D13 0.01450 -0.00089 0.01096 -0.04238 0.07919 D12 D13 D12 0.08937 D13 -0.01456 0.09909 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 106.59774 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68214 0.00243 0.00542 0.00026 0.00568 4.68781 B2 2.08278 -0.01019 -0.05280 0.00223 -0.05057 2.03221 B3 2.05565 -0.00113 -0.00788 0.00030 -0.00758 2.04807 B4 2.04582 0.00018 0.00238 -0.00006 0.00232 2.04814 B5 2.01068 0.00356 0.01352 -0.00048 0.01304 2.02372 B6 2.48640 -0.00174 0.00238 -0.00015 0.00224 2.48863 B7 2.07102 -0.00724 -0.03755 0.00153 -0.03603 2.03499 B8 4.12151 0.00173 0.00543 -0.00074 0.00469 4.12620 B9 2.98688 0.00283 -0.00411 -0.00054 -0.00464 2.98224 B10 2.06168 -0.00237 -0.01385 0.00053 -0.01331 2.04837 B11 2.84236 0.00101 0.00096 0.00010 0.00106 2.84342 B12 2.07362 -0.00767 -0.04014 0.00164 -0.03851 2.03512 B13 2.48692 0.00015 0.00186 -0.00013 0.00174 2.48865 B14 2.06704 -0.00761 -0.03708 0.00151 -0.03557 2.03148 B15 2.01124 0.00335 0.01297 -0.00046 0.01251 2.02375 A1 2.65500 -0.00023 0.00148 -0.00008 0.00141 2.65641 A2 1.56062 -0.00081 0.00085 -0.00041 0.00044 1.56106 A3 2.36179 -0.00031 -0.00129 -0.00073 -0.00201 2.35978 A4 1.60019 0.00004 -0.00206 0.00010 -0.00196 1.59822 A5 0.53523 -0.00323 -0.00112 -0.00011 -0.00122 0.53400 A6 2.09390 0.00005 -0.00150 0.00004 -0.00146 2.09244 A7 2.39567 0.00212 0.00283 0.00036 0.00319 2.39886 A8 1.90896 0.00960 0.00062 0.00037 0.00099 1.90995 A9 1.89372 -0.00034 0.00021 0.00010 0.00031 1.89403 A10 1.90859 0.01016 0.00098 0.00036 0.00134 1.90992 A11 2.03578 -0.00001 0.00065 -0.00013 0.00052 2.03630 A12 2.14443 0.00287 0.00115 0.00027 0.00142 2.14585 A13 2.12968 -0.00013 0.00081 -0.00009 0.00072 2.13040 A14 2.13023 -0.00007 -0.00207 0.00006 -0.00201 2.12822 D1 2.77191 -0.00075 -0.00820 -0.00131 -0.00951 2.76240 D2 0.75438 0.00138 -0.00741 -0.00041 -0.00782 0.74656 D3 -0.49605 0.00155 -0.00604 -0.00020 -0.00624 -0.50229 D4 2.52530 0.00167 -0.00216 0.00123 -0.00093 2.52437 D5 2.99211 -0.00028 0.00298 0.00147 0.00445 2.99656 D6 1.41089 0.00441 -0.00492 0.00230 -0.00262 1.40827 D7 1.42002 0.00482 -0.00165 0.00166 0.00001 1.42004 D8 1.10627 -0.00242 0.00465 -0.00089 0.00376 1.11003 D9 -1.00403 -0.00925 0.00363 -0.00093 0.00270 -1.00134 D10 -1.57695 0.00169 -0.00413 0.00021 -0.00392 -1.58086 D11 1.41964 0.00708 -0.00125 0.00164 0.00040 1.42004 D12 -3.00698 -0.00062 -0.00318 -0.00136 -0.00454 -3.01153 D13 0.14189 0.00019 -0.00472 -0.00168 -0.00640 0.13549 Item Value Threshold Pt 42 Converged? Maximum Force 0.010190 0.000450 NO RMS Force 0.004196 0.000300 NO Maximum Displacement 0.050575 0.001800 NO RMS Displacement 0.013456 0.001200 NO Predicted change in energy=-1.265997D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.480685( 1) 3 3 H 2 1.075397( 2) 1 152.201( 16) 4 4 H 1 1.083791( 3) 2 89.442( 17) 3 158.274( 30) 0 5 5 H 1 1.083829( 4) 2 135.205( 18) 3 42.775( 31) 0 6 6 H 2 1.070908( 5) 1 91.572( 19) 4 -28.779( 32) 0 7 7 C 2 1.316927( 6) 1 30.596( 20) 4 144.636( 33) 0 8 8 H 7 1.076872( 7) 2 119.888( 21) 1 171.690( 34) 0 9 9 H 1 2.183489( 8) 7 137.444( 22) 2 80.688( 35) 0 10 10 C 1 1.578132( 9) 7 109.432( 23) 2 81.362( 36) 0 11 11 H 10 1.083952( 10) 1 108.520( 24) 7 63.600( 37) 0 12 12 C 10 1.504671( 11) 1 109.431( 25) 7 -57.372( 38) 0 13 13 H 12 1.076937( 12) 10 116.671( 26) 1 -90.577( 39) 0 14 14 C 12 1.316939( 13) 10 122.948( 27) 1 81.362( 40) 0 15 15 H 14 1.075010( 14) 12 122.063( 28) 10 -172.548( 41) 0 16 16 H 14 1.070921( 15) 12 121.938( 29) 10 7.763( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.480685 3 1 0 0.501535 0.000000 3.431968 4 1 0 -1.006755 -0.401169 0.010551 5 1 0 0.560527 -0.518593 -0.769126 6 1 0 -1.062405 0.131443 2.510054 7 6 0 0.651393 -0.158047 1.347105 8 1 0 1.721439 -0.278823 1.355425 9 1 0 -0.560607 1.635546 -1.333543 10 6 0 -0.074833 1.532202 -0.370483 11 1 0 0.935501 1.914337 -0.460768 12 6 0 -0.830418 2.270013 0.701319 13 1 0 -1.895105 2.360586 0.567038 14 6 0 -0.276528 2.654773 1.832466 15 1 0 -0.853322 3.075376 2.636239 16 1 0 0.777227 2.571547 2.004352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480685 0.000000 3 H 3.468421 1.075397 0.000000 4 H 1.083791 2.697416 3.760582 0.000000 5 H 1.083829 3.338323 4.233393 1.754439 0.000000 6 H 2.728801 1.070908 1.820195 2.556226 3.716111 7 C 1.504654 1.316927 2.096209 2.143581 2.148647 8 H 2.208680 2.075404 2.424446 3.044124 2.432884 9 H 2.183489 4.187794 5.149102 2.480693 2.493155 10 C 1.578132 3.237653 4.139864 2.179813 2.183657 11 H 2.179944 3.632078 4.359634 3.058768 2.480895 12 C 2.516824 3.001449 3.792559 2.764682 3.445761 13 H 3.079825 3.581318 4.418606 2.954003 4.013121 14 C 3.237626 2.746721 3.195561 3.631995 4.187983 15 H 4.139547 3.195355 3.453514 4.359374 5.148990 16 H 3.351771 2.728338 2.954141 3.999359 4.157898 6 7 8 9 10 6 H 0.000000 7 C 2.091258 0.000000 8 H 3.041590 1.076872 0.000000 9 H 4.157808 3.445546 4.012865 0.000000 10 C 3.351853 2.516833 3.079798 1.083578 0.000000 11 H 3.999515 2.764759 2.954015 1.754365 1.083952 12 C 2.810484 2.916895 3.665568 2.148491 1.504671 13 H 3.072097 3.665607 4.546144 2.432854 2.208746 14 C 2.728355 3.001428 3.581260 3.338134 2.480692 15 H 2.954044 3.792237 4.418204 4.232961 3.468113 16 H 3.097432 2.810426 3.072011 3.715837 2.728752 11 12 13 14 15 11 H 0.000000 12 C 2.143694 0.000000 13 H 3.044315 1.076937 0.000000 14 C 2.697440 1.316939 2.075487 0.000000 15 H 3.760232 2.095959 2.424424 1.075010 0.000000 16 H 2.556129 2.091253 3.041667 1.070921 1.819838 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2009 C2-C1-H4= 89.4422 C2-C1-H5=135.2055 H4-C1-H5=108.0718 C1-C2-H6= 91.5715 H3-C2-H6=116.0025 C1-C2-C7= 30.5961 H3-C2-C7=122.0562 H6-C2-C7=121.9407 C2-C7-H8=119.8879 C2-C1-H9=127.643 H4-C1-H9= 92.5626 H5-C1-H9= 93.3128 C2-C1-C10=103.5775 H4-C1-C10=108.5189 H5-C1-C10=108.8133 H9-C1-C10= 28.0177 C1-C10-H11=108.5199 C1-C10-C12=109.4306 H11-C10-C12=110.764 C10-C12-H13=116.6712 C10-C12-C14=122.9483 H13-C12-C14=119.8896 C12-C14-H15=122.0628 C12-C14-H16=121.938 H15-C14-H16=115.9984 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760072 1.217651 -0.211634 2 6 0 1.340910 -1.192559 -0.297130 3 1 0 1.720800 -2.095824 0.145899 4 1 0 0.816286 1.258705 -1.293187 5 1 0 1.232897 2.109190 0.183690 6 1 0 0.893918 -1.296184 -1.264758 7 6 0 1.425053 -0.027101 0.310261 8 1 0 1.873446 0.037739 1.287191 9 1 0 -1.233059 2.108866 -0.183571 10 6 0 -0.760241 1.217572 0.211624 11 1 0 -0.816486 1.258572 1.293339 12 6 0 -1.425067 -0.027272 -0.310300 13 1 0 -1.873478 0.037530 -1.287296 14 6 0 -1.340761 -1.192722 0.297109 15 1 0 -1.720387 -2.095778 -0.145635 16 1 0 -0.893732 -1.296229 1.264747 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6081245 3.6004478 2.3079644 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7711245917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.676689989 A.U. after 10 cycles Convg = 0.8187D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.92D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001198108 0.001207339 0.001168327 2 6 0.003783304 -0.012834430 0.003388755 3 1 -0.000086157 -0.001916789 -0.000754697 4 1 0.000013888 0.000251727 0.000231331 5 1 -0.000250476 -0.000024036 -0.000002155 6 1 0.000024089 -0.000763882 0.000436625 7 6 0.001734672 -0.003015837 0.000072938 8 1 -0.000659956 -0.000350907 -0.000214660 9 1 0.000171916 0.000040871 -0.000146925 10 6 0.001247338 -0.000496265 0.001826741 11 1 -0.000140806 -0.000161791 0.000330396 12 6 -0.001699725 0.002689861 -0.001438980 13 1 0.000727557 0.000227194 -0.000288370 14 6 -0.003639422 0.012794133 -0.003315759 15 1 0.000020766 0.001477184 -0.001323165 16 1 -0.000048881 0.000875627 0.000029598 ------------------------------------------------------------------- Cartesian Forces: Max 0.012834430 RMS 0.002970471 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009566( 1) 3 H 2 -0.000708( 2) 1 -0.000560( 16) 4 H 1 -0.000104( 3) 2 -0.000476( 17) 3 -0.002087( 30) 0 5 H 1 -0.000117( 4) 2 0.000247( 18) 3 0.000271( 31) 0 6 H 2 -0.000106( 5) 1 0.000890( 19) 4 0.001528( 32) 0 7 C 2 -0.011445( 6) 1 -0.016834( 20) 4 0.001028( 33) 0 8 H 7 -0.000618( 7) 2 0.000489( 21) 1 0.000717( 34) 0 9 H 1 0.000076( 8) 7 0.000032( 22) 2 0.000605( 35) 0 10 C 1 0.018048( 9) 7 0.076977( 23) 2 0.028567( 36) 0 11 H 10 -0.000216( 10) 1 -0.000344( 24) 7 -0.000550( 37) 0 12 C 10 0.006674( 11) 1 0.076918( 25) 7 -0.018703( 38) 0 13 H 12 -0.000664( 12) 10 -0.000367( 26) 1 -0.000793( 39) 0 14 C 12 -0.001076( 13) 10 0.021737( 27) 1 0.030805( 40) 0 15 H 14 -0.000423( 14) 12 -0.001131( 28) 10 -0.003195( 41) 0 16 H 14 -0.000111( 15) 12 0.000762( 29) 10 0.001348( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.076977184 RMS 0.019107225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 49 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28488 B2 0.00100 0.39206 B3 0.00150 -0.00009 0.37134 B4 0.00691 0.00028 0.00406 0.37159 B5 -0.00184 0.00328 0.00067 -0.00015 0.40344 B6 -0.18114 0.00372 0.00426 -0.00720 0.00881 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00082 0.00010 0.00043 0.00059 0.00010 B9 0.02863 0.00051 0.00575 0.00500 -0.00306 B10 0.00001 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00528 0.00007 0.00018 -0.00066 0.00067 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00328 -0.00018 0.00035 -0.00008 0.00158 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00070 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00883 0.00077 0.00094 0.00108 -0.02128 A2 0.00964 -0.00093 -0.00364 -0.01618 0.00222 A3 0.07965 0.00215 -0.00688 0.00072 -0.00016 A4 0.00007 -0.02268 0.00137 -0.00060 -0.00062 A5 0.42603 -0.03505 0.02891 -0.00787 0.03618 A6 -0.00662 -0.00181 -0.00398 0.00118 0.00528 A7 -0.00691 -0.00027 0.00305 0.00281 -0.00052 A8 0.07074 0.00163 -0.01160 -0.01220 -0.00743 A9 -0.00200 0.00014 0.00397 -0.00065 -0.00024 A10 0.02813 0.00196 -0.00313 0.00569 -0.01156 A11 0.00021 0.00014 0.00109 -0.00012 0.00004 A12 -0.00071 0.00057 -0.00004 0.00035 0.00081 A13 0.00016 -0.00006 0.00006 0.00003 -0.00011 A14 0.00030 -0.00023 -0.00023 0.00004 -0.00010 D1 -0.00347 0.00038 0.01377 0.00396 -0.00213 D2 0.00436 -0.00010 -0.01454 -0.00415 0.00040 D3 0.00981 0.00162 -0.00219 -0.00054 -0.00725 D4 -0.00509 -0.00211 -0.00758 0.01104 0.01032 D5 -0.00305 -0.00037 -0.00016 0.00057 0.00075 D6 -0.00011 -0.00006 -0.00063 -0.00003 -0.00016 D7 0.04508 0.00186 0.01332 -0.01422 -0.01465 D8 -0.00147 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00065 0.00069 -0.00158 0.00062 -0.00452 D10 0.00045 0.00014 -0.00057 0.00025 -0.00050 D11 0.00081 0.00080 -0.00099 -0.00034 -0.00302 D12 -0.00044 -0.00015 0.00001 0.00038 -0.00059 D13 0.00061 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85541 B7 0.01252 0.38632 B8 -0.00006 0.00037 0.22529 B9 -0.02960 0.00032 -0.10924 0.34022 B10 0.00054 0.00040 -0.00040 0.00912 0.37098 B11 0.00725 -0.00020 -0.00549 0.03978 0.00499 B12 -0.00012 -0.00005 0.00090 0.00035 -0.00028 B13 -0.00220 -0.00003 -0.00040 -0.00525 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00103 0.00006 0.00006 -0.00310 0.00067 A1 0.02895 -0.00217 0.00009 -0.00043 0.00006 A2 0.02755 0.00451 0.00046 -0.01014 -0.00032 A3 -0.09255 -0.00109 0.00197 -0.03031 0.00005 A4 0.04072 0.00535 0.00011 0.00463 -0.00022 A5 -0.14365 0.05039 0.00012 0.01909 0.00166 A6 0.01380 0.00450 -0.00040 0.00019 -0.00100 A7 0.00145 -0.00112 0.63609 -0.19855 0.02532 A8 -0.06775 0.00254 -0.61842 0.32236 -0.03050 A9 0.00027 0.00091 0.00360 0.03103 -0.00300 A10 -0.03038 -0.00014 0.00678 0.17017 -0.00884 A11 0.00010 0.00001 0.00054 -0.00117 0.00392 A12 0.00129 0.00061 -0.00258 0.03993 -0.00479 A13 -0.00035 0.00024 -0.00002 0.00093 0.00070 A14 -0.00082 0.00029 0.00003 0.00364 0.00152 D1 0.00331 0.00039 0.00228 -0.02174 0.00048 D2 -0.00110 -0.00066 -0.00165 0.02263 -0.00047 D3 -0.01064 -0.00083 0.00100 0.00859 0.00013 D4 0.02205 0.00165 0.00008 -0.03290 -0.00463 D5 0.00156 0.00262 -0.00042 -0.00016 0.00067 D6 -0.00009 0.00041 -0.01939 0.01291 -0.02671 D7 -0.04661 -0.00076 0.01897 0.04332 0.02930 D8 0.00078 0.00003 0.00749 -0.02212 -0.00429 D9 0.01080 0.00013 -0.01271 -0.00525 -0.01452 D10 -0.00077 0.00008 -0.00013 0.00031 0.00064 D11 -0.00010 0.00054 -0.00046 0.05184 -0.00064 D12 0.00105 0.00006 0.00054 0.00186 -0.00150 D13 -0.00094 0.00035 0.00022 0.00796 -0.00177 B11 B12 B13 B14 B15 B11 0.31670 B12 0.00465 0.38617 B13 0.01721 0.00744 0.73098 B14 -0.00046 0.00126 0.00611 0.39296 B15 -0.00002 -0.00014 0.00537 0.00328 0.40341 A1 0.00012 0.00022 -0.00021 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00100 -0.00007 -0.00004 A3 -0.00261 -0.00044 -0.00163 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00076 -0.00020 -0.00009 A5 -0.00880 -0.00124 0.00579 -0.00058 0.00038 A6 0.00020 -0.00002 -0.00072 -0.00016 0.00003 A7 0.05285 0.00316 0.00639 0.00319 -0.00118 A8 -0.03330 -0.00419 -0.00744 -0.00142 -0.01048 A9 -0.02705 -0.00227 0.00318 0.00033 -0.00146 A10 0.00895 -0.00043 -0.01194 0.00053 -0.00903 A11 0.03543 -0.00405 -0.04244 0.00174 -0.00511 A12 0.06191 -0.02508 0.00487 0.00816 -0.01504 A13 0.00537 -0.00223 0.04018 0.00085 -0.02160 A14 -0.00127 0.00540 0.04167 -0.02273 -0.00013 D1 -0.00187 -0.00056 -0.00075 -0.00019 -0.00043 D2 0.00175 0.00061 0.00101 0.00010 0.00011 D3 0.00105 0.00039 -0.00094 0.00038 0.00029 D4 0.00477 -0.00073 0.00109 -0.00032 0.00040 D5 -0.00045 -0.00008 0.00049 -0.00012 0.00048 D6 0.04808 -0.00200 0.00991 0.00193 0.00040 D7 -0.05507 0.00250 -0.00909 -0.00106 -0.00436 D8 0.03471 0.00387 -0.00158 -0.00083 0.00182 D9 -0.00156 -0.00533 0.01738 0.00290 -0.00606 D10 0.00622 -0.00322 -0.00299 0.00060 -0.00141 D11 0.01992 0.00219 0.01142 0.00076 -0.01258 D12 0.00119 -0.00023 0.00016 0.00043 -0.00055 D13 0.00705 -0.00039 0.00097 0.00005 -0.00618 A1 A2 A3 A4 A5 A1 0.26963 A2 0.00075 0.27400 A3 0.00582 0.03343 0.27981 A4 0.11806 0.00119 -0.00091 0.27651 A5 -0.17338 0.19664 -0.07501 0.14728 2.49817 A6 -0.00343 -0.02004 0.00653 0.01813 -0.27362 A7 -0.00064 -0.00023 -0.00774 -0.00018 -0.01218 A8 0.00070 0.02783 0.07600 0.01313 0.02676 A9 0.00018 -0.00785 0.00634 -0.00045 -0.01146 A10 0.00010 0.00739 -0.02327 0.01564 -0.06630 A11 0.00012 -0.00092 0.00014 0.00030 -0.00299 A12 0.00104 -0.00098 -0.00251 0.00002 -0.00934 A13 0.00043 -0.00004 -0.00062 -0.00007 -0.00154 A14 -0.00019 -0.00002 -0.00010 -0.00051 0.00059 D1 0.00405 -0.07869 -0.00372 0.00617 -0.01712 D2 0.00133 0.07725 0.00127 0.00080 0.00415 D3 -0.00461 -0.00215 -0.00276 -0.00588 -0.00134 D4 0.00049 0.09270 -0.02681 -0.00098 0.11387 D5 -0.00507 -0.00072 0.00076 0.00091 0.00925 D6 -0.00010 -0.00215 0.00200 -0.00014 0.00373 D7 -0.00209 -0.02162 0.09369 0.01535 -0.07672 D8 -0.00004 0.00271 -0.00007 -0.00017 -0.00047 D9 -0.00276 0.00430 -0.00475 0.00165 0.00362 D10 -0.00043 0.00007 -0.00092 -0.00029 -0.00033 D11 -0.00066 0.00010 -0.00070 0.00324 -0.01606 D12 -0.00003 0.00024 -0.00184 0.00076 0.00112 D13 -0.00010 -0.00053 -0.00163 -0.00024 0.00331 A6 A7 A8 A9 A10 A6 0.29784 A7 0.00216 3.57701 A8 -0.00219 -3.61858 4.45294 A9 -0.00132 -0.07348 0.05370 0.27099 A10 -0.00016 -0.09890 0.49820 0.04825 0.78135 A11 0.00018 -0.00911 0.00752 -0.01302 -0.00932 A12 -0.00131 0.04703 0.04018 0.00795 0.05837 A13 0.00000 0.00644 -0.00671 0.00031 -0.00015 A14 -0.00026 -0.00349 0.01647 0.00013 0.01034 D1 0.00016 -0.00820 0.06528 0.00392 -0.01494 D2 0.00042 0.00672 -0.05642 -0.00415 0.01508 D3 0.00090 -0.00313 0.04486 0.00073 0.04061 D4 -0.01008 0.00017 -0.00956 -0.03320 -0.01704 D5 -0.00634 0.00036 -0.00951 0.00072 -0.00323 D6 -0.00183 -0.02672 0.03200 0.09010 -0.10690 D7 -0.00068 0.02607 0.15787 -0.06168 0.25058 D8 0.00057 -0.13736 0.14552 -0.01215 -0.06894 D9 0.00047 0.15630 -0.24494 0.07393 -0.08905 D10 0.00003 -0.00386 0.00685 -0.00488 0.00720 D11 -0.00024 -0.00897 0.18032 -0.00095 0.17335 D12 0.00030 -0.00536 0.00445 0.00247 0.01777 D13 0.00009 -0.00399 0.03768 0.00309 0.03934 A11 A12 A13 A14 D1 A11 0.29677 A12 0.15316 0.40442 A13 0.00323 0.02534 0.27208 A14 -0.01824 -0.01331 0.11926 0.27672 D1 -0.00148 -0.00061 -0.00026 0.00044 0.15480 D2 0.00131 0.00036 0.00034 -0.00002 -0.12664 D3 -0.00002 -0.00106 -0.00015 -0.00021 -0.00996 D4 0.00026 0.00174 0.00031 0.00030 -0.07636 D5 0.00010 -0.00088 0.00040 0.00027 0.01725 D6 -0.00667 0.03480 0.00642 0.00043 -0.00039 D7 0.00569 -0.02259 -0.00783 0.00095 0.07862 D8 0.01619 -0.00064 0.00037 0.00134 0.00148 D9 -0.02343 0.02843 0.00154 -0.00044 0.00072 D10 0.01337 0.01421 0.00022 0.00032 -0.00020 D11 -0.00787 0.05403 -0.00220 0.01223 0.00186 D12 0.00348 0.00056 -0.00362 -0.00043 -0.00080 D13 0.00469 0.01502 0.00052 0.00387 -0.00112 D2 D3 D4 D5 D6 D2 0.12621 D3 0.00002 0.13887 D4 0.05710 -0.13210 0.40797 D5 -0.00016 0.04888 -0.06921 0.09556 D6 0.00029 -0.00024 0.00068 0.00076 0.49973 D7 -0.07791 0.04449 -0.27217 -0.00274 -0.50341 D8 -0.00140 -0.00043 -0.00111 0.00000 0.15706 D9 -0.00063 0.01373 -0.01665 -0.00104 0.18058 D10 0.00025 -0.00071 0.00149 -0.00064 -0.00132 D11 -0.00140 0.01650 -0.01697 -0.00198 0.00256 D12 0.00119 -0.00029 0.00146 -0.00018 -0.00618 D13 0.00100 -0.00048 0.00112 0.00060 -0.00219 D7 D8 D9 D10 D11 D7 0.88516 D8 -0.15481 0.24092 D9 -0.15989 -0.12506 0.28592 D10 0.00301 0.00193 -0.00156 0.10271 D11 0.07703 0.00508 0.01497 -0.09692 0.22542 D12 0.00501 -0.00203 -0.00155 -0.03219 0.03248 D13 0.01438 -0.00097 0.01093 -0.04255 0.07951 D12 D13 D12 0.08958 D13 -0.01479 0.09965 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 110.06100 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68781 0.00008 -0.00038 0.00143 0.00105 4.68886 B2 2.03221 -0.00109 -0.00073 -0.00172 -0.00245 2.02975 B3 2.04807 -0.00016 -0.00009 -0.00026 -0.00035 2.04772 B4 2.04814 0.00005 0.00000 0.00016 0.00016 2.04830 B5 2.02372 0.00030 0.00012 0.00055 0.00067 2.02439 B6 2.48863 0.00004 0.00007 -0.00001 0.00006 2.48869 B7 2.03499 -0.00078 -0.00049 -0.00123 -0.00172 2.03327 B8 4.12620 0.00015 0.00056 -0.00122 -0.00066 4.12554 B9 2.98224 -0.00006 0.00058 -0.00184 -0.00125 2.98098 B10 2.04837 -0.00028 -0.00016 -0.00046 -0.00062 2.04775 B11 2.84342 0.00001 -0.00013 0.00048 0.00035 2.84376 B12 2.03512 -0.00083 -0.00052 -0.00132 -0.00184 2.03327 B13 2.48865 0.00004 0.00006 -0.00003 0.00003 2.48869 B14 2.03148 -0.00078 -0.00048 -0.00123 -0.00171 2.02977 B15 2.02375 0.00029 0.00011 0.00053 0.00065 2.02439 A1 2.65641 0.00003 0.00003 0.00001 0.00004 2.65645 A2 1.56106 0.00001 0.00040 -0.00112 -0.00073 1.56033 A3 2.35978 -0.00001 0.00075 -0.00225 -0.00150 2.35828 A4 1.59822 -0.00002 -0.00003 -0.00009 -0.00012 1.59810 A5 0.53400 -0.00001 0.00012 -0.00039 -0.00027 0.53373 A6 2.09244 -0.00002 -0.00001 -0.00005 -0.00006 2.09238 A7 2.39886 0.00016 -0.00042 0.00137 0.00095 2.39981 A8 1.90995 -0.00004 -0.00037 0.00107 0.00071 1.91066 A9 1.89403 0.00001 -0.00011 0.00036 0.00025 1.89428 A10 1.90992 0.00004 -0.00036 0.00109 0.00072 1.91065 A11 2.03630 0.00002 0.00010 -0.00020 -0.00010 2.03619 A12 2.14585 0.00001 -0.00027 0.00076 0.00050 2.14635 A13 2.13040 0.00001 0.00006 -0.00013 -0.00006 2.13034 A14 2.12822 -0.00003 0.00000 -0.00014 -0.00014 2.12808 D1 2.76240 -0.00002 0.00136 -0.00417 -0.00281 2.75959 D2 0.74656 -0.00001 0.00046 -0.00149 -0.00103 0.74552 D3 -0.50229 -0.00003 0.00026 -0.00094 -0.00068 -0.50297 D4 2.52437 0.00002 -0.00121 0.00350 0.00230 2.52667 D5 2.99656 0.00001 -0.00150 0.00447 0.00298 2.99954 D6 1.40827 -0.00001 -0.00228 0.00663 0.00435 1.41262 D7 1.42004 0.00002 -0.00166 0.00488 0.00322 1.42326 D8 1.11003 0.00001 0.00087 -0.00249 -0.00162 1.10842 D9 -1.00134 0.00001 0.00095 -0.00285 -0.00189 -1.00323 D10 -1.58086 0.00000 -0.00020 0.00054 0.00034 -1.58052 D11 1.42004 0.00002 -0.00166 0.00489 0.00324 1.42328 D12 -3.01153 -0.00002 0.00139 -0.00417 -0.00278 -3.01430 D13 0.13549 -0.00003 0.00174 -0.00527 -0.00353 0.13196 Item Value Threshold Pt 42 Converged? Maximum Force 0.001094 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.004347 0.001800 NO RMS Displacement 0.001654 0.001200 NO Predicted change in energy=-7.123407D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.481239( 1) 3 3 H 2 1.074099( 2) 1 152.203( 16) 4 4 H 1 1.083606( 3) 2 89.401( 17) 3 158.113( 30) 0 5 5 H 1 1.083912( 4) 2 135.119( 18) 3 42.715( 31) 0 6 6 H 2 1.071262( 5) 1 91.565( 19) 4 -28.818( 32) 0 7 7 C 2 1.316959( 6) 1 30.581( 20) 4 144.767( 33) 0 8 8 H 7 1.075962( 7) 2 119.884( 21) 1 171.861( 34) 0 9 9 H 1 2.183141( 8) 7 137.499( 22) 2 80.937( 35) 0 10 10 C 1 1.577468( 9) 7 109.473( 23) 2 81.547( 36) 0 11 11 H 10 1.083623( 10) 1 108.534( 24) 7 63.508( 37) 0 12 12 C 10 1.504855( 11) 1 109.472( 25) 7 -57.481( 38) 0 13 13 H 12 1.075962( 12) 10 116.665( 26) 1 -90.557( 39) 0 14 14 C 12 1.316957( 13) 10 122.977( 27) 1 81.548( 40) 0 15 15 H 14 1.074108( 14) 12 122.059( 28) 10 -172.707( 41) 0 16 16 H 14 1.071262( 15) 12 121.930( 29) 10 7.561( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.481239 3 1 0 0.500889 0.000000 3.431396 4 1 0 -1.005445 -0.403924 0.011337 5 1 0 0.561954 -0.518836 -0.768038 6 1 0 -1.063037 0.129221 2.510489 7 6 0 0.651913 -0.154653 1.347451 8 1 0 1.721357 -0.272614 1.355746 9 1 0 -0.563495 1.630629 -1.337770 10 6 0 -0.078724 1.530586 -0.373518 11 1 0 0.930217 1.915613 -0.463135 12 6 0 -0.838313 2.269296 0.695089 13 1 0 -1.902057 2.356302 0.558805 14 6 0 -0.287190 2.661843 1.824932 15 1 0 -0.865925 3.084932 2.624788 16 1 0 0.766792 2.581767 1.999038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.481239 0.000000 3 H 3.467762 1.074099 0.000000 4 H 1.083606 2.697126 3.758857 0.000000 5 H 1.083912 3.338080 4.231804 1.754243 0.000000 6 H 2.729341 1.071262 1.819515 2.556037 3.716089 7 C 1.504836 1.316959 2.095126 2.143402 2.148491 8 H 2.208039 2.074638 2.423259 3.043046 2.432139 9 H 2.183141 4.190621 5.151389 2.480890 2.492274 10 C 1.577468 3.240143 4.141982 2.179278 2.183173 11 H 2.179305 3.633760 4.361338 3.058130 2.480952 12 C 2.517066 3.007126 3.798756 2.764336 3.446037 13 H 3.079325 3.586883 4.424714 2.953385 4.012266 14 C 3.240102 2.756560 3.207367 3.633723 4.190615 15 H 4.141997 3.207372 3.469236 4.361388 5.151431 16 H 3.354049 2.736057 2.964435 4.000766 4.160818 6 7 8 9 10 6 H 0.000000 7 C 2.091482 0.000000 8 H 3.041012 1.075962 0.000000 9 H 4.160873 3.445992 4.012221 0.000000 10 C 3.354131 2.517061 3.079314 1.083879 0.000000 11 H 4.000837 2.764358 2.953400 1.754246 1.083623 12 C 2.815333 2.919226 3.667382 2.148473 1.504855 13 H 3.077810 3.667372 4.547026 2.432148 2.208071 14 C 2.736074 3.007083 3.586842 3.338028 2.481206 15 H 2.964480 3.798727 4.424659 4.231823 3.467782 16 H 3.102393 2.815272 3.077744 3.715995 2.729268 11 12 13 14 15 11 H 0.000000 12 C 2.143425 0.000000 13 H 3.043081 1.075962 0.000000 14 C 2.697070 1.316957 2.074663 0.000000 15 H 3.758816 2.095176 2.423377 1.074108 0.000000 16 H 2.555927 2.091479 3.041030 1.071262 1.819479 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2034 C2-C1-H4= 89.4006 C2-C1-H5=135.1194 H4-C1-H5=108.0616 C1-C2-H6= 91.5646 H3-C2-H6=116.0146 C1-C2-C7= 30.5807 H3-C2-C7=122.0548 H6-C2-C7=121.9302 C2-C7-H8=119.8844 C2-C1-H9=127.7903 H4-C1-H9= 92.5985 H5-C1-H9= 93.2761 C2-C1-C10=103.6968 H4-C1-C10=108.5331 H5-C1-C10=108.8165 H9-C1-C10= 28.0307 C1-C10-H11=108.5342 C1-C10-C12=109.4719 H11-C10-C12=110.7493 C10-C12-H13=116.6653 C10-C12-C14=122.9768 H13-C12-C14=119.8872 C12-C14-H15=122.0592 C12-C14-H16=121.9301 H15-C14-H16=116.0102 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759797 1.217051 0.211497 2 6 0 -1.346016 -1.192437 0.296715 3 1 0 -1.728605 -2.093444 -0.145439 4 1 0 -0.816314 1.257373 1.292877 5 1 0 -1.232525 2.109013 -0.183214 6 1 0 -0.898630 -1.297180 1.264432 7 6 0 -1.426046 -0.026916 -0.311181 8 1 0 -1.873977 0.039001 -1.287248 9 1 0 1.232668 2.108898 0.183195 10 6 0 0.759897 1.216995 -0.211510 11 1 0 0.816439 1.257278 -1.292906 12 6 0 1.426059 -0.027020 0.311218 13 1 0 1.873982 0.038865 1.287290 14 6 0 1.345909 -1.192510 -0.296718 15 1 0 1.728425 -2.093615 0.145320 16 1 0 0.898499 -1.297173 -1.264434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6107491 3.5885821 2.3038022 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6893585170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.677045043 A.U. after 13 cycles Convg = 0.2162D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.52D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001063233 0.001162903 0.001173255 2 6 0.003158474 -0.012499478 0.002443208 3 1 0.000361655 -0.001864067 0.000087002 4 1 -0.000113609 0.000201274 0.000234804 5 1 -0.000268916 -0.000007486 0.000021890 6 1 0.000249662 -0.000790337 0.000413039 7 6 0.001012053 -0.002932614 0.000133941 8 1 0.000010591 -0.000417989 -0.000212461 9 1 0.000258865 0.000024794 0.000016793 10 6 0.000945503 -0.000474697 0.001681241 11 1 0.000077506 -0.000074595 0.000309681 12 6 -0.000947035 0.002643736 -0.001306837 13 1 0.000016965 0.000276501 -0.000379196 14 6 -0.003097297 0.012181657 -0.003785177 15 1 -0.000334905 0.001685017 -0.000811555 16 1 -0.000266279 0.000885379 -0.000019631 ------------------------------------------------------------------- Cartesian Forces: Max 0.012499478 RMS 0.002818357 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009370( 1) 3 H 2 0.000246( 2) 1 -0.000567( 16) 4 H 1 0.000033( 3) 2 -0.000480( 17) 3 -0.002036( 30) 0 5 H 1 -0.000151( 4) 2 0.000248( 18) 3 0.000272( 31) 0 6 H 2 -0.000332( 5) 1 0.000855( 19) 4 0.001527( 32) 0 7 C 2 -0.011289( 6) 1 -0.016535( 20) 4 0.000978( 33) 0 8 H 7 0.000055( 7) 2 0.000492( 21) 1 0.000701( 34) 0 9 H 1 -0.000059( 8) 7 -0.000497( 22) 2 0.000623( 35) 0 10 C 1 0.017815( 9) 7 0.075867( 23) 2 0.027882( 36) 0 11 H 10 0.000020( 10) 1 -0.000337( 24) 7 -0.000549( 37) 0 12 C 10 0.006536( 11) 1 0.075278( 25) 7 -0.018564( 38) 0 13 H 12 0.000054( 12) 10 -0.000378( 26) 1 -0.000777( 39) 0 14 C 12 -0.001111( 13) 10 0.021279( 27) 1 0.030125( 40) 0 15 H 14 0.000240( 14) 12 -0.001105( 28) 10 -0.003104( 41) 0 16 H 14 -0.000331( 15) 12 0.000742( 29) 10 0.001343( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.075866854 RMS 0.018759025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 50 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28462 B2 0.00100 0.39508 B3 0.00150 -0.00009 0.37174 B4 0.00692 0.00028 0.00406 0.37139 B5 -0.00183 0.00327 0.00067 -0.00015 0.40260 B6 -0.18111 0.00370 0.00426 -0.00721 0.00884 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00083 0.00010 0.00043 0.00059 0.00010 B9 0.02832 0.00051 0.00577 0.00503 -0.00302 B10 0.00002 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00518 0.00007 0.00020 -0.00066 0.00065 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00318 -0.00018 0.00035 -0.00008 0.00157 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00068 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00879 0.00080 0.00093 0.00108 -0.02134 A2 0.00960 -0.00093 -0.00365 -0.01616 0.00222 A3 0.07957 0.00214 -0.00683 0.00072 -0.00016 A4 0.00002 -0.02263 0.00137 -0.00060 -0.00061 A5 0.42578 -0.03502 0.02892 -0.00784 0.03620 A6 -0.00665 -0.00181 -0.00398 0.00117 0.00528 A7 -0.00692 -0.00027 0.00304 0.00284 -0.00052 A8 0.07028 0.00165 -0.01159 -0.01221 -0.00736 A9 -0.00197 0.00014 0.00398 -0.00065 -0.00024 A10 0.02758 0.00196 -0.00311 0.00572 -0.01144 A11 0.00020 0.00013 0.00110 -0.00012 0.00004 A12 -0.00065 0.00057 -0.00002 0.00035 0.00079 A13 0.00016 -0.00005 0.00006 0.00003 -0.00011 A14 0.00030 -0.00022 -0.00023 0.00004 -0.00010 D1 -0.00359 0.00037 0.01380 0.00396 -0.00210 D2 0.00450 -0.00009 -0.01457 -0.00415 0.00040 D3 0.00965 0.00160 -0.00218 -0.00054 -0.00711 D4 -0.00490 -0.00208 -0.00763 0.01109 0.01014 D5 -0.00307 -0.00036 -0.00016 0.00058 0.00074 D6 -0.00010 -0.00006 -0.00063 -0.00002 -0.00016 D7 0.04452 0.00186 0.01333 -0.01425 -0.01445 D8 -0.00148 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00076 0.00069 -0.00158 0.00062 -0.00442 D10 0.00044 0.00014 -0.00057 0.00025 -0.00049 D11 0.00081 0.00081 -0.00098 -0.00033 -0.00299 D12 -0.00044 -0.00015 0.00001 0.00039 -0.00058 D13 0.00059 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85546 B7 0.01250 0.38842 B8 -0.00006 0.00037 0.22506 B9 -0.02929 0.00033 -0.10914 0.34006 B10 0.00053 0.00040 -0.00040 0.00913 0.37171 B11 0.00708 -0.00019 -0.00547 0.03950 0.00497 B12 -0.00012 -0.00005 0.00090 0.00036 -0.00028 B13 -0.00205 -0.00003 -0.00041 -0.00522 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00104 0.00006 0.00006 -0.00307 0.00067 A1 0.02904 -0.00217 0.00010 -0.00043 0.00006 A2 0.02768 0.00451 0.00046 -0.01023 -0.00033 A3 -0.09248 -0.00109 0.00198 -0.03042 0.00005 A4 0.04078 0.00535 0.00011 0.00453 -0.00022 A5 -0.14359 0.05035 0.00012 0.01924 0.00167 A6 0.01382 0.00450 -0.00040 0.00021 -0.00100 A7 0.00146 -0.00112 0.63455 -0.19754 0.02540 A8 -0.06722 0.00255 -0.61682 0.31828 -0.03053 A9 0.00022 0.00091 0.00359 0.03105 -0.00297 A10 -0.02992 -0.00013 0.00680 0.16713 -0.00882 A11 0.00010 0.00001 0.00054 -0.00118 0.00392 A12 0.00115 0.00061 -0.00255 0.03930 -0.00482 A13 -0.00033 0.00024 -0.00002 0.00093 0.00069 A14 -0.00080 0.00029 0.00003 0.00357 0.00152 D1 0.00342 0.00040 0.00228 -0.02176 0.00048 D2 -0.00126 -0.00066 -0.00166 0.02263 -0.00047 D3 -0.01036 -0.00081 0.00100 0.00832 0.00013 D4 0.02177 0.00161 0.00006 -0.03260 -0.00463 D5 0.00156 0.00258 -0.00042 -0.00014 0.00067 D6 -0.00011 0.00041 -0.01839 0.01259 -0.02661 D7 -0.04616 -0.00075 0.01799 0.04231 0.02921 D8 0.00079 0.00003 0.00748 -0.02212 -0.00429 D9 0.01088 0.00013 -0.01271 -0.00502 -0.01450 D10 -0.00074 0.00008 -0.00014 0.00031 0.00064 D11 -0.00013 0.00054 -0.00047 0.05059 -0.00064 D12 0.00101 0.00006 0.00054 0.00184 -0.00149 D13 -0.00086 0.00034 0.00022 0.00772 -0.00177 B11 B12 B13 B14 B15 B11 0.31650 B12 0.00464 0.38842 B13 0.01710 0.00742 0.73099 B14 -0.00046 0.00126 0.00610 0.39506 B15 -0.00002 -0.00014 0.00541 0.00327 0.40259 A1 0.00012 0.00022 -0.00019 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00098 -0.00007 -0.00004 A3 -0.00262 -0.00044 -0.00164 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00074 -0.00020 -0.00009 A5 -0.00872 -0.00124 0.00576 -0.00058 0.00036 A6 0.00020 -0.00002 -0.00072 -0.00015 0.00003 A7 0.05270 0.00317 0.00634 0.00318 -0.00118 A8 -0.03356 -0.00419 -0.00759 -0.00141 -0.01036 A9 -0.02707 -0.00227 0.00316 0.00033 -0.00146 A10 0.00868 -0.00041 -0.01197 0.00056 -0.00895 A11 0.03548 -0.00407 -0.04246 0.00174 -0.00512 A12 0.06174 -0.02507 0.00472 0.00817 -0.01500 A13 0.00534 -0.00223 0.04020 0.00087 -0.02164 A14 -0.00129 0.00539 0.04167 -0.02269 -0.00013 D1 -0.00188 -0.00056 -0.00077 -0.00018 -0.00043 D2 0.00176 0.00061 0.00100 0.00010 0.00010 D3 0.00103 0.00039 -0.00087 0.00038 0.00029 D4 0.00477 -0.00072 0.00106 -0.00032 0.00040 D5 -0.00044 -0.00008 0.00048 -0.00012 0.00048 D6 0.04808 -0.00200 0.00986 0.00192 0.00040 D7 -0.05503 0.00249 -0.00914 -0.00104 -0.00432 D8 0.03471 0.00386 -0.00158 -0.00083 0.00182 D9 -0.00164 -0.00533 0.01732 0.00289 -0.00596 D10 0.00620 -0.00317 -0.00293 0.00058 -0.00138 D11 0.01956 0.00213 0.01119 0.00078 -0.01240 D12 0.00123 -0.00022 0.00019 0.00041 -0.00055 D13 0.00695 -0.00038 0.00100 0.00007 -0.00606 A1 A2 A3 A4 A5 A1 0.26982 A2 0.00074 0.27409 A3 0.00581 0.03310 0.27999 A4 0.11812 0.00120 -0.00091 0.27659 A5 -0.17356 0.19713 -0.07499 0.14744 2.49922 A6 -0.00345 -0.02005 0.00653 0.01814 -0.27386 A7 -0.00066 -0.00026 -0.00775 -0.00018 -0.01223 A8 0.00069 0.02801 0.07619 0.01284 0.02796 A9 0.00018 -0.00789 0.00634 -0.00045 -0.01145 A10 0.00005 0.00736 -0.02332 0.01529 -0.06491 A11 0.00012 -0.00092 0.00013 0.00030 -0.00298 A12 0.00103 -0.00098 -0.00252 0.00002 -0.00916 A13 0.00042 -0.00004 -0.00063 -0.00007 -0.00152 A14 -0.00018 -0.00002 -0.00010 -0.00050 0.00060 D1 0.00398 -0.07874 -0.00374 0.00605 -0.01672 D2 0.00134 0.07730 0.00126 0.00080 0.00404 D3 -0.00460 -0.00215 -0.00277 -0.00580 -0.00114 D4 0.00054 0.09281 -0.02662 -0.00093 0.11323 D5 -0.00497 -0.00074 0.00074 0.00088 0.00875 D6 -0.00011 -0.00215 0.00199 -0.00014 0.00371 D7 -0.00212 -0.02193 0.09399 0.01499 -0.07567 D8 -0.00004 0.00272 -0.00007 -0.00017 -0.00047 D9 -0.00273 0.00428 -0.00476 0.00153 0.00377 D10 -0.00043 0.00007 -0.00092 -0.00030 -0.00029 D11 -0.00067 0.00009 -0.00069 0.00312 -0.01566 D12 -0.00003 0.00024 -0.00185 0.00074 0.00109 D13 -0.00010 -0.00052 -0.00164 -0.00025 0.00329 A6 A7 A8 A9 A10 A6 0.29796 A7 0.00216 3.56958 A8 -0.00215 -3.61107 4.43528 A9 -0.00132 -0.07380 0.05393 0.27115 A10 -0.00012 -0.09861 0.48869 0.04838 0.77139 A11 0.00018 -0.00909 0.00748 -0.01303 -0.00933 A12 -0.00129 0.04682 0.03865 0.00797 0.05714 A13 -0.00001 0.00641 -0.00675 0.00031 -0.00021 A14 -0.00026 -0.00350 0.01628 0.00013 0.01020 D1 0.00013 -0.00820 0.06528 0.00391 -0.01496 D2 0.00043 0.00672 -0.05635 -0.00414 0.01511 D3 0.00089 -0.00313 0.04382 0.00072 0.03939 D4 -0.01000 0.00019 -0.00855 -0.03318 -0.01583 D5 -0.00613 0.00036 -0.00940 0.00073 -0.00314 D6 -0.00182 -0.02263 0.02731 0.08987 -0.10689 D7 -0.00068 0.02198 0.15784 -0.06144 0.24607 D8 0.00057 -0.13795 0.14586 -0.01219 -0.06903 D9 0.00046 0.15576 -0.24436 0.07398 -0.08876 D10 0.00003 -0.00382 0.00673 -0.00485 0.00709 D11 -0.00023 -0.00890 0.17588 -0.00091 0.16881 D12 0.00029 -0.00539 0.00450 0.00246 0.01791 D13 0.00009 -0.00400 0.03663 0.00307 0.03842 A11 A12 A13 A14 D1 A11 0.29691 A12 0.15329 0.40412 A13 0.00325 0.02530 0.27216 A14 -0.01824 -0.01337 0.11926 0.27677 D1 -0.00148 -0.00062 -0.00027 0.00042 0.15520 D2 0.00131 0.00037 0.00034 -0.00002 -0.12706 D3 -0.00002 -0.00106 -0.00015 -0.00022 -0.00997 D4 0.00026 0.00174 0.00031 0.00031 -0.07642 D5 0.00010 -0.00085 0.00040 0.00028 0.01726 D6 -0.00667 0.03475 0.00641 0.00042 -0.00040 D7 0.00569 -0.02288 -0.00784 0.00091 0.07864 D8 0.01619 -0.00065 0.00037 0.00134 0.00148 D9 -0.02342 0.02811 0.00155 -0.00051 0.00071 D10 0.01317 0.01395 0.00022 0.00031 -0.00019 D11 -0.00767 0.05277 -0.00224 0.01205 0.00185 D12 0.00341 0.00068 -0.00350 -0.00038 -0.00081 D13 0.00459 0.01468 0.00040 0.00375 -0.00112 D2 D3 D4 D5 D6 D2 0.12663 D3 0.00001 0.13842 D4 0.05720 -0.13163 0.40729 D5 -0.00015 0.04894 -0.06927 0.09565 D6 0.00029 -0.00025 0.00071 0.00077 0.49901 D7 -0.07793 0.04328 -0.27097 -0.00267 -0.50268 D8 -0.00140 -0.00043 -0.00113 0.00001 0.15661 D9 -0.00065 0.01328 -0.01618 -0.00103 0.18060 D10 0.00024 -0.00071 0.00149 -0.00063 -0.00131 D11 -0.00139 0.01597 -0.01646 -0.00193 0.00259 D12 0.00119 -0.00029 0.00148 -0.00017 -0.00620 D13 0.00100 -0.00047 0.00112 0.00060 -0.00221 D7 D8 D9 D10 D11 D7 0.88095 D8 -0.15436 0.24088 D9 -0.16095 -0.12504 0.28576 D10 0.00293 0.00190 -0.00152 0.10280 D11 0.07467 0.00504 0.01400 -0.09711 0.22216 D12 0.00502 -0.00203 -0.00163 -0.03222 0.03252 D13 0.01395 -0.00098 0.01055 -0.04261 0.07851 D12 D13 D12 0.08955 D13 -0.01481 0.09935 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 86.17907 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68886 0.00000 -0.00131 -0.00504 -0.00635 4.68251 B2 2.02975 0.00003 -0.00023 0.05488 0.05465 2.08441 B3 2.04772 0.00000 0.00001 0.00796 0.00797 2.05569 B4 2.04830 0.00000 -0.00008 -0.00238 -0.00246 2.04584 B5 2.02439 0.00002 -0.00012 -0.01354 -0.01366 2.01073 B6 2.48869 -0.00002 0.00012 -0.00258 -0.00246 2.48623 B7 2.03327 0.00001 -0.00007 0.03864 0.03856 2.07184 B8 4.12554 0.00001 0.00146 -0.00599 -0.00453 4.12101 B9 2.98098 -0.00002 0.00185 0.00323 0.00507 2.98606 B10 2.04775 0.00000 0.00001 0.01404 0.01405 2.06180 B11 2.84376 -0.00001 -0.00043 -0.00098 -0.00141 2.84235 B12 2.03327 0.00001 -0.00009 0.04137 0.04128 2.07455 B13 2.48869 -0.00002 0.00012 -0.00203 -0.00191 2.48678 B14 2.02977 0.00000 -0.00007 0.03818 0.03811 2.06787 B15 2.02439 0.00002 -0.00013 -0.01296 -0.01310 2.01130 A1 2.65645 0.00001 0.00004 -0.00153 -0.00148 2.65497 A2 1.56033 0.00000 0.00114 -0.00104 0.00010 1.56044 A3 2.35828 0.00000 0.00224 0.00080 0.00303 2.36131 A4 1.59810 0.00000 -0.00002 0.00227 0.00226 1.60036 A5 0.53373 -0.00001 0.00039 0.00091 0.00130 0.53504 A6 2.09238 0.00000 0.00002 0.00142 0.00144 2.09382 A7 2.39981 0.00001 -0.00133 -0.00240 -0.00373 2.39608 A8 1.91066 0.00001 -0.00110 -0.00026 -0.00136 1.90930 A9 1.89428 -0.00001 -0.00033 -0.00021 -0.00054 1.89374 A10 1.91065 0.00001 -0.00110 -0.00061 -0.00171 1.90894 A11 2.03619 -0.00001 0.00025 -0.00083 -0.00058 2.03562 A12 2.14635 0.00002 -0.00081 -0.00067 -0.00148 2.14487 A13 2.13034 0.00001 0.00015 -0.00084 -0.00068 2.12965 A14 2.12808 -0.00001 0.00007 0.00210 0.00217 2.13025 D1 2.75959 -0.00001 0.00427 0.00625 0.01051 2.77010 D2 0.74552 -0.00001 0.00157 0.00609 0.00767 0.75319 D3 -0.50297 0.00000 0.00096 0.00501 0.00596 -0.49700 D4 2.52667 0.00000 -0.00349 0.00244 -0.00105 2.52561 D5 2.99954 0.00000 -0.00450 -0.00177 -0.00626 2.99327 D6 1.41262 -0.00001 -0.00656 0.00514 -0.00142 1.41119 D7 1.42326 -0.00002 -0.00484 0.00213 -0.00271 1.42055 D8 1.10842 0.00001 0.00241 -0.00420 -0.00179 1.10663 D9 -1.00323 0.00005 0.00271 -0.00309 -0.00038 -1.00361 D10 -1.58052 -0.00001 -0.00047 0.00344 0.00297 -1.57755 D11 1.42328 -0.00002 -0.00484 0.00172 -0.00312 1.42015 D12 -3.01430 -0.00001 0.00419 0.00203 0.00622 -3.00808 D13 0.13196 0.00000 0.00526 0.00321 0.00847 0.14043 Item Value Threshold Pt 42 Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.054651 0.001800 NO RMS Displacement 0.014464 0.001200 NO Predicted change in energy=-1.650783D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.477879( 1) 3 3 H 2 1.103020( 2) 1 152.118( 16) 4 4 H 1 1.087823( 3) 2 89.407( 17) 3 158.715( 30) 0 5 5 H 1 1.082610( 4) 2 135.293( 18) 3 43.155( 31) 0 6 6 H 2 1.064033( 5) 1 91.694( 19) 4 -28.476( 32) 0 7 7 C 2 1.315657( 6) 1 30.655( 20) 4 144.707( 33) 0 8 8 H 7 1.096369( 7) 2 119.967( 21) 1 171.502( 34) 0 9 9 H 1 2.180744( 8) 7 137.285( 22) 2 80.855( 35) 0 10 10 C 1 1.580153( 9) 7 109.395( 23) 2 81.391( 36) 0 11 11 H 10 1.091058( 10) 1 108.503( 24) 7 63.405( 37) 0 12 12 C 10 1.504108( 11) 1 109.374( 25) 7 -57.503( 38) 0 13 13 H 12 1.097804( 12) 10 116.632( 26) 1 -90.387( 39) 0 14 14 C 12 1.315945( 13) 10 122.892( 27) 1 81.369( 40) 0 15 15 H 14 1.094272( 14) 12 122.020( 28) 10 -172.351( 41) 0 16 16 H 14 1.064333( 15) 12 122.054( 29) 10 8.046( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.477879 3 1 0 0.515823 0.000000 3.452856 4 1 0 -1.013566 -0.394861 0.011268 5 1 0 0.555588 -0.520907 -0.769430 6 1 0 -1.055201 0.133145 2.509333 7 6 0 0.650867 -0.162379 1.346085 8 1 0 1.739826 -0.289394 1.353935 9 1 0 -0.544039 1.641001 -1.329202 10 6 0 -0.064102 1.534853 -0.370133 11 1 0 0.955653 1.912740 -0.457937 12 6 0 -0.816386 2.275490 0.701252 13 1 0 -1.901319 2.371560 0.563902 14 6 0 -0.261032 2.654484 1.832471 15 1 0 -0.846939 3.082091 2.651797 16 1 0 0.785951 2.569603 2.004017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.477879 0.000000 3 H 3.491173 1.103020 0.000000 4 H 1.087823 2.695812 3.786750 0.000000 5 H 1.082610 3.335422 4.254483 1.757163 0.000000 6 H 2.725423 1.064033 1.837411 2.553597 3.711161 7 C 1.503975 1.315657 2.117330 2.146188 2.147795 8 H 2.223484 2.091410 2.446916 3.065134 2.442273 9 H 2.180744 4.181236 5.165682 2.482348 2.489252 10 C 1.580153 3.235902 4.160208 2.184204 2.183942 11 H 2.186676 3.631923 4.375651 3.069691 2.485904 12 C 2.517160 3.000124 3.811031 2.765092 3.444569 13 H 3.091488 3.592022 4.451172 2.957465 4.022504 14 C 3.236104 2.744262 3.205532 3.630646 4.185673 15 H 4.153146 3.201068 3.463827 4.369137 5.162700 16 H 3.352113 2.728575 2.962256 3.999670 4.158885 6 7 8 9 10 6 H 0.000000 7 C 2.085941 0.000000 8 H 3.053794 1.096369 0.000000 9 H 4.155632 3.440515 4.017672 0.000000 10 C 3.352372 2.517376 3.091026 1.077692 0.000000 11 H 4.001898 2.766498 2.957567 1.755569 1.091058 12 C 2.813509 2.917507 3.679517 2.144643 1.504108 13 H 3.084011 3.680532 4.578512 2.441264 2.224381 14 C 2.728736 3.000474 3.591496 3.332179 2.478673 15 H 2.959722 3.804588 4.443277 4.244625 3.484084 16 H 3.095402 2.813334 3.083237 3.706956 2.725782 11 12 13 14 15 11 H 0.000000 12 C 2.148355 0.000000 13 H 3.068707 1.097804 0.000000 14 C 2.697494 1.315945 2.092811 0.000000 15 H 3.779837 2.110963 2.444561 1.094272 0.000000 16 H 2.553720 2.085949 3.055253 1.064333 1.829916 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.1184 C2-C1-H4= 89.4065 C2-C1-H5=135.2933 H4-C1-H5=108.1117 C1-C2-H6= 91.694 H3-C2-H6=115.9531 C1-C2-C7= 30.6553 H3-C2-C7=121.9406 H6-C2-C7=122.1052 C2-C7-H8=119.9672 C2-C1-H9=127.5547 H4-C1-H9= 92.6946 H5-C1-H9= 93.2621 C2-C1-C10=103.5468 H4-C1-C10=108.494 H5-C1-C10=108.7661 H9-C1-C10= 27.8937 C1-C10-H11=108.503 C1-C10-C12=109.374 H11-C10-C12=110.7472 C10-C12-H13=116.6322 C10-C12-C14=122.8919 H13-C12-C14=119.9616 C12-C14-H15=122.02 C12-C14-H16=122.0544 H15-C14-H16=115.9245 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759771 1.217878 -0.214283 2 6 0 1.339628 -1.189697 -0.299346 3 1 0 1.727472 -2.115864 0.157211 4 1 0 0.812548 1.257356 -1.300108 5 1 0 1.231794 2.109593 0.178252 6 1 0 0.897613 -1.294532 -1.261531 7 6 0 1.425919 -0.025507 0.307425 8 1 0 1.881932 0.041095 1.302232 9 1 0 -1.232096 2.104813 -0.176141 10 6 0 -0.761255 1.217357 0.213925 11 1 0 -0.814382 1.256451 1.302987 12 6 0 -1.426018 -0.026993 -0.307635 13 1 0 -1.882571 0.039603 -1.303777 14 6 0 -1.338665 -1.191631 0.298748 15 1 0 -1.722410 -2.111336 -0.153262 16 1 0 -0.896172 -1.295616 1.261136 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6028243 3.5958097 2.3072329 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4756655308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.675086785 A.U. after 13 cycles Convg = 0.4623D-08 -V/T = 2.0019 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.63D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003578826 0.001371935 0.001167197 2 6 0.017227796 -0.013518972 0.020784112 3 1 -0.008943400 -0.001953688 -0.017315696 4 1 0.002593259 0.001295831 0.000172834 5 1 0.000049200 -0.000468126 -0.000542129 6 1 -0.005047250 0.000078395 0.000828499 7 6 0.015313714 -0.004514160 -0.000774518 8 1 -0.014091695 0.001280108 -0.000236598 9 1 -0.001588887 0.000488476 -0.003777190 10 6 0.006973916 -0.000118764 0.004837082 11 1 -0.004610539 -0.001919182 0.000781293 12 6 -0.015718555 0.003486562 -0.003870496 13 1 0.014896653 -0.001022295 0.001632480 14 6 -0.015496704 0.018912775 0.006773506 15 1 0.007191424 -0.003751799 -0.011440133 16 1 0.004829894 0.000352903 0.000979755 ------------------------------------------------------------------- Cartesian Forces: Max 0.020784112 RMS 0.008268114 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009897( 1) 3 H 2 -0.019488( 2) 1 -0.000401( 16) 4 H 1 -0.002885( 3) 2 -0.000417( 17) 3 -0.002347( 30) 0 5 H 1 0.000636( 4) 2 0.000262( 18) 3 0.000443( 31) 0 6 H 2 0.005040( 5) 1 0.001367( 19) 4 0.001114( 32) 0 7 C 2 -0.010579( 6) 1 -0.017345( 20) 4 0.001781( 33) 0 8 H 7 -0.014146( 7) 2 0.000336( 21) 1 0.000628( 34) 0 9 H 1 0.003066( 8) 7 0.011349( 22) 2 0.000589( 35) 0 10 C 1 0.015633( 9) 7 0.065124( 23) 2 0.027922( 36) 0 11 H 10 -0.005037( 10) 1 -0.000569( 24) 7 -0.000634( 37) 0 12 C 10 0.006782( 11) 1 0.076375( 25) 7 -0.018664( 38) 0 13 H 12 -0.015016( 12) 10 -0.000140( 26) 1 -0.000705( 39) 0 14 C 12 -0.000168( 13) 10 0.022807( 27) 1 0.030310( 40) 0 15 H 14 -0.013882( 14) 12 -0.001266( 28) 10 -0.003316( 41) 0 16 H 14 0.004881( 15) 12 0.000930( 29) 10 0.001044( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.076374952 RMS 0.018702480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 51 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28592 B2 0.00099 0.33228 B3 0.00155 -0.00009 0.36257 B4 0.00691 0.00029 0.00405 0.37437 B5 -0.00183 0.00334 0.00067 -0.00016 0.42022 B6 -0.18163 0.00430 0.00425 -0.00721 0.00844 B7 0.00019 0.00131 -0.00028 0.00120 -0.00013 B8 0.00085 0.00011 0.00043 0.00058 0.00009 B9 0.02858 0.00048 0.00574 0.00497 -0.00302 B10 -0.00001 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00538 0.00006 0.00017 -0.00064 0.00066 B12 -0.00006 -0.00005 0.00042 0.00008 0.00004 B13 0.00330 -0.00019 0.00035 -0.00009 0.00156 B14 0.00010 0.00014 0.00004 0.00003 0.00019 B15 0.00068 0.00019 -0.00003 -0.00002 -0.00008 A1 0.00877 0.00043 0.00096 0.00108 -0.02006 A2 0.00951 -0.00097 -0.00366 -0.01604 0.00217 A3 0.07985 0.00222 -0.00690 0.00076 -0.00018 A4 0.00010 -0.02342 0.00137 -0.00060 0.00049 A5 0.42625 -0.03567 0.02899 -0.00796 0.03595 A6 -0.00607 -0.00177 -0.00399 0.00124 0.00523 A7 -0.00685 -0.00029 0.00297 0.00279 -0.00050 A8 0.07097 0.00154 -0.01155 -0.01214 -0.00738 A9 -0.00202 0.00014 0.00396 -0.00063 -0.00024 A10 0.02775 0.00185 -0.00321 0.00567 -0.01143 A11 0.00022 0.00014 0.00110 -0.00013 0.00005 A12 -0.00077 0.00052 -0.00002 0.00035 0.00078 A13 0.00016 -0.00006 0.00006 0.00002 -0.00011 A14 0.00027 -0.00025 -0.00023 0.00004 -0.00010 D1 -0.00355 0.00038 0.01380 0.00387 -0.00208 D2 0.00442 -0.00010 -0.01456 -0.00406 0.00040 D3 0.00964 0.00167 -0.00219 -0.00054 -0.00719 D4 -0.00490 -0.00215 -0.00759 0.01097 0.01022 D5 -0.00301 -0.00041 -0.00014 0.00058 0.00075 D6 -0.00014 -0.00006 -0.00060 -0.00003 -0.00015 D7 0.04475 0.00184 0.01327 -0.01416 -0.01442 D8 -0.00146 -0.00004 0.00063 0.00015 -0.00009 D9 -0.00089 0.00074 -0.00161 0.00062 -0.00437 D10 0.00045 0.00014 -0.00056 0.00024 -0.00047 D11 0.00071 0.00076 -0.00098 -0.00034 -0.00294 D12 -0.00043 -0.00015 0.00001 0.00037 -0.00056 D13 0.00063 0.00032 0.00011 0.00018 0.00025 B6 B7 B8 B9 B10 B6 0.86008 B7 0.01291 0.34370 B8 -0.00009 0.00037 0.23099 B9 -0.02958 0.00031 -0.11129 0.33770 B10 0.00055 0.00042 -0.00049 0.00923 0.35563 B11 0.00736 -0.00020 -0.00569 0.03996 0.00509 B12 -0.00015 -0.00006 0.00088 0.00036 -0.00028 B13 -0.00222 -0.00004 -0.00040 -0.00533 0.00140 B14 -0.00031 -0.00005 -0.00035 0.00129 -0.00009 B15 0.00104 0.00005 0.00006 -0.00309 0.00067 A1 0.02849 -0.00217 0.00008 -0.00042 0.00006 A2 0.02775 0.00461 0.00046 -0.00997 -0.00032 A3 -0.09267 -0.00103 0.00200 -0.03034 0.00003 A4 0.04079 0.00542 0.00012 0.00456 -0.00022 A5 -0.14354 0.05150 0.00012 0.01916 0.00160 A6 0.01329 0.00429 -0.00037 0.00023 -0.00100 A7 0.00140 -0.00114 0.66292 -0.21591 0.02573 A8 -0.06793 0.00252 -0.64515 0.33950 -0.03093 A9 0.00026 0.00094 0.00381 0.03044 -0.00309 A10 -0.03005 -0.00013 0.00703 0.16961 -0.00889 A11 0.00008 0.00000 0.00049 -0.00121 0.00395 A12 0.00127 0.00062 -0.00264 0.03986 -0.00476 A13 -0.00035 0.00024 -0.00003 0.00095 0.00071 A14 -0.00081 0.00029 0.00004 0.00354 0.00153 D1 0.00338 0.00036 0.00230 -0.02171 0.00045 D2 -0.00112 -0.00064 -0.00168 0.02260 -0.00044 D3 -0.01080 -0.00088 0.00099 0.00843 0.00014 D4 0.02221 0.00178 0.00005 -0.03241 -0.00461 D5 0.00156 0.00268 -0.00042 -0.00021 0.00067 D6 -0.00008 0.00044 -0.01772 0.01256 -0.02718 D7 -0.04623 -0.00077 0.01732 0.04317 0.02974 D8 0.00076 0.00003 0.00786 -0.02226 -0.00446 D9 0.01115 0.00011 -0.01304 -0.00531 -0.01464 D10 -0.00076 0.00008 -0.00014 0.00036 0.00064 D11 0.00011 0.00053 -0.00044 0.05154 -0.00066 D12 0.00107 0.00007 0.00054 0.00186 -0.00149 D13 -0.00093 0.00034 0.00023 0.00782 -0.00178 B11 B12 B13 B14 B15 B11 0.31721 B12 0.00485 0.34071 B13 0.01732 0.00780 0.73447 B14 -0.00048 0.00130 0.00654 0.35029 B15 -0.00003 -0.00013 0.00508 0.00333 0.41945 A1 0.00012 0.00022 -0.00023 -0.00003 -0.00002 A2 -0.00015 -0.00020 -0.00099 -0.00007 -0.00004 A3 -0.00261 -0.00043 -0.00161 -0.00021 -0.00030 A4 0.00043 0.00032 -0.00077 -0.00022 -0.00008 A5 -0.00893 -0.00129 0.00587 -0.00054 0.00040 A6 0.00019 -0.00002 -0.00071 -0.00016 0.00002 A7 0.05268 0.00324 0.00624 0.00324 -0.00122 A8 -0.03356 -0.00427 -0.00737 -0.00159 -0.01033 A9 -0.02683 -0.00235 0.00314 0.00034 -0.00144 A10 0.00916 -0.00056 -0.01194 0.00042 -0.00894 A11 0.03456 -0.00381 -0.04196 0.00172 -0.00506 A12 0.06248 -0.02540 0.00568 0.00820 -0.01495 A13 0.00536 -0.00221 0.03982 0.00050 -0.02073 A14 -0.00128 0.00547 0.04178 -0.02334 0.00065 D1 -0.00185 -0.00057 -0.00073 -0.00019 -0.00041 D2 0.00173 0.00062 0.00100 0.00011 0.00010 D3 0.00108 0.00038 -0.00090 0.00039 0.00030 D4 0.00473 -0.00074 0.00104 -0.00033 0.00037 D5 -0.00044 -0.00008 0.00048 -0.00012 0.00046 D6 0.04904 -0.00191 0.01001 0.00200 0.00039 D7 -0.05612 0.00241 -0.00906 -0.00117 -0.00424 D8 0.03457 0.00396 -0.00151 -0.00085 0.00178 D9 -0.00122 -0.00539 0.01736 0.00300 -0.00588 D10 0.00616 -0.00328 -0.00308 0.00063 -0.00142 D11 0.01969 0.00228 0.01147 0.00069 -0.01233 D12 0.00115 -0.00025 0.00013 0.00045 -0.00054 D13 0.00697 -0.00041 0.00077 0.00000 -0.00606 A1 A2 A3 A4 A5 A1 0.26795 A2 0.00077 0.27376 A3 0.00580 0.03345 0.27970 A4 0.11682 0.00123 -0.00090 0.27473 A5 -0.17244 0.19545 -0.07367 0.14655 2.48565 A6 -0.00278 -0.01997 0.00636 0.01786 -0.27127 A7 -0.00062 -0.00025 -0.00779 -0.00019 -0.01191 A8 0.00069 0.02747 0.07603 0.01306 0.02650 A9 0.00019 -0.00781 0.00629 -0.00046 -0.01153 A10 0.00018 0.00742 -0.02326 0.01538 -0.06609 A11 0.00012 -0.00092 0.00017 0.00030 -0.00295 A12 0.00102 -0.00096 -0.00250 0.00001 -0.00962 A13 0.00041 -0.00004 -0.00061 -0.00008 -0.00153 A14 -0.00020 -0.00002 -0.00010 -0.00053 0.00054 D1 0.00409 -0.07844 -0.00394 0.00629 -0.01750 D2 0.00132 0.07703 0.00149 0.00081 0.00429 D3 -0.00459 -0.00206 -0.00272 -0.00618 -0.00107 D4 0.00046 0.09231 -0.02658 -0.00079 0.11364 D5 -0.00519 -0.00076 0.00075 0.00100 0.00938 D6 -0.00010 -0.00214 0.00199 -0.00014 0.00355 D7 -0.00199 -0.02147 0.09358 0.01516 -0.07545 D8 -0.00004 0.00268 -0.00006 -0.00017 -0.00051 D9 -0.00268 0.00426 -0.00472 0.00165 0.00440 D10 -0.00041 0.00006 -0.00092 -0.00027 -0.00028 D11 -0.00060 0.00009 -0.00068 0.00324 -0.01596 D12 -0.00002 0.00024 -0.00183 0.00077 0.00108 D13 -0.00009 -0.00053 -0.00162 -0.00023 0.00337 A6 A7 A8 A9 A10 A6 0.29612 A7 0.00212 3.68720 A8 -0.00203 -3.72885 4.56154 A9 -0.00132 -0.07367 0.05368 0.27000 A10 -0.00017 -0.09826 0.49546 0.04800 0.77993 A11 0.00018 -0.00926 0.00770 -0.01304 -0.00947 A12 -0.00130 0.04680 0.03958 0.00774 0.05830 A13 -0.00001 0.00633 -0.00653 0.00029 -0.00010 A14 -0.00026 -0.00352 0.01617 0.00010 0.01018 D1 0.00027 -0.00826 0.06518 0.00387 -0.01490 D2 0.00035 0.00676 -0.05637 -0.00408 0.01501 D3 0.00089 -0.00313 0.04409 0.00075 0.04000 D4 -0.01027 0.00025 -0.00898 -0.03311 -0.01648 D5 -0.00651 0.00038 -0.00937 0.00070 -0.00319 D6 -0.00182 -0.01894 0.02267 0.09033 -0.10805 D7 -0.00071 0.01827 0.16581 -0.06198 0.25026 D8 0.00057 -0.13765 0.14543 -0.01214 -0.06889 D9 0.00041 0.15490 -0.24519 0.07389 -0.09027 D10 0.00002 -0.00395 0.00693 -0.00496 0.00700 D11 -0.00026 -0.00906 0.17885 -0.00089 0.17202 D12 0.00029 -0.00531 0.00437 0.00244 0.01756 D13 0.00008 -0.00398 0.03713 0.00306 0.03865 A11 A12 A13 A14 D1 A11 0.29489 A12 0.15212 0.40423 A13 0.00269 0.02459 0.27108 A14 -0.01801 -0.01300 0.11860 0.27563 D1 -0.00144 -0.00062 -0.00026 0.00044 0.15408 D2 0.00128 0.00038 0.00034 -0.00002 -0.12600 D3 -0.00001 -0.00105 -0.00015 -0.00020 -0.00970 D4 0.00021 0.00170 0.00030 0.00029 -0.07632 D5 0.00010 -0.00086 0.00038 0.00025 0.01716 D6 -0.00656 0.03528 0.00644 0.00043 -0.00040 D7 0.00565 -0.02329 -0.00778 0.00092 0.07845 D8 0.01612 -0.00030 0.00037 0.00138 0.00147 D9 -0.02318 0.02736 0.00158 -0.00051 0.00074 D10 0.01367 0.01432 0.00017 0.00032 -0.00020 D11 -0.00805 0.05289 -0.00202 0.01197 0.00183 D12 0.00355 0.00045 -0.00380 -0.00048 -0.00081 D13 0.00479 0.01470 0.00075 0.00370 -0.00111 D2 D3 D4 D5 D6 D2 0.12558 D3 0.00004 0.13821 D4 0.05686 -0.13171 0.40709 D5 -0.00015 0.04869 -0.06894 0.09483 D6 0.00030 -0.00024 0.00064 0.00078 0.49103 D7 -0.07771 0.04402 -0.27109 -0.00280 -0.49469 D8 -0.00140 -0.00043 -0.00112 0.00000 0.15758 D9 -0.00064 0.01377 -0.01678 -0.00109 0.18245 D10 0.00024 -0.00069 0.00143 -0.00064 -0.00137 D11 -0.00141 0.01647 -0.01695 -0.00199 0.00255 D12 0.00119 -0.00029 0.00146 -0.00017 -0.00622 D13 0.00100 -0.00041 0.00103 0.00057 -0.00217 D7 D8 D9 D10 D11 D7 0.87499 D8 -0.15532 0.24093 D9 -0.16192 -0.12520 0.28750 D10 0.00310 0.00202 -0.00160 0.10200 D11 0.07665 0.00505 0.01468 -0.09610 0.22359 D12 0.00501 -0.00197 -0.00160 -0.03204 0.03237 D13 0.01438 -0.00089 0.01088 -0.04240 0.07894 D12 D13 D12 0.08934 D13 -0.01456 0.09899 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 113.95296 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68251 0.00269 0.00500 0.00036 0.00536 4.68788 B2 2.08441 -0.01158 -0.05406 0.00138 -0.05268 2.03173 B3 2.05569 -0.00135 -0.00786 0.00017 -0.00769 2.04800 B4 2.04584 0.00025 0.00235 -0.00002 0.00233 2.04816 B5 2.01073 0.00383 0.01336 -0.00024 0.01312 2.02385 B6 2.48623 -0.00163 0.00253 -0.00011 0.00242 2.48865 B7 2.07184 -0.00822 -0.03810 0.00091 -0.03719 2.03465 B8 4.12101 0.00179 0.00589 -0.00066 0.00523 4.12623 B9 2.98606 0.00239 -0.00325 -0.00062 -0.00387 2.98219 B10 2.06180 -0.00272 -0.01386 0.00030 -0.01356 2.04825 B11 2.84235 0.00106 0.00096 0.00012 0.00108 2.84344 B12 2.07455 -0.00871 -0.04078 0.00098 -0.03980 2.03475 B13 2.48678 0.00027 0.00199 -0.00009 0.00190 2.48867 B14 2.06787 -0.00855 -0.03764 0.00090 -0.03674 2.03113 B15 2.01130 0.00361 0.01280 -0.00023 0.01257 2.02387 A1 2.65497 -0.00018 0.00150 -0.00005 0.00146 2.65642 A2 1.56044 -0.00074 0.00103 -0.00043 0.00060 1.56104 A3 2.36131 -0.00045 -0.00080 -0.00079 -0.00158 2.35973 A4 1.60036 0.00006 -0.00223 0.00007 -0.00216 1.59820 A5 0.53504 -0.00327 -0.00092 -0.00013 -0.00104 0.53399 A6 2.09382 -0.00002 -0.00141 0.00002 -0.00139 2.09243 A7 2.39608 0.00250 0.00239 0.00043 0.00282 2.39890 A8 1.90930 0.01017 0.00027 0.00040 0.00067 1.90997 A9 1.89374 -0.00029 0.00020 0.00011 0.00030 1.89404 A10 1.90894 0.01085 0.00062 0.00039 0.00101 1.90995 A11 2.03562 0.00001 0.00080 -0.00012 0.00069 2.03630 A12 2.14487 0.00312 0.00070 0.00030 0.00100 2.14586 A13 2.12965 -0.00014 0.00083 -0.00007 0.00075 2.13040 A14 2.13025 -0.00008 -0.00207 0.00002 -0.00205 2.12820 D1 2.77010 -0.00102 -0.00633 -0.00146 -0.00779 2.76232 D2 0.75319 0.00114 -0.00617 -0.00049 -0.00666 0.74653 D3 -0.49700 0.00115 -0.00504 -0.00027 -0.00531 -0.50232 D4 2.52561 0.00182 -0.00246 0.00128 -0.00118 2.52444 D5 2.99327 0.00004 0.00179 0.00159 0.00338 2.99665 D6 1.41119 0.00410 -0.00519 0.00241 -0.00279 1.40841 D7 1.42055 0.00529 -0.00216 0.00175 -0.00041 1.42014 D8 1.10663 -0.00209 0.00426 -0.00091 0.00335 1.10998 D9 -1.00361 -0.00828 0.00318 -0.00098 0.00220 -1.00141 D10 -1.57755 0.00142 -0.00349 0.00020 -0.00330 -1.58085 D11 1.42015 0.00732 -0.00175 0.00174 -0.00001 1.42014 D12 -3.00808 -0.00100 -0.00205 -0.00148 -0.00353 -3.01161 D13 0.14043 -0.00019 -0.00322 -0.00183 -0.00506 0.13537 Item Value Threshold Pt 42 Converged? Maximum Force 0.011583 0.000450 NO RMS Force 0.004466 0.000300 NO Maximum Displacement 0.052676 0.001800 NO RMS Displacement 0.013801 0.001200 NO Predicted change in energy=-1.344859D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.480717( 1) 3 3 H 2 1.075145( 2) 1 152.202( 16) 4 4 H 1 1.083752( 3) 2 89.441( 17) 3 158.269( 30) 0 5 5 H 1 1.083841( 4) 2 135.203( 18) 3 42.773( 31) 0 6 6 H 2 1.070977( 5) 1 91.570( 19) 4 -28.781( 32) 0 7 7 C 2 1.316939( 6) 1 30.595( 20) 4 144.640( 33) 0 8 8 H 7 1.076690( 7) 2 119.887( 21) 1 171.696( 34) 0 9 9 H 1 2.183509( 8) 7 137.447( 22) 2 80.696( 35) 0 10 10 C 1 1.578106( 9) 7 109.433( 23) 2 81.368( 36) 0 11 11 H 10 1.083885( 10) 1 108.520( 24) 7 63.597( 37) 0 12 12 C 10 1.504681( 11) 1 109.432( 25) 7 -57.376( 38) 0 13 13 H 12 1.076743( 12) 10 116.672( 26) 1 -90.576( 39) 0 14 14 C 12 1.316948( 13) 10 122.949( 27) 1 81.368( 40) 0 15 15 H 14 1.074830( 14) 12 122.063( 28) 10 -172.553( 41) 0 16 16 H 14 1.070987( 15) 12 121.937( 29) 10 7.756( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.480717 3 1 0 0.501404 0.000000 3.431785 4 1 0 -1.006685 -0.401239 0.010570 5 1 0 0.560576 -0.518611 -0.769096 6 1 0 -1.062481 0.131392 2.510064 7 6 0 0.651411 -0.157946 1.347119 8 1 0 1.721285 -0.278623 1.355443 9 1 0 -0.560703 1.635399 -1.333714 10 6 0 -0.074942 1.532148 -0.370573 11 1 0 0.935297 1.914349 -0.460829 12 6 0 -0.830664 2.269991 0.701126 13 1 0 -1.895160 2.360447 0.566800 14 6 0 -0.276862 2.654992 1.832245 15 1 0 -0.853631 3.075615 2.635784 16 1 0 0.776954 2.571843 2.004203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480717 0.000000 3 H 3.468220 1.075145 0.000000 4 H 1.083752 2.697412 3.760324 0.000000 5 H 1.083841 3.338336 4.233186 1.754413 0.000000 6 H 2.728837 1.070977 1.820047 2.556223 3.716142 7 C 1.504664 1.316939 2.096015 2.143557 2.148650 8 H 2.208547 2.075257 2.424239 3.043935 2.432799 9 H 2.183509 4.187936 5.149037 2.480704 2.493154 10 C 1.578106 3.237738 4.139755 2.179771 2.183648 11 H 2.179880 3.632107 4.359523 3.058669 2.480874 12 C 2.516831 3.001634 3.792593 2.764655 3.445780 13 H 3.079708 3.581399 4.418525 2.953927 4.013007 14 C 3.237709 2.747026 3.195811 3.632036 4.188083 15 H 4.139498 3.195644 3.453859 4.359321 5.148946 16 H 3.351845 2.728571 2.954369 3.999394 4.157994 6 7 8 9 10 6 H 0.000000 7 C 2.091311 0.000000 8 H 3.041482 1.076690 0.000000 9 H 4.157938 3.445603 4.012794 0.000000 10 C 3.351927 2.516838 3.079684 1.083636 0.000000 11 H 3.999532 2.764720 2.953937 1.754354 1.083885 12 C 2.810623 2.916974 3.665516 2.148525 1.504681 13 H 3.072184 3.665546 4.545912 2.432781 2.208605 14 C 2.728588 3.001610 3.581345 3.338178 2.480717 15 H 2.954297 3.792325 4.418187 4.232841 3.467971 16 H 3.097614 2.810564 3.072101 3.715904 2.728782 11 12 13 14 15 11 H 0.000000 12 C 2.143651 0.000000 13 H 3.044094 1.076743 0.000000 14 C 2.697419 1.316948 2.075330 0.000000 15 H 3.760028 2.095819 2.424240 1.074830 0.000000 16 H 2.556121 2.091306 3.041547 1.070987 1.819750 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2018 C2-C1-H4= 89.4412 C2-C1-H5=135.2026 H4-C1-H5=108.0713 C1-C2-H6= 91.5702 H3-C2-H6=116.0031 C1-C2-C7= 30.5954 H3-C2-C7=122.0571 H6-C2-C7=121.9391 C2-C7-H8=119.8873 C2-C1-H9=127.6483 H4-C1-H9= 92.5633 H5-C1-H9= 93.3113 C2-C1-C10=103.5811 H4-C1-C10=108.5195 H5-C1-C10=108.8136 H9-C1-C10= 28.019 C1-C10-H11=108.5205 C1-C10-C12=109.4319 H11-C10-C12=110.7639 C10-C12-H13=116.6716 C10-C12-C14=122.9489 H13-C12-C14=119.8892 C12-C14-H15=122.0632 C12-C14-H16=121.9369 H15-C14-H16=115.9993 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760067 1.217629 -0.211622 2 6 0 1.341071 -1.192576 -0.297094 3 1 0 1.720959 -2.095599 0.145817 4 1 0 0.816299 1.258658 -1.293137 5 1 0 1.232894 2.109187 0.183689 6 1 0 0.894042 -1.296226 -1.264778 7 6 0 1.425082 -0.027102 0.310311 8 1 0 1.873389 0.037761 1.287079 9 1 0 -1.233060 2.108904 -0.183586 10 6 0 -0.760225 1.217552 0.211616 11 1 0 -0.816487 1.258529 1.293264 12 6 0 -1.425096 -0.027263 -0.310349 13 1 0 -1.873416 0.037561 -1.287172 14 6 0 -1.340927 -1.192725 0.297078 15 1 0 -1.720585 -2.095595 -0.145581 16 1 0 -0.893864 -1.296262 1.264769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6082502 3.6001218 2.3078476 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7709300694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.676701893 A.U. after 10 cycles Convg = 0.8732D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.43D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001172399 0.001207968 0.001166830 2 6 0.003653325 -0.012819467 0.003214507 3 1 0.000000977 -0.001915586 -0.000590373 4 1 -0.000010889 0.000241604 0.000231974 5 1 -0.000253634 -0.000019946 0.000002811 6 1 0.000073026 -0.000770869 0.000432755 7 6 0.001596033 -0.002998874 0.000082284 8 1 -0.000527247 -0.000366201 -0.000214534 9 1 0.000188876 0.000036793 -0.000112458 10 6 0.001189160 -0.000502608 0.001798016 11 1 -0.000097521 -0.000144573 0.000326134 12 6 -0.001556396 0.002680270 -0.001413214 13 1 0.000587509 0.000238801 -0.000307164 14 6 -0.003524628 0.012725185 -0.003414996 15 1 -0.000050280 0.001527986 -0.001222992 16 1 -0.000095914 0.000879518 0.000020418 ------------------------------------------------------------------- Cartesian Forces: Max 0.012819467 RMS 0.002947523 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009558( 1) 3 H 2 -0.000522( 2) 1 -0.000561( 16) 4 H 1 -0.000077( 3) 2 -0.000477( 17) 3 -0.002085( 30) 0 5 H 1 -0.000124( 4) 2 0.000247( 18) 3 0.000270( 31) 0 6 H 2 -0.000155( 5) 1 0.000885( 19) 4 0.001530( 32) 0 7 C 2 -0.011449( 6) 1 -0.016827( 20) 4 0.001023( 33) 0 8 H 7 -0.000485( 7) 2 0.000491( 21) 1 0.000717( 34) 0 9 H 1 0.000048( 8) 7 -0.000076( 22) 2 0.000605( 35) 0 10 C 1 0.018056( 9) 7 0.077038( 23) 2 0.028551( 36) 0 11 H 10 -0.000169( 10) 1 -0.000343( 24) 7 -0.000550( 37) 0 12 C 10 0.006668( 11) 1 0.076871( 25) 7 -0.018699( 38) 0 13 H 12 -0.000522( 12) 10 -0.000369( 26) 1 -0.000794( 39) 0 14 C 12 -0.001086( 13) 10 0.021718( 27) 1 0.030788( 40) 0 15 H 14 -0.000289( 14) 12 -0.001129( 28) 10 -0.003193( 41) 0 16 H 14 -0.000159( 15) 12 0.000760( 29) 10 0.001349( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.077037550 RMS 0.019106159 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 52 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.28486 B2 0.00100 0.39265 B3 0.00150 -0.00009 0.37142 B4 0.00691 0.00028 0.00406 0.37157 B5 -0.00184 0.00327 0.00067 -0.00015 0.40328 B6 -0.18114 0.00371 0.00426 -0.00720 0.00882 B7 0.00012 0.00126 -0.00028 0.00119 -0.00014 B8 0.00082 0.00010 0.00043 0.00059 0.00010 B9 0.02862 0.00051 0.00575 0.00500 -0.00305 B10 0.00001 0.00004 -0.00092 0.00082 -0.00004 B11 -0.00528 0.00007 0.00018 -0.00066 0.00067 B12 -0.00007 -0.00005 0.00040 0.00008 0.00006 B13 0.00328 -0.00018 0.00035 -0.00008 0.00158 B14 0.00012 0.00012 0.00004 0.00003 0.00020 B15 0.00070 0.00020 -0.00004 -0.00001 -0.00009 A1 0.00883 0.00077 0.00094 0.00108 -0.02129 A2 0.00964 -0.00093 -0.00364 -0.01618 0.00222 A3 0.07964 0.00215 -0.00687 0.00072 -0.00016 A4 0.00007 -0.02267 0.00137 -0.00060 -0.00062 A5 0.42602 -0.03504 0.02891 -0.00787 0.03618 A6 -0.00663 -0.00181 -0.00398 0.00118 0.00528 A7 -0.00692 -0.00027 0.00305 0.00282 -0.00052 A8 0.07072 0.00163 -0.01160 -0.01220 -0.00743 A9 -0.00200 0.00014 0.00397 -0.00065 -0.00024 A10 0.02811 0.00196 -0.00313 0.00569 -0.01155 A11 0.00021 0.00014 0.00109 -0.00012 0.00004 A12 -0.00071 0.00057 -0.00004 0.00035 0.00081 A13 0.00016 -0.00005 0.00006 0.00003 -0.00011 A14 0.00030 -0.00023 -0.00023 0.00004 -0.00010 D1 -0.00348 0.00038 0.01377 0.00396 -0.00213 D2 0.00436 -0.00010 -0.01454 -0.00415 0.00040 D3 0.00981 0.00162 -0.00219 -0.00054 -0.00725 D4 -0.00508 -0.00211 -0.00758 0.01105 0.01032 D5 -0.00305 -0.00037 -0.00016 0.00057 0.00075 D6 -0.00011 -0.00006 -0.00063 -0.00003 -0.00016 D7 0.04507 0.00186 0.01332 -0.01422 -0.01465 D8 -0.00147 -0.00003 0.00064 0.00014 -0.00010 D9 -0.00065 0.00069 -0.00158 0.00062 -0.00451 D10 0.00045 0.00014 -0.00057 0.00025 -0.00050 D11 0.00081 0.00080 -0.00099 -0.00034 -0.00301 D12 -0.00044 -0.00015 0.00001 0.00038 -0.00059 D13 0.00061 0.00031 0.00010 0.00018 0.00024 B6 B7 B8 B9 B10 B6 0.85536 B7 0.01251 0.38674 B8 -0.00006 0.00037 0.22524 B9 -0.02959 0.00032 -0.10922 0.34023 B10 0.00054 0.00040 -0.00040 0.00912 0.37113 B11 0.00724 -0.00020 -0.00549 0.03977 0.00498 B12 -0.00012 -0.00005 0.00090 0.00035 -0.00028 B13 -0.00220 -0.00003 -0.00040 -0.00525 0.00139 B14 -0.00033 -0.00005 -0.00033 0.00128 -0.00009 B15 0.00103 0.00006 0.00006 -0.00310 0.00067 A1 0.02896 -0.00217 0.00009 -0.00043 0.00006 A2 0.02756 0.00451 0.00046 -0.01015 -0.00032 A3 -0.09255 -0.00109 0.00197 -0.03032 0.00005 A4 0.04072 0.00535 0.00011 0.00463 -0.00022 A5 -0.14364 0.05038 0.00012 0.01910 0.00166 A6 0.01380 0.00450 -0.00040 0.00019 -0.00100 A7 0.00145 -0.00112 0.63583 -0.19838 0.02532 A8 -0.06773 0.00254 -0.61816 0.32209 -0.03050 A9 0.00027 0.00091 0.00360 0.03103 -0.00300 A10 -0.03037 -0.00014 0.00677 0.17008 -0.00884 A11 0.00010 0.00001 0.00054 -0.00117 0.00392 A12 0.00129 0.00061 -0.00257 0.03991 -0.00479 A13 -0.00035 0.00024 -0.00002 0.00093 0.00069 A14 -0.00082 0.00029 0.00003 0.00364 0.00152 D1 0.00331 0.00039 0.00228 -0.02174 0.00048 D2 -0.00110 -0.00066 -0.00165 0.02263 -0.00047 D3 -0.01063 -0.00083 0.00100 0.00858 0.00013 D4 0.02205 0.00165 0.00008 -0.03289 -0.00463 D5 0.00156 0.00262 -0.00042 -0.00016 0.00067 D6 -0.00009 0.00041 -0.01935 0.01289 -0.02670 D7 -0.04660 -0.00076 0.01893 0.04330 0.02930 D8 0.00078 0.00003 0.00748 -0.02212 -0.00429 D9 0.01080 0.00013 -0.01270 -0.00524 -0.01451 D10 -0.00076 0.00008 -0.00013 0.00031 0.00064 D11 -0.00010 0.00054 -0.00046 0.05180 -0.00064 D12 0.00105 0.00006 0.00054 0.00186 -0.00150 D13 -0.00094 0.00035 0.00022 0.00795 -0.00177 B11 B12 B13 B14 B15 B11 0.31669 B12 0.00465 0.38662 B13 0.01720 0.00743 0.73095 B14 -0.00046 0.00126 0.00611 0.39338 B15 -0.00002 -0.00014 0.00537 0.00327 0.40325 A1 0.00012 0.00022 -0.00021 -0.00003 -0.00001 A2 -0.00017 -0.00019 -0.00100 -0.00007 -0.00004 A3 -0.00261 -0.00044 -0.00163 -0.00020 -0.00031 A4 0.00045 0.00032 -0.00075 -0.00020 -0.00009 A5 -0.00880 -0.00124 0.00579 -0.00058 0.00038 A6 0.00020 -0.00002 -0.00072 -0.00016 0.00003 A7 0.05284 0.00316 0.00639 0.00319 -0.00118 A8 -0.03331 -0.00419 -0.00745 -0.00142 -0.01047 A9 -0.02705 -0.00227 0.00318 0.00033 -0.00146 A10 0.00894 -0.00043 -0.01194 0.00053 -0.00903 A11 0.03544 -0.00405 -0.04245 0.00174 -0.00511 A12 0.06190 -0.02508 0.00486 0.00816 -0.01504 A13 0.00536 -0.00223 0.04018 0.00085 -0.02161 A14 -0.00127 0.00540 0.04167 -0.02272 -0.00014 D1 -0.00187 -0.00056 -0.00075 -0.00019 -0.00043 D2 0.00175 0.00061 0.00101 0.00010 0.00011 D3 0.00105 0.00039 -0.00094 0.00038 0.00029 D4 0.00477 -0.00073 0.00109 -0.00032 0.00040 D5 -0.00045 -0.00008 0.00049 -0.00012 0.00048 D6 0.04807 -0.00200 0.00991 0.00193 0.00040 D7 -0.05507 0.00250 -0.00909 -0.00106 -0.00436 D8 0.03471 0.00387 -0.00158 -0.00083 0.00182 D9 -0.00156 -0.00533 0.01738 0.00290 -0.00605 D10 0.00622 -0.00322 -0.00299 0.00060 -0.00141 D11 0.01991 0.00219 0.01141 0.00076 -0.01257 D12 0.00119 -0.00023 0.00017 0.00043 -0.00055 D13 0.00705 -0.00039 0.00097 0.00005 -0.00618 A1 A2 A3 A4 A5 A1 0.26965 A2 0.00075 0.27400 A3 0.00582 0.03342 0.27981 A4 0.11807 0.00119 -0.00091 0.27653 A5 -0.17339 0.19666 -0.07502 0.14729 2.49829 A6 -0.00344 -0.02004 0.00653 0.01813 -0.27364 A7 -0.00064 -0.00023 -0.00774 -0.00018 -0.01218 A8 0.00070 0.02783 0.07601 0.01312 0.02680 A9 0.00018 -0.00785 0.00634 -0.00045 -0.01146 A10 0.00010 0.00739 -0.02327 0.01563 -0.06626 A11 0.00012 -0.00092 0.00014 0.00030 -0.00299 A12 0.00104 -0.00098 -0.00251 0.00002 -0.00933 A13 0.00043 -0.00004 -0.00062 -0.00007 -0.00154 A14 -0.00019 -0.00002 -0.00010 -0.00051 0.00059 D1 0.00405 -0.07869 -0.00372 0.00617 -0.01711 D2 0.00133 0.07725 0.00127 0.00080 0.00415 D3 -0.00461 -0.00215 -0.00276 -0.00588 -0.00134 D4 0.00049 0.09270 -0.02680 -0.00098 0.11386 D5 -0.00507 -0.00072 0.00076 0.00091 0.00924 D6 -0.00010 -0.00215 0.00200 -0.00014 0.00373 D7 -0.00209 -0.02163 0.09370 0.01534 -0.07669 D8 -0.00004 0.00271 -0.00007 -0.00017 -0.00047 D9 -0.00276 0.00430 -0.00475 0.00164 0.00362 D10 -0.00043 0.00007 -0.00092 -0.00029 -0.00033 D11 -0.00066 0.00010 -0.00070 0.00323 -0.01605 D12 -0.00003 0.00024 -0.00184 0.00076 0.00111 D13 -0.00010 -0.00053 -0.00163 -0.00024 0.00331 A6 A7 A8 A9 A10 A6 0.29785 A7 0.00216 3.57594 A8 -0.00219 -3.61750 4.45156 A9 -0.00132 -0.07349 0.05371 0.27100 A10 -0.00016 -0.09888 0.49791 0.04826 0.78104 A11 0.00018 -0.00911 0.00751 -0.01302 -0.00932 A12 -0.00131 0.04702 0.04014 0.00795 0.05833 A13 0.00000 0.00644 -0.00672 0.00031 -0.00015 A14 -0.00026 -0.00349 0.01646 0.00013 0.01034 D1 0.00016 -0.00820 0.06528 0.00392 -0.01494 D2 0.00042 0.00672 -0.05641 -0.00415 0.01509 D3 0.00090 -0.00313 0.04484 0.00073 0.04058 D4 -0.01008 0.00017 -0.00953 -0.03320 -0.01701 D5 -0.00634 0.00036 -0.00951 0.00072 -0.00323 D6 -0.00183 -0.02658 0.03184 0.09009 -0.10689 D7 -0.00068 0.02593 0.15789 -0.06167 0.25045 D8 0.00057 -0.13739 0.14554 -0.01215 -0.06894 D9 0.00047 0.15628 -0.24492 0.07393 -0.08904 D10 0.00003 -0.00386 0.00685 -0.00488 0.00720 D11 -0.00024 -0.00897 0.18019 -0.00095 0.17322 D12 0.00030 -0.00536 0.00445 0.00247 0.01778 D13 0.00009 -0.00399 0.03766 0.00309 0.03931 A11 A12 A13 A14 D1 A11 0.29679 A12 0.15317 0.40442 A13 0.00323 0.02535 0.27209 A14 -0.01824 -0.01331 0.11927 0.27672 D1 -0.00148 -0.00061 -0.00026 0.00043 0.15481 D2 0.00131 0.00036 0.00034 -0.00002 -0.12665 D3 -0.00002 -0.00106 -0.00015 -0.00021 -0.00997 D4 0.00026 0.00174 0.00031 0.00030 -0.07636 D5 0.00010 -0.00088 0.00040 0.00027 0.01725 D6 -0.00667 0.03480 0.00642 0.00043 -0.00039 D7 0.00569 -0.02260 -0.00783 0.00095 0.07862 D8 0.01619 -0.00064 0.00037 0.00134 0.00148 D9 -0.02343 0.02843 0.00154 -0.00044 0.00071 D10 0.01337 0.01420 0.00022 0.00032 -0.00020 D11 -0.00786 0.05400 -0.00220 0.01223 0.00186 D12 0.00348 0.00057 -0.00362 -0.00043 -0.00080 D13 0.00468 0.01501 0.00052 0.00387 -0.00112 D2 D3 D4 D5 D6 D2 0.12622 D3 0.00002 0.13886 D4 0.05710 -0.13209 0.40796 D5 -0.00016 0.04889 -0.06921 0.09556 D6 0.00029 -0.00024 0.00069 0.00076 0.49978 D7 -0.07791 0.04446 -0.27215 -0.00274 -0.50347 D8 -0.00140 -0.00043 -0.00111 0.00000 0.15704 D9 -0.00063 0.01372 -0.01663 -0.00104 0.18058 D10 0.00025 -0.00071 0.00149 -0.00064 -0.00132 D11 -0.00140 0.01648 -0.01696 -0.00198 0.00256 D12 0.00119 -0.00029 0.00146 -0.00018 -0.00618 D13 0.00100 -0.00048 0.00112 0.00060 -0.00219 D7 D8 D9 D10 D11 D7 0.88512 D8 -0.15479 0.24092 D9 -0.15992 -0.12505 0.28590 D10 0.00301 0.00193 -0.00156 0.10272 D11 0.07696 0.00508 0.01494 -0.09693 0.22533 D12 0.00501 -0.00203 -0.00156 -0.03219 0.03248 D13 0.01437 -0.00097 0.01092 -0.04256 0.07948 D12 D13 D12 0.08958 D13 -0.01479 0.09965 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 105.34870 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.68788 0.00006 -0.00052 0.00153 0.00101 4.68889 B2 2.03173 -0.00086 0.00038 -0.00241 -0.00204 2.02969 B3 2.04800 -0.00013 0.00007 -0.00037 -0.00029 2.04770 B4 2.04816 0.00004 -0.00005 0.00019 0.00014 2.04830 B5 2.02385 0.00023 -0.00017 0.00075 0.00058 2.02444 B6 2.48865 0.00003 0.00002 0.00002 0.00004 2.48870 B7 2.03465 -0.00062 0.00030 -0.00174 -0.00143 2.03322 B8 4.12623 0.00012 0.00048 -0.00117 -0.00070 4.12554 B9 2.98219 -0.00006 0.00070 -0.00194 -0.00124 2.98095 B10 2.04825 -0.00022 0.00013 -0.00065 -0.00053 2.04772 B11 2.84344 0.00000 -0.00016 0.00050 0.00034 2.84377 B12 2.03475 -0.00065 0.00032 -0.00186 -0.00154 2.03321 B13 2.48867 0.00003 0.00003 -0.00001 0.00002 2.48869 B14 2.03113 -0.00061 0.00030 -0.00172 -0.00142 2.02971 B15 2.02387 0.00023 -0.00016 0.00073 0.00056 2.02443 A1 2.65642 0.00003 0.00000 0.00003 0.00003 2.65645 A2 1.56104 0.00001 0.00041 -0.00113 -0.00073 1.56031 A3 2.35973 -0.00001 0.00082 -0.00231 -0.00149 2.35824 A4 1.59820 -0.00002 0.00001 -0.00011 -0.00010 1.59810 A5 0.53399 -0.00001 0.00015 -0.00041 -0.00026 0.53373 A6 2.09243 -0.00001 0.00002 -0.00007 -0.00005 2.09238 A7 2.39890 0.00012 -0.00050 0.00144 0.00093 2.39983 A8 1.90997 -0.00004 -0.00040 0.00110 0.00070 1.91067 A9 1.89404 0.00001 -0.00012 0.00037 0.00025 1.89429 A10 1.90995 0.00003 -0.00040 0.00112 0.00072 1.91066 A11 2.03630 0.00002 0.00008 -0.00020 -0.00011 2.03619 A12 2.14586 0.00001 -0.00030 0.00080 0.00050 2.14636 A13 2.13040 0.00001 0.00005 -0.00012 -0.00007 2.13034 A14 2.12820 -0.00002 0.00004 -0.00017 -0.00012 2.12808 D1 2.76232 -0.00001 0.00160 -0.00437 -0.00278 2.75954 D2 0.74653 -0.00001 0.00062 -0.00163 -0.00101 0.74552 D3 -0.50232 -0.00003 0.00039 -0.00105 -0.00066 -0.50298 D4 2.52444 0.00001 -0.00125 0.00354 0.00229 2.52673 D5 2.99665 0.00001 -0.00165 0.00460 0.00295 2.99961 D6 1.40841 -0.00001 -0.00235 0.00667 0.00432 1.41273 D7 1.42014 0.00001 -0.00174 0.00494 0.00320 1.42334 D8 1.10998 0.00002 0.00085 -0.00246 -0.00161 1.10837 D9 -1.00141 0.00003 0.00096 -0.00284 -0.00188 -1.00328 D10 -1.58085 0.00000 -0.00014 0.00049 0.00034 -1.58050 D11 1.42014 0.00001 -0.00175 0.00496 0.00322 1.42336 D12 -3.01161 -0.00002 0.00154 -0.00429 -0.00275 -3.01436 D13 0.13537 -0.00002 0.00194 -0.00544 -0.00350 0.13187 Item Value Threshold Pt 42 Converged? Maximum Force 0.000863 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.004325 0.001800 NO RMS Displacement 0.001606 0.001200 NO Predicted change in energy=-6.092963D-06 Optimization stopped. -- Number of steps exceeded, NStep= 52 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4813 -DE/DX = 0.0096 ! ! B2 1.0741 -DE/DX = -0.0005 ! ! B3 1.0836 -DE/DX = -0.0001 ! ! B4 1.0839 -DE/DX = -0.0001 ! ! B5 1.0713 -DE/DX = -0.0002 ! ! B6 1.317 -DE/DX = -0.0114 ! ! B7 1.0759 -DE/DX = -0.0005 ! ! B8 2.1831 -DE/DX = 0.0 ! ! B9 1.5775 -DE/DX = 0.0181 ! ! B10 1.0836 -DE/DX = -0.0002 ! ! B11 1.5049 -DE/DX = 0.0067 ! ! B12 1.0759 -DE/DX = -0.0005 ! ! B13 1.317 -DE/DX = -0.0011 ! ! B14 1.0741 -DE/DX = -0.0003 ! ! B15 1.0713 -DE/DX = -0.0002 ! ! A1 152.2036 -DE/DX = -0.0006 ! ! A2 89.3994 -DE/DX = -0.0005 ! ! A3 135.1173 -DE/DX = 0.0002 ! ! A4 91.5646 -DE/DX = 0.0009 ! ! A5 30.5804 -DE/DX = -0.0168 ! ! A6 119.8843 -DE/DX = 0.0005 ! ! A7 137.5004 -DE/DX = -0.0001 ! ! A8 109.4735 -DE/DX = 0.077 ! ! A9 108.5346 -DE/DX = -0.0003 ! ! A10 109.473 -DE/DX = 0.0769 ! ! A11 116.6652 -DE/DX = -0.0004 ! ! A12 122.9775 -DE/DX = 0.0217 ! ! A13 122.0593 -DE/DX = -0.0011 ! ! A14 121.9299 -DE/DX = 0.0008 ! ! D1 158.11 -DE/DX = -0.0021 ! ! D2 42.7152 -DE/DX = 0.0003 ! ! D3 -28.8186 -DE/DX = 0.0015 ! ! D4 144.7707 -DE/DX = 0.001 ! ! D5 171.8647 -DE/DX = 0.0007 ! ! D6 80.9435 -DE/DX = 0.0006 ! ! D7 81.5514 -DE/DX = 0.0286 ! ! D8 63.5049 -DE/DX = -0.0006 ! ! D9 -57.4839 -DE/DX = -0.0187 ! ! D10 -90.5562 -DE/DX = -0.0008 ! ! D11 81.5524 -DE/DX = 0.0308 ! ! D12 -172.7104 -DE/DX = -0.0032 ! ! D13 7.5559 -DE/DX = 0.0013 ! ------------------------------------------------------------------------ ---------------------------------------------------------------------- Summary of reaction path following: (Int. Coord: Angstroms, and Degrees) ---------------------------------------------------------------------- ENERGY RX.COORD B1 B2 B3 1 -231.61932 0.00000 2.41213 1.07602 1.07426 2 -231.61962 0.09563 2.41233 1.07568 1.07479 3 -231.62012 0.19560 2.41298 1.07548 1.07517 4 -231.62086 0.29559 2.41336 1.07535 1.07555 5 -231.62182 0.39549 2.41419 1.07503 1.07601 6 -231.62298 0.49545 2.41487 1.07510 1.07633 7 -231.62431 0.59544 2.41581 1.07490 1.07678 8 -231.62580 0.69541 2.41699 1.07494 1.07713 9 -231.62742 0.79540 2.41823 1.07468 1.07760 10 -231.62914 0.89539 2.41961 1.07461 1.07800 11 -231.63095 0.99539 2.42122 1.07450 1.07841 12 -231.63283 1.09537 2.42288 1.07455 1.07874 13 -231.63475 1.19537 2.42465 1.07439 1.07916 14 -231.63671 1.29535 2.42659 1.07446 1.07948 15 -231.63867 1.39535 2.42859 1.07430 1.07988 16 -231.64076 1.49533 2.43084 1.07439 1.08018 17 -231.64275 1.59530 2.43304 1.07410 1.08059 18 -231.64471 1.69529 2.43526 1.07423 1.08084 19 -231.64660 1.79528 2.43758 1.07405 1.08116 20 -231.64844 1.89526 2.43986 1.07421 1.08137 21 -231.65024 1.99524 2.44222 1.07399 1.08165 22 -231.65197 2.09522 2.44452 1.07421 1.08182 23 -231.65365 2.19517 2.44688 1.07392 1.08208 24 -231.65526 2.29515 2.44916 1.07423 1.08219 25 -231.65681 2.39513 2.45144 1.07418 1.08237 26 -231.65830 2.49512 2.45365 1.07425 1.08250 27 -231.65971 2.59508 2.45582 1.07400 1.08267 28 -231.66107 2.69506 2.45791 1.07423 1.08276 29 -231.66236 2.79504 2.45995 1.07418 1.08287 30 -231.66359 2.89502 2.46189 1.07418 1.08296 31 -231.66476 2.99500 2.46374 1.07418 1.08304 32 -231.66589 3.09499 2.46549 1.07417 1.08311 33 -231.66696 3.19498 2.46709 1.07416 1.08317 34 -231.66799 3.29497 2.46862 1.07416 1.08322 35 -231.66897 3.39496 2.47008 1.07411 1.08325 36 -231.66992 3.49490 2.47142 1.07432 1.08337 37 -231.67085 3.59489 2.47284 1.07350 1.08319 38 -231.67182 3.69487 2.47415 1.07361 1.08325 39 -231.67257 3.79482 2.47533 1.07406 1.08341 40 -231.67347 3.89481 2.47670 1.07410 1.08346 41 -231.67473 3.99480 2.47826 1.07328 1.08335 42 -231.67577 4.09470 2.47960 1.07444 1.08359 B4 B5 B6 B7 B8 1 1.07602 1.07425 1.38919 1.07585 2.45716 2 1.07633 1.07373 1.38202 1.07585 2.44612 3 1.07655 1.07342 1.37765 1.07583 2.43904 4 1.07684 1.07311 1.37312 1.07585 2.43186 5 1.07699 1.07290 1.36900 1.07569 2.42417 6 1.07742 1.07255 1.36476 1.07587 2.41721 7 1.07766 1.07234 1.36080 1.07579 2.40952 8 1.07806 1.07204 1.35714 1.07591 2.40209 9 1.07825 1.07191 1.35356 1.07576 2.39397 10 1.07858 1.07169 1.35020 1.07576 2.38602 11 1.07886 1.07154 1.34720 1.07572 2.37771 12 1.07923 1.07130 1.34430 1.07581 2.36954 13 1.07948 1.07120 1.34158 1.07571 2.36090 14 1.07984 1.07099 1.33919 1.07579 2.35233 15 1.08007 1.07094 1.33684 1.07569 2.34325 16 1.08043 1.07074 1.33474 1.07578 2.33388 17 1.08058 1.07083 1.33274 1.07558 2.32433 18 1.08092 1.07062 1.33100 1.07568 2.31532 19 1.08108 1.07070 1.32956 1.07556 2.30598 20 1.08140 1.07049 1.32813 1.07568 2.29710 21 1.08153 1.07062 1.32696 1.07553 2.28787 22 1.08183 1.07039 1.32579 1.07569 2.27920 23 1.08191 1.07062 1.32485 1.07550 2.27027 24 1.08221 1.07033 1.32390 1.07571 2.26209 25 1.08236 1.07035 1.32308 1.07568 2.25388 26 1.08253 1.07029 1.32240 1.07573 2.24627 27 1.08260 1.07054 1.32174 1.07559 2.23892 28 1.08279 1.07033 1.32114 1.07573 2.23214 29 1.08290 1.07039 1.32062 1.07571 2.22572 30 1.08301 1.07041 1.32016 1.07572 2.21990 31 1.08310 1.07044 1.31975 1.07573 2.21465 32 1.08319 1.07048 1.31938 1.07574 2.20999 33 1.08327 1.07053 1.31907 1.07574 2.20618 34 1.08334 1.07056 1.31876 1.07576 2.20274 35 1.08341 1.07067 1.31852 1.07573 2.19976 36 1.08344 1.07045 1.31824 1.07593 2.19703 37 1.08358 1.07155 1.31805 1.07529 2.19484 38 1.08363 1.07143 1.31786 1.07539 2.19258 39 1.08364 1.07096 1.31767 1.07577 2.19055 40 1.08370 1.07097 1.31747 1.07583 2.18859 41 1.08381 1.07119 1.31737 1.07526 2.18685 42 1.08382 1.07108 1.31711 1.07613 2.18497 B9 B10 B11 B12 B13 1 2.02075 1.07426 1.38924 1.07585 1.38919 2 1.99844 1.07479 1.39658 1.07585 1.38202 3 1.98381 1.07516 1.40152 1.07583 1.37765 4 1.96920 1.07556 1.40636 1.07585 1.37312 5 1.95457 1.07597 1.41127 1.07569 1.36899 6 1.93989 1.07635 1.41607 1.07587 1.36476 7 1.92517 1.07678 1.42089 1.07579 1.36080 8 1.91039 1.07715 1.42559 1.07592 1.35714 9 1.89562 1.07761 1.43031 1.07576 1.35356 10 1.88081 1.07800 1.43490 1.07576 1.35020 11 1.86599 1.07842 1.43936 1.07571 1.34720 12 1.85118 1.07873 1.44371 1.07582 1.34430 13 1.83640 1.07917 1.44801 1.07571 1.34158 14 1.82169 1.07946 1.45208 1.07581 1.33919 15 1.80685 1.07988 1.45618 1.07569 1.33685 16 1.79147 1.08015 1.46020 1.07579 1.33474 17 1.77675 1.08064 1.46407 1.07556 1.33275 18 1.76241 1.08084 1.46765 1.07568 1.33100 19 1.74857 1.08122 1.47098 1.07553 1.32957 20 1.73489 1.08137 1.47421 1.07568 1.32813 21 1.72171 1.08173 1.47720 1.07550 1.32697 22 1.70874 1.08181 1.48009 1.07569 1.32579 23 1.69644 1.08217 1.48273 1.07545 1.32486 24 1.68440 1.08218 1.48525 1.07571 1.32390 25 1.67295 1.08237 1.48759 1.07568 1.32308 26 1.66245 1.08248 1.48963 1.07574 1.32240 27 1.65260 1.08273 1.49153 1.07556 1.32174 28 1.64315 1.08275 1.49330 1.07574 1.32114 29 1.63449 1.08287 1.49488 1.07571 1.32062 30 1.62666 1.08296 1.49626 1.07572 1.32016 31 1.61963 1.08304 1.49747 1.07573 1.31975 32 1.61339 1.08311 1.49851 1.07574 1.31938 33 1.60829 1.08317 1.49934 1.07574 1.31907 34 1.60366 1.08323 1.50011 1.07576 1.31876 35 1.59962 1.08325 1.50076 1.07573 1.31852 36 1.59604 1.08340 1.50136 1.07594 1.31824 37 1.59264 1.08309 1.50195 1.07525 1.31805 38 1.58964 1.08317 1.50246 1.07535 1.31786 39 1.58713 1.08340 1.50288 1.07576 1.31766 40 1.58451 1.08346 1.50335 1.07583 1.31747 41 1.58206 1.08326 1.50386 1.07519 1.31735 42 1.57981 1.08364 1.50431 1.07615 1.31711 B14 B15 A1 A2 A3 1 1.07602 1.07426 148.72476 93.83629 148.72121 2 1.07568 1.07373 149.21182 93.79607 148.20522 3 1.07548 1.07342 149.48243 93.73689 147.82860 4 1.07535 1.07311 149.77180 93.70379 147.47038 5 1.07501 1.07288 150.00144 93.62803 147.06709 6 1.07511 1.07256 150.25182 93.57582 146.68741 7 1.07490 1.07234 150.47165 93.50531 146.28979 8 1.07496 1.07206 150.65572 93.41833 145.87735 9 1.07467 1.07190 150.83790 93.33273 145.46880 10 1.07461 1.07170 150.99756 93.23810 145.05493 11 1.07450 1.07154 151.12744 93.13207 144.63705 12 1.07455 1.07131 151.24988 93.02679 144.22525 13 1.07439 1.07120 151.36018 92.91551 143.81170 14 1.07447 1.07101 151.44530 92.79591 143.40195 15 1.07430 1.07094 151.53051 92.67543 142.99153 16 1.07440 1.07076 151.59741 92.54243 142.57060 17 1.07409 1.07081 151.66219 92.41517 142.16874 18 1.07423 1.07062 151.71403 92.28637 141.78172 19 1.07404 1.07067 151.75357 92.15615 141.41165 20 1.07421 1.07049 151.79327 92.02747 141.04727 21 1.07399 1.07060 151.82580 91.89758 140.69762 22 1.07421 1.07039 151.85815 91.76921 140.35370 23 1.07391 1.07059 151.88692 91.64125 140.02574 24 1.07422 1.07033 151.91532 91.51479 139.70358 25 1.07418 1.07035 151.94302 91.38967 139.39263 26 1.07425 1.07030 151.96823 91.26695 139.09974 27 1.07400 1.07051 151.99667 91.14821 138.81550 28 1.07423 1.07033 152.02123 91.02898 138.53787 29 1.07417 1.07039 152.04660 90.91307 138.27196 30 1.07418 1.07041 152.07084 90.80013 138.01779 31 1.07418 1.07044 152.09397 90.69040 137.77461 32 1.07417 1.07048 152.11537 90.58384 137.54177 33 1.07416 1.07053 152.13380 90.48191 137.32337 34 1.07416 1.07056 152.15068 90.38180 137.11036 35 1.07412 1.07067 152.16478 90.28424 136.90522 36 1.07428 1.07046 152.17671 90.18892 136.70828 37 1.07365 1.07151 152.19242 90.09601 136.50680 38 1.07373 1.07140 152.19968 89.99912 136.30849 39 1.07407 1.07095 152.20295 89.90590 136.12298 40 1.07410 1.07097 152.20748 89.79877 135.90627 41 1.07356 1.07120 152.20801 89.67580 135.65602 42 1.07432 1.07108 152.20603 89.54976 135.41202 A4 A5 A6 A7 A8 1 93.83415 29.75466 118.19496 127.33100 101.85228 2 93.84997 29.92410 118.33847 127.77558 102.22204 3 93.82702 30.02872 118.43086 128.05333 102.45660 4 93.83048 30.13465 118.52422 128.34243 102.69443 5 93.78617 30.23689 118.61268 128.61384 102.92960 6 93.76841 30.33689 118.70233 128.91290 103.16412 7 93.72881 30.43301 118.78740 129.19356 103.39990 8 93.67015 30.52301 118.86709 129.48986 103.63298 9 93.61232 30.61047 118.94543 129.76906 103.86876 10 93.54369 30.69304 119.01929 130.06107 104.10298 11 93.46077 30.76764 119.08632 130.35353 104.33705 12 93.37986 30.83779 119.15245 130.65646 104.56959 13 93.29036 30.90444 119.21408 130.94992 104.80321 14 93.19170 30.96237 119.26945 131.25680 105.03404 15 93.09247 31.01825 119.32467 131.55840 105.26852 16 92.98191 31.06700 119.37616 131.88727 105.50983 17 92.87597 31.11126 119.42489 132.18907 105.74275 18 92.77031 31.14821 119.46957 132.50250 105.96781 19 92.66314 31.17484 119.50843 132.80121 106.18622 20 92.56083 31.19953 119.54829 133.10854 106.40064 21 92.45800 31.21413 119.58246 133.39990 106.60912 22 92.36097 31.22693 119.61822 133.69994 106.81247 23 92.26542 31.22950 119.64807 133.97737 107.00772 24 92.17694 31.23063 119.68014 134.26489 107.19677 25 92.09128 31.22515 119.70847 134.53435 107.37852 26 92.01470 31.21096 119.73385 134.78910 107.54610 27 91.94409 31.19250 119.75785 135.02529 107.70596 28 91.87821 31.17185 119.78091 135.26218 107.85902 29 91.81844 31.14601 119.80077 135.47912 108.00206 30 91.76675 31.11611 119.81872 135.68089 108.13439 31 91.72254 31.08276 119.83446 135.86633 108.25661 32 91.68554 31.04673 119.84805 136.03610 108.36935 33 91.65861 31.00765 119.85842 136.18357 108.46920 34 91.63507 30.96874 119.86816 136.32253 108.56551 35 91.61566 30.92900 119.87398 136.45199 108.65606 36 91.60334 30.89009 119.88227 136.57051 108.74399 37 91.58367 30.85039 119.88251 136.69846 108.82937 38 91.57513 30.81070 119.88579 136.81380 108.91658 39 91.57233 30.77257 119.88912 136.91721 109.00006 40 91.56816 30.72824 119.88963 137.04085 109.09742 41 91.56283 30.67961 119.88660 137.18578 109.21158 42 91.56703 30.63327 119.88759 137.32542 109.32959 A9 A10 A11 A12 A13 1 96.43591 101.85224 118.19250 120.49164 119.00726 2 97.38273 102.22211 118.05042 120.49528 119.36792 3 97.98026 102.45705 117.96357 120.50612 119.58210 4 98.58084 102.69407 117.87273 120.51353 119.80514 5 99.16139 102.92874 117.79313 120.52314 119.99448 6 99.73947 103.16496 117.71099 120.53317 120.19911 7 100.30080 103.39936 117.63457 120.54682 120.38686 8 100.83989 103.63461 117.56904 120.56150 120.55560 9 101.36917 103.86810 117.50151 120.58039 120.72408 10 101.88122 104.10254 117.44194 120.60004 120.87989 11 102.36332 104.33634 117.39121 120.62369 121.01878 12 102.83046 104.56988 117.34198 120.64958 121.15350 13 103.28377 104.80243 117.29699 120.67795 121.27991 14 103.70533 105.03449 117.26165 120.70917 121.38963 15 104.12154 105.26781 117.22452 120.74439 121.49941 16 104.52181 105.51025 117.19515 120.78479 121.59700 17 104.89795 105.74122 117.16395 120.82847 121.69109 18 105.24499 105.96737 117.14013 120.87305 121.77172 19 105.55164 106.18480 117.12029 120.92487 121.83929 20 105.85342 106.40031 117.10066 120.97721 121.90466 21 106.11913 106.60764 117.08388 121.03796 121.95910 22 106.38077 106.81224 117.06714 121.09897 122.01087 23 106.60682 107.00604 117.05226 121.16915 122.05297 24 106.83031 107.19662 117.03722 121.23900 122.09197 25 107.03137 107.37818 117.02284 121.31483 122.12513 26 107.20382 107.54607 117.00936 121.39684 122.14818 27 107.36406 107.70485 116.99334 121.48383 122.17072 28 107.51564 107.85873 116.97926 121.57030 122.18635 29 107.64893 108.00165 116.96445 121.66102 122.19800 30 107.76690 108.13405 116.94895 121.75400 122.20461 31 107.87079 108.25628 116.93268 121.84865 122.20698 32 107.96218 108.36903 116.91572 121.94395 122.20546 33 108.03667 108.46887 116.89776 122.03914 122.19885 34 108.10674 108.56504 116.87915 122.13264 122.19185 35 108.16666 108.65583 116.86144 122.22380 122.18153 36 108.22125 108.74294 116.83952 122.31378 122.17103 37 108.27651 108.83035 116.82606 122.40004 122.16346 38 108.32410 108.91695 116.80623 122.48740 122.14889 39 108.36266 108.99938 116.78279 122.57145 122.13301 40 108.40521 109.09668 116.75715 122.66683 122.11682 41 108.45040 109.21144 116.73215 122.76672 122.09665 42 108.48964 109.32877 116.69913 122.86788 122.07871 A14 D1 D2 D3 D4 1 118.88009 152.89424 -0.00419 -0.00715 149.10038 2 119.30064 153.85272 3.72527 -1.83794 148.19569 3 119.54288 154.51218 6.13477 -3.02113 147.64264 4 119.80479 155.16785 8.53789 -4.20440 147.07814 5 120.02623 155.87429 10.89623 -5.37013 146.55088 6 120.26187 156.55045 13.23845 -6.52950 146.02122 7 120.47490 157.24057 15.53714 -7.67173 145.51536 8 120.66257 157.93468 17.75979 -8.78443 145.04300 9 120.84628 158.61540 19.95342 -9.88659 144.57859 10 121.01274 159.28673 22.07997 -10.96340 144.13881 11 121.15372 159.93539 24.09742 -11.99880 143.73719 12 121.28797 160.55392 26.04580 -13.00990 143.35376 13 121.40952 161.15946 27.94452 -14.00282 142.98720 14 121.50785 161.71913 29.70542 -14.94546 142.66312 15 121.60353 162.26315 31.44580 -15.88617 142.34597 16 121.68093 162.76782 33.10396 -16.81302 142.06194 17 121.75194 163.23517 34.66558 -17.69506 141.79764 18 121.80937 163.63901 36.08166 -18.52285 141.57239 19 121.84795 163.96080 37.31581 -19.28569 141.39712 20 121.88756 164.25641 38.50842 -20.03659 141.23234 21 121.91104 164.46737 39.53131 -20.73206 141.11607 22 121.93682 164.65076 40.51178 -21.41575 141.01106 23 121.94853 164.74362 41.31962 -22.04436 140.95618 24 121.96418 164.80874 42.08712 -22.66201 140.91234 25 121.97251 164.81064 42.73978 -23.24354 140.90254 26 121.97547 164.71927 43.22706 -23.77283 140.94209 27 121.97817 164.58080 43.64276 -24.28031 141.00235 28 121.98022 164.41241 44.00084 -24.76705 141.08118 29 121.97909 164.18654 44.25847 -25.21916 141.19026 30 121.97753 163.90957 44.42652 -25.63818 141.32668 31 121.97550 163.58729 44.51413 -26.02517 141.48741 32 121.97338 163.22727 44.53225 -26.38131 141.66919 33 121.97125 162.82057 44.46047 -26.69296 141.87807 34 121.96979 162.41090 44.37617 -26.98789 142.09078 35 121.96622 161.98796 44.24914 -27.25317 142.31719 36 121.96674 161.56113 44.11108 -27.49951 142.54514 37 121.95947 161.13466 43.96069 -27.73607 142.78218 38 121.95856 160.69559 43.79213 -27.95247 143.03499 39 121.95736 160.26557 43.61036 -28.13755 143.28539 40 121.95263 159.76591 43.39204 -28.33429 143.58518 41 121.94557 159.20661 43.14386 -28.51960 143.94852 42 121.94162 158.68781 42.93366 -28.67719 144.31498 D5 D6 D7 D8 D9 1 159.67623 67.30662 68.45931 66.37308 -54.97851 2 159.66334 67.51880 68.74656 66.38213 -54.90648 3 159.69591 67.67118 68.94629 66.37616 -54.86372 4 159.71170 67.81644 69.14217 66.37742 -54.82174 5 159.75132 67.97271 69.34828 66.36507 -54.78963 6 159.79335 68.12826 69.55336 66.36103 -54.75698 7 159.85052 68.29116 69.76380 66.34800 -54.72858 8 159.92967 68.46280 69.98220 66.33147 -54.71071 9 160.01385 68.63732 70.20075 66.31140 -54.69071 10 160.11302 68.81796 70.42451 66.28968 -54.67826 11 160.23474 69.00879 70.65487 66.26256 -54.67386 12 160.36788 69.20415 70.88823 66.23618 -54.67283 13 160.51010 69.40452 71.12402 66.20544 -54.67454 14 160.67631 69.61570 71.36745 66.17247 -54.68633 15 160.85168 69.83353 71.61519 66.13683 -54.69768 16 161.06232 70.07441 71.88338 66.09738 -54.72031 17 161.27143 70.31003 72.14225 66.05720 -54.73957 18 161.49858 70.55301 72.40590 66.01706 -54.76778 19 161.75170 70.80896 72.67517 65.97234 -54.80153 20 162.01264 71.06909 72.94854 65.92924 -54.83800 21 162.30291 71.34635 73.23125 65.88067 -54.87998 22 162.60199 71.62871 73.51918 65.83378 -54.92513 23 162.93208 71.93060 73.81794 65.78043 -54.97581 24 163.27090 72.23792 74.12274 65.72906 -55.03001 25 163.63106 72.55992 74.43608 65.67281 -55.08844 26 164.02207 72.90331 74.76401 65.61220 -55.15482 27 164.42671 73.25790 75.09842 65.54725 -55.22342 28 164.84043 73.61979 75.43878 65.48146 -55.29685 29 165.27020 73.99552 75.78697 65.41048 -55.37515 30 165.71280 74.38355 76.14255 65.33528 -55.45873 31 166.16475 74.78248 76.50397 65.25533 -55.54755 32 166.62225 75.19065 76.86967 65.17047 -55.64171 33 167.08313 75.61042 77.23961 65.07805 -55.74387 34 167.53615 76.03178 77.60746 64.98087 -55.84963 35 167.98433 76.45814 77.97479 64.87855 -55.96263 36 168.42164 76.88411 78.33770 64.77217 -56.07591 37 168.86114 77.32377 78.70925 64.65801 -56.20847 38 169.30382 77.78201 79.09029 64.53340 -56.34536 39 169.72173 78.22856 79.45583 64.40781 -56.47984 40 170.20318 78.76448 79.88828 64.25035 -56.65292 41 170.74508 79.42291 80.40418 64.03881 -56.89273 42 171.26494 80.09240 80.91772 63.81347 -57.13842 D10 D11 D12 D13 1 -91.21738 68.45930-177.74907 35.80526 2 -90.97363 68.74649-176.67799 34.85390 3 -90.84094 68.94599-176.00607 34.18647 4 -90.69856 69.14209-175.32232 33.53705 5 -90.56498 69.34755-174.64713 32.84995 6 -90.43476 69.55383-173.98684 32.17499 7 -90.31348 69.76384-173.33909 31.48292 8 -90.20018 69.98334-172.71629 30.77552 9 -90.09436 70.20097-172.10604 30.06889 10 -89.99389 70.42488-171.51767 29.35644 11 -89.90572 70.65512-170.96671 28.63775 12 -89.82461 70.88926-170.44318 27.92336 13 -89.74917 71.12464-169.93556 27.20642 14 -89.68474 71.36872-169.47632 26.49090 15 -89.62655 71.61598-169.02953 25.76840 16 -89.57842 71.88478-168.62153 25.01700 17 -89.53950 72.14264-168.24369 24.29403 18 -89.50929 72.40681-167.91915 23.58577 19 -89.49776 72.67555-167.66414 22.89007 20 -89.48859 72.94951-167.42845 22.19685 21 -89.49803 73.23157-167.26269 21.50808 22 -89.50954 73.52018-167.11736 20.82092 23 -89.54026 73.81813-167.04615 20.13674 24 -89.57196 74.12377-166.99520 19.45386 25 -89.61595 74.43705-166.99575 18.77219 26 -89.67396 74.76509-167.07121 18.09372 27 -89.73946 75.09900-167.18350 17.41678 28 -89.80616 75.43981-167.32017 16.74283 29 -89.88061 75.78793-167.50358 16.07399 30 -89.95956 76.14350-167.72837 15.41253 31 -90.04133 76.50487-167.98997 14.76070 32 -90.12376 76.87053-168.28259 14.12103 33 -90.20461 77.24040-168.61410 13.50274 34 -90.27978 77.60833-168.94926 12.89996 35 -90.34984 77.97579-169.29831 12.31639 36 -90.41502 78.33833-169.65043 11.75417 37 -90.46983 78.71152-170.00880 11.19171 38 -90.52090 79.09252-170.38235 10.63528 39 -90.56423 79.45723-170.74777 10.11964 40 -90.60132 79.88952-171.17746 9.53176 41 -90.61214 80.40590-171.67438 8.88219 42 -90.60606 80.91850-172.15177 8.26267 ---------------------------------------------------------------------- Total number of gradient calculations: 96 Total number of points: 41 Average number of gradient calculations: 2.34146 ---------------------------------------------------------------------- IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 2.481253( 1) 3 3 H 2 1.074067( 2) 1 152.204( 16) 4 4 H 1 1.083596( 3) 2 89.399( 17) 3 158.110( 30) 0 5 5 H 1 1.083916( 4) 2 135.117( 18) 3 42.715( 31) 0 6 6 H 2 1.071285( 5) 1 91.565( 19) 4 -28.819( 32) 0 7 7 C 2 1.316961( 6) 1 30.580( 20) 4 144.771( 33) 0 8 8 H 7 1.075931( 7) 2 119.884( 21) 1 171.865( 34) 0 9 9 H 1 2.183140( 8) 7 137.500( 22) 2 80.943( 35) 0 10 10 C 1 1.577451( 9) 7 109.473( 23) 2 81.551( 36) 0 11 11 H 10 1.083607( 10) 1 108.535( 24) 7 63.505( 37) 0 12 12 C 10 1.504860( 11) 1 109.473( 25) 7 -57.484( 38) 0 13 13 H 12 1.075930( 12) 10 116.665( 26) 1 -90.556( 39) 0 14 14 C 12 1.316958( 13) 10 122.977( 27) 1 81.552( 40) 0 15 15 H 14 1.074077( 14) 12 122.059( 28) 10 -172.710( 41) 0 16 16 H 14 1.071285( 15) 12 121.930( 29) 10 7.556( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.481253 3 1 0 0.500871 0.000000 3.431383 4 1 0 -1.005415 -0.403971 0.011358 5 1 0 0.561979 -0.518855 -0.768012 6 1 0 -1.063065 0.129184 2.510504 7 6 0 0.651923 -0.154580 1.347460 8 1 0 1.721342 -0.272484 1.355755 9 1 0 -0.563533 1.630517 -1.337888 10 6 0 -0.078791 1.530546 -0.373593 11 1 0 0.930115 1.915624 -0.463186 12 6 0 -0.838474 2.269292 0.694929 13 1 0 -1.902185 2.356222 0.558594 14 6 0 -0.287419 2.662024 1.824743 15 1 0 -0.866193 3.085174 2.624495 16 1 0 0.766581 2.582010 1.998910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.481253 0.000000 3 H 3.467746 1.074067 0.000000 4 H 1.083596 2.697116 3.758812 0.000000 5 H 1.083916 3.338076 4.231768 1.754235 0.000000 6 H 2.729363 1.071285 1.819507 2.556034 3.716098 7 C 1.504841 1.316961 2.095101 2.143393 2.148489 8 H 2.208017 2.074611 2.423227 3.043009 2.432120 9 H 2.183140 4.190704 5.151456 2.480900 2.492256 10 C 1.577451 3.240204 4.142031 2.179260 2.183163 11 H 2.179282 3.633793 4.361368 3.058102 2.480954 12 C 2.517072 3.007271 3.798910 2.764321 3.446046 13 H 3.079304 3.587019 4.424859 2.953358 4.012238 14 C 3.240164 2.756807 3.207657 3.633759 4.190685 15 H 4.142049 3.207664 3.469616 4.361422 5.151486 16 H 3.354112 2.736253 2.964685 4.000802 4.160900 6 7 8 9 10 6 H 0.000000 7 C 2.091501 0.000000 8 H 3.041004 1.075931 0.000000 9 H 4.160968 3.446013 4.012205 0.000000 10 C 3.354195 2.517065 3.079293 1.083898 0.000000 11 H 4.000871 2.764340 2.953372 1.754245 1.083607 12 C 2.815460 2.919287 3.667421 2.148481 1.504860 13 H 3.077949 3.667411 4.547033 2.432135 2.208049 14 C 2.736270 3.007228 3.586977 3.338035 2.481219 15 H 2.964731 3.798882 4.424806 4.231798 3.467766 16 H 3.102529 2.815397 3.077882 3.716015 2.729286 11 12 13 14 15 11 H 0.000000 12 C 2.143412 0.000000 13 H 3.043038 1.075930 0.000000 14 C 2.697057 1.316958 2.074636 0.000000 15 H 3.758769 2.095151 2.423344 1.074077 0.000000 16 H 2.555921 2.091497 3.041019 1.071285 1.819473 16 16 H 0.000000 Interatomic angles: C1-C2-H3=152.2036 C2-C1-H4= 89.3994 C2-C1-H5=135.1173 H4-C1-H5=108.0613 C1-C2-H6= 91.5646 H3-C2-H6=116.0146 C1-C2-C7= 30.5804 H3-C2-C7=122.0549 H6-C2-C7=121.9301 C2-C7-H8=119.8843 C2-C1-H9=127.7942 H4-C1-H9= 92.5995 H5-C1-H9= 93.2749 C2-C1-C10=103.6997 H4-C1-C10=108.5334 H5-C1-C10=108.8166 H9-C1-C10= 28.0313 C1-C10-H11=108.5346 C1-C10-C12=109.473 H11-C10-C12=110.7489 C10-C12-H13=116.6652 C10-C12-C14=122.9775 H13-C12-C14=119.887 C12-C14-H15=122.0593 C12-C14-H16=121.9299 H15-C14-H16=116.0104 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759787 1.217037 0.211496 2 6 0 -1.346147 -1.192432 0.296703 3 1 0 -1.728797 -2.093384 -0.145433 4 1 0 -0.816307 1.257336 1.292866 5 1 0 -1.232513 2.109013 -0.183196 6 1 0 -0.898747 -1.297209 1.264435 7 6 0 -1.426072 -0.026907 -0.311204 8 1 0 -1.873985 0.039037 -1.287243 9 1 0 1.232666 2.108907 0.183181 10 6 0 0.759890 1.216978 -0.211510 11 1 0 0.816435 1.257238 -1.292891 12 6 0 1.426085 -0.027015 0.311240 13 1 0 1.873990 0.038897 1.287285 14 6 0 1.346036 -1.192508 -0.296705 15 1 0 1.728615 -2.093558 0.145314 16 1 0 0.898613 -1.297203 -1.264436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6108146 3.5882855 2.3036975 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16638 -11.16627 -11.16026 -11.16014 -11.15254 Alpha occ. eigenvalues -- -11.15191 -1.10161 -1.03638 -0.97421 -0.86321 Alpha occ. eigenvalues -- -0.75720 -0.74664 -0.65541 -0.63454 -0.60034 Alpha occ. eigenvalues -- -0.57559 -0.55002 -0.51931 -0.51242 -0.46717 Alpha occ. eigenvalues -- -0.46350 -0.36879 -0.33011 Alpha virt. eigenvalues -- 0.17898 0.20095 0.28945 0.29239 0.31999 Alpha virt. eigenvalues -- 0.32317 0.33303 0.36418 0.36812 0.37513 Alpha virt. eigenvalues -- 0.38456 0.39332 0.44439 0.50387 0.53011 Alpha virt. eigenvalues -- 0.58601 0.59325 0.86954 0.87893 0.92361 Alpha virt. eigenvalues -- 0.95169 0.97706 1.02732 1.04325 1.04505 Alpha virt. eigenvalues -- 1.07609 1.07652 1.11577 1.14319 1.18589 Alpha virt. eigenvalues -- 1.20202 1.26099 1.29757 1.32651 1.34152 Alpha virt. eigenvalues -- 1.35285 1.37738 1.39922 1.40988 1.45244 Alpha virt. eigenvalues -- 1.45985 1.50071 1.60118 1.61893 1.68972 Alpha virt. eigenvalues -- 1.76102 1.91674 1.98198 2.17367 2.36432 Alpha virt. eigenvalues -- 2.57297 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449025 -0.092778 0.002653 0.391512 0.387966 -0.001915 2 C -0.092778 5.221708 0.394462 0.000433 0.002862 0.401746 3 H 0.002653 0.394462 0.472457 0.000013 -0.000053 -0.022384 4 H 0.391512 0.000433 0.000013 0.496251 -0.023420 0.001736 5 H 0.387966 0.002862 -0.000053 -0.023420 0.497015 0.000023 6 H -0.001915 0.401746 -0.022384 0.001736 0.000023 0.462159 7 C 0.287257 0.539104 -0.050395 -0.047541 -0.041375 -0.053802 8 H -0.037505 -0.042753 -0.002233 0.002039 -0.002072 0.002275 9 H -0.038844 -0.000031 0.000001 -0.001532 -0.000924 -0.000006 10 C 0.241803 -0.001586 -0.000055 -0.042151 -0.038839 0.000035 11 H -0.042144 0.000330 0.000000 0.002775 -0.001533 0.000026 12 C -0.096241 -0.012541 0.000181 -0.001526 0.003784 -0.000466 13 H 0.001267 -0.000010 0.000000 0.000601 -0.000042 0.000150 14 C -0.001586 -0.024481 0.000906 0.000330 -0.000031 -0.000849 15 H -0.000055 0.000906 -0.000021 0.000000 0.000001 0.000096 16 H 0.000035 -0.000850 0.000096 0.000026 -0.000006 0.000177 7 8 9 10 11 12 1 C 0.287257 -0.037505 -0.038844 0.241803 -0.042144 -0.096241 2 C 0.539104 -0.042753 -0.000031 -0.001586 0.000330 -0.012541 3 H -0.050395 -0.002233 0.000001 -0.000055 0.000000 0.000181 4 H -0.047541 0.002039 -0.001532 -0.042151 0.002775 -0.001526 5 H -0.041375 -0.002072 -0.000924 -0.038839 -0.001533 0.003784 6 H -0.053802 0.002275 -0.000006 0.000035 0.000026 -0.000466 7 C 5.316292 0.403550 0.003784 -0.096236 -0.001527 -0.016234 8 H 0.403550 0.459952 -0.000042 0.001266 0.000601 0.000116 9 H 0.003784 -0.000042 0.496951 0.387970 -0.023421 -0.041379 10 C -0.096236 0.001266 0.387970 5.449015 0.391511 0.287268 11 H -0.001527 0.000601 -0.023421 0.391511 0.496288 -0.047537 12 C -0.016234 0.000116 -0.041379 0.287268 -0.047537 5.316293 13 H 0.000116 0.000003 -0.002070 -0.037506 0.002038 0.403542 14 C -0.012542 -0.000009 0.002862 -0.092780 0.000432 0.539130 15 H 0.000181 0.000000 -0.000053 0.002653 0.000014 -0.050396 16 H -0.000467 0.000150 0.000023 -0.001918 0.001737 -0.053797 13 14 15 16 1 C 0.001267 -0.001586 -0.000055 0.000035 2 C -0.000010 -0.024481 0.000906 -0.000850 3 H 0.000000 0.000906 -0.000021 0.000096 4 H 0.000601 0.000330 0.000000 0.000026 5 H -0.000042 -0.000031 0.000001 -0.000006 6 H 0.000150 -0.000849 0.000096 0.000177 7 C 0.000116 -0.012542 0.000181 -0.000467 8 H 0.000003 -0.000009 0.000000 0.000150 9 H -0.002070 0.002862 -0.000053 0.000023 10 C -0.037506 -0.092780 0.002653 -0.001918 11 H 0.002038 0.000432 0.000014 0.001737 12 C 0.403542 0.539130 -0.050396 -0.053797 13 H 0.459974 -0.042751 -0.002231 0.002275 14 C -0.042751 5.221673 0.394482 0.401743 15 H -0.002231 0.394482 0.472383 -0.022393 16 H 0.002275 0.401743 -0.022393 0.462178 Mulliken atomic charges: 1 1 C -0.450449 2 C -0.386523 3 H 0.204371 4 H 0.220453 5 H 0.216645 6 H 0.210999 7 C -0.230165 8 H 0.214662 9 H 0.216710 10 C -0.450451 11 H 0.220410 12 C -0.230197 13 H 0.214643 14 C -0.386530 15 H 0.204432 16 H 0.210991 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013351 2 C 0.028848 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.015503 8 H 0.000000 9 H 0.000000 10 C -0.013332 11 H 0.000000 12 C -0.015554 13 H 0.000000 14 C 0.028892 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.090264 2 C -0.064380 3 H 0.035841 4 H -0.022721 5 H -0.028391 6 H 0.030431 7 C -0.059021 8 H 0.017974 9 H -0.028339 10 C 0.090227 11 H -0.022740 12 C -0.058986 13 H 0.017960 14 C -0.064461 15 H 0.035911 16 H 0.030430 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039152 2 C 0.001892 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.041047 8 H 0.000000 9 H 0.000000 10 C 0.039147 11 H 0.000000 12 C -0.041026 13 H 0.000000 14 C 0.001881 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 599.6733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0897 Z= -0.0001 Tot= 0.0897 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7804 YY= -36.6622 ZZ= -37.3433 XY= -0.0002 XZ= 2.3982 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1851 YY= 1.9331 ZZ= 1.2520 XY= -0.0002 XZ= 2.3982 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0397 YYY= -3.1113 ZZZ= -0.0003 XYY= 0.0030 XXY= -1.2526 XXZ= 0.0058 XZZ= 0.0049 YZZ= -0.1640 YYZ= -0.0109 XYZ= -0.1121 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -439.5777 YYYY= -313.3697 ZZZZ= -88.5379 XXXY= 0.0761 XXXZ= 16.5612 YYYX= -0.0322 YYYZ= 0.0193 ZZZX= 4.0793 ZZZY= -0.0056 XXYY= -113.4407 XXZZ= -80.7617 YYZZ= -69.6693 XXYZ= -0.0160 YYXZ= 3.5396 ZZXY= 0.0028 N-N= 2.287709300694D+02 E-N=-9.960160852221D+02 KE= 2.313487205400D+02 Exact polarizability: 42.316 0.062 71.064 6.664 0.001 49.106 Approx polarizability: 34.985 -0.002 62.988 7.155 0.000 46.109 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -76.0579 -54.7832 0.0004 0.0006 0.0010 33.7394 Low frequencies --- 159.1839 227.9841 268.1770 Diagonal vibrational polarizability: 6.0987870 1.1393065 0.8953114 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 157.1037 227.9562 268.1416 Red. masses -- 2.1445 2.3106 3.5606 Frc consts -- 0.0312 0.0707 0.1508 IR Inten -- 0.1553 0.2669 0.5936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.13 -0.04 0.09 -0.02 -0.01 0.04 0.02 2 6 0.05 0.03 0.15 0.15 0.04 -0.04 0.31 -0.04 -0.09 3 1 0.12 -0.06 0.26 0.10 0.04 -0.01 0.47 -0.07 -0.17 4 1 -0.22 0.19 -0.15 -0.05 0.21 -0.03 0.03 0.04 0.03 5 1 0.01 -0.04 -0.34 0.03 0.09 -0.12 -0.03 0.02 0.03 6 1 0.01 0.20 0.19 0.37 0.00 -0.15 0.32 -0.05 -0.10 7 6 0.04 -0.06 -0.03 -0.11 0.08 0.07 0.07 0.01 0.02 8 1 0.11 -0.22 -0.07 -0.38 0.12 0.20 0.03 0.00 0.04 9 1 -0.01 -0.04 0.34 0.03 -0.09 -0.12 0.03 0.02 -0.03 10 6 0.04 0.03 0.13 -0.04 -0.09 -0.02 0.01 0.04 -0.03 11 1 0.22 0.19 0.15 -0.05 -0.21 -0.03 -0.03 0.04 -0.03 12 6 -0.05 -0.06 0.03 -0.11 -0.08 0.07 -0.07 0.01 -0.02 13 1 -0.11 -0.22 0.07 -0.38 -0.11 0.20 -0.03 0.00 -0.04 14 6 -0.05 0.03 -0.15 0.15 -0.04 -0.04 -0.31 -0.04 0.09 15 1 -0.12 -0.05 -0.26 0.10 -0.04 -0.01 -0.48 -0.07 0.17 16 1 -0.01 0.20 -0.19 0.37 0.00 -0.15 -0.32 -0.05 0.10 4 5 6 A A A Frequencies -- 329.6136 343.8834 493.9385 Red. masses -- 1.5935 2.0025 2.0597 Frc consts -- 0.1020 0.1395 0.2961 IR Inten -- 0.0303 4.1802 0.6695 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.08 -0.11 0.04 0.06 0.00 0.11 -0.01 2 6 -0.01 0.02 0.04 0.07 0.12 0.02 -0.05 -0.10 -0.02 3 1 0.16 -0.01 -0.03 0.37 0.00 0.00 -0.12 0.04 -0.24 4 1 0.13 -0.15 0.09 -0.17 -0.04 0.06 -0.05 0.34 -0.03 5 1 -0.04 0.01 0.22 -0.05 0.08 0.08 -0.06 -0.02 -0.24 6 1 -0.27 0.08 0.18 -0.15 0.30 0.14 -0.15 -0.35 0.00 7 6 0.13 -0.01 -0.02 0.02 0.06 -0.08 0.09 -0.01 0.12 8 1 0.44 -0.05 -0.17 0.31 -0.03 -0.22 0.16 0.00 0.08 9 1 0.05 0.01 -0.22 -0.05 -0.08 0.08 0.06 -0.02 0.25 10 6 -0.03 -0.01 -0.08 -0.11 -0.04 0.06 0.00 0.11 0.01 11 1 -0.13 -0.15 -0.09 -0.17 0.04 0.06 0.06 0.36 0.03 12 6 -0.13 0.00 0.02 0.02 -0.06 -0.08 -0.10 -0.01 -0.12 13 1 -0.45 -0.05 0.17 0.30 0.03 -0.21 -0.17 0.00 -0.08 14 6 0.01 0.02 -0.04 0.07 -0.12 0.02 0.05 -0.10 0.02 15 1 -0.17 -0.01 0.03 0.37 0.00 0.00 0.11 0.04 0.26 16 1 0.28 0.09 -0.18 -0.15 -0.30 0.14 0.15 -0.36 0.00 7 8 9 A A A Frequencies -- 499.9196 694.2248 772.0572 Red. masses -- 1.5090 1.8409 1.5166 Frc consts -- 0.2222 0.5227 0.5326 IR Inten -- 5.1026 1.5182 45.9459 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.00 0.09 0.00 -0.02 0.06 0.00 -0.06 2 6 0.02 0.06 0.03 0.02 0.02 0.01 0.00 -0.03 0.00 3 1 -0.09 -0.01 0.27 -0.46 0.12 0.21 0.42 -0.10 -0.21 4 1 0.14 -0.37 0.02 0.06 -0.08 -0.02 0.32 -0.13 -0.03 5 1 -0.04 0.00 0.30 -0.02 -0.04 0.04 0.01 0.08 0.19 6 1 0.21 0.22 -0.04 0.32 -0.07 -0.15 -0.22 0.00 0.11 7 6 -0.06 -0.01 -0.08 0.16 -0.01 -0.05 -0.12 0.01 0.05 8 1 -0.26 0.01 0.02 -0.17 0.07 0.11 0.12 -0.08 -0.06 9 1 -0.04 0.00 0.29 0.02 -0.04 -0.04 0.01 -0.08 0.19 10 6 0.03 0.09 0.00 -0.09 0.00 0.02 0.06 0.00 -0.06 11 1 0.14 0.35 0.02 -0.06 -0.08 0.02 0.32 0.13 -0.03 12 6 -0.05 0.01 -0.08 -0.16 -0.01 0.05 -0.11 -0.01 0.05 13 1 -0.25 -0.01 0.02 0.17 0.07 -0.11 0.12 0.08 -0.06 14 6 0.02 -0.05 0.03 -0.02 0.02 -0.01 0.00 0.03 0.00 15 1 -0.09 0.01 0.27 0.46 0.12 -0.21 0.42 0.10 -0.21 16 1 0.21 -0.21 -0.04 -0.32 -0.07 0.15 -0.22 0.01 0.11 10 11 12 A A A Frequencies -- 877.3221 921.5561 1007.9395 Red. masses -- 2.6046 1.8144 3.1773 Frc consts -- 1.1812 0.9079 1.9019 IR Inten -- 0.0908 0.7397 0.4866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.18 0.06 0.09 0.03 0.09 0.25 0.13 -0.03 2 6 -0.02 -0.07 0.01 -0.02 -0.06 -0.02 -0.04 -0.08 -0.01 3 1 -0.10 -0.13 0.19 0.18 -0.25 0.21 0.30 -0.29 0.12 4 1 -0.02 -0.15 0.08 -0.21 0.25 0.06 0.27 0.13 -0.03 5 1 -0.38 0.17 0.34 0.30 0.00 -0.22 0.23 0.17 0.05 6 1 0.10 0.02 -0.03 0.01 0.25 0.00 0.03 0.17 -0.01 7 6 -0.01 -0.08 -0.08 -0.09 -0.06 -0.07 -0.07 -0.06 -0.04 8 1 -0.14 -0.13 -0.03 -0.04 0.03 -0.09 -0.02 -0.03 -0.07 9 1 0.38 0.17 -0.34 0.30 0.00 -0.22 -0.23 0.17 -0.05 10 6 0.14 0.17 -0.06 0.09 -0.03 0.09 -0.25 0.13 0.03 11 1 0.02 -0.15 -0.08 -0.21 -0.25 0.06 -0.27 0.13 0.03 12 6 0.01 -0.08 0.08 -0.09 0.06 -0.07 0.07 -0.06 0.04 13 1 0.14 -0.13 0.03 -0.04 -0.03 -0.09 0.02 -0.03 0.07 14 6 0.02 -0.07 -0.01 -0.02 0.06 -0.02 0.04 -0.08 0.01 15 1 0.10 -0.13 -0.19 0.18 0.25 0.21 -0.30 -0.29 -0.12 16 1 -0.10 0.03 0.03 0.01 -0.25 0.00 -0.03 0.17 0.01 13 14 15 A A A Frequencies -- 1052.1282 1060.0421 1124.8909 Red. masses -- 2.0990 1.3211 1.2326 Frc consts -- 1.3690 0.8747 0.9190 IR Inten -- 2.7074 2.8748 0.1107 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.20 0.00 -0.02 -0.02 0.10 -0.02 -0.01 0.01 2 6 -0.01 0.07 -0.02 -0.01 -0.02 -0.05 -0.09 0.02 0.04 3 1 0.21 0.03 -0.11 -0.04 -0.16 0.29 0.29 -0.05 -0.14 4 1 -0.15 0.15 -0.03 -0.05 0.34 0.08 -0.06 0.01 0.01 5 1 -0.11 -0.40 -0.32 -0.01 -0.16 -0.23 -0.04 -0.04 -0.03 6 1 -0.03 0.13 -0.01 0.04 0.31 -0.03 0.51 -0.07 -0.26 7 6 -0.01 0.05 0.06 0.01 -0.01 -0.01 0.01 0.00 0.00 8 1 0.02 0.21 0.06 0.07 0.25 -0.02 0.17 -0.01 -0.07 9 1 -0.11 0.40 -0.32 0.01 -0.16 0.23 0.04 -0.04 0.02 10 6 0.03 0.20 0.00 0.02 -0.02 -0.10 0.02 -0.01 -0.01 11 1 -0.15 -0.15 -0.03 0.05 0.34 -0.08 0.06 0.01 -0.01 12 6 -0.01 -0.05 0.06 -0.01 -0.01 0.01 -0.02 0.00 0.00 13 1 0.02 -0.21 0.06 -0.07 0.25 0.02 -0.16 -0.01 0.07 14 6 -0.01 -0.07 -0.02 0.01 -0.02 0.05 0.09 0.02 -0.04 15 1 0.21 -0.03 -0.11 0.04 -0.16 -0.29 -0.30 -0.05 0.15 16 1 -0.03 -0.13 -0.01 -0.04 0.31 0.03 -0.52 -0.08 0.26 16 17 18 A A A Frequencies -- 1134.6116 1151.8392 1153.5715 Red. masses -- 1.2040 1.2101 1.1955 Frc consts -- 0.9132 0.9459 0.9374 IR Inten -- 117.4610 11.5333 2.4758 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 2 6 0.08 -0.02 -0.05 -0.03 0.02 0.04 0.04 -0.01 -0.02 3 1 -0.22 0.00 0.16 0.28 0.01 -0.23 -0.36 0.07 0.16 4 1 0.07 0.04 0.00 -0.11 -0.06 0.00 0.01 0.00 0.00 5 1 -0.05 -0.03 0.00 0.08 0.05 0.00 0.07 0.05 0.02 6 1 -0.52 0.17 0.25 -0.13 -0.10 0.07 0.16 -0.06 -0.08 7 6 0.00 0.00 0.01 0.06 -0.02 -0.05 -0.08 0.01 0.03 8 1 -0.18 0.11 0.10 -0.46 -0.01 0.20 0.49 -0.16 -0.25 9 1 -0.05 0.03 0.00 0.07 -0.04 0.00 -0.08 0.06 -0.02 10 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 11 1 0.07 -0.04 0.00 -0.11 0.06 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.01 0.06 0.02 -0.05 0.07 0.01 -0.02 13 1 -0.17 -0.11 0.10 -0.51 0.00 0.22 -0.44 -0.16 0.23 14 6 0.08 0.02 -0.05 -0.03 -0.02 0.04 -0.04 -0.01 0.01 15 1 -0.22 0.00 0.16 0.32 -0.01 -0.25 0.33 0.07 -0.13 16 1 -0.51 -0.16 0.25 -0.15 0.09 0.08 -0.15 -0.07 0.07 19 20 21 A A A Frequencies -- 1172.7008 1279.1470 1350.7772 Red. masses -- 1.3083 1.6719 1.2527 Frc consts -- 1.0601 1.6118 1.3467 IR Inten -- 2.5607 2.0937 8.9994 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.01 0.00 0.01 0.12 0.07 0.00 0.02 2 6 0.06 0.03 0.03 0.02 0.03 0.05 0.02 0.05 0.00 3 1 -0.21 0.24 -0.16 -0.06 0.17 -0.18 -0.02 0.13 -0.13 4 1 -0.30 -0.10 0.00 -0.07 0.25 0.11 0.03 0.13 0.01 5 1 0.23 0.03 -0.06 0.38 0.10 -0.13 -0.54 -0.34 -0.05 6 1 -0.13 -0.26 0.08 -0.02 -0.25 0.03 -0.04 -0.03 0.01 7 6 -0.07 0.00 -0.02 -0.02 -0.04 -0.09 -0.05 -0.03 -0.02 8 1 0.05 -0.31 -0.09 -0.16 -0.25 -0.04 -0.02 -0.15 -0.04 9 1 0.23 -0.03 -0.06 -0.38 0.10 0.13 0.54 -0.35 0.05 10 6 0.04 0.04 0.01 0.00 0.01 -0.12 -0.07 0.00 -0.02 11 1 -0.30 0.10 0.00 0.07 0.25 -0.11 -0.03 0.13 -0.01 12 6 -0.07 0.00 -0.02 0.02 -0.04 0.09 0.05 -0.03 0.02 13 1 0.04 0.31 -0.09 0.16 -0.25 0.04 0.02 -0.15 0.04 14 6 0.06 -0.03 0.03 -0.02 0.03 -0.05 -0.02 0.05 0.00 15 1 -0.21 -0.24 -0.17 0.06 0.17 0.18 0.02 0.13 0.13 16 1 -0.13 0.26 0.08 0.02 -0.25 -0.03 0.04 -0.03 -0.01 22 23 24 A A A Frequencies -- 1374.7355 1451.6899 1462.6371 Red. masses -- 1.3087 1.1477 1.2613 Frc consts -- 1.4572 1.4250 1.5898 IR Inten -- 0.5437 0.2079 0.5477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.06 -0.06 -0.02 -0.03 -0.04 -0.03 -0.01 2 6 0.02 0.04 0.02 -0.01 0.02 -0.02 0.03 -0.03 0.07 3 1 -0.05 0.15 -0.14 -0.02 0.03 -0.03 -0.01 0.01 0.00 4 1 0.46 0.39 0.07 0.63 0.21 -0.01 0.07 0.01 -0.01 5 1 -0.16 -0.13 -0.05 0.02 0.03 -0.01 0.22 0.11 -0.02 6 1 0.00 -0.10 0.00 0.04 0.10 -0.04 -0.01 -0.27 0.06 7 6 -0.03 -0.05 -0.07 0.01 -0.01 0.00 -0.02 0.00 -0.05 8 1 -0.06 -0.12 -0.06 -0.02 -0.17 0.01 0.10 0.58 -0.07 9 1 -0.15 0.13 -0.05 -0.02 0.03 0.01 0.22 -0.11 -0.02 10 6 -0.01 0.00 0.06 0.06 -0.02 0.03 -0.04 0.03 -0.01 11 1 0.46 -0.39 0.07 -0.63 0.22 0.01 0.07 -0.01 -0.01 12 6 -0.02 0.05 -0.07 -0.01 -0.01 0.00 -0.02 0.00 -0.05 13 1 -0.06 0.12 -0.06 0.02 -0.17 -0.01 0.10 -0.57 -0.07 14 6 0.02 -0.04 0.02 0.01 0.02 0.02 0.03 0.03 0.07 15 1 -0.05 -0.15 -0.14 0.02 0.03 0.03 -0.01 -0.01 0.00 16 1 0.01 0.10 0.00 -0.04 0.10 0.04 -0.01 0.27 0.06 25 26 27 A A A Frequencies -- 1469.1449 1500.3286 1612.7372 Red. masses -- 1.3012 1.3620 1.1913 Frc consts -- 1.6548 1.8063 1.8256 IR Inten -- 0.9018 0.1363 3.6507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.08 -0.07 0.00 0.00 -0.01 0.01 2 6 0.03 -0.02 0.07 -0.02 0.01 -0.03 -0.01 0.01 -0.01 3 1 0.00 0.03 -0.03 -0.01 0.00 0.00 0.14 -0.26 0.37 4 1 0.20 0.08 -0.02 0.25 0.08 0.00 0.08 -0.06 0.01 5 1 -0.06 -0.01 0.01 0.54 0.23 -0.04 -0.05 -0.10 -0.12 6 1 -0.01 -0.30 0.07 0.03 0.17 -0.04 -0.08 -0.41 -0.01 7 6 -0.04 0.00 -0.07 0.03 0.00 0.04 0.01 0.08 -0.02 8 1 0.09 0.57 -0.09 -0.02 -0.19 0.06 -0.05 -0.19 -0.02 9 1 0.06 -0.01 -0.01 0.54 -0.23 -0.04 0.05 -0.10 0.12 10 6 0.02 0.00 0.02 -0.08 0.08 0.00 0.00 -0.01 -0.01 11 1 -0.20 0.08 0.02 0.25 -0.08 0.00 -0.09 -0.05 -0.01 12 6 0.04 0.00 0.07 0.03 0.00 0.04 -0.01 0.09 0.02 13 1 -0.09 0.57 0.09 -0.02 0.19 0.06 0.05 -0.20 0.02 14 6 -0.03 -0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 15 1 0.00 0.03 0.03 -0.01 0.00 0.00 -0.14 -0.27 -0.38 16 1 0.01 -0.30 -0.07 0.02 -0.17 -0.04 0.08 -0.43 0.01 28 29 30 A A A Frequencies -- 1615.8541 1656.6604 1661.8834 Red. masses -- 1.1983 1.0922 1.1019 Frc consts -- 1.8435 1.7661 1.7931 IR Inten -- 3.6541 11.0244 0.8384 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.02 -0.05 -0.03 -0.01 0.05 0.03 2 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 3 1 -0.14 0.27 -0.40 0.01 -0.02 0.03 -0.03 0.05 -0.08 4 1 -0.08 -0.02 -0.01 -0.21 0.45 -0.05 0.18 -0.46 0.04 5 1 0.01 0.05 0.07 -0.05 0.16 0.46 0.07 -0.14 -0.46 6 1 0.09 0.44 0.01 -0.01 -0.03 0.00 0.02 0.07 0.01 7 6 -0.01 -0.09 0.02 0.01 0.01 0.00 -0.01 -0.02 0.00 8 1 0.05 0.20 0.02 -0.01 -0.02 0.00 0.01 0.05 -0.01 9 1 0.00 -0.05 0.07 -0.05 -0.16 0.47 -0.07 -0.14 0.46 10 6 0.01 -0.02 -0.01 0.02 0.05 -0.03 0.01 0.05 -0.03 11 1 -0.08 0.02 -0.01 -0.22 -0.45 -0.05 -0.18 -0.45 -0.04 12 6 -0.01 0.08 0.02 0.01 -0.01 0.00 0.01 -0.02 0.00 13 1 0.05 -0.19 0.02 -0.01 0.02 0.00 -0.01 0.05 0.01 14 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 -0.13 -0.26 -0.38 0.01 0.02 0.03 0.03 0.05 0.08 16 1 0.08 -0.43 0.01 -0.01 0.03 0.00 -0.02 0.07 -0.01 31 32 33 A A A Frequencies -- 1843.4739 1850.9436 3213.4869 Red. masses -- 3.6715 3.8082 1.0578 Frc consts -- 7.3514 7.6871 6.4359 IR Inten -- 0.9855 2.7771 22.2407 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 0.01 0.03 -0.01 0.02 -0.04 -0.02 2 6 0.01 -0.21 0.11 -0.01 0.22 -0.11 0.00 0.00 0.00 3 1 -0.14 0.02 -0.32 0.14 -0.02 0.32 0.00 0.00 0.00 4 1 0.02 0.06 0.00 -0.06 -0.05 -0.01 -0.01 0.00 0.44 5 1 -0.10 -0.10 -0.03 0.07 0.10 0.07 -0.24 0.46 -0.22 6 1 0.15 0.34 0.13 -0.14 -0.33 -0.14 0.00 0.00 -0.01 7 6 0.01 0.23 -0.09 -0.01 -0.24 0.09 0.00 0.00 0.00 8 1 -0.11 -0.23 -0.11 0.11 0.23 0.11 0.01 0.00 0.02 9 1 0.10 -0.10 0.03 0.06 -0.10 0.07 -0.23 -0.43 -0.21 10 6 -0.01 -0.03 -0.01 0.01 -0.03 -0.01 0.02 0.04 -0.02 11 1 -0.02 0.06 0.00 -0.06 0.05 -0.01 -0.01 0.00 0.44 12 6 -0.01 0.24 0.09 -0.01 0.24 0.09 0.00 0.00 0.00 13 1 0.11 -0.23 0.11 0.11 -0.23 0.11 0.01 0.00 0.01 14 6 -0.01 -0.22 -0.11 -0.01 -0.22 -0.11 0.00 0.00 0.00 15 1 0.14 0.02 0.32 0.14 0.02 0.31 0.00 0.00 0.00 16 1 -0.14 0.34 -0.13 -0.14 0.33 -0.14 0.00 0.00 -0.01 34 35 36 A A A Frequencies -- 3219.4263 3251.6568 3262.2287 Red. masses -- 1.0601 1.1025 1.1044 Frc consts -- 6.4736 6.8683 6.9247 IR Inten -- 36.8783 24.2279 17.7423 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.04 0.02 -0.04 0.05 -0.01 0.03 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.03 0.02 4 1 -0.02 0.01 0.58 0.02 -0.02 -0.39 -0.03 0.02 0.54 5 1 -0.16 0.31 -0.15 -0.25 0.48 -0.21 0.18 -0.33 0.14 6 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 8 1 0.01 0.00 0.01 0.05 -0.01 0.11 -0.06 0.01 -0.14 9 1 0.16 0.31 0.15 0.26 0.48 0.21 0.20 0.37 0.16 10 6 -0.01 -0.03 0.04 -0.02 -0.04 -0.05 -0.01 -0.03 -0.06 11 1 0.02 0.01 -0.61 -0.02 -0.02 0.35 -0.03 -0.02 0.53 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 13 1 0.00 0.00 -0.01 -0.05 -0.01 -0.11 -0.07 -0.01 -0.15 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.01 -0.03 0.02 16 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 37 38 39 A A A Frequencies -- 3302.9887 3303.7115 3325.0920 Red. masses -- 1.0745 1.0761 1.0842 Frc consts -- 6.9067 6.9201 7.0624 IR Inten -- 19.4541 15.7479 13.1317 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 2 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 3 1 -0.21 -0.48 -0.24 0.03 0.06 0.03 0.23 0.54 0.27 4 1 0.00 0.01 0.12 0.00 0.00 0.02 0.00 0.00 0.05 5 1 0.05 -0.11 0.05 -0.01 0.01 -0.01 0.03 -0.07 0.03 6 1 0.10 -0.02 0.21 -0.01 0.00 -0.02 -0.19 0.03 -0.40 7 6 -0.03 0.00 -0.06 0.00 0.00 0.01 -0.02 0.01 -0.05 8 1 0.31 -0.05 0.67 -0.05 0.01 -0.11 0.26 -0.04 0.55 9 1 0.01 0.02 0.01 0.06 0.11 0.05 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.05 0.00 -0.01 0.11 0.00 0.00 0.02 12 6 0.00 0.00 -0.01 -0.03 0.00 -0.06 0.00 0.00 0.00 13 1 0.04 0.01 0.09 0.33 0.05 0.71 0.02 0.00 0.04 14 6 0.00 -0.01 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 15 1 -0.03 0.07 -0.04 -0.19 0.45 -0.22 0.01 -0.03 0.01 16 1 0.02 0.00 0.03 0.09 0.01 0.20 -0.01 0.00 -0.02 40 41 42 A A A Frequencies -- 3326.2303 3399.6300 3401.5058 Red. masses -- 1.0820 1.1104 1.1103 Frc consts -- 7.0530 7.5612 7.5687 IR Inten -- 11.3475 4.5102 26.0321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 -0.02 -0.07 0.02 0.01 0.05 3 1 -0.02 -0.04 -0.02 0.14 0.34 0.16 -0.09 -0.23 -0.10 4 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.03 0.30 -0.08 0.64 -0.21 0.05 -0.44 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.01 0.00 -0.02 0.04 -0.01 0.08 -0.02 0.01 -0.05 9 1 0.03 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 12 6 -0.02 -0.01 -0.05 0.00 0.00 0.01 0.00 0.00 0.01 13 1 0.23 0.04 0.50 -0.03 0.00 -0.06 -0.04 -0.01 -0.08 14 6 0.00 0.06 0.02 0.02 -0.02 0.05 0.04 -0.02 0.07 15 1 0.24 -0.56 0.28 -0.10 0.24 -0.11 -0.14 0.35 -0.16 16 1 -0.20 -0.03 -0.42 -0.20 -0.05 -0.43 -0.30 -0.07 -0.64 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 391.41483 502.95363 783.41067 X 0.99992 0.00001 0.01261 Y -0.00001 1.00000 0.00000 Z -0.01261 0.00000 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22128 0.17221 0.11056 Rotational constants (GHZ): 4.61081 3.58829 2.30370 Zero-point vibrational energy 404214.6 (Joules/Mol) 96.60962 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 226.04 327.98 385.80 474.24 494.77 (Kelvin) 710.67 719.27 998.83 1110.82 1262.27 1325.91 1450.20 1513.78 1525.16 1618.47 1632.45 1657.24 1659.73 1687.25 1840.41 1943.46 1977.94 2088.66 2104.41 2113.77 2158.64 2320.37 2324.85 2383.56 2391.08 2652.34 2663.09 4623.49 4632.03 4678.40 4693.61 4752.26 4753.30 4784.06 4785.70 4891.30 4894.00 Zero-point correction= 0.153957 (Hartree/Particle) Thermal correction to Energy= 0.160180 Thermal correction to Enthalpy= 0.161124 Thermal correction to Gibbs Free Energy= 0.124529 Sum of electronic and zero-point Energies= -231.522745 Sum of electronic and thermal Energies= -231.516522 Sum of electronic and thermal Enthalpies= -231.515578 Sum of electronic and thermal Free Energies= -231.552172 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.514 22.823 77.020 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.536 Vibrational 98.737 16.861 11.354 Vibration 1 0.621 1.895 2.584 Vibration 2 0.651 1.798 1.895 Vibration 3 0.673 1.732 1.608 Vibration 4 0.712 1.616 1.262 Vibration 5 0.723 1.588 1.194 Vibration 6 0.850 1.263 0.673 Vibration 7 0.855 1.250 0.658 Q Log10(Q) Ln(Q) Total Bot 0.525449D-57 -57.279470 -131.890853 Total V=0 0.343392D+14 13.535790 31.167308 Vib (Bot) 0.127882D-69 -69.893191 -160.935019 Vib (Bot) 1 0.128797D+01 0.109904 0.253064 Vib (Bot) 2 0.864788D+00 -0.063090 -0.145271 Vib (Bot) 3 0.721425D+00 -0.141809 -0.326526 Vib (Bot) 4 0.566999D+00 -0.246418 -0.567397 Vib (Bot) 5 0.538635D+00 -0.268706 -0.618718 Vib (Bot) 6 0.334526D+00 -0.475570 -1.095041 Vib (Bot) 7 0.328783D+00 -0.483091 -1.112359 Vib (V=0) 0.835735D+01 0.922069 2.123142 Vib (V=0) 1 0.188161D+01 0.274530 0.632129 Vib (V=0) 2 0.149893D+01 0.175781 0.404751 Vib (V=0) 3 0.137776D+01 0.139172 0.320456 Vib (V=0) 4 0.125597D+01 0.098979 0.227907 Vib (V=0) 5 0.123493D+01 0.091644 0.211017 Vib (V=0) 6 0.110159D+01 0.042019 0.096752 Vib (V=0) 7 0.109841D+01 0.040766 0.093866 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140580D+06 5.147924 11.853532 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001172399 0.001207968 0.001166830 2 6 0.003653325 -0.012819467 0.003214507 3 1 0.000000977 -0.001915586 -0.000590373 4 1 -0.000010889 0.000241604 0.000231974 5 1 -0.000253634 -0.000019946 0.000002811 6 1 0.000073026 -0.000770869 0.000432755 7 6 0.001596033 -0.002998874 0.000082284 8 1 -0.000527247 -0.000366201 -0.000214534 9 1 0.000188876 0.000036793 -0.000112458 10 6 0.001189160 -0.000502608 0.001798016 11 1 -0.000097521 -0.000144573 0.000326134 12 6 -0.001556396 0.002680270 -0.001413214 13 1 0.000587509 0.000238801 -0.000307164 14 6 -0.003524628 0.012725185 -0.003414996 15 1 -0.000050280 0.001527986 -0.001222992 16 1 -0.000095914 0.000879518 0.000020418 ------------------------------------------------------------------- Cartesian Forces: Max 0.012819467 RMS 0.002947523 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.009494( 1) 3 H 2 -0.000522( 2) 1 -0.000561( 16) 4 H 1 -0.000078( 3) 2 -0.000477( 17) 3 -0.001792( 30) 0 5 H 1 -0.000124( 4) 2 0.000247( 18) 3 0.000270( 31) 0 6 H 2 -0.000154( 5) 1 0.000885( 19) 4 0.001531( 32) 0 7 C 2 -0.011339( 6) 1 -0.016691( 20) 4 0.000729( 33) 0 8 H 7 -0.000486( 7) 2 0.000489( 21) 1 0.000715( 34) 0 9 H 1 0.000048( 8) 7 -0.000076( 22) 2 0.000605( 35) 0 10 C 1 0.018062( 9) 7 0.076779( 23) 2 0.028798( 36) 0 11 H 10 -0.000169( 10) 1 -0.000343( 24) 7 -0.000549( 37) 0 12 C 10 0.006704( 11) 1 0.076864( 25) 7 -0.018481( 38) 0 13 H 12 -0.000523( 12) 10 -0.000371( 26) 1 -0.000792( 39) 0 14 C 12 -0.000985( 13) 10 0.021631( 27) 1 0.030830( 40) 0 15 H 14 -0.000282( 14) 12 -0.001114( 28) 10 -0.003196( 41) 0 16 H 14 -0.000157( 15) 12 0.000769( 29) 10 0.001346( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.076863887 RMS 0.019077874 NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Error termination request processed by link 9999. Error termination via Lnk1e in C:\G03W\l9999.exe at Tue Feb 16 11:44:35 2010. Job cpu time: 0 days 1 hours 38 minutes 42.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 14 Scr= 1