Entering Link 1 = C:\G03W\l1.exe PID= 680. 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 18-Feb-2009 ****************************************** %chk=IRCchairTSfrozencoordinateInput.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcfc) rhf/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=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 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=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,22=1,42=50/15(3); 2/29=3/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/29=3/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/22=1,42=50/15(-5); 2/29=3/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 C 4 B4 1 A3 3 D2 0 H 5 B5 4 A4 1 D3 0 H 5 B6 4 A5 1 D4 0 H 4 B7 1 A6 5 D5 0 H 5 B8 4 A7 1 D6 0 C 5 B9 4 A8 1 D7 0 C 10 B10 5 A9 4 D8 0 H 10 B11 5 A10 4 D9 0 C 11 B12 10 A11 5 D10 0 H 11 B13 10 A12 5 D11 0 H 13 B14 11 A13 10 D12 0 H 13 B15 11 A14 10 D13 0 Variables: B1 1.07602 B2 1.07426 B3 1.38924 B4 1.3892 B5 1.07426 B6 1.07602 B7 1.07585 B8 2.45707 B9 2.02069 B10 1.3892 B11 1.07426 B12 1.38923 B13 1.07586 B14 1.07602 B15 1.07426 A1 113.82723 A2 118.87923 A3 120.49142 A4 118.8799 A5 119.00688 A6 118.19305 A7 127.3326 A8 101.85248 A9 101.85187 A10 96.43259 A11 120.49175 A12 118.19481 A13 119.00492 A14 118.87942 D1 148.0953 D2 35.81211 D3 -35.80635 D4 177.74876 D5 159.67668 D6 67.31716 D7 68.46386 D8 -54.98829 D9 66.36307 D10 68.46351 D11 -91.21272 D12 -177.74663 D13 35.81323 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 H 1 1.076019( 1) 3 3 H 1 1.074258( 2) 2 113.827( 16) 4 4 C 1 1.389235( 3) 3 118.879( 17) 2 148.095( 30) 0 5 5 C 4 1.389200( 4) 1 120.491( 18) 3 35.812( 31) 0 6 6 H 5 1.074255( 5) 4 118.880( 19) 1 -35.806( 32) 0 7 7 H 5 1.076020( 6) 4 119.007( 20) 1 177.749( 33) 0 8 8 H 4 1.075855( 7) 1 118.193( 21) 5 159.677( 34) 0 9 9 H 5 2.457072( 8) 4 127.333( 22) 1 67.317( 35) 0 10 10 C 5 2.020694( 9) 4 101.852( 23) 1 68.464( 36) 0 11 11 C 10 1.389199( 10) 5 101.852( 24) 4 -54.988( 37) 0 12 12 H 10 1.074255( 11) 5 96.433( 25) 4 66.363( 38) 0 13 13 C 11 1.389233( 12) 10 120.492( 26) 5 68.464( 39) 0 14 14 H 11 1.075855( 13) 10 118.195( 27) 5 -91.213( 40) 0 15 15 H 13 1.076020( 14) 11 119.005( 28) 10 -177.747( 41) 0 16 16 H 13 1.074258( 15) 11 118.879( 29) 10 35.813( 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 1 0 0.000000 0.000000 1.076019 3 1 0 0.982697 0.000000 -0.433979 4 6 0 -1.030954 0.642914 -0.673625 5 6 0 -1.086810 0.622285 -2.061549 6 1 0 -0.168865 0.659263 -2.618356 7 1 0 -1.915473 1.096792 -2.557510 8 1 0 -1.934677 0.859861 -0.131701 9 1 0 -1.497985 -1.321220 -3.507554 10 6 0 -1.497890 -1.321250 -2.431534 11 6 0 -0.466931 -1.964173 -1.758000 12 1 0 -2.480547 -1.321169 -1.997471 13 6 0 -0.410997 -1.943594 -0.370047 14 1 0 0.436781 -2.181112 -2.299948 15 1 0 0.417725 -2.418102 0.125818 16 1 0 -1.328912 -1.980703 0.186806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076019 0.000000 3 H 1.074258 1.801607 0.000000 4 C 1.389235 2.130131 2.127336 0.000000 5 C 2.412131 3.378272 2.705380 1.389200 0.000000 6 H 2.705352 3.756534 2.555822 2.127309 1.074255 7 H 3.378291 4.251414 3.756558 2.130118 1.076020 8 H 2.121245 2.437401 3.056436 1.075855 2.121233 9 H 4.036398 4.999872 4.164885 3.479524 2.457072 10 C 3.146702 4.036373 3.448078 2.676979 2.020694 11 C 2.677044 3.479607 2.777126 2.879391 2.676967 12 H 3.447969 4.164726 4.022941 2.776961 2.392409 13 C 2.020745 2.457149 2.392494 2.677038 3.146686 14 H 3.199654 4.042917 2.921834 3.574114 3.199561 15 H 2.457141 2.631462 2.545542 3.479597 4.036353 16 H 2.392506 2.545563 3.106782 2.777136 3.448080 6 7 8 9 10 6 H 0.000000 7 H 1.801603 0.000000 8 H 3.056433 2.437427 0.000000 9 H 2.545494 2.631285 4.042795 0.000000 10 C 2.392413 2.457066 3.199572 1.076019 0.000000 11 C 2.776953 3.479511 3.574114 2.130117 1.389199 12 H 3.106683 2.545484 2.921637 1.801604 1.074255 13 C 3.447954 4.036384 3.199652 3.378290 2.412132 14 H 2.921629 4.042782 4.424095 2.437426 2.121233 15 H 4.164703 4.999854 4.042914 4.251410 3.378271 16 H 4.022942 4.164888 2.921849 3.756567 2.705390 11 12 13 14 15 11 C 0.000000 12 H 2.127310 0.000000 13 C 1.389233 2.705358 0.000000 14 H 1.075855 3.056435 2.121240 0.000000 15 H 2.130127 3.756541 1.076020 2.437390 0.000000 16 H 2.127335 2.555839 1.074258 3.056432 1.801605 16 16 H 0.000000 Interatomic angles: H2-C1-H3=113.8272 H2-C1-C4=119.0052 H3-C1-C4=118.8792 C1-C4-C5=120.4914 C4-C5-H6=118.8799 C4-C5-H7=119.0069 H6-C5-H7=113.8271 C1-C4-H8=118.1931 C5-C4-H8=118.1949 C4-C5-H9=127.3326 H6-C5-H9= 82.2522 H7-C5-H9= 87.0583 C4-C5-C10=101.8525 H6-C5-C10= 96.4328 H7-C5-C10=100.5493 H9-C5-C10= 25.5009 C5-C10-C11=101.8519 C5-C10-H12= 96.4326 C11-C10-H12=118.8801 C10-C11-C13=120.4917 C10-C11-H14=118.1948 C13-C11-H14=118.1928 C11-C13-H15=119.0049 C11-C13-H16=118.8794 H15-C13-H16=113.8269 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 -0.977279 1.206017 -0.256777 2 1 0 -1.300771 2.125610 0.198764 3 1 0 -0.823050 1.277910 -1.317473 4 6 0 -1.412661 -0.000116 0.277697 5 6 0 -0.977080 -1.206114 -0.256824 6 1 0 -0.822746 -1.277912 -1.317508 7 1 0 -1.300420 -2.125804 0.198632 8 1 0 -1.804277 -0.000158 1.279745 9 1 0 1.300702 -2.125640 -0.198639 10 6 0 0.977241 -1.205996 0.256822 11 6 0 1.412659 0.000064 -0.277694 12 1 0 0.822911 -1.277820 1.317505 13 6 0 0.977119 1.206136 0.256778 14 1 0 1.804274 0.000078 -1.279743 15 1 0 1.300489 2.125770 -0.198771 16 1 0 0.822897 1.278019 1.317475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911932 4.0329162 2.4715626 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 231.7569724396 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) = -231.619322390 A.U. after 11 cycles Convg = 0.3153D-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. 5 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.45D-15 Conv= 1.00D-12. Inverted reduced A of dimension 248 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 -- 0.14420 0.20669 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 1.95826 2.00051 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373062 0.387643 0.397084 0.438439 -0.112913 0.000555 2 H 0.387643 0.471784 -0.024065 -0.044494 0.003388 -0.000042 3 H 0.397084 -0.024065 0.474367 -0.049729 0.000555 0.001855 4 C 0.438439 -0.044494 -0.049729 5.303674 0.438442 -0.049729 5 C -0.112913 0.003388 0.000555 0.438442 5.373124 0.397088 6 H 0.000555 -0.000042 0.001855 -0.049729 0.397088 0.474363 7 H 0.003388 -0.000062 -0.000042 -0.044493 0.387645 -0.024064 8 H -0.042370 -0.002378 0.002273 0.407696 -0.042372 0.002274 9 H 0.000187 0.000000 -0.000011 0.001082 -0.010561 -0.000563 10 C -0.018473 0.000187 0.000461 -0.055768 0.093324 -0.020988 11 C -0.055756 0.001082 -0.006379 -0.052594 -0.055770 -0.006382 12 H 0.000461 -0.000011 -0.000005 -0.006382 -0.020988 0.000958 13 C 0.093355 -0.010558 -0.020983 -0.055757 -0.018474 0.000461 14 H 0.000217 -0.000016 0.000397 0.000010 0.000216 0.000398 15 H -0.010559 -0.000292 -0.000563 0.001082 0.000187 -0.000011 16 H -0.020982 -0.000562 0.000958 -0.006379 0.000461 -0.000005 7 8 9 10 11 12 1 C 0.003388 -0.042370 0.000187 -0.018473 -0.055756 0.000461 2 H -0.000062 -0.002378 0.000000 0.000187 0.001082 -0.000011 3 H -0.000042 0.002273 -0.000011 0.000461 -0.006379 -0.000005 4 C -0.044493 0.407696 0.001082 -0.055768 -0.052594 -0.006382 5 C 0.387645 -0.042372 -0.010561 0.093324 -0.055770 -0.020988 6 H -0.024064 0.002274 -0.000563 -0.020988 -0.006382 0.000958 7 H 0.471777 -0.002378 -0.000292 -0.010561 0.001082 -0.000563 8 H -0.002378 0.468709 -0.000016 0.000216 0.000010 0.000398 9 H -0.000292 -0.000016 0.471776 0.387645 -0.044493 -0.024064 10 C -0.010561 0.000216 0.387645 5.373122 0.438441 0.397088 11 C 0.001082 0.000010 -0.044493 0.438441 5.303674 -0.049729 12 H -0.000563 0.000398 -0.024064 0.397088 -0.049729 0.474362 13 C 0.000187 0.000217 0.003388 -0.112912 0.438440 0.000555 14 H -0.000016 0.000004 -0.002378 -0.042372 0.407697 0.002274 15 H 0.000000 -0.000016 -0.000062 0.003388 -0.044495 -0.000042 16 H -0.000011 0.000397 -0.000042 0.000555 -0.049728 0.001855 13 14 15 16 1 C 0.093355 0.000217 -0.010559 -0.020982 2 H -0.010558 -0.000016 -0.000292 -0.000562 3 H -0.020983 0.000397 -0.000563 0.000958 4 C -0.055757 0.000010 0.001082 -0.006379 5 C -0.018474 0.000216 0.000187 0.000461 6 H 0.000461 0.000398 -0.000011 -0.000005 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000217 0.000004 -0.000016 0.000397 9 H 0.003388 -0.002378 -0.000062 -0.000042 10 C -0.112912 -0.042372 0.003388 0.000555 11 C 0.438440 0.407697 -0.044495 -0.049728 12 H 0.000555 0.002274 -0.000042 0.001855 13 C 5.373064 -0.042371 0.387643 0.397084 14 H -0.042371 0.468710 -0.002378 0.002274 15 H 0.387643 -0.002378 0.471786 -0.024066 16 H 0.397084 0.002274 -0.024066 0.474367 Mulliken atomic charges: 1 1 C -0.433337 2 H 0.218396 3 H 0.223825 4 C -0.225102 5 C -0.433352 6 H 0.223832 7 H 0.218403 8 H 0.207336 9 H 0.218403 10 C -0.433352 11 C -0.225101 12 H 0.223832 13 C -0.433338 14 H 0.207336 15 H 0.218396 16 H 0.223824 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008884 2 H 0.000000 3 H 0.000000 4 C -0.017765 5 C 0.008882 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008883 11 C -0.017765 12 H 0.000000 13 C 0.008881 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084158 2 H 0.017967 3 H -0.009692 4 C -0.212336 5 C 0.084142 6 H -0.009687 7 H 0.017978 8 H 0.027471 9 H 0.017977 10 C 0.084146 11 C -0.212336 12 H -0.009686 13 C 0.084153 14 H 0.027470 15 H 0.017966 16 H -0.009693 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092434 2 H 0.000000 3 H 0.000000 4 C -0.184865 5 C 0.092433 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092437 11 C -0.184866 12 H 0.000000 13 C 0.092427 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9020 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= -0.0006 XZ= -2.0259 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3216 ZZ= 2.0907 XY= -0.0006 XZ= -2.0259 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0005 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0003 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7228 YYYY= -308.1904 ZZZZ= -86.4996 XXXY= -0.0041 XXXZ= -13.2388 YYYX= -0.0014 YYYZ= -0.0008 ZZZX= -2.6559 ZZZY= -0.0002 XXYY= -111.4997 XXZZ= -73.4724 YYZZ= -68.8177 XXYZ= -0.0003 YYXZ= -4.0288 ZZXY= -0.0001 N-N= 2.317569724396D+02 E-N=-1.001854731489D+03 KE= 2.312267081590D+02 Exact polarizability: 64.161 -0.001 70.941 -5.797 0.000 49.768 Approx polarizability: 63.867 -0.001 69.192 -7.395 -0.001 45.881 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002262 -0.000039445 0.000062426 2 1 0.000022703 0.000013436 -0.000020556 3 1 -0.000016287 0.000001235 0.000009610 4 6 0.000010254 -0.000058884 0.000003671 5 6 -0.000056153 0.000005306 -0.000072130 6 1 -0.000014708 0.000006376 0.000008443 7 1 0.000032778 0.000009189 -0.000000301 8 1 0.000006046 0.000005600 -0.000003223 9 1 -0.000021779 -0.000015126 0.000020888 10 6 -0.000023420 0.000041233 -0.000077307 11 6 0.000011708 0.000046310 0.000033521 12 1 0.000013893 -0.000006241 -0.000010254 13 6 0.000057633 0.000003654 0.000051528 14 1 -0.000007767 -0.000004589 0.000000456 15 1 -0.000033310 -0.000007804 0.000001636 16 1 0.000016149 -0.000000249 -0.000008407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077307 RMS 0.000029281 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000021( 1) 3 H 1 -0.000019( 2) 2 -0.000046( 16) 4 C 1 0.000043( 3) 3 -0.000031( 17) 2 -0.000025( 30) 0 5 C 4 0.000052( 4) 1 0.000073( 18) 3 -0.000038( 31) 0 6 H 5 -0.000017( 5) 4 0.000000( 19) 1 -0.000012( 32) 0 7 H 5 -0.000021( 6) 4 0.000021( 20) 1 0.000044( 33) 0 8 H 4 -0.000006( 7) 1 0.000005( 21) 5 0.000011( 34) 0 9 H 5 0.000003( 8) 4 -0.000127( 22) 1 0.000072( 35) 0 10 C 5 -0.000075( 9) 4 -0.000033( 23) 1 -0.000154( 36) 0 11 C 10 0.000054( 10) 5 -0.000133( 24) 4 0.000032( 37) 0 12 H 10 -0.000017( 11) 5 0.000014( 25) 4 0.000004( 38) 0 13 C 11 0.000046( 12) 10 0.000071( 26) 5 -0.000038( 39) 0 14 H 11 -0.000006( 13) 10 -0.000002( 27) 5 -0.000012( 40) 0 15 H 13 -0.000021( 14) 11 0.000025( 28) 10 -0.000042( 41) 0 16 H 13 -0.000018( 15) 11 0.000002( 29) 10 0.000002( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000153999 RMS 0.000050023 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 1.076 D2E/DX2 = 0.3927 ! ! B2 1.0743 D2E/DX2 = 0.395 ! ! B3 1.3892 D2E/DX2 = 0.4807 ! ! B4 1.3892 D2E/DX2 = 0.5076 ! ! B5 1.0743 D2E/DX2 = 0.395 ! ! B6 1.076 D2E/DX2 = 0.3927 ! ! B7 1.0759 D2E/DX2 = 0.3888 ! ! B8 2.4571 D2E/DX2 = 0.1592 ! ! B9 2.0207 D2E/DX2 = 0.1884 ! ! B10 1.3892 D2E/DX2 = 0.5076 ! ! B11 1.0743 D2E/DX2 = 0.395 ! ! B12 1.3892 D2E/DX2 = 0.4807 ! ! B13 1.0759 D2E/DX2 = 0.3888 ! ! B14 1.076 D2E/DX2 = 0.3927 ! ! B15 1.0743 D2E/DX2 = 0.395 ! ! A1 113.8272 D2E/DX2 = 0.2597 ! ! A2 118.8792 D2E/DX2 = 0.286 ! ! A3 120.4914 D2E/DX2 = 0.6499 ! ! A4 118.8799 D2E/DX2 = 0.2643 ! ! A5 119.0069 D2E/DX2 = 0.2627 ! ! A6 118.1931 D2E/DX2 = 0.2983 ! ! A7 127.3326 D2E/DX2 = 5.937 ! ! A8 101.8525 D2E/DX2 = 6.8978 ! ! A9 101.8519 D2E/DX2 = 0.9148 ! ! A10 96.4326 D2E/DX2 = 0.1952 ! ! A11 120.4917 D2E/DX2 = 0.6513 ! ! A12 118.1948 D2E/DX2 = 0.2983 ! ! A13 119.0049 D2E/DX2 = 0.2627 ! ! A14 118.8794 D2E/DX2 = 0.2642 ! ! D1 148.0953 D2E/DX2 = 0.1526 ! ! D2 35.8121 D2E/DX2 = 0.2247 ! ! D3 -35.8064 D2E/DX2 = 0.1526 ! ! D4 177.7488 D2E/DX2 = 0.1372 ! ! D5 159.6767 D2E/DX2 = 0.0991 ! ! D6 67.3172 D2E/DX2 = 0.8866 ! ! D7 68.4639 D2E/DX2 = 1.5794 ! ! D8 -54.9883 D2E/DX2 = 0.9392 ! ! D9 66.3631 D2E/DX2 = 0.2647 ! ! D10 68.4635 D2E/DX2 = 0.62 ! ! D11 -91.2127 D2E/DX2 = 0.0991 ! ! D12 -177.7466 D2E/DX2 = 0.1372 ! ! D13 35.8132 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 H 1 1.076424( 1) 3 3 H 1 1.074922( 2) 2 113.509( 16) 4 4 C 1 1.398317( 3) 3 118.340( 17) 2 145.665( 30) 0 5 5 C 4 1.380119( 4) 1 120.491( 18) 3 36.977( 31) 0 6 6 H 5 1.073592( 5) 4 119.419( 19) 1 -34.641( 32) 0 7 7 H 5 1.075615( 6) 4 119.464( 20) 1 176.400( 33) 0 8 8 H 4 1.075855( 7) 1 118.013( 21) 5 159.712( 34) 0 9 9 H 5 2.470905( 8) 4 126.772( 22) 1 67.060( 35) 0 10 10 C 5 2.048454( 9) 4 101.389( 23) 1 68.111( 36) 0 11 11 C 10 1.380118( 10) 5 101.388( 24) 4 -55.079( 37) 0 12 12 H 10 1.073592( 11) 5 95.244( 25) 4 66.346( 38) 0 13 13 C 11 1.398315( 12) 10 120.492( 26) 5 68.111( 39) 0 14 14 H 11 1.075855( 13) 10 118.375( 27) 5 -91.530( 40) 0 15 15 H 13 1.076425( 14) 11 118.547( 28) 10 -179.096( 41) 0 16 16 H 13 1.074922( 15) 11 118.340( 29) 10 36.979( 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 1 0 0.000000 0.000000 1.076424 3 1 0 0.985698 0.000000 -0.428785 4 6 0 -1.014083 0.694161 -0.667133 5 6 0 -1.064657 0.705484 -2.046279 6 1 0 -0.149461 0.706565 -2.607540 7 1 0 -1.884072 1.195492 -2.541655 8 1 0 -1.911190 0.926658 -0.120683 9 1 0 -1.527279 -1.219036 -3.525325 10 6 0 -1.529824 -1.248169 -2.450041 11 6 0 -0.517863 -1.911948 -1.786671 12 1 0 -2.509356 -1.208281 -2.012405 13 6 0 -0.458162 -1.900036 -0.389682 14 1 0 0.381447 -2.145844 -2.328889 15 1 0 0.352918 -2.415760 0.094951 16 1 0 -1.380531 -1.940290 0.160838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076424 0.000000 3 H 1.074922 1.799237 0.000000 4 C 1.398317 2.133123 2.130210 0.000000 5 C 2.412148 3.373792 2.705171 1.380119 0.000000 6 H 2.705704 3.754086 2.556324 2.124359 1.073592 7 H 3.382150 4.250815 3.758857 2.126510 1.075615 8 H 2.127418 2.438115 3.057055 1.075855 2.115054 9 H 4.030700 4.999472 4.170091 3.477492 2.470905 10 C 3.146583 4.041564 3.459949 2.686521 2.048454 11 C 2.667568 3.481528 2.785695 2.879480 2.686509 12 H 3.436071 4.159047 4.022835 2.768553 2.398083 13 C 1.992963 2.443260 2.386713 2.667562 3.146567 14 H 3.189650 4.043056 2.929191 3.574152 3.209541 15 H 2.443248 2.631299 2.551589 3.481533 4.041849 16 H 2.386726 2.551252 3.116315 2.785705 3.459951 6 7 8 9 10 6 H 0.000000 7 H 1.803404 0.000000 8 H 3.055583 2.436004 0.000000 9 H 2.539419 2.631511 4.042645 0.000000 10 C 2.398164 2.470903 3.209552 1.075682 0.000000 11 C 2.768782 3.477458 3.574152 2.126491 1.380118 12 H 3.096760 2.539529 2.914512 1.803750 1.073592 13 C 3.436358 4.030695 3.189648 3.382163 2.412149 14 H 2.914746 4.042569 4.424096 2.435912 2.115054 15 H 4.159898 4.999696 4.042826 4.251316 3.374162 16 H 4.023095 4.170150 2.929206 3.758928 2.705182 11 12 13 14 15 11 C 0.000000 12 H 2.124182 0.000000 13 C 1.398315 2.705393 0.000000 14 H 1.075855 3.055474 2.127413 0.000000 15 H 2.133679 3.753873 1.076425 2.438989 0.000000 16 H 2.130209 2.555987 1.074922 3.057050 1.798682 16 16 H 0.000000 Interatomic angles: H2-C1-H3=113.5093 H2-C1-C4=118.496 H3-C1-C4=118.3403 C1-C4-C5=120.4914 C4-C5-H6=119.4188 C4-C5-H7=119.4643 H6-C5-H7=114.0909 C1-C4-H8=118.0134 C5-C4-H8=118.3746 C4-C5-H9=126.7721 H6-C5-H9= 81.2256 H7-C5-H9= 86.3599 C4-C5-C10=101.3887 H6-C5-C10= 95.2496 H7-C5-C10= 99.8289 H9-C5-C10= 25.4011 C5-C10-C11=101.388 C5-C10-H12= 95.2444 C11-C10-H12=119.4021 C10-C11-C13=120.4917 C10-C11-H14=118.3746 C13-C11-H14=118.0131 C11-C13-H15=118.5475 C11-C13-H16=118.3404 H15-C13-H16=113.4553 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 0.963204 1.208218 0.254920 2 1 0 1.300605 2.124636 -0.197877 3 1 0 0.829361 1.279642 1.319083 4 6 0 1.412700 -0.004044 -0.277683 5 6 0 0.991136 -1.203766 0.258675 6 1 0 0.816755 -1.276649 1.315500 7 1 0 1.300713 -2.126178 -0.199872 8 1 0 1.804255 -0.001461 -1.279751 9 1 0 -1.300262 -2.126484 0.199853 10 6 0 -0.990885 -1.203967 -0.258776 11 6 0 -1.412711 -0.004395 0.277710 12 1 0 -0.816387 -1.276346 -1.315616 13 6 0 -0.963485 1.208023 -0.254757 14 1 0 -1.804266 -0.002006 1.279779 15 1 0 -1.300854 2.124831 0.197279 16 1 0 -0.829674 1.279605 -1.318913 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916741 4.0325671 2.4715142 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 231.7646639964 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) = -231.619780290 A.U. after 13 cycles Convg = 0.4362D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000473807 -0.008023266 -0.000727633 2 1 0.000137656 0.000020502 -0.000045131 3 1 0.000077114 0.000236868 0.000114617 4 6 -0.001152757 0.000584240 -0.001969167 5 6 0.001409299 0.007350288 0.002653865 6 1 -0.000013599 -0.000377004 0.000035565 7 1 -0.000079808 0.000038773 0.000031342 8 1 -0.000023181 0.000049752 -0.000068310 9 1 0.000023694 -0.000029364 -0.000005336 10 6 -0.000650396 -0.007806237 -0.001257522 11 6 -0.000857049 0.000701442 -0.002020021 12 1 0.000112497 0.000307806 0.000133482 13 6 0.001660907 0.007218358 0.003267853 14 1 -0.000048163 -0.000005032 -0.000073747 15 1 -0.000057964 -0.000028233 -0.000034285 16 1 -0.000064441 -0.000238892 -0.000035571 ------------------------------------------------------------------- Cartesian Forces: Max 0.008023266 RMS 0.002362821 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000045( 1) 3 H 1 0.000025( 2) 2 -0.000280( 16) 4 C 1 0.003353( 3) 3 -0.000265( 17) 2 -0.000038( 30) 0 5 C 4 -0.002688( 4) 1 -0.006991( 18) 3 0.000317( 31) 0 6 H 5 -0.000031( 5) 4 -0.000054( 19) 1 0.000666( 32) 0 7 H 5 0.000064( 6) 4 -0.000139( 20) 1 -0.000015( 33) 0 8 H 4 -0.000005( 7) 1 0.000176( 21) 5 0.000025( 34) 0 9 H 5 0.000022( 8) 4 -0.000051( 22) 1 -0.000110( 35) 0 10 C 5 -0.000160( 9) 4 -0.029417( 23) 1 -0.014998( 36) 0 11 C 10 -0.002683( 10) 5 -0.029797( 24) 4 0.001007( 37) 0 12 H 10 -0.000037( 11) 5 -0.000697( 25) 4 -0.000155( 38) 0 13 C 11 0.003320( 12) 10 -0.007187( 26) 5 -0.014383( 39) 0 14 H 11 -0.000002( 13) 10 -0.000156( 27) 5 -0.000078( 40) 0 15 H 13 -0.000046( 14) 11 -0.000035( 28) 10 -0.000097( 41) 0 16 H 13 0.000046( 15) 11 -0.000143( 29) 10 0.000421( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.029796579 RMS 0.007439903 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39274 B2 0.00300 0.39502 B3 0.00386 0.00347 0.48071 B4 0.00180 0.00225 0.09425 0.50761 B5 -0.00004 0.00057 0.00215 0.00454 0.39503 B6 0.00018 -0.00004 0.00062 0.00363 0.00300 B7 0.00111 -0.00033 0.00646 0.00620 -0.00033 B8 0.00010 0.00012 0.00410 -0.00420 0.00039 B9 0.00102 0.00074 -0.00860 0.03478 0.00079 B10 -0.00039 0.00247 0.02722 -0.08886 -0.00049 B11 -0.00003 0.00002 0.00141 -0.00049 -0.00041 B12 -0.00182 -0.00060 -0.07111 0.02722 0.00141 B13 -0.00006 0.00033 0.00007 -0.00019 0.00033 B14 0.00059 0.00068 -0.00182 -0.00039 -0.00003 B15 0.00068 -0.00041 -0.00060 0.00247 0.00002 A1 0.00265 0.02121 -0.03038 -0.02068 -0.00100 A2 -0.01788 0.02008 0.01235 -0.01379 0.00158 A3 0.01137 -0.00383 0.13926 0.07957 -0.00851 A4 -0.00058 0.00207 -0.00719 0.04612 0.00199 A5 0.00174 -0.00002 0.00643 0.04257 -0.01820 A6 -0.00157 0.00482 0.03986 -0.03747 -0.00437 A7 -0.00019 -0.00056 -0.01454 0.01023 0.00257 A8 0.00728 0.00961 0.20732 -0.04476 -0.00451 A9 0.00464 0.00933 0.14344 -0.19958 -0.00589 A10 0.00002 0.00023 0.01593 -0.02005 -0.00024 A11 0.00219 0.00178 -0.00971 -0.08656 -0.00056 A12 0.00024 -0.00004 0.00116 -0.00055 0.00040 A13 -0.00042 -0.00006 0.01083 0.00125 -0.00008 A14 -0.00021 0.00058 0.00204 -0.00246 -0.00019 D1 0.00823 -0.00036 0.02345 -0.03616 -0.00150 D2 -0.00268 -0.00249 -0.01160 -0.02777 -0.00278 D3 0.00018 0.00109 -0.01490 0.02609 0.01201 D4 -0.00030 0.00168 0.01085 -0.01680 -0.00952 D5 -0.00036 0.00042 -0.00229 0.00985 0.00184 D6 0.00004 0.00009 0.00368 -0.00474 -0.00022 D7 0.00195 0.00032 0.14838 -0.03720 -0.00569 D8 -0.00349 -0.00009 0.04201 -0.03640 -0.00439 D9 0.00004 -0.00012 -0.00023 -0.00149 0.00053 D10 0.00036 0.00603 0.09053 -0.13465 -0.00238 D11 0.00006 -0.00094 0.00098 0.00050 -0.00088 D12 -0.00030 0.00004 0.03667 0.00266 -0.00030 D13 -0.00004 -0.00006 -0.01339 0.00374 0.00016 B6 B7 B8 B9 B10 B6 0.39274 B7 0.00111 0.38877 B8 0.00053 0.00009 0.15924 B9 0.00080 -0.00014 -0.06474 0.18844 B10 -0.00065 -0.00019 -0.01083 0.04512 0.50761 B11 0.00068 0.00033 0.00017 0.00229 0.00454 B12 -0.00016 0.00007 0.00413 -0.00822 0.09425 B13 -0.00006 -0.00005 0.00082 -0.00041 0.00620 B14 0.00003 -0.00006 -0.00025 0.00154 0.00180 B15 -0.00003 0.00033 0.00070 0.00003 0.00225 A1 -0.00130 0.00170 -0.00030 -0.00369 0.00054 A2 -0.00194 0.00695 -0.00044 -0.00569 -0.00269 A3 0.00761 -0.02323 -0.00100 0.04549 -0.08613 A4 -0.01821 0.00534 -0.00029 -0.00632 0.00455 A5 0.00251 -0.00186 -0.00016 -0.00586 0.00103 A6 0.00133 0.00124 0.00054 -0.00088 0.00033 A7 0.00157 -0.00061 0.76660 -0.16102 0.06087 A8 -0.00334 0.00039 -0.77169 0.48240 -0.24441 A9 0.00147 -0.00017 -0.00102 0.34098 -0.08263 A10 0.00002 0.00102 0.00095 0.03384 -0.04219 A11 0.00018 0.00016 -0.00447 0.05279 0.11654 A12 -0.00025 0.00000 -0.00109 0.00015 0.03903 A13 -0.00006 0.00021 0.00073 -0.00580 -0.00337 A14 0.00003 -0.00016 0.00028 -0.00722 -0.00468 D1 0.00110 -0.00072 -0.00113 -0.01471 0.00297 D2 0.00012 -0.00049 0.00008 0.01830 0.00639 D3 0.01059 0.00069 0.00304 -0.03697 0.01715 D4 -0.00790 -0.00020 -0.00186 0.01725 -0.00862 D5 -0.00081 0.00622 -0.00010 -0.00166 -0.00064 D6 -0.00056 0.00063 -0.03536 0.01494 0.05856 D7 -0.00104 0.00005 0.02865 0.14224 -0.20124 D8 0.00097 0.00149 -0.00074 -0.00234 -0.03757 D9 -0.00021 0.00015 -0.00089 -0.00499 0.03492 D10 -0.00017 0.00124 0.00523 0.12310 -0.03461 D11 -0.00002 -0.00001 0.00781 -0.00755 0.00195 D12 -0.00018 -0.00036 -0.00102 -0.01343 -0.03891 D13 0.00003 0.00090 0.00074 0.03229 0.01114 B11 B12 B13 B14 B15 B11 0.39503 B12 0.00215 0.48071 B13 -0.00033 0.00646 0.38877 B14 -0.00004 0.00386 0.00111 0.39274 B15 0.00057 0.00347 -0.00033 0.00300 0.39502 A1 -0.00011 0.01300 -0.00039 0.00018 0.00007 A2 -0.00021 0.00425 -0.00044 0.00005 0.00064 A3 -0.00077 -0.01097 0.00016 0.00195 0.00199 A4 0.00058 -0.00497 -0.00016 0.00004 -0.00018 A5 -0.00006 -0.00197 0.00021 -0.00006 -0.00008 A6 -0.00004 -0.00146 0.00000 -0.00025 0.00040 A7 0.01444 -0.00929 0.00341 0.00207 -0.00250 A8 -0.02074 0.13926 -0.00427 0.00249 0.01154 A9 -0.00781 0.20602 -0.00141 0.00640 0.00885 A10 -0.01368 0.01839 -0.00234 -0.00002 -0.00181 A11 -0.00407 0.10145 -0.02323 0.01277 -0.00828 A12 0.00482 -0.03838 0.00123 0.00133 -0.00437 A13 -0.00002 0.03935 -0.00186 0.00252 -0.01820 A14 0.00207 0.04361 0.00534 -0.01821 0.00199 D1 -0.00030 0.03779 -0.00021 -0.00047 0.00001 D2 -0.00014 0.02329 0.00054 -0.00034 -0.00001 D3 0.00006 -0.01325 -0.00090 -0.00003 -0.00016 D4 -0.00004 0.00917 0.00036 0.00018 0.00030 D5 0.00094 -0.00057 0.00001 0.00002 0.00088 D6 -0.03838 0.01903 -0.00344 0.00268 0.00125 D7 0.03511 0.07656 0.00522 -0.00242 0.00371 D8 -0.02208 0.05197 -0.00531 -0.00136 -0.00123 D9 -0.00218 -0.00177 0.00483 -0.00061 0.00160 D10 -0.00300 0.15778 0.00739 0.00105 0.00502 D11 -0.00042 -0.00978 -0.00622 0.00081 -0.00184 D12 -0.00168 0.00497 0.00020 0.00790 0.00952 D13 -0.00109 -0.01657 -0.00069 -0.01059 -0.01201 A1 A2 A3 A4 A5 A1 0.25974 A2 0.11774 0.28599 A3 -0.05806 -0.02167 0.64994 A4 -0.00126 0.00084 -0.01931 0.26425 A5 -0.00536 -0.00459 0.03546 0.09129 0.26273 A6 0.00446 0.02302 0.13974 -0.02219 0.00600 A7 0.00064 0.00163 0.00535 -0.00030 -0.00170 A8 -0.05723 -0.04360 0.22281 0.03192 0.01972 A9 -0.02900 -0.04920 -0.04863 0.02247 -0.00073 A10 -0.00145 -0.00219 -0.01028 -0.00292 0.00285 A11 -0.00180 0.00900 -0.00901 0.00154 -0.00186 A12 0.00013 0.00077 0.00250 -0.00078 0.00067 A13 -0.00166 -0.00216 -0.00799 0.00031 0.00043 A14 0.00100 0.00134 0.00584 0.00049 0.00031 D1 -0.02511 -0.05845 -0.09715 -0.00123 0.00172 D2 0.03588 -0.03153 -0.11279 -0.00268 -0.00125 D3 0.00102 0.00155 0.00296 -0.01485 -0.05217 D4 -0.00282 -0.00029 -0.01066 0.05150 0.01982 D5 0.00483 -0.01076 -0.03143 -0.00454 0.00414 D6 -0.00032 -0.00048 -0.00712 -0.00168 0.00307 D7 -0.01573 -0.05839 -0.01982 -0.00878 0.02201 D8 0.01436 -0.04320 -0.24194 0.00190 0.00027 D9 -0.00009 -0.00012 -0.00098 -0.00034 0.00013 D10 -0.00837 -0.04232 -0.19217 0.00497 0.00019 D11 0.00003 0.00104 0.00278 0.00079 0.00009 D12 -0.00218 -0.00021 -0.01438 0.00101 0.00072 D13 0.00176 -0.00262 -0.02141 -0.00137 -0.00032 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00049 5.93699 A8 0.00477 -5.91625 6.89778 A9 0.00088 -0.04740 0.48611 0.91481 A10 -0.00114 -0.03456 -0.00810 -0.00327 0.19518 A11 -0.00313 0.05334 -0.09625 0.20450 -0.00845 A12 0.00037 -0.00575 0.00375 -0.00991 -0.00652 A13 0.00067 0.00808 -0.03223 -0.05654 -0.00029 A14 -0.00078 -0.00419 -0.03893 -0.03582 -0.00169 D1 -0.00046 0.00272 -0.18097 -0.08586 -0.00290 D2 0.00095 -0.00107 -0.04299 0.07979 0.00097 D3 -0.00881 -0.01002 0.09859 0.03366 -0.00746 D4 -0.00456 0.00788 -0.08625 -0.01910 -0.00668 D5 -0.02716 0.00001 -0.00316 -0.00264 0.00013 D6 -0.00061 -0.14640 0.14615 -0.09482 0.06617 D7 0.00327 0.16563 0.10960 0.27087 -0.07260 D8 0.00447 0.13873 -0.18515 -0.04660 0.04837 D9 0.00010 -0.10404 0.11892 -0.03095 -0.00460 D10 0.00291 -0.01326 0.21903 0.27155 -0.03411 D11 -0.00030 -0.02418 0.02648 -0.00203 -0.02619 D12 0.00072 0.00490 -0.08518 -0.17272 -0.00163 D13 0.00081 -0.00346 0.16282 0.13140 0.00717 A11 A12 A13 A14 D1 A11 0.65134 A12 0.14119 0.29825 A13 -0.00208 0.00600 0.26273 A14 -0.01502 -0.02219 0.09129 0.26424 D1 -0.01756 -0.00096 0.00012 0.00020 0.15259 D2 -0.03733 -0.00165 0.00174 -0.00191 0.10856 D3 0.00801 -0.00081 0.00032 0.00137 0.00179 D4 -0.00441 -0.00072 -0.00072 -0.00101 -0.00226 D5 -0.00191 0.00030 -0.00009 -0.00079 0.01692 D6 0.04374 -0.00791 0.00995 0.00189 -0.00015 D7 -0.24003 0.00522 -0.01443 -0.04127 -0.03602 D8 -0.21779 -0.02830 0.02757 -0.04164 0.05952 D9 -0.00195 0.01788 0.00029 0.00117 0.00019 D10 -0.06373 -0.03255 -0.00192 -0.05555 -0.02050 D11 0.03166 0.02716 -0.00414 0.00454 -0.00016 D12 -0.10431 0.00456 -0.01983 -0.05150 -0.00437 D13 -0.00249 0.00881 0.05218 0.01485 0.00676 D2 D3 D4 D5 D6 D2 0.22474 D3 -0.00435 0.15260 D4 -0.00121 -0.03252 0.13720 D5 0.03700 -0.01957 -0.01552 0.09907 D6 0.00109 0.00072 -0.00237 0.00012 0.88663 D7 0.16810 -0.07265 -0.07559 -0.00516 -0.89407 D8 0.18317 -0.00875 0.00559 -0.00262 0.25318 D9 -0.00007 0.00032 -0.00273 -0.00098 0.22436 D10 0.09631 0.01770 -0.01249 -0.00285 0.00542 D11 0.00003 -0.00042 -0.00010 -0.00177 0.00251 D12 0.00174 0.00250 -0.00198 -0.00010 -0.00426 D13 0.01244 -0.00329 0.00250 -0.00042 0.00121 D7 D8 D9 D10 D11 D7 1.57942 D8 0.16861 0.93923 D9 -0.22234 -0.14016 0.26474 D10 0.26891 0.41820 0.00532 0.62004 D11 0.00158 -0.00037 0.00323 -0.05812 0.09907 D12 -0.01688 0.05508 -0.00215 -0.02247 -0.01552 D13 0.11656 0.12689 0.00108 0.22117 -0.01956 D12 D13 D12 0.13720 D13 -0.03253 0.15259 ANGLE THETA= 146.93838 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 23 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03415 0.00000 0.00000 0.00000 0.00000 2.03414 B2 2.03131 0.00000 0.00000 0.00002 0.00002 2.03132 B3 2.64244 0.00009 0.00000 0.00014 0.00014 2.64257 B4 2.60805 0.00011 0.00000 0.00026 0.00026 2.60830 B5 2.02879 0.00002 0.00000 0.00003 0.00003 2.02882 B6 2.03262 0.00000 0.00000 -0.00001 -0.00001 2.03261 B7 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 B8 4.66933 0.00000 0.00000 0.00026 0.00026 4.66960 B9 3.87102 -0.00003 0.00000 -0.00001 -0.00001 3.87101 B10 2.60805 0.00012 0.00000 0.00026 0.00026 2.60831 B11 2.02879 0.00001 0.00000 0.00002 0.00002 2.02882 B12 2.64243 0.00008 0.00000 0.00015 0.00015 2.64258 B13 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 B14 2.03415 0.00000 0.00000 0.00000 0.00000 2.03415 B15 2.03131 0.00002 0.00000 0.00002 0.00002 2.03133 A1 1.98111 -0.00013 0.00000 -0.00026 -0.00026 1.98085 A2 2.06543 -0.00009 0.00000 -0.00018 -0.00018 2.06525 A3 2.10297 0.00004 0.00000 0.00008 0.00008 2.10305 A4 2.08425 -0.00009 0.00000 -0.00027 -0.00027 2.08398 A5 2.08505 -0.00007 0.00000 -0.00017 -0.00017 2.08488 A6 2.05972 0.00000 0.00000 0.00003 0.00003 2.05975 A7 2.21259 -0.00008 0.00000 -0.00016 -0.00016 2.21243 A8 1.76957 -0.00001 0.00000 -0.00008 -0.00008 1.76949 A9 1.76956 -0.00005 0.00000 -0.00007 -0.00007 1.76948 A10 1.66233 -0.00003 0.00000 -0.00008 -0.00008 1.66225 A11 2.10298 0.00004 0.00000 0.00006 0.00006 2.10304 A12 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 A13 2.06904 -0.00007 0.00000 -0.00015 -0.00015 2.06889 A14 2.06543 -0.00008 0.00000 -0.00022 -0.00022 2.06522 D1 2.54234 0.00003 0.00000 0.00028 0.00028 2.54261 D2 0.64538 -0.00009 0.00000 -0.00042 -0.00042 0.64496 D3 -0.60460 0.00008 0.00000 0.00039 0.00039 -0.60421 D4 3.07875 0.00001 0.00000 0.00018 0.00018 3.07894 D5 2.78751 0.00003 0.00000 0.00030 0.00030 2.78781 D6 1.17041 0.00000 0.00000 0.00008 0.00008 1.17049 D7 1.18876 -0.00004 0.00000 0.00009 0.00009 1.18885 D8 -0.96131 -0.00001 0.00000 0.00000 0.00000 -0.96131 D9 1.15796 -0.00002 0.00000 -0.00009 -0.00009 1.15787 D10 1.18876 -0.00001 0.00000 0.00010 0.00010 1.18885 D11 -1.59750 -0.00004 0.00000 -0.00022 -0.00022 -1.59772 D12 -3.12581 -0.00002 0.00000 -0.00014 -0.00014 -3.12595 D13 0.64540 -0.00011 0.00000 -0.00046 -0.00046 0.64493 Item Value Threshold Pt 1 Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000463 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in energy=-1.532337D-07 Optimization completed. -- Optimized point # 1 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0764 -DE/DX = 0.0 ! ! B2 1.0749 -DE/DX = 0.0 ! ! B3 1.3984 -DE/DX = 0.0034 ! ! B4 1.3803 -DE/DX = -0.0027 ! ! B5 1.0736 -DE/DX = 0.0 ! ! B6 1.0756 -DE/DX = 0.0001 ! ! B7 1.0758 -DE/DX = 0.0 ! ! B8 2.471 -DE/DX = 0.0 ! ! B9 2.0484 -DE/DX = -0.0002 ! ! B10 1.3803 -DE/DX = -0.0027 ! ! B11 1.0736 -DE/DX = 0.0 ! ! B12 1.3984 -DE/DX = 0.0033 ! ! B13 1.0758 -DE/DX = 0.0 ! ! B14 1.0764 -DE/DX = 0.0 ! ! B15 1.0749 -DE/DX = 0.0 ! ! A1 113.4942 -DE/DX = -0.0003 ! ! A2 118.3302 -DE/DX = -0.0003 ! ! A3 120.496 -DE/DX = -0.007 ! ! A4 119.4033 -DE/DX = -0.0001 ! ! A5 119.4546 -DE/DX = -0.0001 ! ! A6 118.0148 -DE/DX = 0.0002 ! ! A7 126.7632 -DE/DX = -0.0001 ! ! A8 101.3841 -DE/DX = -0.0294 ! ! A9 101.3839 -DE/DX = -0.0298 ! ! A10 95.2401 -DE/DX = -0.0007 ! ! A11 120.4954 -DE/DX = -0.0072 ! ! A12 118.374 -DE/DX = -0.0002 ! ! A13 118.5387 -DE/DX = 0.0 ! ! A14 118.3281 -DE/DX = -0.0001 ! ! D1 145.681 -DE/DX = 0.0 ! ! D2 36.9533 -DE/DX = 0.0003 ! ! D3 -34.6187 -DE/DX = 0.0007 ! ! D4 176.4102 -DE/DX = 0.0 ! ! D5 159.7297 -DE/DX = 0.0 ! ! D6 67.0641 -DE/DX = -0.0001 ! ! D7 68.1162 -DE/DX = -0.015 ! ! D8 -55.079 -DE/DX = 0.001 ! ! D9 66.3411 -DE/DX = -0.0002 ! ! D10 68.1164 -DE/DX = -0.0144 ! ! D11 -91.5424 -DE/DX = -0.0001 ! ! D12 -179.1039 -DE/DX = -0.0001 ! ! D13 36.952 -DE/DX = 0.0004 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.16760 NET REACTION COORDINATE UP TO THIS POINT = 0.09718 # 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 H 1 1.076597( 1) 3 3 H 1 1.075347( 2) 2 113.253( 16) 4 4 C 1 1.403416( 3) 3 118.015( 17) 2 144.474( 30) 0 5 5 C 4 1.376083( 4) 1 120.514( 18) 3 37.477( 31) 0 6 6 H 5 1.073448( 5) 4 119.608( 19) 1 -33.914( 32) 0 7 7 H 5 1.075340( 6) 4 119.641( 20) 1 175.730( 33) 0 8 8 H 4 1.075705( 7) 1 117.923( 21) 5 159.808( 34) 0 9 9 H 5 2.478429( 8) 4 126.426( 22) 1 66.943( 35) 0 10 10 C 5 2.062954( 9) 4 101.124( 23) 1 67.950( 36) 0 11 11 C 10 1.376134( 10) 5 101.126( 24) 4 -55.127( 37) 0 12 12 H 10 1.073405( 11) 5 94.600( 25) 4 66.305( 38) 0 13 13 C 11 1.403509( 12) 10 120.506( 26) 5 67.953( 39) 0 14 14 H 11 1.075675( 13) 10 118.465( 27) 5 -91.751( 40) 0 15 15 H 13 1.076599( 14) 11 118.247( 28) 10 -179.830( 41) 0 16 16 H 13 1.075471( 15) 11 117.985( 29) 10 37.449( 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 1 0 0.000000 0.000000 1.076597 3 1 0 0.987996 0.000000 -0.424541 4 6 0 -1.003733 0.719932 -0.666180 5 6 0 -1.047806 0.748089 -2.041269 6 1 0 -0.132457 0.729893 -2.601711 7 1 0 -1.861626 1.246204 -2.537186 8 1 0 -1.898371 0.960490 -0.119466 9 1 0 -1.532393 -1.167251 -3.537685 10 6 0 -1.539211 -1.210394 -2.463937 11 6 0 -0.537647 -1.884055 -1.803033 12 1 0 -2.517269 -1.150227 -2.025780 13 6 0 -0.479330 -1.877013 -0.400754 14 1 0 0.360170 -2.126763 -2.343492 15 1 0 0.321370 -2.413803 0.078622 16 1 0 -1.406254 -1.917883 0.143102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076597 0.000000 3 H 1.075347 1.797095 0.000000 4 C 1.403416 2.136131 2.131590 0.000000 5 C 2.413361 3.373222 2.705169 1.376083 0.000000 6 H 2.705400 3.752365 2.555040 2.122617 1.073448 7 H 3.384670 4.251836 3.759872 2.124525 1.075340 8 H 2.130874 2.440680 3.057241 1.075705 2.112322 9 H 4.028141 5.000231 4.172110 3.476562 2.478429 10 C 3.147254 4.045937 3.465684 2.691622 2.062954 11 C 2.662641 3.482959 2.788816 2.879309 2.691691 12 H 3.429788 4.157452 4.021675 2.763476 2.400659 13 C 1.978267 2.436289 2.382601 2.662625 3.147318 14 H 3.185089 4.043495 2.932517 3.574531 3.215354 15 H 2.436372 2.631669 2.554214 3.482948 4.045509 16 H 2.382499 2.554846 3.119764 2.788374 3.465164 6 7 8 9 10 6 H 0.000000 7 H 1.805759 0.000000 8 H 3.055024 2.434822 0.000000 9 H 2.536735 2.633278 4.042950 0.000000 10 C 2.400552 2.478747 3.215320 1.074636 0.000000 11 C 2.763112 3.477128 3.574550 2.124228 1.376134 12 H 3.090934 2.536589 2.910703 1.804474 1.073405 13 C 3.429357 4.028594 3.185000 3.384234 2.413390 14 H 2.910299 4.043612 4.424751 2.434862 2.112318 15 H 4.156077 5.000358 4.043803 4.250648 3.372620 16 H 4.020855 4.171661 2.931919 3.758663 2.704602 11 12 13 14 15 11 C 0.000000 12 H 2.122974 0.000000 13 C 1.403509 2.705942 0.000000 14 H 1.075675 3.055194 2.131048 0.000000 15 H 2.135222 3.752733 1.076599 2.439371 0.000000 16 H 2.131447 2.554936 1.075471 3.057291 1.798549 16 16 H 0.000000 Interatomic angles: H2-C1-H3=113.2531 H2-C1-C4=118.3388 H3-C1-C4=118.0153 C1-C4-C5=120.5137 C4-C5-H6=119.6078 C4-C5-H7=119.6405 H6-C5-H7=114.3566 C1-C4-H8=117.923 C5-C4-H8=118.4674 C4-C5-H9=126.4264 H6-C5-H9= 80.7 H7-C5-H9= 86.0755 C4-C5-C10=101.1245 H6-C5-C10= 94.592 H7-C5-C10= 99.4971 H9-C5-C10= 25.3182 C5-C10-C11=101.1265 C5-C10-H12= 94.6 C11-C10-H12=119.6407 C10-C11-C13=120.5058 C10-C11-H14=118.4651 C13-C11-H14=117.9336 C11-C13-H15=118.2474 C11-C13-H16=117.9853 H15-C13-H16=113.3838 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 -0.956145 1.209559 -0.253647 2 1 0 -1.301161 2.125100 0.195587 3 1 0 -0.831873 1.280133 -1.319455 4 6 0 -1.412596 -0.006541 0.277700 5 6 0 -0.998066 -1.203429 -0.260100 6 1 0 -0.812141 -1.274827 -1.314910 7 1 0 -1.301244 -2.126733 0.200279 8 1 0 -1.804986 -0.002972 1.279278 9 1 0 1.301445 -2.126054 -0.199928 10 6 0 0.998288 -1.203265 0.259851 11 6 0 1.412628 -0.006166 -0.277756 12 1 0 0.812545 -1.275560 1.314589 13 6 0 0.955876 1.209746 0.254008 14 1 0 1.805012 -0.002396 -1.279303 15 1 0 1.301143 2.124592 -0.196450 16 1 0 0.831351 1.279301 1.319979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5894088 4.0324745 2.4708134 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 231.7424544603 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) = -231.620375260 A.U. after 13 cycles Convg = 0.4917D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000721321 -0.011905957 -0.001621464 2 1 -0.000054602 0.000081172 -0.000037778 3 1 0.000094546 0.000374597 0.000140731 4 6 -0.001495885 0.000946669 -0.003007681 5 6 0.002532749 0.010672811 0.004754050 6 1 -0.000278312 -0.000411796 -0.000033652 7 1 -0.000040538 0.000092632 -0.000114100 8 1 -0.000134777 0.000097929 -0.000049284 9 1 0.000019630 0.000010058 -0.000669672 10 6 -0.000803699 -0.011899233 -0.000922033 11 6 -0.001730530 0.001204102 -0.002905595 12 1 0.000259779 0.000416824 0.000121691 13 6 0.002333092 0.010890015 0.004386613 14 1 0.000041007 -0.000028742 -0.000166901 15 1 -0.000167755 -0.000036830 0.000117159 16 1 0.000146617 -0.000504252 0.000007915 ------------------------------------------------------------------- Cartesian Forces: Max 0.011905957 RMS 0.003537876 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000038( 1) 3 H 1 0.000031( 2) 2 0.000111( 16) 4 C 1 0.004666( 3) 3 -0.000038( 17) 2 -0.000152( 30) 0 5 C 4 -0.004433( 4) 1 -0.010770( 18) 3 0.000660( 31) 0 6 H 5 -0.000213( 5) 4 0.000325( 19) 1 0.000743( 32) 0 7 H 5 0.000126( 6) 4 0.000128( 20) 1 0.000102( 33) 0 8 H 4 0.000109( 7) 1 0.000274( 21) 5 0.000024( 34) 0 9 H 5 0.000393( 8) 4 0.002535( 22) 1 -0.000154( 35) 0 10 C 5 -0.000189( 9) 4 -0.046421( 23) 1 -0.022224( 36) 0 11 C 10 -0.004497( 10) 5 -0.044349( 24) 4 0.001710( 37) 0 12 H 10 -0.000164( 11) 5 -0.000955( 25) 4 -0.000175( 38) 0 13 C 11 0.004656( 12) 10 -0.010928( 26) 5 -0.021422( 39) 0 14 H 11 0.000125( 13) 10 -0.000221( 27) 5 -0.000098( 40) 0 15 H 13 -0.000054( 14) 11 0.000313( 28) 10 -0.000231( 41) 0 16 H 13 -0.000103( 15) 11 0.000138( 29) 10 0.000916( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.046421275 RMS 0.011345475 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39274 B2 0.00300 0.39502 B3 0.00386 0.00347 0.48071 B4 0.00180 0.00225 0.09425 0.50761 B5 -0.00004 0.00057 0.00215 0.00454 0.39503 B6 0.00018 -0.00004 0.00062 0.00363 0.00300 B7 0.00111 -0.00033 0.00646 0.00620 -0.00033 B8 0.00010 0.00012 0.00410 -0.00420 0.00039 B9 0.00102 0.00074 -0.00860 0.03478 0.00079 B10 -0.00039 0.00247 0.02722 -0.08886 -0.00049 B11 -0.00003 0.00002 0.00141 -0.00049 -0.00041 B12 -0.00182 -0.00060 -0.07111 0.02722 0.00141 B13 -0.00006 0.00033 0.00007 -0.00019 0.00033 B14 0.00059 0.00068 -0.00182 -0.00039 -0.00003 B15 0.00068 -0.00041 -0.00060 0.00247 0.00002 A1 0.00265 0.02121 -0.03038 -0.02068 -0.00100 A2 -0.01788 0.02008 0.01235 -0.01379 0.00158 A3 0.01137 -0.00383 0.13926 0.07957 -0.00851 A4 -0.00058 0.00207 -0.00719 0.04612 0.00199 A5 0.00174 -0.00002 0.00643 0.04257 -0.01820 A6 -0.00157 0.00482 0.03986 -0.03747 -0.00437 A7 -0.00019 -0.00056 -0.01454 0.01023 0.00257 A8 0.00728 0.00961 0.20732 -0.04476 -0.00451 A9 0.00464 0.00933 0.14344 -0.19958 -0.00589 A10 0.00002 0.00023 0.01593 -0.02005 -0.00024 A11 0.00219 0.00178 -0.00971 -0.08656 -0.00056 A12 0.00024 -0.00004 0.00116 -0.00055 0.00040 A13 -0.00042 -0.00006 0.01083 0.00125 -0.00008 A14 -0.00021 0.00058 0.00204 -0.00246 -0.00019 D1 0.00823 -0.00036 0.02345 -0.03616 -0.00150 D2 -0.00268 -0.00249 -0.01160 -0.02777 -0.00278 D3 0.00018 0.00109 -0.01490 0.02609 0.01201 D4 -0.00030 0.00168 0.01085 -0.01680 -0.00952 D5 -0.00036 0.00042 -0.00229 0.00985 0.00184 D6 0.00004 0.00009 0.00368 -0.00474 -0.00022 D7 0.00195 0.00032 0.14838 -0.03720 -0.00569 D8 -0.00349 -0.00009 0.04201 -0.03640 -0.00439 D9 0.00004 -0.00012 -0.00023 -0.00149 0.00053 D10 0.00036 0.00603 0.09053 -0.13465 -0.00238 D11 0.00006 -0.00094 0.00098 0.00050 -0.00088 D12 -0.00030 0.00004 0.03667 0.00266 -0.00030 D13 -0.00004 -0.00006 -0.01339 0.00374 0.00016 B6 B7 B8 B9 B10 B6 0.39274 B7 0.00111 0.38877 B8 0.00053 0.00009 0.15924 B9 0.00080 -0.00014 -0.06474 0.18844 B10 -0.00065 -0.00019 -0.01083 0.04512 0.50761 B11 0.00068 0.00033 0.00017 0.00229 0.00454 B12 -0.00016 0.00007 0.00413 -0.00822 0.09425 B13 -0.00006 -0.00005 0.00082 -0.00041 0.00620 B14 0.00003 -0.00006 -0.00025 0.00154 0.00180 B15 -0.00003 0.00033 0.00070 0.00003 0.00225 A1 -0.00130 0.00170 -0.00030 -0.00369 0.00054 A2 -0.00194 0.00695 -0.00044 -0.00569 -0.00269 A3 0.00761 -0.02323 -0.00100 0.04549 -0.08613 A4 -0.01821 0.00534 -0.00029 -0.00632 0.00455 A5 0.00251 -0.00186 -0.00016 -0.00586 0.00103 A6 0.00133 0.00124 0.00054 -0.00088 0.00033 A7 0.00157 -0.00061 0.76660 -0.16102 0.06087 A8 -0.00334 0.00039 -0.77169 0.48240 -0.24441 A9 0.00147 -0.00017 -0.00102 0.34098 -0.08263 A10 0.00002 0.00102 0.00095 0.03384 -0.04219 A11 0.00018 0.00016 -0.00447 0.05279 0.11654 A12 -0.00025 0.00000 -0.00109 0.00015 0.03903 A13 -0.00006 0.00021 0.00073 -0.00580 -0.00337 A14 0.00003 -0.00016 0.00028 -0.00722 -0.00468 D1 0.00110 -0.00072 -0.00113 -0.01471 0.00297 D2 0.00012 -0.00049 0.00008 0.01830 0.00639 D3 0.01059 0.00069 0.00304 -0.03697 0.01715 D4 -0.00790 -0.00020 -0.00186 0.01725 -0.00862 D5 -0.00081 0.00622 -0.00010 -0.00166 -0.00064 D6 -0.00056 0.00063 -0.03536 0.01494 0.05856 D7 -0.00104 0.00005 0.02865 0.14224 -0.20124 D8 0.00097 0.00149 -0.00074 -0.00234 -0.03757 D9 -0.00021 0.00015 -0.00089 -0.00499 0.03492 D10 -0.00017 0.00124 0.00523 0.12310 -0.03461 D11 -0.00002 -0.00001 0.00781 -0.00755 0.00195 D12 -0.00018 -0.00036 -0.00102 -0.01343 -0.03891 D13 0.00003 0.00090 0.00074 0.03229 0.01114 B11 B12 B13 B14 B15 B11 0.39503 B12 0.00215 0.48071 B13 -0.00033 0.00646 0.38877 B14 -0.00004 0.00386 0.00111 0.39274 B15 0.00057 0.00347 -0.00033 0.00300 0.39502 A1 -0.00011 0.01300 -0.00039 0.00018 0.00007 A2 -0.00021 0.00425 -0.00044 0.00005 0.00064 A3 -0.00077 -0.01097 0.00016 0.00195 0.00199 A4 0.00058 -0.00497 -0.00016 0.00004 -0.00018 A5 -0.00006 -0.00197 0.00021 -0.00006 -0.00008 A6 -0.00004 -0.00146 0.00000 -0.00025 0.00040 A7 0.01444 -0.00929 0.00341 0.00207 -0.00250 A8 -0.02074 0.13926 -0.00427 0.00249 0.01154 A9 -0.00781 0.20602 -0.00141 0.00640 0.00885 A10 -0.01368 0.01839 -0.00234 -0.00002 -0.00181 A11 -0.00407 0.10145 -0.02323 0.01277 -0.00828 A12 0.00482 -0.03838 0.00123 0.00133 -0.00437 A13 -0.00002 0.03935 -0.00186 0.00252 -0.01820 A14 0.00207 0.04361 0.00534 -0.01821 0.00199 D1 -0.00030 0.03779 -0.00021 -0.00047 0.00001 D2 -0.00014 0.02329 0.00054 -0.00034 -0.00001 D3 0.00006 -0.01325 -0.00090 -0.00003 -0.00016 D4 -0.00004 0.00917 0.00036 0.00018 0.00030 D5 0.00094 -0.00057 0.00001 0.00002 0.00088 D6 -0.03838 0.01903 -0.00344 0.00268 0.00125 D7 0.03511 0.07656 0.00522 -0.00242 0.00371 D8 -0.02208 0.05197 -0.00531 -0.00136 -0.00123 D9 -0.00218 -0.00177 0.00483 -0.00061 0.00160 D10 -0.00300 0.15778 0.00739 0.00105 0.00502 D11 -0.00042 -0.00978 -0.00622 0.00081 -0.00184 D12 -0.00168 0.00497 0.00020 0.00790 0.00952 D13 -0.00109 -0.01657 -0.00069 -0.01059 -0.01201 A1 A2 A3 A4 A5 A1 0.25974 A2 0.11774 0.28599 A3 -0.05806 -0.02167 0.64994 A4 -0.00126 0.00084 -0.01931 0.26425 A5 -0.00536 -0.00459 0.03546 0.09129 0.26273 A6 0.00446 0.02302 0.13974 -0.02219 0.00600 A7 0.00064 0.00163 0.00535 -0.00030 -0.00170 A8 -0.05723 -0.04360 0.22281 0.03192 0.01972 A9 -0.02900 -0.04920 -0.04863 0.02247 -0.00073 A10 -0.00145 -0.00219 -0.01028 -0.00292 0.00285 A11 -0.00180 0.00900 -0.00901 0.00154 -0.00186 A12 0.00013 0.00077 0.00250 -0.00078 0.00067 A13 -0.00166 -0.00216 -0.00799 0.00031 0.00043 A14 0.00100 0.00134 0.00584 0.00049 0.00031 D1 -0.02511 -0.05845 -0.09715 -0.00123 0.00172 D2 0.03588 -0.03153 -0.11279 -0.00268 -0.00125 D3 0.00102 0.00155 0.00296 -0.01485 -0.05217 D4 -0.00282 -0.00029 -0.01066 0.05150 0.01982 D5 0.00483 -0.01076 -0.03143 -0.00454 0.00414 D6 -0.00032 -0.00048 -0.00712 -0.00168 0.00307 D7 -0.01573 -0.05839 -0.01982 -0.00878 0.02201 D8 0.01436 -0.04320 -0.24194 0.00190 0.00027 D9 -0.00009 -0.00012 -0.00098 -0.00034 0.00013 D10 -0.00837 -0.04232 -0.19217 0.00497 0.00019 D11 0.00003 0.00104 0.00278 0.00079 0.00009 D12 -0.00218 -0.00021 -0.01438 0.00101 0.00072 D13 0.00176 -0.00262 -0.02141 -0.00137 -0.00032 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00049 5.93699 A8 0.00477 -5.91625 6.89778 A9 0.00088 -0.04740 0.48611 0.91481 A10 -0.00114 -0.03456 -0.00810 -0.00327 0.19518 A11 -0.00313 0.05334 -0.09625 0.20450 -0.00845 A12 0.00037 -0.00575 0.00375 -0.00991 -0.00652 A13 0.00067 0.00808 -0.03223 -0.05654 -0.00029 A14 -0.00078 -0.00419 -0.03893 -0.03582 -0.00169 D1 -0.00046 0.00272 -0.18097 -0.08586 -0.00290 D2 0.00095 -0.00107 -0.04299 0.07979 0.00097 D3 -0.00881 -0.01002 0.09859 0.03366 -0.00746 D4 -0.00456 0.00788 -0.08625 -0.01910 -0.00668 D5 -0.02716 0.00001 -0.00316 -0.00264 0.00013 D6 -0.00061 -0.14640 0.14615 -0.09482 0.06617 D7 0.00327 0.16563 0.10960 0.27087 -0.07260 D8 0.00447 0.13873 -0.18515 -0.04660 0.04837 D9 0.00010 -0.10404 0.11892 -0.03095 -0.00460 D10 0.00291 -0.01326 0.21903 0.27155 -0.03411 D11 -0.00030 -0.02418 0.02648 -0.00203 -0.02619 D12 0.00072 0.00490 -0.08518 -0.17272 -0.00163 D13 0.00081 -0.00346 0.16282 0.13140 0.00717 A11 A12 A13 A14 D1 A11 0.65134 A12 0.14119 0.29825 A13 -0.00208 0.00600 0.26273 A14 -0.01502 -0.02219 0.09129 0.26424 D1 -0.01756 -0.00096 0.00012 0.00020 0.15259 D2 -0.03733 -0.00165 0.00174 -0.00191 0.10856 D3 0.00801 -0.00081 0.00032 0.00137 0.00179 D4 -0.00441 -0.00072 -0.00072 -0.00101 -0.00226 D5 -0.00191 0.00030 -0.00009 -0.00079 0.01692 D6 0.04374 -0.00791 0.00995 0.00189 -0.00015 D7 -0.24003 0.00522 -0.01443 -0.04127 -0.03602 D8 -0.21779 -0.02830 0.02757 -0.04164 0.05952 D9 -0.00195 0.01788 0.00029 0.00117 0.00019 D10 -0.06373 -0.03255 -0.00192 -0.05555 -0.02050 D11 0.03166 0.02716 -0.00414 0.00454 -0.00016 D12 -0.10431 0.00456 -0.01983 -0.05150 -0.00437 D13 -0.00249 0.00881 0.05218 0.01485 0.00676 D2 D3 D4 D5 D6 D2 0.22474 D3 -0.00435 0.15260 D4 -0.00121 -0.03252 0.13720 D5 0.03700 -0.01957 -0.01552 0.09907 D6 0.00109 0.00072 -0.00237 0.00012 0.88663 D7 0.16810 -0.07265 -0.07559 -0.00516 -0.89407 D8 0.18317 -0.00875 0.00559 -0.00262 0.25318 D9 -0.00007 0.00032 -0.00273 -0.00098 0.22436 D10 0.09631 0.01770 -0.01249 -0.00285 0.00542 D11 0.00003 -0.00042 -0.00010 -0.00177 0.00251 D12 0.00174 0.00250 -0.00198 -0.00010 -0.00426 D13 0.01244 -0.00329 0.00250 -0.00042 0.00121 D7 D8 D9 D10 D11 D7 1.57942 D8 0.16861 0.93923 D9 -0.22234 -0.14016 0.26474 D10 0.26891 0.41820 0.00532 0.62004 D11 0.00158 -0.00037 0.00323 -0.05812 0.09907 D12 -0.01688 0.05508 -0.00215 -0.02247 -0.01552 D13 0.11656 0.12689 0.00108 0.22117 -0.01956 D12 D13 D12 0.13720 D13 -0.03253 0.15259 ANGLE THETA= 144.38806 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 34 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03447 0.00007 0.00000 0.00012 0.00012 2.03460 B2 2.03211 -0.00002 0.00000 -0.00005 -0.00005 2.03206 B3 2.65207 -0.00008 0.00000 -0.00009 -0.00009 2.65199 B4 2.60042 -0.00011 0.00000 -0.00026 -0.00026 2.60016 B5 2.02852 -0.00015 0.00000 -0.00025 -0.00025 2.02827 B6 2.03210 0.00007 0.00000 0.00016 0.00016 2.03226 B7 2.03279 0.00013 0.00000 0.00023 0.00023 2.03301 B8 4.68355 0.00038 0.00000 0.00058 0.00058 4.68413 B9 3.89842 0.00002 0.00000 0.00000 0.00000 3.89842 B10 2.60052 -0.00024 0.00000 -0.00034 -0.00034 2.60017 B11 2.02844 -0.00011 0.00000 -0.00017 -0.00017 2.02827 B12 2.65225 -0.00013 0.00000 -0.00022 -0.00022 2.65203 B13 2.03273 0.00015 0.00000 0.00028 0.00028 2.03301 B14 2.03448 0.00005 0.00000 0.00012 0.00012 2.03459 B15 2.03235 -0.00016 0.00000 -0.00026 -0.00026 2.03208 A1 1.97664 0.00021 0.00000 0.00052 0.00052 1.97716 A2 2.05976 0.00006 0.00000 0.00000 0.00000 2.05976 A3 2.10336 -0.00002 0.00000 -0.00007 -0.00007 2.10329 A4 2.08755 0.00021 0.00000 0.00050 0.00050 2.08805 A5 2.08812 0.00017 0.00000 0.00035 0.00035 2.08847 A6 2.05815 0.00002 0.00000 0.00006 0.00006 2.05820 A7 2.20656 0.00056 0.00000 0.00030 0.00030 2.20686 A8 1.76496 -0.00019 0.00000 0.00004 0.00004 1.76499 A9 1.76499 0.00006 0.00000 0.00002 0.00002 1.76501 A10 1.65108 0.00005 0.00000 0.00008 0.00008 1.65117 A11 2.10322 -0.00003 0.00000 0.00001 0.00001 2.10323 A12 2.06761 0.00002 0.00000 0.00003 0.00003 2.06764 A13 2.06381 0.00019 0.00000 0.00040 0.00040 2.06420 A14 2.05923 0.00018 0.00000 0.00040 0.00040 2.05963 D1 2.52154 -0.00004 0.00000 -0.00011 -0.00011 2.52144 D2 0.65410 0.00003 0.00000 0.00006 0.00006 0.65417 D3 -0.59191 -0.00013 0.00000 -0.00037 -0.00037 -0.59229 D4 3.06706 0.00007 0.00000 0.00013 0.00013 3.06719 D5 2.78918 0.00000 0.00000 -0.00007 -0.00007 2.78911 D6 1.16837 0.00003 0.00000 0.00004 0.00004 1.16840 D7 1.18595 0.00005 0.00000 -0.00001 -0.00001 1.18594 D8 -0.96214 -0.00005 0.00000 -0.00003 -0.00003 -0.96217 D9 1.15725 0.00009 0.00000 0.00019 0.00019 1.15743 D10 1.18601 0.00004 0.00000 -0.00004 -0.00004 1.18596 D11 -1.60135 0.00003 0.00000 0.00006 0.00006 -1.60130 D12 -3.13862 -0.00004 0.00000 -0.00002 -0.00002 -3.13864 D13 0.65362 0.00016 0.00000 0.00043 0.00043 0.65404 Item Value Threshold Pt 2 Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.000579 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in energy=-6.782952D-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 H 1 1.076663( 1) 3 3 H 1 1.075322( 2) 2 113.283( 16) 4 4 C 1 1.403371( 3) 3 118.015( 17) 2 144.468( 30) 0 5 5 C 4 1.375946( 4) 1 120.510( 18) 3 37.481( 31) 0 6 6 H 5 1.073316( 5) 4 119.636( 19) 1 -33.936( 32) 0 7 7 H 5 1.075424( 6) 4 119.660( 20) 1 175.737( 33) 0 8 8 H 4 1.075825( 7) 1 117.926( 21) 5 159.804( 34) 0 9 9 H 5 2.478736( 8) 4 126.444( 22) 1 66.945( 35) 0 10 10 C 5 2.062955( 9) 4 101.127( 23) 1 67.949( 36) 0 11 11 C 10 1.375951( 10) 5 101.128( 24) 4 -55.128( 37) 0 12 12 H 10 1.073314( 11) 5 94.605( 25) 4 66.316( 38) 0 13 13 C 11 1.403392( 12) 10 120.506( 26) 5 67.951( 39) 0 14 14 H 11 1.075823( 13) 10 118.467( 27) 5 -91.747( 40) 0 15 15 H 13 1.076661( 14) 11 118.270( 28) 10 -179.831( 41) 0 16 16 H 13 1.075332( 15) 11 118.008( 29) 10 37.474( 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 1 0 0.000000 0.000000 1.076663 3 1 0 0.987753 0.000000 -0.425044 4 6 0 -1.004017 0.720017 -0.665564 5 6 0 -1.048764 0.748190 -2.040494 6 1 0 -0.134073 0.730304 -2.601767 7 1 0 -1.862649 1.246419 -2.536373 8 1 0 -1.898486 0.960606 -0.118353 9 1 0 -1.534281 -1.166877 -3.537465 10 6 0 -1.540500 -1.210242 -2.463016 11 6 0 -0.538782 -1.883937 -1.802761 12 1 0 -2.518348 -1.150068 -2.024614 13 6 0 -0.479708 -1.876960 -0.400630 14 1 0 0.358896 -2.126680 -2.343726 15 1 0 0.321084 -2.413779 0.078699 16 1 0 -1.405983 -1.918150 0.144031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076663 0.000000 3 H 1.075322 1.797437 0.000000 4 C 1.403371 2.135844 2.131530 0.000000 5 C 2.413153 3.372885 2.704970 1.375946 0.000000 6 H 2.705645 3.752621 2.555379 2.122685 1.073316 7 H 3.384702 4.251711 3.759795 2.124682 1.075424 8 H 2.130967 2.440302 3.057319 1.075825 2.112291 9 H 4.028558 5.000579 4.172459 3.476976 2.478736 10 C 3.147106 4.045634 3.465556 2.691570 2.062955 11 C 2.662602 3.482899 2.788840 2.879277 2.691596 12 H 3.429839 4.157240 4.021693 2.763590 2.400690 13 C 1.978283 2.436287 2.382649 2.662589 3.147124 14 H 3.185063 4.043592 2.932502 3.574555 3.215328 15 H 2.436312 2.631607 2.554317 3.482886 4.045431 16 H 2.382610 2.554582 3.119794 2.788717 3.465418 6 7 8 9 10 6 H 0.000000 7 H 1.805167 0.000000 8 H 3.055085 2.435117 0.000000 9 H 2.536811 2.633250 4.043409 0.000000 10 C 2.400627 2.478778 3.215304 1.075342 0.000000 11 C 2.763414 3.477059 3.574556 2.124710 1.375951 12 H 3.090901 2.536727 2.910842 1.804824 1.073314 13 C 3.429621 4.028575 3.185026 3.384683 2.413137 14 H 2.910664 4.043535 4.424862 2.435232 2.112297 15 H 4.156601 5.000434 4.043735 4.251328 3.372583 16 H 4.021377 4.172242 2.932344 3.759559 2.704797 11 12 13 14 15 11 C 0.000000 12 H 2.122843 0.000000 13 C 1.403392 2.705873 0.000000 14 H 1.075823 3.055182 2.131018 0.000000 15 H 2.135414 3.752767 1.076661 2.439672 0.000000 16 H 2.131480 2.555450 1.075332 3.057322 1.797964 16 16 H 0.000000 Interatomic angles: H2-C1-H3=113.2829 H2-C1-C4=118.3113 H3-C1-C4=118.0154 C1-C4-C5=120.5096 C4-C5-H6=119.6363 C4-C5-H7=119.6604 H6-C5-H7=114.3023 C1-C4-H8=117.9264 C5-C4-H8=118.4669 C4-C5-H9=126.4435 H6-C5-H9= 80.6908 H7-C5-H9= 86.0564 C4-C5-C10=101.1266 H6-C5-C10= 94.6008 H7-C5-C10= 99.4959 H9-C5-C10= 25.3332 C5-C10-C11=101.1278 C5-C10-H12= 94.6048 C11-C10-H12=119.651 C10-C11-C13=120.5063 C10-C11-H14=118.4671 C13-C11-H14=117.9295 C11-C13-H15=118.2702 C11-C13-H16=118.0084 H15-C13-H16=113.3334 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 -0.956176 1.209466 -0.253754 2 1 0 -1.301270 2.124826 0.195944 3 1 0 -0.831966 1.279953 -1.319550 4 6 0 -1.412597 -0.006547 0.277700 5 6 0 -0.998042 -1.203316 -0.259994 6 1 0 -0.812337 -1.275346 -1.314666 7 1 0 -1.301096 -2.126883 0.200137 8 1 0 -1.804976 -0.002955 1.279411 9 1 0 1.301562 -2.126553 -0.200087 10 6 0 0.998327 -1.203074 0.259907 11 6 0 1.412603 -0.006167 -0.277709 12 1 0 0.812721 -1.275524 1.314565 13 6 0 0.955862 1.209682 0.253900 14 1 0 1.804982 -0.002413 -1.279417 15 1 0 1.300932 2.124773 -0.196359 16 1 0 0.831578 1.279852 1.319718 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898181 4.0324894 2.4709122 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 231.7463375588 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) = -231.620376505 A.U. after 8 cycles Convg = 0.7396D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000792544 -0.011918935 -0.001518661 2 1 0.000015292 0.000066510 -0.000085879 3 1 0.000113594 0.000369731 0.000168063 4 6 -0.001587601 0.000970163 -0.002930189 5 6 0.002381708 0.010777950 0.004545104 6 1 -0.000143677 -0.000466660 -0.000023828 7 1 -0.000050272 0.000059684 -0.000027132 8 1 -0.000056938 0.000075168 -0.000089571 9 1 0.000033965 -0.000024083 -0.000148807 10 6 -0.000886840 -0.011801920 -0.001569537 11 6 -0.001510442 0.001102348 -0.002971656 12 1 0.000203860 0.000429793 0.000164484 13 6 0.002469203 0.010836152 0.004563257 14 1 -0.000050388 -0.000002690 -0.000115889 15 1 -0.000148692 -0.000017303 0.000031932 16 1 0.000009772 -0.000455908 0.000008306 ------------------------------------------------------------------- Cartesian Forces: Max 0.011918935 RMS 0.003534709 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000086( 1) 3 H 1 0.000038( 2) 2 -0.000031( 16) 4 C 1 0.004735( 3) 3 -0.000101( 17) 2 -0.000124( 30) 0 5 C 4 -0.004314( 4) 1 -0.010711( 18) 3 0.000635( 31) 0 6 H 5 -0.000102( 5) 4 0.000162( 19) 1 0.000831( 32) 0 7 H 5 0.000078( 6) 4 -0.000020( 20) 1 0.000044( 33) 0 8 H 4 0.000019( 7) 1 0.000260( 21) 5 0.000025( 34) 0 9 H 5 0.000102( 8) 4 0.000504( 22) 1 -0.000165( 35) 0 10 C 5 -0.000129( 9) 4 -0.044429( 23) 1 -0.022286( 36) 0 11 C 10 -0.004325( 10) 5 -0.044382( 24) 4 0.001637( 37) 0 12 H 10 -0.000094( 11) 5 -0.000982( 25) 4 -0.000201( 38) 0 13 C 11 0.004749( 12) 10 -0.010907( 26) 5 -0.021472( 39) 0 14 H 11 0.000017( 13) 10 -0.000229( 27) 5 -0.000098( 40) 0 15 H 13 -0.000088( 14) 11 0.000155( 28) 10 -0.000178( 41) 0 16 H 13 0.000013( 15) 11 0.000001( 29) 10 0.000818( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.044429378 RMS 0.011152012 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) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39272 B2 0.00301 0.39502 B3 0.00415 0.00341 0.47989 B4 0.00143 0.00227 0.09421 0.50944 B5 -0.00001 0.00053 0.00153 0.00544 0.39504 B6 0.00016 -0.00002 0.00090 0.00326 0.00301 B7 0.00106 -0.00030 0.00701 0.00554 -0.00027 B8 -0.00018 0.00025 0.00607 -0.00606 0.00087 B9 0.00135 0.00068 -0.00944 0.03456 0.00007 B10 -0.00083 0.00249 0.02703 -0.08640 0.00062 B11 -0.00001 -0.00001 0.00103 0.00007 -0.00040 B12 -0.00140 -0.00069 -0.07227 0.02709 0.00050 B13 -0.00011 0.00037 0.00071 -0.00101 0.00038 B14 0.00057 0.00069 -0.00160 -0.00062 0.00001 B15 0.00079 -0.00046 -0.00139 0.00323 -0.00017 A1 0.00254 0.02126 -0.02946 -0.02165 -0.00083 A2 -0.01807 0.02012 0.01298 -0.01391 0.00197 A3 0.01114 -0.00382 0.13933 0.08060 -0.00794 A4 -0.00060 0.00212 -0.00631 0.04477 0.00194 A5 0.00173 0.00002 0.00722 0.04132 -0.01827 A6 -0.00156 0.00483 0.03993 -0.03759 -0.00439 A7 0.00155 -0.00021 -0.00670 -0.01107 -0.00257 A8 0.00483 0.00938 0.20080 -0.02225 0.00221 A9 0.00402 0.00943 0.14459 -0.19850 -0.00450 A10 -0.00001 0.00024 0.01612 -0.02021 -0.00018 A11 0.00186 0.00182 -0.00930 -0.08565 0.00019 A12 0.00022 -0.00004 0.00123 -0.00058 0.00044 A13 -0.00055 0.00001 0.01187 0.00020 0.00013 A14 -0.00039 0.00065 0.00305 -0.00323 0.00015 D1 0.00816 -0.00036 0.02343 -0.03576 -0.00132 D2 -0.00259 -0.00250 -0.01162 -0.02818 -0.00300 D3 0.00042 0.00103 -0.01575 0.02631 0.01151 D4 -0.00057 0.00174 0.01159 -0.01669 -0.00893 D5 -0.00035 0.00042 -0.00231 0.00983 0.00182 D6 0.00022 0.00007 0.00344 -0.00525 -0.00065 D7 0.00168 0.00037 0.14913 -0.03713 -0.00511 D8 -0.00320 -0.00011 0.04193 -0.03767 -0.00509 D9 0.00005 -0.00011 -0.00010 -0.00173 0.00051 D10 0.00010 0.00609 0.09121 -0.13450 -0.00182 D11 0.00009 -0.00095 0.00093 0.00045 -0.00094 D12 -0.00045 0.00005 0.03665 0.00346 0.00009 D13 0.00012 -0.00005 -0.01312 0.00254 -0.00026 B6 B7 B8 B9 B10 B6 0.39272 B7 0.00106 0.38866 B8 0.00026 -0.00051 0.15656 B9 0.00112 0.00049 -0.06253 0.18760 B10 -0.00110 -0.00099 -0.01300 0.04468 0.51090 B11 0.00069 0.00037 0.00047 0.00184 0.00524 B12 0.00026 0.00088 0.00700 -0.00940 0.09387 B13 -0.00010 -0.00016 0.00018 0.00033 0.00521 B14 0.00000 -0.00012 -0.00052 0.00178 0.00152 B15 0.00008 0.00056 0.00175 -0.00085 0.00313 A1 -0.00140 0.00146 -0.00143 -0.00265 -0.00061 A2 -0.00212 0.00659 -0.00180 -0.00503 -0.00274 A3 0.00737 -0.02366 -0.00227 0.04546 -0.08473 A4 -0.01822 0.00527 -0.00092 -0.00529 0.00287 A5 0.00251 -0.00191 -0.00068 -0.00493 -0.00053 A6 0.00134 0.00124 0.00051 -0.00080 0.00017 A7 0.00340 0.00225 0.77081 -0.15090 0.03350 A8 -0.00587 -0.00379 -0.78033 0.47352 -0.21515 A9 0.00086 -0.00134 -0.00489 0.34206 -0.08097 A10 -0.00002 0.00096 0.00067 0.03405 -0.04237 A11 -0.00015 -0.00044 -0.00638 0.05312 0.11782 A12 -0.00026 -0.00003 -0.00123 0.00022 0.03901 A13 -0.00018 -0.00007 -0.00059 -0.00463 -0.00462 A14 -0.00014 -0.00053 -0.00128 -0.00611 -0.00554 D1 0.00103 -0.00086 -0.00150 -0.01477 0.00351 D2 0.00021 -0.00032 0.00055 0.01832 0.00583 D3 0.01082 0.00116 0.00480 -0.03787 0.01730 D4 -0.00817 -0.00073 -0.00374 0.01801 -0.00834 D5 -0.00080 0.00624 -0.00004 -0.00168 -0.00066 D6 -0.00038 0.00098 -0.03426 0.01475 0.05783 D7 -0.00130 -0.00047 0.02682 0.14300 -0.20102 D8 0.00126 0.00203 0.00080 -0.00230 -0.03931 D9 -0.00020 0.00016 -0.00093 -0.00483 0.03462 D10 -0.00043 0.00074 0.00349 0.12378 -0.03429 D11 0.00001 0.00004 0.00797 -0.00759 0.00187 D12 -0.00034 -0.00064 -0.00181 -0.01353 -0.03784 D13 0.00019 0.00117 0.00140 0.03268 0.00957 B11 B12 B13 B14 B15 B11 0.39504 B12 0.00158 0.47908 B13 -0.00030 0.00740 0.38866 B14 -0.00001 0.00418 0.00105 0.39271 B15 0.00046 0.00233 -0.00008 0.00310 0.39461 A1 -0.00001 0.01434 -0.00064 0.00007 0.00052 A2 0.00004 0.00515 -0.00086 -0.00009 0.00118 A3 -0.00041 -0.01091 -0.00037 0.00180 0.00250 A4 0.00055 -0.00366 -0.00020 -0.00001 0.00005 A5 -0.00010 -0.00080 0.00019 -0.00010 0.00012 A6 -0.00005 -0.00136 0.00001 -0.00025 0.00041 A7 0.01117 0.00272 0.00729 0.00286 -0.00434 A8 -0.01647 0.12906 -0.00972 0.00120 0.01514 A9 -0.00695 0.20761 -0.00278 0.00597 0.01039 A10 -0.01365 0.01867 -0.00242 -0.00005 -0.00170 A11 -0.00360 0.10198 -0.02395 0.01255 -0.00751 A12 0.00485 -0.03828 0.00119 0.00132 -0.00432 A13 0.00011 0.04086 -0.00216 0.00239 -0.01769 A14 0.00228 0.04508 0.00493 -0.01837 0.00260 D1 -0.00018 0.03774 -0.00038 -0.00051 0.00016 D2 -0.00028 0.02328 0.00074 -0.00028 -0.00021 D3 -0.00025 -0.01446 -0.00036 0.00016 -0.00086 D4 0.00033 0.01022 -0.00026 -0.00002 0.00104 D5 0.00093 -0.00060 0.00003 0.00002 0.00085 D6 -0.03865 0.01872 -0.00303 0.00281 0.00081 D7 0.03547 0.07761 0.00462 -0.00262 0.00443 D8 -0.02253 0.05192 -0.00466 -0.00117 -0.00185 D9 -0.00220 -0.00158 0.00485 -0.00061 0.00161 D10 -0.00265 0.15873 0.00681 0.00086 0.00572 D11 -0.00046 -0.00983 -0.00616 0.00083 -0.00190 D12 -0.00144 0.00490 -0.00015 0.00781 0.00984 D13 -0.00136 -0.01615 -0.00034 -0.01050 -0.01228 A1 A2 A3 A4 A5 A1 0.25927 A2 0.11712 0.28552 A3 -0.05871 -0.02181 0.65051 A4 -0.00147 0.00028 -0.02017 0.26437 A5 -0.00553 -0.00509 0.03467 0.09143 0.26288 A6 0.00446 0.02298 0.13967 -0.02216 0.00603 A7 0.00386 -0.00261 -0.00748 0.00782 0.00607 A8 -0.06258 -0.04047 0.23618 0.02150 0.00987 A9 -0.03086 -0.05017 -0.04816 0.02045 -0.00256 A10 -0.00158 -0.00233 -0.01039 -0.00300 0.00278 A11 -0.00274 0.00861 -0.00855 0.00044 -0.00288 A12 0.00007 0.00071 0.00248 -0.00083 0.00063 A13 -0.00221 -0.00287 -0.00870 0.00004 0.00021 A14 0.00032 0.00063 0.00529 0.00003 -0.00008 D1 -0.02531 -0.05847 -0.09692 -0.00151 0.00146 D2 0.03612 -0.03148 -0.11302 -0.00235 -0.00095 D3 0.00183 0.00218 0.00318 -0.01414 -0.05155 D4 -0.00370 -0.00087 -0.01068 0.05064 0.01905 D5 0.00486 -0.01074 -0.03144 -0.00451 0.00417 D6 0.00022 -0.00026 -0.00738 -0.00104 0.00365 D7 -0.01658 -0.05896 -0.01987 -0.00961 0.02127 D8 0.01516 -0.04304 -0.24265 0.00295 0.00125 D9 -0.00010 -0.00020 -0.00112 -0.00029 0.00018 D10 -0.00919 -0.04285 -0.19217 0.00416 -0.00054 D11 0.00011 0.00108 0.00275 0.00088 0.00017 D12 -0.00260 -0.00025 -0.01393 0.00043 0.00018 D13 0.00214 -0.00272 -0.02211 -0.00073 0.00028 A6 A7 A8 A9 A10 A6 0.29825 A7 0.00038 6.11833 A8 0.00372 -6.12391 7.13036 A9 0.00072 -0.07054 0.50804 0.91376 A10 -0.00114 -0.03443 -0.00865 -0.00364 0.19515 A11 -0.00322 0.03906 -0.08206 0.20442 -0.00863 A12 0.00037 -0.00606 0.00393 -0.01003 -0.00653 A13 0.00066 0.01127 -0.03779 -0.05863 -0.00043 A14 -0.00081 -0.00415 -0.04112 -0.03770 -0.00185 D1 -0.00048 -0.00185 -0.17611 -0.08560 -0.00293 D2 0.00098 0.00395 -0.04824 0.07958 0.00102 D3 -0.00876 -0.00504 0.09515 0.03500 -0.00728 D4 -0.00462 -0.00011 -0.07941 -0.02010 -0.00686 D5 -0.02716 0.00034 -0.00346 -0.00261 0.00013 D6 -0.00055 -0.13827 0.13809 -0.09476 0.06627 D7 0.00320 0.15814 0.11591 0.26984 -0.07277 D8 0.00456 0.15452 -0.20162 -0.04720 0.04850 D9 0.00010 -0.10238 0.11689 -0.03126 -0.00461 D10 0.00284 -0.02108 0.22583 0.27067 -0.03428 D11 -0.00030 -0.02311 0.02544 -0.00200 -0.02617 D12 0.00067 -0.00430 -0.07544 -0.17224 -0.00169 D13 0.00087 0.00831 0.14988 0.13036 0.00722 A11 A12 A13 A14 D1 A11 0.65156 A12 0.14114 0.29825 A13 -0.00312 0.00593 0.26208 A14 -0.01591 -0.02226 0.09050 0.26337 D1 -0.01736 -0.00097 -0.00010 0.00005 0.15268 D2 -0.03752 -0.00164 0.00201 -0.00171 0.10847 D3 0.00855 -0.00074 0.00123 0.00229 0.00182 D4 -0.00475 -0.00079 -0.00171 -0.00196 -0.00222 D5 -0.00190 0.00031 -0.00005 -0.00076 0.01692 D6 0.04362 -0.00788 0.01055 0.00240 -0.00027 D7 -0.24039 0.00516 -0.01539 -0.04220 -0.03600 D8 -0.21837 -0.02827 0.02844 -0.04097 0.05924 D9 -0.00213 0.01788 0.00027 0.00112 0.00014 D10 -0.06400 -0.03261 -0.00284 -0.05643 -0.02046 D11 0.03165 0.02716 -0.00405 0.00461 -0.00018 D12 -0.10391 0.00455 -0.02028 -0.05182 -0.00420 D13 -0.00320 0.00881 0.05258 0.01507 0.00650 D2 D3 D4 D5 D6 D2 0.22484 D3 -0.00443 0.15176 D4 -0.00121 -0.03174 0.13652 D5 0.03700 -0.01959 -0.01550 0.09907 D6 0.00119 0.00040 -0.00218 0.00011 0.88669 D7 0.16811 -0.07188 -0.07626 -0.00514 -0.89386 D8 0.18345 -0.00901 0.00561 -0.00261 0.25350 D9 -0.00001 0.00042 -0.00285 -0.00097 0.22446 D10 0.09630 0.01842 -0.01310 -0.00283 0.00558 D11 0.00004 -0.00047 -0.00007 -0.00177 0.00251 D12 0.00156 0.00258 -0.00193 -0.00011 -0.00449 D13 0.01272 -0.00320 0.00221 -0.00041 0.00161 D7 D8 D9 D10 D11 D7 1.57875 D8 0.16866 0.94010 D9 -0.22246 -0.13998 0.26475 D10 0.26830 0.41818 0.00520 0.61950 D11 0.00162 -0.00033 0.00324 -0.05809 0.09907 D12 -0.01684 0.05453 -0.00225 -0.02240 -0.01555 D13 0.11630 0.12775 0.00120 0.22088 -0.01951 D12 D13 D12 0.13755 D13 -0.03304 0.15330 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 146.62488 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 34 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 B2 2.03206 0.00000 0.00000 0.00000 0.00000 2.03206 B3 2.65199 0.00000 0.00000 -0.00001 -0.00001 2.65198 B4 2.60016 0.00000 0.00000 0.00000 0.00001 2.60017 B5 2.02827 0.00000 0.00000 0.00000 0.00000 2.02828 B6 2.03226 0.00000 0.00000 0.00000 0.00000 2.03226 B7 2.03301 0.00000 0.00000 0.00000 0.00000 2.03301 B8 4.68413 0.00000 -0.00001 0.00005 0.00005 4.68418 B9 3.89842 0.00000 -0.00001 0.00000 0.00000 3.89842 B10 2.60017 0.00001 0.00000 0.00001 0.00001 2.60018 B11 2.02827 0.00000 0.00000 0.00000 0.00000 2.02827 B12 2.65203 0.00000 0.00000 -0.00001 -0.00001 2.65202 B13 2.03301 0.00000 0.00000 0.00000 0.00000 2.03301 B14 2.03459 0.00000 0.00000 0.00000 0.00000 2.03459 B15 2.03208 0.00000 0.00000 0.00000 0.00000 2.03208 A1 1.97716 0.00000 0.00000 0.00000 0.00000 1.97716 A2 2.05976 0.00000 0.00000 0.00001 0.00001 2.05976 A3 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A4 2.08805 0.00000 -0.00001 0.00000 0.00000 2.08804 A5 2.08847 0.00000 0.00000 0.00000 0.00000 2.08847 A6 2.05820 0.00000 0.00000 0.00000 0.00000 2.05821 A7 2.20686 -0.00002 0.00000 -0.00001 -0.00001 2.20684 A8 1.76499 0.00000 0.00000 0.00000 0.00000 1.76499 A9 1.76501 -0.00001 0.00000 0.00000 0.00000 1.76501 A10 1.65117 0.00000 0.00000 0.00000 0.00000 1.65117 A11 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A12 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 A13 2.06420 0.00000 0.00000 0.00001 0.00000 2.06421 A14 2.05963 0.00000 0.00000 0.00001 0.00001 2.05964 D1 2.52144 0.00000 0.00001 0.00000 0.00001 2.52145 D2 0.65417 0.00000 0.00000 0.00000 -0.00001 0.65416 D3 -0.59229 0.00000 0.00000 -0.00001 -0.00001 -0.59230 D4 3.06719 0.00000 0.00000 0.00001 0.00001 3.06720 D5 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 D6 1.16840 0.00000 0.00000 0.00000 0.00000 1.16840 D7 1.18594 0.00000 0.00000 0.00000 0.00000 1.18594 D8 -0.96217 0.00000 0.00000 0.00000 0.00000 -0.96217 D9 1.15743 0.00000 0.00000 0.00000 0.00000 1.15743 D10 1.18596 0.00000 0.00000 0.00000 0.00000 1.18596 D11 -1.60130 0.00000 0.00000 -0.00001 -0.00001 -1.60130 D12 -3.13864 0.00000 0.00000 0.00001 0.00001 -3.13864 D13 0.65404 0.00000 -0.00001 0.00000 -0.00001 0.65403 Item Value Threshold Pt 2 Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in energy=-2.748269D-10 Optimization completed. -- Optimized point # 2 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0767 -DE/DX = -0.0001 ! ! B2 1.0753 -DE/DX = 0.0 ! ! B3 1.4034 -DE/DX = 0.0047 ! ! B4 1.3759 -DE/DX = -0.0043 ! ! B5 1.0733 -DE/DX = -0.0001 ! ! B6 1.0754 -DE/DX = 0.0001 ! ! B7 1.0758 -DE/DX = 0.0 ! ! B8 2.4788 -DE/DX = 0.0001 ! ! B9 2.063 -DE/DX = -0.0001 ! ! B10 1.376 -DE/DX = -0.0043 ! ! B11 1.0733 -DE/DX = -0.0001 ! ! B12 1.4034 -DE/DX = 0.0047 ! ! B13 1.0758 -DE/DX = 0.0 ! ! B14 1.0767 -DE/DX = -0.0001 ! ! B15 1.0753 -DE/DX = 0.0 ! ! A1 113.2829 -DE/DX = 0.0 ! ! A2 118.0158 -DE/DX = -0.0001 ! ! A3 120.5096 -DE/DX = -0.0107 ! ! A4 119.6361 -DE/DX = 0.0002 ! ! A5 119.6603 -DE/DX = 0.0 ! ! A6 117.9265 -DE/DX = 0.0003 ! ! A7 126.4429 -DE/DX = 0.0005 ! ! A8 101.1267 -DE/DX = -0.0444 ! ! A9 101.1277 -DE/DX = -0.0444 ! ! A10 94.6048 -DE/DX = -0.001 ! ! A11 120.5065 -DE/DX = -0.0109 ! ! A12 118.4668 -DE/DX = -0.0002 ! ! A13 118.2703 -DE/DX = 0.0002 ! ! A14 118.0087 -DE/DX = 0.0 ! ! D1 144.4683 -DE/DX = -0.0001 ! ! D2 37.4806 -DE/DX = 0.0006 ! ! D3 -33.936 -DE/DX = 0.0008 ! ! D4 175.7376 -DE/DX = 0.0 ! ! D5 159.8041 -DE/DX = 0.0 ! ! D6 66.9444 -DE/DX = -0.0002 ! ! D7 67.9492 -DE/DX = -0.0223 ! ! D8 -55.1282 -DE/DX = 0.0016 ! ! D9 66.3156 -DE/DX = -0.0002 ! ! D10 67.9507 -DE/DX = -0.0215 ! ! D11 -91.7478 -DE/DX = -0.0001 ! ! D12 -179.8306 -DE/DX = -0.0002 ! ! D13 37.4734 -DE/DX = 0.0008 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.66826 NET REACTION COORDINATE UP TO THIS POINT = 0.19715 # 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 H 1 1.076969( 1) 3 3 H 1 1.075679( 2) 2 113.116( 16) 4 4 C 1 1.408218( 3) 3 117.713( 17) 2 143.235( 30) 0 5 5 C 4 1.371378( 4) 1 120.514( 18) 3 38.035( 31) 0 6 6 H 5 1.072892( 5) 4 119.912( 19) 1 -33.298( 32) 0 7 7 H 5 1.075323( 6) 4 119.896( 20) 1 175.063( 33) 0 8 8 H 4 1.075933( 7) 1 117.841( 21) 5 159.857( 34) 0 9 9 H 5 2.486669( 8) 4 126.146( 22) 1 66.822( 35) 0 10 10 C 5 2.077462( 9) 4 100.876( 23) 1 67.777( 36) 0 11 11 C 10 1.371362( 10) 5 100.876( 24) 4 -55.178( 37) 0 12 12 H 10 1.072926( 11) 5 93.979( 25) 4 66.305( 38) 0 13 13 C 11 1.408170( 12) 10 120.515( 26) 5 67.777( 39) 0 14 14 H 11 1.075956( 13) 10 118.561( 27) 5 -91.938( 40) 0 15 15 H 13 1.076964( 14) 11 118.034( 28) 10 -180.549( 41) 0 16 16 H 13 1.075569( 15) 11 117.726( 29) 10 38.045( 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 1 0 0.000000 0.000000 1.076969 3 1 0 0.989312 0.000000 -0.422312 4 6 0 -0.994385 0.746191 -0.661420 5 6 0 -1.035573 0.791030 -2.031446 6 1 0 -0.123679 0.755111 -2.595588 7 1 0 -1.844367 1.297539 -2.527045 8 1 0 -1.885271 0.994582 -0.111641 9 1 0 -1.547164 -1.113225 -3.546574 10 6 0 -1.555349 -1.171421 -2.472432 11 6 0 -0.563309 -1.855260 -1.817563 12 1 0 -2.530279 -1.091037 -2.031730 13 6 0 -0.502300 -1.853387 -0.410716 14 1 0 0.331873 -2.106682 -2.358966 15 1 0 0.288266 -2.411092 0.062383 16 1 0 -1.430807 -1.896272 0.130471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076969 0.000000 3 H 1.075679 1.796269 0.000000 4 C 1.408218 2.137194 2.132845 0.000000 5 C 2.413485 3.370517 2.704662 1.371378 0.000000 6 H 2.706024 3.751422 2.555791 2.121135 1.072892 7 H 3.386924 4.251378 3.760751 2.122972 1.075323 8 H 2.134456 2.440540 3.057604 1.075933 2.109282 9 H 4.026310 5.001014 4.175403 3.476652 2.486669 10 C 3.147103 4.048406 3.471386 2.696606 2.077462 11 C 2.657600 3.483909 2.792730 2.879243 2.696595 12 H 3.423536 4.154117 4.020959 2.759009 2.403398 13 C 1.963679 2.429106 2.379093 2.657594 3.147075 14 H 3.180089 4.043996 2.936148 3.574844 3.220855 15 H 2.429064 2.631701 2.557295 3.483895 4.048487 16 H 2.379092 2.557130 3.123843 2.792878 3.471554 6 7 8 9 10 6 H 0.000000 7 H 1.805462 0.000000 8 H 3.054594 2.434673 0.000000 9 H 2.534041 2.634304 4.044247 0.000000 10 C 2.403408 2.486419 3.220831 1.075748 0.000000 11 C 2.759100 3.476294 3.574822 2.123221 1.371362 12 H 3.085113 2.533991 2.907333 1.806034 1.072926 13 C 3.423635 4.025957 3.180091 3.387209 2.413435 14 H 2.907469 4.043884 4.425385 2.434779 2.109312 15 H 4.154437 5.000720 4.043904 4.251803 3.370607 16 H 4.021170 4.175386 2.936357 3.761298 2.704816 11 12 13 14 15 11 C 0.000000 12 H 2.121056 0.000000 13 C 1.408170 2.705839 0.000000 14 H 1.075956 3.054592 2.134404 0.000000 15 H 2.137364 3.751273 1.076964 2.440799 0.000000 16 H 2.132855 2.555848 1.075569 3.057550 1.795797 16 16 H 0.000000 Interatomic angles: H2-C1-H3=113.1164 H2-C1-C4=118.0139 H3-C1-C4=117.7125 C1-C4-C5=120.5144 C4-C5-H6=119.9124 C4-C5-H7=119.8955 H6-C5-H7=114.3749 C1-C4-H8=117.8407 C5-C4-H8=118.5587 C4-C5-H9=126.1457 H6-C5-H9= 80.145 H7-C5-H9= 85.7074 C4-C5-C10=100.8764 H6-C5-C10= 93.9803 H7-C5-C10= 99.1452 H9-C5-C10= 25.284 C5-C10-C11=100.8764 C5-C10-H12= 93.9786 C11-C10-H12=119.9035 C10-C11-C13=120.5148 C10-C11-H14=118.561 C13-C11-H14=117.8382 C11-C13-H15=118.0337 C11-C13-H16=117.7255 H15-C13-H16=113.0801 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 0.948846 1.210608 0.252876 2 1 0 1.301522 2.124102 -0.195468 3 1 0 0.834892 1.280564 1.320212 4 6 0 1.412595 -0.008620 -0.277690 5 6 0 1.005291 -1.202204 0.260956 6 1 0 0.809060 -1.275087 1.313228 7 1 0 1.301517 -2.127274 -0.200363 8 1 0 1.805328 -0.003705 -1.279373 9 1 0 -1.302102 -2.127306 0.200536 10 6 0 -1.005523 -1.201983 -0.261039 11 6 0 -1.412579 -0.008365 0.277676 12 1 0 -0.809266 -1.274661 -1.313356 13 6 0 -0.948609 1.210766 -0.252790 14 1 0 -1.805327 -0.003391 1.279377 15 1 0 -1.301009 2.124494 0.195280 16 1 0 -0.834737 1.281051 -1.320003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898235 4.0320421 2.4706407 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 231.7495546146 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) = -231.621200627 A.U. after 13 cycles Convg = 0.4416D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001366877 -0.015622502 -0.001955777 2 1 0.000109916 0.000046207 -0.000148687 3 1 0.000157441 0.000426428 0.000234920 4 6 -0.002170519 0.001306286 -0.003586248 5 6 0.003144325 0.014236958 0.005625140 6 1 -0.000049026 -0.000689806 -0.000006287 7 1 -0.000093010 0.000089038 0.000074214 8 1 0.000008913 0.000093449 -0.000148682 9 1 0.000055588 -0.000099088 0.000237720 10 6 -0.001597039 -0.015307603 -0.002867852 11 6 -0.001575198 0.001339385 -0.003869021 12 1 0.000221267 0.000580617 0.000268854 13 6 0.003598155 0.014068333 0.006300498 14 1 -0.000155625 0.000004335 -0.000103506 15 1 -0.000145304 0.000009413 -0.000059130 16 1 -0.000143005 -0.000481451 0.000003843 ------------------------------------------------------------------- Cartesian Forces: Max 0.015622502 RMS 0.004631925 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000149( 1) 3 H 1 0.000053( 2) 2 -0.000224( 16) 4 C 1 0.006373( 3) 3 -0.000223( 17) 2 -0.000086( 30) 0 5 C 4 -0.005247( 4) 1 -0.013923( 18) 3 0.000729( 31) 0 6 H 5 -0.000015( 5) 4 -0.000017( 19) 1 0.001215( 32) 0 7 H 5 0.000078( 6) 4 -0.000251( 20) 1 0.000049( 33) 0 8 H 4 -0.000062( 7) 1 0.000326( 21) 5 0.000066( 34) 0 9 H 5 -0.000080( 8) 4 -0.001135( 22) 1 -0.000259( 35) 0 10 C 5 -0.000183( 9) 4 -0.056911( 23) 1 -0.029760( 36) 0 11 C 10 -0.005222( 10) 5 -0.058616( 24) 4 0.001809( 37) 0 12 H 10 -0.000047( 11) 5 -0.001337( 25) 4 -0.000297( 38) 0 13 C 11 0.006401( 12) 10 -0.014223( 26) 5 -0.028602( 39) 0 14 H 11 -0.000078( 13) 10 -0.000293( 27) 5 -0.000160( 40) 0 15 H 13 -0.000138( 14) 11 -0.000002( 28) 10 -0.000137( 41) 0 16 H 13 0.000145( 15) 11 -0.000161( 29) 10 0.000854( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.058616065 RMS 0.014573891 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39272 B2 0.00301 0.39502 B3 0.00415 0.00341 0.47989 B4 0.00143 0.00227 0.09421 0.50944 B5 -0.00001 0.00053 0.00153 0.00544 0.39504 B6 0.00016 -0.00002 0.00090 0.00326 0.00301 B7 0.00106 -0.00030 0.00701 0.00554 -0.00027 B8 -0.00018 0.00025 0.00607 -0.00606 0.00087 B9 0.00135 0.00068 -0.00944 0.03456 0.00007 B10 -0.00083 0.00249 0.02703 -0.08640 0.00062 B11 -0.00001 -0.00001 0.00103 0.00007 -0.00040 B12 -0.00140 -0.00069 -0.07227 0.02709 0.00050 B13 -0.00011 0.00037 0.00071 -0.00101 0.00038 B14 0.00057 0.00069 -0.00160 -0.00062 0.00001 B15 0.00079 -0.00046 -0.00139 0.00323 -0.00017 A1 0.00254 0.02126 -0.02946 -0.02165 -0.00083 A2 -0.01807 0.02012 0.01298 -0.01391 0.00197 A3 0.01114 -0.00382 0.13933 0.08060 -0.00794 A4 -0.00060 0.00212 -0.00631 0.04477 0.00194 A5 0.00173 0.00002 0.00722 0.04132 -0.01827 A6 -0.00156 0.00483 0.03993 -0.03759 -0.00439 A7 0.00155 -0.00021 -0.00670 -0.01107 -0.00257 A8 0.00483 0.00938 0.20080 -0.02225 0.00221 A9 0.00402 0.00943 0.14459 -0.19850 -0.00450 A10 -0.00001 0.00024 0.01612 -0.02021 -0.00018 A11 0.00186 0.00182 -0.00930 -0.08565 0.00019 A12 0.00022 -0.00004 0.00123 -0.00058 0.00044 A13 -0.00055 0.00001 0.01187 0.00020 0.00013 A14 -0.00039 0.00065 0.00305 -0.00323 0.00015 D1 0.00816 -0.00036 0.02343 -0.03576 -0.00132 D2 -0.00259 -0.00250 -0.01162 -0.02818 -0.00300 D3 0.00042 0.00103 -0.01575 0.02631 0.01151 D4 -0.00057 0.00174 0.01159 -0.01669 -0.00893 D5 -0.00035 0.00042 -0.00231 0.00983 0.00182 D6 0.00022 0.00007 0.00344 -0.00525 -0.00065 D7 0.00168 0.00037 0.14913 -0.03713 -0.00511 D8 -0.00320 -0.00011 0.04193 -0.03767 -0.00509 D9 0.00005 -0.00011 -0.00010 -0.00173 0.00051 D10 0.00010 0.00609 0.09121 -0.13450 -0.00182 D11 0.00009 -0.00095 0.00093 0.00045 -0.00094 D12 -0.00045 0.00005 0.03665 0.00346 0.00009 D13 0.00012 -0.00005 -0.01312 0.00254 -0.00026 B6 B7 B8 B9 B10 B6 0.39272 B7 0.00106 0.38866 B8 0.00026 -0.00051 0.15656 B9 0.00112 0.00049 -0.06253 0.18760 B10 -0.00110 -0.00099 -0.01300 0.04468 0.51090 B11 0.00069 0.00037 0.00047 0.00184 0.00524 B12 0.00026 0.00088 0.00700 -0.00940 0.09387 B13 -0.00010 -0.00016 0.00018 0.00033 0.00521 B14 0.00000 -0.00012 -0.00052 0.00178 0.00152 B15 0.00008 0.00056 0.00175 -0.00085 0.00313 A1 -0.00140 0.00146 -0.00143 -0.00265 -0.00061 A2 -0.00212 0.00659 -0.00180 -0.00503 -0.00274 A3 0.00737 -0.02366 -0.00227 0.04546 -0.08473 A4 -0.01822 0.00527 -0.00092 -0.00529 0.00287 A5 0.00251 -0.00191 -0.00068 -0.00493 -0.00053 A6 0.00134 0.00124 0.00051 -0.00080 0.00017 A7 0.00340 0.00225 0.77081 -0.15090 0.03350 A8 -0.00587 -0.00379 -0.78033 0.47352 -0.21515 A9 0.00086 -0.00134 -0.00489 0.34206 -0.08097 A10 -0.00002 0.00096 0.00067 0.03405 -0.04237 A11 -0.00015 -0.00044 -0.00638 0.05312 0.11782 A12 -0.00026 -0.00003 -0.00123 0.00022 0.03901 A13 -0.00018 -0.00007 -0.00059 -0.00463 -0.00462 A14 -0.00014 -0.00053 -0.00128 -0.00611 -0.00554 D1 0.00103 -0.00086 -0.00150 -0.01477 0.00351 D2 0.00021 -0.00032 0.00055 0.01832 0.00583 D3 0.01082 0.00116 0.00480 -0.03787 0.01730 D4 -0.00817 -0.00073 -0.00374 0.01801 -0.00834 D5 -0.00080 0.00624 -0.00004 -0.00168 -0.00066 D6 -0.00038 0.00098 -0.03426 0.01475 0.05783 D7 -0.00130 -0.00047 0.02682 0.14300 -0.20102 D8 0.00126 0.00203 0.00080 -0.00230 -0.03931 D9 -0.00020 0.00016 -0.00093 -0.00483 0.03462 D10 -0.00043 0.00074 0.00349 0.12378 -0.03429 D11 0.00001 0.00004 0.00797 -0.00759 0.00187 D12 -0.00034 -0.00064 -0.00181 -0.01353 -0.03784 D13 0.00019 0.00117 0.00140 0.03268 0.00957 B11 B12 B13 B14 B15 B11 0.39504 B12 0.00158 0.47908 B13 -0.00030 0.00740 0.38866 B14 -0.00001 0.00418 0.00105 0.39271 B15 0.00046 0.00233 -0.00008 0.00310 0.39461 A1 -0.00001 0.01434 -0.00064 0.00007 0.00052 A2 0.00004 0.00515 -0.00086 -0.00009 0.00118 A3 -0.00041 -0.01091 -0.00037 0.00180 0.00250 A4 0.00055 -0.00366 -0.00020 -0.00001 0.00005 A5 -0.00010 -0.00080 0.00019 -0.00010 0.00012 A6 -0.00005 -0.00136 0.00001 -0.00025 0.00041 A7 0.01117 0.00272 0.00729 0.00286 -0.00434 A8 -0.01647 0.12906 -0.00972 0.00120 0.01514 A9 -0.00695 0.20761 -0.00278 0.00597 0.01039 A10 -0.01365 0.01867 -0.00242 -0.00005 -0.00170 A11 -0.00360 0.10198 -0.02395 0.01255 -0.00751 A12 0.00485 -0.03828 0.00119 0.00132 -0.00432 A13 0.00011 0.04086 -0.00216 0.00239 -0.01769 A14 0.00228 0.04508 0.00493 -0.01837 0.00260 D1 -0.00018 0.03774 -0.00038 -0.00051 0.00016 D2 -0.00028 0.02328 0.00074 -0.00028 -0.00021 D3 -0.00025 -0.01446 -0.00036 0.00016 -0.00086 D4 0.00033 0.01022 -0.00026 -0.00002 0.00104 D5 0.00093 -0.00060 0.00003 0.00002 0.00085 D6 -0.03865 0.01872 -0.00303 0.00281 0.00081 D7 0.03547 0.07761 0.00462 -0.00262 0.00443 D8 -0.02253 0.05192 -0.00466 -0.00117 -0.00185 D9 -0.00220 -0.00158 0.00485 -0.00061 0.00161 D10 -0.00265 0.15873 0.00681 0.00086 0.00572 D11 -0.00046 -0.00983 -0.00616 0.00083 -0.00190 D12 -0.00144 0.00490 -0.00015 0.00781 0.00984 D13 -0.00136 -0.01615 -0.00034 -0.01050 -0.01228 A1 A2 A3 A4 A5 A1 0.25927 A2 0.11712 0.28552 A3 -0.05871 -0.02181 0.65051 A4 -0.00147 0.00028 -0.02017 0.26437 A5 -0.00553 -0.00509 0.03467 0.09143 0.26288 A6 0.00446 0.02298 0.13967 -0.02216 0.00603 A7 0.00386 -0.00261 -0.00748 0.00782 0.00607 A8 -0.06258 -0.04047 0.23618 0.02150 0.00987 A9 -0.03086 -0.05017 -0.04816 0.02045 -0.00256 A10 -0.00158 -0.00233 -0.01039 -0.00300 0.00278 A11 -0.00274 0.00861 -0.00855 0.00044 -0.00288 A12 0.00007 0.00071 0.00248 -0.00083 0.00063 A13 -0.00221 -0.00287 -0.00870 0.00004 0.00021 A14 0.00032 0.00063 0.00529 0.00003 -0.00008 D1 -0.02531 -0.05847 -0.09692 -0.00151 0.00146 D2 0.03612 -0.03148 -0.11302 -0.00235 -0.00095 D3 0.00183 0.00218 0.00318 -0.01414 -0.05155 D4 -0.00370 -0.00087 -0.01068 0.05064 0.01905 D5 0.00486 -0.01074 -0.03144 -0.00451 0.00417 D6 0.00022 -0.00026 -0.00738 -0.00104 0.00365 D7 -0.01658 -0.05896 -0.01987 -0.00961 0.02127 D8 0.01516 -0.04304 -0.24265 0.00295 0.00125 D9 -0.00010 -0.00020 -0.00112 -0.00029 0.00018 D10 -0.00919 -0.04285 -0.19217 0.00416 -0.00054 D11 0.00011 0.00108 0.00275 0.00088 0.00017 D12 -0.00260 -0.00025 -0.01393 0.00043 0.00018 D13 0.00214 -0.00272 -0.02211 -0.00073 0.00028 A6 A7 A8 A9 A10 A6 0.29825 A7 0.00038 6.11833 A8 0.00372 -6.12391 7.13036 A9 0.00072 -0.07054 0.50804 0.91376 A10 -0.00114 -0.03443 -0.00865 -0.00364 0.19515 A11 -0.00322 0.03906 -0.08206 0.20442 -0.00863 A12 0.00037 -0.00606 0.00393 -0.01003 -0.00653 A13 0.00066 0.01127 -0.03779 -0.05863 -0.00043 A14 -0.00081 -0.00415 -0.04112 -0.03770 -0.00185 D1 -0.00048 -0.00185 -0.17611 -0.08560 -0.00293 D2 0.00098 0.00395 -0.04824 0.07958 0.00102 D3 -0.00876 -0.00504 0.09515 0.03500 -0.00728 D4 -0.00462 -0.00011 -0.07941 -0.02010 -0.00686 D5 -0.02716 0.00034 -0.00346 -0.00261 0.00013 D6 -0.00055 -0.13827 0.13809 -0.09476 0.06627 D7 0.00320 0.15814 0.11591 0.26984 -0.07277 D8 0.00456 0.15452 -0.20162 -0.04720 0.04850 D9 0.00010 -0.10238 0.11689 -0.03126 -0.00461 D10 0.00284 -0.02108 0.22583 0.27067 -0.03428 D11 -0.00030 -0.02311 0.02544 -0.00200 -0.02617 D12 0.00067 -0.00430 -0.07544 -0.17224 -0.00169 D13 0.00087 0.00831 0.14988 0.13036 0.00722 A11 A12 A13 A14 D1 A11 0.65156 A12 0.14114 0.29825 A13 -0.00312 0.00593 0.26208 A14 -0.01591 -0.02226 0.09050 0.26337 D1 -0.01736 -0.00097 -0.00010 0.00005 0.15268 D2 -0.03752 -0.00164 0.00201 -0.00171 0.10847 D3 0.00855 -0.00074 0.00123 0.00229 0.00182 D4 -0.00475 -0.00079 -0.00171 -0.00196 -0.00222 D5 -0.00190 0.00031 -0.00005 -0.00076 0.01692 D6 0.04362 -0.00788 0.01055 0.00240 -0.00027 D7 -0.24039 0.00516 -0.01539 -0.04220 -0.03600 D8 -0.21837 -0.02827 0.02844 -0.04097 0.05924 D9 -0.00213 0.01788 0.00027 0.00112 0.00014 D10 -0.06400 -0.03261 -0.00284 -0.05643 -0.02046 D11 0.03165 0.02716 -0.00405 0.00461 -0.00018 D12 -0.10391 0.00455 -0.02028 -0.05182 -0.00420 D13 -0.00320 0.00881 0.05258 0.01507 0.00650 D2 D3 D4 D5 D6 D2 0.22484 D3 -0.00443 0.15176 D4 -0.00121 -0.03174 0.13652 D5 0.03700 -0.01959 -0.01550 0.09907 D6 0.00119 0.00040 -0.00218 0.00011 0.88669 D7 0.16811 -0.07188 -0.07626 -0.00514 -0.89386 D8 0.18345 -0.00901 0.00561 -0.00261 0.25350 D9 -0.00001 0.00042 -0.00285 -0.00097 0.22446 D10 0.09630 0.01842 -0.01310 -0.00283 0.00558 D11 0.00004 -0.00047 -0.00007 -0.00177 0.00251 D12 0.00156 0.00258 -0.00193 -0.00011 -0.00449 D13 0.01272 -0.00320 0.00221 -0.00041 0.00161 D7 D8 D9 D10 D11 D7 1.57875 D8 0.16866 0.94010 D9 -0.22246 -0.13998 0.26475 D10 0.26830 0.41818 0.00520 0.61950 D11 0.00162 -0.00033 0.00324 -0.05809 0.09907 D12 -0.01684 0.05453 -0.00225 -0.02240 -0.01555 D13 0.11630 0.12775 0.00120 0.22088 -0.01951 D12 D13 D12 0.13755 D13 -0.03304 0.15330 ANGLE THETA= 147.15683 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 40 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03518 -0.00003 0.00000 -0.00006 -0.00006 2.03512 B2 2.03274 0.00003 0.00000 0.00005 0.00005 2.03279 B3 2.66115 0.00005 0.00000 0.00001 0.00001 2.66116 B4 2.59153 0.00012 0.00000 0.00023 0.00023 2.59176 B5 2.02747 0.00013 0.00000 0.00020 0.00020 2.02767 B6 2.03207 -0.00004 0.00000 -0.00008 -0.00008 2.03199 B7 2.03322 -0.00010 0.00000 -0.00016 -0.00016 2.03306 B8 4.69912 -0.00022 0.00000 -0.00025 -0.00025 4.69887 B9 3.92583 0.00003 0.00000 0.00006 0.00006 3.92589 B10 2.59150 0.00020 0.00000 0.00026 0.00026 2.59176 B11 2.02754 0.00009 0.00000 0.00014 0.00014 2.02768 B12 2.66106 0.00007 0.00000 0.00008 0.00008 2.66113 B13 2.03326 -0.00012 0.00000 -0.00020 -0.00020 2.03306 B14 2.03517 -0.00002 0.00000 -0.00005 -0.00005 2.03511 B15 2.03253 0.00014 0.00000 0.00022 0.00022 2.03275 A1 1.97425 -0.00014 0.00000 -0.00024 -0.00024 1.97401 A2 2.05447 -0.00005 0.00000 0.00000 0.00000 2.05447 A3 2.10337 0.00000 0.00000 0.00003 0.00003 2.10340 A4 2.09287 -0.00015 0.00000 -0.00029 -0.00029 2.09257 A5 2.09257 -0.00013 0.00000 -0.00024 -0.00024 2.09233 A6 2.05671 0.00000 0.00000 0.00002 0.00002 2.05672 A7 2.20166 -0.00039 0.00000 -0.00021 -0.00021 2.20145 A8 1.76063 0.00009 0.00000 -0.00005 -0.00005 1.76058 A9 1.76063 -0.00010 0.00000 -0.00005 -0.00005 1.76058 A10 1.64024 -0.00003 0.00000 -0.00004 -0.00004 1.64020 A11 2.10338 0.00003 0.00000 0.00001 0.00001 2.10339 A12 2.06928 -0.00002 0.00000 -0.00003 -0.00003 2.06925 A13 2.06008 -0.00013 0.00000 -0.00023 -0.00023 2.05985 A14 2.05470 -0.00010 0.00000 -0.00018 -0.00018 2.05452 D1 2.49991 0.00007 0.00000 0.00025 0.00025 2.50017 D2 0.66383 -0.00006 0.00000 -0.00020 -0.00020 0.66363 D3 -0.58116 0.00010 0.00000 0.00027 0.00027 -0.58089 D4 3.05543 -0.00003 0.00000 -0.00001 -0.00001 3.05542 D5 2.79002 0.00001 0.00000 0.00011 0.00011 2.79013 D6 1.16626 -0.00003 0.00000 0.00000 0.00000 1.16626 D7 1.18292 -0.00005 0.00000 0.00004 0.00004 1.18297 D8 -0.96304 0.00000 0.00000 0.00000 0.00000 -0.96304 D9 1.15724 -0.00005 0.00000 -0.00010 -0.00010 1.15714 D10 1.18293 -0.00005 0.00000 0.00004 0.00004 1.18297 D11 -1.60463 -0.00003 0.00000 -0.00008 -0.00008 -1.60470 D12 -3.15118 0.00005 0.00000 0.00009 0.00009 -3.15109 D13 0.66401 -0.00014 0.00000 -0.00034 -0.00034 0.66367 Item Value Threshold Pt 3 Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.000340 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in energy=-2.738555D-07 Optimization completed. -- Optimized point # 3 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0769 -DE/DX = -0.0001 ! ! B2 1.0757 -DE/DX = 0.0001 ! ! B3 1.4082 -DE/DX = 0.0064 ! ! B4 1.3715 -DE/DX = -0.0052 ! ! B5 1.073 -DE/DX = 0.0 ! ! B6 1.0753 -DE/DX = 0.0001 ! ! B7 1.0758 -DE/DX = -0.0001 ! ! B8 2.4865 -DE/DX = -0.0001 ! ! B9 2.0775 -DE/DX = -0.0002 ! ! B10 1.3715 -DE/DX = -0.0052 ! ! B11 1.073 -DE/DX = 0.0 ! ! B12 1.4082 -DE/DX = 0.0064 ! ! B13 1.0758 -DE/DX = -0.0001 ! ! B14 1.0769 -DE/DX = -0.0001 ! ! B15 1.0757 -DE/DX = 0.0001 ! ! A1 113.1025 -DE/DX = -0.0002 ! ! A2 117.7123 -DE/DX = -0.0002 ! ! A3 120.5159 -DE/DX = -0.0139 ! ! A4 119.8955 -DE/DX = 0.0 ! ! A5 119.8818 -DE/DX = -0.0003 ! ! A6 117.8416 -DE/DX = 0.0003 ! ! A7 126.1335 -DE/DX = -0.0011 ! ! A8 100.8738 -DE/DX = -0.0569 ! ! A9 100.8735 -DE/DX = -0.0586 ! ! A10 93.9763 -DE/DX = -0.0013 ! ! A11 120.5155 -DE/DX = -0.0142 ! ! A12 118.5591 -DE/DX = -0.0003 ! ! A13 118.0205 -DE/DX = 0.0 ! ! A14 117.7153 -DE/DX = -0.0002 ! ! D1 143.2491 -DE/DX = -0.0001 ! ! D2 38.0232 -DE/DX = 0.0007 ! ! D3 -33.2827 -DE/DX = 0.0012 ! ! D4 175.0624 -DE/DX = 0.0 ! ! D5 159.8628 -DE/DX = 0.0001 ! ! D6 66.8218 -DE/DX = -0.0003 ! ! D7 67.779 -DE/DX = -0.0298 ! ! D8 -55.1779 -DE/DX = 0.0018 ! ! D9 66.2992 -DE/DX = -0.0003 ! ! D10 67.7794 -DE/DX = -0.0286 ! ! D11 -91.9428 -DE/DX = -0.0002 ! ! D12 -180.5442 -DE/DX = -0.0001 ! ! D13 38.0254 -DE/DX = 0.0009 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.91395 NET REACTION COORDINATE UP TO THIS POINT = 0.29714 # 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 H 1 1.076992( 1) 3 3 H 1 1.076258( 2) 2 112.880( 16) 4 4 C 1 1.413093( 3) 3 117.412( 17) 2 142.066( 30) 0 5 5 C 4 1.367403( 4) 1 120.526( 18) 3 38.541( 31) 0 6 6 H 5 1.073374( 5) 4 120.102( 19) 1 -32.585( 32) 0 7 7 H 5 1.074851( 6) 4 120.061( 20) 1 174.379( 33) 0 8 8 H 4 1.075287( 7) 1 117.760( 21) 5 159.935( 34) 0 9 9 H 5 2.493019( 8) 4 125.765( 22) 1 66.698( 35) 0 10 10 C 5 2.092104( 9) 4 100.618( 23) 1 67.614( 36) 0 11 11 C 10 1.367501( 10) 5 100.611( 24) 4 -55.222( 37) 0 12 12 H 10 1.073226( 11) 5 93.338( 25) 4 66.260( 38) 0 13 13 C 11 1.413159( 12) 10 120.528( 26) 5 67.610( 39) 0 14 14 H 11 1.075150( 13) 10 118.641( 27) 5 -92.151( 40) 0 15 15 H 13 1.077020( 14) 11 117.728( 28) 10 -181.241( 41) 0 16 16 H 13 1.076852( 15) 11 117.389( 29) 10 38.524( 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 1 0 0.000000 0.000000 1.076992 3 1 0 0.991582 0.000000 -0.418446 4 6 0 -0.984064 0.771162 -0.658605 5 6 0 -1.019708 0.832102 -2.024184 6 1 0 -0.108857 0.777661 -2.589444 7 1 0 -1.823418 1.346016 -2.519408 8 1 0 -1.871474 1.026878 -0.107828 9 1 0 -1.553729 -1.062669 -3.553826 10 6 0 -1.565767 -1.134509 -2.483706 11 6 0 -0.583212 -1.827448 -1.832183 12 1 0 -2.538237 -1.034434 -2.040872 13 6 0 -0.522185 -1.830081 -0.420345 14 1 0 0.309307 -2.086995 -2.372548 15 1 0 0.258096 -2.407363 0.046429 16 1 0 -1.455084 -1.873838 0.115748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076992 0.000000 3 H 1.076258 1.794315 0.000000 4 C 1.413093 2.139011 2.134372 0.000000 5 C 2.414439 3.368900 2.704824 1.367403 0.000000 6 H 2.705888 3.749582 2.555183 2.119946 1.073374 7 H 3.388809 4.250965 3.761652 2.120745 1.074851 8 H 2.137410 2.441453 3.057458 1.075287 2.106149 9 H 4.021569 4.998781 4.175941 3.474156 2.493019 10 C 3.147623 4.051827 3.477419 2.702027 2.092104 11 C 2.652659 3.484681 2.796104 2.879365 2.701962 12 H 3.417288 4.151358 4.020191 2.754322 2.406276 13 C 1.948991 2.421548 2.375014 2.652653 3.147546 14 H 3.174933 4.043580 2.939313 3.574838 3.226261 15 H 2.421604 2.631362 2.559200 3.484688 4.051463 16 H 2.375276 2.559791 3.127747 2.795980 3.477207 6 7 8 9 10 6 H 0.000000 7 H 1.807664 0.000000 8 H 3.054070 2.433079 0.000000 9 H 2.530712 2.635245 4.042532 0.000000 10 C 2.406275 2.494125 3.226429 1.072597 0.000000 11 C 2.754097 3.475811 3.574940 2.119161 1.367501 12 H 3.080017 2.531107 2.903486 1.805293 1.073226 13 C 3.417039 4.023290 3.174974 3.386991 2.414610 14 H 2.903129 4.044211 4.425038 2.432193 2.106059 15 H 4.150525 5.000407 4.043868 4.248853 3.368711 16 H 4.020054 4.176981 2.938965 3.759454 2.704813 11 12 13 14 15 11 C 0.000000 12 H 2.120034 0.000000 13 C 1.413159 2.706220 0.000000 14 H 1.075150 3.053915 2.137400 0.000000 15 H 2.138524 3.749832 1.077020 2.440637 0.000000 16 H 2.134654 2.555157 1.076852 3.057798 1.795673 16 16 H 0.000000 Interatomic angles: H2-C1-H3=112.8797 H2-C1-C4=117.7797 H3-C1-C4=117.4124 C1-C4-C5=120.5257 C4-C5-H6=120.1018 C4-C5-H7=120.061 H6-C5-H7=114.5911 C1-C4-H8=117.7598 C5-C4-H8=118.6475 C4-C5-H9=125.7651 H6-C5-H9= 79.6364 H7-C5-H9= 85.4416 C4-C5-C10=100.6182 H6-C5-C10= 93.3332 H7-C5-C10= 98.8054 H9-C5-C10= 25.1607 C5-C10-C11=100.6111 C5-C10-H12= 93.3378 C11-C10-H12=120.1135 C10-C11-C13=120.528 C10-C11-H14=118.6414 C13-C11-H14=117.7637 C11-C13-H15=117.728 C11-C13-H16=117.3892 H15-C13-H16=112.9605 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 -0.940942 1.212306 -0.251658 2 1 0 -1.300281 2.124420 0.194252 3 1 0 -0.836634 1.281887 -1.320587 4 6 0 -1.412614 -0.010005 0.277788 5 6 0 -1.013125 -1.201030 -0.262266 6 1 0 -0.805673 -1.273096 -1.312933 7 1 0 -1.303396 -2.126539 0.200856 8 1 0 -1.805674 -0.003811 1.278642 9 1 0 1.301175 -2.125847 -0.200048 10 6 0 1.012232 -1.201989 0.261972 11 6 0 1.412633 -0.011049 -0.277843 12 1 0 0.804833 -1.274380 1.312476 13 6 0 0.941880 1.211574 0.251876 14 1 0 1.805646 -0.005030 -1.278569 15 1 0 1.302171 2.123002 -0.194734 16 1 0 0.837448 1.280553 1.321430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5889063 4.0313271 2.4701058 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 231.7478099677 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) = -231.622230870 A.U. after 13 cycles Convg = 0.6745D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001733856 -0.018990428 -0.002762044 2 1 0.000050463 0.000064261 0.000003413 3 1 0.000038194 0.000488951 0.000280721 4 6 -0.002174348 0.001482948 -0.004580712 5 6 0.004681636 0.017008027 0.007028717 6 1 -0.000657628 -0.000699994 0.000206236 7 1 -0.000167095 0.000291425 -0.000126356 8 1 -0.000382734 0.000249544 0.000076910 9 1 0.000027796 0.000001472 -0.002026967 10 6 -0.002409982 -0.018811270 -0.001097206 11 6 -0.002551266 0.001971985 -0.004308782 12 1 0.000678886 0.000629672 0.000136164 13 6 0.003941654 0.017144798 0.007721453 14 1 0.000322810 -0.000164893 -0.000421945 15 1 -0.000163836 -0.000060654 0.000127678 16 1 0.000499307 -0.000605844 -0.000257280 ------------------------------------------------------------------- Cartesian Forces: Max 0.018990428 RMS 0.005639101 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000003( 1) 3 H 1 -0.000074( 2) 2 -0.000103( 16) 4 C 1 0.007761( 3) 3 -0.000222( 17) 2 -0.000120( 30) 0 5 C 4 -0.006337( 4) 1 -0.016938( 18) 3 0.000853( 31) 0 6 H 5 -0.000631( 5) 4 0.000226( 19) 1 0.001306( 32) 0 7 H 5 0.000322( 6) 4 -0.000042( 20) 1 0.000274( 33) 0 8 H 4 0.000415( 7) 1 0.000399( 21) 5 0.000117( 34) 0 9 H 5 0.001237( 8) 4 0.007553( 22) 1 -0.000382( 35) 0 10 C 5 -0.000598( 9) 4 -0.078572( 23) 1 -0.036541( 36) 0 11 C 10 -0.006430( 10) 5 -0.071643( 24) 4 0.002182( 37) 0 12 H 10 -0.000500( 11) 5 -0.001564( 25) 4 -0.000356( 38) 0 13 C 11 0.007739( 12) 10 -0.017257( 26) 5 -0.035101( 39) 0 14 H 11 0.000520( 13) 10 -0.000312( 27) 5 -0.000223( 40) 0 15 H 13 -0.000031( 14) 11 0.000310( 28) 10 -0.000271( 41) 0 16 H 13 -0.000536( 15) 11 0.000028( 29) 10 0.001136( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.078572429 RMS 0.018728857 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39272 B2 0.00301 0.39502 B3 0.00415 0.00341 0.47989 B4 0.00143 0.00227 0.09421 0.50944 B5 -0.00001 0.00053 0.00153 0.00544 0.39504 B6 0.00016 -0.00002 0.00090 0.00326 0.00301 B7 0.00106 -0.00030 0.00701 0.00554 -0.00027 B8 -0.00018 0.00025 0.00607 -0.00606 0.00087 B9 0.00135 0.00068 -0.00944 0.03456 0.00007 B10 -0.00083 0.00249 0.02703 -0.08640 0.00062 B11 -0.00001 -0.00001 0.00103 0.00007 -0.00040 B12 -0.00140 -0.00069 -0.07227 0.02709 0.00050 B13 -0.00011 0.00037 0.00071 -0.00101 0.00038 B14 0.00057 0.00069 -0.00160 -0.00062 0.00001 B15 0.00079 -0.00046 -0.00139 0.00323 -0.00017 A1 0.00254 0.02126 -0.02946 -0.02165 -0.00083 A2 -0.01807 0.02012 0.01298 -0.01391 0.00197 A3 0.01114 -0.00382 0.13933 0.08060 -0.00794 A4 -0.00060 0.00212 -0.00631 0.04477 0.00194 A5 0.00173 0.00002 0.00722 0.04132 -0.01827 A6 -0.00156 0.00483 0.03993 -0.03759 -0.00439 A7 0.00155 -0.00021 -0.00670 -0.01107 -0.00257 A8 0.00483 0.00938 0.20080 -0.02225 0.00221 A9 0.00402 0.00943 0.14459 -0.19850 -0.00450 A10 -0.00001 0.00024 0.01612 -0.02021 -0.00018 A11 0.00186 0.00182 -0.00930 -0.08565 0.00019 A12 0.00022 -0.00004 0.00123 -0.00058 0.00044 A13 -0.00055 0.00001 0.01187 0.00020 0.00013 A14 -0.00039 0.00065 0.00305 -0.00323 0.00015 D1 0.00816 -0.00036 0.02343 -0.03576 -0.00132 D2 -0.00259 -0.00250 -0.01162 -0.02818 -0.00300 D3 0.00042 0.00103 -0.01575 0.02631 0.01151 D4 -0.00057 0.00174 0.01159 -0.01669 -0.00893 D5 -0.00035 0.00042 -0.00231 0.00983 0.00182 D6 0.00022 0.00007 0.00344 -0.00525 -0.00065 D7 0.00168 0.00037 0.14913 -0.03713 -0.00511 D8 -0.00320 -0.00011 0.04193 -0.03767 -0.00509 D9 0.00005 -0.00011 -0.00010 -0.00173 0.00051 D10 0.00010 0.00609 0.09121 -0.13450 -0.00182 D11 0.00009 -0.00095 0.00093 0.00045 -0.00094 D12 -0.00045 0.00005 0.03665 0.00346 0.00009 D13 0.00012 -0.00005 -0.01312 0.00254 -0.00026 B6 B7 B8 B9 B10 B6 0.39272 B7 0.00106 0.38866 B8 0.00026 -0.00051 0.15656 B9 0.00112 0.00049 -0.06253 0.18760 B10 -0.00110 -0.00099 -0.01300 0.04468 0.51090 B11 0.00069 0.00037 0.00047 0.00184 0.00524 B12 0.00026 0.00088 0.00700 -0.00940 0.09387 B13 -0.00010 -0.00016 0.00018 0.00033 0.00521 B14 0.00000 -0.00012 -0.00052 0.00178 0.00152 B15 0.00008 0.00056 0.00175 -0.00085 0.00313 A1 -0.00140 0.00146 -0.00143 -0.00265 -0.00061 A2 -0.00212 0.00659 -0.00180 -0.00503 -0.00274 A3 0.00737 -0.02366 -0.00227 0.04546 -0.08473 A4 -0.01822 0.00527 -0.00092 -0.00529 0.00287 A5 0.00251 -0.00191 -0.00068 -0.00493 -0.00053 A6 0.00134 0.00124 0.00051 -0.00080 0.00017 A7 0.00340 0.00225 0.77081 -0.15090 0.03350 A8 -0.00587 -0.00379 -0.78033 0.47352 -0.21515 A9 0.00086 -0.00134 -0.00489 0.34206 -0.08097 A10 -0.00002 0.00096 0.00067 0.03405 -0.04237 A11 -0.00015 -0.00044 -0.00638 0.05312 0.11782 A12 -0.00026 -0.00003 -0.00123 0.00022 0.03901 A13 -0.00018 -0.00007 -0.00059 -0.00463 -0.00462 A14 -0.00014 -0.00053 -0.00128 -0.00611 -0.00554 D1 0.00103 -0.00086 -0.00150 -0.01477 0.00351 D2 0.00021 -0.00032 0.00055 0.01832 0.00583 D3 0.01082 0.00116 0.00480 -0.03787 0.01730 D4 -0.00817 -0.00073 -0.00374 0.01801 -0.00834 D5 -0.00080 0.00624 -0.00004 -0.00168 -0.00066 D6 -0.00038 0.00098 -0.03426 0.01475 0.05783 D7 -0.00130 -0.00047 0.02682 0.14300 -0.20102 D8 0.00126 0.00203 0.00080 -0.00230 -0.03931 D9 -0.00020 0.00016 -0.00093 -0.00483 0.03462 D10 -0.00043 0.00074 0.00349 0.12378 -0.03429 D11 0.00001 0.00004 0.00797 -0.00759 0.00187 D12 -0.00034 -0.00064 -0.00181 -0.01353 -0.03784 D13 0.00019 0.00117 0.00140 0.03268 0.00957 B11 B12 B13 B14 B15 B11 0.39504 B12 0.00158 0.47908 B13 -0.00030 0.00740 0.38866 B14 -0.00001 0.00418 0.00105 0.39271 B15 0.00046 0.00233 -0.00008 0.00310 0.39461 A1 -0.00001 0.01434 -0.00064 0.00007 0.00052 A2 0.00004 0.00515 -0.00086 -0.00009 0.00118 A3 -0.00041 -0.01091 -0.00037 0.00180 0.00250 A4 0.00055 -0.00366 -0.00020 -0.00001 0.00005 A5 -0.00010 -0.00080 0.00019 -0.00010 0.00012 A6 -0.00005 -0.00136 0.00001 -0.00025 0.00041 A7 0.01117 0.00272 0.00729 0.00286 -0.00434 A8 -0.01647 0.12906 -0.00972 0.00120 0.01514 A9 -0.00695 0.20761 -0.00278 0.00597 0.01039 A10 -0.01365 0.01867 -0.00242 -0.00005 -0.00170 A11 -0.00360 0.10198 -0.02395 0.01255 -0.00751 A12 0.00485 -0.03828 0.00119 0.00132 -0.00432 A13 0.00011 0.04086 -0.00216 0.00239 -0.01769 A14 0.00228 0.04508 0.00493 -0.01837 0.00260 D1 -0.00018 0.03774 -0.00038 -0.00051 0.00016 D2 -0.00028 0.02328 0.00074 -0.00028 -0.00021 D3 -0.00025 -0.01446 -0.00036 0.00016 -0.00086 D4 0.00033 0.01022 -0.00026 -0.00002 0.00104 D5 0.00093 -0.00060 0.00003 0.00002 0.00085 D6 -0.03865 0.01872 -0.00303 0.00281 0.00081 D7 0.03547 0.07761 0.00462 -0.00262 0.00443 D8 -0.02253 0.05192 -0.00466 -0.00117 -0.00185 D9 -0.00220 -0.00158 0.00485 -0.00061 0.00161 D10 -0.00265 0.15873 0.00681 0.00086 0.00572 D11 -0.00046 -0.00983 -0.00616 0.00083 -0.00190 D12 -0.00144 0.00490 -0.00015 0.00781 0.00984 D13 -0.00136 -0.01615 -0.00034 -0.01050 -0.01228 A1 A2 A3 A4 A5 A1 0.25927 A2 0.11712 0.28552 A3 -0.05871 -0.02181 0.65051 A4 -0.00147 0.00028 -0.02017 0.26437 A5 -0.00553 -0.00509 0.03467 0.09143 0.26288 A6 0.00446 0.02298 0.13967 -0.02216 0.00603 A7 0.00386 -0.00261 -0.00748 0.00782 0.00607 A8 -0.06258 -0.04047 0.23618 0.02150 0.00987 A9 -0.03086 -0.05017 -0.04816 0.02045 -0.00256 A10 -0.00158 -0.00233 -0.01039 -0.00300 0.00278 A11 -0.00274 0.00861 -0.00855 0.00044 -0.00288 A12 0.00007 0.00071 0.00248 -0.00083 0.00063 A13 -0.00221 -0.00287 -0.00870 0.00004 0.00021 A14 0.00032 0.00063 0.00529 0.00003 -0.00008 D1 -0.02531 -0.05847 -0.09692 -0.00151 0.00146 D2 0.03612 -0.03148 -0.11302 -0.00235 -0.00095 D3 0.00183 0.00218 0.00318 -0.01414 -0.05155 D4 -0.00370 -0.00087 -0.01068 0.05064 0.01905 D5 0.00486 -0.01074 -0.03144 -0.00451 0.00417 D6 0.00022 -0.00026 -0.00738 -0.00104 0.00365 D7 -0.01658 -0.05896 -0.01987 -0.00961 0.02127 D8 0.01516 -0.04304 -0.24265 0.00295 0.00125 D9 -0.00010 -0.00020 -0.00112 -0.00029 0.00018 D10 -0.00919 -0.04285 -0.19217 0.00416 -0.00054 D11 0.00011 0.00108 0.00275 0.00088 0.00017 D12 -0.00260 -0.00025 -0.01393 0.00043 0.00018 D13 0.00214 -0.00272 -0.02211 -0.00073 0.00028 A6 A7 A8 A9 A10 A6 0.29825 A7 0.00038 6.11833 A8 0.00372 -6.12391 7.13036 A9 0.00072 -0.07054 0.50804 0.91376 A10 -0.00114 -0.03443 -0.00865 -0.00364 0.19515 A11 -0.00322 0.03906 -0.08206 0.20442 -0.00863 A12 0.00037 -0.00606 0.00393 -0.01003 -0.00653 A13 0.00066 0.01127 -0.03779 -0.05863 -0.00043 A14 -0.00081 -0.00415 -0.04112 -0.03770 -0.00185 D1 -0.00048 -0.00185 -0.17611 -0.08560 -0.00293 D2 0.00098 0.00395 -0.04824 0.07958 0.00102 D3 -0.00876 -0.00504 0.09515 0.03500 -0.00728 D4 -0.00462 -0.00011 -0.07941 -0.02010 -0.00686 D5 -0.02716 0.00034 -0.00346 -0.00261 0.00013 D6 -0.00055 -0.13827 0.13809 -0.09476 0.06627 D7 0.00320 0.15814 0.11591 0.26984 -0.07277 D8 0.00456 0.15452 -0.20162 -0.04720 0.04850 D9 0.00010 -0.10238 0.11689 -0.03126 -0.00461 D10 0.00284 -0.02108 0.22583 0.27067 -0.03428 D11 -0.00030 -0.02311 0.02544 -0.00200 -0.02617 D12 0.00067 -0.00430 -0.07544 -0.17224 -0.00169 D13 0.00087 0.00831 0.14988 0.13036 0.00722 A11 A12 A13 A14 D1 A11 0.65156 A12 0.14114 0.29825 A13 -0.00312 0.00593 0.26208 A14 -0.01591 -0.02226 0.09050 0.26337 D1 -0.01736 -0.00097 -0.00010 0.00005 0.15268 D2 -0.03752 -0.00164 0.00201 -0.00171 0.10847 D3 0.00855 -0.00074 0.00123 0.00229 0.00182 D4 -0.00475 -0.00079 -0.00171 -0.00196 -0.00222 D5 -0.00190 0.00031 -0.00005 -0.00076 0.01692 D6 0.04362 -0.00788 0.01055 0.00240 -0.00027 D7 -0.24039 0.00516 -0.01539 -0.04220 -0.03600 D8 -0.21837 -0.02827 0.02844 -0.04097 0.05924 D9 -0.00213 0.01788 0.00027 0.00112 0.00014 D10 -0.06400 -0.03261 -0.00284 -0.05643 -0.02046 D11 0.03165 0.02716 -0.00405 0.00461 -0.00018 D12 -0.10391 0.00455 -0.02028 -0.05182 -0.00420 D13 -0.00320 0.00881 0.05258 0.01507 0.00650 D2 D3 D4 D5 D6 D2 0.22484 D3 -0.00443 0.15176 D4 -0.00121 -0.03174 0.13652 D5 0.03700 -0.01959 -0.01550 0.09907 D6 0.00119 0.00040 -0.00218 0.00011 0.88669 D7 0.16811 -0.07188 -0.07626 -0.00514 -0.89386 D8 0.18345 -0.00901 0.00561 -0.00261 0.25350 D9 -0.00001 0.00042 -0.00285 -0.00097 0.22446 D10 0.09630 0.01842 -0.01310 -0.00283 0.00558 D11 0.00004 -0.00047 -0.00007 -0.00177 0.00251 D12 0.00156 0.00258 -0.00193 -0.00011 -0.00449 D13 0.01272 -0.00320 0.00221 -0.00041 0.00161 D7 D8 D9 D10 D11 D7 1.57875 D8 0.16866 0.94010 D9 -0.22246 -0.13998 0.26475 D10 0.26830 0.41818 0.00520 0.61950 D11 0.00162 -0.00033 0.00324 -0.05809 0.09907 D12 -0.01684 0.05453 -0.00225 -0.02240 -0.01555 D13 0.11630 0.12775 0.00120 0.22088 -0.01951 D12 D13 D12 0.13755 D13 -0.03304 0.15330 ANGLE THETA= 140.32616 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 45 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03522 0.00021 0.00000 0.00032 0.00032 2.03554 B2 2.03383 -0.00013 0.00000 -0.00022 -0.00022 2.03361 B3 2.67036 0.00001 0.00000 -0.00002 -0.00002 2.67034 B4 2.58402 0.00010 0.00000 -0.00002 -0.00002 2.58400 B5 2.02838 -0.00062 0.00000 -0.00097 -0.00097 2.02741 B6 2.03117 0.00025 0.00000 0.00043 0.00043 2.03160 B7 2.03200 0.00051 0.00000 0.00082 0.00082 2.03281 B8 4.71112 0.00133 0.00000 0.00209 0.00209 4.71321 B9 3.95350 0.00001 0.00000 -0.00001 -0.00001 3.95349 B10 2.58420 -0.00028 0.00000 -0.00019 -0.00019 2.58401 B11 2.02810 -0.00050 0.00000 -0.00075 -0.00075 2.02735 B12 2.67048 -0.00009 0.00000 -0.00010 -0.00010 2.67039 B13 2.03174 0.00065 0.00000 0.00103 0.00103 2.03277 B14 2.03527 0.00017 0.00000 0.00028 0.00028 2.03555 B15 2.03496 -0.00071 0.00000 -0.00113 -0.00113 2.03383 A1 1.97012 0.00003 0.00000 0.00017 0.00017 1.97029 A2 2.04923 -0.00007 0.00000 -0.00009 -0.00009 2.04914 A3 2.10357 0.00011 0.00000 0.00001 0.00001 2.10358 A4 2.09617 0.00009 0.00000 0.00017 0.00017 2.09635 A5 2.09546 0.00009 0.00000 0.00013 0.00013 2.09559 A6 2.05530 0.00000 0.00000 0.00001 0.00001 2.05531 A7 2.19502 0.00180 0.00000 0.00061 0.00061 2.19562 A8 1.75612 -0.00077 0.00000 -0.00009 -0.00009 1.75603 A9 1.75599 0.00013 0.00000 0.00001 0.00001 1.75601 A10 1.62905 0.00007 0.00000 0.00013 0.00013 1.62918 A11 2.10361 -0.00011 0.00000 -0.00004 -0.00004 2.10357 A12 2.07068 0.00007 0.00000 0.00009 0.00009 2.07078 A13 2.05474 0.00012 0.00000 0.00021 0.00021 2.05495 A14 2.04883 0.00008 0.00000 0.00017 0.00017 2.04900 D1 2.47952 -0.00001 0.00000 0.00015 0.00015 2.47967 D2 0.67266 -0.00007 0.00000 -0.00019 -0.00019 0.67246 D3 -0.56871 -0.00005 0.00000 -0.00012 -0.00012 -0.56883 D4 3.04349 0.00010 0.00000 0.00021 0.00021 3.04370 D5 2.79139 0.00006 0.00000 0.00008 0.00008 2.79147 D6 1.16410 0.00000 0.00000 0.00006 0.00006 1.16416 D7 1.18008 0.00007 0.00000 0.00005 0.00005 1.18013 D8 -0.96381 -0.00019 0.00000 -0.00011 -0.00011 -0.96392 D9 1.15646 0.00013 0.00000 0.00015 0.00015 1.15661 D10 1.18002 0.00016 0.00000 0.00012 0.00012 1.18014 D11 -1.60834 0.00005 0.00000 0.00003 0.00003 -1.60831 D12 -3.16325 -0.00008 0.00000 -0.00007 -0.00007 -3.16332 D13 0.67237 0.00005 0.00000 -0.00001 -0.00001 0.67235 Item Value Threshold Pt 4 Converged? Maximum Force 0.001804 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.002089 0.001800 NO RMS Displacement 0.000490 0.001200 YES Predicted change in energy=-3.944186D-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 H 1 1.077163( 1) 3 3 H 1 1.076142( 2) 2 112.889( 16) 4 4 C 1 1.413084( 3) 3 117.407( 17) 2 142.075( 30) 0 5 5 C 4 1.367393( 4) 1 120.526( 18) 3 38.529( 31) 0 6 6 H 5 1.072862( 5) 4 120.112( 19) 1 -32.592( 32) 0 7 7 H 5 1.075076( 6) 4 120.069( 20) 1 174.391( 33) 0 8 8 H 4 1.075719( 7) 1 117.761( 21) 5 159.939( 34) 0 9 9 H 5 2.494124( 8) 4 125.800( 22) 1 66.702( 35) 0 10 10 C 5 2.092097( 9) 4 100.613( 23) 1 67.617( 36) 0 11 11 C 10 1.367402( 10) 5 100.612( 24) 4 -55.228( 37) 0 12 12 H 10 1.072829( 11) 5 93.345( 25) 4 66.269( 38) 0 13 13 C 11 1.413109( 12) 10 120.526( 26) 5 67.617( 39) 0 14 14 H 11 1.075695( 13) 10 118.647( 27) 5 -92.149( 40) 0 15 15 H 13 1.077169( 14) 11 117.740( 28) 10 -181.245( 41) 0 16 16 H 13 1.076256( 15) 11 117.399( 29) 10 38.523( 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 1 0 0.000000 0.000000 1.077163 3 1 0 0.991404 0.000000 -0.418569 4 6 0 -0.984127 0.771041 -0.658632 5 6 0 -1.019774 0.831946 -2.024202 6 1 0 -0.109439 0.777734 -2.589343 7 1 0 -1.823539 1.346014 -2.519667 8 1 0 -1.871895 1.026860 -0.107636 9 1 0 -1.553784 -1.062810 -3.555667 10 6 0 -1.565742 -1.134737 -2.483489 11 6 0 -0.583136 -1.827515 -1.832082 12 1 0 -2.537936 -1.034775 -2.040986 13 6 0 -0.522067 -1.830124 -0.420297 14 1 0 0.309835 -2.087195 -2.372721 15 1 0 0.258290 -2.407376 0.046732 16 1 0 -1.454335 -1.873946 0.115690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077163 0.000000 3 H 1.076142 1.794463 0.000000 4 C 1.413084 2.139158 2.134212 0.000000 5 C 2.414429 3.369056 2.704631 1.367393 0.000000 6 H 2.705835 3.749682 2.555188 2.119616 1.072862 7 H 3.389066 4.251380 3.761685 2.121004 1.075076 8 H 2.137760 2.441757 3.057712 1.075719 2.106497 9 H 4.023255 5.000692 4.177192 3.475678 2.494124 10 C 3.147522 4.051842 3.477143 2.701921 2.092097 11 C 2.652618 3.484762 2.795891 2.879284 2.701906 12 H 3.417236 4.151473 4.019855 2.754305 2.406189 13 C 1.948988 2.421630 2.374858 2.652614 3.147514 14 H 3.175246 4.044018 2.939325 3.575186 3.226563 15 H 2.421644 2.631342 2.559184 3.484749 4.051596 16 H 2.374900 2.559530 3.127099 2.795823 3.477044 6 7 8 9 10 6 H 0.000000 7 H 1.807190 0.000000 8 H 3.054044 2.433535 0.000000 9 H 2.531307 2.636001 4.044358 0.000000 10 C 2.406152 2.494373 3.226594 1.074654 0.000000 11 C 2.754116 3.476012 3.575202 2.120772 1.367402 12 H 3.079526 2.531335 2.903755 1.806543 1.072829 13 C 3.417008 4.023560 3.175239 3.388769 2.414454 14 H 2.903538 4.044725 4.425821 2.433475 2.106474 15 H 4.150788 5.000835 4.044192 4.250735 3.368787 16 H 4.019621 4.177267 2.939201 3.761209 2.704547 11 12 13 14 15 11 C 0.000000 12 H 2.119745 0.000000 13 C 1.413109 2.706093 0.000000 14 H 1.075695 3.054084 2.137781 0.000000 15 H 2.138733 3.749864 1.077169 2.441091 0.000000 16 H 2.134236 2.555318 1.076256 3.057771 1.795101 16 16 H 0.000000 Interatomic angles: H2-C1-H3=112.8894 H2-C1-C4=117.7811 H3-C1-C4=117.4072 C1-C4-C5=120.5262 C4-C5-H6=120.1117 C4-C5-H7=120.0687 H6-C5-H7=114.568 C1-C4-H8=117.7605 C5-C4-H8=118.6477 C4-C5-H9=125.7998 H6-C5-H9= 79.6208 H7-C5-H9= 85.423 C4-C5-C10=100.613 H6-C5-C10= 93.3417 H7-C5-C10= 98.8136 H9-C5-C10= 25.2005 C5-C10-C11=100.6119 C5-C10-H12= 93.3449 C11-C10-H12=120.126 C10-C11-C13=120.5259 C10-C11-H14=118.6467 C13-C11-H14=117.7622 C11-C13-H15=117.7401 C11-C13-H16=117.399 H15-C13-H16=112.9413 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 -0.941468 1.211906 -0.251744 2 1 0 -1.301255 2.124029 0.194201 3 1 0 -0.837035 1.281345 -1.320553 4 6 0 -1.412601 -0.010596 0.277718 5 6 0 -1.012577 -1.201453 -0.262286 6 1 0 -0.805231 -1.273632 -1.312443 7 1 0 -1.302603 -2.127347 0.200741 8 1 0 -1.805917 -0.004550 1.278935 9 1 0 1.302664 -2.126931 -0.200610 10 6 0 1.012717 -1.201379 0.262172 11 6 0 1.412601 -0.010414 -0.277719 12 1 0 0.805451 -1.273973 1.312282 13 6 0 0.941324 1.211997 0.251890 14 1 0 1.805910 -0.004243 -1.278914 15 1 0 1.301197 2.123800 -0.194652 16 1 0 0.836838 1.281137 1.320828 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5887248 4.0313643 2.4700397 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 231.7414566441 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) = -231.622236953 A.U. after 9 cycles Convg = 0.7761D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001817320 -0.018991486 -0.002627227 2 1 0.000059375 0.000069728 -0.000126723 3 1 0.000122296 0.000491302 0.000268974 4 6 -0.002446400 0.001576158 -0.004400589 5 6 0.004243250 0.017129304 0.007098988 6 1 -0.000316298 -0.000750713 0.000025829 7 1 -0.000074067 0.000202548 -0.000017104 8 1 -0.000120734 0.000171135 -0.000086123 9 1 0.000023339 -0.000118486 -0.000491155 10 6 -0.002200427 -0.018667837 -0.002774548 11 6 -0.002134473 0.001801128 -0.004519841 12 1 0.000415110 0.000666879 0.000248495 13 6 0.004376448 0.017092450 0.007641479 14 1 -0.000016820 -0.000061098 -0.000221661 15 1 -0.000215094 -0.000003947 0.000041718 16 1 0.000101817 -0.000607065 -0.000060512 ------------------------------------------------------------------- Cartesian Forces: Max 0.018991486 RMS 0.005631049 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000127( 1) 3 H 1 0.000008( 2) 2 -0.000121( 16) 4 C 1 0.007759( 3) 3 -0.000202( 17) 2 -0.000131( 30) 0 5 C 4 -0.006329( 4) 1 -0.016933( 18) 3 0.000863( 31) 0 6 H 5 -0.000244( 5) 4 0.000167( 19) 1 0.001356( 32) 0 7 H 5 0.000160( 6) 4 -0.000123( 20) 1 0.000233( 33) 0 8 H 4 0.000096( 7) 1 0.000397( 21) 5 0.000112( 34) 0 9 H 5 0.000387( 8) 4 0.001502( 22) 1 -0.000265( 35) 0 10 C 5 -0.000370( 9) 4 -0.072443( 23) 1 -0.036632( 36) 0 11 C 10 -0.006342( 10) 5 -0.071565( 24) 4 0.002136( 37) 0 12 H 10 -0.000212( 11) 5 -0.001579( 25) 4 -0.000336( 38) 0 13 C 11 0.007769( 12) 10 -0.017253( 26) 5 -0.035081( 39) 0 14 H 11 0.000112( 13) 10 -0.000325( 27) 5 -0.000218( 40) 0 15 H 13 -0.000136( 14) 11 0.000220( 28) 10 -0.000242( 41) 0 16 H 13 -0.000094( 15) 11 -0.000027( 29) 10 0.001104( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.072443332 RMS 0.018088262 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) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39266 B2 0.00305 0.39500 B3 0.00396 0.00353 0.47986 B4 0.00182 0.00203 0.09426 0.50932 B5 0.00011 0.00047 0.00210 0.00428 0.39484 B6 0.00012 0.00000 0.00067 0.00374 0.00308 B7 0.00095 -0.00025 0.00655 0.00648 -0.00010 B8 -0.00068 0.00052 0.00481 -0.00347 0.00197 B9 0.00172 0.00045 -0.00908 0.03381 -0.00092 B10 -0.00047 0.00227 0.02719 -0.08674 -0.00040 B11 0.00008 -0.00005 0.00145 -0.00079 -0.00055 B12 -0.00166 -0.00052 -0.07225 0.02706 0.00128 B13 -0.00024 0.00043 0.00012 0.00021 0.00060 B14 0.00053 0.00071 -0.00176 -0.00030 0.00009 B15 0.00101 -0.00058 -0.00073 0.00189 -0.00064 A1 0.00255 0.02125 -0.02948 -0.02160 -0.00088 A2 -0.01794 0.02004 0.01302 -0.01400 0.00160 A3 0.01143 -0.00400 0.13936 0.08052 -0.00879 A4 -0.00068 0.00217 -0.00640 0.04496 0.00215 A5 0.00167 0.00006 0.00710 0.04157 -0.01812 A6 -0.00158 0.00484 0.03992 -0.03758 -0.00434 A7 0.00288 -0.00132 -0.01518 0.00616 -0.00904 A8 0.00416 0.01008 0.20946 -0.03986 0.00677 A9 0.00459 0.00907 0.14476 -0.19887 -0.00614 A10 0.00007 0.00019 0.01611 -0.02019 -0.00042 A11 0.00215 0.00164 -0.00926 -0.08574 -0.00064 A12 0.00023 -0.00004 0.00121 -0.00054 0.00040 A13 -0.00059 0.00003 0.01174 0.00047 0.00020 A14 -0.00034 0.00062 0.00298 -0.00308 -0.00001 D1 0.00827 -0.00043 0.02343 -0.03576 -0.00166 D2 -0.00268 -0.00244 -0.01161 -0.02819 -0.00273 D3 0.00033 0.00109 -0.01569 0.02619 0.01178 D4 -0.00049 0.00169 0.01154 -0.01659 -0.00917 D5 -0.00036 0.00042 -0.00232 0.00985 0.00182 D6 0.00042 -0.00005 0.00363 -0.00564 -0.00117 D7 0.00152 0.00047 0.14898 -0.03683 -0.00469 D8 -0.00371 0.00020 0.04182 -0.03742 -0.00361 D9 0.00000 -0.00008 -0.00007 -0.00177 0.00065 D10 0.00021 0.00601 0.09125 -0.13459 -0.00216 D11 0.00009 -0.00095 0.00094 0.00043 -0.00094 D12 -0.00033 -0.00002 0.03670 0.00334 -0.00025 D13 -0.00008 0.00007 -0.01319 0.00268 0.00030 B6 B7 B8 B9 B10 B6 0.39270 B7 0.00100 0.38851 B8 -0.00016 -0.00142 0.15271 B9 0.00153 0.00131 -0.05993 0.18646 B10 -0.00067 -0.00016 -0.01059 0.04384 0.51040 B11 0.00074 0.00049 0.00127 0.00110 0.00448 B12 -0.00007 0.00024 0.00532 -0.00898 0.09401 B13 -0.00018 -0.00034 -0.00099 0.00138 0.00628 B14 -0.00003 -0.00018 -0.00086 0.00206 0.00180 B15 0.00026 0.00096 0.00354 -0.00214 0.00191 A1 -0.00138 0.00150 -0.00135 -0.00264 -0.00058 A2 -0.00197 0.00689 -0.00093 -0.00532 -0.00290 A3 0.00773 -0.02296 -0.00036 0.04491 -0.08498 A4 -0.01831 0.00509 -0.00150 -0.00502 0.00308 A5 0.00245 -0.00203 -0.00116 -0.00465 -0.00029 A6 0.00131 0.00119 0.00039 -0.00076 0.00019 A7 0.00636 0.00750 0.77520 -0.14146 0.04664 A8 -0.00803 -0.00748 -0.78033 0.46269 -0.22902 A9 0.00155 0.00001 -0.00111 0.34085 -0.08162 A10 0.00009 0.00116 0.00118 0.03393 -0.04240 A11 0.00020 0.00024 -0.00452 0.05258 0.11758 A12 -0.00025 -0.00001 -0.00117 0.00023 0.03903 A13 -0.00021 -0.00013 -0.00089 -0.00438 -0.00438 A14 -0.00007 -0.00039 -0.00100 -0.00609 -0.00545 D1 0.00117 -0.00057 -0.00074 -0.01497 0.00344 D2 0.00010 -0.00054 -0.00003 0.01847 0.00589 D3 0.01071 0.00094 0.00429 -0.03781 0.01726 D4 -0.00807 -0.00053 -0.00327 0.01795 -0.00830 D5 -0.00080 0.00624 -0.00005 -0.00167 -0.00065 D6 -0.00016 0.00141 -0.03289 0.01415 0.05740 D7 -0.00147 -0.00082 0.02572 0.14347 -0.20067 D8 0.00064 0.00081 -0.00258 -0.00126 -0.03878 D9 -0.00027 0.00004 -0.00123 -0.00478 0.03461 D10 -0.00029 0.00102 0.00427 0.12352 -0.03443 D11 0.00001 0.00005 0.00799 -0.00760 0.00185 D12 -0.00020 -0.00036 -0.00101 -0.01381 -0.03800 D13 -0.00004 0.00071 0.00009 0.03310 0.00981 B11 B12 B13 B14 B15 B11 0.39493 B12 0.00216 0.47917 B13 -0.00015 0.00658 0.38843 B14 0.00004 0.00397 0.00097 0.39269 B15 0.00011 0.00321 0.00042 0.00325 0.39379 A1 -0.00005 0.01430 -0.00059 0.00008 0.00047 A2 -0.00024 0.00518 -0.00047 0.00001 0.00074 A3 -0.00105 -0.01094 0.00053 0.00203 0.00151 A4 0.00071 -0.00378 -0.00043 -0.00008 0.00034 A5 0.00001 -0.00096 0.00003 -0.00014 0.00035 A6 -0.00001 -0.00137 -0.00005 -0.00026 0.00047 A7 0.00628 -0.00981 0.01402 0.00429 -0.00805 A8 -0.01301 0.14168 -0.01444 0.00029 0.01659 A9 -0.00817 0.20771 -0.00105 0.00641 0.00845 A10 -0.01383 0.01863 -0.00216 0.00002 -0.00197 A11 -0.00422 0.10196 -0.02308 0.01278 -0.00847 A12 0.00482 -0.03831 0.00123 0.00133 -0.00435 A13 0.00015 0.04068 -0.00223 0.00237 -0.01755 A14 0.00216 0.04496 0.00511 -0.01832 0.00244 D1 -0.00044 0.03771 -0.00002 -0.00042 -0.00023 D2 -0.00008 0.02331 0.00046 -0.00035 0.00010 D3 -0.00005 -0.01435 -0.00064 0.00009 -0.00058 D4 0.00015 0.01013 -0.00001 0.00004 0.00079 D5 0.00093 -0.00061 0.00003 0.00002 0.00085 D6 -0.03904 0.01894 -0.00248 0.00296 0.00013 D7 0.03578 0.07744 0.00417 -0.00274 0.00498 D8 -0.02142 0.05188 -0.00622 -0.00157 -0.00011 D9 -0.00209 -0.00154 0.00469 -0.00065 0.00177 D10 -0.00290 0.15876 0.00716 0.00095 0.00532 D11 -0.00046 -0.00982 -0.00616 0.00083 -0.00191 D12 -0.00169 0.00494 0.00021 0.00790 0.00944 D13 -0.00094 -0.01619 -0.00093 -0.01065 -0.01161 A1 A2 A3 A4 A5 A1 0.25928 A2 0.11713 0.28547 A3 -0.05868 -0.02187 0.65045 A4 -0.00147 0.00035 -0.02003 0.26431 A5 -0.00553 -0.00501 0.03485 0.09137 0.26282 A6 0.00445 0.02298 0.13968 -0.02217 0.00601 A7 0.00506 0.00255 0.00530 0.00598 0.00570 A8 -0.06370 -0.04584 0.22311 0.02369 0.01067 A9 -0.03080 -0.05037 -0.04842 0.02075 -0.00219 A10 -0.00157 -0.00233 -0.01037 -0.00297 0.00283 A11 -0.00271 0.00855 -0.00861 0.00057 -0.00270 A12 0.00007 0.00072 0.00250 -0.00084 0.00063 A13 -0.00220 -0.00278 -0.00850 -0.00001 0.00017 A14 0.00033 0.00067 0.00540 0.00003 -0.00006 D1 -0.02529 -0.05848 -0.09692 -0.00146 0.00153 D2 0.03611 -0.03147 -0.11303 -0.00239 -0.00100 D3 0.00181 0.00215 0.00309 -0.01416 -0.05159 D4 -0.00368 -0.00085 -0.01060 0.05066 0.01909 D5 0.00486 -0.01074 -0.03143 -0.00451 0.00417 D6 0.00023 -0.00041 -0.00767 -0.00090 0.00379 D7 -0.01659 -0.05885 -0.01964 -0.00972 0.02116 D8 0.01510 -0.04289 -0.24246 0.00269 0.00092 D9 -0.00011 -0.00021 -0.00116 -0.00031 0.00015 D10 -0.00918 -0.04289 -0.19223 0.00422 -0.00046 D11 0.00011 0.00107 0.00274 0.00088 0.00017 D12 -0.00259 -0.00030 -0.01402 0.00050 0.00026 D13 0.00212 -0.00265 -0.02201 -0.00083 0.00015 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00039 6.36494 A8 0.00451 -6.34359 7.32214 A9 0.00074 -0.04771 0.48434 0.91297 A10 -0.00114 -0.03039 -0.01269 -0.00365 0.19516 A11 -0.00322 0.05150 -0.09478 0.20416 -0.00861 A12 0.00037 -0.00519 0.00312 -0.00998 -0.00652 A13 0.00065 0.01249 -0.03856 -0.05824 -0.00038 A14 -0.00081 -0.00026 -0.04479 -0.03752 -0.00181 D1 -0.00048 0.00367 -0.18169 -0.08566 -0.00291 D2 0.00097 -0.00036 -0.04390 0.07961 0.00100 D3 -0.00875 -0.01032 0.10027 0.03487 -0.00732 D4 -0.00462 0.00457 -0.08397 -0.02000 -0.00683 D5 -0.02716 0.00044 -0.00353 -0.00259 0.00014 D6 -0.00053 -0.13323 0.13233 -0.09538 0.06621 D7 0.00319 0.15392 0.12070 0.27033 -0.07273 D8 0.00454 0.13328 -0.17971 -0.04659 0.04849 D9 0.00010 -0.10513 0.11960 -0.03130 -0.00462 D10 0.00285 -0.01645 0.22101 0.27049 -0.03428 D11 -0.00030 -0.02315 0.02546 -0.00202 -0.02618 D12 0.00068 0.00005 -0.08003 -0.17245 -0.00171 D13 0.00086 0.00059 0.15791 0.13065 0.00722 A11 A12 A13 A14 D1 A11 0.65150 A12 0.14117 0.29825 A13 -0.00293 0.00594 0.26206 A14 -0.01580 -0.02225 0.09054 0.26342 D1 -0.01735 -0.00095 -0.00002 0.00010 0.15269 D2 -0.03753 -0.00165 0.00194 -0.00175 0.10846 D3 0.00846 -0.00076 0.00117 0.00223 0.00178 D4 -0.00467 -0.00078 -0.00165 -0.00191 -0.00218 D5 -0.00189 0.00031 -0.00006 -0.00076 0.01692 D6 0.04334 -0.00788 0.01068 0.00242 -0.00037 D7 -0.24017 0.00515 -0.01550 -0.04221 -0.03592 D8 -0.21819 -0.02831 0.02809 -0.04115 0.05927 D9 -0.00216 0.01787 0.00024 0.00109 0.00012 D10 -0.06406 -0.03260 -0.00276 -0.05640 -0.02047 D11 0.03164 0.02716 -0.00405 0.00461 -0.00018 D12 -0.10399 0.00455 -0.02020 -0.05180 -0.00422 D13 -0.00310 0.00879 0.05244 0.01501 0.00652 D2 D3 D4 D5 D6 D2 0.22485 D3 -0.00439 0.15183 D4 -0.00124 -0.03180 0.13658 D5 0.03700 -0.01959 -0.01550 0.09907 D6 0.00127 0.00043 -0.00221 0.00012 0.88638 D7 0.16805 -0.07190 -0.07624 -0.00514 -0.89362 D8 0.18344 -0.00888 0.00550 -0.00263 0.25404 D9 0.00000 0.00045 -0.00288 -0.00098 0.22449 D10 0.09631 0.01839 -0.01308 -0.00283 0.00545 D11 0.00005 -0.00047 -0.00007 -0.00177 0.00250 D12 0.00158 0.00257 -0.00192 -0.00010 -0.00463 D13 0.01270 -0.00316 0.00218 -0.00041 0.00183 D7 D8 D9 D10 D11 D7 1.57855 D8 0.16823 0.93964 D9 -0.22248 -0.13993 0.26476 D10 0.26841 0.41832 0.00519 0.61946 D11 0.00162 -0.00031 0.00324 -0.05810 0.09907 D12 -0.01673 0.05470 -0.00225 -0.02244 -0.01555 D13 0.11612 0.12752 0.00121 0.22094 -0.01951 D12 D13 D12 0.13749 D13 -0.03296 0.15320 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 145.88598 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 45 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03554 0.00000 0.00000 0.00001 0.00000 2.03554 B2 2.03361 0.00000 0.00000 0.00000 0.00000 2.03361 B3 2.67034 0.00000 0.00000 0.00000 0.00000 2.67034 B4 2.58400 -0.00001 0.00000 -0.00001 -0.00001 2.58399 B5 2.02741 0.00000 0.00001 -0.00001 0.00000 2.02742 B6 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 B7 2.03281 0.00000 -0.00001 0.00001 0.00000 2.03281 B8 4.71321 0.00001 -0.00003 0.00010 0.00008 4.71329 B9 3.95349 -0.00001 -0.00001 -0.00001 -0.00001 3.95348 B10 2.58401 0.00000 0.00000 0.00000 0.00000 2.58402 B11 2.02735 0.00000 0.00001 0.00000 0.00000 2.02736 B12 2.67039 0.00001 0.00000 0.00000 0.00000 2.67039 B13 2.03277 0.00000 -0.00001 0.00001 0.00000 2.03277 B14 2.03555 0.00000 0.00000 0.00000 0.00000 2.03555 B15 2.03383 0.00000 0.00001 -0.00002 -0.00001 2.03382 A1 1.97029 0.00000 0.00000 0.00000 0.00000 1.97029 A2 2.04914 0.00000 0.00000 -0.00001 -0.00001 2.04914 A3 2.10358 0.00000 0.00000 0.00000 0.00000 2.10358 A4 2.09635 0.00000 0.00000 0.00001 0.00001 2.09635 A5 2.09559 0.00000 0.00000 0.00001 0.00001 2.09560 A6 2.05531 0.00000 0.00000 0.00000 0.00000 2.05531 A7 2.19562 -0.00004 0.00000 -0.00002 -0.00002 2.19560 A8 1.75603 0.00002 0.00000 0.00000 0.00001 1.75603 A9 1.75601 0.00000 0.00000 0.00000 0.00000 1.75601 A10 1.62918 0.00000 0.00000 0.00000 0.00000 1.62917 A11 2.10357 0.00000 0.00000 0.00000 0.00000 2.10358 A12 2.07078 0.00000 0.00000 0.00000 0.00000 2.07077 A13 2.05495 0.00000 0.00000 0.00000 0.00000 2.05495 A14 2.04900 0.00000 0.00000 0.00000 0.00000 2.04900 D1 2.47967 0.00000 0.00000 -0.00001 -0.00001 2.47966 D2 0.67246 0.00000 0.00000 0.00001 0.00001 0.67247 D3 -0.56883 0.00000 0.00000 0.00001 0.00001 -0.56883 D4 3.04370 0.00000 0.00000 0.00000 0.00000 3.04370 D5 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 D6 1.16416 0.00000 0.00000 0.00000 0.00000 1.16416 D7 1.18013 0.00000 0.00000 0.00000 0.00000 1.18013 D8 -0.96392 0.00001 0.00000 0.00000 0.00001 -0.96391 D9 1.15661 0.00000 0.00000 0.00000 0.00000 1.15661 D10 1.18014 0.00000 0.00000 -0.00001 -0.00001 1.18013 D11 -1.60831 0.00000 0.00000 0.00000 0.00000 -1.60831 D12 -3.16332 0.00000 0.00000 0.00000 0.00000 -3.16332 D13 0.67235 0.00001 0.00000 0.00002 0.00001 0.67237 Item Value Threshold Pt 4 Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000079 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in energy=-1.138870D-09 Optimization completed. -- Optimized point # 4 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0772 -DE/DX = -0.0001 ! ! B2 1.0761 -DE/DX = 0.0 ! ! B3 1.4131 -DE/DX = 0.0078 ! ! B4 1.3674 -DE/DX = -0.0063 ! ! B5 1.0729 -DE/DX = -0.0002 ! ! B6 1.0751 -DE/DX = 0.0002 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.4942 -DE/DX = 0.0004 ! ! B9 2.0921 -DE/DX = -0.0004 ! ! B10 1.3674 -DE/DX = -0.0063 ! ! B11 1.0728 -DE/DX = -0.0002 ! ! B12 1.4131 -DE/DX = 0.0078 ! ! B13 1.0757 -DE/DX = 0.0001 ! ! B14 1.0772 -DE/DX = -0.0001 ! ! B15 1.0763 -DE/DX = -0.0001 ! ! A1 112.8895 -DE/DX = -0.0001 ! ! A2 117.4068 -DE/DX = -0.0002 ! ! A3 120.5264 -DE/DX = -0.0169 ! ! A4 120.1121 -DE/DX = 0.0002 ! ! A5 120.0691 -DE/DX = -0.0001 ! ! A6 117.7605 -DE/DX = 0.0004 ! ! A7 125.7986 -DE/DX = 0.0015 ! ! A8 100.6133 -DE/DX = -0.0724 ! ! A9 100.612 -DE/DX = -0.0716 ! ! A10 93.3448 -DE/DX = -0.0016 ! ! A11 120.526 -DE/DX = -0.0173 ! ! A12 118.6466 -DE/DX = -0.0003 ! ! A13 117.7402 -DE/DX = 0.0002 ! ! A14 117.3988 -DE/DX = 0.0 ! ! D1 142.0742 -DE/DX = -0.0001 ! ! D2 38.5297 -DE/DX = 0.0009 ! ! D3 -32.5913 -DE/DX = 0.0014 ! ! D4 174.3913 -DE/DX = 0.0002 ! ! D5 159.9396 -DE/DX = 0.0001 ! ! D6 66.7016 -DE/DX = -0.0003 ! ! D7 67.6166 -DE/DX = -0.0366 ! ! D8 -55.2281 -DE/DX = 0.0021 ! ! D9 66.2689 -DE/DX = -0.0003 ! ! D10 67.6166 -DE/DX = -0.0351 ! ! D11 -92.1494 -DE/DX = -0.0002 ! ! D12 -181.2448 -DE/DX = -0.0002 ! ! D13 38.5239 -DE/DX = 0.0011 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.14564 NET REACTION COORDINATE UP TO THIS POINT = 0.39708 # 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 H 1 1.077599( 1) 3 3 H 1 1.076431( 2) 2 112.700( 16) 4 4 C 1 1.417930( 3) 3 117.096( 17) 2 140.892( 30) 0 5 5 C 4 1.363126( 4) 1 120.536( 18) 3 39.038( 31) 0 6 6 H 5 1.072127( 5) 4 120.356( 19) 1 -31.921( 32) 0 7 7 H 5 1.075138( 6) 4 120.279( 20) 1 173.733( 33) 0 8 8 H 4 1.076109( 7) 1 117.679( 21) 5 160.015( 34) 0 9 9 H 5 2.503088( 8) 4 125.506( 22) 1 66.585( 35) 0 10 10 C 5 2.106635( 9) 4 100.351( 23) 1 67.455( 36) 0 11 11 C 10 1.363075( 10) 5 100.354( 24) 4 -55.283( 37) 0 12 12 H 10 1.072201( 11) 5 92.723( 25) 4 66.253( 38) 0 13 13 C 11 1.417924( 12) 10 120.534( 26) 5 67.457( 39) 0 14 14 H 11 1.076188( 13) 10 118.741( 27) 5 -92.350( 40) 0 15 15 H 13 1.077581( 14) 11 117.485( 28) 10 -181.954( 41) 0 16 16 H 13 1.076080( 15) 11 117.102( 29) 10 39.043( 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 1 0 0.000000 0.000000 1.077599 3 1 0 0.993047 0.000000 -0.415405 4 6 0 -0.973803 0.796244 -0.654393 5 6 0 -1.004874 0.873375 -2.014980 6 1 0 -0.098163 0.801630 -2.582593 7 1 0 -1.803615 1.395535 -2.510242 8 1 0 -1.858300 1.059545 -0.100905 9 1 0 -1.563369 -1.010613 -3.565503 10 6 0 -1.578142 -1.096643 -2.492790 11 6 0 -0.604895 -1.798641 -1.846288 12 1 0 -2.546404 -0.977219 -2.048019 13 6 0 -0.542456 -1.806301 -0.429760 14 1 0 0.285889 -2.066785 -2.387383 15 1 0 0.227242 -2.403409 0.030900 16 1 0 -1.476927 -1.851544 0.101903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077599 0.000000 3 H 1.076431 1.793098 0.000000 4 C 1.417930 2.140582 2.135326 0.000000 5 C 2.415099 3.366987 2.704277 1.363126 0.000000 6 H 2.705926 3.748233 2.555397 2.117718 1.072127 7 H 3.391439 4.251252 3.762603 2.119414 1.075138 8 H 2.141517 2.442291 3.058059 1.076109 2.103967 9 H 4.022222 5.002384 4.180875 3.476619 2.503088 10 C 3.147564 4.054729 3.482695 2.707019 2.106635 11 C 2.647600 3.485703 2.799278 2.879260 2.707048 12 H 3.410794 4.148327 4.018470 2.749626 2.408756 13 C 1.934341 2.414355 2.370802 2.647595 3.147605 14 H 3.170635 4.044679 2.942851 3.575893 3.232537 15 H 2.414326 2.631272 2.561644 3.485673 4.054757 16 H 2.370635 2.561544 3.129951 2.799268 3.482703 6 7 8 9 10 6 H 0.000000 7 H 1.807353 0.000000 8 H 3.053421 2.433266 0.000000 9 H 2.529262 2.638340 4.046723 0.000000 10 C 2.408702 2.502418 3.232452 1.076258 0.000000 11 C 2.749606 3.475705 3.575837 2.120226 1.363075 12 H 3.073103 2.528903 2.900543 1.808377 1.072201 13 C 3.410776 4.021278 3.170593 3.392383 2.415026 14 H 2.900588 4.045835 4.427128 2.433767 2.104019 15 H 4.148314 5.001376 4.044615 4.252091 3.366906 16 H 4.018314 4.180138 2.942960 3.763576 2.704173 11 12 13 14 15 11 C 0.000000 12 H 2.117755 0.000000 13 C 1.417924 2.705910 0.000000 14 H 1.076188 3.053556 2.141564 0.000000 15 H 2.140568 3.748204 1.077581 2.442303 0.000000 16 H 2.135108 2.555464 1.076080 3.057841 1.792704 16 16 H 0.000000 Interatomic angles: H2-C1-H3=112.7002 H2-C1-C4=117.4848 H3-C1-C4=117.0955 C1-C4-C5=120.5362 C4-C5-H6=120.3564 C4-C5-H7=120.2787 H6-C5-H7=114.64 C1-C4-H8=117.6788 C5-C4-H8=118.7379 C4-C5-H9=125.5059 H6-C5-H9= 79.0694 H7-C5-H9= 85.0916 C4-C5-C10=100.351 H6-C5-C10= 92.7215 H7-C5-C10= 98.4835 H9-C5-C10= 25.1674 C5-C10-C11=100.3544 C5-C10-H12= 92.7226 C11-C10-H12=120.3584 C10-C11-C13=120.5342 C10-C11-H14=118.7409 C13-C11-H14=117.6777 C11-C13-H15=117.4853 C11-C13-H16=117.1019 H15-C13-H16=112.6918 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 0.934603 1.212697 0.250885 2 1 0 1.302264 2.122936 -0.193535 3 1 0 0.840020 1.281568 1.320939 4 6 0 1.412611 -0.013144 -0.277648 5 6 0 1.019334 -1.200882 0.263392 6 1 0 0.801367 -1.273517 1.310613 7 1 0 1.302637 -2.128310 -0.200870 8 1 0 1.806645 -0.005951 -1.278995 9 1 0 -1.304879 -2.128040 0.201251 10 6 0 -1.020351 -1.199924 -0.263481 11 6 0 -1.412600 -0.011930 0.277615 12 1 0 -0.802458 -1.272727 -1.310781 13 6 0 -0.933528 1.213508 -0.250874 14 1 0 -1.806654 -0.004407 1.279037 15 1 0 -1.300378 2.124041 0.193571 16 1 0 -0.838972 1.282457 -1.320571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5883184 4.0305587 2.4694807 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 231.7382882732 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) = -231.623461146 A.U. after 13 cycles Convg = 0.4630D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002608310 -0.022005778 -0.003006091 2 1 0.000120192 0.000034064 -0.000270121 3 1 0.000197427 0.000476365 0.000283528 4 6 -0.003057056 0.001862329 -0.004554365 5 6 0.004712478 0.020045484 0.007981554 6 1 -0.000027540 -0.000935897 -0.000107874 7 1 0.000002995 0.000238885 0.000129803 8 1 0.000123991 0.000147499 -0.000242559 9 1 -0.000000887 -0.000322476 0.000752233 10 6 -0.002942901 -0.021375547 -0.005130782 11 6 -0.001718413 0.001869720 -0.005177254 12 1 0.000246799 0.000799486 0.000406126 13 6 0.005845342 0.019665899 0.008945269 14 1 -0.000347140 -0.000000098 -0.000069157 15 1 -0.000256637 0.000083100 -0.000054282 16 1 -0.000290341 -0.000583037 0.000113973 ------------------------------------------------------------------- Cartesian Forces: Max 0.022005778 RMS 0.006536972 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000270( 1) 3 H 1 0.000073( 2) 2 -0.000245( 16) 4 C 1 0.009116( 3) 3 -0.000251( 17) 2 -0.000064( 30) 0 5 C 4 -0.006792( 4) 1 -0.019554( 18) 3 0.000870( 31) 0 6 H 5 0.000096( 5) 4 0.000015( 19) 1 0.001639( 32) 0 7 H 5 0.000054( 6) 4 -0.000337( 20) 1 0.000366( 33) 0 8 H 4 -0.000191( 7) 1 0.000455( 21) 5 0.000176( 34) 0 9 H 5 -0.000223( 8) 4 -0.003716( 22) 1 -0.000209( 35) 0 10 C 5 -0.000357( 9) 4 -0.079487( 23) 1 -0.043536( 36) 0 11 C 10 -0.006743( 10) 5 -0.083844( 24) 4 0.002036( 37) 0 12 H 10 0.000035( 11) 5 -0.001843( 25) 4 -0.000387( 38) 0 13 C 11 0.009126( 12) 10 -0.019946( 26) 5 -0.041452( 39) 0 14 H 11 -0.000253( 13) 10 -0.000369( 27) 5 -0.000301( 40) 0 15 H 13 -0.000253( 14) 11 0.000116( 28) 10 -0.000168( 41) 0 16 H 13 0.000333( 15) 11 -0.000108( 29) 10 0.001030( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.083844191 RMS 0.020717653 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39266 B2 0.00305 0.39500 B3 0.00396 0.00353 0.47986 B4 0.00182 0.00203 0.09426 0.50932 B5 0.00011 0.00047 0.00210 0.00428 0.39484 B6 0.00012 0.00000 0.00067 0.00374 0.00308 B7 0.00095 -0.00025 0.00655 0.00648 -0.00010 B8 -0.00068 0.00052 0.00481 -0.00347 0.00197 B9 0.00172 0.00045 -0.00908 0.03381 -0.00092 B10 -0.00047 0.00227 0.02719 -0.08674 -0.00040 B11 0.00008 -0.00005 0.00145 -0.00079 -0.00055 B12 -0.00166 -0.00052 -0.07225 0.02706 0.00128 B13 -0.00024 0.00043 0.00012 0.00021 0.00060 B14 0.00053 0.00071 -0.00176 -0.00030 0.00009 B15 0.00101 -0.00058 -0.00073 0.00189 -0.00064 A1 0.00255 0.02125 -0.02948 -0.02160 -0.00088 A2 -0.01794 0.02004 0.01302 -0.01400 0.00160 A3 0.01143 -0.00400 0.13936 0.08052 -0.00879 A4 -0.00068 0.00217 -0.00640 0.04496 0.00215 A5 0.00167 0.00006 0.00710 0.04157 -0.01812 A6 -0.00158 0.00484 0.03992 -0.03758 -0.00434 A7 0.00288 -0.00132 -0.01518 0.00616 -0.00904 A8 0.00416 0.01008 0.20946 -0.03986 0.00677 A9 0.00459 0.00907 0.14476 -0.19887 -0.00614 A10 0.00007 0.00019 0.01611 -0.02019 -0.00042 A11 0.00215 0.00164 -0.00926 -0.08574 -0.00064 A12 0.00023 -0.00004 0.00121 -0.00054 0.00040 A13 -0.00059 0.00003 0.01174 0.00047 0.00020 A14 -0.00034 0.00062 0.00298 -0.00308 -0.00001 D1 0.00827 -0.00043 0.02343 -0.03576 -0.00166 D2 -0.00268 -0.00244 -0.01161 -0.02819 -0.00273 D3 0.00033 0.00109 -0.01569 0.02619 0.01178 D4 -0.00049 0.00169 0.01154 -0.01659 -0.00917 D5 -0.00036 0.00042 -0.00232 0.00985 0.00182 D6 0.00042 -0.00005 0.00363 -0.00564 -0.00117 D7 0.00152 0.00047 0.14898 -0.03683 -0.00469 D8 -0.00371 0.00020 0.04182 -0.03742 -0.00361 D9 0.00000 -0.00008 -0.00007 -0.00177 0.00065 D10 0.00021 0.00601 0.09125 -0.13459 -0.00216 D11 0.00009 -0.00095 0.00094 0.00043 -0.00094 D12 -0.00033 -0.00002 0.03670 0.00334 -0.00025 D13 -0.00008 0.00007 -0.01319 0.00268 0.00030 B6 B7 B8 B9 B10 B6 0.39270 B7 0.00100 0.38851 B8 -0.00016 -0.00142 0.15271 B9 0.00153 0.00131 -0.05993 0.18646 B10 -0.00067 -0.00016 -0.01059 0.04384 0.51040 B11 0.00074 0.00049 0.00127 0.00110 0.00448 B12 -0.00007 0.00024 0.00532 -0.00898 0.09401 B13 -0.00018 -0.00034 -0.00099 0.00138 0.00628 B14 -0.00003 -0.00018 -0.00086 0.00206 0.00180 B15 0.00026 0.00096 0.00354 -0.00214 0.00191 A1 -0.00138 0.00150 -0.00135 -0.00264 -0.00058 A2 -0.00197 0.00689 -0.00093 -0.00532 -0.00290 A3 0.00773 -0.02296 -0.00036 0.04491 -0.08498 A4 -0.01831 0.00509 -0.00150 -0.00502 0.00308 A5 0.00245 -0.00203 -0.00116 -0.00465 -0.00029 A6 0.00131 0.00119 0.00039 -0.00076 0.00019 A7 0.00636 0.00750 0.77520 -0.14146 0.04664 A8 -0.00803 -0.00748 -0.78033 0.46269 -0.22902 A9 0.00155 0.00001 -0.00111 0.34085 -0.08162 A10 0.00009 0.00116 0.00118 0.03393 -0.04240 A11 0.00020 0.00024 -0.00452 0.05258 0.11758 A12 -0.00025 -0.00001 -0.00117 0.00023 0.03903 A13 -0.00021 -0.00013 -0.00089 -0.00438 -0.00438 A14 -0.00007 -0.00039 -0.00100 -0.00609 -0.00545 D1 0.00117 -0.00057 -0.00074 -0.01497 0.00344 D2 0.00010 -0.00054 -0.00003 0.01847 0.00589 D3 0.01071 0.00094 0.00429 -0.03781 0.01726 D4 -0.00807 -0.00053 -0.00327 0.01795 -0.00830 D5 -0.00080 0.00624 -0.00005 -0.00167 -0.00065 D6 -0.00016 0.00141 -0.03289 0.01415 0.05740 D7 -0.00147 -0.00082 0.02572 0.14347 -0.20067 D8 0.00064 0.00081 -0.00258 -0.00126 -0.03878 D9 -0.00027 0.00004 -0.00123 -0.00478 0.03461 D10 -0.00029 0.00102 0.00427 0.12352 -0.03443 D11 0.00001 0.00005 0.00799 -0.00760 0.00185 D12 -0.00020 -0.00036 -0.00101 -0.01381 -0.03800 D13 -0.00004 0.00071 0.00009 0.03310 0.00981 B11 B12 B13 B14 B15 B11 0.39493 B12 0.00216 0.47917 B13 -0.00015 0.00658 0.38843 B14 0.00004 0.00397 0.00097 0.39269 B15 0.00011 0.00321 0.00042 0.00325 0.39379 A1 -0.00005 0.01430 -0.00059 0.00008 0.00047 A2 -0.00024 0.00518 -0.00047 0.00001 0.00074 A3 -0.00105 -0.01094 0.00053 0.00203 0.00151 A4 0.00071 -0.00378 -0.00043 -0.00008 0.00034 A5 0.00001 -0.00096 0.00003 -0.00014 0.00035 A6 -0.00001 -0.00137 -0.00005 -0.00026 0.00047 A7 0.00628 -0.00981 0.01402 0.00429 -0.00805 A8 -0.01301 0.14168 -0.01444 0.00029 0.01659 A9 -0.00817 0.20771 -0.00105 0.00641 0.00845 A10 -0.01383 0.01863 -0.00216 0.00002 -0.00197 A11 -0.00422 0.10196 -0.02308 0.01278 -0.00847 A12 0.00482 -0.03831 0.00123 0.00133 -0.00435 A13 0.00015 0.04068 -0.00223 0.00237 -0.01755 A14 0.00216 0.04496 0.00511 -0.01832 0.00244 D1 -0.00044 0.03771 -0.00002 -0.00042 -0.00023 D2 -0.00008 0.02331 0.00046 -0.00035 0.00010 D3 -0.00005 -0.01435 -0.00064 0.00009 -0.00058 D4 0.00015 0.01013 -0.00001 0.00004 0.00079 D5 0.00093 -0.00061 0.00003 0.00002 0.00085 D6 -0.03904 0.01894 -0.00248 0.00296 0.00013 D7 0.03578 0.07744 0.00417 -0.00274 0.00498 D8 -0.02142 0.05188 -0.00622 -0.00157 -0.00011 D9 -0.00209 -0.00154 0.00469 -0.00065 0.00177 D10 -0.00290 0.15876 0.00716 0.00095 0.00532 D11 -0.00046 -0.00982 -0.00616 0.00083 -0.00191 D12 -0.00169 0.00494 0.00021 0.00790 0.00944 D13 -0.00094 -0.01619 -0.00093 -0.01065 -0.01161 A1 A2 A3 A4 A5 A1 0.25928 A2 0.11713 0.28547 A3 -0.05868 -0.02187 0.65045 A4 -0.00147 0.00035 -0.02003 0.26431 A5 -0.00553 -0.00501 0.03485 0.09137 0.26282 A6 0.00445 0.02298 0.13968 -0.02217 0.00601 A7 0.00506 0.00255 0.00530 0.00598 0.00570 A8 -0.06370 -0.04584 0.22311 0.02369 0.01067 A9 -0.03080 -0.05037 -0.04842 0.02075 -0.00219 A10 -0.00157 -0.00233 -0.01037 -0.00297 0.00283 A11 -0.00271 0.00855 -0.00861 0.00057 -0.00270 A12 0.00007 0.00072 0.00250 -0.00084 0.00063 A13 -0.00220 -0.00278 -0.00850 -0.00001 0.00017 A14 0.00033 0.00067 0.00540 0.00003 -0.00006 D1 -0.02529 -0.05848 -0.09692 -0.00146 0.00153 D2 0.03611 -0.03147 -0.11303 -0.00239 -0.00100 D3 0.00181 0.00215 0.00309 -0.01416 -0.05159 D4 -0.00368 -0.00085 -0.01060 0.05066 0.01909 D5 0.00486 -0.01074 -0.03143 -0.00451 0.00417 D6 0.00023 -0.00041 -0.00767 -0.00090 0.00379 D7 -0.01659 -0.05885 -0.01964 -0.00972 0.02116 D8 0.01510 -0.04289 -0.24246 0.00269 0.00092 D9 -0.00011 -0.00021 -0.00116 -0.00031 0.00015 D10 -0.00918 -0.04289 -0.19223 0.00422 -0.00046 D11 0.00011 0.00107 0.00274 0.00088 0.00017 D12 -0.00259 -0.00030 -0.01402 0.00050 0.00026 D13 0.00212 -0.00265 -0.02201 -0.00083 0.00015 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00039 6.36494 A8 0.00451 -6.34359 7.32214 A9 0.00074 -0.04771 0.48434 0.91297 A10 -0.00114 -0.03039 -0.01269 -0.00365 0.19516 A11 -0.00322 0.05150 -0.09478 0.20416 -0.00861 A12 0.00037 -0.00519 0.00312 -0.00998 -0.00652 A13 0.00065 0.01249 -0.03856 -0.05824 -0.00038 A14 -0.00081 -0.00026 -0.04479 -0.03752 -0.00181 D1 -0.00048 0.00367 -0.18169 -0.08566 -0.00291 D2 0.00097 -0.00036 -0.04390 0.07961 0.00100 D3 -0.00875 -0.01032 0.10027 0.03487 -0.00732 D4 -0.00462 0.00457 -0.08397 -0.02000 -0.00683 D5 -0.02716 0.00044 -0.00353 -0.00259 0.00014 D6 -0.00053 -0.13323 0.13233 -0.09538 0.06621 D7 0.00319 0.15392 0.12070 0.27033 -0.07273 D8 0.00454 0.13328 -0.17971 -0.04659 0.04849 D9 0.00010 -0.10513 0.11960 -0.03130 -0.00462 D10 0.00285 -0.01645 0.22101 0.27049 -0.03428 D11 -0.00030 -0.02315 0.02546 -0.00202 -0.02618 D12 0.00068 0.00005 -0.08003 -0.17245 -0.00171 D13 0.00086 0.00059 0.15791 0.13065 0.00722 A11 A12 A13 A14 D1 A11 0.65150 A12 0.14117 0.29825 A13 -0.00293 0.00594 0.26206 A14 -0.01580 -0.02225 0.09054 0.26342 D1 -0.01735 -0.00095 -0.00002 0.00010 0.15269 D2 -0.03753 -0.00165 0.00194 -0.00175 0.10846 D3 0.00846 -0.00076 0.00117 0.00223 0.00178 D4 -0.00467 -0.00078 -0.00165 -0.00191 -0.00218 D5 -0.00189 0.00031 -0.00006 -0.00076 0.01692 D6 0.04334 -0.00788 0.01068 0.00242 -0.00037 D7 -0.24017 0.00515 -0.01550 -0.04221 -0.03592 D8 -0.21819 -0.02831 0.02809 -0.04115 0.05927 D9 -0.00216 0.01787 0.00024 0.00109 0.00012 D10 -0.06406 -0.03260 -0.00276 -0.05640 -0.02047 D11 0.03164 0.02716 -0.00405 0.00461 -0.00018 D12 -0.10399 0.00455 -0.02020 -0.05180 -0.00422 D13 -0.00310 0.00879 0.05244 0.01501 0.00652 D2 D3 D4 D5 D6 D2 0.22485 D3 -0.00439 0.15183 D4 -0.00124 -0.03180 0.13658 D5 0.03700 -0.01959 -0.01550 0.09907 D6 0.00127 0.00043 -0.00221 0.00012 0.88638 D7 0.16805 -0.07190 -0.07624 -0.00514 -0.89362 D8 0.18344 -0.00888 0.00550 -0.00263 0.25404 D9 0.00000 0.00045 -0.00288 -0.00098 0.22449 D10 0.09631 0.01839 -0.01308 -0.00283 0.00545 D11 0.00005 -0.00047 -0.00007 -0.00177 0.00250 D12 0.00158 0.00257 -0.00192 -0.00010 -0.00463 D13 0.01270 -0.00316 0.00218 -0.00041 0.00183 D7 D8 D9 D10 D11 D7 1.57855 D8 0.16823 0.93964 D9 -0.22248 -0.13993 0.26476 D10 0.26841 0.41832 0.00519 0.61946 D11 0.00162 -0.00031 0.00324 -0.05810 0.09907 D12 -0.01673 0.05470 -0.00225 -0.02244 -0.01555 D13 0.11612 0.12752 0.00121 0.22094 -0.01951 D12 D13 D12 0.13749 D13 -0.03296 0.15320 ANGLE THETA= 146.54664 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 48 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03637 -0.00012 0.00000 -0.00018 -0.00018 2.03619 B2 2.03416 0.00010 0.00000 0.00015 0.00015 2.03431 B3 2.67950 0.00005 0.00000 -0.00002 -0.00002 2.67948 B4 2.57594 0.00013 0.00000 0.00025 0.00025 2.57618 B5 2.02603 0.00040 0.00000 0.00059 0.00059 2.02662 B6 2.03172 -0.00014 0.00000 -0.00024 -0.00024 2.03148 B7 2.03355 -0.00032 0.00000 -0.00049 -0.00049 2.03306 B8 4.73015 -0.00065 0.00000 -0.00083 -0.00083 4.72932 B9 3.98096 0.00010 0.00000 0.00009 0.00009 3.98105 B10 2.57584 0.00034 0.00000 0.00033 0.00033 2.57617 B11 2.02617 0.00033 0.00000 0.00047 0.00047 2.02664 B12 2.67949 0.00007 0.00000 -0.00001 -0.00001 2.67948 B13 2.03370 -0.00041 0.00000 -0.00062 -0.00062 2.03308 B14 2.03633 -0.00009 0.00000 -0.00015 -0.00015 2.03618 B15 2.03350 0.00048 0.00000 0.00072 0.00072 2.03421 A1 1.96699 -0.00011 0.00000 -0.00014 -0.00014 1.96685 A2 2.04370 -0.00005 0.00000 0.00002 0.00002 2.04372 A3 2.10375 -0.00006 0.00000 0.00002 0.00002 2.10377 A4 2.10062 -0.00013 0.00000 -0.00024 -0.00024 2.10038 A5 2.09926 -0.00011 0.00000 -0.00016 -0.00016 2.09910 A6 2.05388 0.00002 0.00000 0.00006 0.00006 2.05394 A7 2.19049 -0.00113 0.00000 -0.00043 -0.00043 2.19006 A8 1.75145 0.00033 0.00000 -0.00001 -0.00001 1.75144 A9 1.75151 -0.00023 0.00000 -0.00008 -0.00008 1.75144 A10 1.61831 -0.00005 0.00000 -0.00004 -0.00004 1.61827 A11 2.10372 0.00009 0.00000 0.00005 0.00005 2.10377 A12 2.07242 -0.00005 0.00000 -0.00009 -0.00009 2.07233 A13 2.05050 -0.00010 0.00000 -0.00012 -0.00012 2.05038 A14 2.04381 -0.00006 0.00000 -0.00008 -0.00008 2.04373 D1 2.45903 0.00008 0.00000 0.00027 0.00027 2.45930 D2 0.68134 -0.00008 0.00000 -0.00023 -0.00023 0.68111 D3 -0.55713 0.00008 0.00000 0.00018 0.00018 -0.55694 D4 3.03221 0.00001 0.00000 0.00009 0.00009 3.03230 D5 2.79279 0.00000 0.00000 0.00010 0.00010 2.79289 D6 1.16212 -0.00002 0.00000 0.00001 0.00001 1.16213 D7 1.17731 -0.00015 0.00000 0.00002 0.00002 1.17733 D8 -0.96488 0.00007 0.00000 0.00006 0.00006 -0.96481 D9 1.15634 -0.00008 0.00000 -0.00012 -0.00012 1.15622 D10 1.17735 -0.00017 0.00000 -0.00001 -0.00001 1.17733 D11 -1.61182 -0.00009 0.00000 -0.00014 -0.00014 -1.61196 D12 -3.17570 0.00005 0.00000 0.00007 0.00007 -3.17563 D13 0.68144 -0.00014 0.00000 -0.00029 -0.00029 0.68114 Item Value Threshold Pt 5 Converged? Maximum Force 0.001135 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.000827 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in energy=-1.329237D-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 H 1 1.077503( 1) 3 3 H 1 1.076509( 2) 2 112.692( 16) 4 4 C 1 1.417918( 3) 3 117.097( 17) 2 140.907( 30) 0 5 5 C 4 1.363258( 4) 1 120.537( 18) 3 39.025( 31) 0 6 6 H 5 1.072441( 5) 4 120.343( 19) 1 -31.911( 32) 0 7 7 H 5 1.075011( 6) 4 120.270( 20) 1 173.738( 33) 0 8 8 H 4 1.075849( 7) 1 117.682( 21) 5 160.021( 34) 0 9 9 H 5 2.502650( 8) 4 125.481( 22) 1 66.585( 35) 0 10 10 C 5 2.106682( 9) 4 100.350( 23) 1 67.456( 36) 0 11 11 C 10 1.363253( 10) 5 100.350( 24) 4 -55.280( 37) 0 12 12 H 10 1.072452( 11) 5 92.720( 25) 4 66.246( 38) 0 13 13 C 11 1.417920( 12) 10 120.537( 26) 5 67.456( 39) 0 14 14 H 11 1.075860( 13) 10 118.736( 27) 5 -92.358( 40) 0 15 15 H 13 1.077499( 14) 11 117.478( 28) 10 -181.950( 41) 0 16 16 H 13 1.076459( 15) 11 117.097( 29) 10 39.027( 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 1 0 0.000000 0.000000 1.077503 3 1 0 0.993176 0.000000 -0.415299 4 6 0 -0.973804 0.795968 -0.654701 5 6 0 -1.004574 0.872998 -2.015433 6 1 0 -0.097332 0.801194 -2.582785 7 1 0 -1.803244 1.394991 -2.510708 8 1 0 -1.858261 1.059171 -0.101609 9 1 0 -1.562351 -1.011552 -3.564825 10 6 0 -1.577362 -1.097218 -2.493213 11 6 0 -0.604008 -1.798977 -1.846238 12 1 0 -2.545920 -0.977913 -2.048450 13 6 0 -0.541913 -1.806445 -0.429698 14 1 0 0.286635 -2.066977 -2.386983 15 1 0 0.227837 -2.403255 0.031070 16 1 0 -1.476889 -1.851576 0.101854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077503 0.000000 3 H 1.076509 1.793001 0.000000 4 C 1.417918 2.140651 2.135389 0.000000 5 C 2.415215 3.367128 2.704360 1.363258 0.000000 6 H 2.705949 3.748211 2.555213 2.117955 1.072441 7 H 3.391363 4.251229 3.762540 2.119331 1.075011 8 H 2.141332 2.442392 3.057930 1.075849 2.103846 9 H 4.021462 5.001538 4.180128 3.475966 2.502650 10 C 3.147708 4.054869 3.482711 2.707131 2.106682 11 C 2.647591 3.485599 2.799090 2.879278 2.707125 12 H 3.410890 4.148446 4.018545 2.749680 2.408881 13 C 1.934309 2.414242 2.370643 2.647585 3.147701 14 H 3.170527 4.044405 2.942640 3.575746 3.232448 15 H 2.414231 2.631077 2.561372 3.485577 4.054731 16 H 2.370635 2.561528 3.130016 2.799100 3.482713 6 7 8 9 10 6 H 0.000000 7 H 1.807740 0.000000 8 H 3.053466 2.433015 0.000000 9 H 2.529176 2.638303 4.045902 0.000000 10 C 2.408834 2.502486 3.232443 1.075136 0.000000 11 C 2.749566 3.475790 3.575736 2.119434 1.363253 12 H 3.073486 2.529016 2.900479 1.807742 1.072452 13 C 3.410750 4.021287 3.170515 3.391485 2.415212 14 H 2.900375 4.045754 4.426772 2.433102 2.103854 15 H 4.148068 5.001260 4.044478 4.251126 3.366968 16 H 4.018414 4.179974 2.942667 3.762642 2.704352 11 12 13 14 15 11 C 0.000000 12 H 2.118032 0.000000 13 C 1.417920 2.706080 0.000000 14 H 1.075860 3.053529 2.141340 0.000000 15 H 2.140421 3.748298 1.077499 2.442032 0.000000 16 H 2.135357 2.555371 1.076459 3.057895 1.793168 16 16 H 0.000000 Interatomic angles: H2-C1-H3=112.6924 H2-C1-C4=117.4991 H3-C1-C4=117.0965 C1-C4-C5=120.5373 C4-C5-H6=120.3426 C4-C5-H7=120.2695 H6-C5-H7=114.6628 C1-C4-H8=117.6821 C5-C4-H8=118.7355 C4-C5-H9=125.4811 H6-C5-H9= 79.0825 H7-C5-H9= 85.1144 C4-C5-C10=100.3502 H6-C5-C10= 92.7176 H7-C5-C10= 98.4896 H9-C5-C10= 25.1434 C5-C10-C11=100.3501 C5-C10-H12= 92.7202 C11-C10-H12=120.3496 C10-C11-C13=120.5373 C10-C11-H14=118.7359 C13-C11-H14=117.6818 C11-C13-H15=117.4783 C11-C13-H16=117.0971 H15-C13-H16=112.7126 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 -0.934353 1.212913 -0.250796 2 1 0 -1.301685 2.123279 0.193405 3 1 0 -0.839583 1.281758 -1.320913 4 6 0 -1.412608 -0.012835 0.277699 5 6 0 -1.019594 -1.200764 -0.263444 6 1 0 -0.801520 -1.273153 -1.310981 7 1 0 -1.303215 -2.127944 0.200825 8 1 0 -1.806602 -0.005640 1.278782 9 1 0 1.304328 -2.127442 -0.200879 10 6 0 1.020144 -1.200300 0.263411 11 6 0 1.412600 -0.012169 -0.277683 12 1 0 0.802152 -1.272978 1.310956 13 6 0 0.933772 1.213335 0.250864 14 1 0 1.806597 -0.004744 -1.278775 15 1 0 1.300766 2.123676 -0.193657 16 1 0 0.839001 1.282108 1.320935 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5881206 4.0305490 2.4694448 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 231.7377725903 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) = -231.623463525 A.U. after 13 cycles Convg = 0.5011D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002517164 -0.021997277 -0.003120273 2 1 0.000095680 0.000045000 -0.000202185 3 1 0.000145359 0.000492918 0.000300024 4 6 -0.002891447 0.001831864 -0.004740280 5 6 0.004978087 0.019924032 0.008056975 6 1 -0.000245644 -0.000891610 -0.000006873 7 1 -0.000043524 0.000280669 0.000058462 8 1 -0.000031803 0.000192208 -0.000142665 9 1 0.000004564 -0.000242703 -0.000072541 10 6 -0.002987195 -0.021481889 -0.004143574 11 6 -0.002049855 0.002000957 -0.005112144 12 1 0.000413478 0.000769912 0.000330448 13 6 0.005545661 0.019696077 0.008992601 14 1 -0.000143110 -0.000060551 -0.000186075 15 1 -0.000241527 0.000047790 -0.000000445 16 1 -0.000031559 -0.000607394 -0.000011455 ------------------------------------------------------------------- Cartesian Forces: Max 0.021997277 RMS 0.006527335 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000202( 1) 3 H 1 0.000018( 2) 2 -0.000195( 16) 4 C 1 0.009088( 3) 3 -0.000236( 17) 2 -0.000085( 30) 0 5 C 4 -0.006910( 4) 1 -0.019580( 18) 3 0.000901( 31) 0 6 H 5 -0.000144( 5) 4 0.000082( 19) 1 0.001596( 32) 0 7 H 5 0.000142( 6) 4 -0.000266( 20) 1 0.000380( 33) 0 8 H 4 0.000000( 7) 1 0.000449( 21) 5 0.000175( 34) 0 9 H 5 0.000227( 8) 4 -0.000424( 22) 1 -0.000266( 35) 0 10 C 5 -0.000449( 9) 4 -0.082642( 23) 1 -0.043335( 36) 0 11 C 10 -0.006903( 10) 5 -0.083703( 24) 4 0.002145( 37) 0 12 H 10 -0.000151( 11) 5 -0.001827( 25) 4 -0.000394( 38) 0 13 C 11 0.009102( 12) 10 -0.019953( 26) 5 -0.041334( 39) 0 14 H 11 -0.000010( 13) 10 -0.000358( 27) 5 -0.000296( 40) 0 15 H 13 -0.000199( 14) 11 0.000185( 28) 10 -0.000203( 41) 0 16 H 13 0.000047( 15) 11 -0.000071( 29) 10 0.001096( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.083703364 RMS 0.020975544 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) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39261 B2 0.00310 0.39494 B3 0.00409 0.00341 0.47975 B4 0.00124 0.00247 0.09436 0.51127 B5 0.00017 0.00037 0.00169 0.00654 0.39506 B6 0.00006 0.00007 0.00083 0.00297 0.00312 B7 0.00085 -0.00012 0.00690 0.00477 -0.00008 B8 -0.00101 0.00090 0.00568 -0.00739 0.00232 B9 0.00195 0.00024 -0.00934 0.03439 -0.00157 B10 -0.00099 0.00265 0.02719 -0.08447 0.00169 B11 0.00013 -0.00014 0.00113 0.00094 -0.00040 B12 -0.00152 -0.00064 -0.07236 0.02710 0.00083 B13 -0.00037 0.00060 0.00056 -0.00197 0.00062 B14 0.00048 0.00076 -0.00165 -0.00076 0.00016 B15 0.00116 -0.00077 -0.00125 0.00447 -0.00063 A1 0.00257 0.02125 -0.02941 -0.02211 -0.00103 A2 -0.01800 0.02009 0.01307 -0.01408 0.00177 A3 0.01099 -0.00365 0.13953 0.08136 -0.00724 A4 -0.00065 0.00216 -0.00631 0.04426 0.00191 A5 0.00165 0.00009 0.00722 0.04089 -0.01820 A6 -0.00157 0.00483 0.03991 -0.03754 -0.00437 A7 0.00128 0.00075 -0.00921 -0.02367 -0.00937 A8 0.00491 0.00873 0.20412 -0.01021 0.00981 A9 0.00379 0.00976 0.14537 -0.19914 -0.00359 A10 0.00002 0.00023 0.01616 -0.02028 -0.00028 A11 0.00179 0.00193 -0.00910 -0.08518 0.00062 A12 0.00021 -0.00002 0.00123 -0.00062 0.00045 A13 -0.00061 0.00006 0.01185 -0.00018 0.00013 A14 -0.00042 0.00069 0.00307 -0.00334 0.00018 D1 0.00811 -0.00031 0.02347 -0.03534 -0.00107 D2 -0.00260 -0.00250 -0.01160 -0.02860 -0.00307 D3 0.00040 0.00103 -0.01578 0.02652 0.01163 D4 -0.00056 0.00175 0.01160 -0.01663 -0.00896 D5 -0.00037 0.00043 -0.00231 0.00988 0.00188 D6 0.00053 -0.00015 0.00348 -0.00523 -0.00146 D7 0.00136 0.00065 0.14938 -0.03855 -0.00446 D8 -0.00312 -0.00024 0.04170 -0.03927 -0.00584 D9 0.00004 -0.00012 -0.00011 -0.00176 0.00052 D10 0.00021 0.00605 0.09144 -0.13573 -0.00235 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00045 0.00006 0.03670 0.00384 0.00021 D13 0.00010 -0.00006 -0.01317 0.00179 -0.00044 B6 B7 B8 B9 B10 B6 0.39265 B7 0.00090 0.38835 B8 -0.00051 -0.00206 0.15061 B9 0.00182 0.00191 -0.05840 0.18590 B10 -0.00137 -0.00170 -0.01404 0.04421 0.51291 B11 0.00077 0.00052 0.00159 0.00059 0.00607 B12 0.00011 0.00062 0.00625 -0.00924 0.09394 B13 -0.00031 -0.00055 -0.00181 0.00214 0.00432 B14 -0.00008 -0.00028 -0.00117 0.00226 0.00141 B15 0.00040 0.00117 0.00443 -0.00302 0.00424 A1 -0.00135 0.00159 -0.00122 -0.00255 -0.00107 A2 -0.00204 0.00675 -0.00130 -0.00520 -0.00292 A3 0.00717 -0.02418 -0.00324 0.04548 -0.08387 A4 -0.01825 0.00523 -0.00126 -0.00491 0.00240 A5 0.00245 -0.00202 -0.00122 -0.00447 -0.00092 A6 0.00133 0.00123 0.00047 -0.00079 0.00022 A7 0.00485 0.00515 0.76529 -0.13141 0.01967 A8 -0.00759 -0.00740 -0.77602 0.45420 -0.20160 A9 0.00054 -0.00214 -0.00641 0.34235 -0.08130 A10 0.00003 0.00103 0.00086 0.03404 -0.04246 A11 -0.00026 -0.00076 -0.00689 0.05308 0.11836 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00022 -0.00013 -0.00098 -0.00420 -0.00498 A14 -0.00016 -0.00058 -0.00149 -0.00589 -0.00564 D1 0.00096 -0.00103 -0.00181 -0.01478 0.00395 D2 0.00021 -0.00030 0.00051 0.01842 0.00544 D3 0.01078 0.00109 0.00470 -0.03800 0.01752 D4 -0.00816 -0.00071 -0.00371 0.01808 -0.00830 D5 -0.00082 0.00619 -0.00016 -0.00165 -0.00061 D6 -0.00003 0.00169 -0.03216 0.01385 0.05770 D7 -0.00166 -0.00116 0.02465 0.14419 -0.20217 D8 0.00141 0.00250 0.00131 -0.00185 -0.04095 D9 -0.00021 0.00015 -0.00095 -0.00486 0.03460 D10 -0.00028 0.00108 0.00426 0.12381 -0.03550 D11 0.00003 0.00009 0.00810 -0.00761 0.00177 D12 -0.00035 -0.00070 -0.00177 -0.01372 -0.03745 D13 0.00020 0.00125 0.00129 0.03300 0.00884 B11 B12 B13 B14 B15 B11 0.39503 B12 0.00181 0.47907 B13 -0.00010 0.00707 0.38815 B14 0.00010 0.00408 0.00084 0.39265 B15 0.00009 0.00264 0.00071 0.00339 0.39351 A1 -0.00016 0.01438 -0.00048 0.00009 0.00034 A2 -0.00011 0.00523 -0.00066 -0.00004 0.00096 A3 0.00015 -0.01080 -0.00103 0.00169 0.00335 A4 0.00053 -0.00367 -0.00026 -0.00005 0.00013 A5 -0.00005 -0.00083 0.00004 -0.00016 0.00032 A6 -0.00004 -0.00138 -0.00001 -0.00025 0.00043 A7 0.00634 -0.00332 0.01097 0.00272 -0.00500 A8 -0.01097 0.13579 -0.01429 0.00117 0.01694 A9 -0.00619 0.20829 -0.00379 0.00577 0.01165 A10 -0.01372 0.01868 -0.00233 -0.00002 -0.00178 A11 -0.00325 0.10210 -0.02435 0.01250 -0.00698 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00011 0.04081 -0.00224 0.00235 -0.01756 A14 0.00231 0.04506 0.00487 -0.01839 0.00272 D1 0.00001 0.03774 -0.00060 -0.00054 0.00046 D2 -0.00033 0.02333 0.00077 -0.00029 -0.00028 D3 -0.00017 -0.01445 -0.00045 0.00014 -0.00079 D4 0.00031 0.01018 -0.00023 -0.00002 0.00105 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03927 0.01879 -0.00212 0.00305 -0.00028 D7 0.03597 0.07786 0.00374 -0.00289 0.00546 D8 -0.02313 0.05182 -0.00407 -0.00112 -0.00266 D9 -0.00219 -0.00157 0.00483 -0.00062 0.00160 D10 -0.00303 0.15897 0.00724 0.00094 0.00521 D11 -0.00051 -0.00982 -0.00610 0.00084 -0.00199 D12 -0.00134 0.00493 -0.00022 0.00781 0.00995 D13 -0.00150 -0.01615 -0.00024 -0.01052 -0.01243 A1 A2 A3 A4 A5 A1 0.25933 A2 0.11711 0.28545 A3 -0.05900 -0.02197 0.65067 A4 -0.00139 0.00032 -0.02047 0.26442 A5 -0.00548 -0.00506 0.03439 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00664 0.00003 -0.01585 0.00851 0.00609 A8 -0.06577 -0.04362 0.24348 0.02053 0.00949 A9 -0.03125 -0.05066 -0.04924 0.02017 -0.00293 A10 -0.00159 -0.00236 -0.01047 -0.00300 0.00279 A11 -0.00296 0.00846 -0.00852 0.00023 -0.00307 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00216 -0.00283 -0.00894 0.00006 0.00020 A14 0.00031 0.00063 0.00517 0.00000 -0.00012 D1 -0.02542 -0.05851 -0.09677 -0.00163 0.00135 D2 0.03619 -0.03147 -0.11324 -0.00227 -0.00090 D3 0.00182 0.00220 0.00336 -0.01415 -0.05155 D4 -0.00372 -0.00087 -0.01069 0.05061 0.01903 D5 0.00485 -0.01074 -0.03142 -0.00453 0.00415 D6 0.00026 -0.00034 -0.00731 -0.00087 0.00387 D7 -0.01654 -0.05902 -0.02092 -0.00963 0.02111 D8 0.01560 -0.04281 -0.24324 0.00337 0.00159 D9 -0.00009 -0.00019 -0.00112 -0.00028 0.00019 D10 -0.00909 -0.04297 -0.19299 0.00436 -0.00040 D11 0.00012 0.00107 0.00270 0.00090 0.00019 D12 -0.00270 -0.00031 -0.01377 0.00035 0.00012 D13 0.00230 -0.00264 -0.02246 -0.00059 0.00038 A6 A7 A8 A9 A10 A6 0.29825 A7 0.00014 6.33250 A8 0.00407 -6.35005 7.36399 A9 0.00083 -0.08441 0.51758 0.90958 A10 -0.00113 -0.03255 -0.01083 -0.00394 0.19514 A11 -0.00319 0.03425 -0.07833 0.20335 -0.00870 A12 0.00037 -0.00591 0.00368 -0.01014 -0.00653 A13 0.00066 0.01261 -0.03945 -0.05896 -0.00042 A14 -0.00080 -0.00341 -0.04223 -0.03808 -0.00185 D1 -0.00047 -0.00432 -0.17387 -0.08585 -0.00294 D2 0.00097 0.00396 -0.04835 0.07951 0.00101 D3 -0.00877 -0.00784 0.09841 0.03546 -0.00728 D4 -0.00462 0.00152 -0.08123 -0.02031 -0.00685 D5 -0.02716 -0.00039 -0.00274 -0.00262 0.00013 D6 -0.00055 -0.12860 0.12859 -0.09453 0.06627 D7 0.00323 0.14861 0.12348 0.26793 -0.07288 D8 0.00450 0.16277 -0.20893 -0.04623 0.04859 D9 0.00010 -0.10318 0.11784 -0.03112 -0.00461 D10 0.00286 -0.01515 0.21843 0.26930 -0.03434 D11 -0.00030 -0.02231 0.02460 -0.00203 -0.02617 D12 0.00068 -0.00587 -0.07401 -0.17238 -0.00172 D13 0.00086 0.01006 0.14816 0.13043 0.00724 A11 A12 A13 A14 D1 A11 0.65151 A12 0.14111 0.29825 A13 -0.00329 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26335 D1 -0.01726 -0.00098 -0.00019 0.00002 0.15278 D2 -0.03768 -0.00164 0.00204 -0.00172 0.10836 D3 0.00869 -0.00074 0.00121 0.00230 0.00187 D4 -0.00475 -0.00079 -0.00171 -0.00195 -0.00220 D5 -0.00189 0.00030 -0.00007 -0.00077 0.01693 D6 0.04365 -0.00785 0.01077 0.00252 -0.00025 D7 -0.24122 0.00510 -0.01556 -0.04244 -0.03639 D8 -0.21869 -0.02823 0.02873 -0.04088 0.05888 D9 -0.00212 0.01788 0.00028 0.00112 0.00013 D10 -0.06468 -0.03262 -0.00270 -0.05648 -0.02077 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10382 0.00454 -0.02033 -0.05184 -0.00411 D13 -0.00343 0.00881 0.05266 0.01507 0.00632 D2 D3 D4 D5 D6 D2 0.22492 D3 -0.00443 0.15177 D4 -0.00125 -0.03175 0.13655 D5 0.03699 -0.01958 -0.01550 0.09907 D6 0.00123 0.00033 -0.00213 0.00013 0.88623 D7 0.16828 -0.07170 -0.07644 -0.00519 -0.89327 D8 0.18383 -0.00921 0.00556 -0.00266 0.25363 D9 0.00001 0.00042 -0.00286 -0.00097 0.22444 D10 0.09648 0.01845 -0.01317 -0.00286 0.00557 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00249 D12 0.00148 0.00263 -0.00192 -0.00009 -0.00456 D13 0.01287 -0.00324 0.00217 -0.00043 0.00174 D7 D8 D9 D10 D11 D7 1.57802 D8 0.16994 0.94139 D9 -0.22236 -0.13995 0.26475 D10 0.26837 0.41944 0.00526 0.61959 D11 0.00167 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01706 0.05423 -0.00226 -0.02268 -0.01557 D13 0.11664 0.12838 0.00122 0.22133 -0.01947 D12 D13 D12 0.13761 D13 -0.03318 0.15357 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 146.01163 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 49 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03619 0.00000 0.00000 0.00000 0.00000 2.03618 B2 2.03431 0.00000 0.00000 0.00000 0.00000 2.03431 B3 2.67948 0.00000 0.00000 0.00000 0.00000 2.67948 B4 2.57618 -0.00001 0.00000 -0.00001 -0.00001 2.57618 B5 2.02662 0.00000 0.00000 0.00000 0.00000 2.02662 B6 2.03148 0.00000 0.00000 0.00000 0.00000 2.03148 B7 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 B8 4.72932 -0.00001 0.00000 -0.00002 -0.00002 4.72930 B9 3.98105 0.00000 -0.00001 0.00000 -0.00001 3.98104 B10 2.57617 -0.00001 0.00000 -0.00001 -0.00001 2.57617 B11 2.02664 0.00000 0.00000 0.00000 0.00000 2.02664 B12 2.67948 0.00000 0.00000 0.00000 0.00000 2.67948 B13 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 B14 2.03618 0.00000 0.00000 0.00000 0.00000 2.03618 B15 2.03421 0.00000 0.00000 0.00000 0.00000 2.03421 A1 1.96685 0.00000 0.00000 0.00000 0.00000 1.96686 A2 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 A3 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A4 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A5 2.09910 0.00000 0.00000 0.00000 0.00000 2.09910 A6 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 A7 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A8 1.75144 0.00000 0.00000 0.00000 0.00000 1.75144 A9 1.75144 0.00000 0.00000 0.00000 0.00000 1.75144 A10 1.61827 0.00000 0.00000 0.00000 0.00000 1.61828 A11 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A12 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A13 2.05038 0.00000 0.00000 0.00000 0.00000 2.05039 A14 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 D1 2.45930 0.00000 0.00001 -0.00001 0.00000 2.45929 D2 0.68111 0.00000 0.00000 0.00001 0.00000 0.68111 D3 -0.55694 0.00000 0.00000 0.00000 -0.00001 -0.55695 D4 3.03230 0.00000 0.00000 0.00000 0.00000 3.03230 D5 2.79289 0.00000 0.00000 0.00000 0.00000 2.79289 D6 1.16213 0.00000 0.00000 0.00000 0.00000 1.16213 D7 1.17733 0.00000 0.00000 0.00000 0.00000 1.17733 D8 -0.96481 0.00000 0.00000 0.00000 0.00000 -0.96481 D9 1.15622 0.00000 0.00000 0.00000 0.00000 1.15622 D10 1.17733 0.00000 0.00000 0.00000 0.00000 1.17733 D11 -1.61196 0.00000 0.00000 0.00000 0.00000 -1.61196 D12 -3.17563 0.00000 0.00000 0.00000 0.00000 -3.17563 D13 0.68114 0.00000 0.00000 0.00000 0.00000 0.68114 Item Value Threshold Pt 5 Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in energy=-4.726892D-11 Optimization completed. -- Optimized point # 5 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0775 -DE/DX = -0.0002 ! ! B2 1.0765 -DE/DX = 0.0 ! ! B3 1.4179 -DE/DX = 0.0091 ! ! B4 1.3633 -DE/DX = -0.0069 ! ! B5 1.0724 -DE/DX = -0.0001 ! ! B6 1.075 -DE/DX = 0.0001 ! ! B7 1.0758 -DE/DX = 0.0 ! ! B8 2.5026 -DE/DX = 0.0002 ! ! B9 2.1067 -DE/DX = -0.0004 ! ! B10 1.3632 -DE/DX = -0.0069 ! ! B11 1.0725 -DE/DX = -0.0002 ! ! B12 1.4179 -DE/DX = 0.0091 ! ! B13 1.0759 -DE/DX = 0.0 ! ! B14 1.0775 -DE/DX = -0.0002 ! ! B15 1.0765 -DE/DX = 0.0 ! ! A1 112.6925 -DE/DX = -0.0002 ! ! A2 117.0964 -DE/DX = -0.0002 ! ! A3 120.5373 -DE/DX = -0.0196 ! ! A4 120.3427 -DE/DX = 0.0001 ! ! A5 120.2696 -DE/DX = -0.0003 ! ! A6 117.682 -DE/DX = 0.0004 ! ! A7 125.4813 -DE/DX = -0.0004 ! ! A8 100.3504 -DE/DX = -0.0826 ! ! A9 100.3503 -DE/DX = -0.0837 ! ! A10 92.7204 -DE/DX = -0.0018 ! ! A11 120.5373 -DE/DX = -0.02 ! ! A12 118.7359 -DE/DX = -0.0004 ! ! A13 117.4785 -DE/DX = 0.0002 ! ! A14 117.0971 -DE/DX = -0.0001 ! ! D1 140.9071 -DE/DX = -0.0001 ! ! D2 39.0249 -DE/DX = 0.0009 ! ! D3 -31.911 -DE/DX = 0.0016 ! ! D4 173.7378 -DE/DX = 0.0004 ! ! D5 160.021 -DE/DX = 0.0002 ! ! D6 66.5852 -DE/DX = -0.0003 ! ! D7 67.4562 -DE/DX = -0.0433 ! ! D8 -55.2798 -DE/DX = 0.0021 ! ! D9 66.2466 -DE/DX = -0.0004 ! ! D10 67.4563 -DE/DX = -0.0413 ! ! D11 -92.3583 -DE/DX = -0.0003 ! ! D12 -181.9503 -DE/DX = -0.0002 ! ! D13 39.0266 -DE/DX = 0.0011 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.82204 NET REACTION COORDINATE UP TO THIS POINT = 0.49705 # 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 H 1 1.077741( 1) 3 3 H 1 1.076958( 2) 2 112.488( 16) 4 4 C 1 1.422740( 3) 3 116.787( 17) 2 139.755( 30) 0 5 5 C 4 1.359253( 4) 1 120.549( 18) 3 39.507( 31) 0 6 6 H 5 1.072328( 5) 4 120.560( 19) 1 -31.222( 32) 0 7 7 H 5 1.074817( 6) 4 120.461( 20) 1 173.090( 33) 0 8 8 H 4 1.075718( 7) 1 117.607( 21) 5 160.108( 34) 0 9 9 H 5 2.510610( 8) 4 125.141( 22) 1 66.469( 35) 0 10 10 C 5 2.121309( 9) 4 100.087( 23) 1 67.297( 36) 0 11 11 C 10 1.359263( 10) 5 100.084( 24) 4 -55.328( 37) 0 12 12 H 10 1.072323( 11) 5 92.094( 25) 4 66.218( 38) 0 13 13 C 11 1.422724( 12) 10 120.552( 26) 5 67.296( 39) 0 14 14 H 11 1.075695( 13) 10 118.820( 27) 5 -92.575( 40) 0 15 15 H 13 1.077743( 14) 11 117.210( 28) 10 -182.652( 41) 0 16 16 H 13 1.077051( 15) 11 116.791( 29) 10 39.512( 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 1 0 0.000000 0.000000 1.077741 3 1 0 0.995065 0.000000 -0.411927 4 6 0 -0.963236 0.820527 -0.650461 5 6 0 -0.988912 0.913519 -2.006286 6 1 0 -0.084889 0.824423 -2.576103 7 1 0 -1.782417 1.443297 -2.501176 8 1 0 -1.844120 1.090833 -0.095351 9 1 0 -1.569985 -0.960604 -3.572549 10 6 0 -1.588267 -1.059868 -2.502748 11 6 0 -0.623949 -1.770274 -1.860089 12 1 0 -2.552931 -0.921556 -2.055345 13 6 0 -0.560852 -1.782624 -0.438818 14 1 0 0.264009 -2.046333 -2.400867 15 1 0 0.198020 -2.398484 0.015448 16 1 0 -1.498907 -1.828999 0.088384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077741 0.000000 3 H 1.076958 1.791442 0.000000 4 C 1.422740 2.141908 2.136611 0.000000 5 C 2.416122 3.365068 2.704193 1.359253 0.000000 6 H 2.706139 3.746659 2.555315 2.116508 1.072328 7 H 3.393523 4.250736 3.763306 2.117556 1.074817 8 H 2.144711 2.442711 3.057958 1.075718 2.101070 9 H 4.018796 5.001280 4.182317 3.475510 2.510610 10 C 3.147961 4.057808 3.488331 2.712474 2.121309 11 C 2.642558 3.486262 2.802186 2.879334 2.712437 12 H 3.404580 4.145232 4.017258 2.745120 2.411651 13 C 1.919600 2.406710 2.366295 2.642556 3.147916 14 H 3.165650 4.044489 2.945811 3.576163 3.238245 15 H 2.406694 2.630666 2.563329 3.486257 4.057780 16 H 2.366383 2.563354 3.132961 2.802289 3.488429 6 7 8 9 10 6 H 0.000000 7 H 1.808375 0.000000 8 H 3.052868 2.432289 0.000000 9 H 2.526803 2.640399 4.046535 0.000000 10 C 2.411654 2.510683 3.238292 1.074552 0.000000 11 C 2.745125 3.475641 3.576178 2.117326 1.359263 12 H 3.067713 2.526853 2.897188 1.808208 1.072323 13 C 3.404588 4.018968 3.165675 3.393278 2.416146 14 H 2.897184 4.046658 4.427349 2.432115 2.101052 15 H 4.145275 5.001481 4.044496 4.250537 3.365119 16 H 4.017410 4.182597 2.945903 3.763189 2.704350 11 12 13 14 15 11 C 0.000000 12 H 2.116464 0.000000 13 C 1.422724 2.706100 0.000000 14 H 1.075695 3.052812 2.144662 0.000000 15 H 2.141943 3.746630 1.077743 2.442733 0.000000 16 H 2.136714 2.555385 1.077051 3.058018 1.791423 16 16 H 0.000000 Interatomic angles: H2-C1-H3=112.4881 H2-C1-C4=117.2059 H3-C1-C4=116.7871 C1-C4-C5=120.5494 C4-C5-H6=120.5596 C4-C5-H7=120.4607 H6-C5-H7=114.7512 C1-C4-H8=117.6066 C5-C4-H8=118.8211 C4-C5-H9=125.1407 H6-C5-H9= 78.556 H7-C5-H9= 84.8261 C4-C5-C10=100.0868 H6-C5-C10= 92.094 H7-C5-C10= 98.174 H9-C5-C10= 25.0653 C5-C10-C11=100.0844 C5-C10-H12= 92.094 C11-C10-H12=120.5548 C10-C11-C13=120.5517 C10-C11-H14=118.8204 C13-C11-H14=117.6051 C11-C13-H15=117.2101 C11-C13-H16=116.7908 H15-C13-H16=112.4787 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 -0.926730 1.214276 -0.249812 2 1 0 -1.301169 2.122855 0.192684 3 1 0 -0.841508 1.282573 -1.321219 4 6 0 -1.412629 -0.014459 0.277730 5 6 0 -1.027113 -1.199715 -0.264592 6 1 0 -0.798354 -1.272352 -1.309714 7 1 0 -1.304826 -2.127871 0.200846 8 1 0 -1.807219 -0.005973 1.278427 9 1 0 1.304851 -2.127634 -0.200770 10 6 0 1.027135 -1.199740 0.264578 11 6 0 1.412620 -0.014453 -0.277725 12 1 0 0.798373 -1.272310 1.309700 13 6 0 0.926716 1.214273 0.249790 14 1 0 1.807204 -0.005952 -1.278400 15 1 0 1.301122 2.122894 -0.192656 16 1 0 0.841530 1.282684 1.321285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5876062 4.0295411 2.4688021 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 231.7381676025 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) = -231.624858101 A.U. after 10 cycles Convg = 0.5814D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003242267 -0.024596058 -0.003699420 2 1 0.000131582 -0.000004968 -0.000193941 3 1 0.000098688 0.000457968 0.000331943 4 6 -0.003091771 0.001950404 -0.004973726 5 6 0.005938966 0.022339146 0.008746225 6 1 -0.000357790 -0.000986003 0.000076669 7 1 -0.000068564 0.000440356 0.000085764 8 1 -0.000095093 0.000264181 -0.000092137 9 1 -0.000021219 -0.000343319 -0.000458009 10 6 -0.004020870 -0.023919655 -0.004690041 11 6 -0.002055949 0.002218797 -0.005388104 12 1 0.000560286 0.000820822 0.000339943 13 6 0.006409012 0.021967398 0.010274926 14 1 -0.000062602 -0.000128756 -0.000267224 15 1 -0.000213335 0.000077852 0.000001780 16 1 0.000090928 -0.000558163 -0.000094650 ------------------------------------------------------------------- Cartesian Forces: Max 0.024596058 RMS 0.007302211 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000194( 1) 3 H 1 -0.000036( 2) 2 -0.000268( 16) 4 C 1 0.010256( 3) 3 -0.000274( 17) 2 0.000009( 30) 0 5 C 4 -0.007222( 4) 1 -0.021902( 18) 3 0.000892( 31) 0 6 H 5 -0.000260( 5) 4 -0.000011( 19) 1 0.001778( 32) 0 7 H 5 0.000228( 6) 4 -0.000400( 20) 1 0.000594( 33) 0 8 H 4 0.000097( 7) 1 0.000491( 21) 5 0.000252( 34) 0 9 H 5 0.000547( 8) 4 0.000690( 22) 1 -0.000343( 35) 0 10 C 5 -0.000686( 9) 4 -0.094862( 23) 1 -0.049532( 36) 0 11 C 10 -0.007225( 10) 5 -0.094756( 24) 4 0.002050( 37) 0 12 H 10 -0.000256( 11) 5 -0.002012( 25) 4 -0.000462( 38) 0 13 C 11 0.010264( 12) 10 -0.022324( 26) 5 -0.047124( 39) 0 14 H 11 0.000116( 13) 10 -0.000369( 27) 5 -0.000380( 40) 0 15 H 13 -0.000194( 14) 11 0.000184( 28) 10 -0.000138( 41) 0 16 H 13 -0.000101( 15) 11 -0.000091( 29) 10 0.001022( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.094861778 RMS 0.023885139 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39261 B2 0.00310 0.39494 B3 0.00409 0.00341 0.47975 B4 0.00124 0.00247 0.09436 0.51127 B5 0.00017 0.00037 0.00169 0.00654 0.39506 B6 0.00006 0.00007 0.00083 0.00297 0.00312 B7 0.00085 -0.00012 0.00690 0.00477 -0.00008 B8 -0.00101 0.00090 0.00568 -0.00739 0.00232 B9 0.00195 0.00024 -0.00934 0.03439 -0.00157 B10 -0.00099 0.00265 0.02719 -0.08447 0.00169 B11 0.00013 -0.00014 0.00113 0.00094 -0.00040 B12 -0.00152 -0.00064 -0.07236 0.02710 0.00083 B13 -0.00037 0.00060 0.00056 -0.00197 0.00062 B14 0.00048 0.00076 -0.00165 -0.00076 0.00016 B15 0.00116 -0.00077 -0.00125 0.00447 -0.00063 A1 0.00257 0.02125 -0.02941 -0.02211 -0.00103 A2 -0.01800 0.02009 0.01307 -0.01408 0.00177 A3 0.01099 -0.00365 0.13953 0.08136 -0.00724 A4 -0.00065 0.00216 -0.00631 0.04426 0.00191 A5 0.00165 0.00009 0.00722 0.04089 -0.01820 A6 -0.00157 0.00483 0.03991 -0.03754 -0.00437 A7 0.00128 0.00075 -0.00921 -0.02367 -0.00937 A8 0.00491 0.00873 0.20412 -0.01021 0.00981 A9 0.00379 0.00976 0.14537 -0.19914 -0.00359 A10 0.00002 0.00023 0.01616 -0.02028 -0.00028 A11 0.00179 0.00193 -0.00910 -0.08518 0.00062 A12 0.00021 -0.00002 0.00123 -0.00062 0.00045 A13 -0.00061 0.00006 0.01185 -0.00018 0.00013 A14 -0.00042 0.00069 0.00307 -0.00334 0.00018 D1 0.00811 -0.00031 0.02347 -0.03534 -0.00107 D2 -0.00260 -0.00250 -0.01160 -0.02860 -0.00307 D3 0.00040 0.00103 -0.01578 0.02652 0.01163 D4 -0.00056 0.00175 0.01160 -0.01663 -0.00896 D5 -0.00037 0.00043 -0.00231 0.00988 0.00188 D6 0.00053 -0.00015 0.00348 -0.00523 -0.00146 D7 0.00136 0.00065 0.14938 -0.03855 -0.00446 D8 -0.00312 -0.00024 0.04170 -0.03927 -0.00584 D9 0.00004 -0.00012 -0.00011 -0.00176 0.00052 D10 0.00021 0.00605 0.09144 -0.13573 -0.00235 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00045 0.00006 0.03670 0.00384 0.00021 D13 0.00010 -0.00006 -0.01317 0.00179 -0.00044 B6 B7 B8 B9 B10 B6 0.39265 B7 0.00090 0.38835 B8 -0.00051 -0.00206 0.15061 B9 0.00182 0.00191 -0.05840 0.18590 B10 -0.00137 -0.00170 -0.01404 0.04421 0.51291 B11 0.00077 0.00052 0.00159 0.00059 0.00607 B12 0.00011 0.00062 0.00625 -0.00924 0.09394 B13 -0.00031 -0.00055 -0.00181 0.00214 0.00432 B14 -0.00008 -0.00028 -0.00117 0.00226 0.00141 B15 0.00040 0.00117 0.00443 -0.00302 0.00424 A1 -0.00135 0.00159 -0.00122 -0.00255 -0.00107 A2 -0.00204 0.00675 -0.00130 -0.00520 -0.00292 A3 0.00717 -0.02418 -0.00324 0.04548 -0.08387 A4 -0.01825 0.00523 -0.00126 -0.00491 0.00240 A5 0.00245 -0.00202 -0.00122 -0.00447 -0.00092 A6 0.00133 0.00123 0.00047 -0.00079 0.00022 A7 0.00485 0.00515 0.76529 -0.13141 0.01967 A8 -0.00759 -0.00740 -0.77602 0.45420 -0.20160 A9 0.00054 -0.00214 -0.00641 0.34235 -0.08130 A10 0.00003 0.00103 0.00086 0.03404 -0.04246 A11 -0.00026 -0.00076 -0.00689 0.05308 0.11836 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00022 -0.00013 -0.00098 -0.00420 -0.00498 A14 -0.00016 -0.00058 -0.00149 -0.00589 -0.00564 D1 0.00096 -0.00103 -0.00181 -0.01478 0.00395 D2 0.00021 -0.00030 0.00051 0.01842 0.00544 D3 0.01078 0.00109 0.00470 -0.03800 0.01752 D4 -0.00816 -0.00071 -0.00371 0.01808 -0.00830 D5 -0.00082 0.00619 -0.00016 -0.00165 -0.00061 D6 -0.00003 0.00169 -0.03216 0.01385 0.05770 D7 -0.00166 -0.00116 0.02465 0.14419 -0.20217 D8 0.00141 0.00250 0.00131 -0.00185 -0.04095 D9 -0.00021 0.00015 -0.00095 -0.00486 0.03460 D10 -0.00028 0.00108 0.00426 0.12381 -0.03550 D11 0.00003 0.00009 0.00810 -0.00761 0.00177 D12 -0.00035 -0.00070 -0.00177 -0.01372 -0.03745 D13 0.00020 0.00125 0.00129 0.03300 0.00884 B11 B12 B13 B14 B15 B11 0.39503 B12 0.00181 0.47907 B13 -0.00010 0.00707 0.38815 B14 0.00010 0.00408 0.00084 0.39265 B15 0.00009 0.00264 0.00071 0.00339 0.39351 A1 -0.00016 0.01438 -0.00048 0.00009 0.00034 A2 -0.00011 0.00523 -0.00066 -0.00004 0.00096 A3 0.00015 -0.01080 -0.00103 0.00169 0.00335 A4 0.00053 -0.00367 -0.00026 -0.00005 0.00013 A5 -0.00005 -0.00083 0.00004 -0.00016 0.00032 A6 -0.00004 -0.00138 -0.00001 -0.00025 0.00043 A7 0.00634 -0.00332 0.01097 0.00272 -0.00500 A8 -0.01097 0.13579 -0.01429 0.00117 0.01694 A9 -0.00619 0.20829 -0.00379 0.00577 0.01165 A10 -0.01372 0.01868 -0.00233 -0.00002 -0.00178 A11 -0.00325 0.10210 -0.02435 0.01250 -0.00698 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00011 0.04081 -0.00224 0.00235 -0.01756 A14 0.00231 0.04506 0.00487 -0.01839 0.00272 D1 0.00001 0.03774 -0.00060 -0.00054 0.00046 D2 -0.00033 0.02333 0.00077 -0.00029 -0.00028 D3 -0.00017 -0.01445 -0.00045 0.00014 -0.00079 D4 0.00031 0.01018 -0.00023 -0.00002 0.00105 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03927 0.01879 -0.00212 0.00305 -0.00028 D7 0.03597 0.07786 0.00374 -0.00289 0.00546 D8 -0.02313 0.05182 -0.00407 -0.00112 -0.00266 D9 -0.00219 -0.00157 0.00483 -0.00062 0.00160 D10 -0.00303 0.15897 0.00724 0.00094 0.00521 D11 -0.00051 -0.00982 -0.00610 0.00084 -0.00199 D12 -0.00134 0.00493 -0.00022 0.00781 0.00995 D13 -0.00150 -0.01615 -0.00024 -0.01052 -0.01243 A1 A2 A3 A4 A5 A1 0.25933 A2 0.11711 0.28545 A3 -0.05900 -0.02197 0.65067 A4 -0.00139 0.00032 -0.02047 0.26442 A5 -0.00548 -0.00506 0.03439 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00664 0.00003 -0.01585 0.00851 0.00609 A8 -0.06577 -0.04362 0.24348 0.02053 0.00949 A9 -0.03125 -0.05066 -0.04924 0.02017 -0.00293 A10 -0.00159 -0.00236 -0.01047 -0.00300 0.00279 A11 -0.00296 0.00846 -0.00852 0.00023 -0.00307 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00216 -0.00283 -0.00894 0.00006 0.00020 A14 0.00031 0.00063 0.00517 0.00000 -0.00012 D1 -0.02542 -0.05851 -0.09677 -0.00163 0.00135 D2 0.03619 -0.03147 -0.11324 -0.00227 -0.00090 D3 0.00182 0.00220 0.00336 -0.01415 -0.05155 D4 -0.00372 -0.00087 -0.01069 0.05061 0.01903 D5 0.00485 -0.01074 -0.03142 -0.00453 0.00415 D6 0.00026 -0.00034 -0.00731 -0.00087 0.00387 D7 -0.01654 -0.05902 -0.02092 -0.00963 0.02111 D8 0.01560 -0.04281 -0.24324 0.00337 0.00159 D9 -0.00009 -0.00019 -0.00112 -0.00028 0.00019 D10 -0.00909 -0.04297 -0.19299 0.00436 -0.00040 D11 0.00012 0.00107 0.00270 0.00090 0.00019 D12 -0.00270 -0.00031 -0.01377 0.00035 0.00012 D13 0.00230 -0.00264 -0.02246 -0.00059 0.00038 A6 A7 A8 A9 A10 A6 0.29825 A7 0.00014 6.33250 A8 0.00407 -6.35005 7.36399 A9 0.00083 -0.08441 0.51758 0.90958 A10 -0.00113 -0.03255 -0.01083 -0.00394 0.19514 A11 -0.00319 0.03425 -0.07833 0.20335 -0.00870 A12 0.00037 -0.00591 0.00368 -0.01014 -0.00653 A13 0.00066 0.01261 -0.03945 -0.05896 -0.00042 A14 -0.00080 -0.00341 -0.04223 -0.03808 -0.00185 D1 -0.00047 -0.00432 -0.17387 -0.08585 -0.00294 D2 0.00097 0.00396 -0.04835 0.07951 0.00101 D3 -0.00877 -0.00784 0.09841 0.03546 -0.00728 D4 -0.00462 0.00152 -0.08123 -0.02031 -0.00685 D5 -0.02716 -0.00039 -0.00274 -0.00262 0.00013 D6 -0.00055 -0.12860 0.12859 -0.09453 0.06627 D7 0.00323 0.14861 0.12348 0.26793 -0.07288 D8 0.00450 0.16277 -0.20893 -0.04623 0.04859 D9 0.00010 -0.10318 0.11784 -0.03112 -0.00461 D10 0.00286 -0.01515 0.21843 0.26930 -0.03434 D11 -0.00030 -0.02231 0.02460 -0.00203 -0.02617 D12 0.00068 -0.00587 -0.07401 -0.17238 -0.00172 D13 0.00086 0.01006 0.14816 0.13043 0.00724 A11 A12 A13 A14 D1 A11 0.65151 A12 0.14111 0.29825 A13 -0.00329 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26335 D1 -0.01726 -0.00098 -0.00019 0.00002 0.15278 D2 -0.03768 -0.00164 0.00204 -0.00172 0.10836 D3 0.00869 -0.00074 0.00121 0.00230 0.00187 D4 -0.00475 -0.00079 -0.00171 -0.00195 -0.00220 D5 -0.00189 0.00030 -0.00007 -0.00077 0.01693 D6 0.04365 -0.00785 0.01077 0.00252 -0.00025 D7 -0.24122 0.00510 -0.01556 -0.04244 -0.03639 D8 -0.21869 -0.02823 0.02873 -0.04088 0.05888 D9 -0.00212 0.01788 0.00028 0.00112 0.00013 D10 -0.06468 -0.03262 -0.00270 -0.05648 -0.02077 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10382 0.00454 -0.02033 -0.05184 -0.00411 D13 -0.00343 0.00881 0.05266 0.01507 0.00632 D2 D3 D4 D5 D6 D2 0.22492 D3 -0.00443 0.15177 D4 -0.00125 -0.03175 0.13655 D5 0.03699 -0.01958 -0.01550 0.09907 D6 0.00123 0.00033 -0.00213 0.00013 0.88623 D7 0.16828 -0.07170 -0.07644 -0.00519 -0.89327 D8 0.18383 -0.00921 0.00556 -0.00266 0.25363 D9 0.00001 0.00042 -0.00286 -0.00097 0.22444 D10 0.09648 0.01845 -0.01317 -0.00286 0.00557 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00249 D12 0.00148 0.00263 -0.00192 -0.00009 -0.00456 D13 0.01287 -0.00324 0.00217 -0.00043 0.00174 D7 D8 D9 D10 D11 D7 1.57802 D8 0.16994 0.94139 D9 -0.22236 -0.13995 0.26475 D10 0.26837 0.41944 0.00526 0.61959 D11 0.00167 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01706 0.05423 -0.00226 -0.02268 -0.01557 D13 0.11664 0.12838 0.00122 0.22133 -0.01947 D12 D13 D12 0.13761 D13 -0.03318 0.15357 ANGLE THETA= 145.62510 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 51 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03663 0.00005 0.00000 0.00007 0.00007 2.03670 B2 2.03516 -0.00003 0.00000 -0.00004 -0.00004 2.03511 B3 2.68859 0.00000 0.00000 -0.00006 -0.00006 2.68853 B4 2.56862 0.00021 0.00000 0.00021 0.00021 2.56882 B5 2.02641 -0.00009 0.00000 -0.00014 -0.00014 2.02626 B6 2.03111 0.00007 0.00000 0.00009 0.00009 2.03120 B7 2.03281 0.00010 0.00000 0.00014 0.00014 2.03295 B8 4.74436 0.00029 0.00000 0.00057 0.00057 4.74493 B9 4.00869 0.00002 0.00000 0.00005 0.00005 4.00874 B10 2.56864 0.00015 0.00000 0.00019 0.00019 2.56882 B11 2.02640 -0.00009 0.00000 -0.00013 -0.00013 2.02627 B12 2.68856 -0.00002 0.00000 -0.00004 -0.00004 2.68851 B13 2.03277 0.00012 0.00000 0.00018 0.00018 2.03295 B14 2.03664 0.00005 0.00000 0.00006 0.00006 2.03670 B15 2.03533 -0.00013 0.00000 -0.00021 -0.00021 2.03512 A1 1.96329 -0.00009 0.00000 -0.00007 -0.00007 1.96322 A2 2.03832 -0.00005 0.00000 0.00000 0.00000 2.03832 A3 2.10398 0.00003 0.00000 0.00002 0.00002 2.10400 A4 2.10416 -0.00011 0.00000 -0.00016 -0.00016 2.10400 A5 2.10244 -0.00009 0.00000 -0.00012 -0.00012 2.10231 A6 2.05262 0.00002 0.00000 0.00005 0.00005 2.05267 A7 2.18412 0.00021 0.00000 -0.00001 -0.00001 2.18411 A8 1.74684 -0.00018 0.00000 -0.00006 -0.00006 1.74678 A9 1.74680 -0.00006 0.00000 -0.00004 -0.00004 1.74676 A10 1.60734 0.00003 0.00000 0.00005 0.00005 1.60740 A11 2.10402 0.00000 0.00000 0.00000 0.00000 2.10403 A12 2.07381 0.00000 0.00000 -0.00002 -0.00002 2.07379 A13 2.04570 -0.00005 0.00000 -0.00006 -0.00006 2.04564 A14 2.03838 -0.00003 0.00000 -0.00002 -0.00002 2.03837 D1 2.43919 0.00010 0.00000 0.00028 0.00028 2.43947 D2 0.68953 -0.00010 0.00000 -0.00024 -0.00024 0.68929 D3 -0.54492 0.00004 0.00000 0.00010 0.00010 -0.54482 D4 3.02099 0.00006 0.00000 0.00014 0.00014 3.02112 D5 2.79441 0.00004 0.00000 0.00011 0.00011 2.79452 D6 1.16011 -0.00003 0.00000 0.00002 0.00002 1.16013 D7 1.17456 -0.00004 0.00000 0.00005 0.00005 1.17461 D8 -0.96566 -0.00005 0.00000 -0.00001 -0.00001 -0.96567 D9 1.15572 0.00000 0.00000 -0.00003 -0.00003 1.15570 D10 1.17453 0.00000 0.00000 0.00007 0.00007 1.17459 D11 -1.61574 -0.00002 0.00000 -0.00006 -0.00006 -1.61580 D12 -3.18788 0.00005 0.00000 0.00007 0.00007 -3.18781 D13 0.68961 -0.00013 0.00000 -0.00026 -0.00026 0.68935 Item Value Threshold Pt 6 Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.000567 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in energy=-1.195716D-07 Optimization completed. -- Optimized point # 6 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0778 -DE/DX = -0.0002 ! ! B2 1.0769 -DE/DX = 0.0 ! ! B3 1.4227 -DE/DX = 0.0103 ! ! B4 1.3594 -DE/DX = -0.0072 ! ! B5 1.0723 -DE/DX = -0.0003 ! ! B6 1.0749 -DE/DX = 0.0002 ! ! B7 1.0758 -DE/DX = 0.0001 ! ! B8 2.5109 -DE/DX = 0.0005 ! ! B9 2.1213 -DE/DX = -0.0007 ! ! B10 1.3594 -DE/DX = -0.0072 ! ! B11 1.0723 -DE/DX = -0.0003 ! ! B12 1.4227 -DE/DX = 0.0103 ! ! B13 1.0758 -DE/DX = 0.0001 ! ! B14 1.0778 -DE/DX = -0.0002 ! ! B15 1.0769 -DE/DX = -0.0001 ! ! A1 112.484 -DE/DX = -0.0003 ! ! A2 116.7873 -DE/DX = -0.0003 ! ! A3 120.5505 -DE/DX = -0.0219 ! ! A4 120.5504 -DE/DX = 0.0 ! ! A5 120.4538 -DE/DX = -0.0004 ! ! A6 117.6092 -DE/DX = 0.0005 ! ! A7 125.1404 -DE/DX = 0.0007 ! ! A8 100.0831 -DE/DX = -0.0949 ! ! A9 100.0819 -DE/DX = -0.0948 ! ! A10 92.097 -DE/DX = -0.002 ! ! A11 120.5519 -DE/DX = -0.0223 ! ! A12 118.8192 -DE/DX = -0.0004 ! ! A13 117.2068 -DE/DX = 0.0002 ! ! A14 116.7898 -DE/DX = -0.0001 ! ! D1 139.7716 -DE/DX = 0.0 ! ! D2 39.4937 -DE/DX = 0.0009 ! ! D3 -31.216 -DE/DX = 0.0018 ! ! D4 173.0975 -DE/DX = 0.0006 ! ! D5 160.114 -DE/DX = 0.0003 ! ! D6 66.4706 -DE/DX = -0.0003 ! ! D7 67.3 -DE/DX = -0.0495 ! ! D8 -55.3287 -DE/DX = 0.0021 ! ! D9 66.2166 -DE/DX = -0.0005 ! ! D10 67.2993 -DE/DX = -0.0471 ! ! D11 -92.5785 -DE/DX = -0.0004 ! ! D12 -182.648 -DE/DX = -0.0001 ! ! D13 39.4971 -DE/DX = 0.001 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 3.88239 NET REACTION COORDINATE UP TO THIS POINT = 0.59705 # 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 H 1 1.078229( 1) 3 3 H 1 1.077258( 2) 2 112.264( 16) 4 4 C 1 1.427408( 3) 3 116.480( 17) 2 138.672( 30) 0 5 5 C 4 1.355741( 4) 1 120.566( 18) 3 39.933( 31) 0 6 6 H 5 1.071696( 5) 4 120.735( 19) 1 -30.506( 32) 0 7 7 H 5 1.074948( 6) 4 120.619( 20) 1 172.472( 33) 0 8 8 H 4 1.076071( 7) 1 117.543( 21) 5 160.220( 34) 0 9 9 H 5 2.520204( 8) 4 124.811( 22) 1 66.358( 35) 0 10 10 C 5 2.136040( 9) 4 99.805( 23) 1 67.151( 36) 0 11 11 C 10 1.355686( 10) 5 99.809( 24) 4 -55.382( 37) 0 12 12 H 10 1.071698( 11) 5 91.482( 25) 4 66.184( 38) 0 13 13 C 11 1.427427( 12) 10 120.564( 26) 5 67.154( 39) 0 14 14 H 11 1.076163( 13) 10 118.901( 27) 5 -92.803( 40) 0 15 15 H 13 1.078230( 14) 11 116.924( 28) 10 -183.335( 41) 0 16 16 H 13 1.076919( 15) 11 116.479( 29) 10 39.932( 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 1 0 0.000000 0.000000 1.078229 3 1 0 0.996948 0.000000 -0.408142 4 6 0 -0.952523 0.843718 -0.646787 5 6 0 -0.972138 0.952107 -1.998045 6 1 0 -0.071488 0.846193 -2.569138 7 1 0 -1.760803 1.489443 -2.492808 8 1 0 -1.830660 1.120954 -0.090059 9 1 0 -1.574137 -0.913053 -3.582406 10 6 0 -1.596501 -1.024794 -2.512532 11 6 0 -0.640595 -1.742643 -1.873140 12 1 0 -2.556752 -0.868437 -2.063080 13 6 0 -0.577417 -1.759219 -0.447209 14 1 0 0.245485 -2.026568 -2.413857 15 1 0 0.171012 -2.392892 0.001001 16 1 0 -1.518285 -1.806463 0.074603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078229 0.000000 3 H 1.077258 1.789750 0.000000 4 C 1.427408 2.143558 2.137580 0.000000 5 C 2.417384 3.363781 2.703997 1.355741 0.000000 6 H 2.705850 3.744922 2.554897 2.114630 1.071696 7 H 3.396021 4.251020 3.764235 2.116145 1.074948 8 H 2.148479 2.443921 3.058281 1.076071 2.099042 9 H 4.018109 5.003308 4.185701 3.477141 2.520204 10 C 3.148307 4.061107 3.493514 2.717913 2.136040 11 C 2.637389 3.486796 2.804384 2.879324 2.717940 12 H 3.398156 4.142341 4.015195 2.740605 2.414460 13 C 1.904798 2.399004 2.361144 2.637389 3.148363 14 H 3.161321 4.044986 2.948655 3.577192 3.244690 15 H 2.398995 2.629753 2.564274 3.486776 4.061034 16 H 2.360946 2.564325 3.134127 2.804274 3.493402 6 7 8 9 10 6 H 0.000000 7 H 1.809249 0.000000 8 H 3.052213 2.431844 0.000000 9 H 2.525789 2.644628 4.049626 0.000000 10 C 2.414428 2.519677 3.244601 1.075925 0.000000 11 C 2.740505 3.476382 3.577124 2.116910 1.355686 12 H 3.061468 2.525430 2.894425 1.809938 1.071698 13 C 3.398046 4.017298 3.161261 3.396897 2.417328 14 H 2.894364 4.048921 4.429143 2.432374 2.099095 15 H 4.141991 5.002351 4.045009 4.251620 3.363576 16 H 4.014869 4.184903 2.948637 3.764972 2.703774 11 12 13 14 15 11 C 0.000000 12 H 2.114704 0.000000 13 C 1.427427 2.705976 0.000000 14 H 1.076163 3.052351 2.148569 0.000000 15 H 2.143347 3.745010 1.078230 2.443620 0.000000 16 H 2.137316 2.554995 1.076919 3.058066 1.789705 16 16 H 0.000000 Interatomic angles: H2-C1-H3=112.2638 H2-C1-C4=116.944 H3-C1-C4=116.4801 C1-C4-C5=120.5661 C4-C5-H6=120.7348 C4-C5-H7=120.6188 H6-C5-H7=114.8795 C1-C4-H8=117.5432 C5-C4-H8=118.8982 C4-C5-H9=124.8111 H6-C5-H9= 78.0298 H7-C5-H9= 84.5683 C4-C5-C10= 99.8053 H6-C5-C10= 91.4801 H7-C5-C10= 97.8926 H9-C5-C10= 25.0163 C5-C10-C11= 99.8087 C5-C10-H12= 91.482 C11-C10-H12=120.7465 C10-C11-C13=120.564 C10-C11-H14=118.9007 C13-C11-H14=117.5431 C11-C13-H15=116.9236 C11-C13-H16=116.4793 H15-C13-H16=112.2863 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 0.919865 1.215053 0.248795 2 1 0 1.301726 2.122138 -0.191610 3 1 0 0.843443 1.282748 1.321205 4 6 0 1.412637 -0.016818 -0.277668 5 6 0 1.033834 -1.199581 0.266032 6 1 0 0.794337 -1.271644 1.308137 7 1 0 1.305884 -2.128870 -0.200791 8 1 0 1.808374 -0.007462 -1.278285 9 1 0 -1.308024 -2.128515 0.201131 10 6 0 -1.034869 -1.198609 -0.266072 11 6 0 -1.412632 -0.015576 0.277630 12 1 0 -0.795477 -1.271093 -1.308173 13 6 0 -0.918773 1.215868 -0.248866 14 1 0 -1.808395 -0.005849 1.278331 15 1 0 -1.299913 2.123087 0.191888 16 1 0 -0.842327 1.283441 -1.320940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5862384 4.0283365 2.4678449 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 231.7230275847 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) = -231.626398124 A.U. after 13 cycles Convg = 0.4457D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003988111 -0.026775824 -0.004078286 2 1 0.000106445 -0.000033588 -0.000369865 3 1 0.000143699 0.000423918 0.000305637 4 6 -0.003533156 0.002176284 -0.005065781 5 6 0.006345096 0.024436682 0.009720147 6 1 -0.000176176 -0.001049005 -0.000108923 7 1 0.000131456 0.000496103 0.000182546 8 1 0.000140033 0.000237353 -0.000214784 9 1 -0.000108616 -0.000600423 0.000591707 10 6 -0.004512291 -0.025908642 -0.006664449 11 6 -0.001736574 0.002320070 -0.005851433 12 1 0.000349224 0.000905211 0.000454836 13 6 0.007754349 0.023800654 0.011105621 14 1 -0.000369812 -0.000073736 -0.000096887 15 1 -0.000340854 0.000211268 -0.000022121 16 1 -0.000204712 -0.000566325 0.000112035 ------------------------------------------------------------------- Cartesian Forces: Max 0.026775824 RMS 0.007981003 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000370( 1) 3 H 1 0.000017( 2) 2 -0.000217( 16) 4 C 1 0.011225( 3) 3 -0.000234( 17) 2 0.000063( 30) 0 5 C 4 -0.007579( 4) 1 -0.023897( 18) 3 0.000903( 31) 0 6 H 5 0.000014( 5) 4 0.000048( 19) 1 0.001861( 32) 0 7 H 5 0.000068( 6) 4 -0.000422( 20) 1 0.000873( 33) 0 8 H 4 -0.000164( 7) 1 0.000505( 21) 5 0.000330( 34) 0 9 H 5 0.000098( 8) 4 -0.004016( 22) 1 -0.000163( 35) 0 10 C 5 -0.000680( 9) 4 -0.099639( 23) 1 -0.055131( 36) 0 11 C 10 -0.007532( 10) 5 -0.104136( 24) 4 0.001973( 37) 0 12 H 10 0.000010( 11) 5 -0.002126( 25) 4 -0.000432( 38) 0 13 C 11 0.011231( 12) 10 -0.024298( 26) 5 -0.052113( 39) 0 14 H 11 -0.000236( 13) 10 -0.000356( 27) 5 -0.000454( 40) 0 15 H 13 -0.000370( 14) 11 0.000292( 28) 10 -0.000113( 41) 0 16 H 13 0.000258( 15) 11 -0.000013( 29) 10 0.001012( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.104136472 RMS 0.025860512 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39261 B2 0.00310 0.39494 B3 0.00409 0.00341 0.47975 B4 0.00124 0.00247 0.09436 0.51127 B5 0.00017 0.00037 0.00169 0.00654 0.39506 B6 0.00006 0.00007 0.00083 0.00297 0.00312 B7 0.00085 -0.00012 0.00690 0.00477 -0.00008 B8 -0.00101 0.00090 0.00568 -0.00739 0.00232 B9 0.00195 0.00024 -0.00934 0.03439 -0.00157 B10 -0.00099 0.00265 0.02719 -0.08447 0.00169 B11 0.00013 -0.00014 0.00113 0.00094 -0.00040 B12 -0.00152 -0.00064 -0.07236 0.02710 0.00083 B13 -0.00037 0.00060 0.00056 -0.00197 0.00062 B14 0.00048 0.00076 -0.00165 -0.00076 0.00016 B15 0.00116 -0.00077 -0.00125 0.00447 -0.00063 A1 0.00257 0.02125 -0.02941 -0.02211 -0.00103 A2 -0.01800 0.02009 0.01307 -0.01408 0.00177 A3 0.01099 -0.00365 0.13953 0.08136 -0.00724 A4 -0.00065 0.00216 -0.00631 0.04426 0.00191 A5 0.00165 0.00009 0.00722 0.04089 -0.01820 A6 -0.00157 0.00483 0.03991 -0.03754 -0.00437 A7 0.00128 0.00075 -0.00921 -0.02367 -0.00937 A8 0.00491 0.00873 0.20412 -0.01021 0.00981 A9 0.00379 0.00976 0.14537 -0.19914 -0.00359 A10 0.00002 0.00023 0.01616 -0.02028 -0.00028 A11 0.00179 0.00193 -0.00910 -0.08518 0.00062 A12 0.00021 -0.00002 0.00123 -0.00062 0.00045 A13 -0.00061 0.00006 0.01185 -0.00018 0.00013 A14 -0.00042 0.00069 0.00307 -0.00334 0.00018 D1 0.00811 -0.00031 0.02347 -0.03534 -0.00107 D2 -0.00260 -0.00250 -0.01160 -0.02860 -0.00307 D3 0.00040 0.00103 -0.01578 0.02652 0.01163 D4 -0.00056 0.00175 0.01160 -0.01663 -0.00896 D5 -0.00037 0.00043 -0.00231 0.00988 0.00188 D6 0.00053 -0.00015 0.00348 -0.00523 -0.00146 D7 0.00136 0.00065 0.14938 -0.03855 -0.00446 D8 -0.00312 -0.00024 0.04170 -0.03927 -0.00584 D9 0.00004 -0.00012 -0.00011 -0.00176 0.00052 D10 0.00021 0.00605 0.09144 -0.13573 -0.00235 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00045 0.00006 0.03670 0.00384 0.00021 D13 0.00010 -0.00006 -0.01317 0.00179 -0.00044 B6 B7 B8 B9 B10 B6 0.39265 B7 0.00090 0.38835 B8 -0.00051 -0.00206 0.15061 B9 0.00182 0.00191 -0.05840 0.18590 B10 -0.00137 -0.00170 -0.01404 0.04421 0.51291 B11 0.00077 0.00052 0.00159 0.00059 0.00607 B12 0.00011 0.00062 0.00625 -0.00924 0.09394 B13 -0.00031 -0.00055 -0.00181 0.00214 0.00432 B14 -0.00008 -0.00028 -0.00117 0.00226 0.00141 B15 0.00040 0.00117 0.00443 -0.00302 0.00424 A1 -0.00135 0.00159 -0.00122 -0.00255 -0.00107 A2 -0.00204 0.00675 -0.00130 -0.00520 -0.00292 A3 0.00717 -0.02418 -0.00324 0.04548 -0.08387 A4 -0.01825 0.00523 -0.00126 -0.00491 0.00240 A5 0.00245 -0.00202 -0.00122 -0.00447 -0.00092 A6 0.00133 0.00123 0.00047 -0.00079 0.00022 A7 0.00485 0.00515 0.76529 -0.13141 0.01967 A8 -0.00759 -0.00740 -0.77602 0.45420 -0.20160 A9 0.00054 -0.00214 -0.00641 0.34235 -0.08130 A10 0.00003 0.00103 0.00086 0.03404 -0.04246 A11 -0.00026 -0.00076 -0.00689 0.05308 0.11836 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00022 -0.00013 -0.00098 -0.00420 -0.00498 A14 -0.00016 -0.00058 -0.00149 -0.00589 -0.00564 D1 0.00096 -0.00103 -0.00181 -0.01478 0.00395 D2 0.00021 -0.00030 0.00051 0.01842 0.00544 D3 0.01078 0.00109 0.00470 -0.03800 0.01752 D4 -0.00816 -0.00071 -0.00371 0.01808 -0.00830 D5 -0.00082 0.00619 -0.00016 -0.00165 -0.00061 D6 -0.00003 0.00169 -0.03216 0.01385 0.05770 D7 -0.00166 -0.00116 0.02465 0.14419 -0.20217 D8 0.00141 0.00250 0.00131 -0.00185 -0.04095 D9 -0.00021 0.00015 -0.00095 -0.00486 0.03460 D10 -0.00028 0.00108 0.00426 0.12381 -0.03550 D11 0.00003 0.00009 0.00810 -0.00761 0.00177 D12 -0.00035 -0.00070 -0.00177 -0.01372 -0.03745 D13 0.00020 0.00125 0.00129 0.03300 0.00884 B11 B12 B13 B14 B15 B11 0.39503 B12 0.00181 0.47907 B13 -0.00010 0.00707 0.38815 B14 0.00010 0.00408 0.00084 0.39265 B15 0.00009 0.00264 0.00071 0.00339 0.39351 A1 -0.00016 0.01438 -0.00048 0.00009 0.00034 A2 -0.00011 0.00523 -0.00066 -0.00004 0.00096 A3 0.00015 -0.01080 -0.00103 0.00169 0.00335 A4 0.00053 -0.00367 -0.00026 -0.00005 0.00013 A5 -0.00005 -0.00083 0.00004 -0.00016 0.00032 A6 -0.00004 -0.00138 -0.00001 -0.00025 0.00043 A7 0.00634 -0.00332 0.01097 0.00272 -0.00500 A8 -0.01097 0.13579 -0.01429 0.00117 0.01694 A9 -0.00619 0.20829 -0.00379 0.00577 0.01165 A10 -0.01372 0.01868 -0.00233 -0.00002 -0.00178 A11 -0.00325 0.10210 -0.02435 0.01250 -0.00698 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00011 0.04081 -0.00224 0.00235 -0.01756 A14 0.00231 0.04506 0.00487 -0.01839 0.00272 D1 0.00001 0.03774 -0.00060 -0.00054 0.00046 D2 -0.00033 0.02333 0.00077 -0.00029 -0.00028 D3 -0.00017 -0.01445 -0.00045 0.00014 -0.00079 D4 0.00031 0.01018 -0.00023 -0.00002 0.00105 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03927 0.01879 -0.00212 0.00305 -0.00028 D7 0.03597 0.07786 0.00374 -0.00289 0.00546 D8 -0.02313 0.05182 -0.00407 -0.00112 -0.00266 D9 -0.00219 -0.00157 0.00483 -0.00062 0.00160 D10 -0.00303 0.15897 0.00724 0.00094 0.00521 D11 -0.00051 -0.00982 -0.00610 0.00084 -0.00199 D12 -0.00134 0.00493 -0.00022 0.00781 0.00995 D13 -0.00150 -0.01615 -0.00024 -0.01052 -0.01243 A1 A2 A3 A4 A5 A1 0.25933 A2 0.11711 0.28545 A3 -0.05900 -0.02197 0.65067 A4 -0.00139 0.00032 -0.02047 0.26442 A5 -0.00548 -0.00506 0.03439 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00664 0.00003 -0.01585 0.00851 0.00609 A8 -0.06577 -0.04362 0.24348 0.02053 0.00949 A9 -0.03125 -0.05066 -0.04924 0.02017 -0.00293 A10 -0.00159 -0.00236 -0.01047 -0.00300 0.00279 A11 -0.00296 0.00846 -0.00852 0.00023 -0.00307 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00216 -0.00283 -0.00894 0.00006 0.00020 A14 0.00031 0.00063 0.00517 0.00000 -0.00012 D1 -0.02542 -0.05851 -0.09677 -0.00163 0.00135 D2 0.03619 -0.03147 -0.11324 -0.00227 -0.00090 D3 0.00182 0.00220 0.00336 -0.01415 -0.05155 D4 -0.00372 -0.00087 -0.01069 0.05061 0.01903 D5 0.00485 -0.01074 -0.03142 -0.00453 0.00415 D6 0.00026 -0.00034 -0.00731 -0.00087 0.00387 D7 -0.01654 -0.05902 -0.02092 -0.00963 0.02111 D8 0.01560 -0.04281 -0.24324 0.00337 0.00159 D9 -0.00009 -0.00019 -0.00112 -0.00028 0.00019 D10 -0.00909 -0.04297 -0.19299 0.00436 -0.00040 D11 0.00012 0.00107 0.00270 0.00090 0.00019 D12 -0.00270 -0.00031 -0.01377 0.00035 0.00012 D13 0.00230 -0.00264 -0.02246 -0.00059 0.00038 A6 A7 A8 A9 A10 A6 0.29825 A7 0.00014 6.33250 A8 0.00407 -6.35005 7.36399 A9 0.00083 -0.08441 0.51758 0.90958 A10 -0.00113 -0.03255 -0.01083 -0.00394 0.19514 A11 -0.00319 0.03425 -0.07833 0.20335 -0.00870 A12 0.00037 -0.00591 0.00368 -0.01014 -0.00653 A13 0.00066 0.01261 -0.03945 -0.05896 -0.00042 A14 -0.00080 -0.00341 -0.04223 -0.03808 -0.00185 D1 -0.00047 -0.00432 -0.17387 -0.08585 -0.00294 D2 0.00097 0.00396 -0.04835 0.07951 0.00101 D3 -0.00877 -0.00784 0.09841 0.03546 -0.00728 D4 -0.00462 0.00152 -0.08123 -0.02031 -0.00685 D5 -0.02716 -0.00039 -0.00274 -0.00262 0.00013 D6 -0.00055 -0.12860 0.12859 -0.09453 0.06627 D7 0.00323 0.14861 0.12348 0.26793 -0.07288 D8 0.00450 0.16277 -0.20893 -0.04623 0.04859 D9 0.00010 -0.10318 0.11784 -0.03112 -0.00461 D10 0.00286 -0.01515 0.21843 0.26930 -0.03434 D11 -0.00030 -0.02231 0.02460 -0.00203 -0.02617 D12 0.00068 -0.00587 -0.07401 -0.17238 -0.00172 D13 0.00086 0.01006 0.14816 0.13043 0.00724 A11 A12 A13 A14 D1 A11 0.65151 A12 0.14111 0.29825 A13 -0.00329 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26335 D1 -0.01726 -0.00098 -0.00019 0.00002 0.15278 D2 -0.03768 -0.00164 0.00204 -0.00172 0.10836 D3 0.00869 -0.00074 0.00121 0.00230 0.00187 D4 -0.00475 -0.00079 -0.00171 -0.00195 -0.00220 D5 -0.00189 0.00030 -0.00007 -0.00077 0.01693 D6 0.04365 -0.00785 0.01077 0.00252 -0.00025 D7 -0.24122 0.00510 -0.01556 -0.04244 -0.03639 D8 -0.21869 -0.02823 0.02873 -0.04088 0.05888 D9 -0.00212 0.01788 0.00028 0.00112 0.00013 D10 -0.06468 -0.03262 -0.00270 -0.05648 -0.02077 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10382 0.00454 -0.02033 -0.05184 -0.00411 D13 -0.00343 0.00881 0.05266 0.01507 0.00632 D2 D3 D4 D5 D6 D2 0.22492 D3 -0.00443 0.15177 D4 -0.00125 -0.03175 0.13655 D5 0.03699 -0.01958 -0.01550 0.09907 D6 0.00123 0.00033 -0.00213 0.00013 0.88623 D7 0.16828 -0.07170 -0.07644 -0.00519 -0.89327 D8 0.18383 -0.00921 0.00556 -0.00266 0.25363 D9 0.00001 0.00042 -0.00286 -0.00097 0.22444 D10 0.09648 0.01845 -0.01317 -0.00286 0.00557 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00249 D12 0.00148 0.00263 -0.00192 -0.00009 -0.00456 D13 0.01287 -0.00324 0.00217 -0.00043 0.00174 D7 D8 D9 D10 D11 D7 1.57802 D8 0.16994 0.94139 D9 -0.22236 -0.13995 0.26475 D10 0.26837 0.41944 0.00526 0.61959 D11 0.00167 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01706 0.05423 -0.00226 -0.02268 -0.01557 D13 0.11664 0.12838 0.00122 0.22133 -0.01947 D12 D13 D12 0.13761 D13 -0.03318 0.15357 ANGLE THETA= 145.96499 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 53 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03756 -0.00014 0.00000 -0.00021 -0.00021 2.03735 B2 2.03572 0.00009 0.00000 0.00012 0.00012 2.03584 B3 2.69741 0.00003 0.00000 -0.00001 -0.00001 2.69740 B4 2.56198 0.00005 0.00000 0.00010 0.00010 2.56208 B5 2.02521 0.00034 0.00000 0.00046 0.00046 2.02568 B6 2.03136 -0.00018 0.00000 -0.00026 -0.00026 2.03110 B7 2.03348 -0.00028 0.00000 -0.00040 -0.00040 2.03308 B8 4.76249 -0.00048 0.00000 -0.00048 -0.00048 4.76202 B9 4.03653 0.00006 0.00000 0.00005 0.00005 4.03658 B10 2.56188 0.00022 0.00000 0.00017 0.00017 2.56205 B11 2.02522 0.00035 0.00000 0.00047 0.00047 2.02569 B12 2.69745 0.00002 0.00000 -0.00005 -0.00005 2.69740 B13 2.03365 -0.00038 0.00000 -0.00052 -0.00052 2.03313 B14 2.03756 -0.00015 0.00000 -0.00021 -0.00021 2.03735 B15 2.03508 0.00041 0.00000 0.00058 0.00058 2.03566 A1 1.95937 -0.00002 0.00000 0.00003 0.00003 1.95940 A2 2.03296 -0.00004 0.00000 -0.00002 -0.00002 2.03294 A3 2.10428 -0.00004 0.00000 0.00002 0.00002 2.10430 A4 2.10722 -0.00001 0.00000 -0.00005 -0.00005 2.10717 A5 2.10519 0.00000 0.00000 0.00000 0.00000 2.10520 A6 2.05152 0.00000 0.00000 0.00002 0.00002 2.05153 A7 2.17836 -0.00097 0.00000 -0.00033 -0.00033 2.17803 A8 1.74193 0.00030 0.00000 0.00001 0.00001 1.74194 A9 1.74199 -0.00018 0.00000 -0.00005 -0.00005 1.74194 A10 1.59666 -0.00001 0.00000 0.00001 0.00001 1.59667 A11 2.10424 0.00011 0.00000 0.00007 0.00007 2.10431 A12 2.07521 -0.00002 0.00000 -0.00005 -0.00005 2.07516 A13 2.04070 0.00003 0.00000 0.00006 0.00006 2.04076 A14 2.03295 0.00002 0.00000 0.00002 0.00002 2.03297 D1 2.42029 0.00009 0.00000 0.00022 0.00022 2.42051 D2 0.69696 -0.00007 0.00000 -0.00020 -0.00020 0.69677 D3 -0.53244 -0.00001 0.00000 0.00002 0.00002 -0.53242 D4 3.01020 0.00010 0.00000 0.00019 0.00019 3.01038 D5 2.79637 0.00001 0.00000 0.00009 0.00009 2.79646 D6 1.15817 0.00002 0.00000 0.00003 0.00003 1.15820 D7 1.17201 -0.00014 0.00000 0.00001 0.00001 1.17202 D8 -0.96659 0.00007 0.00000 0.00007 0.00007 -0.96653 D9 1.15512 -0.00002 0.00000 -0.00002 -0.00002 1.15510 D10 1.17206 -0.00015 0.00000 -0.00004 -0.00004 1.17202 D11 -1.61972 -0.00008 0.00000 -0.00012 -0.00012 -1.61985 D12 -3.19981 0.00003 0.00000 0.00003 0.00003 -3.19978 D13 0.69695 -0.00008 0.00000 -0.00014 -0.00014 0.69681 Item Value Threshold Pt 7 Converged? Maximum Force 0.000968 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.000578 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in energy=-8.036006D-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 H 1 1.078120( 1) 3 3 H 1 1.077321( 2) 2 112.265( 16) 4 4 C 1 1.427401( 3) 3 116.479( 17) 2 138.685( 30) 0 5 5 C 4 1.355792( 4) 1 120.567( 18) 3 39.922( 31) 0 6 6 H 5 1.071942( 5) 4 120.732( 19) 1 -30.505( 32) 0 7 7 H 5 1.074811( 6) 4 120.619( 20) 1 172.482( 33) 0 8 8 H 4 1.075862( 7) 1 117.544( 21) 5 160.225( 34) 0 9 9 H 5 2.519951( 8) 4 124.792( 22) 1 66.360( 35) 0 10 10 C 5 2.136068( 9) 4 99.806( 23) 1 67.152( 36) 0 11 11 C 10 1.355777( 10) 5 99.806( 24) 4 -55.378( 37) 0 12 12 H 10 1.071949( 11) 5 91.482( 25) 4 66.182( 38) 0 13 13 C 11 1.427403( 12) 10 120.568( 26) 5 67.152( 39) 0 14 14 H 11 1.075886( 13) 10 118.898( 27) 5 -92.810( 40) 0 15 15 H 13 1.078118( 14) 11 116.927( 28) 10 -183.334( 41) 0 16 16 H 13 1.077225( 15) 11 116.481( 29) 10 39.924( 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 1 0 0.000000 0.000000 1.078120 3 1 0 0.996995 0.000000 -0.408191 4 6 0 -0.952588 0.843510 -0.646947 5 6 0 -0.972105 0.951815 -1.998266 6 1 0 -0.071158 0.845959 -2.569361 7 1 0 -1.760622 1.489068 -2.493057 8 1 0 -1.830622 1.120672 -0.090426 9 1 0 -1.573785 -0.913853 -3.581748 10 6 0 -1.596131 -1.025235 -2.512708 11 6 0 -0.640131 -1.742899 -1.873058 12 1 0 -2.556663 -0.868977 -2.063222 13 6 0 -0.577060 -1.759346 -0.447144 14 1 0 0.245783 -2.026726 -2.413548 15 1 0 0.171355 -2.392757 0.001189 16 1 0 -1.518224 -1.806576 0.074770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078120 0.000000 3 H 1.077321 1.789726 0.000000 4 C 1.427401 2.143546 2.137613 0.000000 5 C 2.417438 3.363791 2.704006 1.355792 0.000000 6 H 2.705979 3.744973 2.554849 2.114851 1.071942 7 H 3.395946 4.250932 3.764100 2.116078 1.074811 8 H 2.148315 2.443886 3.058153 1.075862 2.098909 9 H 4.017567 5.002629 4.185153 3.476675 2.519951 10 C 3.148404 4.061131 3.493481 2.717981 2.136068 11 C 2.637387 3.486676 2.804231 2.879321 2.717971 12 H 3.398313 4.142424 4.015313 2.740712 2.414607 13 C 1.904792 2.398900 2.361030 2.637385 3.148402 14 H 3.161209 4.044721 2.948457 3.577041 3.244598 15 H 2.398885 2.629530 2.564091 3.486654 4.060971 16 H 2.360998 2.564260 3.134213 2.804242 3.493486 6 7 8 9 10 6 H 0.000000 7 H 1.809337 0.000000 8 H 3.052261 2.431718 0.000000 9 H 2.525817 2.644652 4.049023 0.000000 10 C 2.414564 2.519754 3.244588 1.075058 0.000000 11 C 2.740575 3.476422 3.577022 2.116282 1.355777 12 H 3.061848 2.525631 2.894437 1.809415 1.071949 13 C 3.398139 4.017309 3.161197 3.396183 2.417433 14 H 2.894313 4.048801 4.428822 2.431872 2.098920 15 H 4.141958 5.002236 4.044810 4.250895 3.363600 16 H 4.015141 4.184944 2.948501 3.764328 2.703998 11 12 13 14 15 11 C 0.000000 12 H 2.114947 0.000000 13 C 1.427403 2.706158 0.000000 14 H 1.075886 3.052345 2.148327 0.000000 15 H 2.143274 3.745101 1.078118 2.443456 0.000000 16 H 2.137553 2.555085 1.077225 3.058089 1.789888 16 16 H 0.000000 Interatomic angles: H2-C1-H3=112.2652 H2-C1-C4=116.9514 H3-C1-C4=116.4791 C1-C4-C5=120.5674 C4-C5-H6=120.7318 C4-C5-H7=120.6188 H6-C5-H7=114.8792 C1-C4-H8=117.5443 C5-C4-H8=118.8976 C4-C5-H9=124.7921 H6-C5-H9= 78.041 H7-C5-H9= 84.5851 C4-C5-C10= 99.8059 H6-C5-C10= 91.4799 H7-C5-C10= 97.9006 H9-C5-C10= 24.9967 C5-C10-C11= 99.8059 C5-C10-H12= 91.4823 C11-C10-H12=120.7418 C10-C11-C13=120.5679 C10-C11-H14=118.898 C13-C11-H14=117.5434 C11-C13-H15=116.9271 C11-C13-H16=116.4805 H15-C13-H16=112.2884 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 0.919669 1.215225 0.248736 2 1 0 1.301246 2.122348 -0.191569 3 1 0 0.843110 1.282853 1.321203 4 6 0 1.412628 -0.016568 -0.277718 5 6 0 1.034054 -1.199444 0.266028 6 1 0 0.794555 -1.271503 1.308384 7 1 0 1.306367 -2.128570 -0.200650 8 1 0 1.808321 -0.007170 -1.278126 9 1 0 -1.307643 -2.128071 0.200770 10 6 0 -1.034698 -1.198889 -0.265998 11 6 0 -1.412618 -0.015794 0.277688 12 1 0 -0.795283 -1.271326 -1.308356 13 6 0 -0.918992 1.215713 -0.248814 14 1 0 -1.808319 -0.006126 1.278117 15 1 0 -1.300175 2.122809 0.191883 16 1 0 -0.842436 1.283291 -1.321188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5861804 4.0283379 2.4678339 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 231.7242419349 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) = -231.626399631 A.U. after 8 cycles Convg = 0.6964D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003929634 -0.026771125 -0.004196962 2 1 0.000100658 -0.000026517 -0.000293297 3 1 0.000104532 0.000435811 0.000328677 4 6 -0.003399773 0.002143844 -0.005172859 5 6 0.006572065 0.024348819 0.009709522 6 1 -0.000329801 -0.001027209 -0.000010823 7 1 0.000054297 0.000539157 0.000132884 8 1 0.000013712 0.000276059 -0.000135861 9 1 -0.000087188 -0.000519786 -0.000045270 10 6 -0.004634872 -0.025983908 -0.005912523 11 6 -0.001967598 0.002404739 -0.005780379 12 1 0.000518677 0.000873920 0.000388752 13 6 0.007484118 0.023842617 0.011177764 14 1 -0.000199371 -0.000127100 -0.000200509 15 1 -0.000290028 0.000161400 0.000011757 16 1 -0.000009794 -0.000570721 -0.000000872 ------------------------------------------------------------------- Cartesian Forces: Max 0.026771125 RMS 0.007972690 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000293( 1) 3 H 1 -0.000028( 2) 2 -0.000205( 16) 4 C 1 0.011207( 3) 3 -0.000228( 17) 2 0.000050( 30) 0 5 C 4 -0.007629( 4) 1 -0.023916( 18) 3 0.000925( 31) 0 6 H 5 -0.000170( 5) 4 0.000048( 19) 1 0.001855( 32) 0 7 H 5 0.000168( 6) 4 -0.000415( 20) 1 0.000858( 33) 0 8 H 4 -0.000010( 7) 1 0.000505( 21) 5 0.000327( 34) 0 9 H 5 0.000434( 8) 4 -0.001408( 22) 1 -0.000246( 35) 0 10 C 5 -0.000743( 9) 4 -0.102154( 23) 1 -0.054946( 36) 0 11 C 10 -0.007615( 10) 5 -0.104048( 24) 4 0.002052( 37) 0 12 H 10 -0.000174( 11) 5 -0.002127( 25) 4 -0.000459( 38) 0 13 C 11 0.011224( 12) 10 -0.024317( 26) 5 -0.052030( 39) 0 14 H 11 -0.000030( 13) 10 -0.000356( 27) 5 -0.000452( 40) 0 15 H 13 -0.000291( 14) 11 0.000295( 28) 10 -0.000122( 41) 0 16 H 13 0.000033( 15) 11 -0.000022( 29) 10 0.001038( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.104048137 RMS 0.026066684 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) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39246 B2 0.00319 0.39489 B3 0.00418 0.00336 0.47972 B4 0.00133 0.00242 0.09430 0.51121 B5 0.00039 0.00024 0.00150 0.00641 0.39489 B6 -0.00008 0.00015 0.00094 0.00305 0.00326 B7 0.00064 0.00001 0.00707 0.00490 0.00014 B8 -0.00152 0.00120 0.00606 -0.00708 0.00291 B9 0.00232 0.00003 -0.00948 0.03415 -0.00232 B10 -0.00094 0.00262 0.02711 -0.08450 0.00172 B11 0.00033 -0.00025 0.00094 0.00083 -0.00052 B12 -0.00153 -0.00064 -0.07236 0.02711 0.00088 B13 -0.00066 0.00077 0.00079 -0.00180 0.00093 B14 0.00032 0.00086 -0.00155 -0.00066 0.00038 B15 0.00153 -0.00099 -0.00152 0.00424 -0.00110 A1 0.00259 0.02124 -0.02941 -0.02212 -0.00110 A2 -0.01795 0.02006 0.01307 -0.01411 0.00164 A3 0.01081 -0.00354 0.13957 0.08148 -0.00677 A4 -0.00062 0.00214 -0.00632 0.04424 0.00184 A5 0.00164 0.00010 0.00723 0.04090 -0.01817 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00125 0.00078 -0.00725 -0.02383 -0.01409 A8 0.00463 0.00889 0.20231 -0.00985 0.01511 A9 0.00336 0.01001 0.14555 -0.19887 -0.00276 A10 0.00007 0.00020 0.01615 -0.02031 -0.00039 A11 0.00169 0.00199 -0.00909 -0.08511 0.00089 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00060 0.00005 0.01185 -0.00018 0.00012 A14 -0.00035 0.00065 0.00305 -0.00338 0.00005 D1 0.00805 -0.00027 0.02348 -0.03530 -0.00090 D2 -0.00262 -0.00249 -0.01158 -0.02859 -0.00307 D3 0.00025 0.00111 -0.01575 0.02661 0.01199 D4 -0.00038 0.00164 0.01154 -0.01675 -0.00935 D5 -0.00038 0.00044 -0.00231 0.00988 0.00189 D6 0.00066 -0.00023 0.00338 -0.00532 -0.00163 D7 0.00105 0.00083 0.14959 -0.03836 -0.00408 D8 -0.00321 -0.00019 0.04178 -0.03922 -0.00578 D9 0.00010 -0.00016 -0.00014 -0.00179 0.00043 D10 0.00018 0.00606 0.09151 -0.13572 -0.00244 D11 0.00009 -0.00095 0.00095 0.00037 -0.00099 D12 -0.00040 0.00003 0.03668 0.00381 0.00012 D13 0.00004 -0.00002 -0.01313 0.00183 -0.00033 B6 B7 B8 B9 B10 B6 0.39255 B7 0.00075 0.38810 B8 -0.00091 -0.00269 0.14902 B9 0.00224 0.00256 -0.05692 0.18538 B10 -0.00137 -0.00169 -0.01399 0.04391 0.51298 B11 0.00088 0.00069 0.00208 -0.00014 0.00613 B12 0.00009 0.00058 0.00618 -0.00925 0.09397 B13 -0.00052 -0.00090 -0.00267 0.00302 0.00433 B14 -0.00022 -0.00050 -0.00169 0.00263 0.00146 B15 0.00070 0.00166 0.00563 -0.00403 0.00417 A1 -0.00131 0.00164 -0.00111 -0.00253 -0.00111 A2 -0.00197 0.00685 -0.00108 -0.00522 -0.00298 A3 0.00691 -0.02457 -0.00407 0.04558 -0.08365 A4 -0.01821 0.00529 -0.00113 -0.00494 0.00237 A5 0.00243 -0.00205 -0.00130 -0.00443 -0.00091 A6 0.00132 0.00121 0.00044 -0.00078 0.00023 A7 0.00691 0.00809 0.77021 -0.12351 0.01594 A8 -0.00998 -0.01086 -0.78212 0.44687 -0.19767 A9 0.00006 -0.00287 -0.00807 0.34299 -0.08098 A10 0.00009 0.00113 0.00108 0.03400 -0.04251 A11 -0.00041 -0.00098 -0.00737 0.05312 0.11850 A12 -0.00027 -0.00004 -0.00128 0.00028 0.03897 A13 -0.00021 -0.00012 -0.00095 -0.00419 -0.00499 A14 -0.00009 -0.00047 -0.00124 -0.00597 -0.00570 D1 0.00088 -0.00116 -0.00209 -0.01477 0.00403 D2 0.00020 -0.00030 0.00049 0.01850 0.00543 D3 0.01059 0.00080 0.00406 -0.03789 0.01768 D4 -0.00793 -0.00038 -0.00296 0.01788 -0.00847 D5 -0.00083 0.00618 -0.00019 -0.00165 -0.00060 D6 0.00008 0.00186 -0.03174 0.01348 0.05767 D7 -0.00190 -0.00155 0.02369 0.14501 -0.20212 D8 0.00136 0.00242 0.00109 -0.00154 -0.04097 D9 -0.00016 0.00024 -0.00074 -0.00499 0.03457 D10 -0.00024 0.00112 0.00430 0.12408 -0.03560 D11 0.00002 0.00007 0.00806 -0.00759 0.00178 D12 -0.00030 -0.00062 -0.00159 -0.01379 -0.03749 D13 0.00013 0.00115 0.00106 0.03314 0.00887 B11 B12 B13 B14 B15 B11 0.39496 B12 0.00186 0.47907 B13 0.00014 0.00702 0.38769 B14 0.00030 0.00407 0.00055 0.39249 B15 -0.00031 0.00269 0.00137 0.00377 0.39262 A1 -0.00023 0.01438 -0.00041 0.00011 0.00027 A2 -0.00024 0.00522 -0.00052 0.00001 0.00081 A3 0.00063 -0.01078 -0.00155 0.00150 0.00390 A4 0.00046 -0.00367 -0.00017 -0.00002 0.00004 A5 -0.00002 -0.00083 0.00000 -0.00018 0.00037 A6 -0.00002 -0.00138 -0.00003 -0.00026 0.00045 A7 0.00081 -0.00418 0.01480 0.00274 -0.00730 A8 -0.00490 0.13664 -0.01882 0.00084 0.02007 A9 -0.00538 0.20830 -0.00479 0.00533 0.01280 A10 -0.01383 0.01868 -0.00219 0.00003 -0.00193 A11 -0.00297 0.10211 -0.02465 0.01239 -0.00667 A12 0.00485 -0.03828 0.00118 0.00131 -0.00430 A13 0.00009 0.04081 -0.00222 0.00235 -0.01758 A14 0.00219 0.04505 0.00502 -0.01832 0.00255 D1 0.00018 0.03775 -0.00078 -0.00061 0.00064 D2 -0.00034 0.02333 0.00076 -0.00031 -0.00025 D3 0.00019 -0.01444 -0.00084 -0.00001 -0.00037 D4 -0.00008 0.01017 0.00022 0.00017 0.00055 D5 0.00099 -0.00060 -0.00005 0.00000 0.00094 D6 -0.03941 0.01880 -0.00189 0.00319 -0.00060 D7 0.03630 0.07782 0.00320 -0.00320 0.00618 D8 -0.02309 0.05180 -0.00418 -0.00121 -0.00248 D9 -0.00228 -0.00157 0.00495 -0.00056 0.00145 D10 -0.00315 0.15894 0.00729 0.00091 0.00521 D11 -0.00049 -0.00982 -0.00612 0.00083 -0.00196 D12 -0.00142 0.00493 -0.00012 0.00786 0.00982 D13 -0.00141 -0.01615 -0.00038 -0.01058 -0.01227 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05904 -0.02200 0.65076 A4 -0.00139 0.00032 -0.02048 0.26442 A5 -0.00548 -0.00505 0.03437 0.09145 0.26285 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00805 0.00199 -0.02311 0.00952 0.00586 A8 -0.06717 -0.04554 0.25054 0.01956 0.00968 A9 -0.03126 -0.05062 -0.04940 0.02021 -0.00298 A10 -0.00158 -0.00235 -0.01048 -0.00300 0.00279 A11 -0.00299 0.00844 -0.00845 0.00022 -0.00308 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00216 -0.00283 -0.00895 0.00006 0.00020 A14 0.00031 0.00063 0.00518 0.00000 -0.00011 D1 -0.02544 -0.05853 -0.09672 -0.00164 0.00134 D2 0.03620 -0.03146 -0.11329 -0.00226 -0.00090 D3 0.00179 0.00218 0.00340 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01068 0.05061 0.01905 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00039 -0.00710 -0.00090 0.00389 D7 -0.01648 -0.05890 -0.02138 -0.00956 0.02107 D8 0.01563 -0.04275 -0.24344 0.00340 0.00158 D9 -0.00009 -0.00021 -0.00105 -0.00029 0.00020 D10 -0.00905 -0.04291 -0.19322 0.00439 -0.00041 D11 0.00012 0.00107 0.00270 0.00090 0.00019 D12 -0.00270 -0.00031 -0.01376 0.00034 0.00013 D13 0.00230 -0.00263 -0.02252 -0.00057 0.00037 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00007 6.50006 A8 0.00427 -6.52189 7.53955 A9 0.00082 -0.09249 0.52499 0.90880 A10 -0.00113 -0.03092 -0.01239 -0.00387 0.19514 A11 -0.00318 0.02971 -0.07388 0.20329 -0.00871 A12 0.00037 -0.00587 0.00364 -0.01013 -0.00653 A13 0.00066 0.01296 -0.03980 -0.05896 -0.00042 A14 -0.00080 -0.00197 -0.04358 -0.03798 -0.00186 D1 -0.00047 -0.00710 -0.17114 -0.08588 -0.00295 D2 0.00097 0.00484 -0.04929 0.07942 0.00102 D3 -0.00877 -0.01298 0.10337 0.03530 -0.00728 D4 -0.00461 0.00643 -0.08590 -0.02005 -0.00687 D5 -0.02716 -0.00069 -0.00244 -0.00262 0.00013 D6 -0.00054 -0.12953 0.12983 -0.09411 0.06621 D7 0.00321 0.15056 0.12084 0.26699 -0.07276 D8 0.00450 0.16503 -0.21142 -0.04658 0.04864 D9 0.00010 -0.10293 0.11770 -0.03097 -0.00463 D10 0.00286 -0.01062 0.21374 0.26901 -0.03429 D11 -0.00030 -0.02251 0.02479 -0.00205 -0.02617 D12 0.00068 -0.00501 -0.07480 -0.17230 -0.00172 D13 0.00085 0.00964 0.14846 0.13027 0.00725 A11 A12 A13 A14 D1 A11 0.65156 A12 0.14111 0.29825 A13 -0.00329 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01723 -0.00098 -0.00019 0.00002 0.15280 D2 -0.03771 -0.00164 0.00204 -0.00171 0.10834 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00477 -0.00079 -0.00171 -0.00199 -0.00221 D5 -0.00189 0.00030 -0.00007 -0.00077 0.01693 D6 0.04377 -0.00785 0.01076 0.00246 -0.00018 D7 -0.24148 0.00510 -0.01554 -0.04230 -0.03654 D8 -0.21881 -0.02823 0.02873 -0.04083 0.05880 D9 -0.00209 0.01788 0.00027 0.00110 0.00015 D10 -0.06482 -0.03262 -0.00269 -0.05643 -0.02086 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10381 0.00454 -0.02033 -0.05185 -0.00411 D13 -0.00346 0.00881 0.05266 0.01509 0.00630 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13648 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00124 0.00049 -0.00232 0.00014 0.88611 D7 0.16826 -0.07206 -0.07603 -0.00521 -0.89301 D8 0.18383 -0.00936 0.00572 -0.00267 0.25369 D9 0.00002 0.00047 -0.00293 -0.00097 0.22439 D10 0.09651 0.01829 -0.01301 -0.00286 0.00557 D11 0.00006 -0.00048 -0.00006 -0.00177 0.00250 D12 0.00149 0.00264 -0.00194 -0.00009 -0.00461 D13 0.01287 -0.00329 0.00223 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57743 D8 0.16980 0.94138 D9 -0.22223 -0.13992 0.26473 D10 0.26837 0.41949 0.00527 0.61971 D11 0.00164 -0.00025 0.00325 -0.05807 0.09907 D12 -0.01696 0.05426 -0.00227 -0.02265 -0.01557 D13 0.11650 0.12834 0.00125 0.22131 -0.01948 D12 D13 D12 0.13760 D13 -0.03316 0.15354 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 145.39434 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 53 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 B2 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 B3 2.69740 0.00000 0.00000 0.00000 0.00000 2.69740 B4 2.56208 0.00000 0.00000 0.00000 0.00000 2.56208 B5 2.02568 0.00000 0.00000 0.00000 0.00000 2.02568 B6 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 B7 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 B8 4.76202 0.00000 0.00000 -0.00002 -0.00002 4.76200 B9 4.03658 0.00000 -0.00001 0.00000 -0.00001 4.03658 B10 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 B11 2.02569 0.00000 0.00000 0.00000 0.00000 2.02569 B12 2.69740 0.00000 0.00000 0.00000 0.00000 2.69740 B13 2.03313 0.00000 0.00000 0.00000 0.00000 2.03313 B14 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 B15 2.03566 0.00000 0.00000 0.00001 0.00000 2.03566 A1 1.95940 0.00000 0.00000 0.00000 0.00000 1.95940 A2 2.03294 0.00000 0.00000 0.00000 0.00000 2.03295 A3 2.10430 0.00000 0.00000 0.00000 0.00000 2.10430 A4 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A5 2.10520 0.00000 0.00000 0.00000 0.00000 2.10519 A6 2.05153 0.00000 0.00000 0.00000 0.00000 2.05153 A7 2.17803 0.00001 0.00000 0.00000 0.00001 2.17804 A8 1.74194 -0.00001 0.00000 0.00000 0.00000 1.74194 A9 1.74194 0.00000 0.00000 0.00000 0.00000 1.74194 A10 1.59667 0.00000 0.00000 0.00000 0.00000 1.59667 A11 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A12 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A13 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 A14 2.03297 0.00000 0.00000 0.00000 0.00000 2.03297 D1 2.42051 0.00000 0.00000 0.00000 0.00000 2.42051 D2 0.69677 0.00000 0.00000 0.00000 0.00000 0.69677 D3 -0.53242 0.00000 0.00000 -0.00001 -0.00001 -0.53243 D4 3.01038 0.00000 0.00000 0.00000 0.00001 3.01039 D5 2.79646 0.00000 0.00000 0.00000 0.00000 2.79646 D6 1.15820 0.00000 0.00000 0.00000 0.00000 1.15820 D7 1.17202 0.00000 0.00000 0.00000 0.00000 1.17202 D8 -0.96653 0.00000 0.00000 0.00000 0.00000 -0.96653 D9 1.15510 0.00000 0.00000 0.00000 0.00000 1.15510 D10 1.17202 0.00000 0.00000 0.00000 0.00000 1.17202 D11 -1.61985 0.00000 0.00000 0.00000 0.00000 -1.61985 D12 -3.19978 0.00000 0.00000 0.00000 0.00000 -3.19977 D13 0.69681 0.00000 0.00000 0.00000 0.00000 0.69681 Item Value Threshold Pt 7 Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in energy=-8.197611D-11 Optimization completed. -- Optimized point # 7 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0781 -DE/DX = -0.0003 ! ! B2 1.0773 -DE/DX = 0.0 ! ! B3 1.4274 -DE/DX = 0.0112 ! ! B4 1.3558 -DE/DX = -0.0076 ! ! B5 1.0719 -DE/DX = -0.0002 ! ! B6 1.0748 -DE/DX = 0.0002 ! ! B7 1.0759 -DE/DX = 0.0 ! ! B8 2.5199 -DE/DX = 0.0004 ! ! B9 2.1361 -DE/DX = -0.0007 ! ! B10 1.3558 -DE/DX = -0.0076 ! ! B11 1.0719 -DE/DX = -0.0002 ! ! B12 1.4274 -DE/DX = 0.0112 ! ! B13 1.0759 -DE/DX = 0.0 ! ! B14 1.0781 -DE/DX = -0.0003 ! ! B15 1.0772 -DE/DX = 0.0 ! ! A1 112.2653 -DE/DX = -0.0002 ! ! A2 116.4792 -DE/DX = -0.0002 ! ! A3 120.5674 -DE/DX = -0.0239 ! ! A4 120.7318 -DE/DX = 0.0 ! ! A5 120.6187 -DE/DX = -0.0004 ! ! A6 117.5443 -DE/DX = 0.0005 ! ! A7 124.7925 -DE/DX = -0.0014 ! ! A8 99.806 -DE/DX = -0.1022 ! ! A9 99.806 -DE/DX = -0.104 ! ! A10 91.4826 -DE/DX = -0.0021 ! ! A11 120.5679 -DE/DX = -0.0243 ! ! A12 118.898 -DE/DX = -0.0004 ! ! A13 116.9272 -DE/DX = 0.0003 ! ! A14 116.4807 -DE/DX = 0.0 ! ! D1 138.6851 -DE/DX = 0.0 ! ! D2 39.9218 -DE/DX = 0.0009 ! ! D3 -30.5058 -DE/DX = 0.0019 ! ! D4 172.4826 -DE/DX = 0.0009 ! ! D5 160.2251 -DE/DX = 0.0003 ! ! D6 66.3598 -DE/DX = -0.0002 ! ! D7 67.1519 -DE/DX = -0.0549 ! ! D8 -55.378 -DE/DX = 0.0021 ! ! D9 66.1824 -DE/DX = -0.0005 ! ! D10 67.1521 -DE/DX = -0.052 ! ! D11 -92.8104 -DE/DX = -0.0005 ! ! D12 -183.3336 -DE/DX = -0.0001 ! ! D13 39.9242 -DE/DX = 0.001 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.40768 NET REACTION COORDINATE UP TO THIS POINT = 0.69703 # 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 H 1 1.078311( 1) 3 3 H 1 1.077792( 2) 2 112.052( 16) 4 4 C 1 1.432117( 3) 3 116.170( 17) 2 137.595( 30) 0 5 5 C 4 1.352170( 4) 1 120.584( 18) 3 40.352( 31) 0 6 6 H 5 1.071950( 5) 4 120.919( 19) 1 -29.801( 32) 0 7 7 H 5 1.074570( 6) 4 120.790( 20) 1 171.871( 33) 0 8 8 H 4 1.075648( 7) 1 117.478( 21) 5 160.335( 34) 0 9 9 H 5 2.528406( 8) 4 124.427( 22) 1 66.249( 35) 0 10 10 C 5 2.150785( 9) 4 99.533( 23) 1 67.001( 36) 0 11 11 C 10 1.352184( 10) 5 99.530( 24) 4 -55.423( 37) 0 12 12 H 10 1.071958( 11) 5 90.866( 25) 4 66.149( 38) 0 13 13 C 11 1.432099( 12) 10 120.588( 26) 5 66.999( 39) 0 14 14 H 11 1.075608( 13) 10 118.976( 27) 5 -93.046( 40) 0 15 15 H 13 1.078307( 14) 11 116.655( 28) 10 -184.021( 41) 0 16 16 H 13 1.077931( 15) 11 116.174( 29) 10 40.358( 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 1 0 0.000000 0.000000 1.078311 3 1 0 0.998942 0.000000 -0.404660 4 6 0 -0.941740 0.866769 -0.642491 5 6 0 -0.955536 0.990468 -1.988921 6 1 0 -0.058245 0.868173 -2.562496 7 1 0 -1.738820 1.535258 -2.483261 8 1 0 -1.816223 1.150555 -0.084133 9 1 0 -1.578918 -0.865658 -3.588617 10 6 0 -1.604916 -0.989460 -2.521897 11 6 0 -0.657257 -1.714660 -1.885948 12 1 0 -2.561012 -0.815250 -2.069541 13 6 0 -0.593508 -1.735652 -0.455423 14 1 0 0.225875 -2.006104 -2.426384 15 1 0 0.143858 -2.386648 -0.013563 16 1 0 -1.537925 -1.783953 0.061953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078311 0.000000 3 H 1.077792 1.788041 0.000000 4 C 1.432117 2.144604 2.138714 0.000000 5 C 2.418653 3.361843 2.703866 1.352170 0.000000 6 H 2.706197 3.743340 2.554922 2.113524 1.071950 7 H 3.398102 4.250330 3.764696 2.114390 1.074570 8 H 2.151632 2.444119 3.058050 1.075648 2.096337 9 H 4.015036 5.002256 4.187160 3.476630 2.528406 10 C 3.148770 4.064024 3.498829 2.723520 2.150785 11 C 2.632270 3.486959 2.806647 2.879391 2.723470 12 H 3.392111 4.139129 4.013693 2.736366 2.417575 13 C 1.890013 2.391041 2.356048 2.632272 3.148715 14 H 3.156393 4.044548 2.951178 3.577569 3.250623 15 H 2.391019 2.628493 2.565193 3.486947 4.063942 16 H 2.356171 2.565285 3.136226 2.806779 3.498953 6 7 8 9 10 6 H 0.000000 7 H 1.809865 0.000000 8 H 3.051641 2.431009 0.000000 9 H 2.524191 2.647976 4.050042 0.000000 10 C 2.417570 2.528562 3.250694 1.074195 0.000000 11 C 2.736340 3.476855 3.577597 2.114082 1.352184 12 H 3.056266 2.524292 2.891530 1.809597 1.071958 13 C 3.392074 4.015310 3.156435 3.397768 2.418691 14 H 2.891491 4.050247 4.429538 2.430777 2.096302 15 H 4.139054 5.002523 4.044590 4.249986 3.361858 16 H 4.013846 4.187557 2.951293 3.764519 2.704069 11 12 13 14 15 11 C 0.000000 12 H 2.113510 0.000000 13 C 1.432099 2.706213 0.000000 14 H 1.075608 3.051591 2.151563 0.000000 15 H 2.144571 3.743349 1.078307 2.444023 0.000000 16 H 2.138854 2.555065 1.077931 3.058131 1.788111 16 16 H 0.000000 Interatomic angles: H2-C1-H3=112.0523 H2-C1-C4=116.6559 H3-C1-C4=116.1701 C1-C4-C5=120.5841 C4-C5-H6=120.9192 C4-C5-H7=120.7904 H6-C5-H7=114.9511 C1-C4-H8=117.4778 C5-C4-H8=118.9769 C4-C5-H9=124.4274 H6-C5-H9= 77.5311 H7-C5-H9= 84.3417 C4-C5-C10= 99.5332 H6-C5-C10= 90.866 H7-C5-C10= 97.6214 H9-C5-C10= 24.9037 C5-C10-C11= 99.5301 C5-C10-H12= 90.8661 C11-C10-H12=120.9158 C10-C11-C13=120.5875 C10-C11-H14=118.9755 C13-C11-H14=117.4758 C11-C13-H15=116.6546 C11-C13-H16=116.174 H15-C13-H16=112.0484 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 -0.911951 1.216610 -0.247704 2 1 0 -1.300290 2.121948 0.190830 3 1 0 -0.844370 1.283652 -1.321283 4 6 0 -1.412650 -0.017945 0.277780 5 6 0 -1.041665 -1.198483 -0.267256 6 1 0 -0.791612 -1.270686 -1.307129 7 1 0 -1.308800 -2.128363 0.200358 8 1 0 -1.809132 -0.007291 1.277634 9 1 0 1.308693 -2.128088 -0.200278 10 6 0 1.041651 -1.198559 0.267224 11 6 0 1.412638 -0.017986 -0.277769 12 1 0 0.791593 -1.270742 1.307106 13 6 0 0.911981 1.216574 0.247695 14 1 0 1.809108 -0.007317 -1.277585 15 1 0 1.300340 2.121879 -0.190879 16 1 0 0.844443 1.283736 1.321409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5854578 4.0269605 2.4669710 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 231.7237592907 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) = -231.628060778 A.U. after 13 cycles Convg = 0.4674D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004689437 -0.028511941 -0.004805394 2 1 0.000118238 -0.000105163 -0.000244057 3 1 0.000020497 0.000349890 0.000340946 4 6 -0.003397971 0.002098361 -0.005099608 5 6 0.007520814 0.026051849 0.010042361 6 1 -0.000487071 -0.001049024 0.000113083 7 1 0.000020461 0.000768706 0.000149591 8 1 -0.000087639 0.000363233 -0.000039486 9 1 -0.000132505 -0.000629737 -0.000665922 10 6 -0.005788569 -0.027624038 -0.006180987 11 6 -0.001864779 0.002530954 -0.005678570 12 1 0.000714622 0.000852792 0.000344272 13 6 0.008112563 0.025405307 0.012101609 14 1 -0.000049060 -0.000227839 -0.000312013 15 1 -0.000212023 0.000187910 0.000046089 16 1 0.000201860 -0.000461262 -0.000111913 ------------------------------------------------------------------- Cartesian Forces: Max 0.028511941 RMS 0.008509607 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000244( 1) 3 H 1 -0.000109( 2) 2 -0.000241( 16) 4 C 1 0.012003( 3) 3 -0.000226( 17) 2 0.000199( 30) 0 5 C 4 -0.007527( 4) 1 -0.025577( 18) 3 0.000866( 31) 0 6 H 5 -0.000349( 5) 4 -0.000058( 19) 1 0.001926( 32) 0 7 H 5 0.000306( 6) 4 -0.000557( 20) 1 0.001164( 33) 0 8 H 4 0.000147( 7) 1 0.000521( 21) 5 0.000419( 34) 0 9 H 5 0.000916( 8) 4 0.000514( 22) 1 -0.000315( 35) 0 10 C 5 -0.000999( 9) 4 -0.112706( 23) 1 -0.059960( 36) 0 11 C 10 -0.007534( 10) 5 -0.112507( 24) 4 0.001832( 37) 0 12 H 10 -0.000354( 11) 5 -0.002190( 25) 4 -0.000509( 38) 0 13 C 11 0.012015( 12) 10 -0.026000( 26) 5 -0.056643( 39) 0 14 H 11 0.000178( 13) 10 -0.000338( 27) 5 -0.000540( 40) 0 15 H 13 -0.000240( 14) 11 0.000322( 28) 10 -0.000005( 41) 0 16 H 13 -0.000210( 15) 11 -0.000008( 29) 10 0.000861( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.112706191 RMS 0.028416672 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39246 B2 0.00319 0.39489 B3 0.00418 0.00336 0.47972 B4 0.00133 0.00242 0.09430 0.51121 B5 0.00039 0.00024 0.00150 0.00641 0.39489 B6 -0.00008 0.00015 0.00094 0.00305 0.00326 B7 0.00064 0.00001 0.00707 0.00490 0.00014 B8 -0.00152 0.00120 0.00606 -0.00708 0.00291 B9 0.00232 0.00003 -0.00948 0.03415 -0.00232 B10 -0.00094 0.00262 0.02711 -0.08450 0.00172 B11 0.00033 -0.00025 0.00094 0.00083 -0.00052 B12 -0.00153 -0.00064 -0.07236 0.02711 0.00088 B13 -0.00066 0.00077 0.00079 -0.00180 0.00093 B14 0.00032 0.00086 -0.00155 -0.00066 0.00038 B15 0.00153 -0.00099 -0.00152 0.00424 -0.00110 A1 0.00259 0.02124 -0.02941 -0.02212 -0.00110 A2 -0.01795 0.02006 0.01307 -0.01411 0.00164 A3 0.01081 -0.00354 0.13957 0.08148 -0.00677 A4 -0.00062 0.00214 -0.00632 0.04424 0.00184 A5 0.00164 0.00010 0.00723 0.04090 -0.01817 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00125 0.00078 -0.00725 -0.02383 -0.01409 A8 0.00463 0.00889 0.20231 -0.00985 0.01511 A9 0.00336 0.01001 0.14555 -0.19887 -0.00276 A10 0.00007 0.00020 0.01615 -0.02031 -0.00039 A11 0.00169 0.00199 -0.00909 -0.08511 0.00089 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00060 0.00005 0.01185 -0.00018 0.00012 A14 -0.00035 0.00065 0.00305 -0.00338 0.00005 D1 0.00805 -0.00027 0.02348 -0.03530 -0.00090 D2 -0.00262 -0.00249 -0.01158 -0.02859 -0.00307 D3 0.00025 0.00111 -0.01575 0.02661 0.01199 D4 -0.00038 0.00164 0.01154 -0.01675 -0.00935 D5 -0.00038 0.00044 -0.00231 0.00988 0.00189 D6 0.00066 -0.00023 0.00338 -0.00532 -0.00163 D7 0.00105 0.00083 0.14959 -0.03836 -0.00408 D8 -0.00321 -0.00019 0.04178 -0.03922 -0.00578 D9 0.00010 -0.00016 -0.00014 -0.00179 0.00043 D10 0.00018 0.00606 0.09151 -0.13572 -0.00244 D11 0.00009 -0.00095 0.00095 0.00037 -0.00099 D12 -0.00040 0.00003 0.03668 0.00381 0.00012 D13 0.00004 -0.00002 -0.01313 0.00183 -0.00033 B6 B7 B8 B9 B10 B6 0.39255 B7 0.00075 0.38810 B8 -0.00091 -0.00269 0.14902 B9 0.00224 0.00256 -0.05692 0.18538 B10 -0.00137 -0.00169 -0.01399 0.04391 0.51298 B11 0.00088 0.00069 0.00208 -0.00014 0.00613 B12 0.00009 0.00058 0.00618 -0.00925 0.09397 B13 -0.00052 -0.00090 -0.00267 0.00302 0.00433 B14 -0.00022 -0.00050 -0.00169 0.00263 0.00146 B15 0.00070 0.00166 0.00563 -0.00403 0.00417 A1 -0.00131 0.00164 -0.00111 -0.00253 -0.00111 A2 -0.00197 0.00685 -0.00108 -0.00522 -0.00298 A3 0.00691 -0.02457 -0.00407 0.04558 -0.08365 A4 -0.01821 0.00529 -0.00113 -0.00494 0.00237 A5 0.00243 -0.00205 -0.00130 -0.00443 -0.00091 A6 0.00132 0.00121 0.00044 -0.00078 0.00023 A7 0.00691 0.00809 0.77021 -0.12351 0.01594 A8 -0.00998 -0.01086 -0.78212 0.44687 -0.19767 A9 0.00006 -0.00287 -0.00807 0.34299 -0.08098 A10 0.00009 0.00113 0.00108 0.03400 -0.04251 A11 -0.00041 -0.00098 -0.00737 0.05312 0.11850 A12 -0.00027 -0.00004 -0.00128 0.00028 0.03897 A13 -0.00021 -0.00012 -0.00095 -0.00419 -0.00499 A14 -0.00009 -0.00047 -0.00124 -0.00597 -0.00570 D1 0.00088 -0.00116 -0.00209 -0.01477 0.00403 D2 0.00020 -0.00030 0.00049 0.01850 0.00543 D3 0.01059 0.00080 0.00406 -0.03789 0.01768 D4 -0.00793 -0.00038 -0.00296 0.01788 -0.00847 D5 -0.00083 0.00618 -0.00019 -0.00165 -0.00060 D6 0.00008 0.00186 -0.03174 0.01348 0.05767 D7 -0.00190 -0.00155 0.02369 0.14501 -0.20212 D8 0.00136 0.00242 0.00109 -0.00154 -0.04097 D9 -0.00016 0.00024 -0.00074 -0.00499 0.03457 D10 -0.00024 0.00112 0.00430 0.12408 -0.03560 D11 0.00002 0.00007 0.00806 -0.00759 0.00178 D12 -0.00030 -0.00062 -0.00159 -0.01379 -0.03749 D13 0.00013 0.00115 0.00106 0.03314 0.00887 B11 B12 B13 B14 B15 B11 0.39496 B12 0.00186 0.47907 B13 0.00014 0.00702 0.38769 B14 0.00030 0.00407 0.00055 0.39249 B15 -0.00031 0.00269 0.00137 0.00377 0.39262 A1 -0.00023 0.01438 -0.00041 0.00011 0.00027 A2 -0.00024 0.00522 -0.00052 0.00001 0.00081 A3 0.00063 -0.01078 -0.00155 0.00150 0.00390 A4 0.00046 -0.00367 -0.00017 -0.00002 0.00004 A5 -0.00002 -0.00083 0.00000 -0.00018 0.00037 A6 -0.00002 -0.00138 -0.00003 -0.00026 0.00045 A7 0.00081 -0.00418 0.01480 0.00274 -0.00730 A8 -0.00490 0.13664 -0.01882 0.00084 0.02007 A9 -0.00538 0.20830 -0.00479 0.00533 0.01280 A10 -0.01383 0.01868 -0.00219 0.00003 -0.00193 A11 -0.00297 0.10211 -0.02465 0.01239 -0.00667 A12 0.00485 -0.03828 0.00118 0.00131 -0.00430 A13 0.00009 0.04081 -0.00222 0.00235 -0.01758 A14 0.00219 0.04505 0.00502 -0.01832 0.00255 D1 0.00018 0.03775 -0.00078 -0.00061 0.00064 D2 -0.00034 0.02333 0.00076 -0.00031 -0.00025 D3 0.00019 -0.01444 -0.00084 -0.00001 -0.00037 D4 -0.00008 0.01017 0.00022 0.00017 0.00055 D5 0.00099 -0.00060 -0.00005 0.00000 0.00094 D6 -0.03941 0.01880 -0.00189 0.00319 -0.00060 D7 0.03630 0.07782 0.00320 -0.00320 0.00618 D8 -0.02309 0.05180 -0.00418 -0.00121 -0.00248 D9 -0.00228 -0.00157 0.00495 -0.00056 0.00145 D10 -0.00315 0.15894 0.00729 0.00091 0.00521 D11 -0.00049 -0.00982 -0.00612 0.00083 -0.00196 D12 -0.00142 0.00493 -0.00012 0.00786 0.00982 D13 -0.00141 -0.01615 -0.00038 -0.01058 -0.01227 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05904 -0.02200 0.65076 A4 -0.00139 0.00032 -0.02048 0.26442 A5 -0.00548 -0.00505 0.03437 0.09145 0.26285 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00805 0.00199 -0.02311 0.00952 0.00586 A8 -0.06717 -0.04554 0.25054 0.01956 0.00968 A9 -0.03126 -0.05062 -0.04940 0.02021 -0.00298 A10 -0.00158 -0.00235 -0.01048 -0.00300 0.00279 A11 -0.00299 0.00844 -0.00845 0.00022 -0.00308 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00216 -0.00283 -0.00895 0.00006 0.00020 A14 0.00031 0.00063 0.00518 0.00000 -0.00011 D1 -0.02544 -0.05853 -0.09672 -0.00164 0.00134 D2 0.03620 -0.03146 -0.11329 -0.00226 -0.00090 D3 0.00179 0.00218 0.00340 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01068 0.05061 0.01905 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00039 -0.00710 -0.00090 0.00389 D7 -0.01648 -0.05890 -0.02138 -0.00956 0.02107 D8 0.01563 -0.04275 -0.24344 0.00340 0.00158 D9 -0.00009 -0.00021 -0.00105 -0.00029 0.00020 D10 -0.00905 -0.04291 -0.19322 0.00439 -0.00041 D11 0.00012 0.00107 0.00270 0.00090 0.00019 D12 -0.00270 -0.00031 -0.01376 0.00034 0.00013 D13 0.00230 -0.00263 -0.02252 -0.00057 0.00037 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00007 6.50006 A8 0.00427 -6.52189 7.53955 A9 0.00082 -0.09249 0.52499 0.90880 A10 -0.00113 -0.03092 -0.01239 -0.00387 0.19514 A11 -0.00318 0.02971 -0.07388 0.20329 -0.00871 A12 0.00037 -0.00587 0.00364 -0.01013 -0.00653 A13 0.00066 0.01296 -0.03980 -0.05896 -0.00042 A14 -0.00080 -0.00197 -0.04358 -0.03798 -0.00186 D1 -0.00047 -0.00710 -0.17114 -0.08588 -0.00295 D2 0.00097 0.00484 -0.04929 0.07942 0.00102 D3 -0.00877 -0.01298 0.10337 0.03530 -0.00728 D4 -0.00461 0.00643 -0.08590 -0.02005 -0.00687 D5 -0.02716 -0.00069 -0.00244 -0.00262 0.00013 D6 -0.00054 -0.12953 0.12983 -0.09411 0.06621 D7 0.00321 0.15056 0.12084 0.26699 -0.07276 D8 0.00450 0.16503 -0.21142 -0.04658 0.04864 D9 0.00010 -0.10293 0.11770 -0.03097 -0.00463 D10 0.00286 -0.01062 0.21374 0.26901 -0.03429 D11 -0.00030 -0.02251 0.02479 -0.00205 -0.02617 D12 0.00068 -0.00501 -0.07480 -0.17230 -0.00172 D13 0.00085 0.00964 0.14846 0.13027 0.00725 A11 A12 A13 A14 D1 A11 0.65156 A12 0.14111 0.29825 A13 -0.00329 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01723 -0.00098 -0.00019 0.00002 0.15280 D2 -0.03771 -0.00164 0.00204 -0.00171 0.10834 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00477 -0.00079 -0.00171 -0.00199 -0.00221 D5 -0.00189 0.00030 -0.00007 -0.00077 0.01693 D6 0.04377 -0.00785 0.01076 0.00246 -0.00018 D7 -0.24148 0.00510 -0.01554 -0.04230 -0.03654 D8 -0.21881 -0.02823 0.02873 -0.04083 0.05880 D9 -0.00209 0.01788 0.00027 0.00110 0.00015 D10 -0.06482 -0.03262 -0.00269 -0.05643 -0.02086 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10381 0.00454 -0.02033 -0.05185 -0.00411 D13 -0.00346 0.00881 0.05266 0.01509 0.00630 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13648 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00124 0.00049 -0.00232 0.00014 0.88611 D7 0.16826 -0.07206 -0.07603 -0.00521 -0.89301 D8 0.18383 -0.00936 0.00572 -0.00267 0.25369 D9 0.00002 0.00047 -0.00293 -0.00097 0.22439 D10 0.09651 0.01829 -0.01301 -0.00286 0.00557 D11 0.00006 -0.00048 -0.00006 -0.00177 0.00250 D12 0.00149 0.00264 -0.00194 -0.00009 -0.00461 D13 0.01287 -0.00329 0.00223 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57743 D8 0.16980 0.94138 D9 -0.22223 -0.13992 0.26473 D10 0.26837 0.41949 0.00527 0.61971 D11 0.00164 -0.00025 0.00325 -0.05807 0.09907 D12 -0.01696 0.05426 -0.00227 -0.02265 -0.01557 D13 0.11650 0.12834 0.00125 0.22131 -0.01948 D12 D13 D12 0.13760 D13 -0.03316 0.15354 ANGLE THETA= 144.67616 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 2.03771 0.00010 0.00000 0.00012 0.00012 2.03784 B2 2.03673 -0.00005 0.00000 -0.00007 -0.00007 2.03666 B3 2.70631 -0.00004 0.00000 -0.00010 -0.00010 2.70621 B4 2.55523 0.00027 0.00000 0.00023 0.00023 2.55546 B5 2.02569 -0.00016 0.00000 -0.00023 -0.00023 2.02546 B6 2.03064 0.00012 0.00000 0.00016 0.00016 2.03081 B7 2.03268 0.00016 0.00000 0.00021 0.00021 2.03289 B8 4.77800 0.00044 0.00000 0.00077 0.00077 4.77877 B9 4.06439 0.00004 0.00000 0.00006 0.00006 4.06445 B10 2.55526 0.00017 0.00000 0.00020 0.00020 2.55546 B11 2.02571 -0.00018 0.00000 -0.00024 -0.00024 2.02547 B12 2.70628 -0.00006 0.00000 -0.00008 -0.00008 2.70619 B13 2.03261 0.00021 0.00000 0.00028 0.00028 2.03289 B14 2.03770 0.00010 0.00000 0.00013 0.00013 2.03784 B15 2.03699 -0.00022 0.00000 -0.00032 -0.00032 2.03668 A1 1.95568 -0.00008 0.00000 -0.00005 -0.00005 1.95564 A2 2.02755 -0.00004 0.00000 0.00003 0.00003 2.02758 A3 2.10459 0.00004 0.00000 0.00002 0.00002 2.10461 A4 2.11044 -0.00013 0.00000 -0.00016 -0.00016 2.11027 A5 2.10819 -0.00010 0.00000 -0.00013 -0.00013 2.10806 A6 2.05037 0.00002 0.00000 0.00006 0.00006 2.05043 A7 2.17167 0.00037 0.00000 0.00003 0.00003 2.17170 A8 1.73718 -0.00028 0.00000 -0.00007 -0.00007 1.73711 A9 1.73713 -0.00006 0.00000 -0.00005 -0.00005 1.73708 A10 1.58591 0.00006 0.00000 0.00009 0.00009 1.58600 A11 2.10465 -0.00001 0.00000 0.00000 0.00000 2.10465 A12 2.07651 0.00000 0.00000 -0.00002 -0.00002 2.07649 A13 2.03601 -0.00004 0.00000 -0.00004 -0.00004 2.03597 A14 2.02762 -0.00002 0.00000 0.00001 0.00001 2.02763 D1 2.40149 0.00013 0.00000 0.00032 0.00032 2.40180 D2 0.70428 -0.00012 0.00000 -0.00025 -0.00025 0.70403 D3 -0.52013 0.00001 0.00000 0.00006 0.00006 -0.52007 D4 2.99972 0.00010 0.00000 0.00018 0.00018 2.99990 D5 2.79837 0.00005 0.00000 0.00011 0.00011 2.79848 D6 1.15627 -0.00003 0.00000 0.00002 0.00002 1.15629 D7 1.16940 -0.00004 0.00000 0.00006 0.00006 1.16945 D8 -0.96732 -0.00007 0.00000 -0.00001 -0.00001 -0.96733 D9 1.15451 0.00001 0.00000 -0.00002 -0.00002 1.15450 D10 1.16936 0.00001 0.00000 0.00008 0.00008 1.16944 D11 -1.62395 -0.00002 0.00000 -0.00006 -0.00006 -1.62401 D12 -3.21178 0.00006 0.00000 0.00009 0.00009 -3.21168 D13 0.70438 -0.00016 0.00000 -0.00027 -0.00027 0.70411 Item Value Threshold Pt 8 Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.000771 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in energy=-2.463171D-07 Optimization completed. -- Optimized point # 8 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0784 -DE/DX = -0.0002 ! ! B2 1.0778 -DE/DX = -0.0001 ! ! B3 1.4321 -DE/DX = 0.012 ! ! B4 1.3523 -DE/DX = -0.0075 ! ! B5 1.0718 -DE/DX = -0.0003 ! ! B6 1.0747 -DE/DX = 0.0003 ! ! B7 1.0758 -DE/DX = 0.0001 ! ! B8 2.5288 -DE/DX = 0.0009 ! ! B9 2.1508 -DE/DX = -0.001 ! ! B10 1.3523 -DE/DX = -0.0075 ! ! B11 1.0718 -DE/DX = -0.0004 ! ! B12 1.4321 -DE/DX = 0.012 ! ! B13 1.0758 -DE/DX = 0.0002 ! ! B14 1.0784 -DE/DX = -0.0002 ! ! B15 1.0778 -DE/DX = -0.0002 ! ! A1 112.0497 -DE/DX = -0.0002 ! ! A2 116.1718 -DE/DX = -0.0002 ! ! A3 120.5852 -DE/DX = -0.0256 ! ! A4 120.9098 -DE/DX = -0.0001 ! ! A5 120.7832 -DE/DX = -0.0006 ! ! A6 117.481 -DE/DX = 0.0005 ! ! A7 124.4291 -DE/DX = 0.0005 ! ! A8 99.529 -DE/DX = -0.1127 ! ! A9 99.5274 -DE/DX = -0.1125 ! ! A10 90.8711 -DE/DX = -0.0022 ! ! A11 120.5874 -DE/DX = -0.026 ! ! A12 118.9741 -DE/DX = -0.0003 ! ! A13 116.6523 -DE/DX = 0.0003 ! ! A14 116.1748 -DE/DX = 0.0 ! ! D1 137.6132 -DE/DX = 0.0002 ! ! D2 40.3381 -DE/DX = 0.0009 ! ! D3 -29.7976 -DE/DX = 0.0019 ! ! D4 171.8815 -DE/DX = 0.0012 ! ! D5 160.3411 -DE/DX = 0.0004 ! ! D6 66.2507 -DE/DX = -0.0003 ! ! D7 67.0046 -DE/DX = -0.06 ! ! D8 -55.4239 -DE/DX = 0.0018 ! ! D9 66.1477 -DE/DX = -0.0005 ! ! D10 67.0037 -DE/DX = -0.0566 ! ! D11 -93.0488 -DE/DX = -0.0005 ! ! D12 -184.016 -DE/DX = 0.0 ! ! D13 40.3423 -DE/DX = 0.0009 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 3.12089 NET REACTION COORDINATE UP TO THIS POINT = 0.79703 # OF POINTS ALONG THE PATH = 8 # 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 H 1 1.078931( 1) 3 3 H 1 1.078039( 2) 2 111.826( 16) 4 4 C 1 1.436591( 3) 3 115.869( 17) 2 136.581( 30) 0 5 5 C 4 1.349075( 4) 1 120.605( 18) 3 40.724( 31) 0 6 6 H 5 1.071166( 5) 4 121.065( 19) 1 -29.080( 32) 0 7 7 H 5 1.074880( 6) 4 120.929( 20) 1 171.300( 33) 0 8 8 H 4 1.076151( 7) 1 117.426( 21) 5 160.470( 34) 0 9 9 H 5 2.539052( 8) 4 124.086( 22) 1 66.145( 35) 0 10 10 C 5 2.165611( 9) 4 99.240( 23) 1 66.866( 36) 0 11 11 C 10 1.349003( 10) 5 99.244( 24) 4 -55.475( 37) 0 12 12 H 10 1.071121( 11) 5 90.273( 25) 4 66.113( 38) 0 13 13 C 11 1.436606( 12) 10 120.603( 26) 5 66.869( 39) 0 14 14 H 11 1.076291( 13) 10 119.049( 27) 5 -93.291( 40) 0 15 15 H 13 1.078954( 14) 11 116.369( 28) 10 -184.686( 41) 0 16 16 H 13 1.077577( 15) 11 115.870( 29) 10 40.725( 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 1 0 0.000000 0.000000 1.078931 3 1 0 1.000760 0.000000 -0.400807 4 6 0 -0.930947 0.888473 -0.638551 5 6 0 -0.938264 1.026921 -1.980483 6 1 0 -0.044982 0.888868 -2.555275 7 1 0 -1.716854 1.579146 -2.474659 8 1 0 -1.802878 1.178778 -0.078586 9 1 0 -1.581072 -0.821443 -3.598238 10 6 0 -1.611326 -0.956451 -2.531024 11 6 0 -0.671202 -1.687873 -1.897778 12 1 0 -2.562272 -0.765465 -2.076573 13 6 0 -0.607555 -1.712591 -0.462796 14 1 0 0.210200 -1.986806 -2.438307 15 1 0 0.119570 -2.379912 -0.026777 16 1 0 -1.554526 -1.761611 0.049079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078931 0.000000 3 H 1.078039 1.786378 0.000000 4 C 1.436591 2.146111 2.139486 0.000000 5 C 2.420169 3.360791 2.703656 1.349075 0.000000 6 H 2.705835 3.741599 2.554486 2.111579 1.071166 7 H 3.400769 4.250799 3.765633 2.113285 1.074880 8 H 2.155473 2.445349 3.058387 1.076151 2.094715 9 H 4.015206 5.005045 4.190966 3.479400 2.539052 10 C 3.149167 4.067302 3.503658 2.729124 2.165611 11 C 2.626973 3.487152 2.808077 2.879354 2.729151 12 H 3.385754 4.136228 4.011150 2.732149 2.420595 13 C 1.875172 2.383068 2.350210 2.626977 3.149232 14 H 3.152289 4.045064 2.953606 3.578906 3.257471 15 H 2.383064 2.626950 2.565225 3.487147 4.067246 16 H 2.349944 2.565233 3.136106 2.807959 3.503543 6 7 8 9 10 6 H 0.000000 7 H 1.810563 0.000000 8 H 3.050940 2.430815 0.000000 9 H 2.524383 2.653996 4.054384 0.000000 10 C 2.420583 2.538418 3.257353 1.076146 0.000000 11 C 2.732041 3.478447 3.578804 2.114268 1.349003 12 H 3.050036 2.523966 2.889413 1.811450 1.071121 13 C 3.385638 4.014184 3.152210 3.401894 2.420097 14 H 2.889342 4.053501 4.431894 2.431495 2.094799 15 H 4.135856 5.003871 4.045091 4.251629 3.360579 16 H 4.010789 4.190020 2.953619 3.766636 2.703413 11 12 13 14 15 11 C 0.000000 12 H 2.111622 0.000000 13 C 1.436606 2.705964 0.000000 14 H 1.076291 3.051086 2.155589 0.000000 15 H 2.145899 3.741708 1.078954 2.445041 0.000000 16 H 2.139147 2.554654 1.077577 3.058114 1.786238 16 16 H 0.000000 Interatomic angles: H2-C1-H3=111.8262 H2-C1-C4=116.3907 H3-C1-C4=115.8689 C1-C4-C5=120.6052 C4-C5-H6=121.0653 C4-C5-H7=120.9285 H6-C5-H7=115.0602 C1-C4-H8=117.4259 C5-C4-H8=119.0457 C4-C5-H9=124.0863 H6-C5-H9= 77.021 H7-C5-H9= 84.1277 C4-C5-C10= 99.2401 H6-C5-C10= 90.2711 H7-C5-C10= 97.384 H9-C5-C10= 24.8551 C5-C10-C11= 99.244 C5-C10-H12= 90.2731 C11-C10-H12=121.0795 C10-C11-C13=120.6033 C10-C11-H14=119.0487 C13-C11-H14=117.425 C11-C13-H15=116.3693 C11-C13-H16=115.8703 H15-C13-H16=111.8474 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 0.905176 1.217247 0.246670 2 1 0 1.300706 2.121181 -0.189854 3 1 0 0.845748 1.283669 1.321018 4 6 0 1.412648 -0.020207 -0.277711 5 6 0 1.048303 -1.198584 0.268807 6 1 0 0.787822 -1.270112 1.305354 7 1 0 1.310569 -2.129595 -0.200023 8 1 0 1.810585 -0.008781 -1.277519 9 1 0 -1.313033 -2.129287 0.200485 10 6 0 -1.049498 -1.197440 -0.268875 11 6 0 -1.412640 -0.018777 0.277650 12 1 0 -0.789144 -1.269472 -1.305373 13 6 0 -0.903915 1.218173 -0.246745 14 1 0 -1.810617 -0.006924 1.277589 15 1 0 -1.298610 2.122305 0.190179 16 1 0 -0.844472 1.284537 -1.320633 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5838737 4.0253433 2.4657676 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 231.7046669889 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) = -231.629820538 A.U. after 13 cycles Convg = 0.4350D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005455580 -0.029856205 -0.005025076 2 1 0.000086797 -0.000156551 -0.000509254 3 1 0.000078093 0.000274698 0.000284972 4 6 -0.003808860 0.002244777 -0.004877768 5 6 0.007603990 0.027578524 0.010729968 6 1 -0.000178057 -0.001087535 -0.000145800 7 1 0.000322095 0.000795143 0.000318603 8 1 0.000244979 0.000296793 -0.000204810 9 1 -0.000258083 -0.000996678 0.000778528 10 6 -0.006100649 -0.028802340 -0.008572081 11 6 -0.001257610 0.002462990 -0.005956691 12 1 0.000320095 0.000938431 0.000511686 13 6 0.009494463 0.026452488 0.012567903 14 1 -0.000481820 -0.000130095 -0.000049108 15 1 -0.000387423 0.000411960 -0.000019763 16 1 -0.000222431 -0.000426400 0.000168691 ------------------------------------------------------------------- Cartesian Forces: Max 0.029856205 RMS 0.008968660 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000509( 1) 3 H 1 -0.000033( 2) 2 -0.000177( 16) 4 C 1 0.012630( 3) 3 -0.000160( 17) 2 0.000296( 30) 0 5 C 4 -0.007534( 4) 1 -0.026902( 18) 3 0.000833( 31) 0 6 H 5 0.000070( 5) 4 -0.000004( 19) 1 0.001924( 32) 0 7 H 5 0.000029( 6) 4 -0.000596( 20) 1 0.001509( 33) 0 8 H 4 -0.000225( 7) 1 0.000503( 21) 5 0.000505( 34) 0 9 H 5 0.000295( 8) 4 -0.006028( 22) 1 -0.000098( 35) 0 10 C 5 -0.000912( 9) 4 -0.113036( 23) 1 -0.064312( 36) 0 11 C 10 -0.007470( 10) 5 -0.119175( 24) 4 0.001640( 37) 0 12 H 10 0.000100( 11) 5 -0.002205( 25) 4 -0.000443( 38) 0 13 C 11 0.012641( 12) 10 -0.027275( 26) 5 -0.060369( 39) 0 14 H 11 -0.000334( 13) 10 -0.000294( 27) 5 -0.000614( 40) 0 15 H 13 -0.000524( 14) 11 0.000429( 28) 10 0.000069( 41) 0 16 H 13 0.000295( 15) 11 0.000084( 29) 10 0.000758( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.119175342 RMS 0.029566143 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39246 B2 0.00319 0.39489 B3 0.00418 0.00336 0.47972 B4 0.00133 0.00242 0.09430 0.51121 B5 0.00039 0.00024 0.00150 0.00641 0.39489 B6 -0.00008 0.00015 0.00094 0.00305 0.00326 B7 0.00064 0.00001 0.00707 0.00490 0.00014 B8 -0.00152 0.00120 0.00606 -0.00708 0.00291 B9 0.00232 0.00003 -0.00948 0.03415 -0.00232 B10 -0.00094 0.00262 0.02711 -0.08450 0.00172 B11 0.00033 -0.00025 0.00094 0.00083 -0.00052 B12 -0.00153 -0.00064 -0.07236 0.02711 0.00088 B13 -0.00066 0.00077 0.00079 -0.00180 0.00093 B14 0.00032 0.00086 -0.00155 -0.00066 0.00038 B15 0.00153 -0.00099 -0.00152 0.00424 -0.00110 A1 0.00259 0.02124 -0.02941 -0.02212 -0.00110 A2 -0.01795 0.02006 0.01307 -0.01411 0.00164 A3 0.01081 -0.00354 0.13957 0.08148 -0.00677 A4 -0.00062 0.00214 -0.00632 0.04424 0.00184 A5 0.00164 0.00010 0.00723 0.04090 -0.01817 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00125 0.00078 -0.00725 -0.02383 -0.01409 A8 0.00463 0.00889 0.20231 -0.00985 0.01511 A9 0.00336 0.01001 0.14555 -0.19887 -0.00276 A10 0.00007 0.00020 0.01615 -0.02031 -0.00039 A11 0.00169 0.00199 -0.00909 -0.08511 0.00089 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00060 0.00005 0.01185 -0.00018 0.00012 A14 -0.00035 0.00065 0.00305 -0.00338 0.00005 D1 0.00805 -0.00027 0.02348 -0.03530 -0.00090 D2 -0.00262 -0.00249 -0.01158 -0.02859 -0.00307 D3 0.00025 0.00111 -0.01575 0.02661 0.01199 D4 -0.00038 0.00164 0.01154 -0.01675 -0.00935 D5 -0.00038 0.00044 -0.00231 0.00988 0.00189 D6 0.00066 -0.00023 0.00338 -0.00532 -0.00163 D7 0.00105 0.00083 0.14959 -0.03836 -0.00408 D8 -0.00321 -0.00019 0.04178 -0.03922 -0.00578 D9 0.00010 -0.00016 -0.00014 -0.00179 0.00043 D10 0.00018 0.00606 0.09151 -0.13572 -0.00244 D11 0.00009 -0.00095 0.00095 0.00037 -0.00099 D12 -0.00040 0.00003 0.03668 0.00381 0.00012 D13 0.00004 -0.00002 -0.01313 0.00183 -0.00033 B6 B7 B8 B9 B10 B6 0.39255 B7 0.00075 0.38810 B8 -0.00091 -0.00269 0.14902 B9 0.00224 0.00256 -0.05692 0.18538 B10 -0.00137 -0.00169 -0.01399 0.04391 0.51298 B11 0.00088 0.00069 0.00208 -0.00014 0.00613 B12 0.00009 0.00058 0.00618 -0.00925 0.09397 B13 -0.00052 -0.00090 -0.00267 0.00302 0.00433 B14 -0.00022 -0.00050 -0.00169 0.00263 0.00146 B15 0.00070 0.00166 0.00563 -0.00403 0.00417 A1 -0.00131 0.00164 -0.00111 -0.00253 -0.00111 A2 -0.00197 0.00685 -0.00108 -0.00522 -0.00298 A3 0.00691 -0.02457 -0.00407 0.04558 -0.08365 A4 -0.01821 0.00529 -0.00113 -0.00494 0.00237 A5 0.00243 -0.00205 -0.00130 -0.00443 -0.00091 A6 0.00132 0.00121 0.00044 -0.00078 0.00023 A7 0.00691 0.00809 0.77021 -0.12351 0.01594 A8 -0.00998 -0.01086 -0.78212 0.44687 -0.19767 A9 0.00006 -0.00287 -0.00807 0.34299 -0.08098 A10 0.00009 0.00113 0.00108 0.03400 -0.04251 A11 -0.00041 -0.00098 -0.00737 0.05312 0.11850 A12 -0.00027 -0.00004 -0.00128 0.00028 0.03897 A13 -0.00021 -0.00012 -0.00095 -0.00419 -0.00499 A14 -0.00009 -0.00047 -0.00124 -0.00597 -0.00570 D1 0.00088 -0.00116 -0.00209 -0.01477 0.00403 D2 0.00020 -0.00030 0.00049 0.01850 0.00543 D3 0.01059 0.00080 0.00406 -0.03789 0.01768 D4 -0.00793 -0.00038 -0.00296 0.01788 -0.00847 D5 -0.00083 0.00618 -0.00019 -0.00165 -0.00060 D6 0.00008 0.00186 -0.03174 0.01348 0.05767 D7 -0.00190 -0.00155 0.02369 0.14501 -0.20212 D8 0.00136 0.00242 0.00109 -0.00154 -0.04097 D9 -0.00016 0.00024 -0.00074 -0.00499 0.03457 D10 -0.00024 0.00112 0.00430 0.12408 -0.03560 D11 0.00002 0.00007 0.00806 -0.00759 0.00178 D12 -0.00030 -0.00062 -0.00159 -0.01379 -0.03749 D13 0.00013 0.00115 0.00106 0.03314 0.00887 B11 B12 B13 B14 B15 B11 0.39496 B12 0.00186 0.47907 B13 0.00014 0.00702 0.38769 B14 0.00030 0.00407 0.00055 0.39249 B15 -0.00031 0.00269 0.00137 0.00377 0.39262 A1 -0.00023 0.01438 -0.00041 0.00011 0.00027 A2 -0.00024 0.00522 -0.00052 0.00001 0.00081 A3 0.00063 -0.01078 -0.00155 0.00150 0.00390 A4 0.00046 -0.00367 -0.00017 -0.00002 0.00004 A5 -0.00002 -0.00083 0.00000 -0.00018 0.00037 A6 -0.00002 -0.00138 -0.00003 -0.00026 0.00045 A7 0.00081 -0.00418 0.01480 0.00274 -0.00730 A8 -0.00490 0.13664 -0.01882 0.00084 0.02007 A9 -0.00538 0.20830 -0.00479 0.00533 0.01280 A10 -0.01383 0.01868 -0.00219 0.00003 -0.00193 A11 -0.00297 0.10211 -0.02465 0.01239 -0.00667 A12 0.00485 -0.03828 0.00118 0.00131 -0.00430 A13 0.00009 0.04081 -0.00222 0.00235 -0.01758 A14 0.00219 0.04505 0.00502 -0.01832 0.00255 D1 0.00018 0.03775 -0.00078 -0.00061 0.00064 D2 -0.00034 0.02333 0.00076 -0.00031 -0.00025 D3 0.00019 -0.01444 -0.00084 -0.00001 -0.00037 D4 -0.00008 0.01017 0.00022 0.00017 0.00055 D5 0.00099 -0.00060 -0.00005 0.00000 0.00094 D6 -0.03941 0.01880 -0.00189 0.00319 -0.00060 D7 0.03630 0.07782 0.00320 -0.00320 0.00618 D8 -0.02309 0.05180 -0.00418 -0.00121 -0.00248 D9 -0.00228 -0.00157 0.00495 -0.00056 0.00145 D10 -0.00315 0.15894 0.00729 0.00091 0.00521 D11 -0.00049 -0.00982 -0.00612 0.00083 -0.00196 D12 -0.00142 0.00493 -0.00012 0.00786 0.00982 D13 -0.00141 -0.01615 -0.00038 -0.01058 -0.01227 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05904 -0.02200 0.65076 A4 -0.00139 0.00032 -0.02048 0.26442 A5 -0.00548 -0.00505 0.03437 0.09145 0.26285 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00805 0.00199 -0.02311 0.00952 0.00586 A8 -0.06717 -0.04554 0.25054 0.01956 0.00968 A9 -0.03126 -0.05062 -0.04940 0.02021 -0.00298 A10 -0.00158 -0.00235 -0.01048 -0.00300 0.00279 A11 -0.00299 0.00844 -0.00845 0.00022 -0.00308 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00216 -0.00283 -0.00895 0.00006 0.00020 A14 0.00031 0.00063 0.00518 0.00000 -0.00011 D1 -0.02544 -0.05853 -0.09672 -0.00164 0.00134 D2 0.03620 -0.03146 -0.11329 -0.00226 -0.00090 D3 0.00179 0.00218 0.00340 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01068 0.05061 0.01905 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00039 -0.00710 -0.00090 0.00389 D7 -0.01648 -0.05890 -0.02138 -0.00956 0.02107 D8 0.01563 -0.04275 -0.24344 0.00340 0.00158 D9 -0.00009 -0.00021 -0.00105 -0.00029 0.00020 D10 -0.00905 -0.04291 -0.19322 0.00439 -0.00041 D11 0.00012 0.00107 0.00270 0.00090 0.00019 D12 -0.00270 -0.00031 -0.01376 0.00034 0.00013 D13 0.00230 -0.00263 -0.02252 -0.00057 0.00037 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00007 6.50006 A8 0.00427 -6.52189 7.53955 A9 0.00082 -0.09249 0.52499 0.90880 A10 -0.00113 -0.03092 -0.01239 -0.00387 0.19514 A11 -0.00318 0.02971 -0.07388 0.20329 -0.00871 A12 0.00037 -0.00587 0.00364 -0.01013 -0.00653 A13 0.00066 0.01296 -0.03980 -0.05896 -0.00042 A14 -0.00080 -0.00197 -0.04358 -0.03798 -0.00186 D1 -0.00047 -0.00710 -0.17114 -0.08588 -0.00295 D2 0.00097 0.00484 -0.04929 0.07942 0.00102 D3 -0.00877 -0.01298 0.10337 0.03530 -0.00728 D4 -0.00461 0.00643 -0.08590 -0.02005 -0.00687 D5 -0.02716 -0.00069 -0.00244 -0.00262 0.00013 D6 -0.00054 -0.12953 0.12983 -0.09411 0.06621 D7 0.00321 0.15056 0.12084 0.26699 -0.07276 D8 0.00450 0.16503 -0.21142 -0.04658 0.04864 D9 0.00010 -0.10293 0.11770 -0.03097 -0.00463 D10 0.00286 -0.01062 0.21374 0.26901 -0.03429 D11 -0.00030 -0.02251 0.02479 -0.00205 -0.02617 D12 0.00068 -0.00501 -0.07480 -0.17230 -0.00172 D13 0.00085 0.00964 0.14846 0.13027 0.00725 A11 A12 A13 A14 D1 A11 0.65156 A12 0.14111 0.29825 A13 -0.00329 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01723 -0.00098 -0.00019 0.00002 0.15280 D2 -0.03771 -0.00164 0.00204 -0.00171 0.10834 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00477 -0.00079 -0.00171 -0.00199 -0.00221 D5 -0.00189 0.00030 -0.00007 -0.00077 0.01693 D6 0.04377 -0.00785 0.01076 0.00246 -0.00018 D7 -0.24148 0.00510 -0.01554 -0.04230 -0.03654 D8 -0.21881 -0.02823 0.02873 -0.04083 0.05880 D9 -0.00209 0.01788 0.00027 0.00110 0.00015 D10 -0.06482 -0.03262 -0.00269 -0.05643 -0.02086 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10381 0.00454 -0.02033 -0.05185 -0.00411 D13 -0.00346 0.00881 0.05266 0.01509 0.00630 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13648 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00124 0.00049 -0.00232 0.00014 0.88611 D7 0.16826 -0.07206 -0.07603 -0.00521 -0.89301 D8 0.18383 -0.00936 0.00572 -0.00267 0.25369 D9 0.00002 0.00047 -0.00293 -0.00097 0.22439 D10 0.09651 0.01829 -0.01301 -0.00286 0.00557 D11 0.00006 -0.00048 -0.00006 -0.00177 0.00250 D12 0.00149 0.00264 -0.00194 -0.00009 -0.00461 D13 0.01287 -0.00329 0.00223 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57743 D8 0.16980 0.94138 D9 -0.22223 -0.13992 0.26473 D10 0.26837 0.41949 0.00527 0.61971 D11 0.00164 -0.00025 0.00325 -0.05807 0.09907 D12 -0.01696 0.05426 -0.00227 -0.02265 -0.01557 D13 0.11650 0.12834 0.00125 0.22131 -0.01948 D12 D13 D12 0.13760 D13 -0.03316 0.15354 ANGLE THETA= 145.04148 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 56 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03888 -0.00024 0.00000 -0.00033 -0.00033 2.03856 B2 2.03720 0.00012 0.00000 0.00015 0.00015 2.03735 B3 2.71476 0.00002 0.00000 -0.00003 -0.00003 2.71474 B4 2.54938 0.00006 0.00000 0.00012 0.00012 2.54950 B5 2.02421 0.00048 0.00000 0.00063 0.00063 2.02484 B6 2.03123 -0.00030 0.00000 -0.00041 -0.00041 2.03082 B7 2.03363 -0.00040 0.00000 -0.00053 -0.00053 2.03310 B8 4.79811 -0.00064 0.00000 -0.00064 -0.00064 4.79748 B9 4.09241 0.00010 0.00000 0.00007 0.00007 4.09248 B10 2.54925 0.00029 0.00000 0.00021 0.00021 2.54946 B11 2.02412 0.00055 0.00000 0.00071 0.00071 2.02484 B12 2.71479 0.00003 0.00000 -0.00006 -0.00006 2.71474 B13 2.03390 -0.00055 0.00000 -0.00072 -0.00072 2.03318 B14 2.03893 -0.00026 0.00000 -0.00036 -0.00036 2.03857 B15 2.03633 0.00057 0.00000 0.00076 0.00076 2.03709 A1 1.95174 -0.00002 0.00000 0.00003 0.00003 1.95176 A2 2.02229 -0.00003 0.00000 0.00000 0.00000 2.02230 A3 2.10496 -0.00006 0.00000 0.00003 0.00003 2.10499 A4 2.11299 -0.00002 0.00000 -0.00007 -0.00007 2.11291 A5 2.11060 -0.00001 0.00000 -0.00001 -0.00001 2.11059 A6 2.04947 0.00000 0.00000 0.00002 0.00002 2.04949 A7 2.16572 -0.00133 0.00000 -0.00042 -0.00042 2.16530 A8 1.73207 0.00042 0.00000 0.00002 0.00002 1.73208 A9 1.73213 -0.00023 0.00000 -0.00005 -0.00005 1.73208 A10 1.57556 -0.00001 0.00000 0.00001 0.00001 1.57557 A11 2.10492 0.00014 0.00000 0.00008 0.00008 2.10501 A12 2.07779 -0.00004 0.00000 -0.00006 -0.00006 2.07773 A13 2.03103 0.00003 0.00000 0.00007 0.00007 2.03109 A14 2.02232 0.00002 0.00000 0.00002 0.00002 2.02234 D1 2.38378 0.00011 0.00000 0.00025 0.00025 2.38403 D2 0.71077 -0.00008 0.00000 -0.00021 -0.00021 0.71056 D3 -0.50755 -0.00002 0.00000 0.00001 0.00001 -0.50754 D4 2.98975 0.00013 0.00000 0.00022 0.00022 2.98998 D5 2.80074 0.00001 0.00000 0.00009 0.00009 2.80083 D6 1.15444 0.00001 0.00000 0.00002 0.00002 1.15446 D7 1.16703 -0.00018 0.00000 0.00000 0.00000 1.16704 D8 -0.96822 0.00010 0.00000 0.00009 0.00009 -0.96813 D9 1.15388 -0.00003 0.00000 -0.00003 -0.00003 1.15385 D10 1.16709 -0.00019 0.00000 -0.00005 -0.00005 1.16704 D11 -1.62823 -0.00010 0.00000 -0.00014 -0.00014 -1.62837 D12 -3.22338 0.00004 0.00000 0.00005 0.00005 -3.22333 D13 0.71079 -0.00010 0.00000 -0.00016 -0.00016 0.71062 Item Value Threshold Pt 9 Converged? Maximum Force 0.001325 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.000759 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in energy=-1.416236D-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 H 1 1.078759( 1) 3 3 H 1 1.078120( 2) 2 111.828( 16) 4 4 C 1 1.436577( 3) 3 115.869( 17) 2 136.595( 30) 0 5 5 C 4 1.349139( 4) 1 120.607( 18) 3 40.712( 31) 0 6 6 H 5 1.071501( 5) 4 121.061( 19) 1 -29.080( 32) 0 7 7 H 5 1.074665( 6) 4 120.928( 20) 1 171.313( 33) 0 8 8 H 4 1.075871( 7) 1 117.427( 21) 5 160.476( 34) 0 9 9 H 5 2.538715( 8) 4 124.062( 22) 1 66.146( 35) 0 10 10 C 5 2.165647( 9) 4 99.241( 23) 1 66.866( 36) 0 11 11 C 10 1.349116( 10) 5 99.241( 24) 4 -55.470( 37) 0 12 12 H 10 1.071497( 11) 5 90.273( 25) 4 66.111( 38) 0 13 13 C 11 1.436576( 12) 10 120.608( 26) 5 66.867( 39) 0 14 14 H 11 1.075911( 13) 10 119.045( 27) 5 -93.299( 40) 0 15 15 H 13 1.078763( 14) 11 116.373( 28) 10 -184.683( 41) 0 16 16 H 13 1.077979( 15) 11 115.872( 29) 10 40.716( 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 1 0 0.000000 0.000000 1.078759 3 1 0 1.000824 0.000000 -0.400866 4 6 0 -0.931043 0.888225 -0.638725 5 6 0 -0.938282 1.026570 -1.980732 6 1 0 -0.044612 0.888574 -2.555559 7 1 0 -1.716674 1.578671 -2.474892 8 1 0 -1.802820 1.178425 -0.079003 9 1 0 -1.580743 -0.822444 -3.597354 10 6 0 -1.610942 -0.956995 -2.531209 11 6 0 -0.670693 -1.688207 -1.897667 12 1 0 -2.562286 -0.766106 -2.076665 13 6 0 -0.607149 -1.712762 -0.462707 14 1 0 0.210464 -1.986999 -2.437917 15 1 0 0.119951 -2.379730 -0.026578 16 1 0 -1.554497 -1.761762 0.049319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078759 0.000000 3 H 1.078120 1.786320 0.000000 4 C 1.436577 2.146051 2.139540 0.000000 5 C 2.420231 3.360760 2.703693 1.349139 0.000000 6 H 2.706000 3.741633 2.554447 2.111874 1.071501 7 H 3.400627 4.250601 3.765446 2.113159 1.074665 8 H 2.155246 2.445252 3.058218 1.075871 2.094531 9 H 4.014489 5.004118 4.190279 3.478791 2.538715 10 C 3.149285 4.067290 3.503645 2.729213 2.165647 11 C 2.626977 3.486973 2.807921 2.879361 2.729197 12 H 3.385966 4.136294 4.011355 2.732295 2.420801 13 C 1.875175 2.382919 2.350097 2.626980 3.149284 14 H 3.152126 4.044684 2.953373 3.578693 3.257335 15 H 2.382899 2.626647 2.564984 3.486953 4.067119 16 H 2.350042 2.565153 3.136262 2.807941 3.503659 6 7 8 9 10 6 H 0.000000 7 H 1.810672 0.000000 8 H 3.051006 2.430618 0.000000 9 H 2.524405 2.654007 4.053590 0.000000 10 C 2.420766 2.538495 3.257323 1.075026 0.000000 11 C 2.732142 3.478470 3.578663 2.113451 1.349116 12 H 3.050572 2.524208 2.889402 1.810828 1.071497 13 C 3.385769 4.014158 3.152113 3.400966 2.420224 14 H 2.889260 4.053299 4.431444 2.430824 2.094548 15 H 4.135775 5.003636 4.044782 4.250641 3.360557 16 H 4.011162 4.190040 2.953443 3.765798 2.703694 11 12 13 14 15 11 C 0.000000 12 H 2.111974 0.000000 13 C 1.436576 2.706211 0.000000 14 H 1.075911 3.051102 2.155261 0.000000 15 H 2.145762 3.741795 1.078763 2.444787 0.000000 16 H 2.139456 2.554755 1.077979 3.058130 1.786455 16 16 H 0.000000 Interatomic angles: H2-C1-H3=111.8279 H2-C1-C4=116.3987 H3-C1-C4=115.869 C1-C4-C5=120.6069 C4-C5-H6=121.0611 C4-C5-H7=120.9282 H6-C5-H7=115.061 C1-C4-H8=117.4269 C5-C4-H8=119.0448 C4-C5-H9=124.0623 H6-C5-H9= 77.0354 H7-C5-H9= 84.1492 C4-C5-C10= 99.241 H6-C5-C10= 90.2712 H7-C5-C10= 97.394 H9-C5-C10= 24.8302 C5-C10-C11= 99.2409 C5-C10-H12= 90.2734 C11-C10-H12=121.0732 C10-C11-C13=120.608 C10-C11-H14=119.0452 C13-C11-H14=117.4255 C11-C13-H15=116.373 C11-C13-H16=115.8717 H15-C13-H16=111.8514 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 0.904942 1.217450 0.246596 2 1 0 1.300105 2.121393 -0.189814 3 1 0 0.845365 1.283819 1.321020 4 6 0 1.412639 -0.019899 -0.277776 5 6 0 1.048575 -1.198414 0.268793 6 1 0 0.788092 -1.269940 1.305686 7 1 0 1.311153 -2.129181 -0.199852 8 1 0 1.810499 -0.008419 -1.277313 9 1 0 -1.312554 -2.128692 0.200040 10 6 0 -1.049293 -1.197784 -0.268773 11 6 0 -1.412627 -0.019042 0.277733 12 1 0 -0.788898 -1.269756 -1.305653 13 6 0 -0.904191 1.217985 -0.246678 14 1 0 -1.810498 -0.007264 1.277305 15 1 0 -1.298911 2.121915 0.190170 16 1 0 -0.844625 1.284346 -1.320963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5838346 4.0253244 2.4657598 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 231.7066122787 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) = -231.629823296 A.U. after 8 cycles Convg = 0.7245D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005379212 -0.029854618 -0.005190853 2 1 0.000081120 -0.000148513 -0.000387596 3 1 0.000026270 0.000289348 0.000311883 4 6 -0.003633437 0.002198442 -0.005026814 5 6 0.007924689 0.027443915 0.010724048 6 1 -0.000387391 -0.001050773 -0.000011450 7 1 0.000204282 0.000867006 0.000239435 8 1 0.000077570 0.000351527 -0.000098754 9 1 -0.000226993 -0.000876320 -0.000040308 10 6 -0.006295754 -0.028905631 -0.007588563 11 6 -0.001569904 0.002586546 -0.005856261 12 1 0.000571529 0.000882422 0.000406859 13 6 0.009126016 0.026531647 0.012646719 14 1 -0.000249528 -0.000207819 -0.000190715 15 1 -0.000303301 0.000323901 0.000038013 16 1 0.000034044 -0.000431079 0.000024356 ------------------------------------------------------------------- Cartesian Forces: Max 0.029854618 RMS 0.008955960 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000388( 1) 3 H 1 -0.000092( 2) 2 -0.000165( 16) 4 C 1 0.012614( 3) 3 -0.000160( 17) 2 0.000281( 30) 0 5 C 4 -0.007599( 4) 1 -0.026925( 18) 3 0.000856( 31) 0 6 H 5 -0.000182( 5) 4 -0.000001( 19) 1 0.001917( 32) 0 7 H 5 0.000187( 6) 4 -0.000584( 20) 1 0.001491( 33) 0 8 H 4 -0.000019( 7) 1 0.000504( 21) 5 0.000503( 34) 0 9 H 5 0.000721( 8) 4 -0.002621( 22) 1 -0.000190( 35) 0 10 C 5 -0.000990( 9) 4 -0.116338( 23) 1 -0.064101( 36) 0 11 C 10 -0.007578( 10) 5 -0.119080( 24) 4 0.001738( 37) 0 12 H 10 -0.000178( 11) 5 -0.002204( 25) 4 -0.000474( 38) 0 13 C 11 0.012635( 12) 10 -0.027298( 26) 5 -0.060271( 39) 0 14 H 11 -0.000051( 13) 10 -0.000293( 27) 5 -0.000612( 40) 0 15 H 13 -0.000389( 14) 11 0.000437( 28) 10 0.000054( 41) 0 16 H 13 0.000001( 15) 11 0.000074( 29) 10 0.000791( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.119079897 RMS 0.029835288 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 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 144.61169 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 56 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03856 0.00000 0.00000 0.00000 0.00000 2.03856 B2 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 B3 2.71474 0.00000 0.00000 0.00000 0.00000 2.71474 B4 2.54950 0.00000 0.00000 0.00000 0.00000 2.54950 B5 2.02484 0.00000 0.00000 0.00000 0.00000 2.02484 B6 2.03082 0.00000 0.00000 0.00000 0.00000 2.03082 B7 2.03310 0.00000 0.00000 0.00000 0.00000 2.03310 B8 4.79748 0.00000 0.00000 -0.00002 -0.00002 4.79746 B9 4.09248 0.00000 -0.00001 0.00000 -0.00001 4.09247 B10 2.54946 0.00000 0.00000 0.00000 0.00000 2.54946 B11 2.02484 0.00000 0.00000 0.00000 0.00000 2.02483 B12 2.71474 0.00000 0.00000 0.00000 0.00000 2.71473 B13 2.03318 0.00000 0.00000 0.00000 0.00000 2.03318 B14 2.03857 0.00000 0.00000 0.00000 0.00000 2.03856 B15 2.03709 0.00000 0.00000 0.00001 0.00000 2.03709 A1 1.95176 0.00000 0.00000 0.00000 0.00000 1.95177 A2 2.02230 0.00000 0.00000 0.00000 0.00000 2.02230 A3 2.10499 0.00000 0.00000 0.00000 0.00000 2.10499 A4 2.11291 0.00000 0.00000 0.00000 0.00000 2.11291 A5 2.11059 0.00000 0.00000 0.00000 0.00000 2.11060 A6 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 A7 2.16530 0.00001 0.00000 0.00000 0.00001 2.16530 A8 1.73208 -0.00001 0.00000 0.00000 0.00000 1.73208 A9 1.73208 0.00000 0.00000 0.00000 0.00000 1.73208 A10 1.57557 0.00000 0.00000 0.00000 0.00000 1.57557 A11 2.10501 0.00000 0.00000 0.00000 0.00000 2.10501 A12 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A13 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A14 2.02234 0.00000 0.00000 0.00000 0.00000 2.02234 D1 2.38403 0.00000 0.00000 0.00000 0.00000 2.38404 D2 0.71056 0.00000 0.00000 0.00000 0.00000 0.71056 D3 -0.50754 0.00000 0.00000 0.00000 -0.00001 -0.50755 D4 2.98998 0.00000 0.00000 0.00000 0.00000 2.98998 D5 2.80083 0.00000 0.00000 0.00000 0.00000 2.80083 D6 1.15446 0.00000 0.00000 0.00000 0.00000 1.15446 D7 1.16704 0.00000 0.00000 0.00000 0.00000 1.16704 D8 -0.96813 0.00000 0.00000 0.00000 0.00000 -0.96813 D9 1.15385 0.00000 0.00000 0.00000 0.00000 1.15386 D10 1.16704 0.00000 0.00000 0.00000 0.00000 1.16704 D11 -1.62837 0.00000 0.00000 0.00000 0.00000 -1.62837 D12 -3.22333 0.00000 0.00000 0.00000 0.00000 -3.22333 D13 0.71062 0.00000 0.00000 0.00000 0.00000 0.71062 Item Value Threshold Pt 9 Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in energy=-7.322215D-11 Optimization completed. -- Optimized point # 9 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0788 -DE/DX = -0.0004 ! ! B2 1.0781 -DE/DX = -0.0001 ! ! B3 1.4366 -DE/DX = 0.0126 ! ! B4 1.3491 -DE/DX = -0.0076 ! ! B5 1.0715 -DE/DX = -0.0002 ! ! B6 1.0747 -DE/DX = 0.0002 ! ! B7 1.0759 -DE/DX = 0.0 ! ! B8 2.5387 -DE/DX = 0.0007 ! ! B9 2.1656 -DE/DX = -0.001 ! ! B10 1.3491 -DE/DX = -0.0076 ! ! B11 1.0715 -DE/DX = -0.0002 ! ! B12 1.4366 -DE/DX = 0.0126 ! ! B13 1.0759 -DE/DX = -0.0001 ! ! B14 1.0788 -DE/DX = -0.0004 ! ! B15 1.078 -DE/DX = 0.0 ! ! A1 111.828 -DE/DX = -0.0002 ! ! A2 115.8691 -DE/DX = -0.0002 ! ! A3 120.6068 -DE/DX = -0.0269 ! ! A4 121.061 -DE/DX = 0.0 ! ! A5 120.9282 -DE/DX = -0.0006 ! ! A6 117.4269 -DE/DX = 0.0005 ! ! A7 124.0628 -DE/DX = -0.0026 ! ! A8 99.2411 -DE/DX = -0.1163 ! ! A9 99.2411 -DE/DX = -0.1191 ! ! A10 90.2737 -DE/DX = -0.0022 ! ! A11 120.608 -DE/DX = -0.0273 ! ! A12 119.0452 -DE/DX = -0.0003 ! ! A13 116.3731 -DE/DX = 0.0004 ! ! A14 115.8718 -DE/DX = 0.0001 ! ! D1 136.5952 -DE/DX = 0.0003 ! ! D2 40.7119 -DE/DX = 0.0009 ! ! D3 -29.0802 -DE/DX = 0.0019 ! ! D4 171.3132 -DE/DX = 0.0015 ! ! D5 160.4755 -DE/DX = 0.0005 ! ! D6 66.1457 -DE/DX = -0.0002 ! ! D7 66.8663 -DE/DX = -0.0641 ! ! D8 -55.4699 -DE/DX = 0.0017 ! ! D9 66.111 -DE/DX = -0.0005 ! ! D10 66.8665 -DE/DX = -0.0603 ! ! D11 -93.2985 -DE/DX = -0.0006 ! ! D12 -184.683 -DE/DX = 0.0001 ! ! D13 40.7157 -DE/DX = 0.0008 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.84021 NET REACTION COORDINATE UP TO THIS POINT = 0.89700 # OF POINTS ALONG THE PATH = 9 # 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 H 1 1.078898( 1) 3 3 H 1 1.078602( 2) 2 111.611( 16) 4 4 C 1 1.441125( 3) 3 115.565( 17) 2 135.574( 30) 0 5 5 C 4 1.345928( 4) 1 120.629( 18) 3 41.088( 31) 0 6 6 H 5 1.071625( 5) 4 121.217( 19) 1 -28.367( 32) 0 7 7 H 5 1.074372( 6) 4 121.080( 20) 1 170.748( 33) 0 8 8 H 4 1.075590( 7) 1 117.370( 21) 5 160.609( 34) 0 9 9 H 5 2.547837( 8) 4 123.672( 22) 1 66.041( 35) 0 10 10 C 5 2.180469( 9) 4 98.958( 23) 1 66.725( 36) 0 11 11 C 10 1.345946( 10) 5 98.955( 24) 4 -55.510( 37) 0 12 12 H 10 1.071657( 11) 5 89.672( 25) 4 66.074( 38) 0 13 13 C 11 1.441107( 12) 10 120.633( 26) 5 66.722( 39) 0 14 14 H 11 1.075534( 13) 10 119.114( 27) 5 -93.553( 40) 0 15 15 H 13 1.078884( 14) 11 116.100( 28) 10 -185.352( 41) 0 16 16 H 13 1.078771( 15) 11 115.569( 29) 10 41.095( 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 1 0 0.000000 0.000000 1.078898 3 1 0 1.002783 0.000000 -0.397251 4 6 0 -0.920123 0.910008 -0.634114 5 6 0 -0.921161 1.063102 -1.971307 6 1 0 -0.031471 0.909622 -2.548608 7 1 0 -1.694289 1.622475 -2.464916 8 1 0 -1.788408 1.206357 -0.072730 9 1 0 -1.583749 -0.777750 -3.603396 10 6 0 -1.617766 -0.923311 -2.539947 11 6 0 -0.685028 -1.660876 -1.909415 12 1 0 -2.564303 -0.715638 -2.082359 13 6 0 -0.621072 -1.689471 -0.470011 14 1 0 0.193293 -1.966822 -2.449528 15 1 0 0.095046 -2.372421 -0.040192 16 1 0 -1.571755 -1.739373 0.037392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078898 0.000000 3 H 1.078602 1.784542 0.000000 4 C 1.441125 2.146894 2.140511 0.000000 5 C 2.421730 3.358939 2.703589 1.345928 0.000000 6 H 2.706253 3.739947 2.554492 2.110684 1.071625 7 H 3.402771 4.249901 3.765881 2.111582 1.074372 8 H 2.158469 2.445393 3.057999 1.075590 2.092184 9 H 4.012183 5.003702 4.192183 3.479305 2.547837 10 C 3.149762 4.070099 3.508692 2.734952 2.180469 11 C 2.621762 3.486802 2.809600 2.879428 2.734894 12 H 3.379942 4.132957 4.009467 2.728272 2.424081 13 C 1.860364 2.374692 2.344464 2.621765 3.149698 14 H 3.147370 4.044199 2.955588 3.579326 3.263609 15 H 2.374664 2.624838 2.565123 3.486782 4.069975 16 H 2.344617 2.565262 3.137289 2.809762 3.508847 6 7 8 9 10 6 H 0.000000 7 H 1.811112 0.000000 8 H 3.050385 2.429932 0.000000 9 H 2.523761 2.658842 4.055141 0.000000 10 C 2.424056 2.548041 3.263704 1.073903 0.000000 11 C 2.728216 3.479595 3.579369 2.111204 1.345946 12 H 3.045340 2.523896 2.886986 1.810773 1.071657 13 C 3.379863 4.012533 3.147431 3.402363 2.421783 14 H 2.886912 4.055398 4.432310 2.429646 2.092134 15 H 4.132791 5.004018 4.044268 4.249440 3.358931 16 H 4.009619 4.192682 2.955738 3.765660 2.703840 11 12 13 14 15 11 C 0.000000 12 H 2.110701 0.000000 13 C 1.441107 2.706319 0.000000 14 H 1.075534 3.050346 2.158380 0.000000 15 H 2.146813 3.739988 1.078884 2.445213 0.000000 16 H 2.140678 2.554707 1.078771 3.058088 1.784656 16 16 H 0.000000 Interatomic angles: H2-C1-H3=111.6109 H2-C1-C4=116.1047 H3-C1-C4=115.5651 C1-C4-C5=120.6289 C4-C5-H6=121.2175 C4-C5-H7=121.08 H6-C5-H7=115.119 C1-C4-H8=117.3704 C5-C4-H8=119.1162 C4-C5-H9=123.672 H6-C5-H9= 76.5462 H7-C5-H9= 83.9573 C4-C5-C10= 98.9585 H6-C5-C10= 89.6717 H7-C5-C10= 97.1578 H9-C5-C10= 24.7216 C5-C10-C11= 98.9548 C5-C10-H12= 89.6723 C11-C10-H12=121.2149 C10-C11-C13=120.6333 C10-C11-H14=119.1142 C13-C11-H14=117.3679 C11-C13-H15=116.1 C11-C13-H16=115.5694 H15-C13-H16=111.6096 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 -0.897173 1.218814 -0.245503 2 1 0 -1.298666 2.121003 0.189099 3 1 0 -0.845941 1.284583 -1.320878 4 6 0 -1.412652 -0.021024 0.277877 5 6 0 -1.056270 -1.197559 -0.270102 6 1 0 -0.785454 -1.269140 -1.304469 7 1 0 -1.314501 -2.128856 0.199234 8 1 0 -1.811498 -0.008332 1.276703 9 1 0 1.314326 -2.128534 -0.199148 10 6 0 1.056235 -1.197670 0.270053 11 6 0 1.412638 -0.021091 -0.277860 12 1 0 0.785416 -1.269267 1.304451 13 6 0 0.897226 1.218762 0.245502 14 1 0 1.811462 -0.008380 -1.276635 15 1 0 1.298769 2.120866 -0.189197 16 1 0 0.846053 1.284667 1.321041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5829520 4.0235280 2.4646782 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 231.7051619059 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) = -231.631660504 A.U. after 13 cycles Convg = 0.4197D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006081203 -0.030762822 -0.005785155 2 1 0.000082155 -0.000248736 -0.000296851 3 1 -0.000087515 0.000169878 0.000306113 4 6 -0.003471216 0.002004835 -0.004732078 5 6 0.008825961 0.028475577 0.010758570 6 1 -0.000582412 -0.000999498 0.000149497 7 1 0.000158010 0.001156935 0.000242847 8 1 -0.000055337 0.000446805 0.000037629 9 1 -0.000284956 -0.000976196 -0.000876236 10 6 -0.007479172 -0.029832492 -0.007519007 11 6 -0.001414808 0.002630427 -0.005453169 12 1 0.000819380 0.000789634 0.000300232 13 6 0.009463640 0.027428798 0.013195577 14 1 -0.000035897 -0.000337867 -0.000327302 15 1 -0.000174780 0.000333550 0.000105160 16 1 0.000318149 -0.000278828 -0.000105829 ------------------------------------------------------------------- Cartesian Forces: Max 0.030762822 RMS 0.009269037 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000297( 1) 3 H 1 -0.000194( 2) 2 -0.000167( 16) 4 C 1 0.013048( 3) 3 -0.000125( 17) 2 0.000471( 30) 0 5 C 4 -0.007181( 4) 1 -0.027948( 18) 3 0.000766( 31) 0 6 H 5 -0.000421( 5) 4 -0.000103( 19) 1 0.001882( 32) 0 7 H 5 0.000377( 6) 4 -0.000722( 20) 1 0.001868( 33) 0 8 H 4 0.000187( 7) 1 0.000492( 21) 5 0.000600( 34) 0 9 H 5 0.001341( 8) 4 0.000095( 22) 1 -0.000254( 35) 0 10 C 5 -0.001197( 9) 4 -0.125080( 23) 1 -0.067788( 36) 0 11 C 10 -0.007191( 10) 5 -0.124835( 24) 4 0.001464( 37) 0 12 H 10 -0.000442( 11) 5 -0.002151( 25) 4 -0.000502( 38) 0 13 C 11 0.013060( 12) 10 -0.028316( 26) 5 -0.063590( 39) 0 14 H 11 0.000231( 13) 10 -0.000246( 27) 5 -0.000698( 40) 0 15 H 13 -0.000285( 14) 11 0.000491( 28) 10 0.000213( 41) 0 16 H 13 -0.000317( 15) 11 0.000115( 29) 10 0.000540( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.125080084 RMS 0.031591142 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 143.59815 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 57 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03882 0.00014 0.00000 0.00017 0.00017 2.03900 B2 2.03826 -0.00007 0.00000 -0.00009 -0.00009 2.03817 B3 2.72333 -0.00007 0.00000 -0.00013 -0.00013 2.72321 B4 2.54344 0.00030 0.00000 0.00024 0.00024 2.54368 B5 2.02508 -0.00023 0.00000 -0.00031 -0.00031 2.02477 B6 2.03027 0.00018 0.00000 0.00023 0.00023 2.03050 B7 2.03257 0.00021 0.00000 0.00027 0.00027 2.03284 B8 4.81471 0.00058 0.00000 0.00095 0.00095 4.81566 B9 4.12049 0.00006 0.00000 0.00006 0.00006 4.12055 B10 2.54347 0.00017 0.00000 0.00020 0.00020 2.54367 B11 2.02514 -0.00028 0.00000 -0.00036 -0.00036 2.02478 B12 2.72330 -0.00009 0.00000 -0.00011 -0.00011 2.72319 B13 2.03247 0.00029 0.00000 0.00037 0.00037 2.03284 B14 2.03880 0.00015 0.00000 0.00020 0.00020 2.03899 B15 2.03858 -0.00030 0.00000 -0.00041 -0.00041 2.03817 A1 1.94798 -0.00007 0.00000 -0.00002 -0.00002 1.94796 A2 2.01699 -0.00003 0.00000 0.00005 0.00005 2.01704 A3 2.10537 0.00005 0.00000 0.00002 0.00002 2.10539 A4 2.11564 -0.00013 0.00000 -0.00016 -0.00016 2.11548 A5 2.11324 -0.00010 0.00000 -0.00013 -0.00013 2.11312 A6 2.04850 0.00002 0.00000 0.00006 0.00006 2.04856 A7 2.15848 0.00053 0.00000 0.00006 0.00006 2.15855 A8 1.72715 -0.00035 0.00000 -0.00008 -0.00008 1.72707 A9 1.72709 -0.00005 0.00000 -0.00005 -0.00005 1.72704 A10 1.56508 0.00009 0.00000 0.00012 0.00012 1.56519 A11 2.10545 -0.00002 0.00000 -0.00001 -0.00001 2.10544 A12 2.07894 0.00001 0.00000 -0.00002 -0.00002 2.07891 A13 2.02633 -0.00003 0.00000 -0.00002 -0.00002 2.02631 A14 2.01707 0.00000 0.00000 0.00004 0.00004 2.01711 D1 2.36621 0.00015 0.00000 0.00035 0.00035 2.36656 D2 0.71712 -0.00013 0.00000 -0.00026 -0.00026 0.71686 D3 -0.49509 -0.00001 0.00000 0.00003 0.00003 -0.49507 D4 2.98011 0.00015 0.00000 0.00023 0.00023 2.98034 D5 2.80315 0.00005 0.00000 0.00011 0.00011 2.80327 D6 1.15263 -0.00003 0.00000 0.00003 0.00003 1.15266 D7 1.16457 -0.00003 0.00000 0.00006 0.00006 1.16464 D8 -0.96884 -0.00009 0.00000 -0.00002 -0.00002 -0.96886 D9 1.15321 0.00002 0.00000 0.00000 0.00000 1.15320 D10 1.16452 0.00002 0.00000 0.00009 0.00009 1.16461 D11 -1.63280 -0.00002 0.00000 -0.00005 -0.00005 -1.63285 D12 -3.23501 0.00008 0.00000 0.00011 0.00011 -3.23490 D13 0.71725 -0.00018 0.00000 -0.00029 -0.00029 0.71696 Item Value Threshold Pt 10 Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.000947 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in energy=-4.035204D-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 H 1 1.078990( 1) 3 3 H 1 1.078552( 2) 2 111.610( 16) 4 4 C 1 1.441058( 3) 3 115.568( 17) 2 135.594( 30) 0 5 5 C 4 1.346058( 4) 1 120.630( 18) 3 41.073( 31) 0 6 6 H 5 1.071461( 5) 4 121.208( 19) 1 -28.365( 32) 0 7 7 H 5 1.074494( 6) 4 121.073( 20) 1 170.761( 33) 0 8 8 H 4 1.075735( 7) 1 117.374( 21) 5 160.615( 34) 0 9 9 H 5 2.548338( 8) 4 123.676( 22) 1 66.042( 35) 0 10 10 C 5 2.180502( 9) 4 98.954( 23) 1 66.729( 36) 0 11 11 C 10 1.346052( 10) 5 98.952( 24) 4 -55.511( 37) 0 12 12 H 10 1.071467( 11) 5 89.679( 25) 4 66.074( 38) 0 13 13 C 11 1.441048( 12) 10 120.633( 26) 5 66.727( 39) 0 14 14 H 11 1.075732( 13) 10 119.113( 27) 5 -93.556( 40) 0 15 15 H 13 1.078988( 14) 11 116.099( 28) 10 -185.346( 41) 0 16 16 H 13 1.078555( 15) 11 115.572( 29) 10 41.079( 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 1 0 0.000000 0.000000 1.078990 3 1 0 1.002745 0.000000 -0.397212 4 6 0 -0.920237 0.909620 -0.634353 5 6 0 -0.921134 1.062554 -1.971695 6 1 0 -0.031377 0.909209 -2.548624 7 1 0 -1.694384 1.621910 -2.465398 8 1 0 -1.788770 1.205967 -0.073076 9 1 0 -1.583140 -0.778939 -3.604079 10 6 0 -1.617252 -0.924159 -2.540005 11 6 0 -0.684305 -1.661392 -1.909171 12 1 0 -2.563756 -0.716751 -2.082671 13 6 0 -0.620551 -1.689719 -0.469813 14 1 0 0.194277 -1.967317 -2.449268 15 1 0 0.095862 -2.372371 -0.039752 16 1 0 -1.571093 -1.739535 0.037405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078990 0.000000 3 H 1.078552 1.784564 0.000000 4 C 1.441058 2.147042 2.140445 0.000000 5 C 2.421795 3.359194 2.703577 1.346058 0.000000 6 H 2.706128 3.739950 2.554338 2.110569 1.071461 7 H 3.402898 4.250202 3.765965 2.111726 1.074494 8 H 2.158563 2.445672 3.058100 1.075735 2.092394 9 H 4.012788 5.004419 4.192558 3.479934 2.548338 10 C 3.149794 4.070221 3.508564 2.734974 2.180502 11 C 2.621723 3.486775 2.809338 2.879397 2.734937 12 H 3.379955 4.133120 4.009294 2.728345 2.424140 13 C 1.860365 2.374663 2.344251 2.621726 3.149763 14 H 3.147538 4.044340 2.955485 3.579500 3.263792 15 H 2.374640 2.624675 2.564831 3.486757 4.070061 16 H 2.344294 2.564998 3.136800 2.809429 3.508651 6 7 8 9 10 6 H 0.000000 7 H 1.811204 0.000000 8 H 3.050382 2.430045 0.000000 9 H 2.524242 2.659520 4.055875 0.000000 10 C 2.424111 2.548329 3.263832 1.074479 0.000000 11 C 2.728224 3.479903 3.579503 2.111716 1.346052 12 H 3.045292 2.524208 2.887200 1.811120 1.071467 13 C 3.379794 4.012775 3.147560 3.402899 2.421816 14 H 2.887074 4.055842 4.432663 2.430030 2.092379 15 H 4.132723 5.004301 4.044435 4.250000 3.359069 16 H 4.009253 4.192676 2.955600 3.766071 2.703703 11 12 13 14 15 11 C 0.000000 12 H 2.110637 0.000000 13 C 1.441048 2.706293 0.000000 14 H 1.075732 3.050419 2.158529 0.000000 15 H 2.146830 3.740076 1.078988 2.445306 0.000000 16 H 2.140480 2.554640 1.078555 3.058097 1.784706 16 16 H 0.000000 Interatomic angles: H2-C1-H3=111.6097 H2-C1-C4=116.1166 H3-C1-C4=115.568 C1-C4-C5=120.63 C4-C5-H6=121.2083 C4-C5-H7=121.0727 H6-C5-H7=115.1317 C1-C4-H8=117.3738 C5-C4-H8=119.1138 C4-C5-H9=123.6757 H6-C5-H9= 76.5492 H7-C5-H9= 83.9675 C4-C5-C10= 98.9539 H6-C5-C10= 89.6775 H7-C5-C10= 97.1699 H9-C5-C10= 24.7299 C5-C10-C11= 98.952 C5-C10-H12= 89.679 C11-C10-H12=121.2148 C10-C11-C13=120.6329 C10-C11-H14=119.113 C13-C11-H14=117.3717 C11-C13-H15=116.0989 C11-C13-H16=115.5718 H15-C13-H16=111.6231 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 -0.897386 1.218661 -0.245488 2 1 0 -1.298924 2.120980 0.189032 3 1 0 -0.845921 1.284406 -1.320803 4 6 0 -1.412642 -0.021208 0.277853 5 6 0 -1.056062 -1.197804 -0.270184 6 1 0 -0.785293 -1.269160 -1.304409 7 1 0 -1.314424 -2.129181 0.199202 8 1 0 -1.811643 -0.008632 1.276775 9 1 0 1.315074 -2.128778 -0.199279 10 6 0 1.056431 -1.197517 0.270149 11 6 0 1.412630 -0.020779 -0.277818 12 1 0 0.785711 -1.269151 1.304374 13 6 0 0.897009 1.218920 0.245536 14 1 0 1.811625 -0.008031 -1.276737 15 1 0 1.298341 2.121178 -0.189296 16 1 0 0.845579 1.284735 1.320852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5826985 4.0234934 2.4645970 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 231.6998832046 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) = -231.631661619 A.U. after 8 cycles Convg = 0.6262D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006063330 -0.030776858 -0.005711520 2 1 0.000070594 -0.000232511 -0.000366526 3 1 -0.000052485 0.000186442 0.000297829 4 6 -0.003571229 0.002080326 -0.004783430 5 6 0.008654194 0.028495127 0.010922781 6 1 -0.000493522 -0.001011060 0.000064531 7 1 0.000229490 0.001098414 0.000271946 8 1 0.000030765 0.000414033 -0.000017281 9 1 -0.000298010 -0.001025655 -0.000448736 10 6 -0.007249531 -0.029842450 -0.007931379 11 6 -0.001370737 0.002624871 -0.005601690 12 1 0.000694351 0.000824770 0.000351615 13 6 0.009626427 0.027396268 0.013151214 14 1 -0.000155882 -0.000293146 -0.000250310 15 1 -0.000239925 0.000374533 0.000081847 16 1 0.000188830 -0.000313103 -0.000030892 ------------------------------------------------------------------- Cartesian Forces: Max 0.030776858 RMS 0.009277362 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000367( 1) 3 H 1 -0.000158( 2) 2 -0.000144( 16) 4 C 1 0.013051( 3) 3 -0.000116( 17) 2 0.000441( 30) 0 5 C 4 -0.007300( 4) 1 -0.027953( 18) 3 0.000788( 31) 0 6 H 5 -0.000300( 5) 4 -0.000055( 19) 1 0.001881( 32) 0 7 H 5 0.000282( 6) 4 -0.000690( 20) 1 0.001856( 33) 0 8 H 4 0.000080( 7) 1 0.000486( 21) 5 0.000596( 34) 0 9 H 5 0.001106( 8) 4 -0.001642( 22) 1 -0.000203( 35) 0 10 C 5 -0.001120( 9) 4 -0.123152( 23) 1 -0.067697( 36) 0 11 C 10 -0.007292( 10) 5 -0.124656( 24) 4 0.001524( 37) 0 12 H 10 -0.000304( 11) 5 -0.002159( 25) 4 -0.000481( 38) 0 13 C 11 0.013071( 12) 10 -0.028304( 26) 5 -0.063468( 39) 0 14 H 11 0.000082( 13) 10 -0.000243( 27) 5 -0.000692( 40) 0 15 H 13 -0.000364( 14) 11 0.000508( 28) 10 0.000185( 41) 0 16 H 13 -0.000166( 15) 11 0.000125( 29) 10 0.000590( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.124656261 RMS 0.031384626 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 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 143.91148 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 57 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03900 0.00000 0.00000 0.00000 0.00000 2.03899 B2 2.03817 0.00000 0.00000 0.00000 0.00000 2.03817 B3 2.72321 0.00000 0.00000 0.00000 0.00000 2.72321 B4 2.54368 -0.00002 0.00000 -0.00001 -0.00002 2.54366 B5 2.02477 0.00000 0.00001 0.00000 0.00001 2.02477 B6 2.03050 0.00000 -0.00001 0.00000 0.00000 2.03050 B7 2.03284 0.00000 -0.00001 0.00000 0.00000 2.03284 B8 4.81566 0.00000 -0.00003 0.00002 -0.00001 4.81566 B9 4.12055 0.00000 -0.00001 0.00000 -0.00001 4.12054 B10 2.54367 -0.00002 0.00000 -0.00001 -0.00001 2.54366 B11 2.02478 0.00000 0.00001 0.00000 0.00001 2.02479 B12 2.72319 0.00000 0.00000 0.00000 0.00000 2.72319 B13 2.03284 0.00000 -0.00001 0.00000 -0.00001 2.03283 B14 2.03899 0.00000 -0.00001 0.00000 0.00000 2.03899 B15 2.03817 0.00000 0.00001 0.00000 0.00001 2.03818 A1 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A2 2.01704 0.00000 0.00000 0.00000 0.00000 2.01704 A3 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A4 2.11548 0.00001 0.00000 0.00001 0.00001 2.11549 A5 2.11312 0.00000 0.00000 0.00000 0.00000 2.11312 A6 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A7 2.15855 -0.00001 0.00000 0.00000 0.00000 2.15855 A8 1.72707 0.00001 0.00000 0.00000 0.00000 1.72707 A9 1.72704 0.00000 0.00000 0.00000 0.00000 1.72704 A10 1.56519 0.00000 0.00000 0.00000 0.00000 1.56519 A11 2.10544 0.00000 0.00000 0.00000 0.00000 2.10544 A12 2.07891 0.00000 0.00000 0.00000 0.00000 2.07892 A13 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A14 2.01711 0.00000 0.00000 0.00000 0.00000 2.01711 D1 2.36656 -0.00001 0.00000 -0.00001 -0.00001 2.36655 D2 0.71686 0.00001 0.00000 0.00001 0.00001 0.71687 D3 -0.49507 0.00000 0.00000 0.00000 0.00000 -0.49507 D4 2.98034 0.00000 0.00000 0.00000 0.00000 2.98033 D5 2.80327 0.00000 0.00000 0.00000 0.00000 2.80327 D6 1.15266 0.00000 0.00000 0.00000 0.00000 1.15266 D7 1.16464 0.00001 0.00000 0.00000 0.00000 1.16464 D8 -0.96886 0.00000 0.00000 0.00000 0.00000 -0.96886 D9 1.15320 0.00000 0.00000 0.00001 0.00001 1.15321 D10 1.16461 0.00001 0.00000 0.00000 0.00000 1.16461 D11 -1.63285 0.00000 0.00000 0.00000 0.00000 -1.63285 D12 -3.23490 -0.00001 0.00000 -0.00001 0.00000 -3.23490 D13 0.71696 0.00001 0.00001 0.00001 0.00001 0.71697 Item Value Threshold Pt 10 Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in energy=-2.373913D-10 Optimization completed. -- Optimized point # 10 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.079 -DE/DX = -0.0004 ! ! B2 1.0786 -DE/DX = -0.0002 ! ! B3 1.4411 -DE/DX = 0.0131 ! ! B4 1.346 -DE/DX = -0.0073 ! ! B5 1.0715 -DE/DX = -0.0003 ! ! B6 1.0745 -DE/DX = 0.0003 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.5483 -DE/DX = 0.0011 ! ! B9 2.1805 -DE/DX = -0.0011 ! ! B10 1.346 -DE/DX = -0.0073 ! ! B11 1.0715 -DE/DX = -0.0003 ! ! B12 1.441 -DE/DX = 0.0131 ! ! B13 1.0757 -DE/DX = 0.0001 ! ! B14 1.079 -DE/DX = -0.0004 ! ! B15 1.0786 -DE/DX = -0.0002 ! ! A1 111.6099 -DE/DX = -0.0001 ! ! A2 115.5679 -DE/DX = -0.0001 ! ! A3 120.63 -DE/DX = -0.028 ! ! A4 121.2087 -DE/DX = -0.0001 ! ! A5 121.0729 -DE/DX = -0.0007 ! ! A6 117.3737 -DE/DX = 0.0005 ! ! A7 123.6758 -DE/DX = -0.0016 ! ! A8 98.9541 -DE/DX = -0.1232 ! ! A9 98.9522 -DE/DX = -0.1247 ! ! A10 89.6789 -DE/DX = -0.0022 ! ! A11 120.6329 -DE/DX = -0.0283 ! ! A12 119.1131 -DE/DX = -0.0002 ! ! A13 116.0991 -DE/DX = 0.0005 ! ! A14 115.5717 -DE/DX = 0.0001 ! ! D1 135.5931 -DE/DX = 0.0004 ! ! D2 41.0735 -DE/DX = 0.0008 ! ! D3 -28.3654 -DE/DX = 0.0019 ! ! D4 170.7606 -DE/DX = 0.0019 ! ! D5 160.6153 -DE/DX = 0.0006 ! ! D6 66.0425 -DE/DX = -0.0002 ! ! D7 66.7287 -DE/DX = -0.0677 ! ! D8 -55.5114 -DE/DX = 0.0015 ! ! D9 66.0741 -DE/DX = -0.0005 ! ! D10 66.7273 -DE/DX = -0.0635 ! ! D11 -93.5556 -DE/DX = -0.0007 ! ! D12 -185.3461 -DE/DX = 0.0002 ! ! D13 41.0795 -DE/DX = 0.0006 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.71698 NET REACTION COORDINATE UP TO THIS POINT = 0.99699 # OF POINTS ALONG THE PATH = 10 # 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 H 1 1.079304( 1) 3 3 H 1 1.078943( 2) 2 111.391( 16) 4 4 C 1 1.445477( 3) 3 115.269( 17) 2 134.609( 30) 0 5 5 C 4 1.343068( 4) 1 120.654( 18) 3 41.421( 31) 0 6 6 H 5 1.071279( 5) 4 121.348( 19) 1 -27.649( 32) 0 7 7 H 5 1.074436( 6) 4 121.211( 20) 1 170.221( 33) 0 8 8 H 4 1.075729( 7) 1 117.323( 21) 5 160.762( 34) 0 9 9 H 5 2.558471( 8) 4 123.292( 22) 1 65.941( 35) 0 10 10 C 5 2.195377( 9) 4 98.663( 23) 1 66.595( 36) 0 11 11 C 10 1.343063( 10) 5 98.661( 24) 4 -55.554( 37) 0 12 12 H 10 1.071272( 11) 5 89.090( 25) 4 66.038( 38) 0 13 13 C 11 1.445464( 12) 10 120.658( 26) 5 66.593( 39) 0 14 14 H 11 1.075732( 13) 10 119.180( 27) 5 -93.816( 40) 0 15 15 H 13 1.079307( 14) 11 115.825( 28) 10 -186.004( 41) 0 16 16 H 13 1.078935( 15) 11 115.274( 29) 10 41.429( 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 1 0 0.000000 0.000000 1.079304 3 1 0 1.004620 0.000000 -0.393518 4 6 0 -0.909332 0.930593 -0.629695 5 6 0 -0.903806 1.097929 -1.962287 6 1 0 -0.018431 0.929649 -2.541453 7 1 0 -1.671997 1.664563 -2.455462 8 1 0 -1.774670 1.232951 -0.066701 9 1 0 -1.585152 -0.736152 -3.610827 10 6 0 -1.623172 -0.891715 -2.548381 11 6 0 -0.697270 -1.634667 -1.920250 12 1 0 -2.564393 -0.668206 -2.088195 13 6 0 -0.633257 -1.666721 -0.476560 14 1 0 0.178806 -1.947638 -2.460379 15 1 0 0.072479 -2.364649 -0.052605 16 1 0 -1.586761 -1.717332 0.025804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079304 0.000000 3 H 1.078943 1.782826 0.000000 4 C 1.445477 2.147922 2.141260 0.000000 5 C 2.423403 3.357617 2.703437 1.343068 0.000000 6 H 2.706209 3.738244 2.554311 2.109152 1.071279 7 H 3.405236 4.249814 3.766518 2.110401 1.074436 8 H 2.161960 2.446007 3.058011 1.075729 2.090426 9 H 4.011570 5.005193 4.195225 3.481654 2.558471 10 C 3.150252 4.073075 3.513386 2.740754 2.195377 11 C 2.616426 3.486495 2.810601 2.879420 2.740713 12 H 3.373895 4.129850 4.007029 2.724446 2.427475 13 C 1.845558 2.366366 2.338268 2.616431 3.150218 14 H 3.143045 4.044085 2.957562 3.580456 3.270417 15 H 2.366344 2.622601 2.564503 3.486489 4.073017 16 H 2.338313 2.564547 3.136928 2.810711 3.513492 6 7 8 9 10 6 H 0.000000 7 H 1.811566 0.000000 8 H 3.049715 2.429611 0.000000 9 H 2.524494 2.665678 4.058831 0.000000 10 C 2.427471 2.558432 3.270457 1.074447 0.000000 11 C 2.724414 3.481588 3.580456 2.110382 1.343063 12 H 3.039820 2.524493 2.885220 1.811611 1.071272 13 C 3.373860 4.011544 3.143073 3.405244 2.423429 14 H 2.885179 4.058755 4.434175 2.429563 2.090417 15 H 4.129773 5.005143 4.044117 4.249786 3.357627 16 H 4.007115 4.195373 2.957708 3.766669 2.703589 11 12 13 14 15 11 C 0.000000 12 H 2.109123 0.000000 13 C 1.445464 2.706231 0.000000 14 H 1.075732 3.049690 2.161920 0.000000 15 H 2.147903 3.738267 1.079307 2.445931 0.000000 16 H 2.141297 2.554490 1.078935 3.058002 1.782763 16 16 H 0.000000 Interatomic angles: H2-C1-H3=111.3907 H2-C1-C4=115.8255 H3-C1-C4=115.2689 C1-C4-C5=120.6543 C4-C5-H6=121.3485 C4-C5-H7=121.2111 H6-C5-H7=115.1879 C1-C4-H8=117.3234 C5-C4-H8=119.1809 C4-C5-H9=123.2921 H6-C5-H9= 76.0624 H7-C5-H9= 83.7939 C4-C5-C10= 98.6628 H6-C5-C10= 89.09 H7-C5-C10= 96.9578 H9-C5-C10= 24.6366 C5-C10-C11= 98.6608 C5-C10-H12= 89.0904 C11-C10-H12=121.3467 C10-C11-C13=120.6577 C10-C11-H14=119.1802 C13-C11-H14=117.3206 C11-C13-H15=115.8246 C11-C13-H16=115.2737 H15-C13-H16=111.3852 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 -0.889952 1.219730 -0.244409 2 1 0 -1.297924 2.120387 0.188341 3 1 0 -0.846491 1.284889 -1.320506 4 6 0 -1.412642 -0.022598 0.277914 5 6 0 -1.063433 -1.197303 -0.271588 6 1 0 -0.782507 -1.268559 -1.302919 7 1 0 -1.317727 -2.129368 0.198520 8 1 0 -1.812887 -0.008949 1.276318 9 1 0 1.318207 -2.129095 -0.198585 10 6 0 1.063687 -1.197112 0.271589 11 6 0 1.412628 -0.022319 -0.277883 12 1 0 0.782785 -1.268424 1.302915 13 6 0 0.889697 1.219909 0.244399 14 1 0 1.812868 -0.008567 -1.276291 15 1 0 1.297474 2.120628 -0.188415 16 1 0 0.846290 1.285217 1.320481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5816492 4.0214594 2.4633651 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 231.6933902248 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) = -231.633556373 A.U. after 10 cycles Convg = 0.6999D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006758383 -0.031303443 -0.006103225 2 1 0.000062428 -0.000336925 -0.000401893 3 1 -0.000116542 0.000053878 0.000259815 4 6 -0.003540946 0.001903912 -0.004308486 5 6 0.009162770 0.029357105 0.010911822 6 1 -0.000487353 -0.000968059 0.000088216 7 1 0.000317138 0.001312026 0.000355686 8 1 0.000065233 0.000447691 0.000019662 9 1 -0.000391909 -0.001242692 -0.000491719 10 6 -0.008121275 -0.030382141 -0.008709267 11 6 -0.000929969 0.002520604 -0.005245465 12 1 0.000682527 0.000772832 0.000338415 13 6 0.010203107 0.027893887 0.013443348 14 1 -0.000170331 -0.000344626 -0.000240105 15 1 -0.000200344 0.000477121 0.000096446 16 1 0.000223847 -0.000161170 -0.000013250 ------------------------------------------------------------------- Cartesian Forces: Max 0.031303443 RMS 0.009500335 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000402( 1) 3 H 1 -0.000203( 2) 2 -0.000127( 16) 4 C 1 0.013329( 3) 3 -0.000061( 17) 2 0.000640( 30) 0 5 C 4 -0.006767( 4) 1 -0.028655( 18) 3 0.000682( 31) 0 6 H 5 -0.000298( 5) 4 -0.000130( 19) 1 0.001804( 32) 0 7 H 5 0.000302( 6) 4 -0.000818( 20) 1 0.002261( 33) 0 8 H 4 0.000084( 7) 1 0.000458( 21) 5 0.000693( 34) 0 9 H 5 0.001312( 8) 4 -0.002249( 22) 1 -0.000176( 35) 0 10 C 5 -0.001169( 9) 4 -0.127234( 23) 1 -0.070799( 36) 0 11 C 10 -0.006756( 10) 5 -0.129034( 24) 4 0.001199( 37) 0 12 H 10 -0.000293( 11) 5 -0.002063( 25) 4 -0.000466( 38) 0 13 C 11 0.013337( 12) 10 -0.028981( 26) 5 -0.066134( 39) 0 14 H 11 0.000082( 13) 10 -0.000184( 27) 5 -0.000775( 40) 0 15 H 13 -0.000402( 14) 11 0.000571( 28) 10 0.000355( 41) 0 16 H 13 -0.000196( 15) 11 0.000190( 29) 10 0.000314( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.129034391 RMS 0.032498744 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 143.92564 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 57 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03959 0.00000 0.00000 -0.00001 -0.00001 2.03958 B2 2.03891 -0.00001 0.00000 -0.00001 -0.00001 2.03890 B3 2.73156 -0.00006 0.00000 -0.00012 -0.00012 2.73144 B4 2.53803 0.00027 0.00000 0.00024 0.00024 2.53828 B5 2.02442 0.00002 0.00000 0.00002 0.00002 2.02444 B6 2.03039 0.00001 0.00000 0.00000 0.00000 2.03039 B7 2.03283 -0.00001 0.00000 -0.00001 -0.00001 2.03283 B8 4.83481 0.00018 0.00000 0.00044 0.00044 4.83525 B9 4.14866 0.00007 0.00000 0.00007 0.00007 4.14873 B10 2.53802 0.00027 0.00000 0.00025 0.00025 2.53827 B11 2.02441 0.00003 0.00000 0.00003 0.00003 2.02444 B12 2.73153 -0.00008 0.00000 -0.00012 -0.00012 2.73141 B13 2.03284 -0.00001 0.00000 -0.00001 -0.00001 2.03283 B14 2.03960 0.00000 0.00000 -0.00001 -0.00001 2.03958 B15 2.03889 0.00001 0.00000 0.00000 0.00000 2.03889 A1 1.94413 -0.00005 0.00000 0.00000 0.00000 1.94414 A2 2.01182 -0.00002 0.00000 0.00006 0.00006 2.01188 A3 2.10581 0.00002 0.00000 0.00002 0.00002 2.10584 A4 2.11793 -0.00012 0.00000 -0.00016 -0.00016 2.11777 A5 2.11553 -0.00009 0.00000 -0.00011 -0.00011 2.11543 A6 2.04768 0.00002 0.00000 0.00006 0.00006 2.04773 A7 2.15185 -0.00014 0.00000 -0.00011 -0.00011 2.15174 A8 1.72199 -0.00007 0.00000 -0.00005 -0.00005 1.72194 A9 1.72196 -0.00011 0.00000 -0.00005 -0.00005 1.72190 A10 1.55492 0.00007 0.00000 0.00010 0.00010 1.55502 A11 2.10587 0.00004 0.00000 0.00002 0.00002 2.10590 A12 2.08009 -0.00001 0.00000 -0.00005 -0.00005 2.08004 A13 2.02152 -0.00001 0.00000 0.00001 0.00001 2.02153 A14 2.01190 0.00001 0.00000 0.00005 0.00005 2.01195 D1 2.34937 0.00017 0.00000 0.00037 0.00037 2.34973 D2 0.72294 -0.00013 0.00000 -0.00027 -0.00027 0.72267 D3 -0.48257 -0.00003 0.00000 0.00001 0.00001 -0.48255 D4 2.97091 0.00017 0.00000 0.00026 0.00026 2.97117 D5 2.80582 0.00004 0.00000 0.00011 0.00011 2.80593 D6 1.15089 -0.00002 0.00000 0.00003 0.00003 1.15091 D7 1.16230 -0.00008 0.00000 0.00005 0.00005 1.16235 D8 -0.96960 -0.00002 0.00000 0.00002 0.00002 -0.96957 D9 1.15258 0.00000 0.00000 -0.00001 -0.00001 1.15256 D10 1.16227 -0.00005 0.00000 0.00005 0.00005 1.16232 D11 -1.63740 -0.00005 0.00000 -0.00009 -0.00009 -1.63748 D12 -3.24637 0.00009 0.00000 0.00011 0.00011 -3.24626 D13 0.72307 -0.00019 0.00000 -0.00029 -0.00029 0.72278 Item Value Threshold Pt 11 Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.000445 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in energy=-4.201315D-08 Optimization completed. -- Optimized point # 11 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0793 -DE/DX = -0.0004 ! ! B2 1.0789 -DE/DX = -0.0002 ! ! B3 1.4454 -DE/DX = 0.0133 ! ! B4 1.3432 -DE/DX = -0.0068 ! ! B5 1.0713 -DE/DX = -0.0003 ! ! B6 1.0744 -DE/DX = 0.0003 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.5587 -DE/DX = 0.0013 ! ! B9 2.1954 -DE/DX = -0.0012 ! ! B10 1.3432 -DE/DX = -0.0068 ! ! B11 1.0713 -DE/DX = -0.0003 ! ! B12 1.4454 -DE/DX = 0.0133 ! ! B13 1.0757 -DE/DX = 0.0001 ! ! B14 1.0793 -DE/DX = -0.0004 ! ! B15 1.0789 -DE/DX = -0.0002 ! ! A1 111.3908 -DE/DX = -0.0001 ! ! A2 115.2721 -DE/DX = -0.0001 ! ! A3 120.6557 -DE/DX = -0.0287 ! ! A4 121.3394 -DE/DX = -0.0001 ! ! A5 121.2051 -DE/DX = -0.0008 ! ! A6 117.3265 -DE/DX = 0.0005 ! ! A7 123.2855 -DE/DX = -0.0022 ! ! A8 98.6598 -DE/DX = -0.1272 ! ! A9 98.6578 -DE/DX = -0.129 ! ! A10 89.0959 -DE/DX = -0.0021 ! ! A11 120.659 -DE/DX = -0.029 ! ! A12 119.1775 -DE/DX = -0.0002 ! ! A13 115.8251 -DE/DX = 0.0006 ! ! A14 115.2764 -DE/DX = 0.0002 ! ! D1 134.6299 -DE/DX = 0.0006 ! ! D2 41.4057 -DE/DX = 0.0007 ! ! D3 -27.6484 -DE/DX = 0.0018 ! ! D4 170.2357 -DE/DX = 0.0023 ! ! D5 160.7679 -DE/DX = 0.0007 ! ! D6 65.9425 -DE/DX = -0.0002 ! ! D7 66.5975 -DE/DX = -0.0708 ! ! D8 -55.5524 -DE/DX = 0.0012 ! ! D9 66.0371 -DE/DX = -0.0005 ! ! D10 66.5959 -DE/DX = -0.0661 ! ! D11 -93.821 -DE/DX = -0.0008 ! ! D12 -185.997 -DE/DX = 0.0004 ! ! D13 41.4122 -DE/DX = 0.0003 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 3.54718 NET REACTION COORDINATE UP TO THIS POINT = 1.09698 # OF POINTS ALONG THE PATH = 11 # 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 H 1 1.079599( 1) 3 3 H 1 1.079310( 2) 2 111.171( 16) 4 4 C 1 1.449621( 3) 3 114.984( 17) 2 133.712( 30) 0 5 5 C 4 1.340653( 4) 1 120.684( 18) 3 41.704( 31) 0 6 6 H 5 1.071159( 5) 4 121.448( 19) 1 -26.929( 32) 0 7 7 H 5 1.074358( 6) 4 121.323( 20) 1 169.742( 33) 0 8 8 H 4 1.075691( 7) 1 117.288( 21) 5 160.934( 34) 0 9 9 H 5 2.569551( 8) 4 122.880( 22) 1 65.845( 35) 0 10 10 C 5 2.210409( 9) 4 98.359( 23) 1 66.472( 36) 0 11 11 C 10 1.340650( 10) 5 98.357( 24) 4 -55.590( 37) 0 12 12 H 10 1.071183( 11) 5 88.525( 25) 4 65.997( 38) 0 13 13 C 11 1.449617( 12) 10 120.687( 26) 5 66.471( 39) 0 14 14 H 11 1.075681( 13) 10 119.235( 27) 5 -94.097( 40) 0 15 15 H 13 1.079594( 14) 11 115.550( 28) 10 -186.633( 41) 0 16 16 H 13 1.079329( 15) 11 114.987( 29) 10 41.708( 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 1 0 0.000000 0.000000 1.079599 3 1 0 1.006465 0.000000 -0.389792 4 6 0 -0.898878 0.949764 -0.625595 5 6 0 -0.886491 1.130749 -1.953917 6 1 0 -0.005056 0.948325 -2.534584 7 1 0 -1.649746 1.704308 -2.446581 8 1 0 -1.761401 1.257772 -0.061419 9 1 0 -1.584949 -0.698693 -3.617615 10 6 0 -1.626983 -0.862783 -2.556753 11 6 0 -0.707062 -1.610028 -1.930085 12 1 0 -2.563176 -0.624394 -2.093991 13 6 0 -0.643369 -1.644762 -0.482285 14 1 0 0.166745 -1.929581 -2.469934 15 1 0 0.052472 -2.356208 -0.063747 16 1 0 -1.599920 -1.695871 0.015057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079599 0.000000 3 H 1.079310 1.781034 0.000000 4 C 1.449621 2.148888 2.141959 0.000000 5 C 2.425335 3.356588 2.703399 1.340653 0.000000 6 H 2.706190 3.736531 2.553944 2.107881 1.071159 7 H 3.407651 4.249738 3.767029 2.109297 1.074358 8 H 2.165248 2.446722 3.057925 1.075691 2.088816 9 H 4.010907 5.006402 4.197909 3.484292 2.569551 10 C 3.150945 4.076092 3.517835 2.746786 2.210409 11 C 2.611007 3.485732 2.810849 2.879414 2.746747 12 H 3.368165 4.126914 4.004560 2.721038 2.431341 13 C 1.830783 2.357679 2.331469 2.611013 3.150916 14 H 3.138735 4.043547 2.958953 3.581587 3.277377 15 H 2.357654 2.619487 2.562835 3.485712 4.075937 16 H 2.331512 2.563001 3.135781 2.810921 3.517900 6 7 8 9 10 6 H 0.000000 7 H 1.812253 0.000000 8 H 3.049107 2.429169 0.000000 9 H 2.526201 2.673936 4.062687 0.000000 10 C 2.431307 2.569555 3.277425 1.074300 0.000000 11 C 2.720920 3.484285 3.581595 2.109259 1.340650 12 H 3.035053 2.526169 2.883876 1.812147 1.071183 13 C 3.368008 4.010926 3.138762 3.407626 2.425367 14 H 2.883754 4.062676 4.435979 2.429133 2.088793 15 H 4.126534 5.006320 4.043636 4.249527 3.356481 16 H 4.004502 4.198020 2.959043 3.767081 2.703512 11 12 13 14 15 11 C 0.000000 12 H 2.107960 0.000000 13 C 1.449617 2.706364 0.000000 14 H 1.075681 3.049150 2.165215 0.000000 15 H 2.148696 3.736668 1.079594 2.446386 0.000000 16 H 2.141995 2.554215 1.079329 3.057926 1.781194 16 16 H 0.000000 Interatomic angles: H2-C1-H3=111.1708 H2-C1-C4=115.5664 H3-C1-C4=114.9844 C1-C4-C5=120.6843 C4-C5-H6=121.4476 C4-C5-H7=121.3225 H6-C5-H7=115.273 C1-C4-H8=117.2876 C5-C4-H8=119.236 C4-C5-H9=122.8803 H6-C5-H9= 75.6075 H7-C5-H9= 83.6892 C4-C5-C10= 98.3587 H6-C5-C10= 88.5233 H7-C5-C10= 96.8011 H9-C5-C10= 24.5285 C5-C10-C11= 98.3567 C5-C10-H12= 88.5247 C11-C10-H12=121.4537 C10-C11-C13=120.6874 C10-C11-H14=119.2348 C13-C11-H14=117.2857 C11-C13-H15=115.5504 C11-C13-H16=114.9866 H15-C13-H16=111.1847 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 -0.882668 1.220687 -0.243202 2 1 0 -1.296516 2.119984 0.187529 3 1 0 -0.846273 1.285225 -1.319965 4 6 0 -1.412616 -0.023856 0.278017 5 6 0 -1.070736 -1.197160 -0.273186 6 1 0 -0.779892 -1.267790 -1.301682 7 1 0 -1.321982 -2.129666 0.197507 8 1 0 -1.814393 -0.009340 1.275752 9 1 0 1.322607 -2.129246 -0.197562 10 6 0 1.071093 -1.196885 0.273145 11 6 0 1.412606 -0.023443 -0.277986 12 1 0 0.780290 -1.267790 1.301658 13 6 0 0.882305 1.220938 0.243248 14 1 0 1.814374 -0.008763 -1.275712 15 1 0 1.295947 2.120186 -0.187772 16 1 0 0.845931 1.285515 1.320029 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5800014 4.0190586 2.4618553 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 231.6772370971 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) = -231.635492977 A.U. after 10 cycles Convg = 0.6773D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007267322 -0.031505288 -0.006467541 2 1 0.000023159 -0.000406470 -0.000430583 3 1 -0.000169378 -0.000033400 0.000220388 4 6 -0.003473296 0.001793591 -0.004114088 5 6 0.009619935 0.029818046 0.011203138 6 1 -0.000533578 -0.000871588 0.000085724 7 1 0.000417978 0.001512917 0.000395945 8 1 0.000084015 0.000474485 0.000078039 9 1 -0.000490139 -0.001423957 -0.000619400 10 6 -0.008674528 -0.030809734 -0.009070659 11 6 -0.000785550 0.002554680 -0.005018272 12 1 0.000716879 0.000697722 0.000272175 13 6 0.010573197 0.028131098 0.013551469 14 1 -0.000148100 -0.000404637 -0.000232544 15 1 -0.000186881 0.000552027 0.000148556 16 1 0.000293609 -0.000079492 -0.000002347 ------------------------------------------------------------------- Cartesian Forces: Max 0.031505288 RMS 0.009640676 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000431( 1) 3 H 1 -0.000238( 2) 2 -0.000047( 16) 4 C 1 0.013451( 3) 3 0.000004( 17) 2 0.000773( 30) 0 5 C 4 -0.006509( 4) 1 -0.029107( 18) 3 0.000633( 31) 0 6 H 5 -0.000337( 5) 4 -0.000075( 19) 1 0.001671( 32) 0 7 H 5 0.000329( 6) 4 -0.000844( 20) 1 0.002652( 33) 0 8 H 4 0.000109( 7) 1 0.000400( 21) 5 0.000782( 34) 0 9 H 5 0.001548( 8) 4 -0.002449( 22) 1 -0.000107( 35) 0 10 C 5 -0.001082( 9) 4 -0.129965( 23) 1 -0.072849( 36) 0 11 C 10 -0.006505( 10) 5 -0.131653( 24) 4 0.001110( 37) 0 12 H 10 -0.000354( 11) 5 -0.001929( 25) 4 -0.000412( 38) 0 13 C 11 0.013464( 12) 10 -0.029352( 26) 5 -0.067789( 39) 0 14 H 11 0.000117( 13) 10 -0.000097( 27) 5 -0.000839( 40) 0 15 H 13 -0.000427( 14) 11 0.000703( 28) 10 0.000454( 41) 0 16 H 13 -0.000258( 15) 11 0.000273( 29) 10 0.000169( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.131653202 RMS 0.033205986 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 143.27981 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 58 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 B2 2.03960 -0.00001 0.00000 -0.00001 -0.00001 2.03959 B3 2.73939 -0.00005 0.00000 -0.00008 -0.00008 2.73931 B4 2.53347 0.00014 0.00000 0.00011 0.00011 2.53357 B5 2.02420 -0.00001 0.00000 -0.00002 -0.00002 2.02418 B6 2.03024 0.00003 0.00000 0.00004 0.00004 2.03028 B7 2.03276 0.00002 0.00000 0.00003 0.00003 2.03279 B8 4.85575 0.00022 0.00000 0.00048 0.00048 4.85623 B9 4.17707 0.00006 0.00000 0.00006 0.00006 4.17713 B10 2.53346 0.00012 0.00000 0.00011 0.00011 2.53357 B11 2.02424 -0.00003 0.00000 -0.00005 -0.00005 2.02420 B12 2.73938 -0.00007 0.00000 -0.00009 -0.00009 2.73929 B13 2.03274 0.00004 0.00000 0.00005 0.00005 2.03279 B14 2.04014 0.00001 0.00000 0.00001 0.00001 2.04014 B15 2.03964 -0.00003 0.00000 -0.00005 -0.00005 2.03959 A1 1.94030 -0.00002 0.00000 0.00004 0.00004 1.94034 A2 2.00686 -0.00002 0.00000 0.00003 0.00003 2.00688 A3 2.10634 0.00003 0.00000 0.00003 0.00003 2.10637 A4 2.11966 -0.00004 0.00000 -0.00006 -0.00006 2.11960 A5 2.11748 -0.00003 0.00000 -0.00004 -0.00004 2.11744 A6 2.04706 -0.00001 0.00000 0.00001 0.00001 2.04706 A7 2.14467 -0.00004 0.00000 -0.00007 -0.00007 2.14460 A8 1.71668 -0.00005 0.00000 -0.00003 -0.00003 1.71665 A9 1.71665 -0.00005 0.00000 -0.00004 -0.00004 1.71661 A10 1.54505 0.00008 0.00000 0.00009 0.00009 1.54514 A11 2.10639 0.00005 0.00000 0.00003 0.00003 2.10642 A12 2.08104 0.00002 0.00000 0.00000 0.00000 2.08104 A13 2.01673 0.00004 0.00000 0.00006 0.00006 2.01680 A14 2.00689 0.00003 0.00000 0.00005 0.00005 2.00694 D1 2.33372 0.00014 0.00000 0.00029 0.00029 2.33401 D2 0.72787 -0.00010 0.00000 -0.00022 -0.00022 0.72765 D3 -0.46999 -0.00006 0.00000 -0.00003 -0.00003 -0.47002 D4 2.96255 0.00018 0.00000 0.00026 0.00026 2.96281 D5 2.80883 0.00004 0.00000 0.00011 0.00011 2.80893 D6 1.14922 0.00001 0.00000 0.00004 0.00004 1.14925 D7 1.16016 -0.00005 0.00000 0.00004 0.00004 1.16020 D8 -0.97023 -0.00003 0.00000 0.00002 0.00002 -0.97022 D9 1.15187 0.00004 0.00000 0.00003 0.00003 1.15190 D10 1.16014 -0.00002 0.00000 0.00004 0.00004 1.16017 D11 -1.64230 -0.00004 0.00000 -0.00007 -0.00007 -1.64238 D12 -3.25737 0.00006 0.00000 0.00008 0.00008 -3.25729 D13 0.72794 -0.00012 0.00000 -0.00019 -0.00019 0.72776 Item Value Threshold Pt 12 Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.000482 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in energy=-1.985012D-08 Optimization completed. -- Optimized point # 12 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0796 -DE/DX = -0.0004 ! ! B2 1.0793 -DE/DX = -0.0002 ! ! B3 1.4496 -DE/DX = 0.0135 ! ! B4 1.3407 -DE/DX = -0.0065 ! ! B5 1.0712 -DE/DX = -0.0003 ! ! B6 1.0744 -DE/DX = 0.0003 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.5698 -DE/DX = 0.0015 ! ! B9 2.2104 -DE/DX = -0.0011 ! ! B10 1.3407 -DE/DX = -0.0065 ! ! B11 1.0712 -DE/DX = -0.0004 ! ! B12 1.4496 -DE/DX = 0.0135 ! ! B13 1.0757 -DE/DX = 0.0001 ! ! B14 1.0796 -DE/DX = -0.0004 ! ! B15 1.0793 -DE/DX = -0.0003 ! ! A1 111.173 -DE/DX = 0.0 ! ! A2 114.986 -DE/DX = 0.0 ! ! A3 120.6858 -DE/DX = -0.0291 ! ! A4 121.4444 -DE/DX = -0.0001 ! ! A5 121.3204 -DE/DX = -0.0008 ! ! A6 117.2881 -DE/DX = 0.0004 ! ! A7 122.8765 -DE/DX = -0.0024 ! ! A8 98.3567 -DE/DX = -0.13 ! ! A9 98.3546 -DE/DX = -0.1317 ! ! A10 88.5299 -DE/DX = -0.0019 ! ! A11 120.6892 -DE/DX = -0.0294 ! ! A12 119.2346 -DE/DX = -0.0001 ! ! A13 115.5541 -DE/DX = 0.0007 ! ! A14 114.9894 -DE/DX = 0.0003 ! ! D1 133.7287 -DE/DX = 0.0008 ! ! D2 41.6915 -DE/DX = 0.0006 ! ! D3 -26.9304 -DE/DX = 0.0017 ! ! D4 169.7567 -DE/DX = 0.0027 ! ! D5 160.94 -DE/DX = 0.0008 ! ! D6 65.8472 -DE/DX = -0.0001 ! ! D7 66.4746 -DE/DX = -0.0728 ! ! D8 -55.5893 -DE/DX = 0.0011 ! ! D9 65.9991 -DE/DX = -0.0004 ! ! D10 66.4729 -DE/DX = -0.0678 ! ! D11 -94.1012 -DE/DX = -0.0008 ! ! D12 -186.6287 -DE/DX = 0.0005 ! ! D13 41.6973 -DE/DX = 0.0002 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 4.89891 NET REACTION COORDINATE UP TO THIS POINT = 1.19698 # 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 H 1 1.079902( 1) 3 3 H 1 1.079662( 2) 2 110.960( 16) 4 4 C 1 1.453711( 3) 3 114.700( 17) 2 132.842( 30) 0 5 5 C 4 1.338216( 4) 1 120.718( 18) 3 41.966( 31) 0 6 6 H 5 1.070966( 5) 4 121.552( 19) 1 -26.218( 32) 0 7 7 H 5 1.074390( 6) 4 121.437( 20) 1 169.295( 33) 0 8 8 H 4 1.075763( 7) 1 117.247( 21) 5 161.118( 34) 0 9 9 H 5 2.581270( 8) 4 122.468( 22) 1 65.755( 35) 0 10 10 C 5 2.225485( 9) 4 98.052( 23) 1 66.354( 36) 0 11 11 C 10 1.338207( 10) 5 98.050( 24) 4 -55.626( 37) 0 12 12 H 10 1.070904( 11) 5 87.971( 25) 4 65.966( 38) 0 13 13 C 11 1.453695( 12) 10 120.722( 26) 5 66.352( 39) 0 14 14 H 11 1.075794( 13) 10 119.294( 27) 5 -94.385( 40) 0 15 15 H 13 1.079915( 14) 11 115.291( 28) 10 -187.257( 41) 0 16 16 H 13 1.079594( 15) 11 114.706( 29) 10 41.975( 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 1 0 0.000000 0.000000 1.079902 3 1 0 1.008221 0.000000 -0.386213 4 6 0 -0.888518 0.968379 -0.621333 5 6 0 -0.869331 1.162715 -1.945223 6 1 0 0.007742 0.966788 -2.527737 7 1 0 -1.627587 1.743333 -2.437407 8 1 0 -1.748189 1.281887 -0.055696 9 1 0 -1.584849 -0.662624 -3.624249 10 6 0 -1.630581 -0.834705 -2.564576 11 6 0 -0.716359 -1.585792 -1.939385 12 1 0 -2.561444 -0.581940 -2.099345 13 6 0 -0.652773 -1.623084 -0.487560 14 1 0 0.155269 -1.911912 -2.479054 15 1 0 0.033258 -2.347494 -0.074270 16 1 0 -1.612093 -1.674746 0.004943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079902 0.000000 3 H 1.079662 1.779326 0.000000 4 C 1.453711 2.149749 2.142581 0.000000 5 C 2.427249 3.355447 2.703261 1.338216 0.000000 6 H 2.706325 3.734943 2.553774 2.106576 1.070966 7 H 3.410162 4.249672 3.767505 2.108294 1.074390 8 H 2.168525 2.447239 3.057821 1.075763 2.087320 9 H 4.010736 5.007979 4.200948 3.487486 2.581270 10 C 3.151599 4.078939 3.522112 2.752810 2.225485 11 C 2.605594 3.484824 2.810917 2.879356 2.752767 12 H 3.362573 4.123985 4.001997 2.717846 2.435327 13 C 1.816102 2.348925 2.324558 2.605599 3.151564 14 H 3.134521 4.042979 2.960222 3.582833 3.284526 15 H 2.348904 2.616093 2.560974 3.484818 4.078811 16 H 2.324573 2.561084 3.134297 2.811030 3.522219 6 7 8 9 10 6 H 0.000000 7 H 1.812591 0.000000 8 H 3.048536 2.428997 0.000000 9 H 2.528571 2.683105 4.067232 0.000000 10 C 2.435331 2.581174 3.284550 1.074528 0.000000 11 C 2.717747 3.487325 3.582811 2.108384 1.338207 12 H 3.030313 2.528491 2.883008 1.812617 1.070904 13 C 3.362445 4.010602 3.134533 3.410288 2.427271 14 H 2.882888 4.067078 4.438036 2.429034 2.087331 15 H 4.123665 5.007762 4.043056 4.249636 3.355371 16 H 4.002004 4.201021 2.960384 3.767781 2.703412 11 12 13 14 15 11 C 0.000000 12 H 2.106572 0.000000 13 C 1.453695 2.706447 0.000000 14 H 1.075794 3.048530 2.168502 0.000000 15 H 2.149597 3.735048 1.079915 2.446958 0.000000 16 H 2.142583 2.554118 1.079594 3.057786 1.779338 16 16 H 0.000000 Interatomic angles: H2-C1-H3=110.96 H2-C1-C4=115.3034 H3-C1-C4=114.7003 C1-C4-C5=120.7179 C4-C5-H6=121.5516 C4-C5-H7=121.4371 H6-C5-H7=115.3203 C1-C4-H8=117.2473 C5-C4-H8=119.2951 C4-C5-H9=122.4685 H6-C5-H9= 75.158 H7-C5-H9= 83.6005 C4-C5-C10= 98.0524 H6-C5-C10= 87.9693 H7-C5-C10= 96.669 H9-C5-C10= 24.4224 C5-C10-C11= 98.0504 C5-C10-H12= 87.9705 C11-C10-H12=121.5571 C10-C11-C13=120.7215 C10-C11-H14=119.2944 C13-C11-H14=117.2443 C11-C13-H15=115.2906 C11-C13-H16=114.7062 H15-C13-H16=110.9653 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 0.875452 1.221586 0.242008 2 1 0 1.295019 2.119487 -0.186857 3 1 0 0.845952 1.285458 1.319375 4 6 0 1.412569 -0.025104 -0.278131 5 6 0 1.078057 -1.196971 0.274725 6 1 0 0.777599 -1.267330 1.300270 7 1 0 1.326649 -2.130057 -0.196304 8 1 0 1.815978 -0.009582 -1.275271 9 1 0 -1.327555 -2.129635 0.196446 10 6 0 -1.078537 -1.196573 -0.274719 11 6 0 -1.412554 -0.024548 0.278079 12 1 0 -0.778148 -1.267208 -1.300201 13 6 0 -0.874955 1.221924 -0.242039 14 1 0 -1.815966 -0.008823 1.275247 15 1 0 -1.294210 2.119860 0.187091 16 1 0 -0.845512 1.285950 -1.319331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5785925 4.0163804 2.4602713 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 231.6632682595 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) = -231.637451610 A.U. after 13 cycles Convg = 0.3672D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007747000 -0.031378006 -0.006779789 2 1 -0.000003646 -0.000482492 -0.000466460 3 1 -0.000219669 -0.000138201 0.000182130 4 6 -0.003430086 0.001609891 -0.003608860 5 6 0.009908010 0.030198631 0.011147877 6 1 -0.000494940 -0.000803653 0.000079521 7 1 0.000545768 0.001676730 0.000506236 8 1 0.000163271 0.000479661 0.000086199 9 1 -0.000583657 -0.001656196 -0.000485189 10 6 -0.009205958 -0.030890082 -0.009826558 11 6 -0.000345261 0.002387453 -0.004660398 12 1 0.000611875 0.000651590 0.000283350 13 6 0.010915704 0.028085969 0.013515422 14 1 -0.000227634 -0.000423507 -0.000175749 15 1 -0.000159950 0.000644540 0.000159256 16 1 0.000273173 0.000037672 0.000043013 ------------------------------------------------------------------- Cartesian Forces: Max 0.031378006 RMS 0.009699778 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000466( 1) 3 H 1 -0.000270( 2) 2 0.000007( 16) 4 C 1 0.013425( 3) 3 0.000080( 17) 2 0.000919( 30) 0 5 C 4 -0.005969( 4) 1 -0.029279( 18) 3 0.000557( 31) 0 6 H 5 -0.000302( 5) 4 -0.000106( 19) 1 0.001546( 32) 0 7 H 5 0.000289( 6) 4 -0.000952( 20) 1 0.003031( 33) 0 8 H 4 0.000055( 7) 1 0.000361( 21) 5 0.000866( 34) 0 9 H 5 0.001649( 8) 4 -0.003781( 22) 1 -0.000101( 35) 0 10 C 5 -0.000896( 9) 4 -0.130480( 23) 1 -0.074296( 36) 0 11 C 10 -0.005956( 10) 5 -0.133168( 24) 4 0.000957( 37) 0 12 H 10 -0.000255( 11) 5 -0.001786( 25) 4 -0.000380( 38) 0 13 C 11 0.013444( 12) 10 -0.029478( 26) 5 -0.068912( 39) 0 14 H 11 0.000032( 13) 10 -0.000036( 27) 5 -0.000905( 40) 0 15 H 13 -0.000473( 14) 11 0.000762( 28) 10 0.000593( 41) 0 16 H 13 -0.000225( 15) 11 0.000332( 29) 10 -0.000052( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.133168205 RMS 0.033532165 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 143.13080 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 58 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04072 -0.00001 0.00000 -0.00001 -0.00001 2.04070 B2 2.04027 0.00000 0.00000 -0.00001 -0.00001 2.04026 B3 2.74712 -0.00007 0.00000 -0.00012 -0.00012 2.74700 B4 2.52886 0.00022 0.00000 0.00020 0.00020 2.52906 B5 2.02383 0.00006 0.00000 0.00007 0.00007 2.02390 B6 2.03030 -0.00005 0.00000 -0.00007 -0.00007 2.03023 B7 2.03290 -0.00006 0.00000 -0.00008 -0.00008 2.03282 B8 4.87789 0.00010 0.00000 0.00034 0.00034 4.87824 B9 4.20556 0.00009 0.00000 0.00008 0.00008 4.20564 B10 2.52884 0.00024 0.00000 0.00021 0.00021 2.52905 B11 2.02372 0.00013 0.00000 0.00015 0.00015 2.02387 B12 2.74708 -0.00008 0.00000 -0.00011 -0.00011 2.74697 B13 2.03296 -0.00010 0.00000 -0.00012 -0.00012 2.03284 B14 2.04074 -0.00002 0.00000 -0.00003 -0.00003 2.04071 B15 2.04014 0.00006 0.00000 0.00007 0.00007 2.04021 A1 1.93662 -0.00003 0.00000 0.00002 0.00002 1.93664 A2 2.00190 0.00000 0.00000 0.00006 0.00006 2.00196 A3 2.10692 0.00001 0.00000 0.00002 0.00002 2.10695 A4 2.12148 -0.00009 0.00000 -0.00013 -0.00013 2.12135 A5 2.11948 -0.00008 0.00000 -0.00009 -0.00009 2.11939 A6 2.04635 0.00002 0.00000 0.00005 0.00005 2.04640 A7 2.13748 -0.00027 0.00000 -0.00014 -0.00014 2.13734 A8 1.71134 0.00002 0.00000 -0.00004 -0.00004 1.71130 A9 1.71130 -0.00008 0.00000 -0.00005 -0.00005 1.71125 A10 1.53538 0.00007 0.00000 0.00008 0.00008 1.53546 A11 2.10699 0.00006 0.00000 0.00003 0.00003 2.10702 A12 2.08208 -0.00002 0.00000 -0.00005 -0.00005 2.08203 A13 2.01220 0.00000 0.00000 0.00002 0.00002 2.01222 A14 2.00200 0.00003 0.00000 0.00005 0.00005 2.00205 D1 2.31854 0.00015 0.00000 0.00031 0.00031 2.31884 D2 0.73245 -0.00010 0.00000 -0.00023 -0.00023 0.73222 D3 -0.45759 -0.00004 0.00000 0.00000 0.00000 -0.45759 D4 2.95475 0.00018 0.00000 0.00027 0.00027 2.95502 D5 2.81204 0.00004 0.00000 0.00011 0.00011 2.81215 D6 1.14764 -0.00001 0.00000 0.00003 0.00003 1.14767 D7 1.15809 -0.00006 0.00000 0.00005 0.00005 1.15814 D8 -0.97086 0.00000 0.00000 0.00003 0.00003 -0.97083 D9 1.15133 0.00000 0.00000 -0.00001 -0.00001 1.15132 D10 1.15806 -0.00004 0.00000 0.00004 0.00004 1.15810 D11 -1.64732 -0.00005 0.00000 -0.00009 -0.00009 -1.64741 D12 -3.26825 0.00008 0.00000 0.00010 0.00010 -3.26815 D13 0.73261 -0.00015 0.00000 -0.00024 -0.00024 0.73237 Item Value Threshold Pt 13 Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.000342 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in energy=-5.331065D-08 Optimization completed. -- Optimized point # 13 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0799 -DE/DX = -0.0005 ! ! B2 1.0797 -DE/DX = -0.0003 ! ! B3 1.4536 -DE/DX = 0.0134 ! ! B4 1.3383 -DE/DX = -0.006 ! ! B5 1.071 -DE/DX = -0.0003 ! ! B6 1.0744 -DE/DX = 0.0003 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.5815 -DE/DX = 0.0016 ! ! B9 2.2255 -DE/DX = -0.0009 ! ! B10 1.3383 -DE/DX = -0.006 ! ! B11 1.071 -DE/DX = -0.0003 ! ! B12 1.4536 -DE/DX = 0.0134 ! ! B13 1.0757 -DE/DX = 0.0 ! ! B14 1.0799 -DE/DX = -0.0005 ! ! B15 1.0796 -DE/DX = -0.0002 ! ! A1 110.9611 -DE/DX = 0.0 ! ! A2 114.7039 -DE/DX = 0.0001 ! ! A3 120.7191 -DE/DX = -0.0293 ! ! A4 121.5443 -DE/DX = -0.0001 ! ! A5 121.4322 -DE/DX = -0.001 ! ! A6 117.2501 -DE/DX = 0.0004 ! ! A7 122.4603 -DE/DX = -0.0038 ! ! A8 98.0501 -DE/DX = -0.1305 ! ! A9 98.0477 -DE/DX = -0.1332 ! ! A10 87.9754 -DE/DX = -0.0018 ! ! A11 120.7233 -DE/DX = -0.0295 ! ! A12 119.2917 -DE/DX = 0.0 ! ! A13 115.2919 -DE/DX = 0.0008 ! ! A14 114.7093 -DE/DX = 0.0003 ! ! D1 132.8599 -DE/DX = 0.0009 ! ! D2 41.9533 -DE/DX = 0.0006 ! ! D3 -26.2181 -DE/DX = 0.0015 ! ! D4 169.3102 -DE/DX = 0.003 ! ! D5 161.1245 -DE/DX = 0.0009 ! ! D6 65.7564 -DE/DX = -0.0001 ! ! D7 66.3564 -DE/DX = -0.0743 ! ! D8 -55.6243 -DE/DX = 0.001 ! ! D9 65.966 -DE/DX = -0.0004 ! ! D10 66.3544 -DE/DX = -0.0689 ! ! D11 -94.3898 -DE/DX = -0.0009 ! ! D12 -187.2511 -DE/DX = 0.0006 ! ! D13 41.9618 -DE/DX = -0.0001 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 3.89994 NET REACTION COORDINATE UP TO THIS POINT = 1.29697 # OF POINTS ALONG THE PATH = 13 # 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 H 1 1.080162( 1) 3 3 H 1 1.080009( 2) 2 110.749( 16) 4 4 C 1 1.457627( 3) 3 114.429( 17) 2 132.012( 30) 0 5 5 C 4 1.336124( 4) 1 120.753( 18) 3 42.199( 31) 0 6 6 H 5 1.071010( 5) 4 121.630( 19) 1 -25.504( 32) 0 7 7 H 5 1.074141( 6) 4 121.535( 20) 1 168.881( 33) 0 8 8 H 4 1.075530( 7) 1 117.219( 21) 5 161.316( 34) 0 9 9 H 5 2.593082( 8) 4 122.026( 22) 1 65.666( 35) 0 10 10 C 5 2.240664( 9) 4 97.741( 23) 1 66.241( 36) 0 11 11 C 10 1.336132( 10) 5 97.737( 24) 4 -55.655( 37) 0 12 12 H 10 1.071185( 11) 5 87.425( 25) 4 65.929( 38) 0 13 13 C 11 1.457614( 12) 10 120.759( 26) 5 66.238( 39) 0 14 14 H 11 1.075455( 13) 10 119.341( 27) 5 -94.686( 40) 0 15 15 H 13 1.080129( 14) 11 115.028( 28) 10 -187.865( 41) 0 16 16 H 13 1.080163( 15) 11 114.433( 29) 10 42.208( 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 1 0 0.000000 0.000000 1.080162 3 1 0 1.009961 0.000000 -0.382620 4 6 0 -0.878403 0.986063 -0.617061 5 6 0 -0.852321 1.193418 -1.936739 6 1 0 0.020618 0.984412 -2.520995 7 1 0 -1.605504 1.780818 -2.428121 8 1 0 -1.735110 1.304771 -0.050279 9 1 0 -1.584020 -0.629246 -3.629841 10 6 0 -1.633361 -0.808247 -2.572262 11 6 0 -0.724217 -1.562557 -1.947984 12 1 0 -2.559288 -0.541679 -2.104246 13 6 0 -0.660903 -1.601964 -0.492279 14 1 0 0.144902 -1.894823 -2.487275 15 1 0 0.015652 -2.338395 -0.084086 16 1 0 -1.623231 -1.654057 -0.004463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080162 0.000000 3 H 1.080009 1.777569 0.000000 4 C 1.457627 2.150460 2.143175 0.000000 5 C 2.429333 3.354458 2.703263 1.336124 0.000000 6 H 2.706457 3.733340 2.553530 2.105518 1.071010 7 H 3.412437 4.249354 3.767764 2.107190 1.074141 8 H 2.171535 2.447638 3.057498 1.075530 2.085773 9 H 4.010089 5.008912 4.203467 3.490553 2.593082 10 C 3.152406 4.081830 3.526322 2.759044 2.240664 11 C 2.600138 3.483640 2.810574 2.879339 2.758974 12 H 3.357264 4.121143 3.999619 2.714975 2.439744 13 C 1.801505 2.340011 2.317348 2.600146 3.152343 14 H 3.130158 4.042024 2.961124 3.583903 3.291622 15 H 2.339958 2.612242 2.558488 3.483592 4.081593 16 H 2.317499 2.558749 3.132508 2.810744 3.526486 6 7 8 9 10 6 H 0.000000 7 H 1.813053 0.000000 8 H 3.047893 2.428488 0.000000 9 H 2.531460 2.693139 4.071426 0.000000 10 C 2.439652 2.593223 3.291747 1.073754 0.000000 11 C 2.714806 3.490753 3.583959 2.106887 1.336132 12 H 3.026309 2.531519 2.882261 1.812803 1.071185 13 C 3.357008 4.010357 3.130238 3.412128 2.429401 14 H 2.882114 4.071580 4.439685 2.428233 2.085687 15 H 4.120630 5.009047 4.042149 4.248825 3.354343 16 H 3.999587 4.203902 2.961297 3.767644 2.703533 11 12 13 14 15 11 C 0.000000 12 H 2.105729 0.000000 13 C 1.457614 2.706752 0.000000 14 H 1.075455 3.048008 2.171427 0.000000 15 H 2.150220 3.733570 1.080129 2.447197 0.000000 16 H 2.143332 2.553953 1.080163 3.057550 1.777806 16 16 H 0.000000 Interatomic angles: H2-C1-H3=110.749 H2-C1-C4=115.0452 H3-C1-C4=114.4289 C1-C4-C5=120.7534 C4-C5-H6=121.6298 C4-C5-H7=121.5346 H6-C5-H7=115.3838 C1-C4-H8=117.2189 C5-C4-H8=119.3442 C4-C5-H9=122.0259 H6-C5-H9= 74.7301 H7-C5-H9= 83.5596 C4-C5-C10= 97.7412 H6-C5-C10= 87.4237 H7-C5-C10= 96.5664 H9-C5-C10= 24.2906 C5-C10-C11= 97.7372 C5-C10-H12= 87.4251 C11-C10-H12=121.6353 C10-C11-C13=120.7594 C10-C11-H14=119.3412 C13-C11-H14=117.2157 C11-C13-H15=115.0277 C11-C13-H16=114.4329 H15-C13-H16=110.7618 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 -0.868116 1.222543 -0.240746 2 1 0 -1.292966 2.119159 0.186258 3 1 0 -0.845129 1.285833 -1.318653 4 6 0 -1.412518 -0.026000 0.278333 5 6 0 -1.085590 -1.196774 -0.276313 6 1 0 -0.775657 -1.266678 -1.299112 7 1 0 -1.332173 -2.130005 0.194916 8 1 0 -1.817533 -0.009543 1.274554 9 1 0 1.332601 -2.129404 -0.194919 10 6 0 1.085878 -1.196612 0.276223 11 6 0 1.412505 -0.025685 -0.278299 12 1 0 0.775932 -1.266825 1.299180 13 6 0 0.867840 1.222726 0.240787 14 1 0 1.817488 -0.009071 -1.274450 15 1 0 1.292539 2.119223 -0.186531 16 1 0 0.844904 1.286121 1.318844 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5771070 4.0133231 2.4585543 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 231.6485631453 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) = -231.639417840 A.U. after 13 cycles Convg = 0.3426D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008109076 -0.030948751 -0.007040388 2 1 -0.000036289 -0.000558742 -0.000470699 3 1 -0.000276973 -0.000230215 0.000134315 4 6 -0.003182230 0.001379938 -0.003376003 5 6 0.010398088 0.030167060 0.011228355 6 1 -0.000598525 -0.000664336 0.000145487 7 1 0.000548091 0.001952328 0.000497989 8 1 0.000068803 0.000539589 0.000225457 9 1 -0.000664866 -0.001755490 -0.001086365 10 6 -0.009881891 -0.030881605 -0.009485268 11 6 -0.000335249 0.002410590 -0.004192583 12 1 0.000845237 0.000486392 0.000096092 13 6 0.010894520 0.027825066 0.013382463 14 1 -0.000028613 -0.000550258 -0.000269521 15 1 -0.000102224 0.000684288 0.000223316 16 1 0.000461197 0.000144145 -0.000012646 ------------------------------------------------------------------- Cartesian Forces: Max 0.030948751 RMS 0.009672394 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000471( 1) 3 H 1 -0.000307( 2) 2 0.000074( 16) 4 C 1 0.013272( 3) 3 0.000136( 17) 2 0.001067( 30) 0 5 C 4 -0.005545( 4) 1 -0.029213( 18) 3 0.000489( 31) 0 6 H 5 -0.000438( 5) 4 -0.000069( 19) 1 0.001366( 32) 0 7 H 5 0.000456( 6) 4 -0.000992( 20) 1 0.003423( 33) 0 8 H 4 0.000224( 7) 1 0.000287( 21) 5 0.000951( 34) 0 9 H 5 0.002131( 8) 4 -0.001979( 22) 1 -0.000075( 35) 0 10 C 5 -0.000679( 9) 4 -0.132838( 23) 1 -0.075011( 36) 0 11 C 10 -0.005551( 10) 5 -0.133377( 24) 4 0.000902( 37) 0 12 H 10 -0.000568( 11) 5 -0.001584( 25) 4 -0.000323( 38) 0 13 C 11 0.013289( 12) 10 -0.029333( 26) 5 -0.069328( 39) 0 14 H 11 0.000282( 13) 10 0.000063( 27) 5 -0.000963( 40) 0 15 H 13 -0.000446( 14) 11 0.000876( 28) 10 0.000705( 41) 0 16 H 13 -0.000424( 15) 11 0.000401( 29) 10 -0.000233( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.133377434 RMS 0.033816689 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 141.96884 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 58 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04121 0.00002 0.00000 0.00002 0.00002 2.04123 B2 2.04092 -0.00001 0.00000 -0.00002 -0.00002 2.04090 B3 2.75452 -0.00008 0.00000 -0.00011 -0.00011 2.75440 B4 2.52491 0.00017 0.00000 0.00012 0.00012 2.52503 B5 2.02392 -0.00012 0.00000 -0.00016 -0.00016 2.02376 B6 2.02983 0.00017 0.00000 0.00022 0.00022 2.03005 B7 2.03246 0.00018 0.00000 0.00023 0.00023 2.03268 B8 4.90022 0.00049 0.00000 0.00082 0.00082 4.90104 B9 4.23424 0.00009 0.00000 0.00007 0.00007 4.23431 B10 2.52492 0.00009 0.00000 0.00010 0.00010 2.52503 B11 2.02425 -0.00031 0.00000 -0.00040 -0.00040 2.02385 B12 2.75449 -0.00011 0.00000 -0.00012 -0.00012 2.75438 B13 2.03232 0.00026 0.00000 0.00033 0.00033 2.03265 B14 2.04115 0.00005 0.00000 0.00007 0.00007 2.04121 B15 2.04121 -0.00018 0.00000 -0.00024 -0.00024 2.04097 A1 1.93293 -0.00002 0.00000 0.00004 0.00004 1.93298 A2 1.99716 -0.00001 0.00000 0.00005 0.00005 1.99721 A3 2.10754 0.00006 0.00000 0.00003 0.00003 2.10758 A4 2.12284 -0.00005 0.00000 -0.00007 -0.00007 2.12277 A5 2.12118 -0.00005 0.00000 -0.00006 -0.00006 2.12112 A6 2.04586 -0.00001 0.00000 0.00001 0.00001 2.04586 A7 2.12975 0.00035 0.00000 0.00003 0.00003 2.12978 A8 1.70591 -0.00019 0.00000 -0.00005 -0.00005 1.70585 A9 1.70584 0.00000 0.00000 -0.00004 -0.00004 1.70580 A10 1.52586 0.00011 0.00000 0.00013 0.00013 1.52598 A11 2.10765 0.00002 0.00000 0.00002 0.00002 2.10767 A12 2.08290 0.00003 0.00000 0.00001 0.00001 2.08291 A13 2.00761 0.00004 0.00000 0.00006 0.00006 2.00768 A14 1.99723 0.00003 0.00000 0.00006 0.00006 1.99729 D1 2.30405 0.00015 0.00000 0.00033 0.00033 2.30438 D2 0.73652 -0.00011 0.00000 -0.00024 -0.00024 0.73628 D3 -0.44512 -0.00007 0.00000 -0.00004 -0.00004 -0.44516 D4 2.94753 0.00021 0.00000 0.00029 0.00029 2.94782 D5 2.81549 0.00006 0.00000 0.00012 0.00012 2.81561 D6 1.14609 0.00001 0.00000 0.00004 0.00004 1.14614 D7 1.15613 -0.00001 0.00000 0.00006 0.00006 1.15619 D8 -0.97137 -0.00006 0.00000 0.00000 0.00000 -0.97137 D9 1.15068 0.00006 0.00000 0.00005 0.00005 1.15073 D10 1.15607 0.00004 0.00000 0.00007 0.00007 1.15614 D11 -1.65258 -0.00003 0.00000 -0.00006 -0.00006 -1.65263 D12 -3.27886 0.00007 0.00000 0.00010 0.00010 -3.27877 D13 0.73666 -0.00014 0.00000 -0.00023 -0.00023 0.73643 Item Value Threshold Pt 14 Converged? Maximum Force 0.000488 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.000824 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in energy=-2.177024D-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 H 1 1.080173( 1) 3 3 H 1 1.079996( 2) 2 110.752( 16) 4 4 C 1 1.457566( 3) 3 114.432( 17) 2 132.031( 30) 0 5 5 C 4 1.336188( 4) 1 120.755( 18) 3 42.186( 31) 0 6 6 H 5 1.070927( 5) 4 121.626( 19) 1 -25.506( 32) 0 7 7 H 5 1.074258( 6) 4 121.531( 20) 1 168.898( 33) 0 8 8 H 4 1.075650( 7) 1 117.219( 21) 5 161.322( 34) 0 9 9 H 5 2.593519( 8) 4 122.028( 22) 1 65.669( 35) 0 10 10 C 5 2.240702( 9) 4 97.738( 23) 1 66.245( 36) 0 11 11 C 10 1.336187( 10) 5 97.735( 24) 4 -55.655( 37) 0 12 12 H 10 1.070975( 11) 5 87.432( 25) 4 65.932( 38) 0 13 13 C 11 1.457553( 12) 10 120.760( 26) 5 66.242( 39) 0 14 14 H 11 1.075632( 13) 10 119.342( 27) 5 -94.689( 40) 0 15 15 H 13 1.080164( 14) 11 115.031( 28) 10 -187.860( 41) 0 16 16 H 13 1.080034( 15) 11 114.436( 29) 10 42.194( 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 1 0 0.000000 0.000000 1.080173 3 1 0 1.009933 0.000000 -0.382660 4 6 0 -0.878560 0.985709 -0.617260 5 6 0 -0.852446 1.192910 -1.937028 6 1 0 0.020561 0.984078 -2.521093 7 1 0 -1.605710 1.780348 -2.428495 8 1 0 -1.735432 1.304411 -0.050497 9 1 0 -1.583771 -0.630384 -3.630280 10 6 0 -1.633079 -0.809058 -2.572233 11 6 0 -0.723743 -1.563064 -1.947750 12 1 0 -2.558961 -0.542741 -2.104468 13 6 0 -0.660507 -1.602250 -0.492096 14 1 0 0.145590 -1.895340 -2.487042 15 1 0 0.016293 -2.338385 -0.083685 16 1 0 -1.622714 -1.654298 -0.004323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080173 0.000000 3 H 1.079996 1.777595 0.000000 4 C 1.457566 2.150528 2.143143 0.000000 5 C 2.429357 3.354579 2.703248 1.336188 0.000000 6 H 2.706426 3.733356 2.553461 2.105469 1.070927 7 H 3.412555 4.249553 3.767847 2.107314 1.074258 8 H 2.171581 2.447780 3.057589 1.075650 2.085928 9 H 4.010567 5.009399 4.203774 3.491041 2.593519 10 C 3.152444 4.081861 3.526232 2.759059 2.240702 11 C 2.600135 3.483575 2.810393 2.879308 2.758999 12 H 3.357326 4.121261 3.999524 2.715087 2.439819 13 C 1.801564 2.339980 2.317229 2.600143 3.152393 14 H 3.130317 4.042095 2.961051 3.584050 3.291790 15 H 2.339939 2.612064 2.558271 3.483542 4.081621 16 H 2.317309 2.558522 3.132199 2.810533 3.526366 6 7 8 9 10 6 H 0.000000 7 H 1.813113 0.000000 8 H 3.047945 2.428625 0.000000 9 H 2.531929 2.693770 4.072012 0.000000 10 C 2.439769 2.593537 3.291866 1.074159 0.000000 11 C 2.714893 3.491044 3.584062 2.107237 1.336187 12 H 3.026332 2.531882 2.882529 1.812948 1.070975 13 C 3.357048 4.010613 3.130360 3.412496 2.429407 14 H 2.882333 4.071998 4.439979 2.428538 2.085889 15 H 4.120647 5.009291 4.042229 4.249212 3.354421 16 H 3.999439 4.204010 2.961216 3.767954 2.703461 11 12 13 14 15 11 C 0.000000 12 H 2.105622 0.000000 13 C 1.457553 2.706737 0.000000 14 H 1.075632 3.048030 2.171521 0.000000 15 H 2.150235 3.733609 1.080164 2.447269 0.000000 16 H 2.143217 2.553963 1.080034 3.057596 1.777813 16 16 H 0.000000 Interatomic angles: H2-C1-H3=110.7515 H2-C1-C4=115.0549 H3-C1-C4=114.4316 C1-C4-C5=120.7552 C4-C5-H6=121.626 C4-C5-H7=121.5314 H6-C5-H7=115.3869 C1-C4-H8=117.2192 C5-C4-H8=119.344 C4-C5-H9=122.0276 H6-C5-H9= 74.7346 H7-C5-H9= 83.5706 C4-C5-C10= 97.7381 H6-C5-C10= 87.4305 H7-C5-C10= 96.5799 H9-C5-C10= 24.2954 C5-C10-C11= 97.735 C5-C10-H12= 87.4322 C11-C10-H12=121.6374 C10-C11-C13=120.7604 C10-C11-H14=119.3417 C13-C11-H14=117.2162 C11-C13-H15=115.0313 C11-C13-H16=114.4364 H15-C13-H16=110.7697 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 -0.868274 1.222455 -0.240729 2 1 0 -1.293073 2.119131 0.186230 3 1 0 -0.845092 1.285716 -1.318622 4 6 0 -1.412507 -0.026102 0.278324 5 6 0 -1.085482 -1.196910 -0.276350 6 1 0 -0.775641 -1.266725 -1.299096 7 1 0 -1.332256 -2.130233 0.194863 8 1 0 -1.817641 -0.009683 1.274627 9 1 0 1.333157 -2.129597 -0.194972 10 6 0 1.086001 -1.196512 0.276287 11 6 0 1.412492 -0.025502 -0.278271 12 1 0 0.776209 -1.266790 1.299067 13 6 0 0.867746 1.222810 0.240794 14 1 0 1.817614 -0.008842 -1.274555 15 1 0 1.292247 2.119410 -0.186595 16 1 0 0.844613 1.286181 1.318720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5769699 4.0132302 2.4584813 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 231.6447604511 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) = -231.639418515 A.U. after 8 cycles Convg = 0.2525D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008081399 -0.030977947 -0.007037194 2 1 -0.000040161 -0.000543846 -0.000482616 3 1 -0.000266416 -0.000215621 0.000139026 4 6 -0.003261273 0.001439089 -0.003379690 5 6 0.010283986 0.030211914 0.011288863 6 1 -0.000554528 -0.000680719 0.000102946 7 1 0.000604258 0.001891247 0.000532396 8 1 0.000136897 0.000512839 0.000175838 9 1 -0.000669288 -0.001795818 -0.000786887 10 6 -0.009688612 -0.030901693 -0.009814649 11 6 -0.000266990 0.002383277 -0.004306495 12 1 0.000712382 0.000535400 0.000166911 13 6 0.010973563 0.027831575 0.013370631 14 1 -0.000135456 -0.000505524 -0.000205342 15 1 -0.000128282 0.000695425 0.000210374 16 1 0.000381320 0.000120405 0.000025889 ------------------------------------------------------------------- Cartesian Forces: Max 0.030977947 RMS 0.009682320 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000483( 1) 3 H 1 -0.000298( 2) 2 0.000082( 16) 4 C 1 0.013281( 3) 3 0.000138( 17) 2 0.001038( 30) 0 5 C 4 -0.005611( 4) 1 -0.029223( 18) 3 0.000505( 31) 0 6 H 5 -0.000375( 5) 4 -0.000050( 19) 1 0.001378( 32) 0 7 H 5 0.000367( 6) 4 -0.000983( 20) 1 0.003398( 33) 0 8 H 4 0.000136( 7) 1 0.000292( 21) 5 0.000946( 34) 0 9 H 5 0.001965( 8) 4 -0.003217( 22) 1 -0.000069( 35) 0 10 C 5 -0.000629( 9) 4 -0.131486( 23) 1 -0.074920( 36) 0 11 C 10 -0.005608( 10) 5 -0.133282( 24) 4 0.000954( 37) 0 12 H 10 -0.000410( 11) 5 -0.001605( 25) 4 -0.000321( 38) 0 13 C 11 0.013306( 12) 10 -0.029341( 26) 5 -0.069247( 39) 0 14 H 11 0.000150( 13) 10 0.000055( 27) 5 -0.000959( 40) 0 15 H 13 -0.000475( 14) 11 0.000871( 28) 10 0.000684( 41) 0 16 H 13 -0.000334( 15) 11 0.000397( 29) 10 -0.000197( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.133281783 RMS 0.033675734 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 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 142.41253 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 58 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 B2 2.04090 0.00000 0.00000 0.00000 0.00000 2.04090 B3 2.75440 0.00000 0.00000 0.00000 0.00000 2.75440 B4 2.52503 -0.00002 0.00000 -0.00001 -0.00001 2.52502 B5 2.02376 0.00000 0.00000 0.00000 0.00000 2.02376 B6 2.03005 0.00000 -0.00001 0.00000 0.00000 2.03005 B7 2.03268 0.00000 -0.00001 0.00000 0.00000 2.03268 B8 4.90104 0.00000 -0.00003 0.00003 0.00000 4.90104 B9 4.23431 0.00000 -0.00001 0.00000 -0.00001 4.23430 B10 2.52503 -0.00002 0.00000 -0.00001 -0.00001 2.52502 B11 2.02385 0.00000 0.00001 0.00000 0.00001 2.02386 B12 2.75438 0.00000 0.00000 0.00000 0.00000 2.75438 B13 2.03265 0.00000 -0.00001 0.00000 -0.00001 2.03264 B14 2.04121 0.00000 0.00000 0.00000 0.00000 2.04121 B15 2.04097 0.00000 0.00001 0.00000 0.00001 2.04097 A1 1.93298 0.00000 0.00000 0.00000 0.00000 1.93298 A2 1.99721 0.00000 0.00000 0.00000 0.00000 1.99721 A3 2.10758 0.00000 0.00000 0.00000 0.00000 2.10758 A4 2.12277 0.00001 0.00000 0.00001 0.00001 2.12278 A5 2.12112 0.00001 0.00000 0.00000 0.00001 2.12113 A6 2.04586 0.00000 0.00000 0.00000 0.00000 2.04586 A7 2.12978 -0.00001 0.00000 0.00000 0.00000 2.12978 A8 1.70585 0.00001 0.00000 0.00000 0.00000 1.70586 A9 1.70580 0.00000 0.00000 0.00000 0.00000 1.70580 A10 1.52598 0.00000 0.00000 0.00000 0.00000 1.52598 A11 2.10767 0.00000 0.00000 0.00000 0.00000 2.10767 A12 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A13 2.00768 0.00000 0.00000 0.00000 0.00000 2.00768 A14 1.99729 0.00000 0.00000 0.00000 0.00000 1.99729 D1 2.30438 -0.00001 0.00000 -0.00001 -0.00002 2.30436 D2 0.73628 0.00001 0.00000 0.00001 0.00001 0.73629 D3 -0.44516 0.00000 0.00000 0.00000 -0.00001 -0.44517 D4 2.94782 0.00000 0.00000 0.00000 0.00000 2.94782 D5 2.81561 0.00000 0.00000 0.00000 0.00000 2.81560 D6 1.14614 0.00000 0.00000 0.00000 0.00000 1.14614 D7 1.15619 0.00001 0.00000 0.00000 0.00000 1.15619 D8 -0.97137 0.00000 0.00000 0.00000 0.00000 -0.97137 D9 1.15073 0.00000 0.00000 0.00001 0.00001 1.15074 D10 1.15614 0.00000 0.00000 0.00000 0.00000 1.15614 D11 -1.65263 0.00000 0.00000 0.00000 0.00000 -1.65263 D12 -3.27877 -0.00001 0.00000 -0.00001 -0.00001 -3.27877 D13 0.73643 0.00001 0.00000 0.00001 0.00001 0.73645 Item Value Threshold Pt 14 Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in energy=-2.215542D-10 Optimization completed. -- Optimized point # 14 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0802 -DE/DX = -0.0005 ! ! B2 1.08 -DE/DX = -0.0003 ! ! B3 1.4576 -DE/DX = 0.0133 ! ! B4 1.3362 -DE/DX = -0.0056 ! ! B5 1.0709 -DE/DX = -0.0004 ! ! B6 1.0743 -DE/DX = 0.0004 ! ! B7 1.0756 -DE/DX = 0.0001 ! ! B8 2.5935 -DE/DX = 0.002 ! ! B9 2.2407 -DE/DX = -0.0006 ! ! B10 1.3362 -DE/DX = -0.0056 ! ! B11 1.071 -DE/DX = -0.0004 ! ! B12 1.4576 -DE/DX = 0.0133 ! ! B13 1.0756 -DE/DX = 0.0001 ! ! B14 1.0802 -DE/DX = -0.0005 ! ! B15 1.08 -DE/DX = -0.0003 ! ! A1 110.7516 -DE/DX = 0.0001 ! ! A2 114.4314 -DE/DX = 0.0001 ! ! A3 120.7552 -DE/DX = -0.0292 ! ! A4 121.6266 -DE/DX = -0.0001 ! ! A5 121.5317 -DE/DX = -0.001 ! ! A6 117.2191 -DE/DX = 0.0003 ! ! A7 122.0277 -DE/DX = -0.0032 ! ! A8 97.7383 -DE/DX = -0.1315 ! ! A9 97.7351 -DE/DX = -0.1333 ! ! A10 87.4322 -DE/DX = -0.0016 ! ! A11 120.7604 -DE/DX = -0.0293 ! ! A12 119.3418 -DE/DX = 0.0001 ! ! A13 115.0315 -DE/DX = 0.0009 ! ! A14 114.4364 -DE/DX = 0.0004 ! ! D1 132.03 -DE/DX = 0.001 ! ! D2 42.1864 -DE/DX = 0.0005 ! ! D3 -25.5061 -DE/DX = 0.0014 ! ! D4 168.8976 -DE/DX = 0.0034 ! ! D5 161.3222 -DE/DX = 0.0009 ! ! D6 65.6689 -DE/DX = -0.0001 ! ! D7 66.2446 -DE/DX = -0.0749 ! ! D8 -55.6554 -DE/DX = 0.001 ! ! D9 65.9324 -DE/DX = -0.0003 ! ! D10 66.2419 -DE/DX = -0.0692 ! ! D11 -94.6888 -DE/DX = -0.001 ! ! D12 -187.8599 -DE/DX = 0.0007 ! ! D13 42.1953 -DE/DX = -0.0002 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 3.42686 NET REACTION COORDINATE UP TO THIS POINT = 1.39697 # OF POINTS ALONG THE PATH = 14 # 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 H 1 1.080459( 1) 3 3 H 1 1.080339( 2) 2 110.544( 16) 4 4 C 1 1.461489( 3) 3 114.158( 17) 2 131.199( 30) 0 5 5 C 4 1.333983( 4) 1 120.792( 18) 3 42.421( 31) 0 6 6 H 5 1.070751( 5) 4 121.714( 19) 1 -24.797( 32) 0 7 7 H 5 1.074304( 6) 4 121.634( 20) 1 168.486( 33) 0 8 8 H 4 1.075729( 7) 1 117.185( 21) 5 161.520( 34) 0 9 9 H 5 2.605843( 8) 4 121.605( 22) 1 65.583( 35) 0 10 10 C 5 2.255851( 9) 4 97.426( 23) 1 66.133( 36) 0 11 11 C 10 1.333976( 10) 5 97.423( 24) 4 -55.689( 37) 0 12 12 H 10 1.070694( 11) 5 86.891( 25) 4 65.903( 38) 0 13 13 C 11 1.461472( 12) 10 120.797( 26) 5 66.131( 39) 0 14 14 H 11 1.075755( 13) 10 119.396( 27) 5 -94.986( 40) 0 15 15 H 13 1.080471( 14) 11 114.774( 28) 10 -188.470( 41) 0 16 16 H 13 1.080288( 15) 11 114.164( 29) 10 42.431( 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 1 0 0.000000 0.000000 1.080459 3 1 0 1.011635 0.000000 -0.379113 4 6 0 -0.868302 1.003357 -0.612598 5 6 0 -0.835378 1.223506 -1.927878 6 1 0 0.032833 1.001987 -2.514092 7 1 0 -1.583694 1.817946 -2.418584 8 1 0 -1.722269 1.327228 -0.044230 9 1 0 -1.583326 -0.596495 -3.636267 10 6 0 -1.636110 -0.782299 -2.579368 11 6 0 -0.731846 -1.539542 -1.956165 12 1 0 -2.556308 -0.502436 -2.108948 13 6 0 -0.668615 -1.581039 -0.496651 14 1 0 0.135229 -1.878101 -2.495430 15 1 0 -0.001439 -2.329190 -0.093458 16 1 0 -1.633427 -1.633594 -0.013539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080459 0.000000 3 H 1.080339 1.775882 0.000000 4 C 1.461489 2.151074 2.143689 0.000000 5 C 2.431365 3.353344 2.703164 1.333983 0.000000 6 H 2.706606 3.731736 2.553461 2.104216 1.070751 7 H 3.415050 4.249273 3.768303 2.106402 1.074304 8 H 2.174787 2.447993 3.057435 1.075729 2.084578 9 H 4.010631 5.011011 4.206979 3.494761 2.605843 10 C 3.153091 4.084505 3.530391 2.765191 2.255851 11 C 2.594681 3.482366 2.810162 2.879258 2.765132 12 H 3.351837 4.118188 3.996872 2.712165 2.444026 13 C 1.787007 2.331095 2.310138 2.594691 3.153045 14 H 3.126135 4.041353 2.962119 3.585378 3.299115 15 H 2.331065 2.608296 2.555982 3.482360 4.084385 16 H 2.310172 2.556080 3.130276 2.810302 3.530523 6 7 8 9 10 6 H 0.000000 7 H 1.813304 0.000000 8 H 3.047357 2.428491 0.000000 9 H 2.535033 2.704122 4.077099 0.000000 10 C 2.444035 2.605739 3.299159 1.074404 0.000000 11 C 2.712082 3.494596 3.585359 2.106442 1.333976 12 H 3.021768 2.534960 2.882074 1.813352 1.070694 13 C 3.351734 4.010524 3.126162 3.415145 2.431408 14 H 2.881968 4.076931 4.442163 2.428468 2.084579 15 H 4.117934 5.010837 4.041419 4.249246 3.353322 16 H 3.996933 4.207118 2.962313 3.768586 2.703366 11 12 13 14 15 11 C 0.000000 12 H 2.104185 0.000000 13 C 1.461472 2.706709 0.000000 14 H 1.075755 3.047327 2.174748 0.000000 15 H 2.150980 3.731834 1.080471 2.447781 0.000000 16 H 2.143709 2.553814 1.080288 3.057403 1.775846 16 16 H 0.000000 Interatomic angles: H2-C1-H3=110.5436 H2-C1-C4=114.7816 H3-C1-C4=114.1575 C1-C4-C5=120.7917 C4-C5-H6=121.7136 C4-C5-H7=121.6337 H6-C5-H7=115.417 C1-C4-H8=117.1854 C5-C4-H8=119.3968 C4-C5-H9=121.605 H6-C5-H9= 74.2949 H7-C5-H9= 83.5159 C4-C5-C10= 97.4263 H6-C5-C10= 86.8903 H7-C5-C10= 96.4785 H9-C5-C10= 24.1841 C5-C10-C11= 97.4234 C5-C10-H12= 86.8911 C11-C10-H12=121.716 C10-C11-C13=120.797 C10-C11-H14=119.3955 C13-C11-H14=117.1814 C11-C13-H15=114.774 C11-C13-H16=114.1639 H15-C13-H16=110.5432 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 0.861057 1.223288 0.239544 2 1 0 1.291289 2.118518 -0.185727 3 1 0 0.844487 1.285977 1.317936 4 6 0 1.412452 -0.027136 -0.278483 5 6 0 1.092904 -1.196694 0.277874 6 1 0 0.773757 -1.266423 1.297576 7 1 0 1.337630 -2.130495 -0.193564 8 1 0 1.819283 -0.009673 -1.274162 9 1 0 -1.338616 -2.129994 0.193712 10 6 0 -1.093420 -1.196275 -0.277873 11 6 0 -1.412434 -0.026550 0.278423 12 1 0 -0.774332 -1.266242 -1.297517 13 6 0 -0.860528 1.223650 -0.239555 14 1 0 -1.819266 -0.008877 1.274126 15 1 0 -1.290393 2.118972 0.185924 16 1 0 -0.844027 1.286539 -1.317884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5758132 4.0099957 2.4567600 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 231.6328329896 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) = -231.641376319 A.U. after 13 cycles Convg = 0.3245D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008429004 -0.030222854 -0.007201226 2 1 -0.000058835 -0.000643179 -0.000501998 3 1 -0.000330719 -0.000343900 0.000081037 4 6 -0.003168190 0.001155636 -0.002728000 5 6 0.010429108 0.030250263 0.010977399 6 1 -0.000485544 -0.000584292 0.000105800 7 1 0.000745364 0.002073224 0.000660254 8 1 0.000222925 0.000507293 0.000190853 9 1 -0.000783414 -0.002048771 -0.000656208 10 6 -0.010136918 -0.030532887 -0.010500562 11 6 0.000265041 0.002112523 -0.003792305 12 1 0.000561658 0.000471470 0.000163643 13 6 0.011098547 0.027265947 0.013034849 14 1 -0.000216876 -0.000524959 -0.000135654 15 1 -0.000074908 0.000788464 0.000226663 16 1 0.000361765 0.000276022 0.000075454 ------------------------------------------------------------------- Cartesian Forces: Max 0.030532887 RMS 0.009589883 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000502( 1) 3 H 1 -0.000338( 2) 2 0.000120( 16) 4 C 1 0.012992( 3) 3 0.000207( 17) 2 0.001230( 30) 0 5 C 4 -0.004850( 4) 1 -0.028876( 18) 3 0.000384( 31) 0 6 H 5 -0.000331( 5) 4 -0.000092( 19) 1 0.001189( 32) 0 7 H 5 0.000326( 6) 4 -0.001101( 20) 1 0.003822( 33) 0 8 H 4 0.000077( 7) 1 0.000230( 21) 5 0.001030( 34) 0 9 H 5 0.002086( 8) 4 -0.004646( 22) 1 -0.000042( 35) 0 10 C 5 -0.000264( 9) 4 -0.129730( 23) 1 -0.075265( 36) 0 11 C 10 -0.004837( 10) 5 -0.132559( 24) 4 0.000726( 37) 0 12 H 10 -0.000288( 11) 5 -0.001381( 25) 4 -0.000256( 38) 0 13 C 11 0.013007( 12) 10 -0.028939( 26) 5 -0.069273( 39) 0 14 H 11 0.000058( 13) 10 0.000138( 27) 5 -0.001022( 40) 0 15 H 13 -0.000508( 14) 11 0.000930( 28) 10 0.000857( 41) 0 16 H 13 -0.000303( 15) 11 0.000463( 29) 10 -0.000491( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.132558813 RMS 0.033442999 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 142.41092 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 58 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04177 0.00000 0.00000 -0.00001 -0.00001 2.04176 B2 2.04154 -0.00001 0.00000 -0.00003 -0.00003 2.04152 B3 2.76181 -0.00010 0.00000 -0.00016 -0.00016 2.76166 B4 2.52086 0.00026 0.00000 0.00024 0.00024 2.52111 B5 2.02343 0.00006 0.00000 0.00007 0.00007 2.02349 B6 2.03014 -0.00005 0.00000 -0.00007 -0.00007 2.03007 B7 2.03283 -0.00007 0.00000 -0.00008 -0.00008 2.03275 B8 4.92433 0.00014 0.00000 0.00046 0.00046 4.92479 B9 4.26294 0.00012 0.00000 0.00010 0.00010 4.26304 B10 2.52085 0.00028 0.00000 0.00025 0.00025 2.52110 B11 2.02332 0.00015 0.00000 0.00017 0.00017 2.02349 B12 2.76178 -0.00011 0.00000 -0.00015 -0.00015 2.76163 B13 2.03288 -0.00010 0.00000 -0.00013 -0.00013 2.03275 B14 2.04179 -0.00002 0.00000 -0.00003 -0.00003 2.04177 B15 2.04145 0.00006 0.00000 0.00006 0.00006 2.04151 A1 1.92935 -0.00002 0.00000 0.00004 0.00004 1.92939 A2 1.99242 0.00002 0.00000 0.00009 0.00009 1.99252 A3 2.10821 0.00002 0.00000 0.00003 0.00003 2.10824 A4 2.12430 -0.00011 0.00000 -0.00015 -0.00015 2.12415 A5 2.12291 -0.00009 0.00000 -0.00010 -0.00010 2.12281 A6 2.04527 0.00001 0.00000 0.00005 0.00005 2.04532 A7 2.12241 -0.00030 0.00000 -0.00017 -0.00017 2.12224 A8 1.70041 0.00004 0.00000 -0.00005 -0.00005 1.70036 A9 1.70036 -0.00007 0.00000 -0.00005 -0.00005 1.70031 A10 1.51654 0.00009 0.00000 0.00012 0.00012 1.51665 A11 2.10831 0.00006 0.00000 0.00003 0.00003 2.10834 A12 2.08384 -0.00002 0.00000 -0.00005 -0.00005 2.08379 A13 2.00318 0.00002 0.00000 0.00004 0.00004 2.00323 A14 1.99254 0.00004 0.00000 0.00008 0.00008 1.99262 D1 2.28986 0.00019 0.00000 0.00041 0.00041 2.29026 D2 0.74038 -0.00013 0.00000 -0.00030 -0.00030 0.74008 D3 -0.43279 -0.00006 0.00000 -0.00002 -0.00002 -0.43281 D4 2.94064 0.00023 0.00000 0.00035 0.00035 2.94099 D5 2.81906 0.00005 0.00000 0.00013 0.00013 2.81919 D6 1.14463 -0.00001 0.00000 0.00004 0.00004 1.14467 D7 1.15424 -0.00006 0.00000 0.00006 0.00006 1.15430 D8 -0.97195 0.00000 0.00000 0.00004 0.00004 -0.97191 D9 1.15022 0.00001 0.00000 0.00000 0.00000 1.15022 D10 1.15420 -0.00003 0.00000 0.00006 0.00006 1.15426 D11 -1.65782 -0.00006 0.00000 -0.00010 -0.00010 -1.65792 D12 -3.28942 0.00011 0.00000 0.00014 0.00014 -3.28928 D13 0.74056 -0.00020 0.00000 -0.00031 -0.00031 0.74025 Item Value Threshold Pt 15 Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.000459 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in energy=-6.770175D-08 Optimization completed. -- Optimized point # 15 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0805 -DE/DX = -0.0005 ! ! B2 1.0803 -DE/DX = -0.0003 ! ! B3 1.4614 -DE/DX = 0.013 ! ! B4 1.3341 -DE/DX = -0.0049 ! ! B5 1.0708 -DE/DX = -0.0003 ! ! B6 1.0743 -DE/DX = 0.0003 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.6061 -DE/DX = 0.0021 ! ! B9 2.2559 -DE/DX = -0.0003 ! ! B10 1.3341 -DE/DX = -0.0048 ! ! B11 1.0708 -DE/DX = -0.0003 ! ! B12 1.4614 -DE/DX = 0.013 ! ! B13 1.0757 -DE/DX = 0.0001 ! ! B14 1.0805 -DE/DX = -0.0005 ! ! B15 1.0803 -DE/DX = -0.0003 ! ! A1 110.5461 -DE/DX = 0.0001 ! ! A2 114.1629 -DE/DX = 0.0002 ! ! A3 120.7934 -DE/DX = -0.0289 ! ! A4 121.705 -DE/DX = -0.0001 ! ! A5 121.6279 -DE/DX = -0.0011 ! ! A6 117.1883 -DE/DX = 0.0002 ! ! A7 121.5955 -DE/DX = -0.0046 ! ! A8 97.4236 -DE/DX = -0.1297 ! ! A9 97.4203 -DE/DX = -0.1326 ! ! A10 86.8977 -DE/DX = -0.0014 ! ! A11 120.7989 -DE/DX = -0.0289 ! ! A12 119.3925 -DE/DX = 0.0001 ! ! A13 114.7765 -DE/DX = 0.0009 ! ! A14 114.1685 -DE/DX = 0.0005 ! ! D1 131.2224 -DE/DX = 0.0012 ! ! D2 42.4036 -DE/DX = 0.0004 ! ! D3 -24.798 -DE/DX = 0.0012 ! ! D4 168.5062 -DE/DX = 0.0038 ! ! D5 161.5278 -DE/DX = 0.001 ! ! D6 65.5847 -DE/DX = 0.0 ! ! D7 66.1368 -DE/DX = -0.0753 ! ! D8 -55.6863 -DE/DX = 0.0007 ! ! D9 65.9029 -DE/DX = -0.0003 ! ! D10 66.1341 -DE/DX = -0.0693 ! ! D11 -94.9917 -DE/DX = -0.001 ! ! D12 -188.462 -DE/DX = 0.0009 ! ! D13 42.4133 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 3.08742 NET REACTION COORDINATE UP TO THIS POINT = 1.49696 # OF POINTS ALONG THE PATH = 15 # 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 H 1 1.080727( 1) 3 3 H 1 1.080615( 2) 2 110.345( 16) 4 4 C 1 1.465062( 3) 3 113.907( 17) 2 130.465( 30) 0 5 5 C 4 1.332347( 4) 1 120.835( 18) 3 42.584( 31) 0 6 6 H 5 1.070794( 5) 4 121.762( 19) 1 -24.091( 32) 0 7 7 H 5 1.074097( 6) 4 121.711( 20) 1 168.157( 33) 0 8 8 H 4 1.075525( 7) 1 117.165( 21) 5 161.749( 34) 0 9 9 H 5 2.619020( 8) 4 121.138( 22) 1 65.505( 35) 0 10 10 C 5 2.271226( 9) 4 97.103( 23) 1 66.036( 36) 0 11 11 C 10 1.332356( 10) 5 97.099( 24) 4 -55.711( 37) 0 12 12 H 10 1.070982( 11) 5 86.377( 25) 4 65.873( 38) 0 13 13 C 11 1.465053( 12) 10 120.842( 26) 5 66.032( 39) 0 14 14 H 11 1.075449( 13) 10 119.435( 27) 5 -95.307( 40) 0 15 15 H 13 1.080694( 14) 11 114.525( 28) 10 -189.047( 41) 0 16 16 H 13 1.080757( 15) 11 113.911( 29) 10 42.592( 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 1 0 0.000000 0.000000 1.080727 3 1 0 1.013200 0.000000 -0.375705 4 6 0 -0.858895 1.018993 -0.608572 5 6 0 -0.819036 1.251292 -1.919906 6 1 0 0.045069 1.017945 -2.507673 7 1 0 -1.562404 1.852321 -2.409656 8 1 0 -1.710102 1.347589 -0.039163 9 1 0 -1.581604 -0.569044 -3.641572 10 6 0 -1.637523 -0.759763 -2.586391 11 6 0 -0.737102 -1.518726 -1.963181 12 1 0 -2.552896 -0.467511 -2.113441 13 6 0 -0.674292 -1.561343 -0.500095 14 1 0 0.127657 -1.862983 -2.501947 15 1 0 -0.015636 -2.319635 -0.101266 16 1 0 -1.641846 -1.614132 -0.021462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080727 0.000000 3 H 1.080615 1.774196 0.000000 4 C 1.465062 2.151692 2.144135 0.000000 5 C 2.433638 3.352664 2.703216 1.332347 0.000000 6 H 2.706782 3.730262 2.553189 2.103268 1.070794 7 H 3.417402 4.249114 3.768525 2.105531 1.074097 8 H 2.177608 2.448387 3.057062 1.075525 2.083378 9 H 4.010777 5.012524 4.209834 3.499037 2.619020 10 C 3.154067 4.087355 3.534218 2.771642 2.271226 11 C 2.589194 3.480693 2.808944 2.879204 2.771568 12 H 3.347010 4.115648 3.994413 2.709975 2.449084 13 C 1.772726 2.321952 2.302367 2.589205 3.154003 14 H 3.121978 4.040119 2.962397 3.586634 3.306617 15 H 2.321897 2.603471 2.552357 3.480644 4.087105 16 H 2.302508 2.552626 3.127328 2.809103 3.534369 6 7 8 9 10 6 H 0.000000 7 H 1.813770 0.000000 8 H 3.046773 2.428127 0.000000 9 H 2.539750 2.716798 4.082566 0.000000 10 C 2.448992 2.619133 3.306746 1.073736 0.000000 11 C 2.709791 3.499202 3.586688 2.105250 1.332356 12 H 3.018514 2.539771 2.882277 1.813533 1.070982 13 C 3.346727 4.011018 3.122058 3.417126 2.433716 14 H 2.882118 4.082684 4.444146 2.427879 2.083287 15 H 4.115085 5.012621 4.040249 4.248599 3.352545 16 H 3.994341 4.210235 2.962561 3.768426 2.703484 11 12 13 14 15 11 C 0.000000 12 H 2.103506 0.000000 13 C 1.465053 2.707121 0.000000 14 H 1.075449 3.046908 2.177504 0.000000 15 H 2.151440 3.730536 1.080694 2.447924 0.000000 16 H 2.144279 2.553650 1.080757 3.057102 1.774447 16 16 H 0.000000 Interatomic angles: H2-C1-H3=110.3453 H2-C1-C4=114.5439 H3-C1-C4=113.9072 C1-C4-C5=120.835 C4-C5-H6=121.7623 C4-C5-H7=121.7107 H6-C5-H7=115.4775 C1-C4-H8=117.1654 C5-C4-H8=119.438 C4-C5-H9=121.1385 H6-C5-H9= 73.8988 H7-C5-H9= 83.5506 C4-C5-C10= 97.1032 H6-C5-C10= 86.3753 H7-C5-C10= 96.4455 H9-C5-C10= 24.0404 C5-C10-C11= 97.099 C5-C10-H12= 86.3765 C11-C10-H12=121.7695 C10-C11-C13=120.8416 C10-C11-H14=119.4346 C13-C11-H14=117.1622 C11-C13-H15=114.5252 C11-C13-H16=113.9107 H15-C13-H16=110.3604 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 -0.853933 1.224098 -0.238212 2 1 0 -1.288760 2.118283 0.185262 3 1 0 -0.842990 1.286228 -1.316984 4 6 0 -1.412365 -0.027820 0.278761 5 6 0 -1.100493 -1.196665 -0.279530 6 1 0 -0.772423 -1.265903 -1.296474 7 1 0 -1.344477 -2.130461 0.191832 8 1 0 -1.821031 -0.009423 1.273450 9 1 0 1.345091 -2.129776 -0.191853 10 6 0 1.100876 -1.196419 0.279433 11 6 0 1.412353 -0.027395 -0.278722 12 1 0 0.772790 -1.266037 1.296544 13 6 0 0.853560 1.224348 0.238260 14 1 0 1.820988 -0.008807 -1.273339 15 1 0 1.288168 2.118437 -0.185558 16 1 0 0.842660 1.286574 1.317170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5742479 4.0061062 2.4547222 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 231.6123526436 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) = -231.643319172 A.U. after 13 cycles Convg = 0.3033D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008576034 -0.029306751 -0.007307416 2 1 -0.000091619 -0.000691323 -0.000518941 3 1 -0.000351379 -0.000401650 0.000027232 4 6 -0.002908279 0.000955061 -0.002575925 5 6 0.010739180 0.029869480 0.011087139 6 1 -0.000565705 -0.000425652 0.000148924 7 1 0.000765058 0.002313495 0.000658667 8 1 0.000143311 0.000552038 0.000319659 9 1 -0.000855769 -0.002136059 -0.001182018 10 6 -0.010535796 -0.030267327 -0.010012273 11 6 0.000181200 0.002143218 -0.003374860 12 1 0.000763971 0.000297023 -0.000029937 13 6 0.010871456 0.026580943 0.012651040 14 1 -0.000035613 -0.000641261 -0.000211591 15 1 -0.000043644 0.000816763 0.000282974 16 1 0.000499662 0.000342002 0.000037327 ------------------------------------------------------------------- Cartesian Forces: Max 0.030267327 RMS 0.009440318 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000519( 1) 3 H 1 -0.000339( 2) 2 0.000187( 16) 4 C 1 0.012617( 3) 3 0.000244( 17) 2 0.001324( 30) 0 5 C 4 -0.004507( 4) 1 -0.028379( 18) 3 0.000334( 31) 0 6 H 5 -0.000445( 5) 4 -0.000008( 19) 1 0.000981( 32) 0 7 H 5 0.000465( 6) 4 -0.001113( 20) 1 0.004178( 33) 0 8 H 4 0.000224( 7) 1 0.000148( 21) 5 0.001103( 34) 0 9 H 5 0.002511( 8) 4 -0.003082( 22) 1 -0.000030( 35) 0 10 C 5 0.000225( 9) 4 -0.129397( 23) 1 -0.074537( 36) 0 11 C 10 -0.004514( 10) 5 -0.130318( 24) 4 0.000833( 37) 0 12 H 10 -0.000585( 11) 5 -0.001149( 25) 4 -0.000183( 38) 0 13 C 11 0.012633( 12) 10 -0.028349( 26) 5 -0.068336( 39) 0 14 H 11 0.000283( 13) 10 0.000241( 27) 5 -0.001067( 40) 0 15 H 13 -0.000495( 14) 11 0.001038( 28) 10 0.000920( 41) 0 16 H 13 -0.000447( 15) 11 0.000514( 29) 10 -0.000603( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.130318095 RMS 0.033082379 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 141.28175 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 58 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04228 0.00000 0.00000 -0.00001 -0.00001 2.04227 B2 2.04207 0.00001 0.00000 0.00001 0.00001 2.04207 B3 2.76857 -0.00009 0.00000 -0.00011 -0.00011 2.76846 B4 2.51777 0.00011 0.00000 0.00007 0.00007 2.51784 B5 2.02351 -0.00010 0.00000 -0.00013 -0.00013 2.02338 B6 2.02975 0.00015 0.00000 0.00020 0.00020 2.02995 B7 2.03245 0.00016 0.00000 0.00021 0.00021 2.03265 B8 4.94923 0.00046 0.00000 0.00082 0.00082 4.95005 B9 4.29199 0.00011 0.00000 0.00010 0.00010 4.29209 B10 2.51779 0.00004 0.00000 0.00006 0.00006 2.51784 B11 2.02386 -0.00030 0.00000 -0.00038 -0.00038 2.02349 B12 2.76855 -0.00011 0.00000 -0.00011 -0.00011 2.76843 B13 2.03230 0.00024 0.00000 0.00031 0.00031 2.03261 B14 2.04222 0.00003 0.00000 0.00003 0.00003 2.04225 B15 2.04233 -0.00014 0.00000 -0.00019 -0.00019 2.04215 A1 1.92589 0.00000 0.00000 0.00006 0.00006 1.92595 A2 1.98806 0.00000 0.00000 0.00005 0.00005 1.98810 A3 2.10897 0.00006 0.00000 0.00004 0.00004 2.10901 A4 2.12515 -0.00002 0.00000 -0.00003 -0.00003 2.12512 A5 2.12425 -0.00003 0.00000 -0.00004 -0.00004 2.12422 A6 2.04492 -0.00002 0.00000 -0.00001 -0.00001 2.04491 A7 2.11427 0.00030 0.00000 0.00002 0.00002 2.11428 A8 1.69477 -0.00013 0.00000 -0.00005 -0.00005 1.69472 A9 1.69470 0.00004 0.00000 -0.00004 -0.00004 1.69466 A10 1.50756 0.00011 0.00000 0.00012 0.00012 1.50768 A11 2.10908 0.00003 0.00000 0.00003 0.00003 2.10911 A12 2.08453 0.00003 0.00000 0.00002 0.00002 2.08455 A13 1.99884 0.00006 0.00000 0.00009 0.00009 1.99893 A14 1.98812 0.00003 0.00000 0.00006 0.00006 1.98818 D1 2.27704 0.00014 0.00000 0.00030 0.00030 2.27735 D2 0.74324 -0.00009 0.00000 -0.00022 -0.00022 0.74301 D3 -0.42047 -0.00008 0.00000 -0.00004 -0.00004 -0.42051 D4 2.93489 0.00022 0.00000 0.00031 0.00031 2.93520 D5 2.82305 0.00006 0.00000 0.00013 0.00013 2.82318 D6 1.14327 0.00002 0.00000 0.00005 0.00005 1.14332 D7 1.15254 0.00002 0.00000 0.00006 0.00006 1.15260 D8 -0.97234 -0.00005 0.00000 0.00000 0.00000 -0.97234 D9 1.14970 0.00007 0.00000 0.00006 0.00006 1.14976 D10 1.15248 0.00006 0.00000 0.00007 0.00007 1.15255 D11 -1.66343 -0.00003 0.00000 -0.00006 -0.00006 -1.66349 D12 -3.29949 0.00006 0.00000 0.00008 0.00008 -3.29941 D13 0.74337 -0.00011 0.00000 -0.00020 -0.00020 0.74317 Item Value Threshold Pt 16 Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.000816 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in energy=-1.780213D-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 H 1 1.080723( 1) 3 3 H 1 1.080619( 2) 2 110.349( 16) 4 4 C 1 1.465004( 3) 3 113.910( 17) 2 130.482( 30) 0 5 5 C 4 1.332386( 4) 1 120.837( 18) 3 42.572( 31) 0 6 6 H 5 1.070726( 5) 4 121.761( 19) 1 -24.094( 32) 0 7 7 H 5 1.074201( 6) 4 121.709( 20) 1 168.175( 33) 0 8 8 H 4 1.075634( 7) 1 117.165( 21) 5 161.756( 34) 0 9 9 H 5 2.619452( 8) 4 121.140( 22) 1 65.508( 35) 0 10 10 C 5 2.271276( 9) 4 97.101( 23) 1 66.039( 36) 0 11 11 C 10 1.332385( 10) 5 97.097( 24) 4 -55.711( 37) 0 12 12 H 10 1.070782( 11) 5 86.383( 25) 4 65.876( 38) 0 13 13 C 11 1.464993( 12) 10 120.843( 26) 5 66.036( 39) 0 14 14 H 11 1.075613( 13) 10 119.436( 27) 5 -95.311( 40) 0 15 15 H 13 1.080713( 14) 11 114.530( 28) 10 -189.042( 41) 0 16 16 H 13 1.080658( 15) 11 113.914( 29) 10 42.580( 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 1 0 0.000000 0.000000 1.080723 3 1 0 1.013182 0.000000 -0.375765 4 6 0 -0.859054 1.018668 -0.608752 5 6 0 -0.819193 1.250831 -1.920149 6 1 0 0.044968 1.017659 -2.507781 7 1 0 -1.562613 1.851925 -2.409966 8 1 0 -1.710391 1.347263 -0.039332 9 1 0 -1.581478 -0.570113 -3.641954 10 6 0 -1.637330 -0.760520 -2.586343 11 6 0 -0.736742 -1.519202 -1.962971 12 1 0 -2.552667 -0.468495 -2.113633 13 6 0 -0.673974 -1.561637 -0.499939 14 1 0 0.128207 -1.863485 -2.501744 15 1 0 -0.015099 -2.319660 -0.100909 16 1 0 -1.641420 -1.614398 -0.021309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080723 0.000000 3 H 1.080619 1.774230 0.000000 4 C 1.465004 2.151739 2.144117 0.000000 5 C 2.433645 3.352743 2.703202 1.332386 0.000000 6 H 2.706772 3.730283 2.553147 2.103228 1.070726 7 H 3.417503 4.249270 3.768597 2.105632 1.074201 8 H 2.177637 2.448485 3.057148 1.075634 2.083508 9 H 4.011226 5.012961 4.210140 3.499491 2.619452 10 C 3.154110 4.087372 3.534156 2.771658 2.271276 11 C 2.589212 3.480637 2.808813 2.879176 2.771591 12 H 3.347094 4.115763 3.994365 2.710101 2.449174 13 C 1.772820 2.321948 2.302308 2.589222 3.154055 14 H 3.122137 4.040184 2.962355 3.586769 3.306779 15 H 2.321903 2.603326 2.552201 3.480604 4.087128 16 H 2.302389 2.552452 3.127112 2.808954 3.534288 6 7 8 9 10 6 H 0.000000 7 H 1.813804 0.000000 8 H 3.046828 2.428257 0.000000 9 H 2.540216 2.717429 4.083116 0.000000 10 C 2.449126 2.619458 3.306864 1.074099 0.000000 11 C 2.709899 3.499481 3.586782 2.105548 1.332385 12 H 3.018562 2.540151 2.882556 1.813643 1.070782 13 C 3.346801 4.011271 3.122182 3.417447 2.433706 14 H 2.882353 4.083083 4.444415 2.428150 2.083461 15 H 4.115136 5.012850 4.040313 4.248936 3.352601 16 H 3.994267 4.210379 2.962519 3.768713 2.703428 11 12 13 14 15 11 C 0.000000 12 H 2.103395 0.000000 13 C 1.464993 2.707112 0.000000 14 H 1.075613 3.046918 2.177574 0.000000 15 H 2.151459 3.730566 1.080713 2.447987 0.000000 16 H 2.144191 2.553681 1.080658 3.057153 1.774444 16 16 H 0.000000 Interatomic angles: H2-C1-H3=110.3486 H2-C1-C4=114.5526 H3-C1-C4=113.9098 C1-C4-C5=120.8372 C4-C5-H6=121.7606 C4-C5-H7=121.7086 H6-C5-H7=115.4778 C1-C4-H8=117.1648 C5-C4-H8=119.4386 C4-C5-H9=121.1396 H6-C5-H9= 73.9031 H7-C5-H9= 83.562 C4-C5-C10= 97.1005 H6-C5-C10= 86.382 H7-C5-C10= 96.4594 H9-C5-C10= 24.0442 C5-C10-C11= 97.097 C5-C10-H12= 86.3835 C11-C10-H12=121.7724 C10-C11-C13=120.8431 C10-C11-H14=119.4357 C13-C11-H14=117.1617 C11-C13-H15=114.5302 C11-C13-H16=113.9144 H15-C13-H16=110.3662 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 -0.854092 1.224021 -0.238197 2 1 0 -1.288856 2.118244 0.185248 3 1 0 -0.842984 1.286125 -1.316973 4 6 0 -1.412354 -0.027912 0.278760 5 6 0 -1.100412 -1.196773 -0.279549 6 1 0 -0.772448 -1.265965 -1.296459 7 1 0 -1.344594 -2.130655 0.191776 8 1 0 -1.821123 -0.009530 1.273524 9 1 0 1.345613 -2.129944 -0.191897 10 6 0 1.100992 -1.196323 0.279483 11 6 0 1.412340 -0.027245 -0.278702 12 1 0 0.773072 -1.266017 1.296432 13 6 0 0.853503 1.224416 0.238260 14 1 0 1.821097 -0.008605 -1.273444 15 1 0 1.287918 2.118595 -0.185610 16 1 0 0.842440 1.286638 1.317069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5741578 4.0059656 2.4546447 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 231.6087953347 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) = -231.643319751 A.U. after 8 cycles Convg = 0.1763D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008546586 -0.029343350 -0.007320392 2 1 -0.000093475 -0.000678024 -0.000519645 3 1 -0.000351850 -0.000389390 0.000035993 4 6 -0.002978985 0.001006038 -0.002558825 5 6 0.010644344 0.029920821 0.011115777 6 1 -0.000529743 -0.000444261 0.000115816 7 1 0.000810381 0.002256328 0.000690349 8 1 0.000203820 0.000527956 0.000273237 9 1 -0.000858916 -0.002173441 -0.000913518 10 6 -0.010372711 -0.030281658 -0.010324550 11 6 0.000260107 0.002104521 -0.003469457 12 1 0.000640604 0.000347809 0.000040488 13 6 0.010929171 0.026600148 0.012651902 14 1 -0.000134193 -0.000597955 -0.000153813 15 1 -0.000059460 0.000820729 0.000271908 16 1 0.000437492 0.000323731 0.000064729 ------------------------------------------------------------------- Cartesian Forces: Max 0.030281658 RMS 0.009450981 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000520( 1) 3 H 1 -0.000342( 2) 2 0.000191( 16) 4 C 1 0.012630( 3) 3 0.000245( 17) 2 0.001298( 30) 0 5 C 4 -0.004547( 4) 1 -0.028393( 18) 3 0.000347( 31) 0 6 H 5 -0.000394( 5) 4 0.000001( 19) 1 0.000997( 32) 0 7 H 5 0.000387( 6) 4 -0.001111( 20) 1 0.004150( 33) 0 8 H 4 0.000145( 7) 1 0.000155( 21) 5 0.001097( 34) 0 9 H 5 0.002361( 8) 4 -0.004201( 22) 1 -0.000032( 35) 0 10 C 5 0.000261( 9) 4 -0.128214( 23) 1 -0.074472( 36) 0 11 C 10 -0.004547( 10) 5 -0.130276( 24) 4 0.000875( 37) 0 12 H 10 -0.000435( 11) 5 -0.001172( 25) 4 -0.000185( 38) 0 13 C 11 0.012652( 12) 10 -0.028366( 26) 5 -0.068288( 39) 0 14 H 11 0.000161( 13) 10 0.000231( 27) 5 -0.001063( 40) 0 15 H 13 -0.000512( 14) 11 0.001027( 28) 10 0.000903( 41) 0 16 H 13 -0.000379( 15) 11 0.000508( 29) 10 -0.000575( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.130275640 RMS 0.032966284 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) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 141.94096 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 58 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 B2 2.04207 0.00000 0.00000 0.00000 0.00000 2.04208 B3 2.76846 0.00000 0.00000 0.00000 0.00000 2.76846 B4 2.51784 -0.00002 0.00000 -0.00001 -0.00001 2.51783 B5 2.02338 0.00000 0.00000 0.00000 0.00000 2.02338 B6 2.02995 0.00000 0.00000 0.00000 0.00000 2.02994 B7 2.03265 0.00000 0.00000 0.00000 0.00000 2.03265 B8 4.95005 0.00000 -0.00002 0.00003 0.00000 4.95005 B9 4.29209 0.00000 -0.00001 0.00000 -0.00001 4.29208 B10 2.51784 -0.00001 0.00000 -0.00001 -0.00001 2.51783 B11 2.02349 0.00000 0.00001 0.00000 0.00001 2.02349 B12 2.76843 0.00000 0.00000 0.00000 0.00000 2.76844 B13 2.03261 0.00000 -0.00001 0.00000 -0.00001 2.03261 B14 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 B15 2.04215 0.00000 0.00000 0.00000 0.00001 2.04215 A1 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A2 1.98810 0.00000 0.00000 0.00000 0.00000 1.98810 A3 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A4 2.12512 0.00001 0.00000 0.00001 0.00001 2.12513 A5 2.12422 0.00000 0.00000 0.00001 0.00001 2.12422 A6 2.04491 0.00000 0.00000 0.00000 0.00000 2.04491 A7 2.11428 -0.00001 0.00000 0.00000 0.00000 2.11429 A8 1.69472 0.00001 0.00000 0.00000 0.00000 1.69473 A9 1.69466 0.00000 0.00000 0.00000 0.00000 1.69466 A10 1.50768 0.00000 0.00000 0.00000 0.00000 1.50767 A11 2.10911 0.00000 0.00000 0.00000 0.00000 2.10911 A12 2.08455 0.00000 0.00000 0.00000 0.00000 2.08455 A13 1.99893 0.00000 0.00000 0.00000 0.00000 1.99893 A14 1.98818 0.00000 0.00000 0.00000 0.00000 1.98818 D1 2.27735 -0.00001 0.00000 -0.00002 -0.00002 2.27733 D2 0.74301 0.00001 0.00000 0.00001 0.00001 0.74303 D3 -0.42051 0.00000 0.00000 0.00000 -0.00001 -0.42052 D4 2.93520 0.00000 0.00000 0.00000 0.00000 2.93520 D5 2.82318 0.00000 0.00000 0.00000 0.00000 2.82318 D6 1.14332 0.00000 0.00000 0.00000 0.00000 1.14332 D7 1.15260 0.00000 0.00000 0.00000 0.00000 1.15260 D8 -0.97234 0.00000 0.00000 0.00000 0.00000 -0.97234 D9 1.14976 0.00000 0.00000 0.00001 0.00001 1.14977 D10 1.15255 0.00000 0.00000 0.00000 0.00000 1.15255 D11 -1.66349 0.00000 0.00000 0.00000 0.00000 -1.66349 D12 -3.29941 -0.00001 0.00000 -0.00001 -0.00001 -3.29941 D13 0.74317 0.00001 0.00000 0.00001 0.00002 0.74318 Item Value Threshold Pt 16 Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in energy=-2.098106D-10 Optimization completed. -- Optimized point # 16 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0807 -DE/DX = -0.0005 ! ! B2 1.0806 -DE/DX = -0.0003 ! ! B3 1.465 -DE/DX = 0.0126 ! ! B4 1.3324 -DE/DX = -0.0045 ! ! B5 1.0707 -DE/DX = -0.0004 ! ! B6 1.0742 -DE/DX = 0.0004 ! ! B7 1.0756 -DE/DX = 0.0001 ! ! B8 2.6195 -DE/DX = 0.0024 ! ! B9 2.2713 -DE/DX = 0.0003 ! ! B10 1.3324 -DE/DX = -0.0045 ! ! B11 1.0708 -DE/DX = -0.0004 ! ! B12 1.465 -DE/DX = 0.0127 ! ! B13 1.0756 -DE/DX = 0.0002 ! ! B14 1.0807 -DE/DX = -0.0005 ! ! B15 1.0807 -DE/DX = -0.0004 ! ! A1 110.3486 -DE/DX = 0.0002 ! ! A2 113.9096 -DE/DX = 0.0002 ! ! A3 120.8371 -DE/DX = -0.0284 ! ! A4 121.7611 -DE/DX = 0.0 ! ! A5 121.7089 -DE/DX = -0.0011 ! ! A6 117.1647 -DE/DX = 0.0002 ! ! A7 121.1397 -DE/DX = -0.0042 ! ! A8 97.1008 -DE/DX = -0.1282 ! ! A9 97.0971 -DE/DX = -0.1303 ! ! A10 86.3834 -DE/DX = -0.0012 ! ! A11 120.8431 -DE/DX = -0.0284 ! ! A12 119.4358 -DE/DX = 0.0002 ! ! A13 114.5303 -DE/DX = 0.001 ! ! A14 113.9144 -DE/DX = 0.0005 ! ! D1 130.4813 -DE/DX = 0.0013 ! ! D2 42.5723 -DE/DX = 0.0003 ! ! D3 -24.0941 -DE/DX = 0.001 ! ! D4 168.1746 -DE/DX = 0.0042 ! ! D5 161.756 -DE/DX = 0.0011 ! ! D6 65.5076 -DE/DX = 0.0 ! ! D7 66.0393 -DE/DX = -0.0745 ! ! D8 -55.7112 -DE/DX = 0.0009 ! ! D9 65.8767 -DE/DX = -0.0002 ! ! D10 66.0362 -DE/DX = -0.0683 ! ! D11 -95.3107 -DE/DX = -0.0011 ! ! D12 -189.0425 -DE/DX = 0.0009 ! ! D13 42.5813 -DE/DX = -0.0006 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 3.58465 NET REACTION COORDINATE UP TO THIS POINT = 1.59695 # 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 H 1 1.080978( 1) 3 3 H 1 1.080940( 2) 2 110.152( 16) 4 4 C 1 1.468631( 3) 3 113.653( 17) 2 129.732( 30) 0 5 5 C 4 1.330541( 4) 1 120.881( 18) 3 42.747( 31) 0 6 6 H 5 1.070578( 5) 4 121.825( 19) 1 -23.393( 32) 0 7 7 H 5 1.074265( 6) 4 121.794( 20) 1 167.841( 33) 0 8 8 H 4 1.075724( 7) 1 117.137( 21) 5 161.984( 34) 0 9 9 H 5 2.633015( 8) 4 120.695( 22) 1 65.431( 35) 0 10 10 C 5 2.286617( 9) 4 96.779( 23) 1 65.942( 36) 0 11 11 C 10 1.330535( 10) 5 96.775( 24) 4 -55.739( 37) 0 12 12 H 10 1.070508( 11) 5 85.869( 25) 4 65.855( 38) 0 13 13 C 11 1.468616( 12) 10 120.887( 26) 5 65.939( 39) 0 14 14 H 11 1.075753( 13) 10 119.483( 27) 5 -95.627( 40) 0 15 15 H 13 1.080991( 14) 11 114.287( 28) 10 -189.627( 41) 0 16 16 H 13 1.080885( 15) 11 113.659( 29) 10 42.757( 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 1 0 0.000000 0.000000 1.080978 3 1 0 1.014766 0.000000 -0.372400 4 6 0 -0.849383 1.034559 -0.604247 5 6 0 -0.802681 1.278930 -1.911321 6 1 0 0.056662 1.034221 -2.501053 7 1 0 -1.541181 1.886929 -2.400198 8 1 0 -1.697932 1.367915 -0.033266 9 1 0 -1.580386 -0.541306 -3.647605 10 6 0 -1.639253 -0.737072 -2.592865 11 6 0 -0.742701 -1.497717 -1.970020 12 1 0 -2.548980 -0.432735 -2.117718 13 6 0 -0.680022 -1.541669 -0.503401 14 1 0 0.120118 -1.847933 -2.508666 15 1 0 -0.030017 -2.310087 -0.108980 16 1 0 -1.649878 -1.594803 -0.029198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080978 0.000000 3 H 1.080940 1.772585 0.000000 4 C 1.468631 2.152149 2.144555 0.000000 5 C 2.435797 3.351687 2.703156 1.330541 0.000000 6 H 2.707044 3.728776 2.553182 2.102092 1.070578 7 H 3.420042 4.249038 3.768996 2.104889 1.074265 8 H 2.180658 2.448612 3.056948 1.075724 2.082422 9 H 4.011939 5.014990 4.213644 3.504247 2.633015 10 C 3.154897 4.089933 3.538016 2.777981 2.286617 11 C 2.583746 3.478987 2.807888 2.879087 2.777915 12 H 3.342048 4.112932 3.991701 2.707799 2.453967 13 C 1.758575 2.312883 2.294823 2.583758 3.154847 14 H 3.118123 4.039161 2.962918 3.588245 3.314461 15 H 2.312851 2.598731 2.549012 3.478981 4.089803 16 H 2.294852 2.549114 3.124342 2.808028 3.538144 6 7 8 9 10 6 H 0.000000 7 H 1.813941 0.000000 8 H 3.046296 2.428233 0.000000 9 H 2.544954 2.730181 4.089302 0.000000 10 C 2.453984 2.632892 3.314508 1.074367 0.000000 11 C 2.707709 3.504062 3.588221 2.104929 1.330535 12 H 3.014676 2.544857 2.882978 1.813978 1.070508 13 C 3.341934 4.011822 3.118148 3.420146 2.435849 14 H 2.882862 4.089116 4.446862 2.428202 2.082424 15 H 4.112654 5.014802 4.039229 4.249011 3.351672 16 H 3.991755 4.213776 2.963110 3.769290 2.703369 11 12 13 14 15 11 C 0.000000 12 H 2.102057 0.000000 13 C 1.468616 2.707167 0.000000 14 H 1.075753 3.046261 2.180621 0.000000 15 H 2.152054 3.728894 1.080991 2.448391 0.000000 16 H 2.144571 2.553565 1.080885 3.056913 1.772554 16 16 H 0.000000 Interatomic angles: H2-C1-H3=110.1522 H2-C1-C4=114.295 H3-C1-C4=113.6531 C1-C4-C5=120.8811 C4-C5-H6=121.8253 C4-C5-H7=121.7944 H6-C5-H7=115.4987 C1-C4-H8=117.1374 C5-C4-H8=119.4852 C4-C5-H9=120.6946 H6-C5-H9= 73.4902 H7-C5-H9= 83.5762 C4-C5-C10= 96.7786 H6-C5-C10= 85.8687 H7-C5-C10= 96.4214 H9-C5-C10= 23.9208 C5-C10-C11= 96.7753 C5-C10-H12= 85.8692 C11-C10-H12=121.8283 C10-C11-C13=120.887 C10-C11-H14=119.4834 C13-C11-H14=117.1331 C11-C13-H15=114.2872 C11-C13-H16=113.6593 H15-C13-H16=110.1525 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 0.847056 1.224731 0.236955 2 1 0 1.286640 2.117670 -0.184873 3 1 0 0.841846 1.286279 1.316129 4 6 0 1.412263 -0.028746 -0.279004 5 6 0 1.107924 -1.196654 0.281094 6 1 0 0.771175 -1.265837 1.294973 7 1 0 1.351206 -2.130874 -0.190173 8 1 0 1.822914 -0.009285 -1.273070 9 1 0 -1.352330 -2.130292 0.190330 10 6 0 -1.108508 -1.196173 -0.281091 11 6 0 -1.412245 -0.028082 0.278937 12 1 0 -0.771823 -1.265639 -1.294898 13 6 0 -0.846456 1.225137 -0.236967 14 1 0 -1.822900 -0.008384 1.273029 15 1 0 -1.285623 2.118192 0.185084 16 1 0 -0.841311 1.286893 -1.316075 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5730549 4.0019044 2.4526391 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 231.5932049635 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) = -231.645231385 A.U. after 13 cycles Convg = 0.2893D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008662182 -0.028117524 -0.007361371 2 1 -0.000110023 -0.000756465 -0.000522732 3 1 -0.000412779 -0.000493366 -0.000018939 4 6 -0.002866655 0.000725764 -0.001932063 5 6 0.010657282 0.029670816 0.010756478 6 1 -0.000451140 -0.000335797 0.000116701 7 1 0.000950694 0.002412973 0.000822815 8 1 0.000292288 0.000510282 0.000283538 9 1 -0.000966892 -0.002412845 -0.000769090 10 6 -0.010612993 -0.029669947 -0.010854074 11 6 0.000740835 0.001802306 -0.002964278 12 1 0.000463738 0.000286299 0.000034468 13 6 0.010795214 0.025639582 0.012089296 14 1 -0.000222124 -0.000606809 -0.000075291 15 1 -0.000005679 0.000886846 0.000286110 16 1 0.000410415 0.000457885 0.000108433 ------------------------------------------------------------------- Cartesian Forces: Max 0.029670816 RMS 0.009246738 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000523( 1) 3 H 1 -0.000381( 2) 2 0.000225( 16) 4 C 1 0.012124( 3) 3 0.000300( 17) 2 0.001451( 30) 0 5 C 4 -0.003804( 4) 1 -0.027632( 18) 3 0.000232( 31) 0 6 H 5 -0.000350( 5) 4 -0.000018( 19) 1 0.000783( 32) 0 7 H 5 0.000338( 6) 4 -0.001217( 20) 1 0.004542( 33) 0 8 H 4 0.000078( 7) 1 0.000087( 21) 5 0.001170( 34) 0 9 H 5 0.002461( 8) 4 -0.005657( 22) 1 -0.000026( 35) 0 10 C 5 0.000897( 9) 4 -0.124123( 23) 1 -0.073472( 36) 0 11 C 10 -0.003793( 10) 5 -0.127246( 24) 4 0.000761( 37) 0 12 H 10 -0.000297( 11) 5 -0.000920( 25) 4 -0.000106( 38) 0 13 C 11 0.012137( 12) 10 -0.027546( 26) 5 -0.067058( 39) 0 14 H 11 0.000057( 13) 10 0.000313( 27) 5 -0.001114( 40) 0 15 H 13 -0.000529( 14) 11 0.001068( 28) 10 0.001044( 41) 0 16 H 13 -0.000343( 15) 11 0.000557( 29) 10 -0.000832( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.127246137 RMS 0.032149503 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 141.84620 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 57 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04275 0.00001 0.00000 0.00000 0.00000 2.04275 B2 2.04268 -0.00003 0.00000 -0.00004 -0.00004 2.04264 B3 2.77531 -0.00012 0.00000 -0.00017 -0.00017 2.77514 B4 2.51436 0.00024 0.00000 0.00023 0.00023 2.51459 B5 2.02310 0.00006 0.00000 0.00007 0.00007 2.02316 B6 2.03007 -0.00006 0.00000 -0.00008 -0.00008 2.02999 B7 2.03282 -0.00007 0.00000 -0.00009 -0.00009 2.03273 B8 4.97568 0.00015 0.00000 0.00051 0.00051 4.97619 B9 4.32108 0.00015 0.00000 0.00013 0.00013 4.32121 B10 2.51435 0.00026 0.00000 0.00024 0.00024 2.51458 B11 2.02297 0.00016 0.00000 0.00019 0.00019 2.02316 B12 2.77528 -0.00012 0.00000 -0.00017 -0.00017 2.77512 B13 2.03288 -0.00011 0.00000 -0.00014 -0.00014 2.03274 B14 2.04278 -0.00001 0.00000 -0.00002 -0.00002 2.04275 B15 2.04258 0.00005 0.00000 0.00005 0.00005 2.04263 A1 1.92252 -0.00001 0.00000 0.00006 0.00006 1.92258 A2 1.98362 0.00003 0.00000 0.00011 0.00011 1.98373 A3 2.10977 0.00002 0.00000 0.00003 0.00003 2.10981 A4 2.12625 -0.00009 0.00000 -0.00014 -0.00014 2.12612 A5 2.12571 -0.00008 0.00000 -0.00010 -0.00010 2.12562 A6 2.04443 0.00001 0.00000 0.00005 0.00005 2.04448 A7 2.10652 -0.00030 0.00000 -0.00017 -0.00017 2.10635 A8 1.68911 0.00008 0.00000 -0.00005 -0.00005 1.68906 A9 1.68905 -0.00002 0.00000 -0.00005 -0.00005 1.68899 A10 1.49870 0.00010 0.00000 0.00012 0.00012 1.49882 A11 2.10988 0.00007 0.00000 0.00004 0.00004 2.10991 A12 2.08538 -0.00001 0.00000 -0.00005 -0.00005 2.08533 A13 1.99469 0.00002 0.00000 0.00006 0.00006 1.99475 A14 1.98373 0.00005 0.00000 0.00010 0.00010 1.98382 D1 2.26425 0.00019 0.00000 0.00041 0.00041 2.26466 D2 0.74607 -0.00012 0.00000 -0.00030 -0.00030 0.74577 D3 -0.40828 -0.00007 0.00000 -0.00002 -0.00002 -0.40830 D4 2.92938 0.00025 0.00000 0.00038 0.00038 2.92976 D5 2.82715 0.00005 0.00000 0.00015 0.00015 2.82729 D6 1.14199 0.00000 0.00000 0.00005 0.00005 1.14204 D7 1.15090 -0.00003 0.00000 0.00007 0.00007 1.15097 D8 -0.97282 0.00001 0.00000 0.00004 0.00004 -0.97278 D9 1.14938 0.00002 0.00000 0.00002 0.00002 1.14940 D10 1.15085 0.00001 0.00000 0.00007 0.00007 1.15092 D11 -1.66901 -0.00006 0.00000 -0.00010 -0.00010 -1.66911 D12 -3.30962 0.00011 0.00000 0.00014 0.00014 -3.30948 D13 0.74626 -0.00019 0.00000 -0.00032 -0.00032 0.74594 Item Value Threshold Pt 17 Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.000511 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in energy=-6.663913D-08 Optimization completed. -- Optimized point # 17 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.081 -DE/DX = -0.0005 ! ! B2 1.0809 -DE/DX = -0.0004 ! ! B3 1.4685 -DE/DX = 0.0121 ! ! B4 1.3307 -DE/DX = -0.0038 ! ! B5 1.0706 -DE/DX = -0.0003 ! ! B6 1.0742 -DE/DX = 0.0003 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.6333 -DE/DX = 0.0025 ! ! B9 2.2867 -DE/DX = 0.0009 ! ! B10 1.3307 -DE/DX = -0.0038 ! ! B11 1.0706 -DE/DX = -0.0003 ! ! B12 1.4685 -DE/DX = 0.0121 ! ! B13 1.0757 -DE/DX = 0.0001 ! ! B14 1.081 -DE/DX = -0.0005 ! ! B15 1.0809 -DE/DX = -0.0003 ! ! A1 110.1556 -DE/DX = 0.0002 ! ! A2 113.6593 -DE/DX = 0.0003 ! ! A3 120.883 -DE/DX = -0.0276 ! ! A4 121.8175 -DE/DX = 0.0 ! ! A5 121.7889 -DE/DX = -0.0012 ! ! A6 117.14 -DE/DX = 0.0001 ! ! A7 120.6848 -DE/DX = -0.0057 ! ! A8 96.7759 -DE/DX = -0.1241 ! ! A9 96.7723 -DE/DX = -0.1272 ! ! A10 85.8762 -DE/DX = -0.0009 ! ! A11 120.8892 -DE/DX = -0.0275 ! ! A12 119.4805 -DE/DX = 0.0003 ! ! A13 114.2905 -DE/DX = 0.0011 ! ! A14 113.6647 -DE/DX = 0.0006 ! ! D1 129.7556 -DE/DX = 0.0015 ! ! D2 42.7293 -DE/DX = 0.0002 ! ! D3 -23.3939 -DE/DX = 0.0008 ! ! D4 167.8631 -DE/DX = 0.0045 ! ! D5 161.992 -DE/DX = 0.0012 ! ! D6 65.434 -DE/DX = 0.0 ! ! D7 65.9458 -DE/DX = -0.0735 ! ! D8 -55.7361 -DE/DX = 0.0008 ! ! D9 65.8557 -DE/DX = -0.0001 ! ! D10 65.9428 -DE/DX = -0.0671 ! ! D11 -95.6332 -DE/DX = -0.0011 ! ! D12 -189.6191 -DE/DX = 0.001 ! ! D13 42.7391 -DE/DX = -0.0008 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.95918 NET REACTION COORDINATE UP TO THIS POINT = 1.69694 # 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 H 1 1.081242( 1) 3 3 H 1 1.081143( 2) 2 109.970( 16) 4 4 C 1 1.471880( 3) 3 113.424( 17) 2 129.081( 30) 0 5 5 C 4 1.329229( 4) 1 120.932( 18) 3 42.849( 31) 0 6 6 H 5 1.070644( 5) 4 121.855( 19) 1 -22.696( 32) 0 7 7 H 5 1.074053( 6) 4 121.856( 20) 1 167.598( 33) 0 8 8 H 4 1.075503( 7) 1 117.122( 21) 5 162.245( 34) 0 9 9 H 5 2.647531( 8) 4 120.204( 22) 1 65.366( 35) 0 10 10 C 5 2.302238( 9) 4 96.446( 23) 1 65.860( 36) 0 11 11 C 10 1.329238( 10) 5 96.441( 24) 4 -55.755( 37) 0 12 12 H 10 1.070874( 11) 5 85.383( 25) 4 65.836( 38) 0 13 13 C 11 1.471872( 12) 10 120.940( 26) 5 65.856( 39) 0 14 14 H 11 1.075415( 13) 10 119.517( 27) 5 -95.969( 40) 0 15 15 H 13 1.081205( 14) 11 114.056( 28) 10 -190.178( 41) 0 16 16 H 13 1.081298( 15) 11 113.427( 29) 10 42.857( 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 1 0 0.000000 0.000000 1.081242 3 1 0 1.016137 0.000000 -0.369237 4 6 0 -0.840712 1.048403 -0.600404 5 6 0 -0.787178 1.304208 -1.903687 6 1 0 0.068058 1.048832 -2.494984 7 1 0 -1.520741 1.918742 -2.391357 8 1 0 -1.686563 1.386074 -0.028372 9 1 0 -1.578482 -0.519197 -3.652530 10 6 0 -1.639862 -0.718033 -2.599225 11 6 0 -0.746100 -1.479117 -1.975673 12 1 0 -2.544974 -0.402470 -2.121770 13 6 0 -0.683859 -1.523414 -0.505785 14 1 0 0.114484 -1.834686 -2.513707 15 1 0 -0.041498 -2.300407 -0.115071 16 1 0 -1.656187 -1.576662 -0.035734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081242 0.000000 3 H 1.081143 1.770996 0.000000 4 C 1.471880 2.152645 2.144872 0.000000 5 C 2.438162 3.351180 2.703228 1.329229 0.000000 6 H 2.707328 3.727476 2.552979 2.101261 1.070644 7 H 3.422399 4.248903 3.769124 2.104150 1.074053 8 H 2.183232 2.448865 3.056465 1.075503 2.081442 9 H 4.012748 5.016949 4.216827 3.509580 2.647531 10 C 3.156056 4.092744 3.541574 2.784641 2.302238 11 C 2.578321 3.476951 2.806048 2.879006 2.784558 12 H 3.337781 4.110738 3.989344 2.706307 2.459706 13 C 1.744784 2.303716 2.286793 2.578332 3.155986 14 H 3.114146 4.037678 2.962736 3.589615 3.322314 15 H 2.303657 2.593214 2.544615 3.476898 4.092485 16 H 2.286941 2.544888 3.120642 2.806211 3.541728 6 7 8 9 10 6 H 0.000000 7 H 1.814322 0.000000 8 H 3.045752 2.427949 0.000000 9 H 2.551416 2.745440 4.095884 0.000000 10 C 2.459607 2.647638 3.322459 1.073665 0.000000 11 C 2.706116 3.509745 3.589676 2.103843 1.329238 12 H 3.012225 2.551422 2.884107 1.814100 1.070874 13 C 3.337475 4.013003 3.114234 3.422106 2.438251 14 H 2.883952 4.095993 4.449040 2.427666 2.081335 15 H 4.110157 5.017057 4.037808 4.248370 3.351074 16 H 3.989255 4.217246 2.962901 3.769017 2.703516 11 12 13 14 15 11 C 0.000000 12 H 2.101537 0.000000 13 C 1.471872 2.707706 0.000000 14 H 1.075415 3.045911 2.183116 0.000000 15 H 2.152400 3.727788 1.081205 2.448405 0.000000 16 H 2.145026 2.553472 1.081298 3.056503 1.771249 16 16 H 0.000000 Interatomic angles: H2-C1-H3=109.9698 H2-C1-C4=114.074 H3-C1-C4=113.4236 C1-C4-C5=120.9324 C4-C5-H6=121.8549 C4-C5-H7=121.8561 H6-C5-H7=115.5492 C1-C4-H8=117.1223 C5-C4-H8=119.5212 C4-C5-H9=120.2043 H6-C5-H9= 73.1217 H7-C5-H9= 83.6849 C4-C5-C10= 96.4456 H6-C5-C10= 85.3819 H7-C5-C10= 96.4563 H9-C5-C10= 23.7632 C5-C10-C11= 96.441 C5-C10-H12= 85.3828 C11-C10-H12=121.8622 C10-C11-C13=120.9398 C10-C11-H14=119.5172 C13-C11-H14=117.1189 C11-C13-H15=114.0563 C11-C13-H16=113.427 H15-C13-H16=109.9843 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 -0.840185 1.225409 -0.235579 2 1 0 -1.283717 2.117496 0.184595 3 1 0 -0.839905 1.286428 -1.314999 4 6 0 -1.412139 -0.029223 0.279393 5 6 0 -1.115655 -1.196681 -0.282735 6 1 0 -0.770565 -1.265522 -1.293899 7 1 0 -1.359412 -2.130732 0.188140 8 1 0 -1.824769 -0.008751 1.272380 9 1 0 1.360117 -2.129971 -0.188166 10 6 0 1.116084 -1.196400 0.282630 11 6 0 1.412127 -0.028749 -0.279351 12 1 0 0.770959 -1.265654 1.293997 13 6 0 0.839767 1.225688 0.235625 14 1 0 1.824724 -0.008071 -1.272253 15 1 0 1.283040 2.117699 -0.184886 16 1 0 0.839527 1.286809 1.315194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5716469 3.9969754 2.4502702 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 231.5681837114 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) = -231.647108557 A.U. after 13 cycles Convg = 0.2714D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008619230 -0.026816710 -0.007313527 2 1 -0.000133625 -0.000779213 -0.000544097 3 1 -0.000393985 -0.000522264 -0.000076319 4 6 -0.002575364 0.000548264 -0.001825633 5 6 0.010849348 0.029038453 0.010833445 6 1 -0.000520233 -0.000171999 0.000159428 7 1 0.000952081 0.002630924 0.000816891 8 1 0.000198586 0.000552562 0.000415501 9 1 -0.001020437 -0.002465631 -0.001316921 10 6 -0.010870746 -0.029209727 -0.010163819 11 6 0.000574322 0.001822097 -0.002559467 12 1 0.000687521 0.000094000 -0.000181260 13 6 0.010359696 0.024613840 0.011520817 14 1 -0.000019475 -0.000726830 -0.000163156 15 1 0.000011719 0.000895123 0.000328281 16 1 0.000519822 0.000497112 0.000069836 ------------------------------------------------------------------- Cartesian Forces: Max 0.029209727 RMS 0.009000362 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000544( 1) 3 H 1 -0.000344( 2) 2 0.000273( 16) 4 C 1 0.011567( 3) 3 0.000313( 17) 2 0.001496( 30) 0 5 C 4 -0.003498( 4) 1 -0.026776( 18) 3 0.000186( 31) 0 6 H 5 -0.000463( 5) 4 0.000080( 19) 1 0.000570( 32) 0 7 H 5 0.000484( 6) 4 -0.001223( 20) 1 0.004845( 33) 0 8 H 4 0.000238( 7) 1 0.000005( 21) 5 0.001228( 34) 0 9 H 5 0.002873( 8) 4 -0.003877( 22) 1 -0.000043( 35) 0 10 C 5 0.001649( 9) 4 -0.121891( 23) 1 -0.071494( 36) 0 11 C 10 -0.003507( 10) 5 -0.122916( 24) 4 0.000987( 37) 0 12 H 10 -0.000634( 11) 5 -0.000677( 25) 4 -0.000029( 38) 0 13 C 11 0.011581( 12) 10 -0.026600( 26) 5 -0.064969( 39) 0 14 H 11 0.000306( 13) 10 0.000410( 27) 5 -0.001147( 40) 0 15 H 13 -0.000518( 14) 11 0.001147( 28) 10 0.001066( 41) 0 16 H 13 -0.000462( 15) 11 0.000580( 29) 10 -0.000897( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.122915711 RMS 0.031274023 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 140.77715 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 57 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04325 -0.00002 0.00000 -0.00003 -0.00003 2.04322 B2 2.04306 0.00004 0.00000 0.00004 0.00004 2.04311 B3 2.78145 -0.00010 0.00000 -0.00012 -0.00012 2.78133 B4 2.51188 0.00009 0.00000 0.00005 0.00005 2.51193 B5 2.02322 -0.00010 0.00000 -0.00013 -0.00013 2.02309 B6 2.02967 0.00016 0.00000 0.00021 0.00021 2.02988 B7 2.03241 0.00017 0.00000 0.00023 0.00023 2.03263 B8 5.00311 0.00049 0.00000 0.00088 0.00088 5.00398 B9 4.35060 0.00015 0.00000 0.00013 0.00013 4.35073 B10 2.51190 0.00001 0.00000 0.00004 0.00004 2.51193 B11 2.02366 -0.00034 0.00000 -0.00044 -0.00044 2.02322 B12 2.78144 -0.00012 0.00000 -0.00012 -0.00012 2.78131 B13 2.03224 0.00026 0.00000 0.00035 0.00035 2.03259 B14 2.04318 0.00002 0.00000 0.00002 0.00002 2.04320 B15 2.04336 -0.00012 0.00000 -0.00017 -0.00017 2.04319 A1 1.91934 0.00001 0.00000 0.00006 0.00006 1.91940 A2 1.97961 0.00000 0.00000 0.00005 0.00005 1.97966 A3 2.11067 0.00007 0.00000 0.00004 0.00004 2.11071 A4 2.12677 -0.00001 0.00000 -0.00002 -0.00002 2.12675 A5 2.12679 -0.00003 0.00000 -0.00003 -0.00003 2.12676 A6 2.04417 -0.00003 0.00000 -0.00002 -0.00002 2.04415 A7 2.09796 0.00034 0.00000 0.00003 0.00003 2.09799 A8 1.68329 -0.00010 0.00000 -0.00005 -0.00005 1.68325 A9 1.68321 0.00009 0.00000 -0.00004 -0.00004 1.68318 A10 1.49021 0.00011 0.00000 0.00012 0.00012 1.49033 A11 2.11080 0.00003 0.00000 0.00003 0.00003 2.11083 A12 2.08597 0.00004 0.00000 0.00002 0.00002 2.08599 A13 1.99066 0.00006 0.00000 0.00010 0.00010 1.99075 A14 1.97967 0.00003 0.00000 0.00007 0.00007 1.97974 D1 2.25288 0.00012 0.00000 0.00030 0.00030 2.25318 D2 0.74786 -0.00008 0.00000 -0.00022 -0.00022 0.74764 D3 -0.39612 -0.00008 0.00000 -0.00004 -0.00004 -0.39615 D4 2.92514 0.00023 0.00000 0.00033 0.00033 2.92547 D5 2.83171 0.00006 0.00000 0.00014 0.00014 2.83185 D6 1.14085 0.00002 0.00000 0.00006 0.00006 1.14091 D7 1.14948 0.00005 0.00000 0.00007 0.00007 1.14955 D8 -0.97310 -0.00004 0.00000 0.00000 0.00000 -0.97311 D9 1.14905 0.00007 0.00000 0.00007 0.00007 1.14913 D10 1.14941 0.00010 0.00000 0.00008 0.00008 1.14949 D11 -1.67497 -0.00002 0.00000 -0.00006 -0.00006 -1.67503 D12 -3.31924 0.00005 0.00000 0.00007 0.00007 -3.31917 D13 0.74800 -0.00011 0.00000 -0.00021 -0.00021 0.74779 Item Value Threshold Pt 18 Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.000877 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in energy=-2.147683D-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 H 1 1.081227( 1) 3 3 H 1 1.081165( 2) 2 109.973( 16) 4 4 C 1 1.471817( 3) 3 113.426( 17) 2 129.098( 30) 0 5 5 C 4 1.329256( 4) 1 120.935( 18) 3 42.836( 31) 0 6 6 H 5 1.070575( 5) 4 121.854( 19) 1 -22.698( 32) 0 7 7 H 5 1.074166( 6) 4 121.854( 20) 1 167.617( 33) 0 8 8 H 4 1.075624( 7) 1 117.121( 21) 5 162.253( 34) 0 9 9 H 5 2.647995( 8) 4 120.206( 22) 1 65.369( 35) 0 10 10 C 5 2.302305( 9) 4 96.443( 23) 1 65.864( 36) 0 11 11 C 10 1.329257( 10) 5 96.439( 24) 4 -55.755( 37) 0 12 12 H 10 1.070642( 11) 5 85.390( 25) 4 65.840( 38) 0 13 13 C 11 1.471807( 12) 10 120.942( 26) 5 65.861( 39) 0 14 14 H 11 1.075600( 13) 10 119.519( 27) 5 -95.972( 40) 0 15 15 H 13 1.081215( 14) 11 114.062( 28) 10 -190.174( 41) 0 16 16 H 13 1.081208( 15) 11 113.431( 29) 10 42.845( 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 1 0 0.000000 0.000000 1.081227 3 1 0 1.016134 0.000000 -0.369309 4 6 0 -0.840877 1.048083 -0.600578 5 6 0 -0.787357 1.303763 -1.903913 6 1 0 0.067926 1.048563 -2.495094 7 1 0 -1.520972 1.918387 -2.391642 8 1 0 -1.686858 1.385757 -0.028512 9 1 0 -1.578415 -0.520244 -3.652941 10 6 0 -1.639722 -0.718785 -2.599170 11 6 0 -0.745799 -1.479595 -1.975478 12 1 0 -2.544773 -0.403448 -2.121973 13 6 0 -0.683587 -1.523734 -0.505649 14 1 0 0.114987 -1.835205 -2.513536 15 1 0 -0.041015 -2.300471 -0.114744 16 1 0 -1.655811 -1.576958 -0.035586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081227 0.000000 3 H 1.081165 1.771040 0.000000 4 C 1.471817 2.152677 2.144867 0.000000 5 C 2.438158 3.351237 2.703219 1.329256 0.000000 6 H 2.707322 3.727488 2.552949 2.101218 1.070575 7 H 3.422502 4.249045 3.769211 2.104251 1.074166 8 H 2.183260 2.448945 3.056572 1.075624 2.081575 9 H 4.013232 5.017409 4.217177 3.510062 2.647995 10 C 3.156109 4.092757 3.541540 2.784662 2.302305 11 C 2.578358 3.476904 2.805956 2.878984 2.784589 12 H 3.337875 4.110855 3.989319 2.706445 2.459803 13 C 1.744918 2.303743 2.286790 2.578370 3.156050 14 H 3.114332 4.037762 2.962728 3.589768 3.322497 15 H 2.303696 2.593106 2.544511 3.476870 4.092513 16 H 2.286869 2.544755 3.120490 2.806095 3.541668 6 7 8 9 10 6 H 0.000000 7 H 1.814358 0.000000 8 H 3.045816 2.428085 0.000000 9 H 2.551903 2.746106 4.096473 0.000000 10 C 2.459758 2.647989 3.322590 1.074063 0.000000 11 C 2.706240 3.510039 3.589779 2.104159 1.329257 12 H 3.012267 2.551825 2.884415 1.814209 1.070642 13 C 3.337570 4.013276 3.114378 3.422449 2.438230 14 H 2.884211 4.096422 4.449336 2.427957 2.081521 15 H 4.110227 5.017301 4.037885 4.248723 3.351114 16 H 3.989212 4.217419 2.962886 3.769336 2.703458 11 12 13 14 15 11 C 0.000000 12 H 2.101396 0.000000 13 C 1.471807 2.707684 0.000000 14 H 1.075600 3.045911 2.183196 0.000000 15 H 2.152415 3.727797 1.081215 2.448472 0.000000 16 H 2.144943 2.553505 1.081208 3.056575 1.771243 16 16 H 0.000000 Interatomic angles: H2-C1-H3=109.9734 H2-C1-C4=114.0825 H3-C1-C4=113.4264 C1-C4-C5=120.9349 C4-C5-H6=121.8539 C4-C5-H7=121.8543 H6-C5-H7=115.549 C1-C4-H8=117.1213 C5-C4-H8=119.522 C4-C5-H9=120.2058 H6-C5-H9= 73.1255 H7-C5-H9= 83.6964 C4-C5-C10= 96.4428 H6-C5-C10= 85.3886 H7-C5-C10= 96.4707 H9-C5-C10= 23.7675 C5-C10-C11= 96.4389 C5-C10-H12= 85.3898 C11-C10-H12=121.866 C10-C11-C13=120.9415 C10-C11-H14=119.5185 C13-C11-H14=117.1181 C11-C13-H15=114.0618 C11-C13-H16=113.4308 H15-C13-H16=109.9898 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 -0.840364 1.225331 -0.235567 2 1 0 -1.283834 2.117440 0.184584 3 1 0 -0.839934 1.286326 -1.315010 4 6 0 -1.412130 -0.029318 0.279395 5 6 0 -1.115584 -1.196785 -0.282745 6 1 0 -0.770607 -1.265594 -1.293877 7 1 0 -1.359543 -2.130929 0.188096 8 1 0 -1.824861 -0.008853 1.272472 9 1 0 1.360655 -2.130157 -0.188229 10 6 0 1.116210 -1.196292 0.282679 11 6 0 1.412117 -0.028601 -0.279334 12 1 0 0.771270 -1.265634 1.293857 13 6 0 0.839729 1.225754 0.235625 14 1 0 1.824838 -0.007866 -1.272383 15 1 0 1.282808 2.117851 -0.184935 16 1 0 0.839339 1.286876 1.315104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5715740 3.9967726 2.4501770 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 231.5640628539 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) = -231.647109223 A.U. after 8 cycles Convg = 0.1626D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008583909 -0.026863452 -0.007339148 2 1 -0.000134651 -0.000767017 -0.000537306 3 1 -0.000407010 -0.000511395 -0.000063538 4 6 -0.002652807 0.000601416 -0.001794149 5 6 0.010750367 0.029100751 0.010848086 6 1 -0.000483730 -0.000192891 0.000126270 7 1 0.001000627 0.002568178 0.000851749 8 1 0.000265515 0.000525555 0.000363644 9 1 -0.001025762 -0.002509694 -0.001023349 10 6 -0.010694593 -0.029222985 -0.010519733 11 6 0.000673385 0.001771113 -0.002658165 12 1 0.000545176 0.000155898 -0.000098423 13 6 0.010415255 0.024643838 0.011528949 14 1 -0.000130675 -0.000676594 -0.000097739 15 1 0.000000000 0.000896272 0.000318774 16 1 0.000462814 0.000481007 0.000094079 ------------------------------------------------------------------- Cartesian Forces: Max 0.029222985 RMS 0.009013062 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000537( 1) 3 H 1 -0.000361( 2) 2 0.000275( 16) 4 C 1 0.011586( 3) 3 0.000313( 17) 2 0.001473( 30) 0 5 C 4 -0.003528( 4) 1 -0.026795( 18) 3 0.000198( 31) 0 6 H 5 -0.000410( 5) 4 0.000086( 19) 1 0.000588( 32) 0 7 H 5 0.000399( 6) 4 -0.001223( 20) 1 0.004815( 33) 0 8 H 4 0.000150( 7) 1 0.000014( 21) 5 0.001222( 34) 0 9 H 5 0.002711( 8) 4 -0.005122( 22) 1 -0.000046( 35) 0 10 C 5 0.001676( 9) 4 -0.120632( 23) 1 -0.071459( 36) 0 11 C 10 -0.003529( 10) 5 -0.122924( 24) 4 0.001020( 37) 0 12 H 10 -0.000459( 11) 5 -0.000702( 25) 4 -0.000032( 38) 0 13 C 11 0.011605( 12) 10 -0.026623( 26) 5 -0.064953( 39) 0 14 H 11 0.000168( 13) 10 0.000399( 27) 5 -0.001143( 40) 0 15 H 13 -0.000529( 14) 11 0.001134( 28) 10 0.001051( 41) 0 16 H 13 -0.000399( 15) 11 0.000574( 29) 10 -0.000872( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.122924167 RMS 0.031160700 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) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 141.78235 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 57 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 B2 2.04311 0.00000 0.00000 0.00001 0.00000 2.04311 B3 2.78133 0.00000 0.00000 0.00000 0.00000 2.78133 B4 2.51193 -0.00002 0.00000 -0.00001 -0.00001 2.51192 B5 2.02309 0.00000 0.00000 0.00000 0.00000 2.02310 B6 2.02988 0.00000 0.00000 0.00000 0.00000 2.02988 B7 2.03263 0.00000 0.00000 0.00000 0.00000 2.03263 B8 5.00398 0.00001 -0.00003 0.00003 0.00000 5.00399 B9 4.35073 -0.00001 -0.00001 0.00000 -0.00001 4.35071 B10 2.51193 -0.00001 0.00000 -0.00001 -0.00001 2.51192 B11 2.02322 0.00001 0.00001 0.00000 0.00001 2.02323 B12 2.78131 0.00000 0.00000 0.00000 0.00000 2.78131 B13 2.03259 0.00000 -0.00001 0.00000 -0.00001 2.03258 B14 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 B15 2.04319 0.00000 0.00000 0.00000 0.00001 2.04319 A1 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A2 1.97966 0.00000 0.00000 0.00000 0.00000 1.97966 A3 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A4 2.12675 0.00001 0.00000 0.00001 0.00001 2.12676 A5 2.12676 0.00001 0.00000 0.00001 0.00001 2.12676 A6 2.04415 0.00000 0.00000 0.00000 0.00000 2.04415 A7 2.09799 -0.00001 0.00000 0.00000 0.00000 2.09799 A8 1.68325 0.00001 0.00000 0.00000 0.00001 1.68325 A9 1.68318 0.00000 0.00000 0.00000 0.00000 1.68318 A10 1.49033 0.00000 0.00000 0.00000 0.00000 1.49033 A11 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A12 2.08599 0.00000 0.00000 0.00000 0.00000 2.08599 A13 1.99075 0.00000 0.00000 0.00000 0.00000 1.99076 A14 1.97974 0.00000 0.00000 0.00000 0.00000 1.97974 D1 2.25318 -0.00001 0.00000 -0.00002 -0.00002 2.25316 D2 0.74764 0.00001 0.00000 0.00001 0.00002 0.74765 D3 -0.39615 0.00000 0.00000 0.00000 -0.00001 -0.39616 D4 2.92547 0.00000 0.00000 0.00000 0.00000 2.92547 D5 2.83185 0.00000 0.00000 0.00000 0.00000 2.83185 D6 1.14091 0.00000 0.00000 0.00000 0.00000 1.14091 D7 1.14955 0.00000 0.00000 0.00000 0.00000 1.14955 D8 -0.97311 0.00000 0.00000 0.00000 0.00000 -0.97311 D9 1.14913 0.00000 0.00000 0.00001 0.00001 1.14913 D10 1.14949 0.00000 0.00000 0.00000 0.00000 1.14949 D11 -1.67503 0.00000 0.00000 0.00000 0.00000 -1.67503 D12 -3.31917 -0.00001 0.00000 -0.00001 -0.00001 -3.31917 D13 0.74779 0.00001 0.00000 0.00002 0.00002 0.74781 Item Value Threshold Pt 18 Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in energy=-2.666734D-10 Optimization completed. -- Optimized point # 18 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0812 -DE/DX = -0.0005 ! ! B2 1.0812 -DE/DX = -0.0004 ! ! B3 1.4718 -DE/DX = 0.0116 ! ! B4 1.3292 -DE/DX = -0.0035 ! ! B5 1.0706 -DE/DX = -0.0004 ! ! B6 1.0742 -DE/DX = 0.0004 ! ! B7 1.0756 -DE/DX = 0.0001 ! ! B8 2.648 -DE/DX = 0.0027 ! ! B9 2.3023 -DE/DX = 0.0017 ! ! B10 1.3293 -DE/DX = -0.0035 ! ! B11 1.0706 -DE/DX = -0.0005 ! ! B12 1.4718 -DE/DX = 0.0116 ! ! B13 1.0756 -DE/DX = 0.0002 ! ! B14 1.0812 -DE/DX = -0.0005 ! ! B15 1.0812 -DE/DX = -0.0004 ! ! A1 109.9734 -DE/DX = 0.0003 ! ! A2 113.4262 -DE/DX = 0.0003 ! ! A3 120.9348 -DE/DX = -0.0268 ! ! A4 121.8545 -DE/DX = 0.0001 ! ! A5 121.8546 -DE/DX = -0.0012 ! ! A6 117.1212 -DE/DX = 0.0 ! ! A7 120.2059 -DE/DX = -0.0051 ! ! A8 96.4431 -DE/DX = -0.1206 ! ! A9 96.4391 -DE/DX = -0.1229 ! ! A10 85.3897 -DE/DX = -0.0007 ! ! A11 120.9415 -DE/DX = -0.0266 ! ! A12 119.5186 -DE/DX = 0.0004 ! ! A13 114.0619 -DE/DX = 0.0011 ! ! A14 113.4308 -DE/DX = 0.0006 ! ! D1 129.0964 -DE/DX = 0.0015 ! ! D2 42.8372 -DE/DX = 0.0002 ! ! D3 -22.6983 -DE/DX = 0.0006 ! ! D4 167.6169 -DE/DX = 0.0048 ! ! D5 162.2528 -DE/DX = 0.0012 ! ! D6 65.3693 -DE/DX = 0.0 ! ! D7 65.8644 -DE/DX = -0.0715 ! ! D8 -55.7549 -DE/DX = 0.001 ! ! D9 65.8404 -DE/DX = 0.0 ! ! D10 65.8609 -DE/DX = -0.065 ! ! D11 -95.9721 -DE/DX = -0.0011 ! ! D12 -190.1747 -DE/DX = 0.0011 ! ! D13 42.8464 -DE/DX = -0.0009 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 3.28561 NET REACTION COORDINATE UP TO THIS POINT = 1.79693 # 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 H 1 1.081446( 1) 3 3 H 1 1.081471( 2) 2 109.791( 16) 4 4 C 1 1.475126( 3) 3 113.189( 17) 2 128.428( 30) 0 5 5 C 4 1.327727( 4) 1 120.987( 18) 3 42.952( 31) 0 6 6 H 5 1.070450( 5) 4 121.900( 19) 1 -22.005( 32) 0 7 7 H 5 1.074250( 6) 4 121.925( 20) 1 167.368( 33) 0 8 8 H 4 1.075729( 7) 1 117.099( 21) 5 162.513( 34) 0 9 9 H 5 2.662908( 8) 4 119.738( 22) 1 65.305( 35) 0 10 10 C 5 2.317893( 9) 4 96.111( 23) 1 65.783( 36) 0 11 11 C 10 1.327722( 10) 5 96.107( 24) 4 -55.776( 37) 0 12 12 H 10 1.070362( 11) 5 84.903( 25) 4 65.829( 38) 0 13 13 C 11 1.475112( 12) 10 120.994( 26) 5 65.780( 39) 0 14 14 H 11 1.075765( 13) 10 119.561( 27) 5 -96.308( 40) 0 15 15 H 13 1.081462( 14) 11 113.836( 28) 10 -190.735( 41) 0 16 16 H 13 1.081408( 15) 11 113.195( 29) 10 42.963( 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 1 0 0.000000 0.000000 1.081446 3 1 0 1.017590 0.000000 -0.366183 4 6 0 -0.831908 1.062238 -0.596302 5 6 0 -0.771608 1.329431 -1.895467 6 1 0 0.078900 1.063817 -2.488719 7 1 0 -1.500312 1.950929 -2.382029 8 1 0 -1.675204 1.404295 -0.022680 9 1 0 -1.577065 -0.496642 -3.658355 10 6 0 -1.640814 -0.698750 -2.605111 11 6 0 -0.749923 -1.460282 -1.981229 12 1 0 -2.540429 -0.372247 -2.125773 13 6 0 -0.687861 -1.505177 -0.508108 14 1 0 0.108873 -1.821525 -2.519042 15 1 0 -0.053327 -2.290792 -0.121153 16 1 0 -1.662281 -1.558655 -0.042179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081446 0.000000 3 H 1.081471 1.769497 0.000000 4 C 1.475126 2.152965 2.145214 0.000000 5 C 2.440402 3.350340 2.703206 1.327727 0.000000 6 H 2.707703 3.726126 2.553038 2.100195 1.070450 7 H 3.425073 4.248850 3.769561 2.103654 1.074250 8 H 2.186062 2.448969 3.056334 1.075729 2.080725 9 H 4.014642 5.019911 4.221052 3.515898 2.662908 10 C 3.157075 4.095268 3.545160 2.791187 2.317893 11 C 2.572952 3.474880 2.804443 2.878864 2.791115 12 H 3.333355 4.108358 3.986756 2.704825 2.465253 13 C 1.731151 2.294644 2.279092 2.572965 3.157020 14 H 3.110528 4.036499 2.962857 3.591392 3.330558 15 H 2.294614 2.587821 2.540597 3.474877 4.095135 16 H 2.279114 2.540692 3.117064 2.804577 3.545280 6 7 8 9 10 6 H 0.000000 7 H 1.814459 0.000000 8 H 3.045350 2.428153 0.000000 9 H 2.558378 2.761431 4.103818 0.000000 10 C 2.465279 2.662762 3.330604 1.074354 0.000000 11 C 2.704731 3.515692 3.591359 2.103691 1.327722 12 H 3.009134 2.558252 2.885778 1.814484 1.070362 13 C 3.333237 4.014514 3.110548 3.425184 2.440464 14 H 2.885657 4.103616 4.452041 2.428114 2.080730 15 H 4.108072 5.019714 4.036564 4.248830 3.350337 16 H 3.986806 4.221174 2.963042 3.769862 2.703426 11 12 13 14 15 11 C 0.000000 12 H 2.100149 0.000000 13 C 1.475112 2.707837 0.000000 14 H 1.075765 3.045303 2.186028 0.000000 15 H 2.152877 3.726258 1.081462 2.448753 0.000000 16 H 2.145225 2.553443 1.081408 3.056295 1.769462 16 16 H 0.000000 Interatomic angles: H2-C1-H3=109.7915 H2-C1-C4=113.8434 H3-C1-C4=113.1893 C1-C4-C5=120.987 C4-C5-H6=121.8999 C4-C5-H7=121.925 H6-C5-H7=115.5626 C1-C4-H8=117.0985 C5-C4-H8=119.5631 C4-C5-H9=119.7383 H6-C5-H9= 72.7389 H7-C5-H9= 83.7829 C4-C5-C10= 96.111 H6-C5-C10= 84.9027 H7-C5-C10= 96.499 H9-C5-C10= 23.6316 C5-C10-C11= 96.1074 C5-C10-H12= 84.903 C11-C10-H12=121.9031 C10-C11-C13=120.9935 C10-C11-H14=119.561 C13-C11-H14=117.0941 C11-C13-H15=113.8359 C11-C13-H16=113.1953 H15-C13-H16=109.7918 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 0.833596 1.225903 0.234276 2 1 0 1.281256 2.116901 -0.184351 3 1 0 0.838388 1.286361 1.314045 4 6 0 1.412003 -0.029972 -0.279749 5 6 0 1.123221 -1.196736 0.284276 6 1 0 0.770024 -1.265670 1.292424 7 1 0 1.367464 -2.131074 -0.186225 8 1 0 1.826769 -0.008360 -1.272067 9 1 0 -1.368713 -2.130419 0.186388 10 6 0 -1.123862 -1.196201 -0.284273 11 6 0 -1.411984 -0.029242 0.279676 12 1 0 -0.770734 -1.265454 -1.292330 13 6 0 -0.832936 1.226345 -0.234289 14 1 0 -1.826760 -0.007372 1.272024 15 1 0 -1.280134 2.117487 0.184565 16 1 0 -0.837787 1.287017 -1.313983 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5706171 3.9916754 2.4478438 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 231.5435006798 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) = -231.648938326 A.U. after 13 cycles Convg = 0.2600D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008462231 -0.025276208 -0.007258601 2 1 -0.000144442 -0.000817852 -0.000522342 3 1 -0.000465192 -0.000585019 -0.000108947 4 6 -0.002534552 0.000358186 -0.001215050 5 6 0.010645556 0.028644332 0.010471027 6 1 -0.000398234 -0.000082486 0.000124375 7 1 0.001135660 0.002688406 0.000985970 8 1 0.000356552 0.000496454 0.000364465 9 1 -0.001120493 -0.002726445 -0.000858530 10 6 -0.010736676 -0.028467113 -0.010917190 11 6 0.001092828 0.001445585 -0.002204410 12 1 0.000341699 0.000107013 -0.000098099 13 6 0.010045209 0.023368789 0.010793425 14 1 -0.000229782 -0.000671086 -0.000010469 15 1 0.000048136 0.000930478 0.000326236 16 1 0.000425961 0.000586965 0.000128142 ------------------------------------------------------------------- Cartesian Forces: Max 0.028644332 RMS 0.008725513 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000522( 1) 3 H 1 -0.000401( 2) 2 0.000295( 16) 4 C 1 0.010906( 3) 3 0.000346( 17) 2 0.001573( 30) 0 5 C 4 -0.002845( 4) 1 -0.025699( 18) 3 0.000089( 31) 0 6 H 5 -0.000365( 5) 4 0.000087( 19) 1 0.000368( 32) 0 7 H 5 0.000338( 6) 4 -0.001318( 20) 1 0.005155( 33) 0 8 H 4 0.000073( 7) 1 -0.000055( 21) 5 0.001280( 34) 0 9 H 5 0.002777( 8) 4 -0.006589( 22) 1 -0.000067( 35) 0 10 C 5 0.002599( 9) 4 -0.114451( 23) 1 -0.069224( 36) 0 11 C 10 -0.002836( 10) 5 -0.117842( 24) 4 0.001026( 37) 0 12 H 10 -0.000298( 11) 5 -0.000443( 25) 4 0.000054( 38) 0 13 C 11 0.010918( 12) 10 -0.025470( 26) 5 -0.062587( 39) 0 14 H 11 0.000047( 13) 10 0.000473( 27) 5 -0.001182( 40) 0 15 H 13 -0.000531( 14) 11 0.001149( 28) 10 0.001147( 41) 0 16 H 13 -0.000358( 15) 11 0.000598( 29) 10 -0.001077( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.117841683 RMS 0.029823779 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 141.60671 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 56 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04364 0.00001 0.00000 0.00001 0.00001 2.04365 B2 2.04368 -0.00004 0.00000 -0.00006 -0.00006 2.04362 B3 2.78758 -0.00013 0.00000 -0.00018 -0.00018 2.78740 B4 2.50904 0.00021 0.00000 0.00021 0.00021 2.50925 B5 2.02286 0.00006 0.00000 0.00007 0.00007 2.02292 B6 2.03004 -0.00007 0.00000 -0.00009 -0.00009 2.02995 B7 2.03283 -0.00008 0.00000 -0.00010 -0.00010 2.03273 B8 5.03217 0.00016 0.00000 0.00056 0.00056 5.03272 B9 4.38018 0.00018 0.00000 0.00016 0.00016 4.38035 B10 2.50903 0.00023 0.00000 0.00022 0.00022 2.50925 B11 2.02269 0.00018 0.00000 0.00023 0.00023 2.02292 B12 2.78756 -0.00013 0.00000 -0.00018 -0.00018 2.78738 B13 2.03290 -0.00013 0.00000 -0.00017 -0.00017 2.03274 B14 2.04367 -0.00001 0.00000 -0.00002 -0.00002 2.04365 B15 2.04357 0.00004 0.00000 0.00004 0.00004 2.04360 A1 1.91622 0.00001 0.00000 0.00007 0.00007 1.91630 A2 1.97553 0.00004 0.00000 0.00012 0.00012 1.97565 A3 2.11162 0.00003 0.00000 0.00004 0.00004 2.11166 A4 2.12755 -0.00007 0.00000 -0.00012 -0.00012 2.12743 A5 2.12799 -0.00008 0.00000 -0.00009 -0.00009 2.12790 A6 2.04375 0.00000 0.00000 0.00004 0.00004 2.04380 A7 2.08983 -0.00030 0.00000 -0.00018 -0.00018 2.08965 A8 1.67745 0.00013 0.00000 -0.00005 -0.00005 1.67741 A9 1.67739 0.00003 0.00000 -0.00005 -0.00005 1.67734 A10 1.48184 0.00010 0.00000 0.00012 0.00012 1.48196 A11 2.11174 0.00007 0.00000 0.00004 0.00004 2.11178 A12 2.08673 -0.00001 0.00000 -0.00005 -0.00005 2.08668 A13 1.98681 0.00003 0.00000 0.00007 0.00007 1.98688 A14 1.97563 0.00005 0.00000 0.00011 0.00011 1.97574 D1 2.24149 0.00018 0.00000 0.00042 0.00042 2.24191 D2 0.74965 -0.00012 0.00000 -0.00031 -0.00031 0.74934 D3 -0.38405 -0.00007 0.00000 -0.00002 -0.00002 -0.38407 D4 2.92112 0.00026 0.00000 0.00042 0.00042 2.92154 D5 2.83638 0.00005 0.00000 0.00016 0.00016 2.83654 D6 1.13979 0.00000 0.00000 0.00006 0.00006 1.13985 D7 1.14812 0.00001 0.00000 0.00008 0.00008 1.14821 D8 -0.97348 0.00002 0.00000 0.00004 0.00004 -0.97343 D9 1.14894 0.00003 0.00000 0.00003 0.00003 1.14897 D10 1.14807 0.00004 0.00000 0.00008 0.00008 1.14815 D11 -1.68090 -0.00005 0.00000 -0.00010 -0.00010 -1.68100 D12 -3.32896 0.00010 0.00000 0.00014 0.00014 -3.32882 D13 0.74984 -0.00019 0.00000 -0.00033 -0.00033 0.74951 Item Value Threshold Pt 19 Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.000556 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in energy=-6.941133D-08 Optimization completed. -- Optimized point # 19 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0815 -DE/DX = -0.0005 ! ! B2 1.0814 -DE/DX = -0.0004 ! ! B3 1.475 -DE/DX = 0.0109 ! ! B4 1.3278 -DE/DX = -0.0028 ! ! B5 1.0705 -DE/DX = -0.0004 ! ! B6 1.0742 -DE/DX = 0.0003 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.6632 -DE/DX = 0.0028 ! ! B9 2.318 -DE/DX = 0.0026 ! ! B10 1.3278 -DE/DX = -0.0028 ! ! B11 1.0705 -DE/DX = -0.0003 ! ! B12 1.475 -DE/DX = 0.0109 ! ! B13 1.0757 -DE/DX = 0.0 ! ! B14 1.0815 -DE/DX = -0.0005 ! ! B15 1.0814 -DE/DX = -0.0004 ! ! A1 109.7957 -DE/DX = 0.0003 ! ! A2 113.1963 -DE/DX = 0.0003 ! ! A3 120.989 -DE/DX = -0.0257 ! ! A4 121.8929 -DE/DX = 0.0001 ! ! A5 121.9198 -DE/DX = -0.0013 ! ! A6 117.1009 -DE/DX = -0.0001 ! ! A7 119.728 -DE/DX = -0.0066 ! ! A8 96.1083 -DE/DX = -0.1145 ! ! A9 96.1044 -DE/DX = -0.1178 ! ! A10 84.91 -DE/DX = -0.0004 ! ! A11 120.9959 -DE/DX = -0.0255 ! ! A12 119.5582 -DE/DX = 0.0005 ! ! A13 113.8399 -DE/DX = 0.0011 ! ! A14 113.2015 -DE/DX = 0.0006 ! ! D1 128.4518 -DE/DX = 0.0016 ! ! D2 42.9338 -DE/DX = 0.0001 ! ! D3 -22.0055 -DE/DX = 0.0004 ! ! D4 167.3917 -DE/DX = 0.0052 ! ! D5 162.5219 -DE/DX = 0.0013 ! ! D6 65.3085 -DE/DX = -0.0001 ! ! D7 65.7875 -DE/DX = -0.0692 ! ! D8 -55.7736 -DE/DX = 0.001 ! ! D9 65.8309 -DE/DX = 0.0001 ! ! D10 65.7841 -DE/DX = -0.0626 ! ! D11 -96.3143 -DE/DX = -0.0012 ! ! D12 -190.7275 -DE/DX = 0.0011 ! ! D13 42.9436 -DE/DX = -0.0011 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.77668 NET REACTION COORDINATE UP TO THIS POINT = 1.89692 # 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 H 1 1.081711( 1) 3 3 H 1 1.081583( 2) 2 109.627( 16) 4 4 C 1 1.478028( 3) 3 112.983( 17) 2 127.858( 30) 0 5 5 C 4 1.326693( 4) 1 121.047( 18) 3 42.992( 31) 0 6 6 H 5 1.070546( 5) 4 121.914( 19) 1 -21.314( 32) 0 7 7 H 5 1.074012( 6) 4 121.973( 20) 1 167.217( 33) 0 8 8 H 4 1.075475( 7) 1 117.087( 21) 5 162.810( 34) 0 9 9 H 5 2.678856( 8) 4 119.224( 22) 1 65.255( 35) 0 10 10 C 5 2.333834( 9) 4 95.768( 23) 1 65.720( 36) 0 11 11 C 10 1.326702( 10) 5 95.763( 24) 4 -55.786( 37) 0 12 12 H 10 1.070844( 11) 5 84.444( 25) 4 65.824( 38) 0 13 13 C 11 1.478023( 12) 10 121.055( 26) 5 65.716( 39) 0 14 14 H 11 1.075364( 13) 10 119.590( 27) 5 -96.670( 40) 0 15 15 H 13 1.081665( 14) 11 113.625( 28) 10 -191.263( 41) 0 16 16 H 13 1.081766( 15) 11 112.986( 29) 10 43.000( 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 1 0 0.000000 0.000000 1.081711 3 1 0 1.018740 0.000000 -0.363304 4 6 0 -0.824073 1.074322 -0.592708 5 6 0 -0.757111 1.352296 -1.888223 6 1 0 0.089356 1.077133 -2.483074 7 1 0 -1.480854 1.980329 -2.373272 8 1 0 -1.664706 1.420301 -0.018006 9 1 0 -1.575308 -0.479925 -3.662988 10 6 0 -1.640872 -0.683270 -2.610872 11 6 0 -0.751774 -1.443998 -1.985623 12 1 0 -2.536211 -0.346579 -2.129505 13 6 0 -0.690173 -1.488530 -0.509556 14 1 0 0.104857 -1.810285 -2.522674 15 1 0 -0.062361 -2.281277 -0.125624 16 1 0 -1.666792 -1.542010 -0.047418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081711 0.000000 3 H 1.081583 1.768022 0.000000 4 C 1.478028 2.153356 2.145403 0.000000 5 C 2.442807 3.349989 2.703281 1.326693 0.000000 6 H 2.708109 3.725035 2.552919 2.099487 1.070546 7 H 3.427397 4.248710 3.769568 2.103002 1.074012 8 H 2.188338 2.449056 3.055710 1.075475 2.079919 9 H 4.016143 5.022359 4.224610 3.522309 2.678856 10 C 3.158476 4.098108 3.548514 2.798085 2.333834 11 C 2.567682 3.472583 2.802101 2.878780 2.797994 12 H 3.329756 4.106628 3.984628 2.704094 2.471759 13 C 1.718053 2.285649 2.271012 2.567694 3.158400 14 H 3.106768 4.034813 2.962295 3.592859 3.338778 15 H 2.285584 2.581815 2.535645 3.472523 4.097838 16 H 2.271175 2.535926 3.112822 2.802268 3.548674 6 7 8 9 10 6 H 0.000000 7 H 1.814767 0.000000 8 H 3.044841 2.427902 0.000000 9 H 2.566658 2.779413 4.111538 0.000000 10 C 2.471647 2.678958 3.338942 1.073590 0.000000 11 C 2.703897 3.522477 3.592933 2.102665 1.326702 12 H 3.007585 2.566652 2.887874 1.814576 1.070844 13 C 3.329424 4.016415 3.106869 3.427081 2.442908 14 H 2.887731 4.111637 4.454369 2.427577 2.079787 15 H 4.106032 5.022482 4.034943 4.248155 3.349892 16 H 3.984518 4.225049 2.962458 3.769449 2.703591 11 12 13 14 15 11 C 0.000000 12 H 2.099820 0.000000 13 C 1.478023 2.708532 0.000000 14 H 1.075364 3.045039 2.188205 0.000000 15 H 2.153119 3.725389 1.081665 2.448600 0.000000 16 H 2.145578 2.553435 1.081766 3.055749 1.768284 16 16 H 0.000000 Interatomic angles: H2-C1-H3=109.6273 H2-C1-C4=113.6415 H3-C1-C4=112.9827 C1-C4-C5=121.0471 C4-C5-H6=121.9142 C4-C5-H7=121.9729 H6-C5-H7=115.6056 C1-C4-H8=117.087 C5-C4-H8=119.5946 C4-C5-H9=119.2236 H6-C5-H9= 72.3967 H7-C5-H9= 83.9685 C4-C5-C10= 95.7682 H6-C5-C10= 84.4438 H7-C5-C10= 96.6039 H9-C5-C10= 23.4595 C5-C10-C11= 95.7633 C5-C10-H12= 84.4444 C11-C10-H12=121.9215 C10-C11-C13=121.0552 C10-C11-H14=119.59 C13-C11-H14=117.0835 C11-C13-H15=113.6249 C11-C13-H16=112.9859 H15-C13-H16=109.6412 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 -0.827080 1.226437 -0.232874 2 1 0 -1.278041 2.116789 0.184265 3 1 0 -0.836153 1.286390 -1.312756 4 6 0 -1.411847 -0.030260 0.280281 5 6 0 -1.131143 -1.196793 -0.285862 6 1 0 -0.770215 -1.265588 -1.291380 7 1 0 -1.377089 -2.130766 0.183933 8 1 0 -1.828688 -0.007532 1.271428 9 1 0 1.377868 -2.129933 -0.183961 10 6 0 1.131609 -1.196483 0.285746 11 6 0 1.411837 -0.029748 -0.280239 12 1 0 0.770615 -1.265720 1.291528 13 6 0 0.826628 1.226737 0.232914 14 1 0 1.828640 -0.006803 -1.271277 15 1 0 1.277297 2.117031 -0.184545 16 1 0 0.835735 1.286795 1.312973 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5694591 3.9854444 2.4450804 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 231.5120218304 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) = -231.650718539 A.U. after 13 cycles Convg = 0.2489D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008253714 -0.023703318 -0.007056636 2 1 -0.000156500 -0.000811458 -0.000551759 3 1 -0.000394239 -0.000582363 -0.000170182 4 6 -0.002209418 0.000227497 -0.001175900 5 6 0.010750284 0.027821715 0.010541603 6 1 -0.000463961 0.000079688 0.000169891 7 1 0.001104730 0.002884943 0.000965097 8 1 0.000237228 0.000542383 0.000503893 9 1 -0.001149696 -0.002735698 -0.001441176 10 6 -0.010900192 -0.027879061 -0.010017678 11 6 0.000817460 0.001466850 -0.001831798 12 1 0.000617440 -0.000109222 -0.000345107 13 6 0.009434785 0.022086855 0.010094923 14 1 0.000011330 -0.000801223 -0.000123296 15 1 0.000047265 0.000916999 0.000352195 16 1 0.000507197 0.000595413 0.000085931 ------------------------------------------------------------------- Cartesian Forces: Max 0.027879061 RMS 0.008409619 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000552( 1) 3 H 1 -0.000314( 2) 2 0.000320( 16) 4 C 1 0.010214( 3) 3 0.000329( 17) 2 0.001562( 30) 0 5 C 4 -0.002611( 4) 1 -0.024572( 18) 3 0.000050( 31) 0 6 H 5 -0.000482( 5) 4 0.000196( 19) 1 0.000164( 32) 0 7 H 5 0.000507( 6) 4 -0.001317( 20) 1 0.005389( 33) 0 8 H 4 0.000258( 7) 1 -0.000132( 21) 5 0.001322( 34) 0 9 H 5 0.003177( 8) 4 -0.004495( 22) 1 -0.000114( 35) 0 10 C 5 0.003597( 9) 4 -0.110727( 23) 1 -0.066164( 36) 0 11 C 10 -0.002621( 10) 5 -0.111749( 24) 4 0.001366( 37) 0 12 H 10 -0.000706( 11) 5 -0.000203( 25) 4 0.000129( 38) 0 13 C 11 0.010224( 12) 10 -0.024262( 26) 5 -0.059518( 39) 0 14 H 11 0.000344( 13) 10 0.000559( 27) 5 -0.001203( 40) 0 15 H 13 -0.000520( 14) 11 0.001192( 28) 10 0.001119( 41) 0 16 H 13 -0.000451( 15) 11 0.000588( 29) 10 -0.001086( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.111749460 RMS 0.028523962 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 140.58938 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 56 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04414 -0.00004 0.00000 -0.00006 -0.00006 2.04408 B2 2.04390 0.00008 0.00000 0.00009 0.00009 2.04399 B3 2.79307 -0.00011 0.00000 -0.00013 -0.00013 2.79294 B4 2.50709 0.00006 0.00000 0.00003 0.00003 2.50711 B5 2.02304 -0.00011 0.00000 -0.00014 -0.00014 2.02290 B6 2.02959 0.00018 0.00000 0.00025 0.00025 2.02984 B7 2.03235 0.00020 0.00000 0.00027 0.00027 2.03262 B8 5.06230 0.00051 0.00000 0.00095 0.00095 5.06325 B9 4.41031 0.00018 0.00000 0.00016 0.00016 4.41047 B10 2.50710 -0.00003 0.00000 0.00001 0.00001 2.50711 B11 2.02360 -0.00042 0.00000 -0.00055 -0.00055 2.02305 B12 2.79306 -0.00013 0.00000 -0.00013 -0.00013 2.79293 B13 2.03214 0.00031 0.00000 0.00043 0.00043 2.03257 B14 2.04405 0.00001 0.00000 0.00001 0.00001 2.04406 B15 2.04424 -0.00011 0.00000 -0.00016 -0.00016 2.04408 A1 1.91336 0.00001 0.00000 0.00007 0.00007 1.91342 A2 1.97192 0.00001 0.00000 0.00005 0.00005 1.97197 A3 2.11267 0.00007 0.00000 0.00005 0.00005 2.11272 A4 2.12780 0.00000 0.00000 0.00000 0.00000 2.12780 A5 2.12883 -0.00002 0.00000 -0.00003 -0.00003 2.12880 A6 2.04355 -0.00003 0.00000 -0.00003 -0.00003 2.04353 A7 2.08084 0.00039 0.00000 0.00004 0.00004 2.08088 A8 1.67147 -0.00007 0.00000 -0.00005 -0.00005 1.67142 A9 1.67138 0.00014 0.00000 -0.00004 -0.00004 1.67135 A10 1.47383 0.00011 0.00000 0.00012 0.00012 1.47395 A11 2.11281 0.00003 0.00000 0.00003 0.00003 2.11284 A12 2.08724 0.00004 0.00000 0.00003 0.00003 2.08727 A13 1.98313 0.00006 0.00000 0.00010 0.00010 1.98323 A14 1.97198 0.00003 0.00000 0.00007 0.00007 1.97204 D1 2.23155 0.00011 0.00000 0.00029 0.00029 2.23183 D2 0.75035 -0.00008 0.00000 -0.00022 -0.00022 0.75013 D3 -0.37201 -0.00007 0.00000 -0.00002 -0.00002 -0.37203 D4 2.91849 0.00023 0.00000 0.00035 0.00035 2.91884 D5 2.84157 0.00006 0.00000 0.00015 0.00015 2.84172 D6 1.13892 0.00002 0.00000 0.00007 0.00007 1.13898 D7 1.14703 0.00009 0.00000 0.00008 0.00008 1.14712 D8 -0.97365 -0.00004 0.00000 -0.00001 -0.00001 -0.97365 D9 1.14885 0.00008 0.00000 0.00009 0.00009 1.14893 D10 1.14696 0.00014 0.00000 0.00009 0.00009 1.14705 D11 -1.68721 -0.00002 0.00000 -0.00006 -0.00006 -1.68726 D12 -3.33817 0.00004 0.00000 0.00005 0.00005 -3.33812 D13 0.75049 -0.00009 0.00000 -0.00021 -0.00021 0.75028 Item Value Threshold Pt 20 Converged? Maximum Force 0.000509 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.000945 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in energy=-2.878955D-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 H 1 1.081681( 1) 3 3 H 1 1.081633( 2) 2 109.631( 16) 4 4 C 1 1.477961( 3) 3 112.986( 17) 2 127.875( 30) 0 5 5 C 4 1.326706( 4) 1 121.050( 18) 3 42.979( 31) 0 6 6 H 5 1.070471( 5) 4 121.914( 19) 1 -21.316( 32) 0 7 7 H 5 1.074146( 6) 4 121.971( 20) 1 167.237( 33) 0 8 8 H 4 1.075619( 7) 1 117.085( 21) 5 162.819( 34) 0 9 9 H 5 2.679356( 8) 4 119.226( 22) 1 65.259( 35) 0 10 10 C 5 2.333919( 9) 4 95.765( 23) 1 65.725( 36) 0 11 11 C 10 1.326708( 10) 5 95.761( 24) 4 -55.786( 37) 0 12 12 H 10 1.070553( 11) 5 84.451( 25) 4 65.829( 38) 0 13 13 C 11 1.477952( 12) 10 121.057( 26) 5 65.721( 39) 0 14 14 H 11 1.075590( 13) 10 119.592( 27) 5 -96.673( 40) 0 15 15 H 13 1.081667( 14) 11 113.631( 28) 10 -191.260( 41) 0 16 16 H 13 1.081683( 15) 11 112.990( 29) 10 42.988( 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 1 0 0.000000 0.000000 1.081681 3 1 0 1.018763 0.000000 -0.363389 4 6 0 -0.824238 1.074010 -0.592876 5 6 0 -0.757299 1.351875 -1.888429 6 1 0 0.089201 1.076888 -2.483180 7 1 0 -1.481099 1.980028 -2.373533 8 1 0 -1.665008 1.420002 -0.018113 9 1 0 -1.575287 -0.480924 -3.663448 10 6 0 -1.640781 -0.684002 -2.610816 11 6 0 -0.751534 -1.444469 -1.985451 12 1 0 -2.536014 -0.347544 -2.129736 13 6 0 -0.689956 -1.488875 -0.509450 14 1 0 0.105324 -1.810819 -2.522551 15 1 0 -0.061949 -2.281386 -0.125341 16 1 0 -1.666474 -1.542334 -0.047291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081681 0.000000 3 H 1.081633 1.768080 0.000000 4 C 1.477961 2.153371 2.145417 0.000000 5 C 2.442792 3.350018 2.703277 1.326706 0.000000 6 H 2.708104 3.725034 2.552898 2.099436 1.070471 7 H 3.427510 4.248844 3.769682 2.103111 1.074146 8 H 2.188375 2.449123 3.055854 1.075619 2.080062 9 H 4.016674 5.022854 4.225017 3.522827 2.679356 10 C 3.158541 4.098116 3.548515 2.798112 2.333919 11 C 2.567745 3.472549 2.802058 2.878766 2.798033 12 H 3.329854 4.106744 3.984621 2.704243 2.471858 13 C 1.718234 2.285714 2.271079 2.567756 3.158478 14 H 3.106996 4.034928 2.962333 3.593045 3.338991 15 H 2.285666 2.581756 2.535612 3.472514 4.097875 16 H 2.271159 2.535844 3.112749 2.802191 3.548638 6 7 8 9 10 6 H 0.000000 7 H 1.814807 0.000000 8 H 3.044918 2.428056 0.000000 9 H 2.567164 2.780114 4.112181 0.000000 10 C 2.471814 2.679339 3.339090 1.074041 0.000000 11 C 2.704036 3.522791 3.593056 2.103013 1.326708 12 H 3.007604 2.567074 2.888220 1.814679 1.070553 13 C 3.329540 4.016716 3.107041 3.427460 2.442873 14 H 2.888020 4.112112 4.454715 2.427904 2.079998 15 H 4.106124 5.022749 4.035042 4.248535 3.349915 16 H 3.984504 4.225257 2.962479 3.769814 2.703526 11 12 13 14 15 11 C 0.000000 12 H 2.099627 0.000000 13 C 1.477952 2.708486 0.000000 14 H 1.075590 3.045019 2.188308 0.000000 15 H 2.153129 3.725364 1.081667 2.448679 0.000000 16 H 2.145497 2.553468 1.081683 3.055858 1.768273 16 16 H 0.000000 Interatomic angles: H2-C1-H3=109.6311 H2-C1-C4=113.6497 H3-C1-C4=112.9857 C1-C4-C5=121.0498 C4-C5-H6=121.9142 C4-C5-H7=121.9713 H6-C5-H7=115.6047 C1-C4-H8=117.0855 C5-C4-H8=119.5957 C4-C5-H9=119.2259 H6-C5-H9= 72.3997 H7-C5-H9= 83.9797 C4-C5-C10= 95.7654 H6-C5-C10= 84.4504 H7-C5-C10= 96.6184 H9-C5-C10= 23.4646 C5-C10-C11= 95.7612 C5-C10-H12= 84.4513 C11-C10-H12=121.9262 C10-C11-C13=121.0571 C10-C11-H14=119.5917 C13-C11-H14=117.0823 C11-C13-H15=113.6309 C11-C13-H16=112.9897 H15-C13-H16=109.6462 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 -0.827285 1.226358 -0.232866 2 1 0 -1.278186 2.116714 0.184252 3 1 0 -0.836224 1.286287 -1.312800 4 6 0 -1.411842 -0.030358 0.280287 5 6 0 -1.131081 -1.196890 -0.285863 6 1 0 -0.770275 -1.265669 -1.291346 7 1 0 -1.377233 -2.130975 0.183907 8 1 0 -1.828784 -0.007630 1.271547 9 1 0 1.378423 -2.130149 -0.184051 10 6 0 1.131745 -1.196363 0.285797 11 6 0 1.411830 -0.029603 -0.280222 12 1 0 0.770965 -1.265695 1.291338 13 6 0 0.826612 1.226802 0.232917 14 1 0 1.828764 -0.006596 -1.271449 15 1 0 1.277087 2.117177 -0.184587 16 1 0 0.835585 1.286864 1.312893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5694017 3.9851678 2.4449676 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 231.5070906386 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) = -231.650719369 A.U. after 8 cycles Convg = 0.1566D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008208121 -0.023761739 -0.007100238 2 1 -0.000156991 -0.000800980 -0.000535426 3 1 -0.000426620 -0.000573631 -0.000151436 4 6 -0.002299978 0.000283856 -0.001123121 5 6 0.010639167 0.027900705 0.010537678 6 1 -0.000424057 0.000055822 0.000134825 7 1 0.001161933 0.002812119 0.001006871 8 1 0.000316629 0.000509922 0.000442381 9 1 -0.001157969 -0.002788770 -0.001109504 10 6 -0.010695738 -0.027893563 -0.010440133 11 6 0.000949043 0.001397315 -0.001940034 12 1 0.000440094 -0.000029281 -0.000241098 13 6 0.009490901 0.022129405 0.010110556 14 1 -0.000123094 -0.000739162 -0.000043645 15 1 0.000039936 0.000915722 0.000344344 16 1 0.000454863 0.000582259 0.000107981 ------------------------------------------------------------------- Cartesian Forces: Max 0.027900705 RMS 0.008424906 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000535( 1) 3 H 1 -0.000351( 2) 2 0.000321( 16) 4 C 1 0.010239( 3) 3 0.000329( 17) 2 0.001542( 30) 0 5 C 4 -0.002627( 4) 1 -0.024597( 18) 3 0.000059( 31) 0 6 H 5 -0.000425( 5) 4 0.000198( 19) 1 0.000182( 32) 0 7 H 5 0.000407( 6) 4 -0.001319( 20) 1 0.005359( 33) 0 8 H 4 0.000153( 7) 1 -0.000121( 21) 5 0.001316( 34) 0 9 H 5 0.002996( 8) 4 -0.005929( 22) 1 -0.000117( 35) 0 10 C 5 0.003613( 9) 4 -0.109347( 23) 1 -0.066172( 36) 0 11 C 10 -0.002630( 10) 5 -0.111826( 24) 4 0.001386( 37) 0 12 H 10 -0.000486( 11) 5 -0.000230( 25) 4 0.000126( 38) 0 13 C 11 0.010255( 12) 10 -0.024293( 26) 5 -0.059544( 39) 0 14 H 11 0.000175( 13) 10 0.000547( 27) 5 -0.001199( 40) 0 15 H 13 -0.000525( 14) 11 0.001180( 28) 10 0.001107( 41) 0 16 H 13 -0.000393( 15) 11 0.000584( 29) 10 -0.001067( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.111825662 RMS 0.028412931 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) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 142.02378 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 56 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04408 0.00000 0.00000 -0.00001 0.00000 2.04408 B2 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 B3 2.79294 0.00000 0.00000 0.00000 0.00000 2.79294 B4 2.50711 -0.00002 0.00000 -0.00001 -0.00001 2.50710 B5 2.02290 0.00000 0.00000 0.00000 0.00000 2.02290 B6 2.02984 0.00000 0.00000 0.00000 0.00000 2.02984 B7 2.03262 0.00000 0.00000 0.00000 0.00000 2.03262 B8 5.06325 0.00000 -0.00003 0.00003 0.00001 5.06326 B9 4.41047 -0.00001 -0.00001 0.00000 -0.00002 4.41045 B10 2.50711 -0.00001 0.00000 -0.00001 -0.00001 2.50710 B11 2.02305 0.00001 0.00001 0.00000 0.00001 2.02306 B12 2.79293 0.00000 0.00000 0.00000 0.00000 2.79293 B13 2.03257 0.00000 -0.00001 0.00000 -0.00001 2.03256 B14 2.04406 0.00000 0.00000 0.00000 0.00000 2.04405 B15 2.04408 0.00000 0.00000 0.00000 0.00001 2.04409 A1 1.91342 0.00000 0.00000 0.00000 0.00000 1.91342 A2 1.97197 0.00000 0.00000 0.00000 0.00000 1.97197 A3 2.11272 0.00000 0.00000 0.00000 0.00000 2.11272 A4 2.12780 0.00001 0.00000 0.00001 0.00001 2.12782 A5 2.12880 0.00001 0.00000 0.00001 0.00001 2.12881 A6 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 A7 2.08088 -0.00002 0.00000 0.00000 0.00000 2.08088 A8 1.67142 0.00001 0.00000 0.00000 0.00001 1.67143 A9 1.67135 0.00000 0.00000 0.00000 0.00000 1.67135 A10 1.47395 0.00000 0.00000 0.00000 0.00000 1.47395 A11 2.11284 0.00000 0.00000 0.00000 0.00000 2.11284 A12 2.08727 0.00000 0.00000 0.00000 0.00000 2.08727 A13 1.98323 0.00000 0.00000 0.00000 0.00000 1.98323 A14 1.97204 0.00000 0.00000 0.00000 0.00000 1.97204 D1 2.23183 -0.00001 0.00000 -0.00002 -0.00003 2.23181 D2 0.75013 0.00001 0.00000 0.00001 0.00002 0.75015 D3 -0.37203 0.00000 0.00000 -0.00001 -0.00001 -0.37204 D4 2.91884 0.00000 0.00000 0.00000 0.00000 2.91883 D5 2.84172 0.00000 0.00000 0.00000 -0.00001 2.84172 D6 1.13898 0.00000 0.00000 0.00000 0.00000 1.13898 D7 1.14712 0.00000 0.00000 0.00000 0.00000 1.14711 D8 -0.97365 0.00000 0.00000 0.00000 0.00000 -0.97365 D9 1.14893 0.00000 0.00000 0.00001 0.00001 1.14894 D10 1.14705 0.00000 0.00000 0.00000 0.00000 1.14705 D11 -1.68726 0.00000 0.00000 0.00000 0.00000 -1.68726 D12 -3.33812 -0.00001 0.00000 -0.00001 -0.00001 -3.33813 D13 0.75028 0.00002 0.00000 0.00002 0.00002 0.75031 Item Value Threshold Pt 20 Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in energy=-3.655540D-10 Optimization completed. -- Optimized point # 20 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0817 -DE/DX = -0.0005 ! ! B2 1.0816 -DE/DX = -0.0004 ! ! B3 1.478 -DE/DX = 0.0102 ! ! B4 1.3267 -DE/DX = -0.0026 ! ! B5 1.0705 -DE/DX = -0.0004 ! ! B6 1.0741 -DE/DX = 0.0004 ! ! B7 1.0756 -DE/DX = 0.0002 ! ! B8 2.6794 -DE/DX = 0.003 ! ! B9 2.3339 -DE/DX = 0.0036 ! ! B10 1.3267 -DE/DX = -0.0026 ! ! B11 1.0706 -DE/DX = -0.0005 ! ! B12 1.478 -DE/DX = 0.0103 ! ! B13 1.0756 -DE/DX = 0.0002 ! ! B14 1.0817 -DE/DX = -0.0005 ! ! B15 1.0817 -DE/DX = -0.0004 ! ! A1 109.6311 -DE/DX = 0.0003 ! ! A2 112.9855 -DE/DX = 0.0003 ! ! A3 121.0497 -DE/DX = -0.0246 ! ! A4 121.9148 -DE/DX = 0.0002 ! ! A5 121.9717 -DE/DX = -0.0013 ! ! A6 117.0854 -DE/DX = -0.0001 ! ! A7 119.2259 -DE/DX = -0.0059 ! ! A8 95.7657 -DE/DX = -0.1093 ! ! A9 95.7614 -DE/DX = -0.1118 ! ! A10 84.4513 -DE/DX = -0.0002 ! ! A11 121.0571 -DE/DX = -0.0243 ! ! A12 119.5917 -DE/DX = 0.0005 ! ! A13 113.631 -DE/DX = 0.0012 ! ! A14 112.9898 -DE/DX = 0.0006 ! ! D1 127.8731 -DE/DX = 0.0015 ! ! D2 42.9803 -DE/DX = 0.0001 ! ! D3 -21.3164 -DE/DX = 0.0002 ! ! D4 167.2368 -DE/DX = 0.0054 ! ! D5 162.8183 -DE/DX = 0.0013 ! ! D6 65.2588 -DE/DX = -0.0001 ! ! D7 65.7248 -DE/DX = -0.0662 ! ! D8 -55.7861 -DE/DX = 0.0014 ! ! D9 65.8294 -DE/DX = 0.0001 ! ! D10 65.721 -DE/DX = -0.0595 ! ! D11 -96.6729 -DE/DX = -0.0012 ! ! D12 -191.2606 -DE/DX = 0.0011 ! ! D13 42.9894 -DE/DX = -0.0011 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.89730 NET REACTION COORDINATE UP TO THIS POINT = 1.99691 # 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 H 1 1.081858( 1) 3 3 H 1 1.081934( 2) 2 109.466( 16) 4 4 C 1 1.480930( 3) 3 112.770( 17) 2 127.284( 30) 0 5 5 C 4 1.325446( 4) 1 121.111( 18) 3 43.034( 31) 0 6 6 H 5 1.070363( 5) 4 121.945( 19) 1 -20.629( 32) 0 7 7 H 5 1.074255( 6) 4 122.028( 20) 1 167.078( 33) 0 8 8 H 4 1.075748( 7) 1 117.066( 21) 5 163.113( 34) 0 9 9 H 5 2.695724( 8) 4 118.736( 22) 1 65.209( 35) 0 10 10 C 5 2.349821( 9) 4 95.424( 23) 1 65.662( 36) 0 11 11 C 10 1.325444( 10) 5 95.420( 24) 4 -55.801( 37) 0 12 12 H 10 1.070243( 11) 5 83.992( 25) 4 65.832( 38) 0 13 13 C 11 1.480917( 12) 10 121.118( 26) 5 65.658( 39) 0 14 14 H 11 1.075795( 13) 10 119.630( 27) 5 -97.029( 40) 0 15 15 H 13 1.081879( 14) 11 113.424( 28) 10 -191.799( 41) 0 16 16 H 13 1.081856( 15) 11 112.776( 29) 10 43.045( 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 1 0 0.000000 0.000000 1.081858 3 1 0 1.020089 0.000000 -0.360552 4 6 0 -0.816060 1.086467 -0.588888 5 6 0 -0.742472 1.375209 -1.880406 6 1 0 0.099346 1.090898 -2.477220 7 1 0 -1.461353 2.010270 -2.364070 8 1 0 -1.654239 1.436486 -0.012540 9 1 0 -1.574001 -0.462559 -3.668729 10 6 0 -1.641296 -0.667422 -2.616229 11 6 0 -0.754131 -1.427412 -1.990008 12 1 0 -2.531335 -0.320850 -2.133386 13 6 0 -0.692760 -1.471883 -0.511032 14 1 0 0.100900 -1.799145 -2.526732 15 1 0 -0.071923 -2.271874 -0.130193 16 1 0 -1.671253 -1.525486 -0.052677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081858 0.000000 3 H 1.081934 1.766672 0.000000 4 C 1.480930 2.153545 2.145692 0.000000 5 C 2.445075 3.349250 2.703290 1.325446 0.000000 6 H 2.708606 3.723837 2.553059 2.098520 1.070363 7 H 3.430097 4.248666 3.769991 2.102639 1.074255 8 H 2.190926 2.449021 3.055591 1.075748 2.079422 9 H 4.018832 5.025885 4.229338 3.529784 2.695724 10 C 3.159741 4.100629 3.551972 2.804862 2.349821 11 C 2.562489 3.470242 2.800087 2.878638 2.804787 12 H 3.325949 4.104680 3.982273 2.703365 2.478032 13 C 1.705142 2.276764 2.263391 2.562502 3.159682 14 H 3.103462 4.033488 2.962122 3.594831 3.347466 15 H 2.276738 2.575976 2.531199 3.470244 4.100499 16 H 2.263398 2.531278 3.108894 2.800210 3.552078 6 7 8 9 10 6 H 0.000000 7 H 1.814891 0.000000 8 H 3.044526 2.428194 0.000000 9 H 2.575463 2.798161 4.120743 0.000000 10 C 2.478073 2.695552 3.347506 1.074361 0.000000 11 C 2.703272 3.529553 3.594786 2.102673 1.325444 12 H 3.005285 2.575305 2.890591 1.814896 1.070243 13 C 3.325834 4.018691 3.103473 3.430215 2.445145 14 H 2.890467 4.120526 4.457688 2.428150 2.079436 15 H 4.104400 5.025682 4.033547 4.248658 3.349265 16 H 3.982323 4.229441 2.962293 3.770292 2.703511 11 12 13 14 15 11 C 0.000000 12 H 2.098450 0.000000 13 C 1.480917 2.708739 0.000000 14 H 1.075795 3.044460 2.190901 0.000000 15 H 2.153470 3.723974 1.081879 2.448824 0.000000 16 H 2.145689 2.553476 1.081856 3.055547 1.766625 16 16 H 0.000000 Interatomic angles: H2-C1-H3=109.466 H2-C1-C4=113.4312 H3-C1-C4=112.77 C1-C4-C5=121.1108 C4-C5-H6=121.9453 C4-C5-H7=122.0282 H6-C5-H7=115.6129 C1-C4-H8=117.0658 C5-C4-H8=119.6321 C4-C5-H9=118.7359 H6-C5-H9= 72.0384 H7-C5-H9= 84.1408 C4-C5-C10= 95.4238 H6-C5-C10= 83.9922 H7-C5-C10= 96.7147 H9-C5-C10= 23.3161 C5-C10-C11= 95.4199 C5-C10-H12= 83.9922 C11-C10-H12=121.9486 C10-C11-C13=121.1178 C10-C11-H14=119.6297 C13-C11-H14=117.0612 C11-C13-H15=113.4245 C11-C13-H16=112.7758 H15-C13-H16=109.466 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 0.820881 1.226781 0.231542 2 1 0 1.275342 2.116203 -0.184165 3 1 0 0.834414 1.286188 1.311758 4 6 0 1.411685 -0.030849 -0.280775 5 6 0 1.138889 -1.196883 0.287341 6 1 0 0.770462 -1.265976 1.289920 7 1 0 1.386526 -2.131007 -0.181820 8 1 0 1.830779 -0.006877 -1.271239 9 1 0 -1.387884 -2.130287 0.181985 10 6 0 -1.139576 -1.196302 -0.287340 11 6 0 -1.411666 -0.030067 0.280697 12 1 0 -0.771227 -1.265740 -1.289795 13 6 0 -0.820171 1.227250 -0.231554 14 1 0 -1.830778 -0.005817 1.271198 15 1 0 -1.274135 2.116847 0.184374 16 1 0 -0.833757 1.286877 -1.311680 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5686788 3.9787823 2.4422454 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 231.4794551051 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) = -231.652439681 A.U. after 13 cycles Convg = 0.2403D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007860270 -0.021921321 -0.006913113 2 1 -0.000156981 -0.000821264 -0.000499435 3 1 -0.000488398 -0.000615280 -0.000181357 4 6 -0.002187178 0.000105124 -0.000595989 5 6 0.010427829 0.027308526 0.010158120 6 1 -0.000332624 0.000159663 0.000128677 7 1 0.001290742 0.002885179 0.001141625 8 1 0.000413772 0.000469135 0.000427615 9 1 -0.001234340 -0.002976970 -0.000913763 10 6 -0.010550832 -0.027067447 -0.010745597 11 6 0.001312398 0.001047383 -0.001569512 12 1 0.000201419 -0.000054422 -0.000221614 13 6 0.008921404 0.020621436 0.009255970 14 1 -0.000243062 -0.000713556 0.000055754 15 1 0.000078781 0.000916150 0.000342259 16 1 0.000407339 0.000657663 0.000130358 ------------------------------------------------------------------- Cartesian Forces: Max 0.027308526 RMS 0.008081949 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000499( 1) 3 H 1 -0.000400( 2) 2 0.000321( 16) 4 C 1 0.009430( 3) 3 0.000337( 17) 2 0.001583( 30) 0 5 C 4 -0.002030( 4) 1 -0.023252( 18) 3 -0.000043( 31) 0 6 H 5 -0.000376( 5) 4 0.000214( 19) 1 -0.000030( 32) 0 7 H 5 0.000328( 6) 4 -0.001403( 20) 1 0.005632( 33) 0 8 H 4 0.000059( 7) 1 -0.000185( 21) 5 0.001358( 34) 0 9 H 5 0.003016( 8) 4 -0.007418( 22) 1 -0.000168( 35) 0 10 C 5 0.004806( 9) 4 -0.101379( 23) 1 -0.062875( 36) 0 11 C 10 -0.002024( 10) 5 -0.105022( 24) 4 0.001499( 37) 0 12 H 10 -0.000285( 11) 5 0.000020( 25) 4 0.000213( 38) 0 13 C 11 0.009439( 12) 10 -0.022898( 26) 5 -0.056219( 39) 0 14 H 11 0.000026( 13) 10 0.000608( 27) 5 -0.001226( 40) 0 15 H 13 -0.000512( 14) 11 0.001161( 28) 10 0.001154( 41) 0 16 H 13 -0.000346( 15) 11 0.000579( 29) 10 -0.001215( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.105021782 RMS 0.026640289 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 141.78498 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 2.04442 0.00002 0.00000 0.00003 0.00003 2.04444 B2 2.04456 -0.00006 0.00000 -0.00010 -0.00010 2.04446 B3 2.79855 -0.00014 0.00000 -0.00020 -0.00020 2.79835 B4 2.50473 0.00017 0.00000 0.00019 0.00019 2.50492 B5 2.02269 0.00006 0.00000 0.00007 0.00007 2.02276 B6 2.03005 -0.00008 0.00000 -0.00011 -0.00011 2.02993 B7 2.03287 -0.00010 0.00000 -0.00013 -0.00013 2.03274 B8 5.09418 0.00015 0.00000 0.00059 0.00059 5.09477 B9 4.44052 0.00022 0.00000 0.00020 0.00020 4.44072 B10 2.50473 0.00020 0.00000 0.00020 0.00020 2.50493 B11 2.02247 0.00022 0.00000 0.00029 0.00029 2.02275 B12 2.79853 -0.00014 0.00000 -0.00019 -0.00019 2.79834 B13 2.03296 -0.00016 0.00000 -0.00021 -0.00021 2.03275 B14 2.04446 0.00000 0.00000 -0.00001 -0.00001 2.04445 B15 2.04441 0.00003 0.00000 0.00003 0.00003 2.04444 A1 1.91054 0.00001 0.00000 0.00009 0.00009 1.91063 A2 1.96821 0.00005 0.00000 0.00014 0.00014 1.96834 A3 2.11378 0.00003 0.00000 0.00004 0.00004 2.11382 A4 2.12835 -0.00006 0.00000 -0.00011 -0.00011 2.12824 A5 2.12979 -0.00007 0.00000 -0.00009 -0.00009 2.12971 A6 2.04318 0.00000 0.00000 0.00004 0.00004 2.04322 A7 2.07233 -0.00031 0.00000 -0.00019 -0.00019 2.07214 A8 1.66546 0.00019 0.00000 -0.00005 -0.00005 1.66541 A9 1.66539 0.00008 0.00000 -0.00005 -0.00005 1.66534 A10 1.46594 0.00010 0.00000 0.00012 0.00012 1.46606 A11 2.11390 0.00007 0.00000 0.00004 0.00004 2.11395 A12 2.08793 -0.00001 0.00000 -0.00005 -0.00005 2.08788 A13 1.97963 0.00003 0.00000 0.00008 0.00008 1.97971 A14 1.96831 0.00006 0.00000 0.00012 0.00012 1.96843 D1 2.22152 0.00016 0.00000 0.00042 0.00042 2.22194 D2 0.75109 -0.00011 0.00000 -0.00032 -0.00032 0.75077 D3 -0.36005 -0.00007 0.00000 0.00000 0.00000 -0.36005 D4 2.91606 0.00027 0.00000 0.00045 0.00045 2.91650 D5 2.84686 0.00005 0.00000 0.00018 0.00018 2.84704 D6 1.13811 0.00001 0.00000 0.00008 0.00008 1.13819 D7 1.14601 0.00005 0.00000 0.00010 0.00010 1.14611 D8 -0.97392 0.00003 0.00000 0.00005 0.00005 -0.97387 D9 1.14899 0.00004 0.00000 0.00004 0.00004 1.14903 D10 1.14595 0.00008 0.00000 0.00009 0.00009 1.14604 D11 -1.69347 -0.00005 0.00000 -0.00010 -0.00010 -1.69357 D12 -3.34753 0.00009 0.00000 0.00013 0.00013 -3.34740 D13 0.75128 -0.00017 0.00000 -0.00034 -0.00034 0.75094 Item Value Threshold Pt 21 Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.000589 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in energy=-8.141224D-08 Optimization completed. -- Optimized point # 21 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0819 -DE/DX = -0.0005 ! ! B2 1.0819 -DE/DX = -0.0004 ! ! B3 1.4808 -DE/DX = 0.0094 ! ! B4 1.3255 -DE/DX = -0.002 ! ! B5 1.0704 -DE/DX = -0.0004 ! ! B6 1.0742 -DE/DX = 0.0003 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.696 -DE/DX = 0.003 ! ! B9 2.3499 -DE/DX = 0.0048 ! ! B10 1.3256 -DE/DX = -0.002 ! ! B11 1.0704 -DE/DX = -0.0003 ! ! B12 1.4808 -DE/DX = 0.0094 ! ! B13 1.0757 -DE/DX = 0.0 ! ! B14 1.0819 -DE/DX = -0.0005 ! ! B15 1.0819 -DE/DX = -0.0003 ! ! A1 109.471 -DE/DX = 0.0003 ! ! A2 112.7777 -DE/DX = 0.0003 ! ! A3 121.113 -DE/DX = -0.0233 ! ! A4 121.9391 -DE/DX = 0.0002 ! ! A5 122.0232 -DE/DX = -0.0014 ! ! A6 117.0679 -DE/DX = -0.0002 ! ! A7 118.7252 -DE/DX = -0.0074 ! ! A8 95.4212 -DE/DX = -0.1014 ! ! A9 95.417 -DE/DX = -0.105 ! ! A10 83.9992 -DE/DX = 0.0 ! ! A11 121.1203 -DE/DX = -0.0229 ! ! A12 119.6269 -DE/DX = 0.0006 ! ! A13 113.4289 -DE/DX = 0.0012 ! ! A14 112.7826 -DE/DX = 0.0006 ! ! D1 127.3077 -DE/DX = 0.0016 ! ! D2 43.0157 -DE/DX = 0.0 ! ! D3 -20.6294 -DE/DX = 0.0 ! ! D4 167.1032 -DE/DX = 0.0056 ! ! D5 163.1232 -DE/DX = 0.0014 ! ! D6 65.2135 -DE/DX = -0.0002 ! ! D7 65.6672 -DE/DX = -0.0629 ! ! D8 -55.7988 -DE/DX = 0.0015 ! ! D9 65.8344 -DE/DX = 0.0002 ! ! D10 65.6635 -DE/DX = -0.0562 ! ! D11 -97.0344 -DE/DX = -0.0012 ! ! D12 -191.792 -DE/DX = 0.0012 ! ! D13 43.0255 -DE/DX = -0.0012 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.53037 NET REACTION COORDINATE UP TO THIS POINT = 2.09690 # 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 H 1 1.082137( 1) 3 3 H 1 1.081921( 2) 2 109.322( 16) 4 4 C 1 1.483465( 3) 3 112.588( 17) 2 126.793( 30) 0 5 5 C 4 1.324648( 4) 1 121.180( 18) 3 43.012( 31) 0 6 6 H 5 1.070501( 5) 4 121.948( 19) 1 -19.943( 32) 0 7 7 H 5 1.073954( 6) 4 122.063( 20) 1 167.024( 33) 0 8 8 H 4 1.075425( 7) 1 117.057( 21) 5 163.449( 34) 0 9 9 H 5 2.713167( 8) 4 118.196( 22) 1 65.177( 35) 0 10 10 C 5 2.366161( 9) 4 95.072( 23) 1 65.621( 36) 0 11 11 C 10 1.324656( 10) 5 95.066( 24) 4 -55.804( 37) 0 12 12 H 10 1.070922( 11) 5 83.561( 25) 4 65.844( 38) 0 13 13 C 11 1.483462( 12) 10 121.189( 26) 5 65.616( 39) 0 14 14 H 11 1.075272( 13) 10 119.654( 27) 5 -97.409( 40) 0 15 15 H 13 1.082073( 14) 11 113.235( 28) 10 -192.307( 41) 0 16 16 H 13 1.082161( 15) 11 112.591( 29) 10 43.020( 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 1 0 0.000000 0.000000 1.082137 3 1 0 1.020981 0.000000 -0.357983 4 6 0 -0.809142 1.096832 -0.585591 5 6 0 -0.729111 1.395775 -1.873582 6 1 0 0.108791 1.102989 -2.472053 7 1 0 -1.442963 2.037402 -2.355357 8 1 0 -1.644654 1.450384 -0.008132 9 1 0 -1.572659 -0.451208 -3.673125 10 6 0 -1.641034 -0.655509 -2.621478 11 6 0 -0.754736 -1.413503 -1.993278 12 1 0 -2.527278 -0.299653 -2.136904 13 6 0 -0.693878 -1.457005 -0.511703 14 1 0 0.098160 -1.789984 -2.529039 15 1 0 -0.078832 -2.262821 -0.133205 16 1 0 -1.674305 -1.510499 -0.056760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082137 0.000000 3 H 1.081921 1.765318 0.000000 4 C 1.483465 2.153850 2.145739 0.000000 5 C 2.447468 3.349039 2.703341 1.324648 0.000000 6 H 2.709145 3.722995 2.553031 2.097946 1.070501 7 H 3.432326 4.248473 3.769819 2.102017 1.073954 8 H 2.192845 2.448916 3.054770 1.075425 2.078727 9 H 4.021031 5.028853 4.233287 3.537266 2.713167 10 C 3.161460 4.103590 3.555197 2.812041 2.366161 11 C 2.557494 3.467823 2.797383 2.878597 2.811944 12 H 3.323144 4.103554 3.980515 2.703467 2.485401 13 C 1.692977 2.268183 2.255490 2.557504 3.161378 14 H 3.099954 4.031659 2.961271 3.596372 3.356049 15 H 2.268109 2.569753 2.525960 3.467748 4.103304 16 H 2.255687 2.526260 3.104337 2.797560 3.555371 6 7 8 9 10 6 H 0.000000 7 H 1.815127 0.000000 8 H 3.044037 2.427908 0.000000 9 H 2.585609 2.818956 4.129577 0.000000 10 C 2.485262 2.713268 3.356245 1.073487 0.000000 11 C 2.703264 3.537444 3.596472 2.101641 1.324656 12 H 3.004761 2.585593 2.893670 1.815004 1.070922 13 C 3.322772 4.021327 3.100076 3.431978 2.447580 14 H 2.893553 4.129662 4.460085 2.427527 2.078551 15 H 4.102937 5.028990 4.031791 4.247881 3.348944 16 H 3.980375 4.233754 2.961431 3.769685 2.703681 11 12 13 14 15 11 C 0.000000 12 H 2.098379 0.000000 13 C 1.483462 2.709631 0.000000 14 H 1.075272 3.044304 2.192680 0.000000 15 H 2.153615 3.723403 1.082073 2.448453 0.000000 16 H 2.145954 2.553568 1.082161 3.054818 1.765607 16 16 H 0.000000 Interatomic angles: H2-C1-H3=109.322 H2-C1-C4=113.2501 H3-C1-C4=112.5882 C1-C4-C5=121.18 C4-C5-H6=121.9482 C4-C5-H7=122.0634 H6-C5-H7=115.6505 C1-C4-H8=117.0566 C5-C4-H8=119.6596 C4-C5-H9=118.1964 H6-C5-H9= 71.7216 H7-C5-H9= 84.4053 C4-C5-C10= 95.0717 H6-C5-C10= 83.5605 H7-C5-C10= 96.8904 H9-C5-C10= 23.1285 C5-C10-C11= 95.0665 C5-C10-H12= 83.5607 C11-C10-H12=121.9552 C10-C11-C13=121.1889 C10-C11-H14=119.6542 C13-C11-H14=117.053 C11-C13-H15=113.2348 C11-C13-H16=112.5909 H15-C13-H16=109.3353 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 -0.814835 1.227161 -0.230138 2 1 0 -1.271971 2.116158 0.184269 3 1 0 -0.832059 1.286075 -1.310317 4 6 0 -1.411512 -0.030967 0.281483 5 6 0 -1.147054 -1.196944 -0.288825 6 1 0 -0.771534 -1.266149 -1.288909 7 1 0 -1.397607 -2.130454 0.179320 8 1 0 -1.832708 -0.005748 1.270674 9 1 0 1.398438 -2.129552 -0.179347 10 6 0 1.147547 -1.196616 0.288691 11 6 0 1.411506 -0.030434 -0.281446 12 1 0 0.771907 -1.266291 1.289148 13 6 0 0.814363 1.227474 0.230169 14 1 0 1.832653 -0.004990 -1.270485 15 1 0 1.271180 2.116419 -0.184532 16 1 0 0.831612 1.286490 1.310582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5678652 3.9709494 2.4390085 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 231.4389455929 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) = -231.654101497 A.U. after 13 cycles Convg = 0.2318D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007542583 -0.020192965 -0.006557320 2 1 -0.000156982 -0.000786276 -0.000548528 3 1 -0.000343479 -0.000582844 -0.000252416 4 6 -0.001812791 0.000032501 -0.000640214 5 6 0.010488152 0.026333616 0.010238412 6 1 -0.000406687 0.000317529 0.000184228 7 1 0.001207022 0.003071847 0.001089787 8 1 0.000248375 0.000529137 0.000586565 9 1 -0.001234752 -0.002931997 -0.001563052 10 6 -0.010700290 -0.026384820 -0.009602284 11 6 0.000893716 0.001085730 -0.001224609 12 1 0.000584516 -0.000315529 -0.000524248 13 6 0.008184837 0.019172468 0.008485435 14 1 0.000070758 -0.000869188 -0.000105296 15 1 0.000056239 0.000884827 0.000350978 16 1 0.000463947 0.000635964 0.000082562 ------------------------------------------------------------------- Cartesian Forces: Max 0.026384820 RMS 0.007722614 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000549( 1) 3 H 1 -0.000241( 2) 2 0.000321( 16) 4 C 1 0.008651( 3) 3 0.000290( 17) 2 0.001517( 30) 0 5 C 4 -0.001887( 4) 1 -0.021955( 18) 3 -0.000076( 31) 0 6 H 5 -0.000508( 5) 4 0.000326( 19) 1 -0.000217( 32) 0 7 H 5 0.000544( 6) 4 -0.001394( 20) 1 0.005785( 33) 0 8 H 4 0.000296( 7) 1 -0.000252( 21) 5 0.001382( 34) 0 9 H 5 0.003417( 8) 4 -0.004833( 22) 1 -0.000242( 35) 0 10 C 5 0.005994( 9) 4 -0.096763( 23) 1 -0.058976( 36) 0 11 C 10 -0.001896( 10) 5 -0.097605( 24) 4 0.001932( 37) 0 12 H 10 -0.000826( 11) 5 0.000247( 25) 4 0.000279( 38) 0 13 C 11 0.008658( 12) 10 -0.021532( 26) 5 -0.052412( 39) 0 14 H 11 0.000413( 13) 10 0.000679( 27) 5 -0.001235( 40) 0 15 H 13 -0.000504( 14) 11 0.001170( 28) 10 0.001076( 41) 0 16 H 13 -0.000417( 15) 11 0.000538( 29) 10 -0.001169( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.097605194 RMS 0.025043273 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 140.71723 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 54 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04494 -0.00007 0.00000 -0.00010 -0.00010 2.04484 B2 2.04454 0.00014 0.00000 0.00019 0.00019 2.04472 B3 2.80334 -0.00011 0.00000 -0.00014 -0.00014 2.80321 B4 2.50322 0.00003 0.00000 0.00000 0.00000 2.50322 B5 2.02295 -0.00013 0.00000 -0.00017 -0.00017 2.02278 B6 2.02948 0.00023 0.00000 0.00033 0.00033 2.02981 B7 2.03226 0.00025 0.00000 0.00035 0.00035 2.03261 B8 5.12714 0.00054 0.00000 0.00102 0.00102 5.12817 B9 4.47140 0.00021 0.00000 0.00019 0.00019 4.47159 B10 2.50324 -0.00006 0.00000 -0.00001 -0.00001 2.50322 B11 2.02375 -0.00056 0.00000 -0.00076 -0.00076 2.02299 B12 2.80334 -0.00014 0.00000 -0.00014 -0.00014 2.80319 B13 2.03197 0.00041 0.00000 0.00057 0.00057 2.03254 B14 2.04482 -0.00001 0.00000 -0.00001 -0.00001 2.04481 B15 2.04499 -0.00010 0.00000 -0.00015 -0.00015 2.04484 A1 1.90803 0.00001 0.00000 0.00007 0.00007 1.90810 A2 1.96504 0.00000 0.00000 0.00005 0.00005 1.96508 A3 2.11499 0.00008 0.00000 0.00005 0.00005 2.11504 A4 2.12840 0.00001 0.00000 0.00002 0.00002 2.12841 A5 2.13041 -0.00002 0.00000 -0.00002 -0.00002 2.13038 A6 2.04302 -0.00004 0.00000 -0.00004 -0.00004 2.04298 A7 2.06292 0.00047 0.00000 0.00007 0.00007 2.06298 A8 1.65931 -0.00005 0.00000 -0.00005 -0.00005 1.65926 A9 1.65922 0.00019 0.00000 -0.00003 -0.00003 1.65919 A10 1.45841 0.00011 0.00000 0.00013 0.00013 1.45853 A11 2.11515 0.00002 0.00000 0.00003 0.00003 2.11518 A12 2.08836 0.00004 0.00000 0.00004 0.00004 2.08840 A13 1.97632 0.00006 0.00000 0.00011 0.00011 1.97643 A14 1.96508 0.00002 0.00000 0.00006 0.00006 1.96515 D1 2.21296 0.00009 0.00000 0.00027 0.00027 2.21323 D2 0.75070 -0.00007 0.00000 -0.00022 -0.00022 0.75048 D3 -0.34807 -0.00007 0.00000 -0.00001 -0.00001 -0.34809 D4 2.91512 0.00022 0.00000 0.00035 0.00035 2.91548 D5 2.85273 0.00006 0.00000 0.00015 0.00015 2.85288 D6 1.13756 0.00003 0.00000 0.00008 0.00008 1.13763 D7 1.14530 0.00013 0.00000 0.00009 0.00009 1.14539 D8 -0.97397 -0.00004 0.00000 -0.00001 -0.00001 -0.97398 D9 1.14919 0.00008 0.00000 0.00010 0.00010 1.14929 D10 1.14521 0.00017 0.00000 0.00011 0.00011 1.14532 D11 -1.70012 -0.00001 0.00000 -0.00005 -0.00005 -1.70016 D12 -3.35640 0.00002 0.00000 0.00004 0.00004 -3.35636 D13 0.75083 -0.00008 0.00000 -0.00021 -0.00021 0.75062 Item Value Threshold Pt 22 Converged? Maximum Force 0.000557 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.001025 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in energy=-4.543249D-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 H 1 1.082084( 1) 3 3 H 1 1.082020( 2) 2 109.326( 16) 4 4 C 1 1.483392( 3) 3 112.591( 17) 2 126.809( 30) 0 5 5 C 4 1.324647( 4) 1 121.183( 18) 3 42.999( 31) 0 6 6 H 5 1.070410( 5) 4 121.949( 19) 1 -19.944( 32) 0 7 7 H 5 1.074130( 6) 4 122.062( 20) 1 167.044( 33) 0 8 8 H 4 1.075613( 7) 1 117.054( 21) 5 163.458( 34) 0 9 9 H 5 2.713709( 8) 4 118.200( 22) 1 65.182( 35) 0 10 10 C 5 2.366262( 9) 4 95.069( 23) 1 65.626( 36) 0 11 11 C 10 1.324648( 10) 5 95.064( 24) 4 -55.805( 37) 0 12 12 H 10 1.070519( 11) 5 83.568( 25) 4 65.849( 38) 0 13 13 C 11 1.483387( 12) 10 121.191( 26) 5 65.622( 39) 0 14 14 H 11 1.075575( 13) 10 119.656( 27) 5 -97.412( 40) 0 15 15 H 13 1.082066( 14) 11 113.241( 28) 10 -192.305( 41) 0 16 16 H 13 1.082084( 15) 11 112.595( 29) 10 43.008( 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 1 0 0.000000 0.000000 1.082084 3 1 0 1.021049 0.000000 -0.358085 4 6 0 -0.809298 1.096532 -0.585755 5 6 0 -0.729293 1.395380 -1.873768 6 1 0 0.108621 1.102773 -2.472148 7 1 0 -1.443221 2.037169 -2.355608 8 1 0 -1.644975 1.450111 -0.008200 9 1 0 -1.572661 -0.452132 -3.673669 10 6 0 -1.640986 -0.656209 -2.621425 11 6 0 -0.754555 -1.413962 -1.993138 12 1 0 -2.527034 -0.300611 -2.137195 13 6 0 -0.693719 -1.457376 -0.511635 14 1 0 0.098625 -1.790537 -2.528989 15 1 0 -0.078503 -2.262978 -0.132977 16 1 0 -1.674052 -1.510849 -0.056671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082084 0.000000 3 H 1.082020 1.765398 0.000000 4 C 1.483392 2.153841 2.145783 0.000000 5 C 2.447439 3.349032 2.703345 1.324647 0.000000 6 H 2.709137 3.722966 2.553017 2.097878 1.070410 7 H 3.432467 4.248608 3.769984 2.102150 1.074130 8 H 2.192904 2.448976 3.054983 1.075613 2.078896 9 H 4.021633 5.029401 4.233775 3.537838 2.713709 10 C 3.161537 4.103587 3.555243 2.812074 2.366262 11 C 2.557585 3.467799 2.797402 2.878593 2.811990 12 H 3.323232 4.103661 3.980515 2.703626 2.485489 13 C 1.693210 2.268288 2.255649 2.557595 3.161469 14 H 3.100247 4.031823 2.961370 3.596616 3.356312 15 H 2.268240 2.569748 2.526016 3.467762 4.103348 16 H 2.255732 2.526238 3.104365 2.797528 3.555359 6 7 8 9 10 6 H 0.000000 7 H 1.815183 0.000000 8 H 3.044139 2.428099 0.000000 9 H 2.586135 2.819691 4.130305 0.000000 10 C 2.485443 2.713679 3.356419 1.074026 0.000000 11 C 2.703420 3.537788 3.596628 2.102046 1.324648 12 H 3.004723 2.586033 2.894076 1.815086 1.070519 13 C 3.322909 4.021670 3.100292 3.432421 2.447529 14 H 2.893885 4.130215 4.460528 2.427924 2.078819 15 H 4.103050 5.029294 4.031926 4.248314 3.348945 16 H 3.980386 4.234007 2.961499 3.770124 2.703602 11 12 13 14 15 11 C 0.000000 12 H 2.098091 0.000000 13 C 1.483387 2.709538 0.000000 14 H 1.075575 3.044251 2.192833 0.000000 15 H 2.153619 3.723316 1.082066 2.448561 0.000000 16 H 2.145871 2.553592 1.082084 3.054989 1.765587 16 16 H 0.000000 Interatomic angles: H2-C1-H3=109.3259 H2-C1-C4=113.2582 H3-C1-C4=112.5909 C1-C4-C5=121.183 C4-C5-H6=121.9492 C4-C5-H7=122.0619 H6-C5-H7=115.6488 C1-C4-H8=117.0544 C5-C4-H8=119.661 C4-C5-H9=118.2003 H6-C5-H9= 71.7234 H7-C5-H9= 84.4155 C4-C5-C10= 95.0688 H6-C5-C10= 83.5673 H7-C5-C10= 96.9046 H9-C5-C10= 23.1353 C5-C10-C11= 95.0645 C5-C10-H12= 83.5679 C11-C10-H12=121.961 C10-C11-C13=121.1908 C10-C11-H14=119.6564 C13-C11-H14=117.0513 C11-C13-H15=113.2412 C11-C13-H16=112.5946 H15-C13-H16=109.3398 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 -0.815070 1.227082 -0.230133 2 1 0 -1.272149 2.116055 0.184247 3 1 0 -0.832177 1.285969 -1.310414 4 6 0 -1.411514 -0.031071 0.281490 5 6 0 -1.147000 -1.197034 -0.288818 6 1 0 -0.771612 -1.266239 -1.288854 7 1 0 -1.397760 -2.130692 0.179324 8 1 0 -1.832817 -0.005843 1.270838 9 1 0 1.399009 -2.129824 -0.179478 10 6 0 1.147692 -1.196478 0.288750 11 6 0 1.411503 -0.030289 -0.281424 12 1 0 0.772315 -1.266253 1.288867 13 6 0 0.814370 1.227540 0.230176 14 1 0 1.832801 -0.004779 -1.270726 15 1 0 1.270996 2.116558 -0.184561 16 1 0 0.831501 1.286562 1.310514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5678183 3.9705907 2.4388725 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 231.4328750955 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) = -231.654102659 A.U. after 8 cycles Convg = 0.1665D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007475241 -0.020264954 -0.006630536 2 1 -0.000157183 -0.000778061 -0.000516595 3 1 -0.000408848 -0.000576939 -0.000223396 4 6 -0.001929080 0.000095603 -0.000555762 5 6 0.010349187 0.026441258 0.010210908 6 1 -0.000357794 0.000288771 0.000143013 7 1 0.001283274 0.002979498 0.001145567 8 1 0.000352104 0.000486074 0.000506983 9 1 -0.001247376 -0.002998837 -0.001167878 10 6 -0.010434590 -0.026409260 -0.010134934 11 6 0.001080172 0.000987100 -0.001355392 12 1 0.000339914 -0.000202514 -0.000381147 13 6 0.008243778 0.019230692 0.008508315 14 1 -0.000108007 -0.000785249 0.000001751 15 1 0.000054359 0.000880465 0.000345438 16 1 0.000415331 0.000626351 0.000103666 ------------------------------------------------------------------- Cartesian Forces: Max 0.026441258 RMS 0.007741533 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000517( 1) 3 H 1 -0.000312( 2) 2 0.000321( 16) 4 C 1 0.008684( 3) 3 0.000291( 17) 2 0.001501( 30) 0 5 C 4 -0.001887( 4) 1 -0.021988( 18) 3 -0.000070( 31) 0 6 H 5 -0.000439( 5) 4 0.000326( 19) 1 -0.000197( 32) 0 7 H 5 0.000413( 6) 4 -0.001398( 20) 1 0.005755( 33) 0 8 H 4 0.000158( 7) 1 -0.000240( 21) 5 0.001377( 34) 0 9 H 5 0.003204( 8) 4 -0.006577( 22) 1 -0.000245( 35) 0 10 C 5 0.005996( 9) 4 -0.095159( 23) 1 -0.059040( 36) 0 11 C 10 -0.001890( 10) 5 -0.097767( 24) 4 0.001935( 37) 0 12 H 10 -0.000521( 11) 5 0.000217( 25) 4 0.000276( 38) 0 13 C 11 0.008696( 12) 10 -0.021571( 26) 5 -0.052492( 39) 0 14 H 11 0.000188( 13) 10 0.000666( 27) 5 -0.001231( 40) 0 15 H 13 -0.000504( 14) 11 0.001158( 28) 10 0.001068( 41) 0 16 H 13 -0.000364( 15) 11 0.000536( 29) 10 -0.001156( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.097766709 RMS 0.024929471 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) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 142.71157 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 54 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04484 -0.00001 0.00000 -0.00001 -0.00001 2.04484 B2 2.04472 0.00001 0.00000 0.00001 0.00001 2.04473 B3 2.80321 0.00000 0.00000 0.00000 0.00000 2.80321 B4 2.50322 -0.00001 0.00000 -0.00001 -0.00001 2.50321 B5 2.02278 0.00000 0.00000 0.00000 0.00000 2.02279 B6 2.02981 0.00000 -0.00001 0.00000 -0.00001 2.02981 B7 2.03261 0.00000 -0.00001 0.00000 -0.00001 2.03261 B8 5.12817 0.00000 -0.00003 0.00004 0.00001 5.12817 B9 4.47159 -0.00001 -0.00002 -0.00001 -0.00002 4.47157 B10 2.50322 -0.00001 0.00000 -0.00001 -0.00001 2.50321 B11 2.02299 0.00001 0.00002 0.00000 0.00001 2.02300 B12 2.80319 0.00000 0.00000 0.00000 0.00000 2.80320 B13 2.03254 -0.00001 -0.00001 0.00001 -0.00001 2.03253 B14 2.04481 0.00000 0.00000 0.00000 0.00000 2.04480 B15 2.04484 0.00001 0.00000 0.00001 0.00001 2.04485 A1 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A2 1.96508 0.00000 0.00000 0.00000 0.00000 1.96508 A3 2.11504 0.00000 0.00000 0.00000 0.00000 2.11504 A4 2.12841 0.00001 0.00000 0.00001 0.00001 2.12843 A5 2.13038 0.00001 0.00000 0.00001 0.00001 2.13039 A6 2.04298 0.00000 0.00000 0.00000 0.00000 2.04298 A7 2.06298 -0.00003 0.00000 -0.00001 0.00000 2.06298 A8 1.65926 0.00001 0.00000 0.00000 0.00001 1.65927 A9 1.65919 0.00000 0.00000 0.00000 0.00000 1.65919 A10 1.45853 0.00000 0.00000 0.00000 0.00000 1.45853 A11 2.11518 0.00000 0.00000 0.00000 0.00000 2.11518 A12 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A13 1.97643 0.00000 0.00000 0.00000 0.00000 1.97643 A14 1.96515 0.00000 0.00000 0.00000 0.00000 1.96515 D1 2.21323 -0.00002 0.00000 -0.00003 -0.00003 2.21320 D2 0.75048 0.00001 0.00000 0.00002 0.00002 0.75050 D3 -0.34809 0.00000 0.00000 -0.00001 -0.00001 -0.34810 D4 2.91548 0.00000 -0.00001 0.00000 -0.00001 2.91547 D5 2.85288 0.00000 -0.00001 0.00000 -0.00001 2.85287 D6 1.13763 0.00000 0.00000 0.00000 0.00000 1.13763 D7 1.14539 0.00000 0.00000 0.00000 0.00000 1.14539 D8 -0.97398 0.00000 0.00000 0.00000 0.00000 -0.97398 D9 1.14929 0.00000 0.00000 0.00001 0.00001 1.14929 D10 1.14532 0.00000 0.00000 0.00000 -0.00001 1.14532 D11 -1.70016 0.00000 0.00000 0.00000 0.00000 -1.70016 D12 -3.35636 -0.00001 0.00000 -0.00001 -0.00001 -3.35637 D13 0.75062 0.00002 0.00000 0.00002 0.00003 0.75065 Item Value Threshold Pt 22 Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in energy=-6.119770D-10 Optimization completed. -- Optimized point # 22 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0821 -DE/DX = -0.0005 ! ! B2 1.082 -DE/DX = -0.0003 ! ! B3 1.4834 -DE/DX = 0.0087 ! ! B4 1.3246 -DE/DX = -0.0019 ! ! B5 1.0704 -DE/DX = -0.0004 ! ! B6 1.0741 -DE/DX = 0.0004 ! ! B7 1.0756 -DE/DX = 0.0002 ! ! B8 2.7137 -DE/DX = 0.0032 ! ! B9 2.3663 -DE/DX = 0.006 ! ! B10 1.3246 -DE/DX = -0.0019 ! ! B11 1.0705 -DE/DX = -0.0005 ! ! B12 1.4834 -DE/DX = 0.0087 ! ! B13 1.0756 -DE/DX = 0.0002 ! ! B14 1.0821 -DE/DX = -0.0005 ! ! B15 1.0821 -DE/DX = -0.0004 ! ! A1 109.3259 -DE/DX = 0.0003 ! ! A2 112.5907 -DE/DX = 0.0003 ! ! A3 121.1828 -DE/DX = -0.022 ! ! A4 121.9499 -DE/DX = 0.0003 ! ! A5 122.0624 -DE/DX = -0.0014 ! ! A6 117.0543 -DE/DX = -0.0002 ! ! A7 118.2001 -DE/DX = -0.0066 ! ! A8 95.0692 -DE/DX = -0.0952 ! ! A9 95.0647 -DE/DX = -0.0978 ! ! A10 83.5678 -DE/DX = 0.0002 ! ! A11 121.1907 -DE/DX = -0.0216 ! ! A12 119.6563 -DE/DX = 0.0007 ! ! A13 113.2413 -DE/DX = 0.0012 ! ! A14 112.5946 -DE/DX = 0.0005 ! ! D1 126.8072 -DE/DX = 0.0015 ! ! D2 43.0004 -DE/DX = -0.0001 ! ! D3 -19.9445 -DE/DX = -0.0002 ! ! D4 167.044 -DE/DX = 0.0058 ! ! D5 163.4574 -DE/DX = 0.0014 ! ! D6 65.1814 -DE/DX = -0.0002 ! ! D7 65.626 -DE/DX = -0.059 ! ! D8 -55.805 -DE/DX = 0.0019 ! ! D9 65.8495 -DE/DX = 0.0003 ! ! D10 65.6219 -DE/DX = -0.0525 ! ! D11 -97.4119 -DE/DX = -0.0012 ! ! D12 -192.3057 -DE/DX = 0.0011 ! ! D13 43.0092 -DE/DX = -0.0012 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.43710 NET REACTION COORDINATE UP TO THIS POINT = 2.19689 # 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 H 1 1.082208( 1) 3 3 H 1 1.082340( 2) 2 109.179( 16) 4 4 C 1 1.486001( 3) 3 112.398( 17) 2 126.295( 30) 0 5 5 C 4 1.323608( 4) 1 121.253( 18) 3 42.994( 31) 0 6 6 H 5 1.070309( 5) 4 121.970( 19) 1 -19.262( 32) 0 7 7 H 5 1.074282( 6) 4 122.106( 20) 1 166.979( 33) 0 8 8 H 4 1.075785( 7) 1 117.036( 21) 5 163.789( 34) 0 9 9 H 5 2.731612( 8) 4 117.689( 22) 1 65.149( 35) 0 10 10 C 5 2.382544( 9) 4 94.718( 23) 1 65.584( 36) 0 11 11 C 10 1.323609( 10) 5 94.714( 24) 4 -55.815( 37) 0 12 12 H 10 1.070129( 11) 5 83.136( 25) 4 65.869( 38) 0 13 13 C 11 1.485990( 12) 10 121.261( 26) 5 65.580( 39) 0 14 14 H 11 1.075854( 13) 10 119.690( 27) 5 -97.786( 40) 0 15 15 H 13 1.082239( 14) 11 113.056( 28) 10 -192.826( 41) 0 16 16 H 13 1.082231( 15) 11 112.404( 29) 10 43.004( 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 1 0 0.000000 0.000000 1.082208 3 1 0 1.022264 0.000000 -0.355579 4 6 0 -0.801974 1.107338 -0.582099 5 6 0 -0.715502 1.416497 -1.866188 6 1 0 0.117860 1.115625 -2.466641 7 1 0 -1.424493 2.065289 -2.346272 8 1 0 -1.635158 1.464609 -0.002897 9 1 0 -1.571691 -0.438946 -3.678914 10 6 0 -1.641147 -0.643066 -2.626385 11 6 0 -0.755924 -1.399199 -1.996636 12 1 0 -2.522280 -0.278325 -2.140849 13 6 0 -0.695371 -1.442090 -0.512500 14 1 0 0.095624 -1.780950 -2.531979 15 1 0 -0.086456 -2.253905 -0.136440 16 1 0 -1.677461 -1.495605 -0.060994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082208 0.000000 3 H 1.082340 1.764158 0.000000 4 C 1.486001 2.153898 2.146009 0.000000 5 C 2.449707 3.348349 2.703374 1.323608 0.000000 6 H 2.709766 3.721940 2.553263 2.097060 1.070309 7 H 3.435053 4.248420 3.770265 2.101786 1.074282 8 H 2.195183 2.448729 3.054727 1.075785 2.078445 9 H 4.024586 5.033007 4.238612 3.545944 2.731612 10 C 3.163036 4.106161 3.558631 2.819083 2.382544 11 C 2.552594 3.465322 2.795135 2.878500 2.819006 12 H 3.320030 4.102128 3.978498 2.703556 2.492450 13 C 1.681018 2.259703 2.248226 2.552605 3.162973 14 H 3.097071 4.030295 2.960940 3.598600 3.365244 15 H 2.259685 2.563721 2.521383 3.465333 4.106041 16 H 2.248206 2.521432 3.100344 2.795236 3.558712 6 7 8 9 10 6 H 0.000000 7 H 1.815270 0.000000 8 H 3.043829 2.428291 0.000000 9 H 2.596320 2.840563 4.140127 0.000000 10 C 2.492513 2.731408 3.365267 1.074386 0.000000 11 C 2.703469 3.545689 3.598533 2.101813 1.323609 12 H 3.003262 2.596125 2.897524 1.815231 1.070129 13 C 3.319928 4.024432 3.097063 3.435173 2.449785 14 H 2.897397 4.139903 4.463801 2.428244 2.078477 15 H 4.101868 5.032806 4.030342 4.248426 3.348387 16 H 3.978548 4.238686 2.961087 3.770552 2.703586 11 12 13 14 15 11 C 0.000000 12 H 2.096943 0.000000 13 C 1.485990 2.709883 0.000000 14 H 1.075854 3.043729 2.195176 0.000000 15 H 2.153843 3.722071 1.082239 2.448561 0.000000 16 H 2.145981 2.553681 1.082231 3.054672 1.764088 16 16 H 0.000000 Interatomic angles: H2-C1-H3=109.1794 H2-C1-C4=113.0617 H3-C1-C4=112.398 C1-C4-C5=121.2532 C4-C5-H6=121.9695 C4-C5-H7=122.1062 H6-C5-H7=115.6533 C1-C4-H8=117.0363 C5-C4-H8=119.693 C4-C5-H9=117.6886 H6-C5-H9= 71.3863 H7-C5-H9= 84.6523 C4-C5-C10= 94.718 H6-C5-C10= 83.1368 H7-C5-C10= 97.0692 H9-C5-C10= 22.9743 C5-C10-C11= 94.714 C5-C10-H12= 83.1365 C11-C10-H12=121.9728 C10-C11-C13=121.2605 C10-C11-H14=119.6905 C13-C11-H14=117.0316 C11-C13-H15=113.0559 C11-C13-H16=112.4035 H15-C13-H16=109.1789 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 0.809140 1.227351 0.228798 2 1 0 1.269161 2.115556 -0.184297 3 1 0 0.830267 1.285721 1.309356 4 6 0 1.411344 -0.031416 -0.282137 5 6 0 1.155026 -1.197036 0.290201 6 1 0 0.772653 -1.266797 1.287439 7 1 0 1.408464 -2.130573 -0.177088 8 1 0 1.834871 -0.004822 -1.270687 9 1 0 -1.409912 -2.129797 0.177249 10 6 0 -1.155742 -1.196421 -0.290204 11 6 0 -1.411324 -0.030599 0.282052 12 1 0 -0.773468 -1.266543 -1.287263 13 6 0 -0.808393 1.227836 -0.228812 14 1 0 -1.834883 -0.003713 1.270655 15 1 0 -1.267896 2.116248 0.184496 16 1 0 -0.829566 1.286427 -1.309248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5674139 3.9626351 2.4356864 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 231.3953098925 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) = -231.655697730 A.U. after 13 cycles Convg = 0.2242D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006923911 -0.018284466 -0.006370148 2 1 -0.000146075 -0.000769138 -0.000452945 3 1 -0.000491094 -0.000589273 -0.000230896 4 6 -0.001836129 0.000001972 -0.000067730 5 6 0.010035267 0.025777746 0.009829172 6 1 -0.000258190 0.000378465 0.000129652 7 1 0.001410670 0.002992901 0.001282979 8 1 0.000464683 0.000430955 0.000467496 9 1 -0.001302110 -0.003154732 -0.000929692 10 6 -0.010105180 -0.025570258 -0.010403321 11 6 0.001411078 0.000601766 -0.001093627 12 1 0.000042022 -0.000187667 -0.000321956 13 6 0.007524634 0.017580347 0.007590425 14 1 -0.000268114 -0.000729701 0.000123031 15 1 0.000083889 0.000847737 0.000333547 16 1 0.000358560 0.000673347 0.000114012 ------------------------------------------------------------------- Cartesian Forces: Max 0.025777746 RMS 0.007372058 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000453( 1) 3 H 1 -0.000388( 2) 2 0.000299( 16) 4 C 1 0.007794( 3) 3 0.000272( 17) 2 0.001486( 30) 0 5 C 4 -0.001385( 4) 1 -0.020493( 18) 3 -0.000166( 31) 0 6 H 5 -0.000380( 5) 4 0.000351( 19) 1 -0.000392( 32) 0 7 H 5 0.000303( 6) 4 -0.001473( 20) 1 0.005951( 33) 0 8 H 4 0.000035( 7) 1 -0.000294( 21) 5 0.001400( 34) 0 9 H 5 0.003168( 8) 4 -0.008115( 22) 1 -0.000325( 35) 0 10 C 5 0.007402( 9) 4 -0.085807( 23) 1 -0.054930( 36) 0 11 C 10 -0.001384( 10) 5 -0.089686( 24) 4 0.002129( 37) 0 12 H 10 -0.000245( 11) 5 0.000447( 25) 4 0.000359( 38) 0 13 C 11 0.007801( 12) 10 -0.020039( 26) 5 -0.048456( 39) 0 14 H 11 -0.000015( 13) 10 0.000710( 27) 5 -0.001246( 40) 0 15 H 13 -0.000473( 14) 11 0.001105( 28) 10 0.001067( 41) 0 16 H 13 -0.000311( 15) 11 0.000504( 29) 10 -0.001251( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.089685777 RMS 0.022836751 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 142.43080 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 53 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04508 0.00004 0.00000 0.00005 0.00005 2.04513 B2 2.04533 -0.00010 0.00000 -0.00016 -0.00016 2.04517 B3 2.80814 -0.00015 0.00000 -0.00021 -0.00021 2.80792 B4 2.50126 0.00014 0.00000 0.00018 0.00018 2.50144 B5 2.02259 0.00007 0.00000 0.00009 0.00009 2.02268 B6 2.03010 -0.00011 0.00000 -0.00016 -0.00016 2.02994 B7 2.03294 -0.00013 0.00000 -0.00018 -0.00018 2.03276 B8 5.16200 0.00013 0.00000 0.00060 0.00060 5.16259 B9 4.50236 0.00025 0.00000 0.00024 0.00024 4.50259 B10 2.50126 0.00017 0.00000 0.00019 0.00019 2.50145 B11 2.02225 0.00029 0.00000 0.00040 0.00040 2.02266 B12 2.80811 -0.00014 0.00000 -0.00020 -0.00020 2.80791 B13 2.03307 -0.00021 0.00000 -0.00029 -0.00029 2.03278 B14 2.04514 0.00001 0.00000 0.00000 0.00000 2.04514 B15 2.04512 0.00003 0.00000 0.00002 0.00002 2.04514 A1 1.90554 0.00002 0.00000 0.00010 0.00010 1.90564 A2 1.96172 0.00005 0.00000 0.00015 0.00015 1.96187 A3 2.11627 0.00002 0.00000 0.00004 0.00004 2.11631 A4 2.12877 -0.00005 0.00000 -0.00010 -0.00010 2.12867 A5 2.13116 -0.00006 0.00000 -0.00008 -0.00008 2.13107 A6 2.04267 0.00000 0.00000 0.00004 0.00004 2.04270 A7 2.05405 -0.00031 0.00000 -0.00019 -0.00019 2.05386 A8 1.65314 0.00025 0.00000 -0.00004 -0.00004 1.65310 A9 1.65307 0.00014 0.00000 -0.00005 -0.00005 1.65302 A10 1.45101 0.00009 0.00000 0.00012 0.00012 1.45113 A11 2.11640 0.00007 0.00000 0.00005 0.00005 2.11644 A12 2.08899 -0.00001 0.00000 -0.00005 -0.00005 2.08894 A13 1.97320 0.00003 0.00000 0.00008 0.00008 1.97328 A14 1.96181 0.00006 0.00000 0.00013 0.00013 1.96194 D1 2.20426 0.00014 0.00000 0.00042 0.00042 2.20468 D2 0.75038 -0.00010 0.00000 -0.00033 -0.00033 0.75005 D3 -0.33619 -0.00007 0.00000 0.00001 0.00001 -0.33618 D4 2.91433 0.00026 0.00000 0.00047 0.00047 2.91480 D5 2.85866 0.00005 0.00000 0.00019 0.00019 2.85885 D6 1.13706 0.00002 0.00000 0.00009 0.00009 1.13715 D7 1.14466 0.00008 0.00000 0.00011 0.00011 1.14477 D8 -0.97415 0.00004 0.00000 0.00005 0.00005 -0.97410 D9 1.14963 0.00004 0.00000 0.00005 0.00005 1.14968 D10 1.14459 0.00011 0.00000 0.00011 0.00011 1.14470 D11 -1.70668 -0.00004 0.00000 -0.00010 -0.00010 -1.70678 D12 -3.36544 0.00008 0.00000 0.00012 0.00012 -3.36532 D13 0.75057 -0.00016 0.00000 -0.00036 -0.00036 0.75021 Item Value Threshold Pt 23 Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.000596 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in energy=-1.168858D-07 Optimization completed. -- Optimized point # 23 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0822 -DE/DX = -0.0005 ! ! B2 1.0823 -DE/DX = -0.0004 ! ! B3 1.4859 -DE/DX = 0.0078 ! ! B4 1.3237 -DE/DX = -0.0014 ! ! B5 1.0704 -DE/DX = -0.0004 ! ! B6 1.0742 -DE/DX = 0.0003 ! ! B7 1.0757 -DE/DX = 0.0 ! ! B8 2.7319 -DE/DX = 0.0032 ! ! B9 2.3827 -DE/DX = 0.0074 ! ! B10 1.3237 -DE/DX = -0.0014 ! ! B11 1.0703 -DE/DX = -0.0002 ! ! B12 1.4859 -DE/DX = 0.0078 ! ! B13 1.0757 -DE/DX = 0.0 ! ! B14 1.0822 -DE/DX = -0.0005 ! ! B15 1.0822 -DE/DX = -0.0003 ! ! A1 109.1851 -DE/DX = 0.0003 ! ! A2 112.4066 -DE/DX = 0.0003 ! ! A3 121.2554 -DE/DX = -0.0205 ! ! A4 121.964 -DE/DX = 0.0004 ! ! A5 122.1014 -DE/DX = -0.0015 ! ! A6 117.0383 -DE/DX = -0.0003 ! ! A7 117.6774 -DE/DX = -0.0081 ! ! A8 94.7156 -DE/DX = -0.0858 ! ! A9 94.7113 -DE/DX = -0.0897 ! ! A10 83.1434 -DE/DX = 0.0004 ! ! A11 121.2632 -DE/DX = -0.02 ! ! A12 119.6876 -DE/DX = 0.0007 ! ! A13 113.0606 -DE/DX = 0.0011 ! ! A14 112.4111 -DE/DX = 0.0005 ! ! D1 126.3187 -DE/DX = 0.0015 ! ! D2 42.9744 -DE/DX = -0.0002 ! ! D3 -19.2616 -DE/DX = -0.0004 ! ! D4 167.0055 -DE/DX = 0.006 ! ! D5 163.7998 -DE/DX = 0.0014 ! ! D6 65.1541 -DE/DX = -0.0003 ! ! D7 65.5905 -DE/DX = -0.0549 ! ! D8 -55.8117 -DE/DX = 0.0021 ! ! D9 65.8716 -DE/DX = 0.0004 ! ! D10 65.5865 -DE/DX = -0.0485 ! ! D11 -97.7915 -DE/DX = -0.0012 ! ! D12 -192.8187 -DE/DX = 0.0011 ! ! D13 42.9839 -DE/DX = -0.0013 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.24256 NET REACTION COORDINATE UP TO THIS POINT = 2.29687 # OF POINTS ALONG THE PATH = 23 # 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 H 1 1.082540( 1) 3 3 H 1 1.082127( 2) 2 109.057( 16) 4 4 C 1 1.488152( 3) 3 112.243( 17) 2 125.881( 30) 0 5 5 C 4 1.323011( 4) 1 121.331( 18) 3 42.908( 31) 0 6 6 H 5 1.070518( 5) 4 121.964( 19) 1 -18.578( 32) 0 7 7 H 5 1.073845( 6) 4 122.130( 20) 1 167.025( 33) 0 8 8 H 4 1.075324( 7) 1 117.029( 21) 5 164.165( 34) 0 9 9 H 5 2.750552( 8) 4 117.125( 22) 1 65.138( 35) 0 10 10 C 5 2.399348( 9) 4 94.358( 23) 1 65.568( 36) 0 11 11 C 10 1.323014( 10) 5 94.353( 24) 4 -55.810( 37) 0 12 12 H 10 1.071178( 11) 5 82.732( 25) 4 65.899( 38) 0 13 13 C 11 1.488153( 12) 10 121.341( 26) 5 65.562( 39) 0 14 14 H 11 1.075088( 13) 10 119.710( 27) 5 -98.184( 40) 0 15 15 H 13 1.082436( 14) 11 112.888( 28) 10 -193.316( 41) 0 16 16 H 13 1.082487( 15) 11 112.245( 29) 10 42.916( 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 1 0 0.000000 0.000000 1.082540 3 1 0 1.022821 0.000000 -0.353323 4 6 0 -0.796035 1.116037 -0.579126 5 6 0 -0.703385 1.434885 -1.859794 6 1 0 0.126258 1.126567 -2.461993 7 1 0 -1.407224 2.090258 -2.337537 8 1 0 -1.626499 1.476428 0.001192 9 1 0 -1.570959 -0.432851 -3.683092 10 6 0 -1.640761 -0.634680 -2.631218 11 6 0 -0.755573 -1.387698 -1.998943 12 1 0 -2.518781 -0.261405 -2.144218 13 6 0 -0.695631 -1.429135 -0.512575 14 1 0 0.093791 -1.773868 -2.533047 15 1 0 -0.091591 -2.245617 -0.138196 16 1 0 -1.679405 -1.482424 -0.064102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082540 0.000000 3 H 1.082127 1.762914 0.000000 4 C 1.488152 2.154145 2.145870 0.000000 5 C 2.452035 3.348279 2.703356 1.323011 0.000000 6 H 2.710443 3.721399 2.553325 2.096646 1.070518 7 H 3.437083 4.248104 3.769801 2.101112 1.073845 8 H 2.196666 2.448398 3.053591 1.075324 2.077771 9 H 4.027460 5.036518 4.242925 3.554457 2.750552 10 C 3.165157 4.109369 3.561782 2.826598 2.399348 11 C 2.548013 3.462966 2.792213 2.878577 2.826493 12 H 3.318172 4.101775 3.977258 2.704574 2.500793 13 C 1.670049 2.251826 2.240729 2.548020 3.165070 14 H 3.093822 4.028384 2.959882 3.600160 3.374145 15 H 2.251729 2.557613 2.516146 3.462856 4.109049 16 H 2.241002 2.516500 3.095683 2.792417 3.561996 6 7 8 9 10 6 H 0.000000 7 H 1.815421 0.000000 8 H 3.043327 2.427864 0.000000 9 H 2.608335 2.864159 4.149985 0.000000 10 C 2.500597 2.750651 3.374398 1.073334 0.000000 11 C 2.704361 3.554642 3.600315 2.100701 1.323014 12 H 3.003944 2.608305 2.901554 1.815459 1.071178 13 C 3.317732 4.027776 3.093989 3.436707 2.452157 14 H 2.901487 4.150029 4.466116 2.427411 2.077512 15 H 4.101111 5.036646 4.028522 4.247462 3.348164 16 H 3.977076 4.243424 2.960046 3.769675 2.703746 11 12 13 14 15 11 C 0.000000 12 H 2.097271 0.000000 13 C 1.488153 2.711038 0.000000 14 H 1.075088 3.043726 2.196438 0.000000 15 H 2.153897 3.721891 1.082436 2.447902 0.000000 16 H 2.146170 2.553884 1.082487 3.053662 1.763265 16 16 H 0.000000 Interatomic angles: H2-C1-H3=109.057 H2-C1-C4=112.9021 H3-C1-C4=112.243 C1-C4-C5=121.331 C4-C5-H6=121.9641 C4-C5-H7=122.1296 H6-C5-H7=115.6878 C1-C4-H8=117.0288 C5-C4-H8=119.7164 C4-C5-H9=117.1248 H6-C5-H9= 71.0941 H7-C5-H9= 84.9959 C4-C5-C10= 94.358 H6-C5-C10= 82.732 H7-C5-C10= 97.3145 H9-C5-C10= 22.7705 C5-C10-C11= 94.3525 C5-C10-H12= 82.7316 C11-C10-H12=121.9707 C10-C11-C13=121.3409 C10-C11-H14=119.7102 C13-C11-H14=117.0251 C11-C13-H15=112.8881 C11-C13-H16=112.2449 H15-C13-H16=109.0701 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 -0.803699 1.227564 -0.227428 2 1 0 -1.265816 2.115588 0.184584 3 1 0 -0.827983 1.285434 -1.307734 4 6 0 -1.411183 -0.031390 0.283056 5 6 0 -1.163473 -1.197087 -0.291530 6 1 0 -0.774672 -1.267246 -1.286478 7 1 0 -1.420973 -2.129670 0.174437 8 1 0 -1.836742 -0.003410 1.270192 9 1 0 1.421855 -2.128706 -0.174468 10 6 0 1.163994 -1.196743 0.291365 11 6 0 1.411183 -0.030839 -0.283031 12 1 0 0.774973 -1.267405 1.286901 13 6 0 0.803210 1.227886 0.227441 14 1 0 1.836669 -0.002629 -1.269936 15 1 0 1.264978 2.115846 -0.184827 16 1 0 0.827511 1.285851 1.308101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5670346 3.9528962 2.4318885 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 231.3426938737 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) = -231.657229244 A.U. after 13 cycles Convg = 0.2043D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006601223 -0.016526141 -0.005847331 2 1 -0.000135717 -0.000710507 -0.000550516 3 1 -0.000223827 -0.000532425 -0.000329172 4 6 -0.001375547 -0.000018498 -0.000224414 5 6 0.010118980 0.024655281 0.009937808 6 1 -0.000360773 0.000535226 0.000209633 7 1 0.001238739 0.003201112 0.001172419 8 1 0.000213818 0.000524194 0.000673399 9 1 -0.001271532 -0.003044312 -0.001691291 10 6 -0.010376273 -0.024784562 -0.008938943 11 6 0.000783477 0.000690626 -0.000739185 12 1 0.000641071 -0.000543472 -0.000736927 13 6 0.006729345 0.016062355 0.006810211 14 1 0.000188519 -0.000944739 -0.000131068 15 1 0.000035518 0.000810361 0.000324631 16 1 0.000395424 0.000625501 0.000060744 ------------------------------------------------------------------- Cartesian Forces: Max 0.024784562 RMS 0.006993925 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000551( 1) 3 H 1 -0.000104( 2) 2 0.000278( 16) 4 C 1 0.006985( 3) 3 0.000200( 17) 2 0.001374( 30) 0 5 C 4 -0.001348( 4) 1 -0.019142( 18) 3 -0.000194( 31) 0 6 H 5 -0.000552( 5) 4 0.000460( 19) 1 -0.000555( 32) 0 7 H 5 0.000620( 6) 4 -0.001453( 20) 1 0.006017( 33) 0 8 H 4 0.000374( 7) 1 -0.000350( 21) 5 0.001407( 34) 0 9 H 5 0.003589( 8) 4 -0.004801( 22) 1 -0.000416( 35) 0 10 C 5 0.008676( 9) 4 -0.081098( 23) 1 -0.050525( 36) 0 11 C 10 -0.001351( 10) 5 -0.081517( 24) 4 0.002624( 37) 0 12 H 10 -0.001050( 11) 5 0.000658( 25) 4 0.000409( 38) 0 13 C 11 0.006988( 12) 10 -0.018632( 26) 5 -0.044234( 39) 0 14 H 11 0.000553( 13) 10 0.000765( 27) 5 -0.001244( 40) 0 15 H 13 -0.000479( 14) 11 0.001087( 28) 10 0.000945( 41) 0 16 H 13 -0.000365( 15) 11 0.000436( 29) 10 -0.001156( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.081516764 RMS 0.021110016 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 140.96930 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 52 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04570 -0.00012 0.00000 -0.00019 -0.00019 2.04552 B2 2.04492 0.00026 0.00000 0.00037 0.00037 2.04529 B3 2.81220 -0.00012 0.00000 -0.00015 -0.00015 2.81205 B4 2.50013 0.00000 0.00000 -0.00004 -0.00004 2.50009 B5 2.02299 -0.00017 0.00000 -0.00024 -0.00024 2.02275 B6 2.02927 0.00034 0.00000 0.00049 0.00049 2.02977 B7 2.03207 0.00036 0.00000 0.00052 0.00052 2.03259 B8 5.19779 0.00059 0.00000 0.00111 0.00111 5.19890 B9 4.53411 0.00023 0.00000 0.00020 0.00020 4.53431 B10 2.50013 -0.00009 0.00000 -0.00004 -0.00004 2.50009 B11 2.02423 -0.00083 0.00000 -0.00118 -0.00118 2.02305 B12 2.81220 -0.00014 0.00000 -0.00015 -0.00015 2.81205 B13 2.03162 0.00059 0.00000 0.00086 0.00086 2.03248 B14 2.04551 -0.00003 0.00000 -0.00004 -0.00004 2.04546 B15 2.04560 -0.00008 0.00000 -0.00014 -0.00014 2.04547 A1 1.90340 0.00001 0.00000 0.00007 0.00007 1.90347 A2 1.95901 0.00000 0.00000 0.00003 0.00003 1.95904 A3 2.11763 0.00008 0.00000 0.00006 0.00006 2.11769 A4 2.12868 0.00002 0.00000 0.00004 0.00004 2.12871 A5 2.13156 -0.00002 0.00000 -0.00002 -0.00002 2.13154 A6 2.04254 -0.00004 0.00000 -0.00006 -0.00006 2.04248 A7 2.04421 0.00059 0.00000 0.00012 0.00012 2.04433 A8 1.64686 -0.00006 0.00000 -0.00005 -0.00005 1.64681 A9 1.64676 0.00024 0.00000 -0.00003 -0.00003 1.64673 A10 1.44394 0.00011 0.00000 0.00014 0.00014 1.44408 A11 2.11780 0.00001 0.00000 0.00003 0.00003 2.11783 A12 2.08934 0.00005 0.00000 0.00005 0.00005 2.08939 A13 1.97027 0.00006 0.00000 0.00012 0.00012 1.97039 A14 1.95904 0.00002 0.00000 0.00005 0.00005 1.95910 D1 2.19703 0.00007 0.00000 0.00026 0.00026 2.19729 D2 0.74889 -0.00006 0.00000 -0.00021 -0.00021 0.74868 D3 -0.32425 -0.00006 0.00000 -0.00002 -0.00002 -0.32426 D4 2.91513 0.00020 0.00000 0.00034 0.00034 2.91548 D5 2.86521 0.00005 0.00000 0.00015 0.00015 2.86536 D6 1.13687 0.00003 0.00000 0.00008 0.00008 1.13695 D7 1.14437 0.00016 0.00000 0.00011 0.00011 1.14448 D8 -0.97408 -0.00004 0.00000 -0.00003 -0.00003 -0.97410 D9 1.15015 0.00009 0.00000 0.00011 0.00011 1.15026 D10 1.14428 0.00020 0.00000 0.00013 0.00013 1.14440 D11 -1.71364 0.00000 0.00000 -0.00002 -0.00002 -1.71367 D12 -3.37400 0.00001 0.00000 0.00002 0.00002 -3.37399 D13 0.74902 -0.00007 0.00000 -0.00021 -0.00021 0.74881 Item Value Threshold Pt 24 Converged? Maximum Force 0.000834 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.001184 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in energy=-8.865490D-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 H 1 1.082441( 1) 3 3 H 1 1.082321( 2) 2 109.061( 16) 4 4 C 1 1.488074( 3) 3 112.245( 17) 2 125.895( 30) 0 5 5 C 4 1.322993( 4) 1 121.334( 18) 3 42.896( 31) 0 6 6 H 5 1.070391( 5) 4 121.966( 19) 1 -18.579( 32) 0 7 7 H 5 1.074107( 6) 4 122.128( 20) 1 167.045( 33) 0 8 8 H 4 1.075599( 7) 1 117.026( 21) 5 164.173( 34) 0 9 9 H 5 2.751141( 8) 4 117.132( 22) 1 65.142( 35) 0 10 10 C 5 2.399456( 9) 4 94.355( 23) 1 65.574( 36) 0 11 11 C 10 1.322993( 10) 5 94.351( 24) 4 -55.812( 37) 0 12 12 H 10 1.070551( 11) 5 82.740( 25) 4 65.905( 38) 0 13 13 C 11 1.488071( 12) 10 121.343( 26) 5 65.569( 39) 0 14 14 H 11 1.075543( 13) 10 119.713( 27) 5 -98.186( 40) 0 15 15 H 13 1.082413( 14) 11 112.895( 28) 10 -193.315( 41) 0 16 16 H 13 1.082414( 15) 11 112.248( 29) 10 42.904( 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 1 0 0.000000 0.000000 1.082441 3 1 0 1.022980 0.000000 -0.353455 4 6 0 -0.796167 1.115753 -0.579292 5 6 0 -0.703538 1.434515 -1.859963 6 1 0 0.126082 1.126389 -2.462065 7 1 0 -1.407500 2.090114 -2.337805 8 1 0 -1.626862 1.476199 0.001174 9 1 0 -1.570951 -0.433664 -3.683772 10 6 0 -1.640743 -0.635332 -2.631174 11 6 0 -0.755445 -1.388136 -1.998842 12 1 0 -2.518392 -0.262385 -2.144631 13 6 0 -0.695528 -1.429527 -0.512554 14 1 0 0.094322 -1.774460 -2.533109 15 1 0 -0.091356 -2.245815 -0.138033 16 1 0 -1.679217 -1.482795 -0.064070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082441 0.000000 3 H 1.082321 1.763033 0.000000 4 C 1.488074 2.154099 2.145973 0.000000 5 C 2.451991 3.348215 2.703380 1.322993 0.000000 6 H 2.710427 3.721313 2.553314 2.096543 1.070391 7 H 3.437290 4.248260 3.770073 2.101304 1.074107 8 H 2.196780 2.448465 3.053945 1.075599 2.078003 9 H 4.028167 5.037136 4.243530 3.555106 2.751141 10 C 3.165243 4.109334 3.561892 2.826629 2.399456 11 C 2.548134 3.462936 2.792314 2.878583 2.826542 12 H 3.318220 4.101845 3.977244 2.704738 2.500840 13 C 1.670335 2.251958 2.241011 2.548143 3.165172 14 H 3.094228 4.028624 2.960068 3.600514 3.374496 15 H 2.251907 2.557653 2.516314 3.462890 4.109093 16 H 2.241106 2.516532 3.095851 2.792432 3.562005 6 7 8 9 10 6 H 0.000000 7 H 1.815511 0.000000 8 H 3.043472 2.428133 0.000000 9 H 2.608880 2.864925 4.150846 0.000000 10 C 2.500786 2.751095 3.374613 1.074012 0.000000 11 C 2.704533 3.555038 3.600533 2.101203 1.322993 12 H 3.003781 2.608764 2.902064 1.815471 1.070551 13 C 3.317882 4.028190 3.094276 3.437256 2.452087 14 H 2.901892 4.150728 4.466749 2.427939 2.077903 15 H 4.101240 5.037015 4.028715 4.247983 3.348136 16 H 3.977100 4.243746 2.960175 3.770231 2.703646 11 12 13 14 15 11 C 0.000000 12 H 2.096795 0.000000 13 C 1.488071 2.710854 0.000000 14 H 1.075543 3.043609 2.196699 0.000000 15 H 2.153890 3.721685 1.082413 2.448070 0.000000 16 H 2.146080 2.553889 1.082414 3.053959 1.763229 16 16 H 0.000000 Interatomic angles: H2-C1-H3=109.0608 H2-C1-C4=112.9103 H3-C1-C4=112.2449 C1-C4-C5=121.3344 C4-C5-H6=121.9663 C4-C5-H7=122.1283 H6-C5-H7=115.6853 C1-C4-H8=117.0256 C5-C4-H8=119.7182 C4-C5-H9=117.1315 H6-C5-H9= 71.0947 H7-C5-H9= 85.004 C4-C5-C10= 94.3552 H6-C5-C10= 82.7394 H7-C5-C10= 97.3277 H9-C5-C10= 22.7801 C5-C10-C11= 94.3507 C5-C10-H12= 82.7396 C11-C10-H12=121.9779 C10-C11-C13=121.3426 C10-C11-H14=119.7131 C13-C11-H14=117.0227 C11-C13-H15=112.895 C11-C13-H16=112.2481 H15-C13-H16=109.0738 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 -0.803961 1.227487 -0.227425 2 1 0 -1.266018 2.115444 0.184538 3 1 0 -0.828146 1.285325 -1.307928 4 6 0 -1.411194 -0.031498 0.283057 5 6 0 -1.163424 -1.197166 -0.291518 6 1 0 -0.774772 -1.267340 -1.286387 7 1 0 -1.421136 -2.129971 0.174491 8 1 0 -1.836884 -0.003498 1.270436 9 1 0 1.422435 -2.129074 -0.174655 10 6 0 1.164137 -1.196585 0.291446 11 6 0 1.411186 -0.030696 -0.282992 12 1 0 0.775473 -1.267344 1.286440 13 6 0 0.803241 1.227954 0.227458 14 1 0 1.836871 -0.002413 -1.270304 15 1 0 1.264822 2.115972 -0.184832 16 1 0 0.827438 1.285924 1.308048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5669890 3.9524557 2.4317286 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 231.3351069300 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) = -231.657231163 A.U. after 8 cycles Convg = 0.2967D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006482881 -0.016612967 -0.005976857 2 1 -0.000135678 -0.000704898 -0.000487401 3 1 -0.000353011 -0.000530056 -0.000279643 4 6 -0.001543623 0.000059756 -0.000086944 5 6 0.009919941 0.024818225 0.009877077 6 1 -0.000291505 0.000496974 0.000153274 7 1 0.001355343 0.003068593 0.001257009 8 1 0.000366392 0.000459665 0.000557991 9 1 -0.001290108 -0.003131922 -0.001195467 10 6 -0.009980312 -0.024844040 -0.009656830 11 6 0.001070191 0.000541609 -0.000920896 12 1 0.000261726 -0.000364446 -0.000516401 13 6 0.006790677 0.016141156 0.006839113 14 1 -0.000078834 -0.000817362 0.000030842 15 1 0.000041916 0.000799743 0.000323019 16 1 0.000349765 0.000619970 0.000082116 ------------------------------------------------------------------- Cartesian Forces: Max 0.024844040 RMS 0.007018170 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000487( 1) 3 H 1 -0.000242( 2) 2 0.000278( 16) 4 C 1 0.007027( 3) 3 0.000204( 17) 2 0.001363( 30) 0 5 C 4 -0.001327( 4) 1 -0.019182( 18) 3 -0.000191( 31) 0 6 H 5 -0.000455( 5) 4 0.000458( 19) 1 -0.000535( 32) 0 7 H 5 0.000425( 6) 4 -0.001459( 20) 1 0.005988( 33) 0 8 H 4 0.000172( 7) 1 -0.000335( 21) 5 0.001403( 34) 0 9 H 5 0.003326( 8) 4 -0.007036( 22) 1 -0.000422( 35) 0 10 C 5 0.008666( 9) 4 -0.079105( 23) 1 -0.050652( 36) 0 11 C 10 -0.001329( 10) 5 -0.081777( 24) 4 0.002603( 37) 0 12 H 10 -0.000576( 11) 5 0.000623( 25) 4 0.000408( 38) 0 13 C 11 0.007036( 12) 10 -0.018680( 26) 5 -0.044376( 39) 0 14 H 11 0.000216( 13) 10 0.000749( 27) 5 -0.001239( 40) 0 15 H 13 -0.000468( 14) 11 0.001075( 28) 10 0.000943( 41) 0 16 H 13 -0.000314( 15) 11 0.000437( 29) 10 -0.001150( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.081777212 RMS 0.020982989 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 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39145 B2 0.00473 0.39257 B3 0.00491 0.00175 0.48047 B4 -0.00064 0.00608 0.09414 0.50952 B5 -0.00014 0.00101 0.00258 0.00462 0.39481 B6 0.00101 -0.00123 -0.00142 0.00714 0.00336 B7 0.00180 -0.00155 0.00465 0.00914 0.00035 B8 0.00020 -0.00167 0.00312 -0.00132 0.00415 B9 0.00102 0.00325 -0.01012 0.03293 -0.00514 B10 -0.00310 0.00661 0.02691 -0.08624 -0.00017 B11 -0.00271 0.00371 0.00670 -0.00946 -0.00094 B12 -0.00066 -0.00253 -0.07149 0.02693 0.00212 B13 0.00138 -0.00198 -0.00327 0.00542 0.00132 B14 -0.00021 0.00166 -0.00142 -0.00135 0.00012 B15 0.00165 -0.00109 -0.00098 0.00366 -0.00112 A1 0.00313 0.02017 -0.02928 -0.02172 -0.00049 A2 -0.01752 0.01918 0.01323 -0.01384 0.00220 A3 0.00750 0.00326 0.13820 0.07953 -0.01103 A4 -0.00001 0.00100 -0.00621 0.04472 0.00244 A5 0.00189 -0.00034 0.00720 0.04115 -0.01801 A6 -0.00165 0.00490 0.04010 -0.03784 -0.00432 A7 0.00688 0.00152 -0.03628 0.01219 -0.02934 A8 -0.01401 0.03530 0.22481 -0.05235 0.01277 A9 -0.00931 0.03659 0.13884 -0.20475 -0.02009 A10 0.00016 0.00020 0.01567 -0.01964 -0.00057 A11 -0.00143 0.00844 -0.01054 -0.08674 -0.00319 A12 0.00016 0.00016 0.00100 -0.00040 0.00026 A13 -0.00028 -0.00055 0.01177 0.00028 0.00045 A14 -0.00010 0.00016 0.00312 -0.00319 0.00035 D1 0.00732 0.00124 0.02314 -0.03566 -0.00182 D2 -0.00223 -0.00329 -0.01143 -0.02836 -0.00258 D3 -0.00003 0.00159 -0.01554 0.02603 0.01178 D4 0.00010 0.00078 0.01126 -0.01580 -0.00888 D5 -0.00031 0.00034 -0.00237 0.01002 0.00192 D6 0.00061 0.00028 0.00316 -0.00541 -0.00244 D7 -0.00504 0.01326 0.14649 -0.04115 -0.01185 D8 -0.00236 -0.00190 0.04177 -0.03825 -0.00475 D9 0.00058 -0.00111 -0.00006 -0.00132 0.00105 D10 -0.00550 0.01804 0.08818 -0.13797 -0.01032 D11 0.00002 -0.00081 0.00100 0.00020 -0.00108 D12 -0.00100 0.00115 0.03653 0.00346 -0.00040 D13 0.00108 -0.00210 -0.01279 0.00248 0.00087 B6 B7 B8 B9 B10 B6 0.39269 B7 0.00070 0.38784 B8 -0.00246 -0.00465 0.14382 B9 0.00706 0.00769 -0.04952 0.18449 B10 0.00307 0.00289 -0.00774 0.04254 0.51120 B11 0.00107 0.00134 0.00630 -0.01165 -0.00503 B12 -0.00267 -0.00223 0.00275 -0.00994 0.09372 B13 -0.00072 -0.00144 -0.00600 0.01147 0.01215 B14 0.00045 0.00018 -0.00099 0.00263 0.00071 B15 0.00044 0.00148 0.00626 -0.00590 0.00357 A1 -0.00262 0.00028 -0.00294 -0.00230 -0.00069 A2 -0.00312 0.00566 -0.00267 -0.00514 -0.00270 A3 0.01576 -0.01539 0.00809 0.04502 -0.08568 A4 -0.01954 0.00392 -0.00296 -0.00468 0.00286 A5 0.00200 -0.00249 -0.00190 -0.00422 -0.00066 A6 0.00125 0.00115 0.00044 -0.00110 -0.00011 A7 0.03346 0.03437 0.78984 -0.06973 0.05395 A8 -0.00032 0.00039 -0.75268 0.39304 -0.24244 A9 0.03577 0.03411 0.04018 0.34343 -0.08708 A10 0.00047 0.00150 0.00136 0.03474 -0.04178 A11 0.00808 0.00782 0.00423 0.05281 0.11682 A12 0.00013 0.00035 -0.00084 0.00058 0.03922 A13 -0.00085 -0.00081 -0.00198 -0.00380 -0.00449 A14 -0.00070 -0.00110 -0.00207 -0.00593 -0.00549 D1 0.00284 0.00087 0.00058 -0.01486 0.00366 D2 -0.00083 -0.00137 -0.00097 0.01864 0.00565 D3 0.01098 0.00123 0.00478 -0.03844 0.01706 D4 -0.00876 -0.00127 -0.00436 0.01864 -0.00743 D5 -0.00089 0.00612 -0.00029 -0.00154 -0.00046 D6 0.00121 0.00310 -0.02972 0.01312 0.05754 D7 0.01447 0.01535 0.04526 0.14586 -0.20502 D8 -0.00066 0.00028 -0.00211 -0.00050 -0.03996 D9 -0.00135 -0.00101 -0.00242 -0.00484 0.03509 D10 0.01606 0.01797 0.02605 0.12495 -0.03792 D11 0.00017 0.00023 0.00832 -0.00774 0.00159 D12 0.00098 0.00069 0.00010 -0.01396 -0.03783 D13 -0.00245 -0.00153 -0.00253 0.03348 0.00953 B11 B12 B13 B14 B15 B11 0.39304 B12 0.00857 0.48007 B13 0.00155 0.00229 0.38657 B14 -0.00156 0.00423 0.00175 0.39218 B15 0.00047 0.00329 0.00102 0.00392 0.39230 A1 0.00301 0.01453 -0.00270 0.00027 0.00053 A2 0.00259 0.00541 -0.00252 0.00012 0.00107 A3 -0.02113 -0.01233 0.01388 0.00068 0.00191 A4 0.00379 -0.00356 -0.00251 0.00018 0.00025 A5 0.00108 -0.00086 -0.00076 -0.00007 0.00038 A6 0.00011 -0.00116 -0.00012 -0.00032 0.00050 A7 -0.05727 -0.03741 0.05644 0.01004 -0.02030 A8 -0.03569 0.16248 0.00255 -0.00948 0.02467 A9 -0.09294 0.20068 0.05729 0.00246 0.00446 A10 -0.01465 0.01812 -0.00160 0.00015 -0.00211 A11 -0.02383 0.10047 -0.00986 0.01165 -0.00860 A12 0.00393 -0.03855 0.00184 0.00134 -0.00442 A13 0.00172 0.04071 -0.00338 0.00246 -0.01744 A14 0.00370 0.04513 0.00395 -0.01825 0.00266 D1 -0.00464 0.03736 0.00264 -0.00079 0.00022 D2 0.00219 0.02350 -0.00104 -0.00021 -0.00001 D3 -0.00085 -0.01419 -0.00010 -0.00013 -0.00042 D4 0.00204 0.00983 -0.00129 0.00036 0.00071 D5 0.00116 -0.00067 -0.00016 0.00004 0.00093 D6 -0.04192 0.01856 0.00008 0.00340 -0.00135 D7 -0.00408 0.07431 0.03165 -0.00478 0.00279 D8 -0.01811 0.05178 -0.00777 -0.00100 -0.00195 D9 0.00068 -0.00148 0.00286 -0.00042 0.00173 D10 -0.04308 0.15516 0.03557 -0.00035 0.00142 D11 -0.00086 -0.00976 -0.00586 0.00081 -0.00200 D12 -0.00464 0.00475 0.00212 0.00765 0.00968 D13 0.00499 -0.01576 -0.00490 -0.01030 -0.01174 A1 A2 A3 A4 A5 A1 0.25925 A2 0.11707 0.28544 A3 -0.05872 -0.02192 0.65043 A4 -0.00149 0.00026 -0.02005 0.26430 A5 -0.00554 -0.00510 0.03475 0.09137 0.26282 A6 0.00455 0.02307 0.13905 -0.02207 0.00606 A7 -0.00486 -0.01024 0.07126 -0.00330 0.00292 A8 -0.05348 -0.03348 0.15844 0.03362 0.01402 A9 -0.03065 -0.05092 -0.04614 0.02127 -0.00166 A10 -0.00180 -0.00255 -0.00894 -0.00322 0.00272 A11 -0.00276 0.00845 -0.00826 0.00055 -0.00275 A12 -0.00002 0.00063 0.00307 -0.00092 0.00060 A13 -0.00228 -0.00292 -0.00825 -0.00008 0.00014 A14 0.00028 0.00061 0.00529 -0.00005 -0.00014 D1 -0.02539 -0.05852 -0.09668 -0.00156 0.00142 D2 0.03616 -0.03147 -0.11321 -0.00231 -0.00094 D3 0.00196 0.00232 0.00237 -0.01397 -0.05149 D4 -0.00396 -0.00107 -0.00913 0.05033 0.01892 D5 0.00481 -0.01077 -0.03117 -0.00457 0.00413 D6 0.00025 -0.00041 -0.00699 -0.00091 0.00391 D7 -0.01621 -0.05906 -0.01971 -0.00904 0.02171 D8 0.01538 -0.04294 -0.24209 0.00313 0.00145 D9 -0.00019 -0.00026 -0.00067 -0.00041 0.00012 D10 -0.00892 -0.04317 -0.19071 0.00473 0.00016 D11 0.00017 0.00111 0.00242 0.00095 0.00021 D12 -0.00263 -0.00028 -0.01398 0.00043 0.00018 D13 0.00218 -0.00268 -0.02219 -0.00073 0.00026 A6 A7 A8 A9 A10 A6 0.29826 A7 -0.00250 7.13228 A8 0.00399 -6.75278 7.39339 A9 -0.00186 0.30564 0.15496 0.94060 A10 -0.00117 -0.02280 -0.01406 0.00253 0.19526 A11 -0.00382 0.12152 -0.16147 0.20844 -0.00721 A12 0.00034 0.00005 0.00048 -0.00736 -0.00644 A13 0.00070 0.00772 -0.03198 -0.05650 -0.00050 A14 -0.00076 -0.00848 -0.03688 -0.03787 -0.00196 D1 -0.00062 0.01366 -0.19096 -0.08472 -0.00260 D2 0.00105 -0.00553 -0.03898 0.07924 0.00084 D3 -0.00879 -0.01137 0.09770 0.03134 -0.00725 D4 -0.00456 0.00051 -0.07405 -0.01430 -0.00695 D5 -0.02715 -0.00074 -0.00143 -0.00169 0.00013 D6 -0.00060 -0.11645 0.11777 -0.09302 0.06636 D7 0.00196 0.33540 -0.05041 0.28231 -0.06976 D8 0.00463 0.14828 -0.18993 -0.04213 0.04835 D9 0.00019 -0.11590 0.13169 -0.03009 -0.00482 D10 0.00162 0.17474 0.04542 0.28769 -0.03132 D11 -0.00030 -0.02139 0.02262 -0.00307 -0.02616 D12 0.00058 0.00702 -0.08730 -0.17261 -0.00149 D13 0.00105 -0.01629 0.17477 0.13033 0.00681 A11 A12 A13 A14 D1 A11 0.65223 A12 0.14174 0.29830 A13 -0.00266 0.00591 0.26198 A14 -0.01593 -0.02231 0.09043 0.26332 D1 -0.01707 -0.00083 -0.00005 0.00004 0.15284 D2 -0.03769 -0.00171 0.00196 -0.00172 0.10834 D3 0.00776 -0.00076 0.00131 0.00239 0.00167 D4 -0.00332 -0.00078 -0.00188 -0.00210 -0.00187 D5 -0.00166 0.00031 -0.00010 -0.00079 0.01698 D6 0.04392 -0.00779 0.01083 0.00243 -0.00015 D7 -0.23894 0.00640 -0.01443 -0.04224 -0.03598 D8 -0.21763 -0.02831 0.02848 -0.04094 0.05907 D9 -0.00179 0.01781 0.00016 0.00107 0.00023 D10 -0.06148 -0.03131 -0.00165 -0.05645 -0.02010 D11 0.03136 0.02716 -0.00400 0.00464 -0.00026 D12 -0.10395 0.00463 -0.02021 -0.05181 -0.00413 D13 -0.00329 0.00864 0.05243 0.01504 0.00634 D2 D3 D4 D5 D6 D2 0.22491 D3 -0.00435 0.15170 D4 -0.00140 -0.03156 0.13621 D5 0.03696 -0.01956 -0.01554 0.09907 D6 0.00126 0.00038 -0.00219 0.00015 0.88584 D7 0.16814 -0.07388 -0.07339 -0.00476 -0.89211 D8 0.18366 -0.00907 0.00524 -0.00273 0.25396 D9 -0.00004 0.00062 -0.00315 -0.00101 0.22437 D10 0.09630 0.01652 -0.01049 -0.00244 0.00626 D11 0.00009 -0.00051 -0.00002 -0.00177 0.00248 D12 0.00151 0.00248 -0.00168 -0.00006 -0.00458 D13 0.01282 -0.00297 0.00174 -0.00050 0.00181 D7 D8 D9 D10 D11 D7 1.58440 D8 0.17168 0.94074 D9 -0.22184 -0.14018 0.26465 D10 0.27722 0.42127 0.00553 0.63013 D11 0.00119 -0.00016 0.00328 -0.05851 0.09907 D12 -0.01716 0.05446 -0.00217 -0.02266 -0.01561 D13 0.11650 0.12790 0.00109 0.22104 -0.01939 D12 D13 D12 0.13755 D13 -0.03307 0.15339 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 143.83336 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 52 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04552 -0.00001 0.00000 -0.00001 -0.00001 2.04551 B2 2.04529 0.00001 -0.00001 0.00003 0.00002 2.04531 B3 2.81205 0.00000 0.00000 0.00000 0.00001 2.81206 B4 2.50009 -0.00001 0.00000 -0.00002 -0.00001 2.50008 B5 2.02275 0.00000 0.00001 0.00000 0.00000 2.02275 B6 2.02977 -0.00001 -0.00001 0.00001 -0.00001 2.02976 B7 2.03259 0.00000 -0.00001 0.00001 -0.00001 2.03258 B8 5.19890 0.00000 -0.00004 0.00004 0.00000 5.19891 B9 4.53431 -0.00002 -0.00002 -0.00001 -0.00003 4.53429 B10 2.50009 -0.00001 0.00000 -0.00001 -0.00001 2.50009 B11 2.02305 0.00001 0.00003 -0.00002 0.00001 2.02306 B12 2.81205 0.00001 0.00000 0.00000 0.00000 2.81205 B13 2.03248 -0.00001 -0.00002 0.00001 -0.00001 2.03248 B14 2.04546 0.00000 0.00000 -0.00001 -0.00001 2.04546 B15 2.04547 0.00001 0.00000 0.00001 0.00001 2.04548 A1 1.90347 0.00000 0.00000 0.00000 0.00000 1.90347 A2 1.95904 0.00000 0.00000 0.00000 0.00000 1.95904 A3 2.11769 -0.00001 0.00000 0.00000 0.00000 2.11768 A4 2.12871 0.00001 0.00000 0.00001 0.00001 2.12873 A5 2.13154 0.00001 0.00000 0.00001 0.00001 2.13155 A6 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 A7 2.04433 -0.00004 0.00000 -0.00001 -0.00001 2.04432 A8 1.64681 0.00002 0.00000 0.00000 0.00001 1.64682 A9 1.64673 -0.00001 0.00000 0.00000 0.00001 1.64674 A10 1.44408 0.00000 0.00000 0.00000 0.00000 1.44408 A11 2.11783 0.00000 0.00000 0.00000 0.00000 2.11783 A12 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A13 1.97039 0.00000 0.00000 0.00000 0.00000 1.97039 A14 1.95910 0.00000 0.00000 0.00000 0.00000 1.95910 D1 2.19729 -0.00002 0.00000 -0.00003 -0.00004 2.19725 D2 0.74868 0.00001 0.00001 0.00002 0.00003 0.74870 D3 -0.32426 0.00000 0.00000 -0.00001 -0.00002 -0.32428 D4 2.91548 -0.00001 -0.00001 -0.00001 -0.00001 2.91546 D5 2.86536 0.00000 -0.00001 -0.00001 -0.00001 2.86534 D6 1.13695 0.00000 0.00000 0.00000 -0.00001 1.13694 D7 1.14448 0.00000 0.00000 0.00000 -0.00001 1.14447 D8 -0.97410 0.00000 0.00000 0.00000 0.00000 -0.97410 D9 1.15026 0.00000 0.00000 0.00001 0.00001 1.15027 D10 1.14440 -0.00001 0.00000 -0.00001 -0.00001 1.14439 D11 -1.71367 0.00000 0.00000 0.00000 0.00000 -1.71366 D12 -3.37399 -0.00001 0.00000 -0.00001 -0.00001 -3.37400 D13 0.74881 0.00002 0.00001 0.00003 0.00004 0.74885 Item Value Threshold Pt 24 Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in energy=-1.386062D-09 Optimization completed. -- Optimized point # 24 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0824 -DE/DX = -0.0005 ! ! B2 1.0823 -DE/DX = -0.0002 ! ! B3 1.4881 -DE/DX = 0.007 ! ! B4 1.323 -DE/DX = -0.0013 ! ! B5 1.0704 -DE/DX = -0.0005 ! ! B6 1.0741 -DE/DX = 0.0004 ! ! B7 1.0756 -DE/DX = 0.0002 ! ! B8 2.7511 -DE/DX = 0.0033 ! ! B9 2.3994 -DE/DX = 0.0087 ! ! B10 1.323 -DE/DX = -0.0013 ! ! B11 1.0706 -DE/DX = -0.0006 ! ! B12 1.4881 -DE/DX = 0.007 ! ! B13 1.0755 -DE/DX = 0.0002 ! ! B14 1.0824 -DE/DX = -0.0005 ! ! B15 1.0824 -DE/DX = -0.0003 ! ! A1 109.0607 -DE/DX = 0.0003 ! ! A2 112.2447 -DE/DX = 0.0002 ! ! A3 121.3342 -DE/DX = -0.0192 ! ! A4 121.9671 -DE/DX = 0.0005 ! ! A5 122.1288 -DE/DX = -0.0015 ! ! A6 117.0256 -DE/DX = -0.0003 ! ! A7 117.1311 -DE/DX = -0.007 ! ! A8 94.3557 -DE/DX = -0.0791 ! ! A9 94.3511 -DE/DX = -0.0818 ! ! A10 82.7396 -DE/DX = 0.0006 ! ! A11 121.3426 -DE/DX = -0.0187 ! ! A12 119.713 -DE/DX = 0.0007 ! ! A13 112.895 -DE/DX = 0.0011 ! ! A14 112.248 -DE/DX = 0.0004 ! ! D1 125.8934 -DE/DX = 0.0014 ! ! D2 42.8975 -DE/DX = -0.0002 ! ! D3 -18.5799 -DE/DX = -0.0005 ! ! D4 167.0438 -DE/DX = 0.006 ! ! D5 164.1722 -DE/DX = 0.0014 ! ! D6 65.142 -DE/DX = -0.0004 ! ! D7 65.5734 -DE/DX = -0.0507 ! ! D8 -55.8118 -DE/DX = 0.0026 ! ! D9 65.9054 -DE/DX = 0.0004 ! ! D10 65.5689 -DE/DX = -0.0444 ! ! D11 -98.1856 -DE/DX = -0.0012 ! ! D12 -193.3157 -DE/DX = 0.0009 ! ! D13 42.9058 -DE/DX = -0.0011 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.92521 NET REACTION COORDINATE UP TO THIS POINT = 2.39685 # OF POINTS ALONG THE PATH = 24 # 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 H 1 1.082481( 1) 3 3 H 1 1.082718( 2) 2 108.934( 16) 4 4 C 1 1.490306( 3) 3 112.075( 17) 2 125.454( 30) 0 5 5 C 4 1.322131( 4) 1 121.414( 18) 3 42.830( 31) 0 6 6 H 5 1.070276( 5) 4 121.980( 19) 1 -17.902( 32) 0 7 7 H 5 1.074340( 6) 4 122.161( 20) 1 167.073( 33) 0 8 8 H 4 1.075854( 7) 1 117.007( 21) 5 164.540( 34) 0 9 9 H 5 2.770602( 8) 4 116.600( 22) 1 65.129( 35) 0 10 10 C 5 2.416165( 9) 4 93.997( 23) 1 65.555( 36) 0 11 11 C 10 1.322137( 10) 5 93.992( 24) 4 -55.816( 37) 0 12 12 H 10 1.069977( 11) 5 82.337( 25) 4 65.943( 38) 0 13 13 C 11 1.490296( 12) 10 121.421( 26) 5 65.551( 39) 0 14 14 H 11 1.075967( 13) 10 119.744( 27) 5 -98.575( 40) 0 15 15 H 13 1.082537( 14) 11 112.732( 28) 10 -193.820( 41) 0 16 16 H 13 1.082540( 15) 11 112.081( 29) 10 42.841( 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 1 0 0.000000 0.000000 1.082481 3 1 0 1.024135 0.000000 -0.351322 4 6 0 -0.789729 1.124974 -0.575999 5 6 0 -0.690851 1.453541 -1.852830 6 1 0 0.134374 1.138192 -2.457022 7 1 0 -1.389875 2.116290 -2.328577 8 1 0 -1.618063 1.488789 0.006207 9 1 0 -1.570455 -0.425494 -3.689064 10 6 0 -1.640735 -0.625539 -2.635772 11 6 0 -0.755866 -1.375665 -2.001450 12 1 0 -2.513724 -0.244381 -2.148474 13 6 0 -0.696340 -1.416075 -0.512892 14 1 0 0.092536 -1.766995 -2.535096 15 1 0 -0.097641 -2.237443 -0.140330 16 1 0 -1.681584 -1.469285 -0.067522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082481 0.000000 3 H 1.082718 1.762000 0.000000 4 C 1.490306 2.154018 2.146193 0.000000 5 C 2.454187 3.347553 2.703421 1.322131 0.000000 6 H 2.711180 3.720433 2.553650 2.095803 1.070276 7 H 3.439871 4.248030 3.770367 2.101051 1.074340 8 H 2.198786 2.448058 3.053773 1.075854 2.077735 9 H 4.031944 5.041331 4.248937 3.564360 2.770602 10 C 3.167113 4.112021 3.565325 2.833932 2.416165 11 C 2.543539 3.460408 2.789942 2.878585 2.833853 12 H 3.315791 4.100927 3.975666 2.705544 2.508628 13 C 1.659282 2.243964 2.234146 2.543548 3.167044 14 H 3.091529 4.027121 2.959564 3.602768 3.383938 15 H 2.243964 2.551656 2.511782 3.460439 4.111924 16 H 2.234073 2.511779 3.091966 2.790006 3.565359 6 7 8 9 10 6 H 0.000000 7 H 1.815630 0.000000 8 H 3.043264 2.428383 0.000000 9 H 2.620970 2.888633 4.161944 0.000000 10 C 2.508727 2.770366 3.383926 1.074422 0.000000 11 C 2.705467 3.564090 3.602662 2.101053 1.322137 12 H 3.003188 2.620733 2.906672 1.815483 1.069977 13 C 3.315722 4.031788 3.091484 3.439971 2.454272 14 H 2.906537 4.161743 4.470403 2.428334 2.077808 15 H 4.100708 5.041159 4.027153 4.248041 3.347627 16 H 3.975720 4.248978 2.959674 3.770599 2.703605 11 12 13 14 15 11 C 0.000000 12 H 2.095587 0.000000 13 C 1.490296 2.711251 0.000000 14 H 1.075967 3.043095 2.198814 0.000000 15 H 2.153994 3.720537 1.082537 2.447937 0.000000 16 H 2.146112 2.554057 1.082540 3.053696 1.761886 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.9342 H2-C1-C4=112.7367 H3-C1-C4=112.0754 C1-C4-C5=121.414 C4-C5-H6=121.9797 C4-C5-H7=122.161 H6-C5-H7=115.6872 C1-C4-H8=117.0074 C5-C4-H8=119.7461 C4-C5-H9=116.6002 H6-C5-H9= 70.781 H7-C5-H9= 85.315 C4-C5-C10= 93.9965 H6-C5-C10= 82.3373 H7-C5-C10= 97.5583 H9-C5-C10= 22.6073 C5-C10-C11= 93.9924 C5-C10-H12= 82.3367 C11-C10-H12=121.9828 C10-C11-C13=121.4213 C10-C11-H14=119.7436 C13-C11-H14=117.0028 C11-C13-H15=112.7319 C11-C13-H16=112.0807 H15-C13-H16=108.9329 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 0.798615 1.227605 0.226101 2 1 0 1.263015 2.114928 -0.184700 3 1 0 0.826302 1.284917 1.306947 4 6 0 1.411040 -0.031708 -0.283879 5 6 0 1.171710 -1.197141 0.292764 6 1 0 0.776754 -1.268157 1.284962 7 1 0 1.433257 -2.129671 -0.172196 8 1 0 1.838980 -0.002203 -1.270520 9 1 0 -1.434756 -2.128841 0.172338 10 6 0 -1.172430 -1.196513 -0.292777 11 6 0 -1.411017 -0.030880 0.283785 12 1 0 -0.777615 -1.267892 -1.284682 13 6 0 -0.797853 1.228090 -0.226122 14 1 0 -1.839016 -0.001074 1.270514 15 1 0 -1.261734 2.115657 0.184883 16 1 0 -0.825578 1.285619 -1.306776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5669781 3.9426532 2.4279993 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 231.2841630784 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) = -231.658694293 A.U. after 13 cycles Convg = 0.2020D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005747964 -0.014614119 -0.005706435 2 1 -0.000113894 -0.000672321 -0.000378802 3 1 -0.000495599 -0.000519259 -0.000252407 4 6 -0.001497045 0.000067137 0.000391682 5 6 0.009490841 0.024151830 0.009480859 6 1 -0.000175132 0.000564108 0.000125548 7 1 0.001497957 0.003001892 0.001406989 8 1 0.000516468 0.000381818 0.000476585 9 1 -0.001321375 -0.003253500 -0.000905286 10 6 -0.009436857 -0.024050120 -0.009963308 11 6 0.001420452 0.000097933 -0.000797821 12 1 -0.000154388 -0.000277579 -0.000377827 13 6 0.005981602 0.014454462 0.005916156 14 1 -0.000320606 -0.000711613 0.000198122 15 1 0.000067049 0.000734836 0.000304623 16 1 0.000288494 0.000644494 0.000081323 ------------------------------------------------------------------- Cartesian Forces: Max 0.024151830 RMS 0.006652953 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000379( 1) 3 H 1 -0.000387( 2) 2 0.000233( 16) 4 C 1 0.006113( 3) 3 0.000163( 17) 2 0.001301( 30) 0 5 C 4 -0.000917( 4) 1 -0.017647( 18) 3 -0.000284( 31) 0 6 H 5 -0.000372( 5) 4 0.000484( 19) 1 -0.000705( 32) 0 7 H 5 0.000254( 6) 4 -0.001525( 20) 1 0.006102( 33) 0 8 H 4 -0.000011( 7) 1 -0.000376( 21) 5 0.001409( 34) 0 9 H 5 0.003226( 8) 4 -0.008652( 22) 1 -0.000530( 35) 0 10 C 5 0.010187( 9) 4 -0.068905( 23) 1 -0.046057( 36) 0 11 C 10 -0.000922( 10) 5 -0.072993( 24) 4 0.002838( 37) 0 12 H 10 -0.000145( 11) 5 0.000821( 25) 4 0.000481( 38) 0 13 C 11 0.006119( 12) 10 -0.017123( 26) 5 -0.039955( 39) 0 14 H 11 -0.000092( 13) 10 0.000773( 27) 5 -0.001243( 40) 0 15 H 13 -0.000416( 14) 11 0.000993( 28) 10 0.000903( 41) 0 16 H 13 -0.000261( 15) 11 0.000383( 29) 10 -0.001202( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.072992724 RMS 0.018723244 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39145 B2 0.00473 0.39257 B3 0.00491 0.00175 0.48047 B4 -0.00064 0.00608 0.09414 0.50952 B5 -0.00014 0.00101 0.00258 0.00462 0.39481 B6 0.00101 -0.00123 -0.00142 0.00714 0.00336 B7 0.00180 -0.00155 0.00465 0.00914 0.00035 B8 0.00020 -0.00167 0.00312 -0.00132 0.00415 B9 0.00102 0.00325 -0.01012 0.03293 -0.00514 B10 -0.00310 0.00661 0.02691 -0.08624 -0.00017 B11 -0.00271 0.00371 0.00670 -0.00946 -0.00094 B12 -0.00066 -0.00253 -0.07149 0.02693 0.00212 B13 0.00138 -0.00198 -0.00327 0.00542 0.00132 B14 -0.00021 0.00166 -0.00142 -0.00135 0.00012 B15 0.00165 -0.00109 -0.00098 0.00366 -0.00112 A1 0.00313 0.02017 -0.02928 -0.02172 -0.00049 A2 -0.01752 0.01918 0.01323 -0.01384 0.00220 A3 0.00750 0.00326 0.13820 0.07953 -0.01103 A4 -0.00001 0.00100 -0.00621 0.04472 0.00244 A5 0.00189 -0.00034 0.00720 0.04115 -0.01801 A6 -0.00165 0.00490 0.04010 -0.03784 -0.00432 A7 0.00688 0.00152 -0.03628 0.01219 -0.02934 A8 -0.01401 0.03530 0.22481 -0.05235 0.01277 A9 -0.00931 0.03659 0.13884 -0.20475 -0.02009 A10 0.00016 0.00020 0.01567 -0.01964 -0.00057 A11 -0.00143 0.00844 -0.01054 -0.08674 -0.00319 A12 0.00016 0.00016 0.00100 -0.00040 0.00026 A13 -0.00028 -0.00055 0.01177 0.00028 0.00045 A14 -0.00010 0.00016 0.00312 -0.00319 0.00035 D1 0.00732 0.00124 0.02314 -0.03566 -0.00182 D2 -0.00223 -0.00329 -0.01143 -0.02836 -0.00258 D3 -0.00003 0.00159 -0.01554 0.02603 0.01178 D4 0.00010 0.00078 0.01126 -0.01580 -0.00888 D5 -0.00031 0.00034 -0.00237 0.01002 0.00192 D6 0.00061 0.00028 0.00316 -0.00541 -0.00244 D7 -0.00504 0.01326 0.14649 -0.04115 -0.01185 D8 -0.00236 -0.00190 0.04177 -0.03825 -0.00475 D9 0.00058 -0.00111 -0.00006 -0.00132 0.00105 D10 -0.00550 0.01804 0.08818 -0.13797 -0.01032 D11 0.00002 -0.00081 0.00100 0.00020 -0.00108 D12 -0.00100 0.00115 0.03653 0.00346 -0.00040 D13 0.00108 -0.00210 -0.01279 0.00248 0.00087 B6 B7 B8 B9 B10 B6 0.39269 B7 0.00070 0.38784 B8 -0.00246 -0.00465 0.14382 B9 0.00706 0.00769 -0.04952 0.18449 B10 0.00307 0.00289 -0.00774 0.04254 0.51120 B11 0.00107 0.00134 0.00630 -0.01165 -0.00503 B12 -0.00267 -0.00223 0.00275 -0.00994 0.09372 B13 -0.00072 -0.00144 -0.00600 0.01147 0.01215 B14 0.00045 0.00018 -0.00099 0.00263 0.00071 B15 0.00044 0.00148 0.00626 -0.00590 0.00357 A1 -0.00262 0.00028 -0.00294 -0.00230 -0.00069 A2 -0.00312 0.00566 -0.00267 -0.00514 -0.00270 A3 0.01576 -0.01539 0.00809 0.04502 -0.08568 A4 -0.01954 0.00392 -0.00296 -0.00468 0.00286 A5 0.00200 -0.00249 -0.00190 -0.00422 -0.00066 A6 0.00125 0.00115 0.00044 -0.00110 -0.00011 A7 0.03346 0.03437 0.78984 -0.06973 0.05395 A8 -0.00032 0.00039 -0.75268 0.39304 -0.24244 A9 0.03577 0.03411 0.04018 0.34343 -0.08708 A10 0.00047 0.00150 0.00136 0.03474 -0.04178 A11 0.00808 0.00782 0.00423 0.05281 0.11682 A12 0.00013 0.00035 -0.00084 0.00058 0.03922 A13 -0.00085 -0.00081 -0.00198 -0.00380 -0.00449 A14 -0.00070 -0.00110 -0.00207 -0.00593 -0.00549 D1 0.00284 0.00087 0.00058 -0.01486 0.00366 D2 -0.00083 -0.00137 -0.00097 0.01864 0.00565 D3 0.01098 0.00123 0.00478 -0.03844 0.01706 D4 -0.00876 -0.00127 -0.00436 0.01864 -0.00743 D5 -0.00089 0.00612 -0.00029 -0.00154 -0.00046 D6 0.00121 0.00310 -0.02972 0.01312 0.05754 D7 0.01447 0.01535 0.04526 0.14586 -0.20502 D8 -0.00066 0.00028 -0.00211 -0.00050 -0.03996 D9 -0.00135 -0.00101 -0.00242 -0.00484 0.03509 D10 0.01606 0.01797 0.02605 0.12495 -0.03792 D11 0.00017 0.00023 0.00832 -0.00774 0.00159 D12 0.00098 0.00069 0.00010 -0.01396 -0.03783 D13 -0.00245 -0.00153 -0.00253 0.03348 0.00953 B11 B12 B13 B14 B15 B11 0.39304 B12 0.00857 0.48007 B13 0.00155 0.00229 0.38657 B14 -0.00156 0.00423 0.00175 0.39218 B15 0.00047 0.00329 0.00102 0.00392 0.39230 A1 0.00301 0.01453 -0.00270 0.00027 0.00053 A2 0.00259 0.00541 -0.00252 0.00012 0.00107 A3 -0.02113 -0.01233 0.01388 0.00068 0.00191 A4 0.00379 -0.00356 -0.00251 0.00018 0.00025 A5 0.00108 -0.00086 -0.00076 -0.00007 0.00038 A6 0.00011 -0.00116 -0.00012 -0.00032 0.00050 A7 -0.05727 -0.03741 0.05644 0.01004 -0.02030 A8 -0.03569 0.16248 0.00255 -0.00948 0.02467 A9 -0.09294 0.20068 0.05729 0.00246 0.00446 A10 -0.01465 0.01812 -0.00160 0.00015 -0.00211 A11 -0.02383 0.10047 -0.00986 0.01165 -0.00860 A12 0.00393 -0.03855 0.00184 0.00134 -0.00442 A13 0.00172 0.04071 -0.00338 0.00246 -0.01744 A14 0.00370 0.04513 0.00395 -0.01825 0.00266 D1 -0.00464 0.03736 0.00264 -0.00079 0.00022 D2 0.00219 0.02350 -0.00104 -0.00021 -0.00001 D3 -0.00085 -0.01419 -0.00010 -0.00013 -0.00042 D4 0.00204 0.00983 -0.00129 0.00036 0.00071 D5 0.00116 -0.00067 -0.00016 0.00004 0.00093 D6 -0.04192 0.01856 0.00008 0.00340 -0.00135 D7 -0.00408 0.07431 0.03165 -0.00478 0.00279 D8 -0.01811 0.05178 -0.00777 -0.00100 -0.00195 D9 0.00068 -0.00148 0.00286 -0.00042 0.00173 D10 -0.04308 0.15516 0.03557 -0.00035 0.00142 D11 -0.00086 -0.00976 -0.00586 0.00081 -0.00200 D12 -0.00464 0.00475 0.00212 0.00765 0.00968 D13 0.00499 -0.01576 -0.00490 -0.01030 -0.01174 A1 A2 A3 A4 A5 A1 0.25925 A2 0.11707 0.28544 A3 -0.05872 -0.02192 0.65043 A4 -0.00149 0.00026 -0.02005 0.26430 A5 -0.00554 -0.00510 0.03475 0.09137 0.26282 A6 0.00455 0.02307 0.13905 -0.02207 0.00606 A7 -0.00486 -0.01024 0.07126 -0.00330 0.00292 A8 -0.05348 -0.03348 0.15844 0.03362 0.01402 A9 -0.03065 -0.05092 -0.04614 0.02127 -0.00166 A10 -0.00180 -0.00255 -0.00894 -0.00322 0.00272 A11 -0.00276 0.00845 -0.00826 0.00055 -0.00275 A12 -0.00002 0.00063 0.00307 -0.00092 0.00060 A13 -0.00228 -0.00292 -0.00825 -0.00008 0.00014 A14 0.00028 0.00061 0.00529 -0.00005 -0.00014 D1 -0.02539 -0.05852 -0.09668 -0.00156 0.00142 D2 0.03616 -0.03147 -0.11321 -0.00231 -0.00094 D3 0.00196 0.00232 0.00237 -0.01397 -0.05149 D4 -0.00396 -0.00107 -0.00913 0.05033 0.01892 D5 0.00481 -0.01077 -0.03117 -0.00457 0.00413 D6 0.00025 -0.00041 -0.00699 -0.00091 0.00391 D7 -0.01621 -0.05906 -0.01971 -0.00904 0.02171 D8 0.01538 -0.04294 -0.24209 0.00313 0.00145 D9 -0.00019 -0.00026 -0.00067 -0.00041 0.00012 D10 -0.00892 -0.04317 -0.19071 0.00473 0.00016 D11 0.00017 0.00111 0.00242 0.00095 0.00021 D12 -0.00263 -0.00028 -0.01398 0.00043 0.00018 D13 0.00218 -0.00268 -0.02219 -0.00073 0.00026 A6 A7 A8 A9 A10 A6 0.29826 A7 -0.00250 7.13228 A8 0.00399 -6.75278 7.39339 A9 -0.00186 0.30564 0.15496 0.94060 A10 -0.00117 -0.02280 -0.01406 0.00253 0.19526 A11 -0.00382 0.12152 -0.16147 0.20844 -0.00721 A12 0.00034 0.00005 0.00048 -0.00736 -0.00644 A13 0.00070 0.00772 -0.03198 -0.05650 -0.00050 A14 -0.00076 -0.00848 -0.03688 -0.03787 -0.00196 D1 -0.00062 0.01366 -0.19096 -0.08472 -0.00260 D2 0.00105 -0.00553 -0.03898 0.07924 0.00084 D3 -0.00879 -0.01137 0.09770 0.03134 -0.00725 D4 -0.00456 0.00051 -0.07405 -0.01430 -0.00695 D5 -0.02715 -0.00074 -0.00143 -0.00169 0.00013 D6 -0.00060 -0.11645 0.11777 -0.09302 0.06636 D7 0.00196 0.33540 -0.05041 0.28231 -0.06976 D8 0.00463 0.14828 -0.18993 -0.04213 0.04835 D9 0.00019 -0.11590 0.13169 -0.03009 -0.00482 D10 0.00162 0.17474 0.04542 0.28769 -0.03132 D11 -0.00030 -0.02139 0.02262 -0.00307 -0.02616 D12 0.00058 0.00702 -0.08730 -0.17261 -0.00149 D13 0.00105 -0.01629 0.17477 0.13033 0.00681 A11 A12 A13 A14 D1 A11 0.65223 A12 0.14174 0.29830 A13 -0.00266 0.00591 0.26198 A14 -0.01593 -0.02231 0.09043 0.26332 D1 -0.01707 -0.00083 -0.00005 0.00004 0.15284 D2 -0.03769 -0.00171 0.00196 -0.00172 0.10834 D3 0.00776 -0.00076 0.00131 0.00239 0.00167 D4 -0.00332 -0.00078 -0.00188 -0.00210 -0.00187 D5 -0.00166 0.00031 -0.00010 -0.00079 0.01698 D6 0.04392 -0.00779 0.01083 0.00243 -0.00015 D7 -0.23894 0.00640 -0.01443 -0.04224 -0.03598 D8 -0.21763 -0.02831 0.02848 -0.04094 0.05907 D9 -0.00179 0.01781 0.00016 0.00107 0.00023 D10 -0.06148 -0.03131 -0.00165 -0.05645 -0.02010 D11 0.03136 0.02716 -0.00400 0.00464 -0.00026 D12 -0.10395 0.00463 -0.02021 -0.05181 -0.00413 D13 -0.00329 0.00864 0.05243 0.01504 0.00634 D2 D3 D4 D5 D6 D2 0.22491 D3 -0.00435 0.15170 D4 -0.00140 -0.03156 0.13621 D5 0.03696 -0.01956 -0.01554 0.09907 D6 0.00126 0.00038 -0.00219 0.00015 0.88584 D7 0.16814 -0.07388 -0.07339 -0.00476 -0.89211 D8 0.18366 -0.00907 0.00524 -0.00273 0.25396 D9 -0.00004 0.00062 -0.00315 -0.00101 0.22437 D10 0.09630 0.01652 -0.01049 -0.00244 0.00626 D11 0.00009 -0.00051 -0.00002 -0.00177 0.00248 D12 0.00151 0.00248 -0.00168 -0.00006 -0.00458 D13 0.01282 -0.00297 0.00174 -0.00050 0.00181 D7 D8 D9 D10 D11 D7 1.58440 D8 0.17168 0.94074 D9 -0.22184 -0.14018 0.26465 D10 0.27722 0.42127 0.00553 0.63013 D11 0.00119 -0.00016 0.00328 -0.05851 0.09907 D12 -0.01716 0.05446 -0.00217 -0.02266 -0.01561 D13 0.11650 0.12790 0.00109 0.22104 -0.01939 D12 D13 D12 0.13755 D13 -0.03307 0.15339 ANGLE THETA= 143.46742 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 51 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04559 0.00008 0.00000 0.00012 0.00012 2.04572 B2 2.04604 -0.00018 0.00000 -0.00029 -0.00029 2.04575 B3 2.81627 -0.00015 0.00000 -0.00022 -0.00022 2.81605 B4 2.49847 0.00012 0.00000 0.00019 0.00019 2.49865 B5 2.02253 0.00009 0.00000 0.00013 0.00013 2.02266 B6 2.03021 -0.00018 0.00000 -0.00027 -0.00027 2.02994 B7 2.03307 -0.00019 0.00000 -0.00028 -0.00028 2.03279 B8 5.23568 0.00009 0.00000 0.00054 0.00054 5.23621 B9 4.56589 0.00027 0.00000 0.00027 0.00027 4.56616 B10 2.49848 0.00015 0.00000 0.00018 0.00018 2.49866 B11 2.02196 0.00045 0.00000 0.00066 0.00066 2.02263 B12 2.81625 -0.00014 0.00000 -0.00021 -0.00021 2.81604 B13 2.03328 -0.00032 0.00000 -0.00048 -0.00048 2.03281 B14 2.04570 0.00002 0.00000 0.00003 0.00003 2.04573 B15 2.04570 0.00002 0.00000 0.00001 0.00001 2.04571 A1 1.90126 0.00002 0.00000 0.00011 0.00011 1.90137 A2 1.95609 0.00005 0.00000 0.00017 0.00017 1.95626 A3 2.11907 0.00001 0.00000 0.00003 0.00003 2.11910 A4 2.12895 -0.00004 0.00000 -0.00010 -0.00010 2.12885 A5 2.13211 -0.00006 0.00000 -0.00009 -0.00009 2.13203 A6 2.04216 0.00000 0.00000 0.00004 0.00004 2.04221 A7 2.03506 -0.00032 0.00000 -0.00019 -0.00019 2.03486 A8 1.64055 0.00031 0.00000 -0.00003 -0.00003 1.64051 A9 1.64048 0.00019 0.00000 -0.00004 -0.00004 1.64044 A10 1.43705 0.00008 0.00000 0.00012 0.00012 1.43716 A11 2.11920 0.00006 0.00000 0.00004 0.00004 2.11924 A12 2.08992 -0.00001 0.00000 -0.00006 -0.00006 2.08986 A13 1.96754 0.00002 0.00000 0.00008 0.00008 1.96762 A14 1.95618 0.00006 0.00000 0.00015 0.00015 1.95632 D1 2.18959 0.00012 0.00000 0.00044 0.00044 2.19003 D2 0.74753 -0.00009 0.00000 -0.00035 -0.00035 0.74718 D3 -0.31244 -0.00006 0.00000 0.00002 0.00002 -0.31242 D4 2.91598 0.00024 0.00000 0.00048 0.00048 2.91646 D5 2.87177 0.00004 0.00000 0.00019 0.00019 2.87197 D6 1.13671 0.00002 0.00000 0.00010 0.00010 1.13681 D7 1.14415 0.00011 0.00000 0.00013 0.00013 1.14427 D8 -0.97417 0.00006 0.00000 0.00006 0.00006 -0.97411 D9 1.15093 0.00004 0.00000 0.00005 0.00005 1.15098 D10 1.14408 0.00014 0.00000 0.00012 0.00012 1.14420 D11 -1.72046 -0.00003 0.00000 -0.00009 -0.00009 -1.72055 D12 -3.38280 0.00007 0.00000 0.00013 0.00013 -3.38267 D13 0.74772 -0.00015 0.00000 -0.00039 -0.00039 0.74733 Item Value Threshold Pt 25 Converged? Maximum Force 0.000450 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.000665 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in energy=-2.207189D-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 H 1 1.082546( 1) 3 3 H 1 1.082564( 2) 2 108.940( 16) 4 4 C 1 1.490188( 3) 3 112.085( 17) 2 125.479( 30) 0 5 5 C 4 1.322231( 4) 1 121.416( 18) 3 42.810( 31) 0 6 6 H 5 1.070344( 5) 4 121.974( 19) 1 -17.901( 32) 0 7 7 H 5 1.074199( 6) 4 122.156( 20) 1 167.101( 33) 0 8 8 H 4 1.075705( 7) 1 117.010( 21) 5 164.552( 34) 0 9 9 H 5 2.770886( 8) 4 116.589( 22) 1 65.135( 35) 0 10 10 C 5 2.416307( 9) 4 93.995( 23) 1 65.562( 36) 0 11 11 C 10 1.322235( 10) 5 93.990( 24) 4 -55.813( 37) 0 12 12 H 10 1.070329( 11) 5 82.343( 25) 4 65.946( 38) 0 13 13 C 11 1.490183( 12) 10 121.424( 26) 5 65.558( 39) 0 14 14 H 11 1.075715( 13) 10 119.740( 27) 5 -98.580( 40) 0 15 15 H 13 1.082552( 14) 11 112.736( 28) 10 -193.813( 41) 0 16 16 H 13 1.082545( 15) 11 112.089( 29) 10 42.819( 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 1 0 0.000000 0.000000 1.082546 3 1 0 1.023950 0.000000 -0.351385 4 6 0 -0.790093 1.124457 -0.576202 5 6 0 -0.691295 1.452889 -1.853178 6 1 0 0.134169 1.137704 -2.457250 7 1 0 -1.390279 2.115537 -2.328808 8 1 0 -1.618390 1.488142 0.005861 9 1 0 -1.570507 -0.427225 -3.688924 10 6 0 -1.640627 -0.626735 -2.635785 11 6 0 -0.755488 -1.376502 -2.001210 12 1 0 -2.514092 -0.245701 -2.148470 13 6 0 -0.696067 -1.416710 -0.512755 14 1 0 0.092794 -1.767642 -2.534679 15 1 0 -0.097001 -2.237727 -0.139966 16 1 0 -1.681282 -1.469840 -0.067299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082546 0.000000 3 H 1.082564 1.761997 0.000000 4 C 1.490188 2.154088 2.146089 0.000000 5 C 2.454189 3.347723 2.703394 1.322231 0.000000 6 H 2.711171 3.720555 2.553576 2.095894 1.070344 7 H 3.439727 4.248024 3.770173 2.100973 1.074199 8 H 2.198588 2.448061 3.053548 1.075705 2.077685 9 H 4.032019 5.041423 4.248870 3.564520 2.770886 10 C 3.167304 4.112230 3.565284 2.834072 2.416307 11 C 2.543690 3.460502 2.789818 2.878653 2.833988 12 H 3.316165 4.101279 3.975881 2.705833 2.508982 13 C 1.659667 2.244229 2.234182 2.543698 3.167232 14 H 3.091564 4.027094 2.959457 3.602688 3.383942 15 H 2.244197 2.551738 2.511703 3.460486 4.112047 16 H 2.234204 2.511829 3.091831 2.789907 3.565359 6 7 8 9 10 6 H 0.000000 7 H 1.815653 0.000000 8 H 3.043220 2.428238 0.000000 9 H 2.621440 2.889297 4.162015 0.000000 10 C 2.508988 2.770734 3.384006 1.074162 0.000000 11 C 2.705678 3.564354 3.602655 2.100895 1.322235 12 H 3.003737 2.621244 2.906825 1.815572 1.070329 13 C 3.315929 4.031966 3.091571 3.439735 2.454284 14 H 2.906673 4.161847 4.470194 2.428079 2.077652 15 H 4.100827 5.041280 4.027156 4.247851 3.347713 16 H 3.975804 4.249004 2.959555 3.770343 2.703627 11 12 13 14 15 11 C 0.000000 12 H 2.095968 0.000000 13 C 1.490183 2.711465 0.000000 14 H 1.075715 3.043241 2.198552 0.000000 15 H 2.153960 3.720831 1.082552 2.447785 0.000000 16 H 2.146117 2.554087 1.082545 3.053522 1.762066 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.9405 H2-C1-C4=112.7471 H3-C1-C4=112.0852 C1-C4-C5=121.4157 C4-C5-H6=121.9741 C4-C5-H7=122.1561 H6-C5-H7=115.6957 C1-C4-H8=117.0098 C5-C4-H8=119.7447 C4-C5-H9=116.589 H6-C5-H9= 70.7919 H7-C5-H9= 85.3396 C4-C5-C10= 93.9946 H6-C5-C10= 82.3436 H7-C5-C10= 97.5772 H9-C5-C10= 22.5982 C5-C10-C11= 93.9902 C5-C10-H12= 82.3434 C11-C10-H12=121.9824 C10-C11-C13=121.4237 C10-C11-H14=119.7404 C13-C11-H14=117.0064 C11-C13-H15=112.7364 C11-C13-H16=112.089 H15-C13-H16=108.9478 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 -0.798817 1.227573 -0.226100 2 1 0 -1.263047 2.115043 0.184746 3 1 0 -0.826289 1.284878 -1.306797 4 6 0 -1.411055 -0.031663 0.283948 5 6 0 -1.171782 -1.197195 -0.292751 6 1 0 -0.776958 -1.268129 -1.285080 7 1 0 -1.433620 -2.129536 0.172099 8 1 0 -1.838942 -0.002171 1.270449 9 1 0 1.435084 -2.128609 -0.172250 10 6 0 1.172525 -1.196568 0.292709 11 6 0 1.411041 -0.030819 -0.283871 12 1 0 0.777747 -1.268015 1.285004 13 6 0 0.798050 1.228064 0.226129 14 1 0 1.838952 -0.001027 -1.270363 15 1 0 1.261763 2.115685 -0.184990 16 1 0 0.825540 1.285532 1.306797 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5669330 3.9421436 2.4278112 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 231.2781664103 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) = -231.658695387 A.U. after 13 cycles Convg = 0.2143D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005849124 -0.014740979 -0.005654243 2 1 -0.000116284 -0.000661384 -0.000429190 3 1 -0.000395119 -0.000502541 -0.000278982 4 6 -0.001413665 0.000092711 0.000226541 5 6 0.009587019 0.024048626 0.009616954 6 1 -0.000223126 0.000577432 0.000143873 7 1 0.001425620 0.003046090 0.001345678 8 1 0.000431282 0.000418200 0.000533502 9 1 -0.001303271 -0.003197750 -0.001086742 10 6 -0.009583062 -0.024060063 -0.009606638 11 6 0.001185153 0.000220916 -0.000784935 12 1 0.000068675 -0.000370205 -0.000493039 13 6 0.006016276 0.014547471 0.005981212 14 1 -0.000173288 -0.000777660 0.000108230 15 1 0.000043502 0.000740945 0.000305037 16 1 0.000299411 0.000618192 0.000072742 ------------------------------------------------------------------- Cartesian Forces: Max 0.024060063 RMS 0.006657545 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000429( 1) 3 H 1 -0.000283( 2) 2 0.000238( 16) 4 C 1 0.006169( 3) 3 0.000152( 17) 2 0.001280( 30) 0 5 C 4 -0.001038( 4) 1 -0.017732( 18) 3 -0.000261( 31) 0 6 H 5 -0.000423( 5) 4 0.000505( 19) 1 -0.000691( 32) 0 7 H 5 0.000356( 6) 4 -0.001500( 20) 1 0.006064( 33) 0 8 H 4 0.000098( 7) 1 -0.000374( 21) 5 0.001405( 34) 0 9 H 5 0.003303( 8) 4 -0.007733( 22) 1 -0.000525( 35) 0 10 C 5 0.010088( 9) 4 -0.070102( 23) 1 -0.046170( 36) 0 11 C 10 -0.001043( 10) 5 -0.073307( 24) 4 0.002911( 37) 0 12 H 10 -0.000412( 11) 5 0.000809( 25) 4 0.000470( 38) 0 13 C 11 0.006176( 12) 10 -0.017203( 26) 5 -0.040087( 39) 0 14 H 11 0.000092( 13) 10 0.000775( 27) 5 -0.001239( 40) 0 15 H 13 -0.000433( 14) 11 0.001006( 28) 10 0.000874( 41) 0 16 H 13 -0.000273( 15) 11 0.000377( 29) 10 -0.001151( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.073307369 RMS 0.018865294 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 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39145 B2 0.00473 0.39257 B3 0.00491 0.00175 0.48047 B4 -0.00064 0.00608 0.09414 0.50952 B5 -0.00014 0.00101 0.00258 0.00462 0.39481 B6 0.00101 -0.00123 -0.00142 0.00714 0.00336 B7 0.00180 -0.00155 0.00465 0.00914 0.00035 B8 0.00020 -0.00167 0.00312 -0.00132 0.00415 B9 0.00102 0.00325 -0.01012 0.03293 -0.00514 B10 -0.00310 0.00661 0.02691 -0.08624 -0.00017 B11 -0.00271 0.00371 0.00670 -0.00946 -0.00094 B12 -0.00066 -0.00253 -0.07149 0.02693 0.00212 B13 0.00138 -0.00198 -0.00327 0.00542 0.00132 B14 -0.00021 0.00166 -0.00142 -0.00135 0.00012 B15 0.00165 -0.00109 -0.00098 0.00366 -0.00112 A1 0.00313 0.02017 -0.02928 -0.02172 -0.00049 A2 -0.01752 0.01918 0.01323 -0.01384 0.00220 A3 0.00750 0.00326 0.13820 0.07953 -0.01103 A4 -0.00001 0.00100 -0.00621 0.04472 0.00244 A5 0.00189 -0.00034 0.00720 0.04115 -0.01801 A6 -0.00165 0.00490 0.04010 -0.03784 -0.00432 A7 0.00688 0.00152 -0.03628 0.01219 -0.02934 A8 -0.01401 0.03530 0.22481 -0.05235 0.01277 A9 -0.00931 0.03659 0.13884 -0.20475 -0.02009 A10 0.00016 0.00020 0.01567 -0.01964 -0.00057 A11 -0.00143 0.00844 -0.01054 -0.08674 -0.00319 A12 0.00016 0.00016 0.00100 -0.00040 0.00026 A13 -0.00028 -0.00055 0.01177 0.00028 0.00045 A14 -0.00010 0.00016 0.00312 -0.00319 0.00035 D1 0.00732 0.00124 0.02314 -0.03566 -0.00182 D2 -0.00223 -0.00329 -0.01143 -0.02836 -0.00258 D3 -0.00003 0.00159 -0.01554 0.02603 0.01178 D4 0.00010 0.00078 0.01126 -0.01580 -0.00888 D5 -0.00031 0.00034 -0.00237 0.01002 0.00192 D6 0.00061 0.00028 0.00316 -0.00541 -0.00244 D7 -0.00504 0.01326 0.14649 -0.04115 -0.01185 D8 -0.00236 -0.00190 0.04177 -0.03825 -0.00475 D9 0.00058 -0.00111 -0.00006 -0.00132 0.00105 D10 -0.00550 0.01804 0.08818 -0.13797 -0.01032 D11 0.00002 -0.00081 0.00100 0.00020 -0.00108 D12 -0.00100 0.00115 0.03653 0.00346 -0.00040 D13 0.00108 -0.00210 -0.01279 0.00248 0.00087 B6 B7 B8 B9 B10 B6 0.39269 B7 0.00070 0.38784 B8 -0.00246 -0.00465 0.14382 B9 0.00706 0.00769 -0.04952 0.18449 B10 0.00307 0.00289 -0.00774 0.04254 0.51120 B11 0.00107 0.00134 0.00630 -0.01165 -0.00503 B12 -0.00267 -0.00223 0.00275 -0.00994 0.09372 B13 -0.00072 -0.00144 -0.00600 0.01147 0.01215 B14 0.00045 0.00018 -0.00099 0.00263 0.00071 B15 0.00044 0.00148 0.00626 -0.00590 0.00357 A1 -0.00262 0.00028 -0.00294 -0.00230 -0.00069 A2 -0.00312 0.00566 -0.00267 -0.00514 -0.00270 A3 0.01576 -0.01539 0.00809 0.04502 -0.08568 A4 -0.01954 0.00392 -0.00296 -0.00468 0.00286 A5 0.00200 -0.00249 -0.00190 -0.00422 -0.00066 A6 0.00125 0.00115 0.00044 -0.00110 -0.00011 A7 0.03346 0.03437 0.78984 -0.06973 0.05395 A8 -0.00032 0.00039 -0.75268 0.39304 -0.24244 A9 0.03577 0.03411 0.04018 0.34343 -0.08708 A10 0.00047 0.00150 0.00136 0.03474 -0.04178 A11 0.00808 0.00782 0.00423 0.05281 0.11682 A12 0.00013 0.00035 -0.00084 0.00058 0.03922 A13 -0.00085 -0.00081 -0.00198 -0.00380 -0.00449 A14 -0.00070 -0.00110 -0.00207 -0.00593 -0.00549 D1 0.00284 0.00087 0.00058 -0.01486 0.00366 D2 -0.00083 -0.00137 -0.00097 0.01864 0.00565 D3 0.01098 0.00123 0.00478 -0.03844 0.01706 D4 -0.00876 -0.00127 -0.00436 0.01864 -0.00743 D5 -0.00089 0.00612 -0.00029 -0.00154 -0.00046 D6 0.00121 0.00310 -0.02972 0.01312 0.05754 D7 0.01447 0.01535 0.04526 0.14586 -0.20502 D8 -0.00066 0.00028 -0.00211 -0.00050 -0.03996 D9 -0.00135 -0.00101 -0.00242 -0.00484 0.03509 D10 0.01606 0.01797 0.02605 0.12495 -0.03792 D11 0.00017 0.00023 0.00832 -0.00774 0.00159 D12 0.00098 0.00069 0.00010 -0.01396 -0.03783 D13 -0.00245 -0.00153 -0.00253 0.03348 0.00953 B11 B12 B13 B14 B15 B11 0.39304 B12 0.00857 0.48007 B13 0.00155 0.00229 0.38657 B14 -0.00156 0.00423 0.00175 0.39218 B15 0.00047 0.00329 0.00102 0.00392 0.39230 A1 0.00301 0.01453 -0.00270 0.00027 0.00053 A2 0.00259 0.00541 -0.00252 0.00012 0.00107 A3 -0.02113 -0.01233 0.01388 0.00068 0.00191 A4 0.00379 -0.00356 -0.00251 0.00018 0.00025 A5 0.00108 -0.00086 -0.00076 -0.00007 0.00038 A6 0.00011 -0.00116 -0.00012 -0.00032 0.00050 A7 -0.05727 -0.03741 0.05644 0.01004 -0.02030 A8 -0.03569 0.16248 0.00255 -0.00948 0.02467 A9 -0.09294 0.20068 0.05729 0.00246 0.00446 A10 -0.01465 0.01812 -0.00160 0.00015 -0.00211 A11 -0.02383 0.10047 -0.00986 0.01165 -0.00860 A12 0.00393 -0.03855 0.00184 0.00134 -0.00442 A13 0.00172 0.04071 -0.00338 0.00246 -0.01744 A14 0.00370 0.04513 0.00395 -0.01825 0.00266 D1 -0.00464 0.03736 0.00264 -0.00079 0.00022 D2 0.00219 0.02350 -0.00104 -0.00021 -0.00001 D3 -0.00085 -0.01419 -0.00010 -0.00013 -0.00042 D4 0.00204 0.00983 -0.00129 0.00036 0.00071 D5 0.00116 -0.00067 -0.00016 0.00004 0.00093 D6 -0.04192 0.01856 0.00008 0.00340 -0.00135 D7 -0.00408 0.07431 0.03165 -0.00478 0.00279 D8 -0.01811 0.05178 -0.00777 -0.00100 -0.00195 D9 0.00068 -0.00148 0.00286 -0.00042 0.00173 D10 -0.04308 0.15516 0.03557 -0.00035 0.00142 D11 -0.00086 -0.00976 -0.00586 0.00081 -0.00200 D12 -0.00464 0.00475 0.00212 0.00765 0.00968 D13 0.00499 -0.01576 -0.00490 -0.01030 -0.01174 A1 A2 A3 A4 A5 A1 0.25925 A2 0.11707 0.28544 A3 -0.05872 -0.02192 0.65043 A4 -0.00149 0.00026 -0.02005 0.26430 A5 -0.00554 -0.00510 0.03475 0.09137 0.26282 A6 0.00455 0.02307 0.13905 -0.02207 0.00606 A7 -0.00486 -0.01024 0.07126 -0.00330 0.00292 A8 -0.05348 -0.03348 0.15844 0.03362 0.01402 A9 -0.03065 -0.05092 -0.04614 0.02127 -0.00166 A10 -0.00180 -0.00255 -0.00894 -0.00322 0.00272 A11 -0.00276 0.00845 -0.00826 0.00055 -0.00275 A12 -0.00002 0.00063 0.00307 -0.00092 0.00060 A13 -0.00228 -0.00292 -0.00825 -0.00008 0.00014 A14 0.00028 0.00061 0.00529 -0.00005 -0.00014 D1 -0.02539 -0.05852 -0.09668 -0.00156 0.00142 D2 0.03616 -0.03147 -0.11321 -0.00231 -0.00094 D3 0.00196 0.00232 0.00237 -0.01397 -0.05149 D4 -0.00396 -0.00107 -0.00913 0.05033 0.01892 D5 0.00481 -0.01077 -0.03117 -0.00457 0.00413 D6 0.00025 -0.00041 -0.00699 -0.00091 0.00391 D7 -0.01621 -0.05906 -0.01971 -0.00904 0.02171 D8 0.01538 -0.04294 -0.24209 0.00313 0.00145 D9 -0.00019 -0.00026 -0.00067 -0.00041 0.00012 D10 -0.00892 -0.04317 -0.19071 0.00473 0.00016 D11 0.00017 0.00111 0.00242 0.00095 0.00021 D12 -0.00263 -0.00028 -0.01398 0.00043 0.00018 D13 0.00218 -0.00268 -0.02219 -0.00073 0.00026 A6 A7 A8 A9 A10 A6 0.29826 A7 -0.00250 7.13228 A8 0.00399 -6.75278 7.39339 A9 -0.00186 0.30564 0.15496 0.94060 A10 -0.00117 -0.02280 -0.01406 0.00253 0.19526 A11 -0.00382 0.12152 -0.16147 0.20844 -0.00721 A12 0.00034 0.00005 0.00048 -0.00736 -0.00644 A13 0.00070 0.00772 -0.03198 -0.05650 -0.00050 A14 -0.00076 -0.00848 -0.03688 -0.03787 -0.00196 D1 -0.00062 0.01366 -0.19096 -0.08472 -0.00260 D2 0.00105 -0.00553 -0.03898 0.07924 0.00084 D3 -0.00879 -0.01137 0.09770 0.03134 -0.00725 D4 -0.00456 0.00051 -0.07405 -0.01430 -0.00695 D5 -0.02715 -0.00074 -0.00143 -0.00169 0.00013 D6 -0.00060 -0.11645 0.11777 -0.09302 0.06636 D7 0.00196 0.33540 -0.05041 0.28231 -0.06976 D8 0.00463 0.14828 -0.18993 -0.04213 0.04835 D9 0.00019 -0.11590 0.13169 -0.03009 -0.00482 D10 0.00162 0.17474 0.04542 0.28769 -0.03132 D11 -0.00030 -0.02139 0.02262 -0.00307 -0.02616 D12 0.00058 0.00702 -0.08730 -0.17261 -0.00149 D13 0.00105 -0.01629 0.17477 0.13033 0.00681 A11 A12 A13 A14 D1 A11 0.65223 A12 0.14174 0.29830 A13 -0.00266 0.00591 0.26198 A14 -0.01593 -0.02231 0.09043 0.26332 D1 -0.01707 -0.00083 -0.00005 0.00004 0.15284 D2 -0.03769 -0.00171 0.00196 -0.00172 0.10834 D3 0.00776 -0.00076 0.00131 0.00239 0.00167 D4 -0.00332 -0.00078 -0.00188 -0.00210 -0.00187 D5 -0.00166 0.00031 -0.00010 -0.00079 0.01698 D6 0.04392 -0.00779 0.01083 0.00243 -0.00015 D7 -0.23894 0.00640 -0.01443 -0.04224 -0.03598 D8 -0.21763 -0.02831 0.02848 -0.04094 0.05907 D9 -0.00179 0.01781 0.00016 0.00107 0.00023 D10 -0.06148 -0.03131 -0.00165 -0.05645 -0.02010 D11 0.03136 0.02716 -0.00400 0.00464 -0.00026 D12 -0.10395 0.00463 -0.02021 -0.05181 -0.00413 D13 -0.00329 0.00864 0.05243 0.01504 0.00634 D2 D3 D4 D5 D6 D2 0.22491 D3 -0.00435 0.15170 D4 -0.00140 -0.03156 0.13621 D5 0.03696 -0.01956 -0.01554 0.09907 D6 0.00126 0.00038 -0.00219 0.00015 0.88584 D7 0.16814 -0.07388 -0.07339 -0.00476 -0.89211 D8 0.18366 -0.00907 0.00524 -0.00273 0.25396 D9 -0.00004 0.00062 -0.00315 -0.00101 0.22437 D10 0.09630 0.01652 -0.01049 -0.00244 0.00626 D11 0.00009 -0.00051 -0.00002 -0.00177 0.00248 D12 0.00151 0.00248 -0.00168 -0.00006 -0.00458 D13 0.01282 -0.00297 0.00174 -0.00050 0.00181 D7 D8 D9 D10 D11 D7 1.58440 D8 0.17168 0.94074 D9 -0.22184 -0.14018 0.26465 D10 0.27722 0.42127 0.00553 0.63013 D11 0.00119 -0.00016 0.00328 -0.05851 0.09907 D12 -0.01716 0.05446 -0.00217 -0.02266 -0.01561 D13 0.11650 0.12790 0.00109 0.22104 -0.01939 D12 D13 D12 0.13755 D13 -0.03307 0.15339 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 144.49864 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 51 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04572 0.00000 -0.00001 0.00001 0.00000 2.04571 B2 2.04575 0.00001 0.00002 -0.00001 0.00001 2.04576 B3 2.81605 0.00001 0.00002 0.00001 0.00003 2.81607 B4 2.49865 -0.00004 -0.00001 -0.00003 -0.00004 2.49861 B5 2.02266 0.00000 -0.00001 0.00001 0.00000 2.02266 B6 2.02994 0.00000 0.00002 -0.00002 0.00000 2.02995 B7 2.03279 0.00000 0.00002 -0.00002 0.00001 2.03279 B8 5.23621 0.00001 -0.00006 0.00002 -0.00004 5.23618 B9 4.56616 -0.00002 -0.00003 0.00000 -0.00003 4.56613 B10 2.49866 -0.00004 -0.00001 -0.00003 -0.00005 2.49862 B11 2.02263 -0.00001 -0.00005 0.00003 -0.00002 2.02261 B12 2.81604 0.00001 0.00002 0.00001 0.00002 2.81606 B13 2.03281 0.00001 0.00004 -0.00003 0.00001 2.03282 B14 2.04573 0.00000 0.00000 0.00000 0.00000 2.04572 B15 2.04571 0.00001 0.00000 0.00001 0.00001 2.04572 A1 1.90137 0.00000 -0.00001 0.00000 -0.00001 1.90136 A2 1.95626 0.00000 -0.00001 -0.00001 -0.00002 1.95623 A3 2.11910 0.00000 0.00000 0.00000 -0.00001 2.11910 A4 2.12885 0.00002 0.00001 0.00002 0.00003 2.12888 A5 2.13203 0.00001 0.00001 0.00001 0.00002 2.13204 A6 2.04221 0.00000 0.00000 -0.00001 -0.00001 2.04220 A7 2.03486 0.00004 0.00002 0.00001 0.00003 2.03489 A8 1.64051 -0.00002 0.00000 0.00000 0.00001 1.64052 A9 1.64044 -0.00001 0.00001 0.00000 0.00001 1.64045 A10 1.43716 -0.00001 -0.00001 0.00000 -0.00001 1.43715 A11 2.11924 -0.00001 0.00000 0.00000 0.00000 2.11924 A12 2.08986 0.00000 0.00000 0.00000 0.00001 2.08987 A13 1.96762 0.00000 -0.00001 0.00000 0.00000 1.96762 A14 1.95632 0.00000 -0.00001 0.00000 -0.00001 1.95631 D1 2.19003 -0.00004 -0.00003 -0.00005 -0.00008 2.18994 D2 0.74718 0.00002 0.00003 0.00003 0.00006 0.74724 D3 -0.31242 0.00000 -0.00001 -0.00001 -0.00002 -0.31244 D4 2.91646 -0.00001 -0.00004 0.00000 -0.00004 2.91643 D5 2.87197 0.00000 -0.00002 -0.00001 -0.00002 2.87194 D6 1.13681 0.00000 -0.00001 0.00000 -0.00001 1.13680 D7 1.14427 0.00000 -0.00001 -0.00001 -0.00002 1.14426 D8 -0.97411 -0.00001 0.00000 0.00000 -0.00001 -0.97412 D9 1.15098 0.00001 0.00000 0.00002 0.00001 1.15099 D10 1.14420 -0.00001 -0.00001 -0.00001 -0.00002 1.14418 D11 -1.72055 0.00000 0.00001 0.00000 0.00001 -1.72054 D12 -3.38267 -0.00002 -0.00001 -0.00003 -0.00003 -3.38270 D13 0.74733 0.00004 0.00003 0.00005 0.00008 0.74741 Item Value Threshold Pt 25 Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000084 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in energy=-1.899657D-09 Optimization completed. -- Optimized point # 25 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0825 -DE/DX = -0.0004 ! ! B2 1.0826 -DE/DX = -0.0003 ! ! B3 1.4902 -DE/DX = 0.0062 ! ! B4 1.3222 -DE/DX = -0.001 ! ! B5 1.0703 -DE/DX = -0.0004 ! ! B6 1.0742 -DE/DX = 0.0004 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.7709 -DE/DX = 0.0033 ! ! B9 2.4163 -DE/DX = 0.0101 ! ! B10 1.3222 -DE/DX = -0.001 ! ! B11 1.0703 -DE/DX = -0.0004 ! ! B12 1.4902 -DE/DX = 0.0062 ! ! B13 1.0757 -DE/DX = 0.0001 ! ! B14 1.0826 -DE/DX = -0.0004 ! ! B15 1.0826 -DE/DX = -0.0003 ! ! A1 108.94 -DE/DX = 0.0002 ! ! A2 112.0839 -DE/DX = 0.0002 ! ! A3 121.4154 -DE/DX = -0.0177 ! ! A4 121.9757 -DE/DX = 0.0005 ! ! A5 122.157 -DE/DX = -0.0015 ! ! A6 117.0092 -DE/DX = -0.0004 ! ! A7 116.5906 -DE/DX = -0.0077 ! ! A8 93.9951 -DE/DX = -0.0701 ! ! A9 93.9907 -DE/DX = -0.0733 ! ! A10 82.3429 -DE/DX = 0.0008 ! ! A11 121.4235 -DE/DX = -0.0172 ! ! A12 119.7408 -DE/DX = 0.0008 ! ! A13 112.7362 -DE/DX = 0.001 ! ! A14 112.0882 -DE/DX = 0.0004 ! ! D1 125.4746 -DE/DX = 0.0013 ! ! D2 42.8137 -DE/DX = -0.0003 ! ! D3 -17.9016 -DE/DX = -0.0007 ! ! D4 167.099 -DE/DX = 0.0061 ! ! D5 164.5502 -DE/DX = 0.0014 ! ! D6 65.134 -DE/DX = -0.0005 ! ! D7 65.5612 -DE/DX = -0.0462 ! ! D8 -55.8131 -DE/DX = 0.0029 ! ! D9 65.9469 -DE/DX = 0.0005 ! ! D10 65.5569 -DE/DX = -0.0401 ! ! D11 -98.5795 -DE/DX = -0.0012 ! ! D12 -193.8146 -DE/DX = 0.0009 ! ! D13 42.8236 -DE/DX = -0.0012 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.09540 NET REACTION COORDINATE UP TO THIS POINT = 2.49683 # OF POINTS ALONG THE PATH = 25 # 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 H 1 1.082709( 1) 3 3 H 1 1.082679( 2) 2 108.825( 16) 4 4 C 1 1.492238( 3) 3 111.930( 17) 2 125.072( 30) 0 5 5 C 4 1.321477( 4) 1 121.498( 18) 3 42.716( 31) 0 6 6 H 5 1.070370( 5) 4 121.983( 19) 1 -17.225( 32) 0 7 7 H 5 1.074171( 6) 4 122.182( 20) 1 167.179( 33) 0 8 8 H 4 1.075688( 7) 1 116.994( 21) 5 164.937( 34) 0 9 9 H 5 2.790883( 8) 4 116.045( 22) 1 65.131( 35) 0 10 10 C 5 2.433263( 9) 4 93.633( 23) 1 65.554( 36) 0 11 11 C 10 1.321469( 10) 5 93.629( 24) 4 -55.812( 37) 0 12 12 H 10 1.070372( 11) 5 81.952( 25) 4 65.994( 38) 0 13 13 C 11 1.492229( 12) 10 121.506( 26) 5 65.550( 39) 0 14 14 H 11 1.075683( 13) 10 119.767( 27) 5 -98.977( 40) 0 15 15 H 13 1.082700( 14) 11 112.582( 28) 10 -194.310( 41) 0 16 16 H 13 1.082704( 15) 11 111.935( 29) 10 42.728( 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 1 0 0.000000 0.000000 1.082709 3 1 0 1.024767 0.000000 -0.349352 4 6 0 -0.784159 1.132919 -0.573029 5 6 0 -0.679273 1.470937 -1.846231 6 1 0 0.142005 1.148977 -2.452478 7 1 0 -1.373134 2.140642 -2.319406 8 1 0 -1.609911 1.499701 0.010674 9 1 0 -1.570392 -0.421433 -3.693897 10 6 0 -1.640643 -0.618591 -2.640215 11 6 0 -0.755567 -1.365185 -2.003411 12 1 0 -2.510146 -0.229525 -2.152068 13 6 0 -0.696599 -1.404208 -0.512859 14 1 0 0.091054 -1.761045 -2.535973 15 1 0 -0.102578 -2.229829 -0.141740 16 1 0 -1.683304 -1.457231 -0.070310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082709 0.000000 3 H 1.082679 1.760950 0.000000 4 C 1.492238 2.154038 2.146101 0.000000 5 C 2.456346 3.347201 2.703341 1.321477 0.000000 6 H 2.712003 3.719927 2.553929 2.095320 1.070370 7 H 3.442019 4.247615 3.770065 2.100531 1.074171 8 H 2.200234 2.447483 3.052908 1.075688 2.077260 9 H 4.035915 5.045761 4.254226 3.574072 2.790883 10 C 3.169400 4.115158 3.568630 2.841586 2.433263 11 C 2.539344 3.458143 2.787334 2.878774 2.841499 12 H 3.314349 4.100890 3.974680 2.707148 2.517381 13 C 1.649264 2.236713 2.227472 2.539350 3.169328 14 H 3.088807 4.025472 2.958785 3.604743 3.393354 15 H 2.236683 2.545964 2.507219 3.458126 4.115037 16 H 2.227549 2.507286 3.087885 2.787484 3.568773 6 7 8 9 10 6 H 0.000000 7 H 1.815697 0.000000 8 H 3.042916 2.428198 0.000000 9 H 2.634315 2.914166 4.173268 0.000000 10 C 2.517415 2.790671 3.393423 1.074268 0.000000 11 C 2.707085 3.573803 3.604722 2.100559 1.321469 12 H 3.004068 2.634101 2.911717 1.815821 1.070372 13 C 3.314232 4.035749 3.088837 3.442145 2.456432 14 H 2.911665 4.172997 4.473383 2.428117 2.077219 15 H 4.100690 5.045549 4.025503 4.247657 3.347254 16 H 3.974770 4.254331 2.958951 3.770412 2.703618 11 12 13 14 15 11 C 0.000000 12 H 2.095321 0.000000 13 C 1.492229 2.712165 0.000000 14 H 1.075683 3.042890 2.200163 0.000000 15 H 2.154025 3.720083 1.082700 2.447367 0.000000 16 H 2.146171 2.554339 1.082704 3.052890 1.760881 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.8247 H2-C1-C4=112.5821 H3-C1-C4=111.9301 C1-C4-C5=121.4978 C4-C5-H6=121.9825 C4-C5-H7=122.1823 H6-C5-H7=115.7003 C1-C4-H8=116.9936 C5-C4-H8=119.7701 C4-C5-H9=116.0446 H6-C5-H9= 70.4923 H7-C5-H9= 85.6909 C4-C5-C10= 93.6333 H6-C5-C10= 81.9541 H7-C5-C10= 97.8418 H9-C5-C10= 22.415 C5-C10-C11= 93.6291 C5-C10-H12= 81.9521 C11-C10-H12=121.9831 C10-C11-C13=121.5062 C10-C11-H14=119.7672 C13-C11-H14=116.9884 C11-C13-H15=112.5822 C11-C13-H16=111.9349 H15-C13-H16=108.8172 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 -0.793751 1.227627 -0.224817 2 1 0 -1.260066 2.114666 0.185027 3 1 0 -0.824501 1.284394 -1.305569 4 6 0 -1.410925 -0.031760 0.284901 5 6 0 -1.180261 -1.197135 -0.293887 6 1 0 -0.779449 -1.269045 -1.283771 7 1 0 -1.446462 -2.128830 0.169714 8 1 0 -1.840905 -0.000686 1.270424 9 1 0 1.447852 -2.128085 -0.169861 10 6 0 1.180947 -1.196547 0.293876 11 6 0 1.410909 -0.031000 -0.284828 12 1 0 0.780138 -1.268778 1.283740 13 6 0 0.793046 1.228080 0.224791 14 1 0 1.840906 0.000348 -1.270329 15 1 0 1.258844 2.115337 -0.185144 16 1 0 0.823852 1.285093 1.305554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5671931 3.9313489 2.4237912 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 231.2214779449 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) = -231.660092790 A.U. after 10 cycles Convg = 0.3782D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005257763 -0.012773777 -0.005208724 2 1 -0.000091035 -0.000621256 -0.000410443 3 1 -0.000356581 -0.000482224 -0.000308321 4 6 -0.001208461 0.000076692 0.000544932 5 6 0.009334426 0.023216771 0.009287629 6 1 -0.000185196 0.000667745 0.000171780 7 1 0.001433235 0.003076421 0.001395964 8 1 0.000424463 0.000406715 0.000557140 9 1 -0.001314252 -0.003260002 -0.001008004 10 6 -0.009381763 -0.023141853 -0.009456616 11 6 0.001228962 -0.000098238 -0.000537107 12 1 0.000030704 -0.000450888 -0.000558729 13 6 0.005173285 0.012852437 0.005092345 14 1 -0.000147256 -0.000790678 0.000108474 15 1 0.000049114 0.000687643 0.000277077 16 1 0.000268117 0.000634491 0.000052603 ------------------------------------------------------------------- Cartesian Forces: Max 0.023216771 RMS 0.006284939 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000410( 1) 3 H 1 -0.000238( 2) 2 0.000186( 16) 4 C 1 0.005261( 3) 3 0.000100( 17) 2 0.001203( 30) 0 5 C 4 -0.000708( 4) 1 -0.016226( 18) 3 -0.000349( 31) 0 6 H 5 -0.000440( 5) 4 0.000534( 19) 1 -0.000851( 32) 0 7 H 5 0.000377( 6) 4 -0.001548( 20) 1 0.006133( 33) 0 8 H 4 0.000115( 7) 1 -0.000412( 21) 5 0.001405( 34) 0 9 H 5 0.003297( 8) 4 -0.008305( 22) 1 -0.000639( 35) 0 10 C 5 0.011588( 9) 4 -0.060790( 23) 1 -0.041463( 36) 0 11 C 10 -0.000698( 10) 5 -0.064398( 24) 4 0.003178( 37) 0 12 H 10 -0.000444( 11) 5 0.001012( 25) 4 0.000528( 38) 0 13 C 11 0.005262( 12) 10 -0.015680( 26) 5 -0.035594( 39) 0 14 H 11 0.000121( 13) 10 0.000796( 27) 5 -0.001236( 40) 0 15 H 13 -0.000402( 14) 11 0.000920( 28) 10 0.000819( 41) 0 16 H 13 -0.000254( 15) 11 0.000312( 29) 10 -0.001185( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.064398058 RMS 0.016669791 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39145 B2 0.00473 0.39257 B3 0.00491 0.00175 0.48047 B4 -0.00064 0.00608 0.09414 0.50952 B5 -0.00014 0.00101 0.00258 0.00462 0.39481 B6 0.00101 -0.00123 -0.00142 0.00714 0.00336 B7 0.00180 -0.00155 0.00465 0.00914 0.00035 B8 0.00020 -0.00167 0.00312 -0.00132 0.00415 B9 0.00102 0.00325 -0.01012 0.03293 -0.00514 B10 -0.00310 0.00661 0.02691 -0.08624 -0.00017 B11 -0.00271 0.00371 0.00670 -0.00946 -0.00094 B12 -0.00066 -0.00253 -0.07149 0.02693 0.00212 B13 0.00138 -0.00198 -0.00327 0.00542 0.00132 B14 -0.00021 0.00166 -0.00142 -0.00135 0.00012 B15 0.00165 -0.00109 -0.00098 0.00366 -0.00112 A1 0.00313 0.02017 -0.02928 -0.02172 -0.00049 A2 -0.01752 0.01918 0.01323 -0.01384 0.00220 A3 0.00750 0.00326 0.13820 0.07953 -0.01103 A4 -0.00001 0.00100 -0.00621 0.04472 0.00244 A5 0.00189 -0.00034 0.00720 0.04115 -0.01801 A6 -0.00165 0.00490 0.04010 -0.03784 -0.00432 A7 0.00688 0.00152 -0.03628 0.01219 -0.02934 A8 -0.01401 0.03530 0.22481 -0.05235 0.01277 A9 -0.00931 0.03659 0.13884 -0.20475 -0.02009 A10 0.00016 0.00020 0.01567 -0.01964 -0.00057 A11 -0.00143 0.00844 -0.01054 -0.08674 -0.00319 A12 0.00016 0.00016 0.00100 -0.00040 0.00026 A13 -0.00028 -0.00055 0.01177 0.00028 0.00045 A14 -0.00010 0.00016 0.00312 -0.00319 0.00035 D1 0.00732 0.00124 0.02314 -0.03566 -0.00182 D2 -0.00223 -0.00329 -0.01143 -0.02836 -0.00258 D3 -0.00003 0.00159 -0.01554 0.02603 0.01178 D4 0.00010 0.00078 0.01126 -0.01580 -0.00888 D5 -0.00031 0.00034 -0.00237 0.01002 0.00192 D6 0.00061 0.00028 0.00316 -0.00541 -0.00244 D7 -0.00504 0.01326 0.14649 -0.04115 -0.01185 D8 -0.00236 -0.00190 0.04177 -0.03825 -0.00475 D9 0.00058 -0.00111 -0.00006 -0.00132 0.00105 D10 -0.00550 0.01804 0.08818 -0.13797 -0.01032 D11 0.00002 -0.00081 0.00100 0.00020 -0.00108 D12 -0.00100 0.00115 0.03653 0.00346 -0.00040 D13 0.00108 -0.00210 -0.01279 0.00248 0.00087 B6 B7 B8 B9 B10 B6 0.39269 B7 0.00070 0.38784 B8 -0.00246 -0.00465 0.14382 B9 0.00706 0.00769 -0.04952 0.18449 B10 0.00307 0.00289 -0.00774 0.04254 0.51120 B11 0.00107 0.00134 0.00630 -0.01165 -0.00503 B12 -0.00267 -0.00223 0.00275 -0.00994 0.09372 B13 -0.00072 -0.00144 -0.00600 0.01147 0.01215 B14 0.00045 0.00018 -0.00099 0.00263 0.00071 B15 0.00044 0.00148 0.00626 -0.00590 0.00357 A1 -0.00262 0.00028 -0.00294 -0.00230 -0.00069 A2 -0.00312 0.00566 -0.00267 -0.00514 -0.00270 A3 0.01576 -0.01539 0.00809 0.04502 -0.08568 A4 -0.01954 0.00392 -0.00296 -0.00468 0.00286 A5 0.00200 -0.00249 -0.00190 -0.00422 -0.00066 A6 0.00125 0.00115 0.00044 -0.00110 -0.00011 A7 0.03346 0.03437 0.78984 -0.06973 0.05395 A8 -0.00032 0.00039 -0.75268 0.39304 -0.24244 A9 0.03577 0.03411 0.04018 0.34343 -0.08708 A10 0.00047 0.00150 0.00136 0.03474 -0.04178 A11 0.00808 0.00782 0.00423 0.05281 0.11682 A12 0.00013 0.00035 -0.00084 0.00058 0.03922 A13 -0.00085 -0.00081 -0.00198 -0.00380 -0.00449 A14 -0.00070 -0.00110 -0.00207 -0.00593 -0.00549 D1 0.00284 0.00087 0.00058 -0.01486 0.00366 D2 -0.00083 -0.00137 -0.00097 0.01864 0.00565 D3 0.01098 0.00123 0.00478 -0.03844 0.01706 D4 -0.00876 -0.00127 -0.00436 0.01864 -0.00743 D5 -0.00089 0.00612 -0.00029 -0.00154 -0.00046 D6 0.00121 0.00310 -0.02972 0.01312 0.05754 D7 0.01447 0.01535 0.04526 0.14586 -0.20502 D8 -0.00066 0.00028 -0.00211 -0.00050 -0.03996 D9 -0.00135 -0.00101 -0.00242 -0.00484 0.03509 D10 0.01606 0.01797 0.02605 0.12495 -0.03792 D11 0.00017 0.00023 0.00832 -0.00774 0.00159 D12 0.00098 0.00069 0.00010 -0.01396 -0.03783 D13 -0.00245 -0.00153 -0.00253 0.03348 0.00953 B11 B12 B13 B14 B15 B11 0.39304 B12 0.00857 0.48007 B13 0.00155 0.00229 0.38657 B14 -0.00156 0.00423 0.00175 0.39218 B15 0.00047 0.00329 0.00102 0.00392 0.39230 A1 0.00301 0.01453 -0.00270 0.00027 0.00053 A2 0.00259 0.00541 -0.00252 0.00012 0.00107 A3 -0.02113 -0.01233 0.01388 0.00068 0.00191 A4 0.00379 -0.00356 -0.00251 0.00018 0.00025 A5 0.00108 -0.00086 -0.00076 -0.00007 0.00038 A6 0.00011 -0.00116 -0.00012 -0.00032 0.00050 A7 -0.05727 -0.03741 0.05644 0.01004 -0.02030 A8 -0.03569 0.16248 0.00255 -0.00948 0.02467 A9 -0.09294 0.20068 0.05729 0.00246 0.00446 A10 -0.01465 0.01812 -0.00160 0.00015 -0.00211 A11 -0.02383 0.10047 -0.00986 0.01165 -0.00860 A12 0.00393 -0.03855 0.00184 0.00134 -0.00442 A13 0.00172 0.04071 -0.00338 0.00246 -0.01744 A14 0.00370 0.04513 0.00395 -0.01825 0.00266 D1 -0.00464 0.03736 0.00264 -0.00079 0.00022 D2 0.00219 0.02350 -0.00104 -0.00021 -0.00001 D3 -0.00085 -0.01419 -0.00010 -0.00013 -0.00042 D4 0.00204 0.00983 -0.00129 0.00036 0.00071 D5 0.00116 -0.00067 -0.00016 0.00004 0.00093 D6 -0.04192 0.01856 0.00008 0.00340 -0.00135 D7 -0.00408 0.07431 0.03165 -0.00478 0.00279 D8 -0.01811 0.05178 -0.00777 -0.00100 -0.00195 D9 0.00068 -0.00148 0.00286 -0.00042 0.00173 D10 -0.04308 0.15516 0.03557 -0.00035 0.00142 D11 -0.00086 -0.00976 -0.00586 0.00081 -0.00200 D12 -0.00464 0.00475 0.00212 0.00765 0.00968 D13 0.00499 -0.01576 -0.00490 -0.01030 -0.01174 A1 A2 A3 A4 A5 A1 0.25925 A2 0.11707 0.28544 A3 -0.05872 -0.02192 0.65043 A4 -0.00149 0.00026 -0.02005 0.26430 A5 -0.00554 -0.00510 0.03475 0.09137 0.26282 A6 0.00455 0.02307 0.13905 -0.02207 0.00606 A7 -0.00486 -0.01024 0.07126 -0.00330 0.00292 A8 -0.05348 -0.03348 0.15844 0.03362 0.01402 A9 -0.03065 -0.05092 -0.04614 0.02127 -0.00166 A10 -0.00180 -0.00255 -0.00894 -0.00322 0.00272 A11 -0.00276 0.00845 -0.00826 0.00055 -0.00275 A12 -0.00002 0.00063 0.00307 -0.00092 0.00060 A13 -0.00228 -0.00292 -0.00825 -0.00008 0.00014 A14 0.00028 0.00061 0.00529 -0.00005 -0.00014 D1 -0.02539 -0.05852 -0.09668 -0.00156 0.00142 D2 0.03616 -0.03147 -0.11321 -0.00231 -0.00094 D3 0.00196 0.00232 0.00237 -0.01397 -0.05149 D4 -0.00396 -0.00107 -0.00913 0.05033 0.01892 D5 0.00481 -0.01077 -0.03117 -0.00457 0.00413 D6 0.00025 -0.00041 -0.00699 -0.00091 0.00391 D7 -0.01621 -0.05906 -0.01971 -0.00904 0.02171 D8 0.01538 -0.04294 -0.24209 0.00313 0.00145 D9 -0.00019 -0.00026 -0.00067 -0.00041 0.00012 D10 -0.00892 -0.04317 -0.19071 0.00473 0.00016 D11 0.00017 0.00111 0.00242 0.00095 0.00021 D12 -0.00263 -0.00028 -0.01398 0.00043 0.00018 D13 0.00218 -0.00268 -0.02219 -0.00073 0.00026 A6 A7 A8 A9 A10 A6 0.29826 A7 -0.00250 7.13228 A8 0.00399 -6.75278 7.39339 A9 -0.00186 0.30564 0.15496 0.94060 A10 -0.00117 -0.02280 -0.01406 0.00253 0.19526 A11 -0.00382 0.12152 -0.16147 0.20844 -0.00721 A12 0.00034 0.00005 0.00048 -0.00736 -0.00644 A13 0.00070 0.00772 -0.03198 -0.05650 -0.00050 A14 -0.00076 -0.00848 -0.03688 -0.03787 -0.00196 D1 -0.00062 0.01366 -0.19096 -0.08472 -0.00260 D2 0.00105 -0.00553 -0.03898 0.07924 0.00084 D3 -0.00879 -0.01137 0.09770 0.03134 -0.00725 D4 -0.00456 0.00051 -0.07405 -0.01430 -0.00695 D5 -0.02715 -0.00074 -0.00143 -0.00169 0.00013 D6 -0.00060 -0.11645 0.11777 -0.09302 0.06636 D7 0.00196 0.33540 -0.05041 0.28231 -0.06976 D8 0.00463 0.14828 -0.18993 -0.04213 0.04835 D9 0.00019 -0.11590 0.13169 -0.03009 -0.00482 D10 0.00162 0.17474 0.04542 0.28769 -0.03132 D11 -0.00030 -0.02139 0.02262 -0.00307 -0.02616 D12 0.00058 0.00702 -0.08730 -0.17261 -0.00149 D13 0.00105 -0.01629 0.17477 0.13033 0.00681 A11 A12 A13 A14 D1 A11 0.65223 A12 0.14174 0.29830 A13 -0.00266 0.00591 0.26198 A14 -0.01593 -0.02231 0.09043 0.26332 D1 -0.01707 -0.00083 -0.00005 0.00004 0.15284 D2 -0.03769 -0.00171 0.00196 -0.00172 0.10834 D3 0.00776 -0.00076 0.00131 0.00239 0.00167 D4 -0.00332 -0.00078 -0.00188 -0.00210 -0.00187 D5 -0.00166 0.00031 -0.00010 -0.00079 0.01698 D6 0.04392 -0.00779 0.01083 0.00243 -0.00015 D7 -0.23894 0.00640 -0.01443 -0.04224 -0.03598 D8 -0.21763 -0.02831 0.02848 -0.04094 0.05907 D9 -0.00179 0.01781 0.00016 0.00107 0.00023 D10 -0.06148 -0.03131 -0.00165 -0.05645 -0.02010 D11 0.03136 0.02716 -0.00400 0.00464 -0.00026 D12 -0.10395 0.00463 -0.02021 -0.05181 -0.00413 D13 -0.00329 0.00864 0.05243 0.01504 0.00634 D2 D3 D4 D5 D6 D2 0.22491 D3 -0.00435 0.15170 D4 -0.00140 -0.03156 0.13621 D5 0.03696 -0.01956 -0.01554 0.09907 D6 0.00126 0.00038 -0.00219 0.00015 0.88584 D7 0.16814 -0.07388 -0.07339 -0.00476 -0.89211 D8 0.18366 -0.00907 0.00524 -0.00273 0.25396 D9 -0.00004 0.00062 -0.00315 -0.00101 0.22437 D10 0.09630 0.01652 -0.01049 -0.00244 0.00626 D11 0.00009 -0.00051 -0.00002 -0.00177 0.00248 D12 0.00151 0.00248 -0.00168 -0.00006 -0.00458 D13 0.01282 -0.00297 0.00174 -0.00050 0.00181 D7 D8 D9 D10 D11 D7 1.58440 D8 0.17168 0.94074 D9 -0.22184 -0.14018 0.26465 D10 0.27722 0.42127 0.00553 0.63013 D11 0.00119 -0.00016 0.00328 -0.05851 0.09907 D12 -0.01716 0.05446 -0.00217 -0.02266 -0.01561 D13 0.11650 0.12790 0.00109 0.22104 -0.01939 D12 D13 D12 0.13755 D13 -0.03307 0.15339 ANGLE THETA= 144.08060 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 50 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04602 -0.00001 0.00000 -0.00003 -0.00003 2.04600 B2 2.04597 0.00001 0.00000 0.00000 0.00000 2.04597 B3 2.81992 -0.00016 0.00000 -0.00024 -0.00024 2.81968 B4 2.49723 0.00010 0.00000 0.00015 0.00015 2.49738 B5 2.02271 -0.00002 0.00000 -0.00003 -0.00003 2.02268 B6 2.02989 0.00002 0.00000 0.00003 0.00003 2.02992 B7 2.03275 0.00002 0.00000 0.00002 0.00002 2.03278 B8 5.27401 0.00018 0.00000 0.00068 0.00068 5.27469 B9 4.59820 0.00025 0.00000 0.00024 0.00024 4.59844 B10 2.49721 0.00012 0.00000 0.00017 0.00017 2.49738 B11 2.02271 -0.00003 0.00000 -0.00003 -0.00003 2.02268 B12 2.81990 -0.00015 0.00000 -0.00023 -0.00023 2.81967 B13 2.03275 0.00003 0.00000 0.00003 0.00003 2.03278 B14 2.04601 0.00000 0.00000 -0.00001 -0.00001 2.04600 B15 2.04601 -0.00002 0.00000 -0.00004 -0.00004 2.04597 A1 1.89935 0.00002 0.00000 0.00011 0.00011 1.89946 A2 1.95355 0.00004 0.00000 0.00015 0.00015 1.95370 A3 2.12054 0.00003 0.00000 0.00004 0.00004 2.12058 A4 2.12900 -0.00003 0.00000 -0.00007 -0.00007 2.12893 A5 2.13248 -0.00005 0.00000 -0.00008 -0.00008 2.13240 A6 2.04192 -0.00001 0.00000 0.00002 0.00002 2.04194 A7 2.02536 -0.00012 0.00000 -0.00013 -0.00013 2.02523 A8 1.63421 0.00026 0.00000 -0.00003 -0.00003 1.63418 A9 1.63414 0.00023 0.00000 -0.00004 -0.00004 1.63410 A10 1.43033 0.00010 0.00000 0.00015 0.00015 1.43049 A11 2.12068 0.00005 0.00000 0.00004 0.00004 2.12072 A12 2.09033 0.00000 0.00000 -0.00004 -0.00004 2.09029 A13 1.96493 0.00003 0.00000 0.00009 0.00009 1.96503 A14 1.95363 0.00005 0.00000 0.00014 0.00014 1.95377 D1 2.18292 0.00012 0.00000 0.00043 0.00043 2.18335 D2 0.74554 -0.00009 0.00000 -0.00034 -0.00034 0.74519 D3 -0.30063 -0.00007 0.00000 -0.00001 -0.00001 -0.30063 D4 2.91782 0.00023 0.00000 0.00047 0.00047 2.91829 D5 2.87869 0.00004 0.00000 0.00018 0.00018 2.87887 D6 1.13675 0.00002 0.00000 0.00010 0.00010 1.13685 D7 1.14414 0.00015 0.00000 0.00014 0.00014 1.14428 D8 -0.97411 0.00004 0.00000 0.00004 0.00004 -0.97407 D9 1.15181 0.00004 0.00000 0.00006 0.00006 1.15186 D10 1.14407 0.00017 0.00000 0.00013 0.00013 1.14420 D11 -1.72748 -0.00002 0.00000 -0.00006 -0.00006 -1.72754 D12 -3.39136 0.00006 0.00000 0.00012 0.00012 -3.39123 D13 0.74574 -0.00014 0.00000 -0.00038 -0.00038 0.74536 Item Value Threshold Pt 26 Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.000683 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in energy=-1.779284D-08 Optimization completed. -- Optimized point # 26 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0827 -DE/DX = -0.0004 ! ! B2 1.0827 -DE/DX = -0.0002 ! ! B3 1.4921 -DE/DX = 0.0053 ! ! B4 1.3216 -DE/DX = -0.0007 ! ! B5 1.0704 -DE/DX = -0.0004 ! ! B6 1.0742 -DE/DX = 0.0004 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.7912 -DE/DX = 0.0033 ! ! B9 2.4334 -DE/DX = 0.0116 ! ! B10 1.3216 -DE/DX = -0.0007 ! ! B11 1.0704 -DE/DX = -0.0004 ! ! B12 1.4921 -DE/DX = 0.0053 ! ! B13 1.0757 -DE/DX = 0.0001 ! ! B14 1.0827 -DE/DX = -0.0004 ! ! B15 1.0827 -DE/DX = -0.0003 ! ! A1 108.8308 -DE/DX = 0.0002 ! ! A2 111.9386 -DE/DX = 0.0001 ! ! A3 121.5002 -DE/DX = -0.0162 ! ! A4 121.9785 -DE/DX = 0.0005 ! ! A5 122.1777 -DE/DX = -0.0015 ! ! A6 116.9946 -DE/DX = -0.0004 ! ! A7 116.0369 -DE/DX = -0.0083 ! ! A8 93.6315 -DE/DX = -0.0608 ! ! A9 93.6271 -DE/DX = -0.0644 ! ! A10 81.9608 -DE/DX = 0.001 ! ! A11 121.5084 -DE/DX = -0.0157 ! ! A12 119.7648 -DE/DX = 0.0008 ! ! A13 112.5876 -DE/DX = 0.0009 ! ! A14 111.9427 -DE/DX = 0.0003 ! ! D1 125.0968 -DE/DX = 0.0012 ! ! D2 42.6964 -DE/DX = -0.0003 ! ! D3 -17.2251 -DE/DX = -0.0009 ! ! D4 167.2054 -DE/DX = 0.0061 ! ! D5 164.9471 -DE/DX = 0.0014 ! ! D6 65.1368 -DE/DX = -0.0006 ! ! D7 65.5622 -DE/DX = -0.0415 ! ! D8 -55.8101 -DE/DX = 0.0032 ! ! D9 65.997 -DE/DX = 0.0005 ! ! D10 65.5579 -DE/DX = -0.0356 ! ! D11 -98.981 -DE/DX = -0.0012 ! ! D12 -194.3033 -DE/DX = 0.0008 ! ! D13 42.706 -DE/DX = -0.0012 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.01448 NET REACTION COORDINATE UP TO THIS POINT = 2.59681 # OF POINTS ALONG THE PATH = 26 # 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 H 1 1.082786( 1) 3 3 H 1 1.082827( 2) 2 108.735( 16) 4 4 C 1 1.493735( 3) 3 111.813( 17) 2 124.773( 30) 0 5 5 C 4 1.321099( 4) 1 121.590( 18) 3 42.536( 31) 0 6 6 H 5 1.070290( 5) 4 121.972( 19) 1 -16.550( 32) 0 7 7 H 5 1.074246( 6) 4 122.187( 20) 1 167.370( 33) 0 8 8 H 4 1.075750( 7) 1 116.983( 21) 5 165.366( 34) 0 9 9 H 5 2.812322( 8) 4 115.465( 22) 1 65.153( 35) 0 10 10 C 5 2.450741( 9) 4 93.264( 23) 1 65.580( 36) 0 11 11 C 10 1.321128( 10) 5 93.259( 24) 4 -55.802( 37) 0 12 12 H 10 1.070283( 11) 5 81.598( 25) 4 66.054( 38) 0 13 13 C 11 1.493740( 12) 10 121.598( 26) 5 65.576( 39) 0 14 14 H 11 1.075775( 13) 10 119.783( 27) 5 -99.390( 40) 0 15 15 H 13 1.082827( 14) 11 112.450( 28) 10 -194.776( 41) 0 16 16 H 13 1.082735( 15) 11 111.815( 29) 10 42.541( 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 1 0 0.000000 0.000000 1.082786 3 1 0 1.025452 0.000000 -0.347797 4 6 0 -0.779665 1.139132 -0.570740 5 6 0 -0.668998 1.486079 -1.840654 6 1 0 0.148713 1.158352 -2.448490 7 1 0 -1.358026 2.162763 -2.311125 8 1 0 -1.603277 1.508622 0.014394 9 1 0 -1.570387 -0.422942 -3.698689 10 6 0 -1.640207 -0.615478 -2.644610 11 6 0 -0.754064 -1.357420 -2.004572 12 1 0 -2.506443 -0.219581 -2.156342 13 6 0 -0.695986 -1.394467 -0.512421 14 1 0 0.091359 -1.757596 -2.535996 15 1 0 -0.105524 -2.223129 -0.142028 16 1 0 -1.683920 -1.447021 -0.072492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082786 0.000000 3 H 1.082827 1.760148 0.000000 4 C 1.493735 2.153984 2.146107 0.000000 5 C 2.458454 3.347012 2.703371 1.321099 0.000000 6 H 2.712748 3.719383 2.554088 2.094804 1.070290 7 H 3.444282 4.247401 3.770036 2.100301 1.074246 8 H 2.201509 2.447018 3.052432 1.075750 2.077158 9 H 4.040458 5.050495 4.259782 3.584604 2.812322 10 C 3.172232 4.118565 3.572101 2.849584 2.450741 11 C 2.535648 3.455862 2.784631 2.879115 2.849490 12 H 3.313651 4.101515 3.974083 2.709612 2.526883 13 C 1.640582 2.230162 2.221483 2.535652 3.172141 14 H 3.086870 4.024062 2.958021 3.607208 3.403391 15 H 2.230159 2.540395 2.502749 3.455873 4.118380 16 H 2.221421 2.502823 3.083887 2.784621 3.572049 6 7 8 9 10 6 H 0.000000 7 H 1.816032 0.000000 8 H 3.042689 2.428186 0.000000 9 H 2.649301 2.942159 4.185571 0.000000 10 C 2.526890 2.812376 3.403449 1.073791 0.000000 11 C 2.709462 3.584751 3.607157 2.099921 1.321128 12 H 3.005646 2.649224 2.917960 1.815597 1.070283 13 C 3.313423 4.040733 3.086849 3.443943 2.458579 14 H 2.917825 4.185749 4.477103 2.427871 2.077150 15 H 4.101075 5.050722 4.024139 4.246920 3.347045 16 H 3.973900 4.260074 2.958019 3.769739 2.703547 11 12 13 14 15 11 C 0.000000 12 H 2.094886 0.000000 13 C 1.493740 2.713041 0.000000 14 H 1.075775 3.042729 2.201506 0.000000 15 H 2.153862 3.719687 1.082827 2.446746 0.000000 16 H 2.146064 2.554522 1.082735 3.052363 1.760259 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.7351 H2-C1-C4=112.4631 H3-C1-C4=111.8128 C1-C4-C5=121.59 C4-C5-H6=121.9716 C4-C5-H7=122.1871 H6-C5-H7=115.7344 C1-C4-H8=116.9828 C5-C4-H8=119.7878 C4-C5-H9=115.4652 H6-C5-H9= 70.2336 H7-C5-H9= 86.139 C4-C5-C10= 93.2641 H6-C5-C10= 81.5986 H7-C5-C10= 98.1816 H9-C5-C10= 22.2049 C5-C10-C11= 93.2586 C5-C10-H12= 81.5983 C11-C10-H12=121.9778 C10-C11-C13=121.598 C10-C11-H14=119.7825 C13-C11-H14=116.9804 C11-C13-H15=112.4501 C11-C13-H16=111.8148 H15-C13-H16=108.749 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 0.789491 1.227594 0.223510 2 1 0 1.256977 2.114556 -0.185367 3 1 0 0.822597 1.283822 1.304369 4 6 0 1.410861 -0.031563 -0.286065 5 6 0 1.189101 -1.197112 0.294986 6 1 0 0.783063 -1.269867 1.282590 7 1 0 1.461103 -2.127898 -0.167243 8 1 0 1.842967 0.001117 -1.270675 9 1 0 -1.461979 -2.126958 0.167253 10 6 0 -1.189589 -1.196772 -0.294901 11 6 0 -1.410849 -0.031020 0.285999 12 1 0 -0.783575 -1.269956 -1.282475 13 6 0 -0.788996 1.227903 -0.223580 14 1 0 -1.842998 0.001889 1.270608 15 1 0 -1.256187 2.114934 0.185594 16 1 0 -0.822083 1.284181 -1.304344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5674227 3.9182409 2.4189760 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 231.1379877270 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) = -231.661430211 A.U. after 13 cycles Convg = 0.1870D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004612072 -0.011246676 -0.004890152 2 1 -0.000067884 -0.000536918 -0.000356872 3 1 -0.000348707 -0.000401125 -0.000297813 4 6 -0.001055691 0.000327250 0.000540318 5 6 0.008914277 0.022358877 0.009354435 6 1 -0.000114676 0.000729669 0.000113399 7 1 0.001472170 0.002986628 0.001428593 8 1 0.000455466 0.000373210 0.000539137 9 1 -0.001268032 -0.003172068 -0.001328503 10 6 -0.008792081 -0.022611278 -0.008723116 11 6 0.000997745 -0.000250726 -0.000664640 12 1 -0.000074564 -0.000465920 -0.000557766 13 6 0.004510392 0.011506599 0.004374011 14 1 -0.000188416 -0.000759668 0.000156363 15 1 -0.000010811 0.000616607 0.000266089 16 1 0.000182883 0.000545539 0.000046517 ------------------------------------------------------------------- Cartesian Forces: Max 0.022611278 RMS 0.005966262 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000357( 1) 3 H 1 -0.000235( 2) 2 0.000139( 16) 4 C 1 0.004549( 3) 3 0.000004( 17) 2 0.001040( 30) 0 5 C 4 -0.000805( 4) 1 -0.015016( 18) 3 -0.000370( 31) 0 6 H 5 -0.000375( 5) 4 0.000648( 19) 1 -0.000963( 32) 0 7 H 5 0.000311( 6) 4 -0.001515( 20) 1 0.006068( 33) 0 8 H 4 0.000073( 7) 1 -0.000438( 21) 5 0.001386( 34) 0 9 H 5 0.003437( 8) 4 -0.006711( 22) 1 -0.000753( 35) 0 10 C 5 0.012803( 9) 4 -0.054411( 23) 1 -0.037042( 36) 0 11 C 10 -0.000839( 10) 5 -0.056391( 24) 4 0.003653( 37) 0 12 H 10 -0.000366( 11) 5 0.001142( 25) 4 0.000568( 38) 0 13 C 11 0.004549( 12) 10 -0.014436( 26) 5 -0.031474( 39) 0 14 H 11 0.000057( 13) 10 0.000814( 27) 5 -0.001214( 40) 0 15 H 13 -0.000387( 14) 11 0.000881( 28) 10 0.000645( 41) 0 16 H 13 -0.000174( 15) 11 0.000231( 29) 10 -0.001023( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.056390507 RMS 0.014852513 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39145 B2 0.00473 0.39257 B3 0.00491 0.00175 0.48047 B4 -0.00064 0.00608 0.09414 0.50952 B5 -0.00014 0.00101 0.00258 0.00462 0.39481 B6 0.00101 -0.00123 -0.00142 0.00714 0.00336 B7 0.00180 -0.00155 0.00465 0.00914 0.00035 B8 0.00020 -0.00167 0.00312 -0.00132 0.00415 B9 0.00102 0.00325 -0.01012 0.03293 -0.00514 B10 -0.00310 0.00661 0.02691 -0.08624 -0.00017 B11 -0.00271 0.00371 0.00670 -0.00946 -0.00094 B12 -0.00066 -0.00253 -0.07149 0.02693 0.00212 B13 0.00138 -0.00198 -0.00327 0.00542 0.00132 B14 -0.00021 0.00166 -0.00142 -0.00135 0.00012 B15 0.00165 -0.00109 -0.00098 0.00366 -0.00112 A1 0.00313 0.02017 -0.02928 -0.02172 -0.00049 A2 -0.01752 0.01918 0.01323 -0.01384 0.00220 A3 0.00750 0.00326 0.13820 0.07953 -0.01103 A4 -0.00001 0.00100 -0.00621 0.04472 0.00244 A5 0.00189 -0.00034 0.00720 0.04115 -0.01801 A6 -0.00165 0.00490 0.04010 -0.03784 -0.00432 A7 0.00688 0.00152 -0.03628 0.01219 -0.02934 A8 -0.01401 0.03530 0.22481 -0.05235 0.01277 A9 -0.00931 0.03659 0.13884 -0.20475 -0.02009 A10 0.00016 0.00020 0.01567 -0.01964 -0.00057 A11 -0.00143 0.00844 -0.01054 -0.08674 -0.00319 A12 0.00016 0.00016 0.00100 -0.00040 0.00026 A13 -0.00028 -0.00055 0.01177 0.00028 0.00045 A14 -0.00010 0.00016 0.00312 -0.00319 0.00035 D1 0.00732 0.00124 0.02314 -0.03566 -0.00182 D2 -0.00223 -0.00329 -0.01143 -0.02836 -0.00258 D3 -0.00003 0.00159 -0.01554 0.02603 0.01178 D4 0.00010 0.00078 0.01126 -0.01580 -0.00888 D5 -0.00031 0.00034 -0.00237 0.01002 0.00192 D6 0.00061 0.00028 0.00316 -0.00541 -0.00244 D7 -0.00504 0.01326 0.14649 -0.04115 -0.01185 D8 -0.00236 -0.00190 0.04177 -0.03825 -0.00475 D9 0.00058 -0.00111 -0.00006 -0.00132 0.00105 D10 -0.00550 0.01804 0.08818 -0.13797 -0.01032 D11 0.00002 -0.00081 0.00100 0.00020 -0.00108 D12 -0.00100 0.00115 0.03653 0.00346 -0.00040 D13 0.00108 -0.00210 -0.01279 0.00248 0.00087 B6 B7 B8 B9 B10 B6 0.39269 B7 0.00070 0.38784 B8 -0.00246 -0.00465 0.14382 B9 0.00706 0.00769 -0.04952 0.18449 B10 0.00307 0.00289 -0.00774 0.04254 0.51120 B11 0.00107 0.00134 0.00630 -0.01165 -0.00503 B12 -0.00267 -0.00223 0.00275 -0.00994 0.09372 B13 -0.00072 -0.00144 -0.00600 0.01147 0.01215 B14 0.00045 0.00018 -0.00099 0.00263 0.00071 B15 0.00044 0.00148 0.00626 -0.00590 0.00357 A1 -0.00262 0.00028 -0.00294 -0.00230 -0.00069 A2 -0.00312 0.00566 -0.00267 -0.00514 -0.00270 A3 0.01576 -0.01539 0.00809 0.04502 -0.08568 A4 -0.01954 0.00392 -0.00296 -0.00468 0.00286 A5 0.00200 -0.00249 -0.00190 -0.00422 -0.00066 A6 0.00125 0.00115 0.00044 -0.00110 -0.00011 A7 0.03346 0.03437 0.78984 -0.06973 0.05395 A8 -0.00032 0.00039 -0.75268 0.39304 -0.24244 A9 0.03577 0.03411 0.04018 0.34343 -0.08708 A10 0.00047 0.00150 0.00136 0.03474 -0.04178 A11 0.00808 0.00782 0.00423 0.05281 0.11682 A12 0.00013 0.00035 -0.00084 0.00058 0.03922 A13 -0.00085 -0.00081 -0.00198 -0.00380 -0.00449 A14 -0.00070 -0.00110 -0.00207 -0.00593 -0.00549 D1 0.00284 0.00087 0.00058 -0.01486 0.00366 D2 -0.00083 -0.00137 -0.00097 0.01864 0.00565 D3 0.01098 0.00123 0.00478 -0.03844 0.01706 D4 -0.00876 -0.00127 -0.00436 0.01864 -0.00743 D5 -0.00089 0.00612 -0.00029 -0.00154 -0.00046 D6 0.00121 0.00310 -0.02972 0.01312 0.05754 D7 0.01447 0.01535 0.04526 0.14586 -0.20502 D8 -0.00066 0.00028 -0.00211 -0.00050 -0.03996 D9 -0.00135 -0.00101 -0.00242 -0.00484 0.03509 D10 0.01606 0.01797 0.02605 0.12495 -0.03792 D11 0.00017 0.00023 0.00832 -0.00774 0.00159 D12 0.00098 0.00069 0.00010 -0.01396 -0.03783 D13 -0.00245 -0.00153 -0.00253 0.03348 0.00953 B11 B12 B13 B14 B15 B11 0.39304 B12 0.00857 0.48007 B13 0.00155 0.00229 0.38657 B14 -0.00156 0.00423 0.00175 0.39218 B15 0.00047 0.00329 0.00102 0.00392 0.39230 A1 0.00301 0.01453 -0.00270 0.00027 0.00053 A2 0.00259 0.00541 -0.00252 0.00012 0.00107 A3 -0.02113 -0.01233 0.01388 0.00068 0.00191 A4 0.00379 -0.00356 -0.00251 0.00018 0.00025 A5 0.00108 -0.00086 -0.00076 -0.00007 0.00038 A6 0.00011 -0.00116 -0.00012 -0.00032 0.00050 A7 -0.05727 -0.03741 0.05644 0.01004 -0.02030 A8 -0.03569 0.16248 0.00255 -0.00948 0.02467 A9 -0.09294 0.20068 0.05729 0.00246 0.00446 A10 -0.01465 0.01812 -0.00160 0.00015 -0.00211 A11 -0.02383 0.10047 -0.00986 0.01165 -0.00860 A12 0.00393 -0.03855 0.00184 0.00134 -0.00442 A13 0.00172 0.04071 -0.00338 0.00246 -0.01744 A14 0.00370 0.04513 0.00395 -0.01825 0.00266 D1 -0.00464 0.03736 0.00264 -0.00079 0.00022 D2 0.00219 0.02350 -0.00104 -0.00021 -0.00001 D3 -0.00085 -0.01419 -0.00010 -0.00013 -0.00042 D4 0.00204 0.00983 -0.00129 0.00036 0.00071 D5 0.00116 -0.00067 -0.00016 0.00004 0.00093 D6 -0.04192 0.01856 0.00008 0.00340 -0.00135 D7 -0.00408 0.07431 0.03165 -0.00478 0.00279 D8 -0.01811 0.05178 -0.00777 -0.00100 -0.00195 D9 0.00068 -0.00148 0.00286 -0.00042 0.00173 D10 -0.04308 0.15516 0.03557 -0.00035 0.00142 D11 -0.00086 -0.00976 -0.00586 0.00081 -0.00200 D12 -0.00464 0.00475 0.00212 0.00765 0.00968 D13 0.00499 -0.01576 -0.00490 -0.01030 -0.01174 A1 A2 A3 A4 A5 A1 0.25925 A2 0.11707 0.28544 A3 -0.05872 -0.02192 0.65043 A4 -0.00149 0.00026 -0.02005 0.26430 A5 -0.00554 -0.00510 0.03475 0.09137 0.26282 A6 0.00455 0.02307 0.13905 -0.02207 0.00606 A7 -0.00486 -0.01024 0.07126 -0.00330 0.00292 A8 -0.05348 -0.03348 0.15844 0.03362 0.01402 A9 -0.03065 -0.05092 -0.04614 0.02127 -0.00166 A10 -0.00180 -0.00255 -0.00894 -0.00322 0.00272 A11 -0.00276 0.00845 -0.00826 0.00055 -0.00275 A12 -0.00002 0.00063 0.00307 -0.00092 0.00060 A13 -0.00228 -0.00292 -0.00825 -0.00008 0.00014 A14 0.00028 0.00061 0.00529 -0.00005 -0.00014 D1 -0.02539 -0.05852 -0.09668 -0.00156 0.00142 D2 0.03616 -0.03147 -0.11321 -0.00231 -0.00094 D3 0.00196 0.00232 0.00237 -0.01397 -0.05149 D4 -0.00396 -0.00107 -0.00913 0.05033 0.01892 D5 0.00481 -0.01077 -0.03117 -0.00457 0.00413 D6 0.00025 -0.00041 -0.00699 -0.00091 0.00391 D7 -0.01621 -0.05906 -0.01971 -0.00904 0.02171 D8 0.01538 -0.04294 -0.24209 0.00313 0.00145 D9 -0.00019 -0.00026 -0.00067 -0.00041 0.00012 D10 -0.00892 -0.04317 -0.19071 0.00473 0.00016 D11 0.00017 0.00111 0.00242 0.00095 0.00021 D12 -0.00263 -0.00028 -0.01398 0.00043 0.00018 D13 0.00218 -0.00268 -0.02219 -0.00073 0.00026 A6 A7 A8 A9 A10 A6 0.29826 A7 -0.00250 7.13228 A8 0.00399 -6.75278 7.39339 A9 -0.00186 0.30564 0.15496 0.94060 A10 -0.00117 -0.02280 -0.01406 0.00253 0.19526 A11 -0.00382 0.12152 -0.16147 0.20844 -0.00721 A12 0.00034 0.00005 0.00048 -0.00736 -0.00644 A13 0.00070 0.00772 -0.03198 -0.05650 -0.00050 A14 -0.00076 -0.00848 -0.03688 -0.03787 -0.00196 D1 -0.00062 0.01366 -0.19096 -0.08472 -0.00260 D2 0.00105 -0.00553 -0.03898 0.07924 0.00084 D3 -0.00879 -0.01137 0.09770 0.03134 -0.00725 D4 -0.00456 0.00051 -0.07405 -0.01430 -0.00695 D5 -0.02715 -0.00074 -0.00143 -0.00169 0.00013 D6 -0.00060 -0.11645 0.11777 -0.09302 0.06636 D7 0.00196 0.33540 -0.05041 0.28231 -0.06976 D8 0.00463 0.14828 -0.18993 -0.04213 0.04835 D9 0.00019 -0.11590 0.13169 -0.03009 -0.00482 D10 0.00162 0.17474 0.04542 0.28769 -0.03132 D11 -0.00030 -0.02139 0.02262 -0.00307 -0.02616 D12 0.00058 0.00702 -0.08730 -0.17261 -0.00149 D13 0.00105 -0.01629 0.17477 0.13033 0.00681 A11 A12 A13 A14 D1 A11 0.65223 A12 0.14174 0.29830 A13 -0.00266 0.00591 0.26198 A14 -0.01593 -0.02231 0.09043 0.26332 D1 -0.01707 -0.00083 -0.00005 0.00004 0.15284 D2 -0.03769 -0.00171 0.00196 -0.00172 0.10834 D3 0.00776 -0.00076 0.00131 0.00239 0.00167 D4 -0.00332 -0.00078 -0.00188 -0.00210 -0.00187 D5 -0.00166 0.00031 -0.00010 -0.00079 0.01698 D6 0.04392 -0.00779 0.01083 0.00243 -0.00015 D7 -0.23894 0.00640 -0.01443 -0.04224 -0.03598 D8 -0.21763 -0.02831 0.02848 -0.04094 0.05907 D9 -0.00179 0.01781 0.00016 0.00107 0.00023 D10 -0.06148 -0.03131 -0.00165 -0.05645 -0.02010 D11 0.03136 0.02716 -0.00400 0.00464 -0.00026 D12 -0.10395 0.00463 -0.02021 -0.05181 -0.00413 D13 -0.00329 0.00864 0.05243 0.01504 0.00634 D2 D3 D4 D5 D6 D2 0.22491 D3 -0.00435 0.15170 D4 -0.00140 -0.03156 0.13621 D5 0.03696 -0.01956 -0.01554 0.09907 D6 0.00126 0.00038 -0.00219 0.00015 0.88584 D7 0.16814 -0.07388 -0.07339 -0.00476 -0.89211 D8 0.18366 -0.00907 0.00524 -0.00273 0.25396 D9 -0.00004 0.00062 -0.00315 -0.00101 0.22437 D10 0.09630 0.01652 -0.01049 -0.00244 0.00626 D11 0.00009 -0.00051 -0.00002 -0.00177 0.00248 D12 0.00151 0.00248 -0.00168 -0.00006 -0.00458 D13 0.01282 -0.00297 0.00174 -0.00050 0.00181 D7 D8 D9 D10 D11 D7 1.58440 D8 0.17168 0.94074 D9 -0.22184 -0.14018 0.26465 D10 0.27722 0.42127 0.00553 0.63013 D11 0.00119 -0.00016 0.00328 -0.05851 0.09907 D12 -0.01716 0.05446 -0.00217 -0.02266 -0.01561 D13 0.11650 0.12790 0.00109 0.22104 -0.01939 D12 D13 D12 0.13755 D13 -0.03307 0.15339 ANGLE THETA= 144.24477 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 2.04617 0.00003 0.00000 0.00004 0.00004 2.04621 B2 2.04625 -0.00003 0.00000 -0.00006 -0.00006 2.04619 B3 2.82275 -0.00008 0.00000 -0.00009 -0.00009 2.82266 B4 2.49652 -0.00003 0.00000 -0.00005 -0.00005 2.49647 B5 2.02256 0.00008 0.00000 0.00013 0.00013 2.02268 B6 2.03003 -0.00006 0.00000 -0.00009 -0.00009 2.02994 B7 2.03287 -0.00004 0.00000 -0.00007 -0.00007 2.03281 B8 5.31452 0.00032 0.00000 0.00072 0.00072 5.31524 B9 4.63123 0.00021 0.00000 0.00022 0.00022 4.63145 B10 2.49657 -0.00010 0.00000 -0.00009 -0.00009 2.49648 B11 2.02254 0.00008 0.00000 0.00015 0.00015 2.02269 B12 2.82276 -0.00009 0.00000 -0.00010 -0.00010 2.82266 B13 2.03292 -0.00006 0.00000 -0.00010 -0.00010 2.03282 B14 2.04625 -0.00001 0.00000 -0.00002 -0.00002 2.04623 B15 2.04607 0.00005 0.00000 0.00007 0.00007 2.04614 A1 1.89779 0.00001 0.00000 0.00007 0.00007 1.89785 A2 1.95150 0.00000 0.00000 0.00005 0.00005 1.95155 A3 2.12215 0.00004 0.00000 0.00003 0.00003 2.12217 A4 2.12881 0.00003 0.00000 0.00004 0.00004 2.12885 A5 2.13257 0.00000 0.00000 0.00001 0.00001 2.13258 A6 2.04173 -0.00003 0.00000 -0.00003 -0.00003 2.04170 A7 2.01525 0.00028 0.00000 0.00005 0.00005 2.01530 A8 1.62777 0.00012 0.00000 -0.00001 -0.00001 1.62776 A9 1.62767 0.00027 0.00000 0.00001 0.00001 1.62768 A10 1.42416 0.00007 0.00000 0.00008 0.00008 1.42424 A11 2.12229 0.00001 0.00000 0.00002 0.00002 2.12231 A12 2.09060 0.00003 0.00000 0.00003 0.00003 2.09063 A13 1.96262 0.00005 0.00000 0.00010 0.00010 1.96273 A14 1.95154 0.00002 0.00000 0.00006 0.00006 1.95159 D1 2.17770 0.00003 0.00000 0.00017 0.00017 2.17787 D2 0.74239 -0.00004 0.00000 -0.00016 -0.00016 0.74224 D3 -0.28886 -0.00005 0.00000 -0.00002 -0.00002 -0.28887 D4 2.92116 0.00015 0.00000 0.00028 0.00028 2.92144 D5 2.88617 0.00003 0.00000 0.00011 0.00011 2.88628 D6 1.13713 0.00003 0.00000 0.00007 0.00007 1.13720 D7 1.14459 0.00015 0.00000 0.00007 0.00007 1.14466 D8 -0.97394 0.00001 0.00000 0.00001 0.00001 -0.97393 D9 1.15286 0.00007 0.00000 0.00011 0.00011 1.15297 D10 1.14451 0.00017 0.00000 0.00008 0.00008 1.14459 D11 -1.73468 0.00000 0.00000 -0.00002 -0.00002 -1.73470 D12 -3.39948 -0.00001 0.00000 -0.00001 -0.00001 -3.39949 D13 0.74248 -0.00002 0.00000 -0.00012 -0.00012 0.74236 Item Value Threshold Pt 27 Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.000721 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in energy=-1.098748D-07 Optimization completed. -- Optimized point # 27 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0828 -DE/DX = -0.0004 ! ! B2 1.0828 -DE/DX = -0.0002 ! ! B3 1.4937 -DE/DX = 0.0045 ! ! B4 1.3211 -DE/DX = -0.0008 ! ! B5 1.0704 -DE/DX = -0.0004 ! ! B6 1.0742 -DE/DX = 0.0003 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.8127 -DE/DX = 0.0034 ! ! B9 2.4509 -DE/DX = 0.0128 ! ! B10 1.3211 -DE/DX = -0.0008 ! ! B11 1.0704 -DE/DX = -0.0004 ! ! B12 1.4937 -DE/DX = 0.0045 ! ! B13 1.0757 -DE/DX = 0.0001 ! ! B14 1.0828 -DE/DX = -0.0004 ! ! B15 1.0828 -DE/DX = -0.0002 ! ! A1 108.7388 -DE/DX = 0.0001 ! ! A2 111.8156 -DE/DX = 0.0 ! ! A3 121.5915 -DE/DX = -0.015 ! ! A4 121.9742 -DE/DX = 0.0006 ! ! A5 122.1877 -DE/DX = -0.0015 ! ! A6 116.981 -DE/DX = -0.0004 ! ! A7 115.4681 -DE/DX = -0.0067 ! ! A8 93.2635 -DE/DX = -0.0544 ! ! A9 93.2591 -DE/DX = -0.0564 ! ! A10 81.6031 -DE/DX = 0.0011 ! ! A11 121.5993 -DE/DX = -0.0144 ! ! A12 119.7843 -DE/DX = 0.0008 ! ! A13 112.4559 -DE/DX = 0.0009 ! ! A14 111.8181 -DE/DX = 0.0002 ! ! D1 124.7826 -DE/DX = 0.001 ! ! D2 42.5271 -DE/DX = -0.0004 ! ! D3 -16.5512 -DE/DX = -0.001 ! ! D4 167.3864 -DE/DX = 0.0061 ! ! D5 165.3718 -DE/DX = 0.0014 ! ! D6 65.1567 -DE/DX = -0.0008 ! ! D7 65.5844 -DE/DX = -0.037 ! ! D8 -55.802 -DE/DX = 0.0037 ! ! D9 66.0605 -DE/DX = 0.0006 ! ! D10 65.58 -DE/DX = -0.0315 ! ! D11 -99.3908 -DE/DX = -0.0012 ! ! D12 -194.7767 -DE/DX = 0.0006 ! ! D13 42.5339 -DE/DX = -0.001 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.49115 NET REACTION COORDINATE UP TO THIS POINT = 2.69679 # OF POINTS ALONG THE PATH = 27 # 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 H 1 1.083044( 1) 3 3 H 1 1.082764( 2) 2 108.649( 16) 4 4 C 1 1.495290( 3) 3 111.690( 17) 2 124.462( 30) 0 5 5 C 4 1.320421( 4) 1 121.684( 18) 3 42.361( 31) 0 6 6 H 5 1.070723( 5) 4 121.982( 19) 1 -15.883( 32) 0 7 7 H 5 1.073961( 6) 4 122.207( 20) 1 167.577( 33) 0 8 8 H 4 1.075563( 7) 1 116.961( 21) 5 165.798( 34) 0 9 9 H 5 2.835110( 8) 4 114.930( 22) 1 65.178( 35) 0 10 10 C 5 2.468388( 9) 4 92.896( 23) 1 65.606( 36) 0 11 11 C 10 1.320325( 10) 5 92.897( 24) 4 -55.797( 37) 0 12 12 H 10 1.070735( 11) 5 81.249( 25) 4 66.140( 38) 0 13 13 C 11 1.495282( 12) 10 121.689( 26) 5 65.604( 39) 0 14 14 H 11 1.075491( 13) 10 119.814( 27) 5 -99.798( 40) 0 15 15 H 13 1.082888( 14) 11 112.334( 28) 10 -195.261( 41) 0 16 16 H 13 1.083085( 15) 11 111.693( 29) 10 42.372( 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 1 0 0.000000 0.000000 1.083044 3 1 0 1.025914 0.000000 -0.346237 4 6 0 -0.775021 1.145581 -0.568225 5 6 0 -0.658638 1.501492 -1.834437 6 1 0 0.155598 1.168191 -2.444665 7 1 0 -1.342229 2.185226 -2.301986 8 1 0 -1.596098 1.517628 0.018503 9 1 0 -1.570888 -0.423301 -3.705485 10 6 0 -1.640200 -0.611895 -2.648727 11 6 0 -0.753418 -1.349339 -2.006035 12 1 0 -2.503607 -0.208776 -2.160366 13 6 0 -0.696070 -1.384869 -0.512275 14 1 0 0.090455 -1.753858 -2.536057 15 1 0 -0.109719 -2.216868 -0.142658 16 1 0 -1.685481 -1.437180 -0.074780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083044 0.000000 3 H 1.082764 1.759359 0.000000 4 C 1.495290 2.153997 2.145926 0.000000 5 C 2.460374 3.346637 2.703134 1.320421 0.000000 6 H 2.713903 3.719357 2.554510 2.094657 1.070723 7 H 3.446148 4.246790 3.769386 2.099647 1.073961 8 H 2.202513 2.446215 3.051421 1.075563 2.076651 9 H 4.046911 5.057360 4.266979 3.596831 2.835110 10 C 3.174969 4.121989 3.575478 2.857577 2.468388 11 C 2.532298 3.454094 2.782385 2.879651 2.857563 12 H 3.313430 4.102603 3.973936 2.712418 2.536762 13 C 1.632422 2.224280 2.216001 2.532299 3.174995 14 H 3.084767 4.022697 2.957433 3.609454 3.413315 15 H 2.224161 2.535525 2.499121 3.453953 4.121848 16 H 2.216286 2.499378 3.080720 2.782639 3.575835 6 7 8 9 10 6 H 0.000000 7 H 1.816095 0.000000 8 H 3.042654 2.427923 0.000000 9 H 2.665196 2.970944 4.199515 0.000000 10 C 2.536777 2.834238 3.413346 1.075689 0.000000 11 C 2.712317 3.595474 3.609482 2.100936 1.320325 12 H 3.008029 2.664602 2.924298 1.817520 1.070735 13 C 3.313244 4.045512 3.084844 3.447681 2.460345 14 H 2.924204 4.198066 4.480274 2.428581 2.076522 15 H 4.102225 5.055711 4.022655 4.248015 3.346445 16 H 3.974152 4.266157 2.957631 3.771352 2.703396 11 12 13 14 15 11 C 0.000000 12 H 2.094723 0.000000 13 C 1.495282 2.714146 0.000000 14 H 1.075491 3.042628 2.202378 0.000000 15 H 2.153864 3.719446 1.082888 2.445977 0.000000 16 H 2.146207 2.554990 1.083085 3.051577 1.759417 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.6491 H2-C1-C4=112.3343 H3-C1-C4=111.6896 C1-C4-C5=121.6837 C4-C5-H6=121.9815 C4-C5-H7=122.207 H6-C5-H7=115.7283 C1-C4-H8=116.961 C5-C4-H8=119.8123 C4-C5-H9=114.9296 H6-C5-H9= 69.9544 H7-C5-H9= 86.5662 C4-C5-C10= 92.8956 H6-C5-C10= 81.2496 H7-C5-C10= 98.5317 H9-C5-C10= 22.0378 C5-C10-C11= 92.8973 C5-C10-H12= 81.2486 C11-C10-H12=121.9956 C10-C11-C13=121.6887 C10-C11-H14=119.8139 C13-C11-H14=116.9547 C11-C13-H15=112.3337 C11-C13-H16=111.6931 H15-C13-H16=108.6423 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 -0.786075 1.227133 -0.222390 2 1 0 -1.255350 2.113848 0.185656 3 1 0 -0.821882 1.282621 -1.303139 4 6 0 -1.410875 -0.032120 0.287314 5 6 0 -1.197537 -1.197483 -0.295718 6 1 0 -0.786357 -1.271550 -1.281564 7 1 0 -1.474772 -2.127218 0.164852 8 1 0 -1.844841 0.002252 1.270843 9 1 0 1.477745 -2.126876 -0.165531 10 6 0 1.198917 -1.196019 0.295846 11 6 0 1.410877 -0.030534 -0.287228 12 1 0 0.787808 -1.270760 1.281684 13 6 0 0.784622 1.228077 0.222255 14 1 0 1.844812 0.004302 -1.270676 15 1 0 1.252803 2.115130 -0.185901 16 1 0 0.820460 1.283930 1.303305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5681417 3.9041929 2.4139244 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 231.0454061059 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) = -231.662704063 A.U. after 13 cycles Convg = 0.2795D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004176958 -0.009681293 -0.004399453 2 1 -0.000044871 -0.000480694 -0.000431734 3 1 -0.000211708 -0.000370429 -0.000343281 4 6 -0.000772158 0.000324902 0.000844450 5 6 0.008978157 0.021374958 0.008844780 6 1 -0.000304127 0.000867775 0.000318676 7 1 0.001313100 0.003073072 0.001374161 8 1 0.000339775 0.000411933 0.000611903 9 1 -0.001324487 -0.003402413 0.000076845 10 6 -0.008854693 -0.021263069 -0.009811027 11 6 0.001004743 -0.000640528 -0.000323672 12 1 0.000153152 -0.000640590 -0.000746497 13 6 0.003616675 0.010161325 0.003749773 14 1 -0.000024737 -0.000824684 0.000047293 15 1 0.000012132 0.000529422 0.000230838 16 1 0.000296006 0.000560313 -0.000043056 ------------------------------------------------------------------- Cartesian Forces: Max 0.021374958 RMS 0.005659614 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000432( 1) 3 H 1 -0.000091( 2) 2 0.000092( 16) 4 C 1 0.003805( 3) 3 -0.000037( 17) 2 0.000932( 30) 0 5 C 4 -0.000496( 4) 1 -0.013802( 18) 3 -0.000434( 31) 0 6 H 5 -0.000683( 5) 4 0.000628( 19) 1 -0.001064( 32) 0 7 H 5 0.000522( 6) 4 -0.001564( 20) 1 0.005995( 33) 0 8 H 4 0.000217( 7) 1 -0.000436( 21) 5 0.001363( 34) 0 9 H 5 0.002685( 8) 4 -0.013231( 22) 1 -0.000792( 35) 0 10 C 5 0.014160( 9) 4 -0.040343( 23) 1 -0.033023( 36) 0 11 C 10 -0.000389( 10) 5 -0.048774( 24) 4 0.003875( 37) 0 12 H 10 -0.000705( 11) 5 0.001283( 25) 4 0.000607( 38) 0 13 C 11 0.003817( 12) 10 -0.013234( 26) 5 -0.027691( 39) 0 14 H 11 0.000267( 13) 10 0.000782( 27) 5 -0.001200( 40) 0 15 H 13 -0.000321( 14) 11 0.000754( 28) 10 0.000583( 41) 0 16 H 13 -0.000315( 15) 11 0.000157( 29) 10 -0.001039( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.048774133 RMS 0.012637882 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39145 B2 0.00473 0.39257 B3 0.00491 0.00175 0.48047 B4 -0.00064 0.00608 0.09414 0.50952 B5 -0.00014 0.00101 0.00258 0.00462 0.39481 B6 0.00101 -0.00123 -0.00142 0.00714 0.00336 B7 0.00180 -0.00155 0.00465 0.00914 0.00035 B8 0.00020 -0.00167 0.00312 -0.00132 0.00415 B9 0.00102 0.00325 -0.01012 0.03293 -0.00514 B10 -0.00310 0.00661 0.02691 -0.08624 -0.00017 B11 -0.00271 0.00371 0.00670 -0.00946 -0.00094 B12 -0.00066 -0.00253 -0.07149 0.02693 0.00212 B13 0.00138 -0.00198 -0.00327 0.00542 0.00132 B14 -0.00021 0.00166 -0.00142 -0.00135 0.00012 B15 0.00165 -0.00109 -0.00098 0.00366 -0.00112 A1 0.00313 0.02017 -0.02928 -0.02172 -0.00049 A2 -0.01752 0.01918 0.01323 -0.01384 0.00220 A3 0.00750 0.00326 0.13820 0.07953 -0.01103 A4 -0.00001 0.00100 -0.00621 0.04472 0.00244 A5 0.00189 -0.00034 0.00720 0.04115 -0.01801 A6 -0.00165 0.00490 0.04010 -0.03784 -0.00432 A7 0.00688 0.00152 -0.03628 0.01219 -0.02934 A8 -0.01401 0.03530 0.22481 -0.05235 0.01277 A9 -0.00931 0.03659 0.13884 -0.20475 -0.02009 A10 0.00016 0.00020 0.01567 -0.01964 -0.00057 A11 -0.00143 0.00844 -0.01054 -0.08674 -0.00319 A12 0.00016 0.00016 0.00100 -0.00040 0.00026 A13 -0.00028 -0.00055 0.01177 0.00028 0.00045 A14 -0.00010 0.00016 0.00312 -0.00319 0.00035 D1 0.00732 0.00124 0.02314 -0.03566 -0.00182 D2 -0.00223 -0.00329 -0.01143 -0.02836 -0.00258 D3 -0.00003 0.00159 -0.01554 0.02603 0.01178 D4 0.00010 0.00078 0.01126 -0.01580 -0.00888 D5 -0.00031 0.00034 -0.00237 0.01002 0.00192 D6 0.00061 0.00028 0.00316 -0.00541 -0.00244 D7 -0.00504 0.01326 0.14649 -0.04115 -0.01185 D8 -0.00236 -0.00190 0.04177 -0.03825 -0.00475 D9 0.00058 -0.00111 -0.00006 -0.00132 0.00105 D10 -0.00550 0.01804 0.08818 -0.13797 -0.01032 D11 0.00002 -0.00081 0.00100 0.00020 -0.00108 D12 -0.00100 0.00115 0.03653 0.00346 -0.00040 D13 0.00108 -0.00210 -0.01279 0.00248 0.00087 B6 B7 B8 B9 B10 B6 0.39269 B7 0.00070 0.38784 B8 -0.00246 -0.00465 0.14382 B9 0.00706 0.00769 -0.04952 0.18449 B10 0.00307 0.00289 -0.00774 0.04254 0.51120 B11 0.00107 0.00134 0.00630 -0.01165 -0.00503 B12 -0.00267 -0.00223 0.00275 -0.00994 0.09372 B13 -0.00072 -0.00144 -0.00600 0.01147 0.01215 B14 0.00045 0.00018 -0.00099 0.00263 0.00071 B15 0.00044 0.00148 0.00626 -0.00590 0.00357 A1 -0.00262 0.00028 -0.00294 -0.00230 -0.00069 A2 -0.00312 0.00566 -0.00267 -0.00514 -0.00270 A3 0.01576 -0.01539 0.00809 0.04502 -0.08568 A4 -0.01954 0.00392 -0.00296 -0.00468 0.00286 A5 0.00200 -0.00249 -0.00190 -0.00422 -0.00066 A6 0.00125 0.00115 0.00044 -0.00110 -0.00011 A7 0.03346 0.03437 0.78984 -0.06973 0.05395 A8 -0.00032 0.00039 -0.75268 0.39304 -0.24244 A9 0.03577 0.03411 0.04018 0.34343 -0.08708 A10 0.00047 0.00150 0.00136 0.03474 -0.04178 A11 0.00808 0.00782 0.00423 0.05281 0.11682 A12 0.00013 0.00035 -0.00084 0.00058 0.03922 A13 -0.00085 -0.00081 -0.00198 -0.00380 -0.00449 A14 -0.00070 -0.00110 -0.00207 -0.00593 -0.00549 D1 0.00284 0.00087 0.00058 -0.01486 0.00366 D2 -0.00083 -0.00137 -0.00097 0.01864 0.00565 D3 0.01098 0.00123 0.00478 -0.03844 0.01706 D4 -0.00876 -0.00127 -0.00436 0.01864 -0.00743 D5 -0.00089 0.00612 -0.00029 -0.00154 -0.00046 D6 0.00121 0.00310 -0.02972 0.01312 0.05754 D7 0.01447 0.01535 0.04526 0.14586 -0.20502 D8 -0.00066 0.00028 -0.00211 -0.00050 -0.03996 D9 -0.00135 -0.00101 -0.00242 -0.00484 0.03509 D10 0.01606 0.01797 0.02605 0.12495 -0.03792 D11 0.00017 0.00023 0.00832 -0.00774 0.00159 D12 0.00098 0.00069 0.00010 -0.01396 -0.03783 D13 -0.00245 -0.00153 -0.00253 0.03348 0.00953 B11 B12 B13 B14 B15 B11 0.39304 B12 0.00857 0.48007 B13 0.00155 0.00229 0.38657 B14 -0.00156 0.00423 0.00175 0.39218 B15 0.00047 0.00329 0.00102 0.00392 0.39230 A1 0.00301 0.01453 -0.00270 0.00027 0.00053 A2 0.00259 0.00541 -0.00252 0.00012 0.00107 A3 -0.02113 -0.01233 0.01388 0.00068 0.00191 A4 0.00379 -0.00356 -0.00251 0.00018 0.00025 A5 0.00108 -0.00086 -0.00076 -0.00007 0.00038 A6 0.00011 -0.00116 -0.00012 -0.00032 0.00050 A7 -0.05727 -0.03741 0.05644 0.01004 -0.02030 A8 -0.03569 0.16248 0.00255 -0.00948 0.02467 A9 -0.09294 0.20068 0.05729 0.00246 0.00446 A10 -0.01465 0.01812 -0.00160 0.00015 -0.00211 A11 -0.02383 0.10047 -0.00986 0.01165 -0.00860 A12 0.00393 -0.03855 0.00184 0.00134 -0.00442 A13 0.00172 0.04071 -0.00338 0.00246 -0.01744 A14 0.00370 0.04513 0.00395 -0.01825 0.00266 D1 -0.00464 0.03736 0.00264 -0.00079 0.00022 D2 0.00219 0.02350 -0.00104 -0.00021 -0.00001 D3 -0.00085 -0.01419 -0.00010 -0.00013 -0.00042 D4 0.00204 0.00983 -0.00129 0.00036 0.00071 D5 0.00116 -0.00067 -0.00016 0.00004 0.00093 D6 -0.04192 0.01856 0.00008 0.00340 -0.00135 D7 -0.00408 0.07431 0.03165 -0.00478 0.00279 D8 -0.01811 0.05178 -0.00777 -0.00100 -0.00195 D9 0.00068 -0.00148 0.00286 -0.00042 0.00173 D10 -0.04308 0.15516 0.03557 -0.00035 0.00142 D11 -0.00086 -0.00976 -0.00586 0.00081 -0.00200 D12 -0.00464 0.00475 0.00212 0.00765 0.00968 D13 0.00499 -0.01576 -0.00490 -0.01030 -0.01174 A1 A2 A3 A4 A5 A1 0.25925 A2 0.11707 0.28544 A3 -0.05872 -0.02192 0.65043 A4 -0.00149 0.00026 -0.02005 0.26430 A5 -0.00554 -0.00510 0.03475 0.09137 0.26282 A6 0.00455 0.02307 0.13905 -0.02207 0.00606 A7 -0.00486 -0.01024 0.07126 -0.00330 0.00292 A8 -0.05348 -0.03348 0.15844 0.03362 0.01402 A9 -0.03065 -0.05092 -0.04614 0.02127 -0.00166 A10 -0.00180 -0.00255 -0.00894 -0.00322 0.00272 A11 -0.00276 0.00845 -0.00826 0.00055 -0.00275 A12 -0.00002 0.00063 0.00307 -0.00092 0.00060 A13 -0.00228 -0.00292 -0.00825 -0.00008 0.00014 A14 0.00028 0.00061 0.00529 -0.00005 -0.00014 D1 -0.02539 -0.05852 -0.09668 -0.00156 0.00142 D2 0.03616 -0.03147 -0.11321 -0.00231 -0.00094 D3 0.00196 0.00232 0.00237 -0.01397 -0.05149 D4 -0.00396 -0.00107 -0.00913 0.05033 0.01892 D5 0.00481 -0.01077 -0.03117 -0.00457 0.00413 D6 0.00025 -0.00041 -0.00699 -0.00091 0.00391 D7 -0.01621 -0.05906 -0.01971 -0.00904 0.02171 D8 0.01538 -0.04294 -0.24209 0.00313 0.00145 D9 -0.00019 -0.00026 -0.00067 -0.00041 0.00012 D10 -0.00892 -0.04317 -0.19071 0.00473 0.00016 D11 0.00017 0.00111 0.00242 0.00095 0.00021 D12 -0.00263 -0.00028 -0.01398 0.00043 0.00018 D13 0.00218 -0.00268 -0.02219 -0.00073 0.00026 A6 A7 A8 A9 A10 A6 0.29826 A7 -0.00250 7.13228 A8 0.00399 -6.75278 7.39339 A9 -0.00186 0.30564 0.15496 0.94060 A10 -0.00117 -0.02280 -0.01406 0.00253 0.19526 A11 -0.00382 0.12152 -0.16147 0.20844 -0.00721 A12 0.00034 0.00005 0.00048 -0.00736 -0.00644 A13 0.00070 0.00772 -0.03198 -0.05650 -0.00050 A14 -0.00076 -0.00848 -0.03688 -0.03787 -0.00196 D1 -0.00062 0.01366 -0.19096 -0.08472 -0.00260 D2 0.00105 -0.00553 -0.03898 0.07924 0.00084 D3 -0.00879 -0.01137 0.09770 0.03134 -0.00725 D4 -0.00456 0.00051 -0.07405 -0.01430 -0.00695 D5 -0.02715 -0.00074 -0.00143 -0.00169 0.00013 D6 -0.00060 -0.11645 0.11777 -0.09302 0.06636 D7 0.00196 0.33540 -0.05041 0.28231 -0.06976 D8 0.00463 0.14828 -0.18993 -0.04213 0.04835 D9 0.00019 -0.11590 0.13169 -0.03009 -0.00482 D10 0.00162 0.17474 0.04542 0.28769 -0.03132 D11 -0.00030 -0.02139 0.02262 -0.00307 -0.02616 D12 0.00058 0.00702 -0.08730 -0.17261 -0.00149 D13 0.00105 -0.01629 0.17477 0.13033 0.00681 A11 A12 A13 A14 D1 A11 0.65223 A12 0.14174 0.29830 A13 -0.00266 0.00591 0.26198 A14 -0.01593 -0.02231 0.09043 0.26332 D1 -0.01707 -0.00083 -0.00005 0.00004 0.15284 D2 -0.03769 -0.00171 0.00196 -0.00172 0.10834 D3 0.00776 -0.00076 0.00131 0.00239 0.00167 D4 -0.00332 -0.00078 -0.00188 -0.00210 -0.00187 D5 -0.00166 0.00031 -0.00010 -0.00079 0.01698 D6 0.04392 -0.00779 0.01083 0.00243 -0.00015 D7 -0.23894 0.00640 -0.01443 -0.04224 -0.03598 D8 -0.21763 -0.02831 0.02848 -0.04094 0.05907 D9 -0.00179 0.01781 0.00016 0.00107 0.00023 D10 -0.06148 -0.03131 -0.00165 -0.05645 -0.02010 D11 0.03136 0.02716 -0.00400 0.00464 -0.00026 D12 -0.10395 0.00463 -0.02021 -0.05181 -0.00413 D13 -0.00329 0.00864 0.05243 0.01504 0.00634 D2 D3 D4 D5 D6 D2 0.22491 D3 -0.00435 0.15170 D4 -0.00140 -0.03156 0.13621 D5 0.03696 -0.01956 -0.01554 0.09907 D6 0.00126 0.00038 -0.00219 0.00015 0.88584 D7 0.16814 -0.07388 -0.07339 -0.00476 -0.89211 D8 0.18366 -0.00907 0.00524 -0.00273 0.25396 D9 -0.00004 0.00062 -0.00315 -0.00101 0.22437 D10 0.09630 0.01652 -0.01049 -0.00244 0.00626 D11 0.00009 -0.00051 -0.00002 -0.00177 0.00248 D12 0.00151 0.00248 -0.00168 -0.00006 -0.00458 D13 0.01282 -0.00297 0.00174 -0.00050 0.00181 D7 D8 D9 D10 D11 D7 1.58440 D8 0.17168 0.94074 D9 -0.22184 -0.14018 0.26465 D10 0.27722 0.42127 0.00553 0.63013 D11 0.00119 -0.00016 0.00328 -0.05851 0.09907 D12 -0.01716 0.05446 -0.00217 -0.02266 -0.01561 D13 0.11650 0.12790 0.00109 0.22104 -0.01939 D12 D13 D12 0.13755 D13 -0.03307 0.15339 ANGLE THETA= 147.95357 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 48 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04666 -0.00011 0.00000 -0.00017 -0.00017 2.04649 B2 2.04613 0.00012 0.00000 0.00016 0.00016 2.04629 B3 2.82569 -0.00012 0.00000 -0.00023 -0.00023 2.82545 B4 2.49523 0.00006 0.00000 0.00018 0.00018 2.49541 B5 2.02337 -0.00032 0.00000 -0.00051 -0.00051 2.02286 B6 2.02949 0.00022 0.00000 0.00035 0.00035 2.02984 B7 2.03252 0.00014 0.00000 0.00023 0.00023 2.03275 B8 5.35758 -0.00055 0.00000 -0.00043 -0.00043 5.35716 B9 4.66458 0.00026 0.00000 0.00018 0.00018 4.66476 B10 2.49505 0.00031 0.00000 0.00036 0.00036 2.49541 B11 2.02340 -0.00031 0.00000 -0.00053 -0.00053 2.02287 B12 2.82567 -0.00008 0.00000 -0.00023 -0.00023 2.82545 B13 2.03238 0.00020 0.00000 0.00034 0.00034 2.03273 B14 2.04636 0.00004 0.00000 0.00006 0.00006 2.04642 B15 2.04673 -0.00018 0.00000 -0.00030 -0.00030 2.04643 A1 1.89628 0.00002 0.00000 0.00009 0.00009 1.89637 A2 1.94935 0.00003 0.00000 0.00012 0.00012 1.94947 A3 2.12378 -0.00006 0.00000 0.00002 0.00002 2.12380 A4 2.12898 -0.00002 0.00000 -0.00007 -0.00007 2.12891 A5 2.13291 -0.00006 0.00000 -0.00012 -0.00012 2.13279 A6 2.04135 0.00000 0.00000 0.00004 0.00004 2.04139 A7 2.00590 -0.00117 0.00000 -0.00045 -0.00045 2.00545 A8 1.62133 0.00066 0.00000 0.00003 0.00003 1.62137 A9 1.62136 0.00009 0.00000 -0.00006 -0.00006 1.62130 A10 1.41806 0.00007 0.00000 0.00014 0.00014 1.41819 A11 2.12387 0.00010 0.00000 0.00006 0.00006 2.12393 A12 2.09115 -0.00006 0.00000 -0.00013 -0.00013 2.09101 A13 1.96059 -0.00001 0.00000 0.00003 0.00003 1.96062 A14 1.94941 0.00004 0.00000 0.00013 0.00013 1.94954 D1 2.17227 0.00008 0.00000 0.00034 0.00034 2.17261 D2 0.73934 -0.00005 0.00000 -0.00028 -0.00028 0.73906 D3 -0.27722 -0.00006 0.00000 -0.00004 -0.00004 -0.27725 D4 2.92477 0.00014 0.00000 0.00032 0.00032 2.92510 D5 2.89371 0.00000 0.00000 0.00011 0.00011 2.89382 D6 1.13756 0.00002 0.00000 0.00009 0.00009 1.13765 D7 1.14504 0.00007 0.00000 0.00014 0.00014 1.14517 D8 -0.97385 0.00013 0.00000 0.00008 0.00008 -0.97377 D9 1.15436 -0.00004 0.00000 -0.00007 -0.00007 1.15429 D10 1.14501 0.00005 0.00000 0.00008 0.00008 1.14509 D11 -1.74180 -0.00003 0.00000 -0.00004 -0.00004 -1.74184 D12 -3.40794 0.00007 0.00000 0.00015 0.00015 -3.40778 D13 0.73953 -0.00010 0.00000 -0.00031 -0.00031 0.73922 Item Value Threshold Pt 28 Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.000525 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in energy=-1.157153D-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 H 1 1.082956( 1) 3 3 H 1 1.082851( 2) 2 108.654( 16) 4 4 C 1 1.495166( 3) 3 111.697( 17) 2 124.482( 30) 0 5 5 C 4 1.320517( 4) 1 121.685( 18) 3 42.345( 31) 0 6 6 H 5 1.070451( 5) 4 121.977( 19) 1 -15.885( 32) 0 7 7 H 5 1.074144( 6) 4 122.200( 20) 1 167.596( 33) 0 8 8 H 4 1.075688( 7) 1 116.963( 21) 5 165.804( 34) 0 9 9 H 5 2.834885( 8) 4 114.904( 22) 1 65.183( 35) 0 10 10 C 5 2.468483( 9) 4 92.897( 23) 1 65.614( 36) 0 11 11 C 10 1.320515( 10) 5 92.894( 24) 4 -55.793( 37) 0 12 12 H 10 1.070457( 11) 5 81.257( 25) 4 66.136( 38) 0 13 13 C 11 1.495162( 12) 10 121.692( 26) 5 65.609( 39) 0 14 14 H 11 1.075672( 13) 10 119.806( 27) 5 -99.800( 40) 0 15 15 H 13 1.082918( 14) 11 112.335( 28) 10 -195.252( 41) 0 16 16 H 13 1.082925( 15) 11 111.700( 29) 10 42.354( 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 1 0 0.000000 0.000000 1.082956 3 1 0 1.025964 0.000000 -0.346357 4 6 0 -0.775282 1.145162 -0.568386 5 6 0 -0.658950 1.500964 -1.834734 6 1 0 0.155255 1.167906 -2.444659 7 1 0 -1.342747 2.184773 -2.302294 8 1 0 -1.596545 1.517179 0.018329 9 1 0 -1.570978 -0.424904 -3.704442 10 6 0 -1.640150 -0.612761 -2.648873 11 6 0 -0.753145 -1.350025 -2.005891 12 1 0 -2.503473 -0.210015 -2.160665 13 6 0 -0.695919 -1.385440 -0.512244 14 1 0 0.090933 -1.754493 -2.535992 15 1 0 -0.109258 -2.217196 -0.142484 16 1 0 -1.685166 -1.437647 -0.074760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082956 0.000000 3 H 1.082851 1.759414 0.000000 4 C 1.495166 2.153924 2.145968 0.000000 5 C 2.460357 3.346643 2.703164 1.320517 0.000000 6 H 2.713755 3.719163 2.554409 2.094472 1.070451 7 H 3.446267 4.246895 3.769577 2.099820 1.074144 8 H 2.202526 2.446266 3.051619 1.075688 2.076822 9 H 4.046159 5.056450 4.266308 3.596260 2.834885 10 C 3.175231 4.122149 3.575642 2.857747 2.468483 11 C 2.532468 3.454094 2.782418 2.879734 2.857675 12 H 3.313602 4.102750 3.974009 2.712656 2.536917 13 C 1.632832 2.224502 2.216268 2.532468 3.175165 14 H 3.085088 4.022847 2.957538 3.609682 3.413516 15 H 2.224454 2.535665 2.499250 3.454045 4.121963 16 H 2.216348 2.499383 3.080717 2.782527 3.575760 6 7 8 9 10 6 H 0.000000 7 H 1.816121 0.000000 8 H 3.042549 2.428042 0.000000 9 H 2.665329 2.971283 4.198971 0.000000 10 C 2.536919 2.834566 3.413577 1.074384 0.000000 11 C 2.712505 3.595870 3.609660 2.099946 1.320515 12 H 3.008015 2.665024 2.924676 1.816307 1.070457 13 C 3.313351 4.045873 3.085098 3.446518 2.460444 14 H 2.924533 4.198556 4.480622 2.427969 2.076762 15 H 4.102303 5.056046 4.022864 4.246938 3.346614 16 H 3.973974 4.266273 2.957619 3.770050 2.703427 11 12 13 14 15 11 C 0.000000 12 H 2.094571 0.000000 13 C 1.495162 2.714069 0.000000 14 H 1.075672 3.042570 2.202474 0.000000 15 H 2.153801 3.719422 1.082918 2.446028 0.000000 16 H 2.146067 2.554938 1.082925 3.051652 1.759480 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.6543 H2-C1-C4=112.3429 H3-C1-C4=111.6966 C1-C4-C5=121.6846 C4-C5-H6=121.9773 C4-C5-H7=122.2001 H6-C5-H7=115.7383 C1-C4-H8=116.9633 C5-C4-H8=119.8105 C4-C5-H9=114.9037 H6-C5-H9= 69.9732 H7-C5-H9= 86.5939 C4-C5-C10= 92.8974 H6-C5-C10= 81.2568 H7-C5-C10= 98.5408 H9-C5-C10= 22.0102 C5-C10-C11= 92.8939 C5-C10-H12= 81.2566 C11-C10-H12=121.9868 C10-C11-C13=121.6923 C10-C11-H14=119.8062 C13-C11-H14=116.9601 C11-C13-H15=112.3355 C11-C13-H16=111.7003 H15-C13-H16=108.6575 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 -0.786011 1.227289 -0.222345 2 1 0 -1.254915 2.114092 0.185704 3 1 0 -0.821637 1.282816 -1.303185 4 6 0 -1.410914 -0.031769 0.287349 5 6 0 -1.197845 -1.197243 -0.295777 6 1 0 -0.786931 -1.271266 -1.281443 7 1 0 -1.475549 -2.127017 0.164859 8 1 0 -1.844904 0.002633 1.271002 9 1 0 1.477356 -2.126111 -0.165101 10 6 0 1.198713 -1.196453 0.295762 11 6 0 1.410907 -0.030775 -0.287272 12 1 0 0.787848 -1.271038 1.281412 13 6 0 0.785102 1.227866 0.222336 14 1 0 1.844914 0.003951 -1.270890 15 1 0 1.253370 2.114864 -0.185915 16 1 0 0.820731 1.283595 1.303240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5681600 3.9036915 2.4137458 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 231.0420580683 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) = -231.662706424 A.U. after 9 cycles Convg = 0.2567D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004134775 -0.009813743 -0.004502311 2 1 -0.000045483 -0.000477905 -0.000375654 3 1 -0.000271857 -0.000361558 -0.000318376 4 6 -0.000849151 0.000420450 0.000780935 5 6 0.008725902 0.021490238 0.009019044 6 1 -0.000159133 0.000804559 0.000188117 7 1 0.001397422 0.002973064 0.001421256 8 1 0.000409350 0.000379124 0.000561221 9 1 -0.001256652 -0.003212184 -0.000866533 10 6 -0.008592422 -0.021648547 -0.008875470 11 6 0.000945683 -0.000564980 -0.000515269 12 1 -0.000013155 -0.000550774 -0.000634675 13 6 0.003781184 0.010257336 0.003768058 14 1 -0.000124612 -0.000777366 0.000117159 15 1 -0.000013511 0.000548639 0.000233795 16 1 0.000201210 0.000533646 -0.000001295 ------------------------------------------------------------------- Cartesian Forces: Max 0.021648547 RMS 0.005665030 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000376( 1) 3 H 1 -0.000156( 2) 2 0.000093( 16) 4 C 1 0.003875( 3) 3 -0.000045( 17) 2 0.000927( 30) 0 5 C 4 -0.000610( 4) 1 -0.013883( 18) 3 -0.000420( 31) 0 6 H 5 -0.000479( 5) 4 0.000658( 19) 1 -0.001048( 32) 0 7 H 5 0.000384( 6) 4 -0.001544( 20) 1 0.005971( 33) 0 8 H 4 0.000125( 7) 1 -0.000437( 21) 5 0.001361( 34) 0 9 H 5 0.003158( 8) 4 -0.008712( 22) 1 -0.000851( 35) 0 10 C 5 0.013914( 9) 4 -0.045254( 23) 1 -0.033161( 36) 0 11 C 10 -0.000610( 10) 5 -0.049219( 24) 4 0.003928( 37) 0 12 H 10 -0.000486( 11) 5 0.001253( 25) 4 0.000587( 38) 0 13 C 11 0.003880( 12) 10 -0.013313( 26) 5 -0.027898( 39) 0 14 H 11 0.000137( 13) 10 0.000795( 27) 5 -0.001199( 40) 0 15 H 13 -0.000349( 14) 11 0.000780( 28) 10 0.000564( 41) 0 16 H 13 -0.000210( 15) 11 0.000157( 29) 10 -0.000998( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.049218634 RMS 0.012996688 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) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39046 B2 0.00571 0.39161 B3 0.00612 0.00035 0.48212 B4 -0.00267 0.00843 0.09147 0.51382 B5 -0.00204 0.00275 0.00706 -0.00284 0.39264 B6 0.00215 -0.00226 -0.00445 0.01218 0.00443 B7 0.00255 -0.00222 0.00262 0.01250 0.00101 B8 -0.00474 0.00294 0.01345 -0.01853 -0.00240 B9 0.00080 0.00387 -0.01565 0.04203 -0.00961 B10 -0.00472 0.00870 0.02187 -0.07802 -0.00818 B11 -0.00462 0.00544 0.01151 -0.01746 -0.00291 B12 0.00091 -0.00432 -0.06999 0.02452 0.00752 B13 0.00248 -0.00296 -0.00614 0.01019 0.00238 B14 -0.00013 0.00161 -0.00203 -0.00034 -0.00005 B15 0.00051 -0.00001 0.00130 -0.00015 -0.00271 A1 0.00367 0.01959 -0.02922 -0.02179 0.00104 A2 -0.01703 0.01866 0.01308 -0.01356 0.00345 A3 0.00355 0.00763 0.13615 0.08274 -0.02339 A4 0.00016 0.00077 -0.00554 0.04361 0.00340 A5 0.00188 -0.00036 0.00765 0.04040 -0.01772 A6 -0.00159 0.00484 0.04008 -0.03781 -0.00419 A7 -0.01524 0.01849 0.06380 -0.15358 -0.02124 A8 -0.00778 0.03603 0.11508 0.12866 -0.04611 A9 -0.02528 0.05446 0.12801 -0.18759 -0.07190 A10 0.00015 0.00026 0.01501 -0.01855 -0.00106 A11 -0.00534 0.01277 -0.01254 -0.08360 -0.01543 A12 -0.00019 0.00052 0.00126 -0.00084 -0.00055 A13 -0.00018 -0.00069 0.01238 -0.00071 0.00114 A14 -0.00012 0.00018 0.00312 -0.00319 0.00030 D1 0.00667 0.00194 0.02298 -0.03543 -0.00373 D2 -0.00168 -0.00390 -0.01108 -0.02892 -0.00082 D3 0.00017 0.00135 -0.01518 0.02545 0.01260 D4 0.00015 0.00077 0.01072 -0.01491 -0.00913 D5 -0.00036 0.00039 -0.00242 0.01010 0.00177 D6 0.00223 -0.00137 0.00191 -0.00329 0.00119 D7 -0.01478 0.02396 0.14285 -0.03557 -0.04140 D8 -0.00174 -0.00265 0.04299 -0.04024 -0.00218 D9 0.00097 -0.00150 -0.00046 -0.00063 0.00186 D10 -0.01318 0.02663 0.08312 -0.12996 -0.03515 D11 -0.00002 -0.00077 0.00103 0.00015 -0.00116 D12 -0.00149 0.00170 0.03608 0.00418 -0.00206 D13 0.00224 -0.00341 -0.01181 0.00090 0.00479 B6 B7 B8 B9 B10 B6 0.39222 B7 0.00042 0.38767 B8 0.00101 -0.00244 0.12495 B9 0.01038 0.00994 -0.05866 0.19527 B10 0.00865 0.00664 -0.02558 0.05526 0.52435 B11 0.00199 0.00190 0.00013 -0.01670 -0.01377 B12 -0.00629 -0.00464 0.01534 -0.01595 0.08862 B13 -0.00119 -0.00173 -0.00261 0.01457 0.01742 B14 0.00061 0.00029 -0.00123 0.00359 0.00199 B15 0.00130 0.00203 0.00173 -0.00782 -0.00033 A1 -0.00361 -0.00037 0.00072 -0.00350 -0.00140 A2 -0.00391 0.00513 0.00039 -0.00585 -0.00289 A3 0.02392 -0.00996 -0.02111 0.05689 -0.07673 A4 -0.02022 0.00346 -0.00085 -0.00631 0.00114 A5 0.00178 -0.00264 -0.00133 -0.00504 -0.00167 A6 0.00116 0.00109 0.00078 -0.00117 -0.00013 A7 0.02065 0.02497 0.77978 -0.21114 -0.14739 A8 0.04617 0.03222 -0.86232 0.58496 -0.00186 A9 0.07020 0.05706 -0.08165 0.39628 -0.04512 A10 0.00084 0.00175 0.00036 0.03600 -0.04027 A11 0.01617 0.01321 -0.02471 0.06455 0.12563 A12 0.00063 0.00069 -0.00287 0.00082 0.03902 A13 -0.00135 -0.00114 -0.00049 -0.00512 -0.00595 A14 -0.00066 -0.00108 -0.00218 -0.00589 -0.00547 D1 0.00408 0.00169 -0.00397 -0.01324 0.00473 D2 -0.00200 -0.00215 0.00318 0.01687 0.00426 D3 0.01042 0.00085 0.00666 -0.03953 0.01602 D4 -0.00856 -0.00113 -0.00480 0.01955 -0.00626 D5 -0.00079 0.00619 -0.00065 -0.00136 -0.00029 D6 -0.00105 0.00161 -0.02060 0.01213 0.05857 D7 0.03392 0.02828 -0.02498 0.17257 -0.18610 D8 -0.00242 -0.00090 0.00375 -0.00405 -0.04339 D9 -0.00184 -0.00133 -0.00034 -0.00488 0.03558 D10 0.03254 0.02896 -0.03237 0.15010 -0.01807 D11 0.00022 0.00027 0.00811 -0.00772 0.00157 D12 0.00209 0.00143 -0.00378 -0.01213 -0.03628 D13 -0.00507 -0.00327 0.00665 0.02925 0.00602 B11 B12 B13 B14 B15 B11 0.39130 B12 0.01433 0.48131 B13 0.00246 -0.00114 0.38610 B14 -0.00178 0.00354 0.00189 0.39226 B15 -0.00105 0.00610 0.00186 0.00388 0.39122 A1 0.00461 0.01445 -0.00365 0.00011 0.00135 A2 0.00388 0.00512 -0.00328 0.00000 0.00177 A3 -0.03422 -0.01356 0.02164 0.00214 -0.00463 A4 0.00484 -0.00286 -0.00314 0.00002 0.00071 A5 0.00142 -0.00036 -0.00097 -0.00014 0.00050 A6 0.00025 -0.00119 -0.00020 -0.00033 0.00058 A7 -0.04207 0.07807 0.04513 0.00025 -0.02523 A8 -0.10477 0.04049 0.04582 0.00643 0.00283 A9 -0.14797 0.19290 0.08996 0.00879 -0.02276 A10 -0.01521 0.01740 -0.00126 0.00026 -0.00232 A11 -0.03679 0.09927 -0.00218 0.01310 -0.01508 A12 0.00310 -0.03817 0.00232 0.00140 -0.00489 A13 0.00248 0.04134 -0.00384 0.00233 -0.01712 A14 0.00365 0.04514 0.00398 -0.01824 0.00264 D1 -0.00665 0.03735 0.00382 -0.00058 -0.00080 D2 0.00406 0.02375 -0.00215 -0.00043 0.00091 D3 0.00003 -0.01385 -0.00063 -0.00025 0.00000 D4 0.00174 0.00923 -0.00110 0.00043 0.00063 D5 0.00100 -0.00072 -0.00007 0.00006 0.00085 D6 -0.03820 0.01678 -0.00208 0.00314 0.00074 D7 -0.03530 0.07281 0.05012 -0.00140 -0.01297 D8 -0.01533 0.05296 -0.00944 -0.00138 -0.00066 D9 0.00150 -0.00203 0.00239 -0.00047 0.00221 D10 -0.06944 0.15158 0.05122 0.00267 -0.01163 D11 -0.00094 -0.00972 -0.00581 0.00081 -0.00205 D12 -0.00641 0.00438 0.00317 0.00786 0.00881 D13 0.00917 -0.01498 -0.00738 -0.01079 -0.00970 A1 A2 A3 A4 A5 A1 0.25912 A2 0.11691 0.28526 A3 -0.05815 -0.02094 0.64978 A4 -0.00139 0.00030 -0.02130 0.26452 A5 -0.00544 -0.00504 0.03374 0.09150 0.26288 A6 0.00454 0.02305 0.13916 -0.02206 0.00606 A7 0.02375 0.01109 -0.17796 0.02157 0.01310 A8 -0.08009 -0.05106 0.40808 0.00329 -0.00042 A9 -0.02889 -0.04731 -0.04325 0.01546 -0.00609 A10 -0.00195 -0.00264 -0.00750 -0.00342 0.00263 A11 -0.00218 0.00942 -0.00898 -0.00068 -0.00374 A12 0.00014 0.00078 0.00203 -0.00091 0.00057 A13 -0.00217 -0.00287 -0.00945 0.00011 0.00024 A14 0.00028 0.00062 0.00527 -0.00005 -0.00015 D1 -0.02525 -0.05834 -0.09718 -0.00172 0.00128 D2 0.03610 -0.03160 -0.11327 -0.00212 -0.00080 D3 0.00199 0.00230 0.00185 -0.01384 -0.05140 D4 -0.00409 -0.00116 -0.00789 0.05018 0.01885 D5 0.00481 -0.01077 -0.03111 -0.00459 0.00412 D6 -0.00047 -0.00110 -0.00213 -0.00099 0.00403 D7 -0.01447 -0.05644 -0.02447 -0.01174 0.01942 D8 0.01549 -0.04297 -0.24395 0.00359 0.00173 D9 -0.00039 -0.00045 0.00074 -0.00046 0.00013 D10 -0.00804 -0.04142 -0.18965 0.00198 -0.00196 D11 0.00018 0.00113 0.00231 0.00096 0.00021 D12 -0.00260 -0.00019 -0.01363 0.00022 0.00003 D13 0.00210 -0.00292 -0.02283 -0.00025 0.00061 A6 A7 A8 A9 A10 A6 0.29826 A7 -0.00020 8.35242 A8 0.00211 -9.01091 10.70416 A9 -0.00146 -0.76379 1.24960 0.97690 A10 -0.00118 -0.03900 0.00826 0.00892 0.19541 A11 -0.00371 -0.12515 0.08533 0.21101 -0.00579 A12 0.00035 -0.01203 0.00843 -0.01146 -0.00641 A13 0.00071 0.02687 -0.05627 -0.06193 -0.00066 A14 -0.00075 -0.00938 -0.03606 -0.03795 -0.00196 D1 -0.00060 -0.02305 -0.15584 -0.08598 -0.00240 D2 0.00103 0.03063 -0.07584 0.07817 0.00063 D3 -0.00879 0.00759 0.07638 0.02875 -0.00738 D4 -0.00457 -0.00981 -0.05850 -0.00887 -0.00684 D5 -0.02715 -0.00410 0.00222 -0.00136 0.00015 D6 -0.00068 -0.06303 0.08366 -0.07389 0.06623 D7 0.00225 -0.24741 0.52013 0.27559 -0.06651 D8 0.00463 0.20872 -0.25878 -0.05129 0.04793 D9 0.00017 -0.10537 0.12683 -0.02442 -0.00483 D10 0.00182 -0.33630 0.56718 0.30367 -0.02828 D11 -0.00030 -0.02256 0.02335 -0.00351 -0.02616 D12 0.00059 -0.02835 -0.05007 -0.17035 -0.00127 D13 0.00102 0.06651 0.08828 0.12576 0.00630 A11 A12 A13 A14 D1 A11 0.65145 A12 0.14070 0.29818 A13 -0.00384 0.00590 0.26214 A14 -0.01596 -0.02232 0.09043 0.26332 D1 -0.01758 -0.00101 -0.00020 0.00004 0.15270 D2 -0.03774 -0.00157 0.00214 -0.00172 0.10839 D3 0.00726 -0.00071 0.00143 0.00239 0.00162 D4 -0.00209 -0.00074 -0.00200 -0.00209 -0.00170 D5 -0.00160 0.00030 -0.00011 -0.00079 0.01699 D6 0.04876 -0.00724 0.01084 0.00246 0.00069 D7 -0.24382 0.00374 -0.01705 -0.04231 -0.03764 D8 -0.21946 -0.02820 0.02887 -0.04094 0.05888 D9 -0.00038 0.01794 0.00014 0.00107 0.00046 D10 -0.06057 -0.03329 -0.00422 -0.05649 -0.02075 D11 0.03125 0.02715 -0.00400 0.00464 -0.00028 D12 -0.10361 0.00451 -0.02040 -0.05181 -0.00413 D13 -0.00391 0.00892 0.05288 0.01504 0.00637 D2 D3 D4 D5 D6 D2 0.22494 D3 -0.00426 0.15177 D4 -0.00158 -0.03167 0.13628 D5 0.03695 -0.01957 -0.01552 0.09907 D6 0.00060 0.00019 -0.00238 0.00020 0.88335 D7 0.16846 -0.07488 -0.07053 -0.00466 -0.87975 D8 0.18397 -0.00881 0.00491 -0.00277 0.25340 D9 -0.00023 0.00055 -0.00318 -0.00099 0.22374 D10 0.09584 0.01531 -0.00790 -0.00229 0.01550 D11 0.00011 -0.00050 -0.00001 -0.00177 0.00253 D12 0.00144 0.00238 -0.00149 -0.00004 -0.00402 D13 0.01296 -0.00275 0.00131 -0.00053 0.00046 D7 D8 D9 D10 D11 D7 1.56552 D8 0.16797 0.94160 D9 -0.21831 -0.14038 0.26449 D10 0.27323 0.41696 0.00826 0.63712 D11 0.00090 -0.00015 0.00330 -0.05873 0.09906 D12 -0.01677 0.05411 -0.00200 -0.02162 -0.01563 D13 0.11601 0.12870 0.00068 0.21896 -0.01936 D12 D13 D12 0.13766 D13 -0.03330 0.15387 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 146.95893 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 46 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04649 -0.00001 0.00002 -0.00003 -0.00001 2.04648 B2 2.04629 0.00001 -0.00002 0.00004 0.00002 2.04631 B3 2.82545 0.00002 0.00003 0.00002 0.00004 2.82550 B4 2.49541 -0.00003 -0.00002 -0.00002 -0.00004 2.49537 B5 2.02286 0.00001 0.00006 -0.00004 0.00002 2.02288 B6 2.02984 -0.00001 -0.00004 0.00003 -0.00001 2.02983 B7 2.03275 -0.00001 -0.00003 0.00001 -0.00001 2.03274 B8 5.35716 0.00001 0.00004 -0.00022 -0.00018 5.35698 B9 4.66476 0.00001 -0.00003 0.00002 0.00000 4.66475 B10 2.49541 -0.00007 -0.00004 -0.00004 -0.00008 2.49533 B11 2.02287 0.00002 0.00006 -0.00004 0.00002 2.02289 B12 2.82545 0.00002 0.00003 0.00002 0.00004 2.82549 B13 2.03273 -0.00001 -0.00004 0.00003 -0.00001 2.03271 B14 2.04642 0.00000 -0.00001 0.00001 0.00000 2.04642 B15 2.04643 0.00000 0.00003 -0.00003 0.00001 2.04644 A1 1.89637 0.00000 -0.00001 -0.00001 -0.00002 1.89636 A2 1.94947 0.00000 -0.00001 -0.00001 -0.00003 1.94945 A3 2.12380 0.00000 0.00000 -0.00001 -0.00001 2.12379 A4 2.12891 0.00001 0.00001 0.00002 0.00003 2.12893 A5 2.13279 0.00001 0.00001 0.00000 0.00001 2.13280 A6 2.04139 0.00000 0.00000 -0.00001 -0.00001 2.04138 A7 2.00545 0.00017 0.00005 0.00002 0.00007 2.00552 A8 1.62137 -0.00009 0.00000 0.00000 0.00000 1.62137 A9 1.62130 -0.00001 0.00001 0.00000 0.00001 1.62131 A10 1.41819 -0.00001 -0.00001 0.00000 -0.00002 1.41818 A11 2.12393 -0.00002 -0.00001 0.00000 -0.00001 2.12392 A12 2.09101 0.00001 0.00002 0.00000 0.00002 2.09103 A13 1.96062 0.00000 0.00000 -0.00001 -0.00001 1.96061 A14 1.94954 -0.00001 -0.00001 -0.00001 -0.00003 1.94951 D1 2.17261 -0.00003 -0.00004 -0.00006 -0.00010 2.17251 D2 0.73906 0.00002 0.00003 0.00004 0.00007 0.73913 D3 -0.27725 0.00001 0.00000 -0.00001 -0.00001 -0.27726 D4 2.92510 -0.00002 -0.00004 -0.00001 -0.00005 2.92505 D5 2.89382 0.00000 -0.00001 -0.00001 -0.00003 2.89379 D6 1.13765 0.00000 -0.00001 0.00000 -0.00001 1.13764 D7 1.14517 -0.00002 -0.00002 -0.00001 -0.00003 1.14515 D8 -0.97377 -0.00002 -0.00001 -0.00001 -0.00002 -0.97378 D9 1.15429 0.00002 0.00001 0.00002 0.00002 1.15431 D10 1.14509 -0.00001 -0.00001 -0.00001 -0.00002 1.14508 D11 -1.74184 0.00000 0.00001 0.00001 0.00001 -1.74183 D12 -3.40778 -0.00003 -0.00002 -0.00003 -0.00005 -3.40783 D13 0.73922 0.00004 0.00004 0.00005 0.00009 0.73931 Item Value Threshold Pt 28 Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000176 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in energy=-1.774628D-08 Optimization completed. -- Optimized point # 28 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0829 -DE/DX = -0.0004 ! ! B2 1.0829 -DE/DX = -0.0002 ! ! B3 1.4952 -DE/DX = 0.0039 ! ! B4 1.3205 -DE/DX = -0.0006 ! ! B5 1.0705 -DE/DX = -0.0005 ! ! B6 1.0741 -DE/DX = 0.0004 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.8348 -DE/DX = 0.0032 ! ! B9 2.4685 -DE/DX = 0.0139 ! ! B10 1.3205 -DE/DX = -0.0006 ! ! B11 1.0705 -DE/DX = -0.0005 ! ! B12 1.4952 -DE/DX = 0.0039 ! ! B13 1.0757 -DE/DX = 0.0001 ! ! B14 1.0829 -DE/DX = -0.0003 ! ! B15 1.0829 -DE/DX = -0.0002 ! ! A1 108.6532 -DE/DX = 0.0001 ! ! A2 111.6952 -DE/DX = 0.0 ! ! A3 121.684 -DE/DX = -0.0139 ! ! A4 121.9788 -DE/DX = 0.0007 ! ! A5 122.2006 -DE/DX = -0.0015 ! ! A6 116.9627 -DE/DX = -0.0004 ! ! A7 114.9079 -DE/DX = -0.0087 ! ! A8 92.8974 -DE/DX = -0.0453 ! ! A9 92.8944 -DE/DX = -0.0492 ! ! A10 81.2555 -DE/DX = 0.0013 ! ! A11 121.6917 -DE/DX = -0.0133 ! ! A12 119.8071 -DE/DX = 0.0008 ! ! A13 112.3347 -DE/DX = 0.0008 ! ! A14 111.6988 -DE/DX = 0.0002 ! ! D1 124.4759 -DE/DX = 0.0009 ! ! D2 42.3492 -DE/DX = -0.0004 ! ! D3 -15.8857 -DE/DX = -0.001 ! ! D4 167.5928 -DE/DX = 0.006 ! ! D5 165.8021 -DE/DX = 0.0014 ! ! D6 65.1821 -DE/DX = -0.0009 ! ! D7 65.6121 -DE/DX = -0.0332 ! ! D8 -55.7937 -DE/DX = 0.0039 ! ! D9 66.1373 -DE/DX = 0.0006 ! ! D10 65.608 -DE/DX = -0.0279 ! ! D11 -99.7993 -DE/DX = -0.0012 ! ! D12 -195.2544 -DE/DX = 0.0006 ! ! D13 42.3594 -DE/DX = -0.001 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.58958 NET REACTION COORDINATE UP TO THIS POINT = 2.79676 # 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 H 1 1.082954( 1) 3 3 H 1 1.083094( 2) 2 108.567( 16) 4 4 C 1 1.496673( 3) 3 111.576( 17) 2 124.167( 30) 0 5 5 C 4 1.319983( 4) 1 121.775( 18) 3 42.173( 31) 0 6 6 H 5 1.070290( 5) 4 121.980( 19) 1 -15.223( 32) 0 7 7 H 5 1.074265( 6) 4 122.208( 20) 1 167.797( 33) 0 8 8 H 4 1.075768( 7) 1 116.947( 21) 5 166.229( 34) 0 9 9 H 5 2.856277( 8) 4 114.336( 22) 1 65.207( 35) 0 10 10 C 5 2.486081( 9) 4 92.533( 23) 1 65.640( 36) 0 11 11 C 10 1.319972( 10) 5 92.528( 24) 4 -55.784( 37) 0 12 12 H 10 1.070296( 11) 5 80.909( 25) 4 66.209( 38) 0 13 13 C 11 1.496671( 12) 10 121.784( 26) 5 65.635( 39) 0 14 14 H 11 1.075807( 13) 10 119.824( 27) 5 -100.207( 40) 0 15 15 H 13 1.083056( 14) 11 112.209( 28) 10 -195.729( 41) 0 16 16 H 13 1.082908( 15) 11 111.580( 29) 10 42.185( 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 1 0 0.000000 0.000000 1.082954 3 1 0 1.026722 0.000000 -0.344868 4 6 0 -0.770616 1.151581 -0.565725 5 6 0 -0.648550 1.516327 -1.828426 6 1 0 0.161705 1.177970 -2.440408 7 1 0 -1.327317 2.207348 -2.292982 8 1 0 -1.589589 1.526188 0.022689 9 1 0 -1.571494 -0.425358 -3.708945 10 6 0 -1.640168 -0.609051 -2.653085 11 6 0 -0.752396 -1.341923 -2.007264 12 1 0 -2.500058 -0.199481 -2.164848 13 6 0 -0.695928 -1.375761 -0.512041 14 1 0 0.090434 -1.750780 -2.536258 15 1 0 -0.113230 -2.210870 -0.143172 16 1 0 -1.686308 -1.427696 -0.077137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082954 0.000000 3 H 1.083094 1.758646 0.000000 4 C 1.496673 2.153632 2.146005 0.000000 5 C 2.462318 3.346043 2.703096 1.319983 0.000000 6 H 2.714655 3.718581 2.554830 2.093885 1.070290 7 H 3.448466 4.246304 3.769487 2.099518 1.074265 8 H 2.203760 2.445446 3.051136 1.075768 2.076602 9 H 4.050531 5.060912 4.271847 3.606657 2.856277 10 C 3.178042 4.125419 3.579261 2.865836 2.486081 11 C 2.529025 3.452000 2.780212 2.880265 2.865722 12 H 3.313102 4.103450 3.973701 2.715425 2.546617 13 C 1.624568 2.218343 2.210925 2.529015 3.177937 14 H 3.083182 4.021456 2.957035 3.612216 3.423610 15 H 2.218393 2.530643 2.495620 3.452069 4.125366 16 H 2.210859 2.495548 3.077422 2.780266 3.579277 6 7 8 9 10 6 H 0.000000 7 H 1.816188 0.000000 8 H 3.042224 2.427982 0.000000 9 H 2.680267 2.999285 4.211170 0.000000 10 C 2.546649 2.856510 3.423678 1.073918 0.000000 11 C 2.715337 3.606867 3.612154 2.099222 1.319972 12 H 3.009699 2.680404 2.931246 1.815899 1.070296 13 C 3.312956 4.050811 3.083159 3.448199 2.462418 14 H 2.931184 4.211410 4.484328 2.427744 2.076577 15 H 4.103306 5.061259 4.021535 4.246096 3.346196 16 H 3.973625 4.272281 2.957152 3.769336 2.703298 11 12 13 14 15 11 C 0.000000 12 H 2.093879 0.000000 13 C 1.496671 2.714827 0.000000 14 H 1.075807 3.042223 2.203737 0.000000 15 H 2.153704 3.718845 1.083056 2.445409 0.000000 16 H 2.145912 2.555237 1.082908 3.050979 1.758492 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.5668 H2-C1-C4=112.2091 H3-C1-C4=111.5758 C1-C4-C5=121.775 C4-C5-H6=121.9803 C4-C5-H7=122.2078 H6-C5-H7=115.7485 C1-C4-H8=116.9467 C5-C4-H8=119.8289 C4-C5-H9=114.3358 H6-C5-H9= 69.7119 H7-C5-H9= 87.0423 C4-C5-C10= 92.5331 H6-C5-C10= 80.9105 H7-C5-C10= 98.8852 H9-C5-C10= 21.8067 C5-C10-C11= 92.5276 C5-C10-H12= 80.9086 C11-C10-H12=121.9801 C10-C11-C13=121.7844 C10-C11-H14=119.8244 C13-C11-H14=116.9422 C11-C13-H15=112.2089 C11-C13-H16=111.5799 H15-C13-H16=108.5591 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 0.781721 1.227314 0.221138 2 1 0 1.251745 2.113913 -0.186060 3 1 0 0.819987 1.282274 1.302159 4 6 0 1.410942 -0.031378 -0.288573 5 6 0 1.206996 -1.196824 0.296660 6 1 0 0.791236 -1.272298 1.280005 7 1 0 1.490675 -2.125599 -0.162632 8 1 0 1.846854 0.004863 -1.271398 9 1 0 -1.490915 -2.125074 0.162692 10 6 0 -1.207259 -1.196700 -0.296612 11 6 0 -1.410924 -0.031152 0.288489 12 1 0 -0.791475 -1.272380 -1.279939 13 6 0 -0.781479 1.227453 -0.221156 14 1 0 -1.846891 0.005220 1.271327 15 1 0 -1.251376 2.114195 0.186148 16 1 0 -0.819827 1.282605 -1.301979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5691731 3.8897797 2.4087892 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 230.9607229839 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) = -231.663921276 A.U. after 13 cycles Convg = 0.1988D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003440653 -0.008111906 -0.004179001 2 1 -0.000013067 -0.000427790 -0.000264996 3 1 -0.000339644 -0.000328629 -0.000301591 4 6 -0.000703646 0.000539470 0.001044207 5 6 0.008229687 0.020769182 0.008779111 6 1 -0.000009157 0.000824001 0.000121371 7 1 0.001448124 0.002878830 0.001488868 8 1 0.000448270 0.000342727 0.000535719 9 1 -0.001213257 -0.003165146 -0.001189996 10 6 -0.008184079 -0.020885608 -0.008336950 11 6 0.000993142 -0.000923733 -0.000452217 12 1 -0.000180172 -0.000553227 -0.000594785 13 6 0.003097536 0.008741240 0.002962992 14 1 -0.000186216 -0.000729386 0.000171766 15 1 -0.000027989 0.000500050 0.000199554 16 1 0.000081121 0.000529925 0.000015948 ------------------------------------------------------------------- Cartesian Forces: Max 0.020885608 RMS 0.005346148 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000265( 1) 3 H 1 -0.000226( 2) 2 0.000027( 16) 4 C 1 0.003077( 3) 3 -0.000112( 17) 2 0.000830( 30) 0 5 C 4 -0.000447( 4) 1 -0.012598( 18) 3 -0.000500( 31) 0 6 H 5 -0.000337( 5) 4 0.000689( 19) 1 -0.001169( 32) 0 7 H 5 0.000293( 6) 4 -0.001562( 20) 1 0.005931( 33) 0 8 H 4 0.000071( 7) 1 -0.000460( 21) 5 0.001343( 34) 0 9 H 5 0.003327( 8) 4 -0.007224( 22) 1 -0.001041( 35) 0 10 C 5 0.015147( 9) 4 -0.038534( 23) 1 -0.028658( 36) 0 11 C 10 -0.000428( 10) 5 -0.040916( 24) 4 0.004175( 37) 0 12 H 10 -0.000338( 11) 5 0.001411( 25) 4 0.000604( 38) 0 13 C 11 0.003073( 12) 10 -0.012023( 26) 5 -0.023746( 39) 0 14 H 11 0.000047( 13) 10 0.000798( 27) 5 -0.001170( 40) 0 15 H 13 -0.000333( 14) 11 0.000691( 28) 10 0.000486( 41) 0 16 H 13 -0.000093( 15) 11 0.000091( 29) 10 -0.001002( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.040915774 RMS 0.011155757 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39046 B2 0.00571 0.39161 B3 0.00612 0.00035 0.48212 B4 -0.00267 0.00843 0.09147 0.51382 B5 -0.00204 0.00275 0.00706 -0.00284 0.39264 B6 0.00215 -0.00226 -0.00445 0.01218 0.00443 B7 0.00255 -0.00222 0.00262 0.01250 0.00101 B8 -0.00474 0.00294 0.01345 -0.01853 -0.00240 B9 0.00080 0.00387 -0.01565 0.04203 -0.00961 B10 -0.00472 0.00870 0.02187 -0.07802 -0.00818 B11 -0.00462 0.00544 0.01151 -0.01746 -0.00291 B12 0.00091 -0.00432 -0.06999 0.02452 0.00752 B13 0.00248 -0.00296 -0.00614 0.01019 0.00238 B14 -0.00013 0.00161 -0.00203 -0.00034 -0.00005 B15 0.00051 -0.00001 0.00130 -0.00015 -0.00271 A1 0.00367 0.01959 -0.02922 -0.02179 0.00104 A2 -0.01703 0.01866 0.01308 -0.01356 0.00345 A3 0.00355 0.00763 0.13615 0.08274 -0.02339 A4 0.00016 0.00077 -0.00554 0.04361 0.00340 A5 0.00188 -0.00036 0.00765 0.04040 -0.01772 A6 -0.00159 0.00484 0.04008 -0.03781 -0.00419 A7 -0.01524 0.01849 0.06380 -0.15358 -0.02124 A8 -0.00778 0.03603 0.11508 0.12866 -0.04611 A9 -0.02528 0.05446 0.12801 -0.18759 -0.07190 A10 0.00015 0.00026 0.01501 -0.01855 -0.00106 A11 -0.00534 0.01277 -0.01254 -0.08360 -0.01543 A12 -0.00019 0.00052 0.00126 -0.00084 -0.00055 A13 -0.00018 -0.00069 0.01238 -0.00071 0.00114 A14 -0.00012 0.00018 0.00312 -0.00319 0.00030 D1 0.00667 0.00194 0.02298 -0.03543 -0.00373 D2 -0.00168 -0.00390 -0.01108 -0.02892 -0.00082 D3 0.00017 0.00135 -0.01518 0.02545 0.01260 D4 0.00015 0.00077 0.01072 -0.01491 -0.00913 D5 -0.00036 0.00039 -0.00242 0.01010 0.00177 D6 0.00223 -0.00137 0.00191 -0.00329 0.00119 D7 -0.01478 0.02396 0.14285 -0.03557 -0.04140 D8 -0.00174 -0.00265 0.04299 -0.04024 -0.00218 D9 0.00097 -0.00150 -0.00046 -0.00063 0.00186 D10 -0.01318 0.02663 0.08312 -0.12996 -0.03515 D11 -0.00002 -0.00077 0.00103 0.00015 -0.00116 D12 -0.00149 0.00170 0.03608 0.00418 -0.00206 D13 0.00224 -0.00341 -0.01181 0.00090 0.00479 B6 B7 B8 B9 B10 B6 0.39222 B7 0.00042 0.38767 B8 0.00101 -0.00244 0.12495 B9 0.01038 0.00994 -0.05866 0.19527 B10 0.00865 0.00664 -0.02558 0.05526 0.52435 B11 0.00199 0.00190 0.00013 -0.01670 -0.01377 B12 -0.00629 -0.00464 0.01534 -0.01595 0.08862 B13 -0.00119 -0.00173 -0.00261 0.01457 0.01742 B14 0.00061 0.00029 -0.00123 0.00359 0.00199 B15 0.00130 0.00203 0.00173 -0.00782 -0.00033 A1 -0.00361 -0.00037 0.00072 -0.00350 -0.00140 A2 -0.00391 0.00513 0.00039 -0.00585 -0.00289 A3 0.02392 -0.00996 -0.02111 0.05689 -0.07673 A4 -0.02022 0.00346 -0.00085 -0.00631 0.00114 A5 0.00178 -0.00264 -0.00133 -0.00504 -0.00167 A6 0.00116 0.00109 0.00078 -0.00117 -0.00013 A7 0.02065 0.02497 0.77978 -0.21114 -0.14739 A8 0.04617 0.03222 -0.86232 0.58496 -0.00186 A9 0.07020 0.05706 -0.08165 0.39628 -0.04512 A10 0.00084 0.00175 0.00036 0.03600 -0.04027 A11 0.01617 0.01321 -0.02471 0.06455 0.12563 A12 0.00063 0.00069 -0.00287 0.00082 0.03902 A13 -0.00135 -0.00114 -0.00049 -0.00512 -0.00595 A14 -0.00066 -0.00108 -0.00218 -0.00589 -0.00547 D1 0.00408 0.00169 -0.00397 -0.01324 0.00473 D2 -0.00200 -0.00215 0.00318 0.01687 0.00426 D3 0.01042 0.00085 0.00666 -0.03953 0.01602 D4 -0.00856 -0.00113 -0.00480 0.01955 -0.00626 D5 -0.00079 0.00619 -0.00065 -0.00136 -0.00029 D6 -0.00105 0.00161 -0.02060 0.01213 0.05857 D7 0.03392 0.02828 -0.02498 0.17257 -0.18610 D8 -0.00242 -0.00090 0.00375 -0.00405 -0.04339 D9 -0.00184 -0.00133 -0.00034 -0.00488 0.03558 D10 0.03254 0.02896 -0.03237 0.15010 -0.01807 D11 0.00022 0.00027 0.00811 -0.00772 0.00157 D12 0.00209 0.00143 -0.00378 -0.01213 -0.03628 D13 -0.00507 -0.00327 0.00665 0.02925 0.00602 B11 B12 B13 B14 B15 B11 0.39130 B12 0.01433 0.48131 B13 0.00246 -0.00114 0.38610 B14 -0.00178 0.00354 0.00189 0.39226 B15 -0.00105 0.00610 0.00186 0.00388 0.39122 A1 0.00461 0.01445 -0.00365 0.00011 0.00135 A2 0.00388 0.00512 -0.00328 0.00000 0.00177 A3 -0.03422 -0.01356 0.02164 0.00214 -0.00463 A4 0.00484 -0.00286 -0.00314 0.00002 0.00071 A5 0.00142 -0.00036 -0.00097 -0.00014 0.00050 A6 0.00025 -0.00119 -0.00020 -0.00033 0.00058 A7 -0.04207 0.07807 0.04513 0.00025 -0.02523 A8 -0.10477 0.04049 0.04582 0.00643 0.00283 A9 -0.14797 0.19290 0.08996 0.00879 -0.02276 A10 -0.01521 0.01740 -0.00126 0.00026 -0.00232 A11 -0.03679 0.09927 -0.00218 0.01310 -0.01508 A12 0.00310 -0.03817 0.00232 0.00140 -0.00489 A13 0.00248 0.04134 -0.00384 0.00233 -0.01712 A14 0.00365 0.04514 0.00398 -0.01824 0.00264 D1 -0.00665 0.03735 0.00382 -0.00058 -0.00080 D2 0.00406 0.02375 -0.00215 -0.00043 0.00091 D3 0.00003 -0.01385 -0.00063 -0.00025 0.00000 D4 0.00174 0.00923 -0.00110 0.00043 0.00063 D5 0.00100 -0.00072 -0.00007 0.00006 0.00085 D6 -0.03820 0.01678 -0.00208 0.00314 0.00074 D7 -0.03530 0.07281 0.05012 -0.00140 -0.01297 D8 -0.01533 0.05296 -0.00944 -0.00138 -0.00066 D9 0.00150 -0.00203 0.00239 -0.00047 0.00221 D10 -0.06944 0.15158 0.05122 0.00267 -0.01163 D11 -0.00094 -0.00972 -0.00581 0.00081 -0.00205 D12 -0.00641 0.00438 0.00317 0.00786 0.00881 D13 0.00917 -0.01498 -0.00738 -0.01079 -0.00970 A1 A2 A3 A4 A5 A1 0.25912 A2 0.11691 0.28526 A3 -0.05815 -0.02094 0.64978 A4 -0.00139 0.00030 -0.02130 0.26452 A5 -0.00544 -0.00504 0.03374 0.09150 0.26288 A6 0.00454 0.02305 0.13916 -0.02206 0.00606 A7 0.02375 0.01109 -0.17796 0.02157 0.01310 A8 -0.08009 -0.05106 0.40808 0.00329 -0.00042 A9 -0.02889 -0.04731 -0.04325 0.01546 -0.00609 A10 -0.00195 -0.00264 -0.00750 -0.00342 0.00263 A11 -0.00218 0.00942 -0.00898 -0.00068 -0.00374 A12 0.00014 0.00078 0.00203 -0.00091 0.00057 A13 -0.00217 -0.00287 -0.00945 0.00011 0.00024 A14 0.00028 0.00062 0.00527 -0.00005 -0.00015 D1 -0.02525 -0.05834 -0.09718 -0.00172 0.00128 D2 0.03610 -0.03160 -0.11327 -0.00212 -0.00080 D3 0.00199 0.00230 0.00185 -0.01384 -0.05140 D4 -0.00409 -0.00116 -0.00789 0.05018 0.01885 D5 0.00481 -0.01077 -0.03111 -0.00459 0.00412 D6 -0.00047 -0.00110 -0.00213 -0.00099 0.00403 D7 -0.01447 -0.05644 -0.02447 -0.01174 0.01942 D8 0.01549 -0.04297 -0.24395 0.00359 0.00173 D9 -0.00039 -0.00045 0.00074 -0.00046 0.00013 D10 -0.00804 -0.04142 -0.18965 0.00198 -0.00196 D11 0.00018 0.00113 0.00231 0.00096 0.00021 D12 -0.00260 -0.00019 -0.01363 0.00022 0.00003 D13 0.00210 -0.00292 -0.02283 -0.00025 0.00061 A6 A7 A8 A9 A10 A6 0.29826 A7 -0.00020 8.35242 A8 0.00211 -9.01091 10.70416 A9 -0.00146 -0.76379 1.24960 0.97690 A10 -0.00118 -0.03900 0.00826 0.00892 0.19541 A11 -0.00371 -0.12515 0.08533 0.21101 -0.00579 A12 0.00035 -0.01203 0.00843 -0.01146 -0.00641 A13 0.00071 0.02687 -0.05627 -0.06193 -0.00066 A14 -0.00075 -0.00938 -0.03606 -0.03795 -0.00196 D1 -0.00060 -0.02305 -0.15584 -0.08598 -0.00240 D2 0.00103 0.03063 -0.07584 0.07817 0.00063 D3 -0.00879 0.00759 0.07638 0.02875 -0.00738 D4 -0.00457 -0.00981 -0.05850 -0.00887 -0.00684 D5 -0.02715 -0.00410 0.00222 -0.00136 0.00015 D6 -0.00068 -0.06303 0.08366 -0.07389 0.06623 D7 0.00225 -0.24741 0.52013 0.27559 -0.06651 D8 0.00463 0.20872 -0.25878 -0.05129 0.04793 D9 0.00017 -0.10537 0.12683 -0.02442 -0.00483 D10 0.00182 -0.33630 0.56718 0.30367 -0.02828 D11 -0.00030 -0.02256 0.02335 -0.00351 -0.02616 D12 0.00059 -0.02835 -0.05007 -0.17035 -0.00127 D13 0.00102 0.06651 0.08828 0.12576 0.00630 A11 A12 A13 A14 D1 A11 0.65145 A12 0.14070 0.29818 A13 -0.00384 0.00590 0.26214 A14 -0.01596 -0.02232 0.09043 0.26332 D1 -0.01758 -0.00101 -0.00020 0.00004 0.15270 D2 -0.03774 -0.00157 0.00214 -0.00172 0.10839 D3 0.00726 -0.00071 0.00143 0.00239 0.00162 D4 -0.00209 -0.00074 -0.00200 -0.00209 -0.00170 D5 -0.00160 0.00030 -0.00011 -0.00079 0.01699 D6 0.04876 -0.00724 0.01084 0.00246 0.00069 D7 -0.24382 0.00374 -0.01705 -0.04231 -0.03764 D8 -0.21946 -0.02820 0.02887 -0.04094 0.05888 D9 -0.00038 0.01794 0.00014 0.00107 0.00046 D10 -0.06057 -0.03329 -0.00422 -0.05649 -0.02075 D11 0.03125 0.02715 -0.00400 0.00464 -0.00028 D12 -0.10361 0.00451 -0.02040 -0.05181 -0.00413 D13 -0.00391 0.00892 0.05288 0.01504 0.00637 D2 D3 D4 D5 D6 D2 0.22494 D3 -0.00426 0.15177 D4 -0.00158 -0.03167 0.13628 D5 0.03695 -0.01957 -0.01552 0.09907 D6 0.00060 0.00019 -0.00238 0.00020 0.88335 D7 0.16846 -0.07488 -0.07053 -0.00466 -0.87975 D8 0.18397 -0.00881 0.00491 -0.00277 0.25340 D9 -0.00023 0.00055 -0.00318 -0.00099 0.22374 D10 0.09584 0.01531 -0.00790 -0.00229 0.01550 D11 0.00011 -0.00050 -0.00001 -0.00177 0.00253 D12 0.00144 0.00238 -0.00149 -0.00004 -0.00402 D13 0.01296 -0.00275 0.00131 -0.00053 0.00046 D7 D8 D9 D10 D11 D7 1.56552 D8 0.16797 0.94160 D9 -0.21831 -0.14038 0.26449 D10 0.27323 0.41696 0.00826 0.63712 D11 0.00090 -0.00015 0.00330 -0.05873 0.09906 D12 -0.01677 0.05411 -0.00200 -0.02162 -0.01563 D13 0.11601 0.12870 0.00068 0.21896 -0.01936 D12 D13 D12 0.13766 D13 -0.03330 0.15387 ANGLE THETA= 145.33114 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 45 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04649 0.00008 0.00000 0.00014 0.00014 2.04663 B2 2.04675 -0.00011 0.00000 -0.00022 -0.00022 2.04653 B3 2.82830 -0.00014 0.00000 -0.00024 -0.00024 2.82806 B4 2.49441 0.00008 0.00000 0.00014 0.00014 2.49454 B5 2.02255 0.00014 0.00000 0.00027 0.00027 2.02283 B6 2.03007 -0.00010 0.00000 -0.00019 -0.00019 2.02988 B7 2.03291 -0.00006 0.00000 -0.00012 -0.00012 2.03279 B8 5.39758 0.00035 0.00000 0.00102 0.00102 5.39860 B9 4.69801 0.00020 0.00000 0.00019 0.00019 4.69820 B10 2.49438 0.00003 0.00000 0.00013 0.00013 2.49451 B11 2.02257 0.00014 0.00000 0.00030 0.00030 2.02286 B12 2.82830 -0.00015 0.00000 -0.00024 -0.00024 2.82806 B13 2.03298 -0.00010 0.00000 -0.00020 -0.00020 2.03278 B14 2.04668 -0.00002 0.00000 -0.00004 -0.00004 2.04664 B15 2.04640 0.00008 0.00000 0.00013 0.00013 2.04653 A1 1.89485 0.00002 0.00000 0.00012 0.00012 1.89496 A2 1.94737 0.00004 0.00000 0.00017 0.00017 1.94753 A3 2.12537 0.00004 0.00000 0.00003 0.00003 2.12541 A4 2.12896 -0.00002 0.00000 -0.00007 -0.00007 2.12889 A5 2.13293 -0.00003 0.00000 -0.00005 -0.00005 2.13288 A6 2.04111 -0.00001 0.00000 0.00002 0.00002 2.04113 A7 1.99554 0.00025 0.00000 0.00003 0.00003 1.99557 A8 1.61501 0.00016 0.00000 -0.00001 -0.00001 1.61499 A9 1.61491 0.00031 0.00000 0.00002 0.00002 1.61493 A10 1.41212 0.00010 0.00000 0.00018 0.00018 1.41230 A11 2.12554 0.00000 0.00000 0.00001 0.00001 2.12554 A12 2.09133 0.00001 0.00000 -0.00002 -0.00002 2.09131 A13 1.95841 0.00003 0.00000 0.00011 0.00011 1.95852 A14 1.94744 0.00004 0.00000 0.00015 0.00015 1.94758 D1 2.16713 0.00009 0.00000 0.00044 0.00044 2.16757 D2 0.73606 -0.00008 0.00000 -0.00033 -0.00033 0.73573 D3 -0.26569 -0.00006 0.00000 -0.00005 -0.00005 -0.26574 D4 2.92860 0.00017 0.00000 0.00044 0.00044 2.92904 D5 2.90124 0.00003 0.00000 0.00014 0.00014 2.90138 D6 1.13808 0.00001 0.00000 0.00008 0.00008 1.13816 D7 1.14563 0.00018 0.00000 0.00012 0.00012 1.14575 D8 -0.97362 0.00002 0.00000 0.00003 0.00003 -0.97359 D9 1.15556 0.00005 0.00000 0.00008 0.00008 1.15565 D10 1.14555 0.00019 0.00000 0.00013 0.00013 1.14568 D11 -1.74895 0.00001 0.00000 0.00000 0.00000 -1.74895 D12 -3.41612 0.00005 0.00000 0.00014 0.00014 -3.41598 D13 0.73627 -0.00012 0.00000 -0.00039 -0.00039 0.73588 Item Value Threshold Pt 29 Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.001022 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in energy=-9.209297D-08 Optimization completed. -- Optimized point # 29 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.083 -DE/DX = -0.0003 ! ! B2 1.083 -DE/DX = -0.0002 ! ! B3 1.4965 -DE/DX = 0.0031 ! ! B4 1.3201 -DE/DX = -0.0004 ! ! B5 1.0704 -DE/DX = -0.0003 ! ! B6 1.0742 -DE/DX = 0.0003 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.8568 -DE/DX = 0.0033 ! ! B9 2.4862 -DE/DX = 0.0151 ! ! B10 1.32 -DE/DX = -0.0004 ! ! B11 1.0705 -DE/DX = -0.0003 ! ! B12 1.4965 -DE/DX = 0.0031 ! ! B13 1.0757 -DE/DX = 0.0 ! ! B14 1.083 -DE/DX = -0.0003 ! ! B15 1.083 -DE/DX = -0.0001 ! ! A1 108.5735 -DE/DX = 0.0 ! ! A2 111.5853 -DE/DX = -0.0001 ! ! A3 121.7768 -DE/DX = -0.0126 ! ! A4 121.9762 -DE/DX = 0.0007 ! ! A5 122.205 -DE/DX = -0.0016 ! ! A6 116.9479 -DE/DX = -0.0005 ! ! A7 114.3376 -DE/DX = -0.0072 ! ! A8 92.5322 -DE/DX = -0.0385 ! ! A9 92.5286 -DE/DX = -0.0409 ! ! A10 80.9188 -DE/DX = 0.0014 ! ! A11 121.7847 -DE/DX = -0.012 ! ! A12 119.8233 -DE/DX = 0.0008 ! ! A13 112.2152 -DE/DX = 0.0007 ! ! A14 111.5882 -DE/DX = 0.0001 ! ! D1 124.1926 -DE/DX = 0.0008 ! ! D2 42.154 -DE/DX = -0.0005 ! ! D3 -15.2257 -DE/DX = -0.0012 ! ! D4 167.8216 -DE/DX = 0.0059 ! ! D5 166.2367 -DE/DX = 0.0013 ! ! D6 65.2117 -DE/DX = -0.001 ! ! D7 65.6467 -DE/DX = -0.0287 ! ! D8 -55.7825 -DE/DX = 0.0042 ! ! D9 66.2137 -DE/DX = 0.0006 ! ! D10 65.6427 -DE/DX = -0.0237 ! ! D11 -100.2075 -DE/DX = -0.0012 ! ! D12 -195.7211 -DE/DX = 0.0005 ! ! D13 42.163 -DE/DX = -0.001 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.74633 NET REACTION COORDINATE UP TO THIS POINT = 2.89673 # OF POINTS ALONG THE PATH = 29 # 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 H 1 1.083485( 1) 3 3 H 1 1.082583( 2) 2 108.508( 16) 4 4 C 1 1.497634( 3) 3 111.498( 17) 2 123.959( 30) 0 5 5 C 4 1.319763( 4) 1 121.873( 18) 3 41.921( 31) 0 6 6 H 5 1.071080( 5) 4 121.964( 19) 1 -14.574( 32) 0 7 7 H 5 1.073739( 6) 4 122.206( 20) 1 168.103( 33) 0 8 8 H 4 1.075478( 7) 1 116.937( 21) 5 166.687( 34) 0 9 9 H 5 2.880456( 8) 4 113.783( 22) 1 65.250( 35) 0 10 10 C 5 2.504050( 9) 4 92.165( 23) 1 65.695( 36) 0 11 11 C 10 1.319713( 10) 5 92.167( 24) 4 -55.768( 37) 0 12 12 H 10 1.071054( 11) 5 80.604( 25) 4 66.304( 38) 0 13 13 C 11 1.497635( 12) 10 121.876( 26) 5 65.693( 39) 0 14 14 H 11 1.075301( 13) 10 119.838( 27) 5 -100.614( 40) 0 15 15 H 13 1.083049( 14) 11 112.109( 28) 10 -196.172( 41) 0 16 16 H 13 1.083404( 15) 11 111.496( 29) 10 41.922( 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 1 0 0.000000 0.000000 1.083485 3 1 0 1.026589 0.000000 -0.343659 4 6 0 -0.767538 1.155776 -0.563893 5 6 0 -0.640264 1.528785 -1.823433 6 1 0 0.167544 1.185855 -2.437484 7 1 0 -1.313865 2.226307 -2.284562 8 1 0 -1.584327 1.532354 0.025766 9 1 0 -1.572167 -0.432854 -3.715670 10 6 0 -1.639888 -0.610396 -2.657055 11 6 0 -0.750362 -1.337532 -2.007702 12 1 0 -2.498027 -0.194845 -2.169128 13 6 0 -0.695102 -1.369105 -0.511420 14 1 0 0.091169 -1.749959 -2.534961 15 1 0 -0.115003 -2.205998 -0.142516 16 1 0 -1.686933 -1.420342 -0.078512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083485 0.000000 3 H 1.082583 1.758017 0.000000 4 C 1.497634 2.153785 2.145510 0.000000 5 C 2.464149 3.346235 2.702834 1.319763 0.000000 6 H 2.715815 3.719078 2.555056 2.094188 1.071080 7 H 3.449914 4.245754 3.768457 2.098859 1.073739 8 H 2.204284 2.444785 3.049830 1.075478 2.076247 9 H 4.057742 5.068625 4.279176 3.620064 2.880456 10 C 3.181471 4.129583 3.582525 2.874314 2.504050 11 C 2.526441 3.450720 2.777694 2.881226 2.874343 12 H 3.314094 4.105800 3.974068 2.719475 2.557672 13 C 1.618384 2.213896 2.206085 2.526465 3.181533 14 H 3.081671 4.020425 2.956209 3.614662 3.433865 15 H 2.213586 2.526407 2.492010 3.450345 4.129162 16 H 2.206644 2.492659 3.074227 2.777996 3.582961 6 7 8 9 10 6 H 0.000000 7 H 1.816727 0.000000 8 H 3.042484 2.427413 0.000000 9 H 2.698254 3.030829 4.226172 0.000000 10 C 2.557643 2.879570 3.433947 1.075534 0.000000 11 C 2.719328 3.618720 3.614794 2.100229 1.319713 12 H 3.013903 2.697692 2.938643 1.818146 1.071054 13 C 3.313865 4.056339 3.081843 3.451525 2.464145 14 H 2.938424 4.224631 4.487559 2.428070 2.076071 15 H 4.105043 5.066651 4.020262 4.246739 3.345762 16 H 3.974430 4.278304 2.956318 3.770573 2.703167 11 12 13 14 15 11 C 0.000000 12 H 2.094308 0.000000 13 C 1.497635 2.716141 0.000000 14 H 1.075301 3.042392 2.204085 0.000000 15 H 2.153330 3.718964 1.083049 2.444232 0.000000 16 H 2.146112 2.555463 1.083404 3.050318 1.758499 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.5084 H2-C1-C4=112.1185 H3-C1-C4=111.498 C1-C4-C5=121.8728 C4-C5-H6=121.9636 C4-C5-H7=122.2063 H6-C5-H7=115.7802 C1-C4-H8=116.937 C5-C4-H8=119.837 C4-C5-H9=113.7826 H6-C5-H9= 69.4727 H7-C5-H9= 87.5538 C4-C5-C10= 92.1646 H6-C5-C10= 80.6016 H7-C5-C10= 99.2971 H9-C5-C10= 21.6224 C5-C10-C11= 92.1672 C5-C10-H12= 80.6036 C11-C10-H12=121.9823 C10-C11-C13=121.876 C10-C11-H14=119.8385 C13-C11-H14=116.9319 C11-C13-H15=112.1085 C11-C13-H16=111.4961 H15-C13-H16=108.5237 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 -0.779416 1.226562 -0.220151 2 1 0 -1.250667 2.113451 0.186408 3 1 0 -0.819436 1.280765 -1.300635 4 6 0 -1.411110 -0.031848 0.290019 5 6 0 -1.215526 -1.197462 -0.297233 6 1 0 -0.795321 -1.274090 -1.279459 7 1 0 -1.505379 -2.124575 0.160329 8 1 0 -1.848704 0.005983 1.271718 9 1 0 1.508364 -2.124235 -0.161040 10 6 0 1.216904 -1.195965 0.297368 11 6 0 1.411136 -0.030224 -0.289969 12 1 0 0.796842 -1.273331 1.279570 13 6 0 0.777969 1.227536 0.219982 14 1 0 1.848617 0.008044 -1.271508 15 1 0 1.248027 2.114439 -0.186767 16 1 0 0.817912 1.281953 1.301281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5699800 3.8732809 2.4029189 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 230.8374509814 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) = -231.665082075 A.U. after 13 cycles Convg = 0.2512D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003304024 -0.007022423 -0.003465308 2 1 0.000007341 -0.000344703 -0.000551546 3 1 0.000079471 -0.000242342 -0.000418237 4 6 -0.000360650 0.000768529 0.000862780 5 6 0.008535928 0.019467336 0.008650764 6 1 -0.000424324 0.001064107 0.000438911 7 1 0.001181655 0.003024736 0.001298701 8 1 0.000272213 0.000399457 0.000652425 9 1 -0.001254945 -0.003260546 0.000045202 10 6 -0.008022426 -0.019880661 -0.008844188 11 6 0.000435447 -0.000946894 -0.000425392 12 1 0.000234071 -0.000794678 -0.000902139 13 6 0.002248460 0.007810497 0.002584574 14 1 0.000109170 -0.000860477 -0.000006094 15 1 -0.000064369 0.000377185 0.000214892 16 1 0.000326982 0.000440877 -0.000135347 ------------------------------------------------------------------- Cartesian Forces: Max 0.019880661 RMS 0.005087235 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000552( 1) 3 H 1 0.000208( 2) 2 -0.000015( 16) 4 C 1 0.002554( 3) 3 -0.000207( 17) 2 0.000669( 30) 0 5 C 4 -0.000647( 4) 1 -0.011779( 18) 3 -0.000494( 31) 0 6 H 5 -0.000912( 5) 4 0.000773( 19) 1 -0.001246( 32) 0 7 H 5 0.000666( 6) 4 -0.001500( 20) 1 0.005757( 33) 0 8 H 4 0.000291( 7) 1 -0.000476( 21) 5 0.001307( 34) 0 9 H 5 0.002597( 8) 4 -0.012687( 22) 1 -0.000890( 35) 0 10 C 5 0.016226( 9) 4 -0.026666( 23) 1 -0.025291( 36) 0 11 C 10 -0.000600( 10) 5 -0.034562( 24) 4 0.004599( 37) 0 12 H 10 -0.000907( 11) 5 0.001513( 25) 4 0.000688( 38) 0 13 C 11 0.002572( 12) 10 -0.011169( 26) 5 -0.020525( 39) 0 14 H 11 0.000418( 13) 10 0.000788( 27) 5 -0.001152( 40) 0 15 H 13 -0.000253( 14) 11 0.000662( 28) 10 0.000295( 41) 0 16 H 13 -0.000374( 15) 11 0.000010( 29) 10 -0.000807( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.034561858 RMS 0.009443885 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39046 B2 0.00571 0.39161 B3 0.00612 0.00035 0.48212 B4 -0.00267 0.00843 0.09147 0.51382 B5 -0.00204 0.00275 0.00706 -0.00284 0.39264 B6 0.00215 -0.00226 -0.00445 0.01218 0.00443 B7 0.00255 -0.00222 0.00262 0.01250 0.00101 B8 -0.00474 0.00294 0.01345 -0.01853 -0.00240 B9 0.00080 0.00387 -0.01565 0.04203 -0.00961 B10 -0.00472 0.00870 0.02187 -0.07802 -0.00818 B11 -0.00462 0.00544 0.01151 -0.01746 -0.00291 B12 0.00091 -0.00432 -0.06999 0.02452 0.00752 B13 0.00248 -0.00296 -0.00614 0.01019 0.00238 B14 -0.00013 0.00161 -0.00203 -0.00034 -0.00005 B15 0.00051 -0.00001 0.00130 -0.00015 -0.00271 A1 0.00367 0.01959 -0.02922 -0.02179 0.00104 A2 -0.01703 0.01866 0.01308 -0.01356 0.00345 A3 0.00355 0.00763 0.13615 0.08274 -0.02339 A4 0.00016 0.00077 -0.00554 0.04361 0.00340 A5 0.00188 -0.00036 0.00765 0.04040 -0.01772 A6 -0.00159 0.00484 0.04008 -0.03781 -0.00419 A7 -0.01524 0.01849 0.06380 -0.15358 -0.02124 A8 -0.00778 0.03603 0.11508 0.12866 -0.04611 A9 -0.02528 0.05446 0.12801 -0.18759 -0.07190 A10 0.00015 0.00026 0.01501 -0.01855 -0.00106 A11 -0.00534 0.01277 -0.01254 -0.08360 -0.01543 A12 -0.00019 0.00052 0.00126 -0.00084 -0.00055 A13 -0.00018 -0.00069 0.01238 -0.00071 0.00114 A14 -0.00012 0.00018 0.00312 -0.00319 0.00030 D1 0.00667 0.00194 0.02298 -0.03543 -0.00373 D2 -0.00168 -0.00390 -0.01108 -0.02892 -0.00082 D3 0.00017 0.00135 -0.01518 0.02545 0.01260 D4 0.00015 0.00077 0.01072 -0.01491 -0.00913 D5 -0.00036 0.00039 -0.00242 0.01010 0.00177 D6 0.00223 -0.00137 0.00191 -0.00329 0.00119 D7 -0.01478 0.02396 0.14285 -0.03557 -0.04140 D8 -0.00174 -0.00265 0.04299 -0.04024 -0.00218 D9 0.00097 -0.00150 -0.00046 -0.00063 0.00186 D10 -0.01318 0.02663 0.08312 -0.12996 -0.03515 D11 -0.00002 -0.00077 0.00103 0.00015 -0.00116 D12 -0.00149 0.00170 0.03608 0.00418 -0.00206 D13 0.00224 -0.00341 -0.01181 0.00090 0.00479 B6 B7 B8 B9 B10 B6 0.39222 B7 0.00042 0.38767 B8 0.00101 -0.00244 0.12495 B9 0.01038 0.00994 -0.05866 0.19527 B10 0.00865 0.00664 -0.02558 0.05526 0.52435 B11 0.00199 0.00190 0.00013 -0.01670 -0.01377 B12 -0.00629 -0.00464 0.01534 -0.01595 0.08862 B13 -0.00119 -0.00173 -0.00261 0.01457 0.01742 B14 0.00061 0.00029 -0.00123 0.00359 0.00199 B15 0.00130 0.00203 0.00173 -0.00782 -0.00033 A1 -0.00361 -0.00037 0.00072 -0.00350 -0.00140 A2 -0.00391 0.00513 0.00039 -0.00585 -0.00289 A3 0.02392 -0.00996 -0.02111 0.05689 -0.07673 A4 -0.02022 0.00346 -0.00085 -0.00631 0.00114 A5 0.00178 -0.00264 -0.00133 -0.00504 -0.00167 A6 0.00116 0.00109 0.00078 -0.00117 -0.00013 A7 0.02065 0.02497 0.77978 -0.21114 -0.14739 A8 0.04617 0.03222 -0.86232 0.58496 -0.00186 A9 0.07020 0.05706 -0.08165 0.39628 -0.04512 A10 0.00084 0.00175 0.00036 0.03600 -0.04027 A11 0.01617 0.01321 -0.02471 0.06455 0.12563 A12 0.00063 0.00069 -0.00287 0.00082 0.03902 A13 -0.00135 -0.00114 -0.00049 -0.00512 -0.00595 A14 -0.00066 -0.00108 -0.00218 -0.00589 -0.00547 D1 0.00408 0.00169 -0.00397 -0.01324 0.00473 D2 -0.00200 -0.00215 0.00318 0.01687 0.00426 D3 0.01042 0.00085 0.00666 -0.03953 0.01602 D4 -0.00856 -0.00113 -0.00480 0.01955 -0.00626 D5 -0.00079 0.00619 -0.00065 -0.00136 -0.00029 D6 -0.00105 0.00161 -0.02060 0.01213 0.05857 D7 0.03392 0.02828 -0.02498 0.17257 -0.18610 D8 -0.00242 -0.00090 0.00375 -0.00405 -0.04339 D9 -0.00184 -0.00133 -0.00034 -0.00488 0.03558 D10 0.03254 0.02896 -0.03237 0.15010 -0.01807 D11 0.00022 0.00027 0.00811 -0.00772 0.00157 D12 0.00209 0.00143 -0.00378 -0.01213 -0.03628 D13 -0.00507 -0.00327 0.00665 0.02925 0.00602 B11 B12 B13 B14 B15 B11 0.39130 B12 0.01433 0.48131 B13 0.00246 -0.00114 0.38610 B14 -0.00178 0.00354 0.00189 0.39226 B15 -0.00105 0.00610 0.00186 0.00388 0.39122 A1 0.00461 0.01445 -0.00365 0.00011 0.00135 A2 0.00388 0.00512 -0.00328 0.00000 0.00177 A3 -0.03422 -0.01356 0.02164 0.00214 -0.00463 A4 0.00484 -0.00286 -0.00314 0.00002 0.00071 A5 0.00142 -0.00036 -0.00097 -0.00014 0.00050 A6 0.00025 -0.00119 -0.00020 -0.00033 0.00058 A7 -0.04207 0.07807 0.04513 0.00025 -0.02523 A8 -0.10477 0.04049 0.04582 0.00643 0.00283 A9 -0.14797 0.19290 0.08996 0.00879 -0.02276 A10 -0.01521 0.01740 -0.00126 0.00026 -0.00232 A11 -0.03679 0.09927 -0.00218 0.01310 -0.01508 A12 0.00310 -0.03817 0.00232 0.00140 -0.00489 A13 0.00248 0.04134 -0.00384 0.00233 -0.01712 A14 0.00365 0.04514 0.00398 -0.01824 0.00264 D1 -0.00665 0.03735 0.00382 -0.00058 -0.00080 D2 0.00406 0.02375 -0.00215 -0.00043 0.00091 D3 0.00003 -0.01385 -0.00063 -0.00025 0.00000 D4 0.00174 0.00923 -0.00110 0.00043 0.00063 D5 0.00100 -0.00072 -0.00007 0.00006 0.00085 D6 -0.03820 0.01678 -0.00208 0.00314 0.00074 D7 -0.03530 0.07281 0.05012 -0.00140 -0.01297 D8 -0.01533 0.05296 -0.00944 -0.00138 -0.00066 D9 0.00150 -0.00203 0.00239 -0.00047 0.00221 D10 -0.06944 0.15158 0.05122 0.00267 -0.01163 D11 -0.00094 -0.00972 -0.00581 0.00081 -0.00205 D12 -0.00641 0.00438 0.00317 0.00786 0.00881 D13 0.00917 -0.01498 -0.00738 -0.01079 -0.00970 A1 A2 A3 A4 A5 A1 0.25912 A2 0.11691 0.28526 A3 -0.05815 -0.02094 0.64978 A4 -0.00139 0.00030 -0.02130 0.26452 A5 -0.00544 -0.00504 0.03374 0.09150 0.26288 A6 0.00454 0.02305 0.13916 -0.02206 0.00606 A7 0.02375 0.01109 -0.17796 0.02157 0.01310 A8 -0.08009 -0.05106 0.40808 0.00329 -0.00042 A9 -0.02889 -0.04731 -0.04325 0.01546 -0.00609 A10 -0.00195 -0.00264 -0.00750 -0.00342 0.00263 A11 -0.00218 0.00942 -0.00898 -0.00068 -0.00374 A12 0.00014 0.00078 0.00203 -0.00091 0.00057 A13 -0.00217 -0.00287 -0.00945 0.00011 0.00024 A14 0.00028 0.00062 0.00527 -0.00005 -0.00015 D1 -0.02525 -0.05834 -0.09718 -0.00172 0.00128 D2 0.03610 -0.03160 -0.11327 -0.00212 -0.00080 D3 0.00199 0.00230 0.00185 -0.01384 -0.05140 D4 -0.00409 -0.00116 -0.00789 0.05018 0.01885 D5 0.00481 -0.01077 -0.03111 -0.00459 0.00412 D6 -0.00047 -0.00110 -0.00213 -0.00099 0.00403 D7 -0.01447 -0.05644 -0.02447 -0.01174 0.01942 D8 0.01549 -0.04297 -0.24395 0.00359 0.00173 D9 -0.00039 -0.00045 0.00074 -0.00046 0.00013 D10 -0.00804 -0.04142 -0.18965 0.00198 -0.00196 D11 0.00018 0.00113 0.00231 0.00096 0.00021 D12 -0.00260 -0.00019 -0.01363 0.00022 0.00003 D13 0.00210 -0.00292 -0.02283 -0.00025 0.00061 A6 A7 A8 A9 A10 A6 0.29826 A7 -0.00020 8.35242 A8 0.00211 -9.01091 10.70416 A9 -0.00146 -0.76379 1.24960 0.97690 A10 -0.00118 -0.03900 0.00826 0.00892 0.19541 A11 -0.00371 -0.12515 0.08533 0.21101 -0.00579 A12 0.00035 -0.01203 0.00843 -0.01146 -0.00641 A13 0.00071 0.02687 -0.05627 -0.06193 -0.00066 A14 -0.00075 -0.00938 -0.03606 -0.03795 -0.00196 D1 -0.00060 -0.02305 -0.15584 -0.08598 -0.00240 D2 0.00103 0.03063 -0.07584 0.07817 0.00063 D3 -0.00879 0.00759 0.07638 0.02875 -0.00738 D4 -0.00457 -0.00981 -0.05850 -0.00887 -0.00684 D5 -0.02715 -0.00410 0.00222 -0.00136 0.00015 D6 -0.00068 -0.06303 0.08366 -0.07389 0.06623 D7 0.00225 -0.24741 0.52013 0.27559 -0.06651 D8 0.00463 0.20872 -0.25878 -0.05129 0.04793 D9 0.00017 -0.10537 0.12683 -0.02442 -0.00483 D10 0.00182 -0.33630 0.56718 0.30367 -0.02828 D11 -0.00030 -0.02256 0.02335 -0.00351 -0.02616 D12 0.00059 -0.02835 -0.05007 -0.17035 -0.00127 D13 0.00102 0.06651 0.08828 0.12576 0.00630 A11 A12 A13 A14 D1 A11 0.65145 A12 0.14070 0.29818 A13 -0.00384 0.00590 0.26214 A14 -0.01596 -0.02232 0.09043 0.26332 D1 -0.01758 -0.00101 -0.00020 0.00004 0.15270 D2 -0.03774 -0.00157 0.00214 -0.00172 0.10839 D3 0.00726 -0.00071 0.00143 0.00239 0.00162 D4 -0.00209 -0.00074 -0.00200 -0.00209 -0.00170 D5 -0.00160 0.00030 -0.00011 -0.00079 0.01699 D6 0.04876 -0.00724 0.01084 0.00246 0.00069 D7 -0.24382 0.00374 -0.01705 -0.04231 -0.03764 D8 -0.21946 -0.02820 0.02887 -0.04094 0.05888 D9 -0.00038 0.01794 0.00014 0.00107 0.00046 D10 -0.06057 -0.03329 -0.00422 -0.05649 -0.02075 D11 0.03125 0.02715 -0.00400 0.00464 -0.00028 D12 -0.10361 0.00451 -0.02040 -0.05181 -0.00413 D13 -0.00391 0.00892 0.05288 0.01504 0.00637 D2 D3 D4 D5 D6 D2 0.22494 D3 -0.00426 0.15177 D4 -0.00158 -0.03167 0.13628 D5 0.03695 -0.01957 -0.01552 0.09907 D6 0.00060 0.00019 -0.00238 0.00020 0.88335 D7 0.16846 -0.07488 -0.07053 -0.00466 -0.87975 D8 0.18397 -0.00881 0.00491 -0.00277 0.25340 D9 -0.00023 0.00055 -0.00318 -0.00099 0.22374 D10 0.09584 0.01531 -0.00790 -0.00229 0.01550 D11 0.00011 -0.00050 -0.00001 -0.00177 0.00253 D12 0.00144 0.00238 -0.00149 -0.00004 -0.00402 D13 0.01296 -0.00275 0.00131 -0.00053 0.00046 D7 D8 D9 D10 D11 D7 1.56552 D8 0.16797 0.94160 D9 -0.21831 -0.14038 0.26449 D10 0.27323 0.41696 0.00826 0.63712 D11 0.00090 -0.00015 0.00330 -0.05873 0.09906 D12 -0.01677 0.05411 -0.00200 -0.02162 -0.01563 D13 0.11601 0.12870 0.00068 0.21896 -0.01936 D12 D13 D12 0.13766 D13 -0.03330 0.15387 ANGLE THETA= 148.56013 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 44 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04749 -0.00032 0.00000 -0.00054 -0.00054 2.04695 B2 2.04578 0.00042 0.00000 0.00071 0.00071 2.04649 B3 2.83012 -0.00005 0.00000 -0.00003 -0.00003 2.83009 B4 2.49399 -0.00012 0.00000 -0.00014 -0.00014 2.49385 B5 2.02405 -0.00059 0.00000 -0.00096 -0.00096 2.02309 B6 2.02907 0.00041 0.00000 0.00068 0.00068 2.02975 B7 2.03236 0.00023 0.00000 0.00039 0.00039 2.03275 B8 5.44327 -0.00054 0.00000 -0.00086 -0.00086 5.44241 B9 4.73197 0.00022 0.00000 0.00013 0.00013 4.73210 B10 2.49390 0.00006 0.00000 -0.00006 -0.00006 2.49384 B11 2.02400 -0.00054 0.00000 -0.00091 -0.00091 2.02309 B12 2.83012 -0.00001 0.00000 -0.00003 -0.00003 2.83009 B13 2.03202 0.00038 0.00000 0.00066 0.00066 2.03268 B14 2.04667 0.00006 0.00000 0.00010 0.00010 2.04677 B15 2.04734 -0.00032 0.00000 -0.00052 -0.00052 2.04682 A1 1.89383 0.00001 0.00000 0.00002 0.00002 1.89385 A2 1.94601 -0.00002 0.00000 -0.00007 -0.00007 1.94594 A3 2.12708 -0.00006 0.00000 0.00000 0.00000 2.12708 A4 2.12867 0.00007 0.00000 0.00014 0.00014 2.12881 A5 2.13290 -0.00001 0.00000 -0.00002 -0.00002 2.13288 A6 2.04094 -0.00004 0.00000 -0.00009 -0.00009 2.04085 A7 1.98588 -0.00095 0.00000 -0.00027 -0.00027 1.98561 A8 1.60858 0.00059 0.00000 0.00007 0.00007 1.60864 A9 1.60862 0.00011 0.00000 -0.00002 -0.00002 1.60860 A10 1.40680 0.00006 0.00000 0.00007 0.00007 1.40687 A11 2.12714 0.00009 0.00000 0.00006 0.00006 2.12720 A12 2.09158 -0.00002 0.00000 -0.00002 -0.00002 2.09155 A13 1.95666 0.00004 0.00000 0.00006 0.00006 1.95672 A14 1.94597 0.00002 0.00000 0.00000 0.00000 1.94598 D1 2.16349 0.00001 0.00000 -0.00002 -0.00002 2.16347 D2 0.73167 -0.00001 0.00000 -0.00001 -0.00001 0.73165 D3 -0.25436 -0.00007 0.00000 -0.00009 -0.00009 -0.25444 D4 2.93395 0.00007 0.00000 0.00007 0.00007 2.93402 D5 2.90923 -0.00001 0.00000 0.00000 0.00000 2.90923 D6 1.13882 0.00006 0.00000 0.00008 0.00008 1.13890 D7 1.14659 0.00005 0.00000 0.00005 0.00005 1.14664 D8 -0.97334 0.00011 0.00000 0.00002 0.00002 -0.97332 D9 1.15722 0.00000 0.00000 0.00003 0.00003 1.15724 D10 1.14656 0.00004 0.00000 0.00000 0.00000 1.14656 D11 -1.75605 -0.00002 0.00000 0.00001 0.00001 -1.75604 D12 -3.42385 -0.00001 0.00000 -0.00006 -0.00006 -3.42391 D13 0.73167 0.00003 0.00000 0.00011 0.00011 0.73177 Item Value Threshold Pt 30 Converged? Maximum Force 0.000950 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.000955 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in energy=-1.502252D-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 H 1 1.083198( 1) 3 3 H 1 1.082956( 2) 2 108.509( 16) 4 4 C 1 1.497620( 3) 3 111.494( 17) 2 123.958( 30) 0 5 5 C 4 1.319687( 4) 1 121.873( 18) 3 41.921( 31) 0 6 6 H 5 1.070575( 5) 4 121.972( 19) 1 -14.578( 32) 0 7 7 H 5 1.074097( 6) 4 122.205( 20) 1 168.107( 33) 0 8 8 H 4 1.075683( 7) 1 116.932( 21) 5 166.686( 34) 0 9 9 H 5 2.880000( 8) 4 113.767( 22) 1 65.254( 35) 0 10 10 C 5 2.504121( 9) 4 92.168( 23) 1 65.698( 36) 0 11 11 C 10 1.319681( 10) 5 92.166( 24) 4 -55.767( 37) 0 12 12 H 10 1.070574( 11) 5 80.608( 25) 4 66.305( 38) 0 13 13 C 11 1.497621( 12) 10 121.880( 26) 5 65.693( 39) 0 14 14 H 11 1.075650( 13) 10 119.837( 27) 5 -100.614( 40) 0 15 15 H 13 1.083104( 14) 11 112.112( 28) 10 -196.176( 41) 0 16 16 H 13 1.083131( 15) 11 111.496( 29) 10 41.928( 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 1 0 0.000000 0.000000 1.083198 3 1 0 1.026936 0.000000 -0.343797 4 6 0 -0.767455 1.155810 -0.563899 5 6 0 -0.640134 1.528804 -1.823359 6 1 0 0.167280 1.186143 -2.437197 7 1 0 -1.313888 2.226647 -2.284613 8 1 0 -1.584379 1.532432 0.025917 9 1 0 -1.572316 -0.432850 -3.714747 10 6 0 -1.639963 -0.610275 -2.657208 11 6 0 -0.750558 -1.337506 -2.007862 12 1 0 -2.497746 -0.194913 -2.169549 13 6 0 -0.695315 -1.369233 -0.511597 14 1 0 0.091237 -1.750093 -2.535286 15 1 0 -0.115322 -2.206271 -0.142693 16 1 0 -1.686899 -1.420521 -0.078813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083198 0.000000 3 H 1.082956 1.758099 0.000000 4 C 1.497620 2.153558 2.145735 0.000000 5 C 2.464072 3.345905 2.702862 1.319687 0.000000 6 H 2.715667 3.718615 2.555047 2.093775 1.070575 7 H 3.450175 4.245751 3.768842 2.099080 1.074097 8 H 2.204377 2.444677 3.050246 1.075683 2.076400 9 H 4.056955 5.067525 4.278641 3.619321 2.880000 10 C 3.181615 4.129474 3.582828 2.874417 2.504121 11 C 2.526613 3.450639 2.778043 2.881309 2.874364 12 H 3.314162 4.105738 3.974260 2.719646 2.557688 13 C 1.618639 2.213963 2.206604 2.526614 3.181569 14 H 3.082017 4.020520 2.956515 3.614968 3.434081 15 H 2.213886 2.526606 2.492554 3.450547 4.129267 16 H 2.206744 2.492745 3.074573 2.778159 3.582970 6 7 8 9 10 6 H 0.000000 7 H 1.816531 0.000000 8 H 3.042229 2.427684 0.000000 9 H 2.698049 3.030675 4.225523 0.000000 10 C 2.557665 2.879805 3.434159 1.074450 0.000000 11 C 2.719478 3.618994 3.614978 2.099320 1.319681 12 H 3.013522 2.697909 2.939053 1.816774 1.070574 13 C 3.313903 4.056669 3.082047 3.450523 2.464148 14 H 2.938858 4.225124 4.488031 2.427687 2.076321 15 H 4.105251 5.067064 4.020504 4.245871 3.345822 16 H 3.974249 4.278612 2.956587 3.769434 2.703114 11 12 13 14 15 11 C 0.000000 12 H 2.093879 0.000000 13 C 1.497621 2.715988 0.000000 14 H 1.075650 3.042233 2.204322 0.000000 15 H 2.153400 3.718824 1.083104 2.444436 0.000000 16 H 2.145893 2.555536 1.083131 3.050352 1.758220 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.5095 H2-C1-C4=112.1189 H3-C1-C4=111.4942 C1-C4-C5=121.8729 C4-C5-H6=121.9719 C4-C5-H7=122.2049 H6-C5-H7=115.7731 C1-C4-H8=116.932 C5-C4-H8=119.8417 C4-C5-H9=113.7671 H6-C5-H9= 69.4851 H7-C5-H9= 87.5628 C4-C5-C10= 92.1684 H6-C5-C10= 80.6065 H7-C5-C10= 99.2962 H9-C5-C10= 21.6029 C5-C10-C11= 92.1659 C5-C10-H12= 80.6078 C11-C10-H12=121.9829 C10-C11-C13=121.8797 C10-C11-H14=119.8372 C13-C11-H14=116.9295 C11-C13-H15=112.1118 C11-C13-H16=111.4962 H15-C13-H16=108.5145 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 -0.779187 1.226804 -0.220089 2 1 0 -1.250089 2.113557 0.186407 3 1 0 -0.819279 1.281029 -1.300943 4 6 0 -1.411163 -0.031467 0.290033 5 6 0 -1.215908 -1.197029 -0.297260 6 1 0 -0.796050 -1.273819 -1.279072 7 1 0 -1.506132 -2.124387 0.160409 8 1 0 -1.848758 0.006512 1.271951 9 1 0 1.507484 -2.123791 -0.160703 10 6 0 1.216613 -1.196375 0.297266 11 6 0 1.411166 -0.030669 -0.289963 12 1 0 0.796824 -1.273674 1.279065 13 6 0 0.778459 1.227277 0.220058 14 1 0 1.848747 0.007541 -1.271842 15 1 0 1.248829 2.114115 -0.186618 16 1 0 0.818548 1.281675 1.301078 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5702170 3.8729240 2.4028219 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 230.8388623103 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) = -231.665084644 A.U. after 9 cycles Convg = 0.1724D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003101718 -0.007079771 -0.003756877 2 1 0.000008551 -0.000356918 -0.000355515 3 1 -0.000171773 -0.000260077 -0.000338670 4 6 -0.000491762 0.000779486 0.001031319 5 6 0.008094408 0.019798700 0.008650006 6 1 -0.000136136 0.000925724 0.000224020 7 1 0.001335870 0.002852950 0.001420095 8 1 0.000384985 0.000352174 0.000563864 9 1 -0.001188567 -0.003136895 -0.000751095 10 6 -0.007830801 -0.020109379 -0.008280692 11 6 0.000679885 -0.001065801 -0.000508336 12 1 -0.000052579 -0.000648921 -0.000701781 13 6 0.002472122 0.007829525 0.002547462 14 1 -0.000088884 -0.000760506 0.000116479 15 1 -0.000062853 0.000418310 0.000194494 16 1 0.000149253 0.000461397 -0.000054773 ------------------------------------------------------------------- Cartesian Forces: Max 0.020109379 RMS 0.005094624 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000356( 1) 3 H 1 -0.000055( 2) 2 -0.000018( 16) 4 C 1 0.002591( 3) 3 -0.000190( 17) 2 0.000693( 30) 0 5 C 4 -0.000545( 4) 1 -0.011789( 18) 3 -0.000509( 31) 0 6 H 5 -0.000527( 5) 4 0.000749( 19) 1 -0.001226( 32) 0 7 H 5 0.000406( 6) 4 -0.001526( 20) 1 0.005750( 33) 0 8 H 4 0.000140( 7) 1 -0.000459( 21) 5 0.001306( 34) 0 9 H 5 0.003015( 8) 4 -0.008917( 22) 1 -0.001055( 35) 0 10 C 5 0.015970( 9) 4 -0.030845( 23) 1 -0.025405( 36) 0 11 C 10 -0.000541( 10) 5 -0.034996( 24) 4 0.004537( 37) 0 12 H 10 -0.000529( 11) 5 0.001482( 25) 4 0.000630( 38) 0 13 C 11 0.002595( 12) 10 -0.011206( 26) 5 -0.020780( 39) 0 14 H 11 0.000165( 13) 10 0.000784( 27) 5 -0.001148( 40) 0 15 H 13 -0.000291( 14) 11 0.000646( 28) 10 0.000342( 41) 0 16 H 13 -0.000180( 15) 11 0.000016( 29) 10 -0.000863( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.034996439 RMS 0.009690745 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) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39042 B2 0.00580 0.39143 B3 0.00349 0.00390 0.48054 B4 0.00643 -0.00381 0.09385 0.51632 B5 -0.00151 0.00210 0.00215 0.01487 0.39487 B6 0.00204 -0.00215 -0.00104 0.00015 0.00339 B7 0.00227 -0.00187 0.00452 0.00559 0.00000 B8 -0.00350 0.00135 0.00839 0.00053 0.00128 B9 -0.00010 0.00503 -0.01261 0.03036 -0.01213 B10 0.00492 -0.00428 0.02505 -0.07766 0.01043 B11 -0.00332 0.00375 0.00702 -0.00028 0.00078 B12 -0.00251 0.00029 -0.07170 0.02640 0.00106 B13 0.00205 -0.00244 -0.00294 -0.00145 0.00077 B14 0.00040 0.00090 -0.00131 -0.00223 0.00083 B15 -0.00006 0.00079 -0.00151 0.00897 -0.00319 A1 0.00278 0.02079 -0.02956 -0.02168 -0.00067 A2 -0.01684 0.01842 0.01293 -0.01281 0.00386 A3 0.01281 -0.00485 0.14009 0.07999 -0.00572 A4 -0.00082 0.00209 -0.00563 0.04275 0.00144 A5 0.00143 0.00024 0.00782 0.03929 -0.01866 A6 -0.00169 0.00497 0.03982 -0.03701 -0.00431 A7 -0.00188 0.00118 0.01908 0.01790 0.01617 A8 0.00592 0.01680 0.17639 -0.06847 -0.03307 A9 0.00221 0.01734 0.14511 -0.21455 -0.02071 A10 0.00158 -0.00168 0.01602 -0.02038 0.00158 A11 0.00390 0.00031 -0.00824 -0.08764 0.00211 A12 0.00023 -0.00005 0.00149 -0.00117 0.00024 A13 -0.00032 -0.00050 0.01252 -0.00138 0.00083 A14 0.00041 -0.00053 0.00327 -0.00307 0.00133 D1 0.00890 -0.00106 0.02359 -0.03489 0.00061 D2 -0.00345 -0.00153 -0.01160 -0.02919 -0.00424 D3 -0.00087 0.00275 -0.01588 0.02664 0.01067 D4 0.00123 -0.00070 0.01125 -0.01547 -0.00708 D5 -0.00030 0.00032 -0.00240 0.01008 0.00187 D6 -0.00052 0.00230 0.00298 -0.01027 -0.00458 D7 -0.00161 0.00620 0.14979 -0.04411 -0.01658 D8 -0.00684 0.00421 0.04172 -0.04187 -0.01213 D9 0.00001 -0.00022 -0.00009 -0.00306 -0.00017 D10 -0.00204 0.01157 0.09110 -0.14452 -0.01466 D11 0.00007 -0.00089 0.00102 0.00028 -0.00098 D12 0.00131 -0.00207 0.03661 0.00567 0.00344 D13 -0.00172 0.00191 -0.01268 -0.00073 -0.00295 B6 B7 B8 B9 B10 B6 0.39261 B7 0.00092 0.38813 B8 -0.00099 -0.00403 0.13029 B9 0.01178 0.01102 -0.06222 0.19762 B10 -0.00405 -0.00061 -0.00572 0.04313 0.52230 B11 -0.00007 0.00032 0.00533 -0.02014 0.00408 B12 -0.00182 -0.00214 0.00859 -0.01187 0.09146 B13 -0.00040 -0.00100 -0.00519 0.01633 0.00520 B14 -0.00004 -0.00003 -0.00044 0.00313 -0.00014 B15 0.00187 0.00214 0.00190 -0.00807 0.00947 A1 -0.00244 0.00029 -0.00110 -0.00239 -0.00107 A2 -0.00417 0.00496 0.00088 -0.00616 -0.00214 A3 0.01178 -0.01681 -0.00249 0.04557 -0.08197 A4 -0.01890 0.00423 -0.00300 -0.00498 0.00047 A5 0.00240 -0.00226 -0.00242 -0.00436 -0.00273 A6 0.00127 0.00113 0.00070 -0.00114 0.00074 A7 -0.00025 0.00897 0.83236 -0.24591 0.03073 A8 0.03191 0.02879 -0.86304 0.58848 -0.21393 A9 0.03451 0.03735 -0.02911 0.36464 -0.08057 A10 -0.00101 0.00074 0.00304 0.03440 -0.04256 A11 0.00408 0.00641 -0.00632 0.05338 0.11904 A12 0.00008 0.00038 -0.00205 0.00032 0.03858 A13 -0.00115 -0.00101 -0.00088 -0.00487 -0.00663 A14 -0.00136 -0.00148 -0.00108 -0.00657 -0.00549 D1 0.00114 0.00000 0.00069 -0.01609 0.00474 D2 0.00033 -0.00082 -0.00049 0.01911 0.00442 D3 0.01177 0.00159 0.00470 -0.03835 0.01755 D4 -0.00997 -0.00193 -0.00265 0.01825 -0.00712 D5 -0.00086 0.00615 -0.00054 -0.00142 -0.00033 D6 0.00270 0.00391 -0.02727 0.01631 0.05188 D7 0.01674 0.01869 0.00083 0.15695 -0.19845 D8 0.00433 0.00299 -0.00698 0.00253 -0.04384 D9 -0.00052 -0.00052 -0.00268 -0.00342 0.03325 D10 0.01815 0.02111 -0.01161 0.13766 -0.03628 D11 0.00010 0.00020 0.00831 -0.00784 0.00169 D12 -0.00163 -0.00073 0.00219 -0.01579 -0.03541 D13 0.00018 -0.00024 -0.00172 0.03438 0.00529 B11 B12 B13 B14 B15 B11 0.39634 B12 0.00831 0.47956 B13 -0.00010 0.00309 0.38725 B14 -0.00111 0.00440 0.00133 0.39203 B15 -0.00070 0.00251 0.00209 0.00453 0.39012 A1 0.00298 0.01414 -0.00253 0.00031 0.00044 A2 0.00434 0.00489 -0.00356 0.00001 0.00191 A3 -0.01754 -0.00968 0.01007 -0.00008 0.00496 A4 0.00289 -0.00284 -0.00185 0.00019 -0.00025 A5 0.00041 -0.00008 -0.00034 -0.00010 0.00010 A6 0.00020 -0.00152 -0.00013 -0.00026 0.00044 A7 0.00882 0.01805 0.01912 0.00693 -0.02141 A8 -0.10962 0.11846 0.03895 -0.00774 0.02806 A9 -0.10135 0.21147 0.05661 0.00114 0.00680 A10 -0.01284 0.01852 -0.00297 -0.00017 -0.00075 A11 -0.02035 0.10363 -0.01365 0.01081 -0.00544 A12 0.00382 -0.03792 0.00181 0.00129 -0.00444 A13 0.00212 0.04155 -0.00363 0.00232 -0.01722 A14 0.00464 0.04526 0.00331 -0.01835 0.00317 D1 -0.00245 0.03784 0.00097 -0.00105 0.00144 D2 0.00076 0.02330 0.00010 -0.00005 -0.00087 D3 -0.00171 -0.01462 0.00062 0.00005 -0.00113 D4 0.00366 0.00977 -0.00245 0.00016 0.00176 D5 0.00109 -0.00069 -0.00013 0.00005 0.00091 D6 -0.04434 0.01854 0.00176 0.00336 -0.00166 D7 -0.01230 0.08008 0.03391 -0.00482 0.00094 D8 -0.02500 0.05199 -0.00289 -0.00033 -0.00577 D9 -0.00065 -0.00141 0.00374 -0.00039 0.00136 D10 -0.05110 0.16047 0.03790 -0.00063 0.00055 D11 -0.00076 -0.00974 -0.00593 0.00080 -0.00197 D12 -0.00101 0.00469 -0.00045 0.00732 0.01158 D13 0.00161 -0.01559 -0.00229 -0.01000 -0.01364 A1 A2 A3 A4 A5 A1 0.25908 A2 0.11684 0.28530 A3 -0.05752 -0.02028 0.64161 A4 -0.00134 0.00021 -0.02161 0.26468 A5 -0.00535 -0.00510 0.03287 0.09165 0.26299 A6 0.00445 0.02306 0.14003 -0.02214 0.00603 A7 0.00751 0.01569 -0.01169 0.00207 0.00305 A8 -0.06030 -0.05410 0.20006 0.02380 0.00798 A9 -0.02520 -0.04575 -0.08658 0.01658 -0.00773 A10 -0.00171 -0.00257 -0.01018 -0.00331 0.00256 A11 -0.00143 0.01005 -0.01843 -0.00085 -0.00454 A12 0.00019 0.00081 0.00146 -0.00090 0.00054 A13 -0.00211 -0.00289 -0.01005 0.00020 0.00029 A14 0.00029 0.00066 0.00508 -0.00010 -0.00021 D1 -0.02522 -0.05815 -0.09793 -0.00192 0.00101 D2 0.03605 -0.03174 -0.11252 -0.00198 -0.00059 D3 0.00183 0.00225 0.00366 -0.01390 -0.05135 D4 -0.00400 -0.00109 -0.00908 0.05017 0.01876 D5 0.00481 -0.01076 -0.03116 -0.00459 0.00411 D6 0.00011 -0.00146 -0.00761 -0.00005 0.00468 D7 -0.01312 -0.05560 -0.04079 -0.01167 0.01842 D8 0.01545 -0.04339 -0.24265 0.00410 0.00237 D9 -0.00019 -0.00057 -0.00116 -0.00013 0.00036 D10 -0.00618 -0.04086 -0.21090 0.00283 -0.00244 D11 0.00017 0.00114 0.00240 0.00094 0.00019 D12 -0.00264 0.00006 -0.01375 -0.00012 -0.00035 D13 0.00210 -0.00326 -0.02219 0.00019 0.00112 A6 A7 A8 A9 A10 A6 0.29824 A7 -0.00066 8.86624 A8 0.00527 -9.06618 10.12676 A9 0.00130 -0.29946 0.60572 0.79178 A10 -0.00103 -0.01542 -0.02592 -0.00199 0.19477 A11 -0.00283 0.03876 -0.12405 0.16390 -0.00867 A12 0.00039 -0.00478 -0.00130 -0.01402 -0.00656 A13 0.00070 0.02321 -0.05409 -0.06341 -0.00073 A14 -0.00071 0.00054 -0.04756 -0.03961 -0.00207 D1 -0.00040 0.01886 -0.20425 -0.09281 -0.00286 D2 0.00087 -0.00231 -0.03728 0.08405 0.00102 D3 -0.00890 -0.00970 0.10097 0.03627 -0.00694 D4 -0.00447 0.00931 -0.08319 -0.01463 -0.00719 D5 -0.02715 -0.00318 0.00105 -0.00161 0.00013 D6 -0.00086 -0.12452 0.13449 -0.08443 0.06580 D7 0.00352 -0.01815 0.21780 0.20005 -0.07105 D8 0.00418 0.11211 -0.14846 -0.03686 0.04892 D9 0.00010 -0.12693 0.14471 -0.02806 -0.00498 D10 0.00297 -0.15385 0.30122 0.21774 -0.03327 D11 -0.00030 -0.02073 0.02159 -0.00344 -0.02616 D12 0.00083 0.02555 -0.10974 -0.17650 -0.00172 D13 0.00068 -0.00897 0.17331 0.13585 0.00701 A11 A12 A13 A14 D1 A11 0.64070 A12 0.14008 0.29815 A13 -0.00442 0.00588 0.26216 A14 -0.01622 -0.02234 0.09039 0.26333 D1 -0.01864 -0.00109 -0.00036 0.00006 0.15282 D2 -0.03674 -0.00150 0.00227 -0.00173 0.10834 D3 0.00921 -0.00061 0.00149 0.00246 0.00192 D4 -0.00344 -0.00082 -0.00206 -0.00213 -0.00184 D5 -0.00166 0.00030 -0.00012 -0.00079 0.01698 D6 0.04368 -0.00743 0.01114 0.00206 -0.00100 D7 -0.26196 0.00271 -0.01783 -0.04285 -0.03984 D8 -0.21743 -0.02803 0.02925 -0.04102 0.05852 D9 -0.00215 0.01788 0.00024 0.00093 -0.00012 D10 -0.08334 -0.03449 -0.00477 -0.05738 -0.02441 D11 0.03132 0.02715 -0.00401 0.00465 -0.00025 D12 -0.10413 0.00444 -0.02062 -0.05174 -0.00379 D13 -0.00270 0.00904 0.05318 0.01496 0.00600 D2 D3 D4 D5 D6 D2 0.22495 D3 -0.00452 0.15147 D4 -0.00145 -0.03143 0.13612 D5 0.03695 -0.01956 -0.01553 0.09907 D6 0.00189 0.00053 -0.00295 0.00017 0.88736 D7 0.17043 -0.07177 -0.07278 -0.00476 -0.88613 D8 0.18416 -0.00945 0.00519 -0.00276 0.25739 D9 0.00021 0.00067 -0.00338 -0.00100 0.22514 D10 0.09893 0.01877 -0.01067 -0.00241 0.01234 D11 0.00009 -0.00051 -0.00001 -0.00177 0.00243 D12 0.00122 0.00266 -0.00158 -0.00004 -0.00639 D13 0.01319 -0.00320 0.00149 -0.00053 0.00366 D7 D8 D9 D10 D11 D7 1.53564 D8 0.17243 0.94265 D9 -0.22052 -0.13900 0.26498 D10 0.23738 0.42485 0.00718 0.59788 D11 0.00098 -0.00023 0.00326 -0.05873 0.09907 D12 -0.01837 0.05320 -0.00282 -0.02524 -0.01558 D13 0.11894 0.12971 0.00179 0.22464 -0.01942 D12 D13 D12 0.13834 D13 -0.03412 0.15482 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 147.85903 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 44 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04695 0.00000 0.00002 -0.00002 0.00000 2.04695 B2 2.04649 -0.00001 -0.00003 0.00002 -0.00001 2.04647 B3 2.83009 -0.00002 0.00000 -0.00005 -0.00005 2.83004 B4 2.49385 0.00006 0.00001 0.00007 0.00008 2.49393 B5 2.02309 0.00002 0.00004 -0.00002 0.00003 2.02312 B6 2.02975 -0.00002 -0.00003 0.00000 -0.00003 2.02972 B7 2.03275 -0.00001 -0.00002 0.00000 -0.00002 2.03273 B8 5.44241 0.00005 0.00002 0.00008 0.00010 5.44251 B9 4.73210 0.00000 -0.00002 0.00000 -0.00002 4.73208 B10 2.49384 0.00005 0.00000 0.00008 0.00008 2.49392 B11 2.02309 0.00003 0.00004 0.00001 0.00005 2.02314 B12 2.83009 -0.00002 0.00000 -0.00005 -0.00005 2.83005 B13 2.03268 -0.00002 -0.00003 0.00000 -0.00003 2.03265 B14 2.04677 0.00000 0.00000 0.00001 0.00000 2.04677 B15 2.04682 0.00000 0.00002 -0.00003 -0.00001 2.04681 A1 1.89385 0.00000 0.00000 0.00002 0.00002 1.89387 A2 1.94594 0.00001 0.00000 0.00003 0.00004 1.94598 A3 2.12708 0.00001 0.00000 0.00000 0.00000 2.12709 A4 2.12881 -0.00002 -0.00001 -0.00003 -0.00004 2.12877 A5 2.13288 -0.00001 0.00000 -0.00002 -0.00002 2.13286 A6 2.04085 0.00000 0.00000 0.00001 0.00002 2.04086 A7 1.98561 0.00005 0.00002 0.00000 0.00001 1.98562 A8 1.60864 -0.00002 0.00000 0.00000 0.00000 1.60864 A9 1.60860 0.00002 0.00000 0.00000 0.00000 1.60860 A10 1.40687 0.00002 0.00000 0.00004 0.00004 1.40691 A11 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A12 2.09155 0.00000 0.00000 -0.00001 -0.00001 2.09154 A13 1.95672 0.00000 0.00000 0.00002 0.00002 1.95674 A14 1.94598 0.00001 0.00000 0.00003 0.00003 1.94601 D1 2.16347 0.00003 0.00000 0.00011 0.00012 2.16359 D2 0.73165 -0.00002 0.00000 -0.00007 -0.00007 0.73159 D3 -0.25444 -0.00001 0.00000 -0.00004 -0.00003 -0.25448 D4 2.93402 0.00003 0.00000 0.00008 0.00008 2.93410 D5 2.90923 0.00000 0.00000 0.00001 0.00001 2.90923 D6 1.13890 -0.00001 0.00000 0.00000 -0.00001 1.13889 D7 1.14664 0.00001 0.00000 0.00001 0.00001 1.14665 D8 -0.97332 0.00000 0.00000 0.00001 0.00001 -0.97331 D9 1.15724 -0.00001 0.00000 -0.00001 -0.00001 1.15723 D10 1.14656 0.00001 0.00000 0.00002 0.00002 1.14658 D11 -1.75604 0.00000 0.00000 0.00000 0.00000 -1.75604 D12 -3.42391 0.00003 0.00001 0.00006 0.00007 -3.42384 D13 0.73177 -0.00004 0.00000 -0.00010 -0.00010 0.73167 Item Value Threshold Pt 30 Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000115 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in energy=-5.353980D-09 Optimization completed. -- Optimized point # 30 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0832 -DE/DX = -0.0004 ! ! B2 1.0829 -DE/DX = -0.0001 ! ! B3 1.4976 -DE/DX = 0.0026 ! ! B4 1.3197 -DE/DX = -0.0005 ! ! B5 1.0706 -DE/DX = -0.0005 ! ! B6 1.0741 -DE/DX = 0.0004 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.8801 -DE/DX = 0.003 ! ! B9 2.5041 -DE/DX = 0.016 ! ! B10 1.3197 -DE/DX = -0.0005 ! ! B11 1.0706 -DE/DX = -0.0005 ! ! B12 1.4976 -DE/DX = 0.0026 ! ! B13 1.0756 -DE/DX = 0.0002 ! ! B14 1.0831 -DE/DX = -0.0003 ! ! B15 1.0831 -DE/DX = -0.0002 ! ! A1 108.5106 -DE/DX = 0.0 ! ! A2 111.4963 -DE/DX = -0.0002 ! ! A3 121.8731 -DE/DX = -0.0118 ! ! A4 121.9698 -DE/DX = 0.0007 ! ! A5 122.2037 -DE/DX = -0.0015 ! ! A6 116.9329 -DE/DX = -0.0005 ! ! A7 113.7678 -DE/DX = -0.0089 ! ! A8 92.1684 -DE/DX = -0.0308 ! ! A9 92.1661 -DE/DX = -0.035 ! ! A10 80.6102 -DE/DX = 0.0015 ! ! A11 121.8794 -DE/DX = -0.0112 ! ! A12 119.8367 -DE/DX = 0.0008 ! ! A13 112.1127 -DE/DX = 0.0006 ! ! A14 111.4981 -DE/DX = 0.0 ! ! D1 123.9644 -DE/DX = 0.0007 ! ! D2 41.9168 -DE/DX = -0.0005 ! ! D3 -14.5805 -DE/DX = -0.0012 ! ! D4 168.1115 -DE/DX = 0.0058 ! ! D5 166.6869 -DE/DX = 0.0013 ! ! D6 65.2535 -DE/DX = -0.0011 ! ! D7 65.6981 -DE/DX = -0.0254 ! ! D8 -55.7665 -DE/DX = 0.0045 ! ! D9 66.3045 -DE/DX = 0.0006 ! ! D10 65.6944 -DE/DX = -0.0208 ! ! D11 -100.6137 -DE/DX = -0.0011 ! ! D12 -196.1716 -DE/DX = 0.0003 ! ! D13 41.9217 -DE/DX = -0.0009 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.55355 NET REACTION COORDINATE UP TO THIS POINT = 2.99670 # 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 H 1 1.083013( 1) 3 3 H 1 1.083363( 2) 2 108.444( 16) 4 4 C 1 1.498706( 3) 3 111.399( 17) 2 123.723( 30) 0 5 5 C 4 1.319357( 4) 1 121.968( 18) 3 41.690( 31) 0 6 6 H 5 1.070180( 5) 4 121.970( 19) 1 -13.941( 32) 0 7 7 H 5 1.074362( 6) 4 122.201( 20) 1 168.389( 33) 0 8 8 H 4 1.075838( 7) 1 116.915( 21) 5 167.129( 34) 0 9 9 H 5 2.902503( 8) 4 113.186( 22) 1 65.294( 35) 0 10 10 C 5 2.521994( 9) 4 91.809( 23) 1 65.746( 36) 0 11 11 C 10 1.319403( 10) 5 91.802( 24) 4 -55.751( 37) 0 12 12 H 10 1.070235( 11) 5 80.300( 25) 4 66.390( 38) 0 13 13 C 11 1.498709( 12) 10 121.976( 26) 5 65.741( 39) 0 14 14 H 11 1.075915( 13) 10 119.849( 27) 5 -101.019( 40) 0 15 15 H 13 1.083259( 14) 11 112.008( 28) 10 -196.625( 41) 0 16 16 H 13 1.082913( 15) 11 111.404( 29) 10 41.696( 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 1 0 0.000000 0.000000 1.083013 3 1 0 1.027712 0.000000 -0.342758 4 6 0 -0.763827 1.160592 -0.561883 5 6 0 -0.631077 1.541882 -1.817948 6 1 0 0.172759 1.195067 -2.433458 7 1 0 -1.300015 2.246824 -2.276025 8 1 0 -1.578818 1.539391 0.029495 9 1 0 -1.572964 -0.438797 -3.719074 10 6 0 -1.639716 -0.610235 -2.661448 11 6 0 -0.748958 -1.332190 -2.008640 12 1 0 -2.494629 -0.189134 -2.174416 13 6 0 -0.694875 -1.361896 -0.511202 14 1 0 0.092056 -1.748822 -2.534669 15 1 0 -0.117876 -2.201250 -0.142410 16 1 0 -1.687303 -1.412617 -0.080836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083013 0.000000 3 H 1.083363 1.757559 0.000000 4 C 1.498706 2.153158 2.145834 0.000000 5 C 2.465886 3.345330 2.702807 1.319357 0.000000 6 H 2.716569 3.718010 2.555417 2.093125 1.070180 7 H 3.452325 4.245161 3.768826 2.098971 1.074362 8 H 2.205281 2.443827 3.049967 1.075838 2.076359 9 H 4.061806 5.072159 4.284340 3.630510 2.902503 10 C 3.185021 4.133042 3.586625 2.882912 2.521994 11 C 2.523946 3.448766 2.776049 2.882237 2.882802 12 H 3.314669 4.107284 3.974623 2.723545 2.568328 13 C 1.612123 2.208876 2.202372 2.523939 3.184899 14 H 3.080812 4.019263 2.956062 3.617888 3.444611 15 H 2.208999 2.522114 2.489581 3.448941 4.133018 16 H 2.202047 2.489382 3.071709 2.775900 3.586396 6 7 8 9 10 6 H 0.000000 7 H 1.816601 0.000000 8 H 3.041828 2.427677 0.000000 9 H 2.714751 3.060956 4.238518 0.000000 10 C 2.568299 2.902883 3.444673 1.073508 0.000000 11 C 2.723428 3.631046 3.617823 2.098266 1.319403 12 H 3.016301 2.715017 2.946817 1.815975 1.070235 13 C 3.314501 4.062469 3.080775 3.451608 2.466024 14 H 2.946734 4.239097 4.492116 2.427194 2.076411 15 H 4.107108 5.072980 4.019490 4.244531 3.345575 16 H 3.974252 4.284898 2.956060 3.768047 2.702895 11 12 13 14 15 11 C 0.000000 12 H 2.093185 0.000000 13 C 1.498709 2.716756 0.000000 14 H 1.075915 3.041931 2.205311 0.000000 15 H 2.153217 3.718415 1.083259 2.443699 0.000000 16 H 2.145551 2.555732 1.082913 3.049664 1.757508 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.4444 H2-C1-C4=112.0189 H3-C1-C4=111.3991 C1-C4-C5=121.9679 C4-C5-H6=121.97 C4-C5-H7=122.2012 H6-C5-H7=115.791 C1-C4-H8=116.9147 C5-C4-H8=119.8538 C4-C5-H9=113.1856 H6-C5-H9= 69.2605 H7-C5-H9= 88.0766 C4-C5-C10= 91.8085 H6-C5-C10= 80.2992 H7-C5-C10= 99.689 H9-C5-C10= 21.3815 C5-C10-C11= 91.802 C5-C10-H12= 80.3 C11-C10-H12=121.9672 C10-C11-C13=121.976 C10-C11-H14=119.8486 C13-C11-H14=116.9116 C11-C13-H15=112.0081 C11-C13-H16=111.4036 H15-C13-H16=108.4547 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 0.775729 1.226724 0.218926 2 1 0 1.247059 2.113416 -0.186711 3 1 0 0.817857 1.280310 1.300143 4 6 0 1.411362 -0.030909 -0.291416 5 6 0 1.225301 -1.196545 0.297972 6 1 0 0.801552 -1.274955 1.277550 7 1 0 1.522399 -2.122711 -0.158322 8 1 0 1.850707 0.008981 -1.272646 9 1 0 -1.522138 -2.122067 0.158293 10 6 0 -1.225298 -1.196740 -0.297861 11 6 0 -1.411346 -0.030957 0.291341 12 1 0 -0.801533 -1.275282 -1.277482 13 6 0 -0.775759 1.226683 -0.219053 14 1 0 -1.850733 0.009022 1.272633 15 1 0 -1.247229 2.113455 0.186903 16 1 0 -0.817871 1.280299 -1.299817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5715920 3.8568356 2.3971448 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 230.7352873346 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) = -231.666193004 A.U. after 13 cycles Convg = 0.1871D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002345516 -0.005762648 -0.003670306 2 1 0.000038021 -0.000289945 -0.000139672 3 1 -0.000361168 -0.000210353 -0.000265989 4 6 -0.000404182 0.001030342 0.001185153 5 6 0.007381107 0.019206766 0.008601202 6 1 0.000138690 0.000866283 0.000040350 7 1 0.001429008 0.002646373 0.001509581 8 1 0.000457546 0.000298556 0.000500927 9 1 -0.001106845 -0.002970386 -0.001402644 10 6 -0.007178914 -0.019651776 -0.007362722 11 6 0.000643191 -0.001354639 -0.000656179 12 1 -0.000321348 -0.000568143 -0.000591537 13 6 0.002053411 0.006635882 0.001882091 14 1 -0.000226903 -0.000671020 0.000209198 15 1 -0.000119311 0.000386622 0.000153923 16 1 -0.000076786 0.000408087 0.000006627 ------------------------------------------------------------------- Cartesian Forces: Max 0.019651776 RMS 0.004841822 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000140( 1) 3 H 1 -0.000258( 2) 2 -0.000078( 16) 4 C 1 0.001962( 3) 3 -0.000258( 17) 2 0.000563( 30) 0 5 C 4 -0.000586( 4) 1 -0.010824( 18) 3 -0.000562( 31) 0 6 H 5 -0.000200( 5) 4 0.000791( 19) 1 -0.001305( 32) 0 7 H 5 0.000203( 6) 4 -0.001528( 20) 1 0.005624( 33) 0 8 H 4 0.000034( 7) 1 -0.000468( 21) 5 0.001276( 34) 0 9 H 5 0.003305( 8) 4 -0.005583( 22) 1 -0.001207( 35) 0 10 C 5 0.016859( 9) 4 -0.027170( 23) 1 -0.021538( 36) 0 11 C 10 -0.000633( 10) 5 -0.028010( 24) 4 0.004831( 37) 0 12 H 10 -0.000236( 11) 5 0.001583( 25) 4 0.000655( 38) 0 13 C 11 0.001961( 12) 10 -0.010245( 26) 5 -0.017281( 39) 0 14 H 11 -0.000020( 13) 10 0.000767( 27) 5 -0.001119( 40) 0 15 H 13 -0.000311( 14) 11 0.000570( 28) 10 0.000219( 41) 0 16 H 13 0.000054( 15) 11 -0.000053( 29) 10 -0.000783( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.028010119 RMS 0.008326540 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39042 B2 0.00580 0.39143 B3 0.00349 0.00390 0.48054 B4 0.00643 -0.00381 0.09385 0.51632 B5 -0.00151 0.00210 0.00215 0.01487 0.39487 B6 0.00204 -0.00215 -0.00104 0.00015 0.00339 B7 0.00227 -0.00187 0.00452 0.00559 0.00000 B8 -0.00350 0.00135 0.00839 0.00053 0.00128 B9 -0.00010 0.00503 -0.01261 0.03036 -0.01213 B10 0.00492 -0.00428 0.02505 -0.07766 0.01043 B11 -0.00332 0.00375 0.00702 -0.00028 0.00078 B12 -0.00251 0.00029 -0.07170 0.02640 0.00106 B13 0.00205 -0.00244 -0.00294 -0.00145 0.00077 B14 0.00040 0.00090 -0.00131 -0.00223 0.00083 B15 -0.00006 0.00079 -0.00151 0.00897 -0.00319 A1 0.00278 0.02079 -0.02956 -0.02168 -0.00067 A2 -0.01684 0.01842 0.01293 -0.01281 0.00386 A3 0.01281 -0.00485 0.14009 0.07999 -0.00572 A4 -0.00082 0.00209 -0.00563 0.04275 0.00144 A5 0.00143 0.00024 0.00782 0.03929 -0.01866 A6 -0.00169 0.00497 0.03982 -0.03701 -0.00431 A7 -0.00188 0.00118 0.01908 0.01790 0.01617 A8 0.00592 0.01680 0.17639 -0.06847 -0.03307 A9 0.00221 0.01734 0.14511 -0.21455 -0.02071 A10 0.00158 -0.00168 0.01602 -0.02038 0.00158 A11 0.00390 0.00031 -0.00824 -0.08764 0.00211 A12 0.00023 -0.00005 0.00149 -0.00117 0.00024 A13 -0.00032 -0.00050 0.01252 -0.00138 0.00083 A14 0.00041 -0.00053 0.00327 -0.00307 0.00133 D1 0.00890 -0.00106 0.02359 -0.03489 0.00061 D2 -0.00345 -0.00153 -0.01160 -0.02919 -0.00424 D3 -0.00087 0.00275 -0.01588 0.02664 0.01067 D4 0.00123 -0.00070 0.01125 -0.01547 -0.00708 D5 -0.00030 0.00032 -0.00240 0.01008 0.00187 D6 -0.00052 0.00230 0.00298 -0.01027 -0.00458 D7 -0.00161 0.00620 0.14979 -0.04411 -0.01658 D8 -0.00684 0.00421 0.04172 -0.04187 -0.01213 D9 0.00001 -0.00022 -0.00009 -0.00306 -0.00017 D10 -0.00204 0.01157 0.09110 -0.14452 -0.01466 D11 0.00007 -0.00089 0.00102 0.00028 -0.00098 D12 0.00131 -0.00207 0.03661 0.00567 0.00344 D13 -0.00172 0.00191 -0.01268 -0.00073 -0.00295 B6 B7 B8 B9 B10 B6 0.39261 B7 0.00092 0.38813 B8 -0.00099 -0.00403 0.13029 B9 0.01178 0.01102 -0.06222 0.19762 B10 -0.00405 -0.00061 -0.00572 0.04313 0.52230 B11 -0.00007 0.00032 0.00533 -0.02014 0.00408 B12 -0.00182 -0.00214 0.00859 -0.01187 0.09146 B13 -0.00040 -0.00100 -0.00519 0.01633 0.00520 B14 -0.00004 -0.00003 -0.00044 0.00313 -0.00014 B15 0.00187 0.00214 0.00190 -0.00807 0.00947 A1 -0.00244 0.00029 -0.00110 -0.00239 -0.00107 A2 -0.00417 0.00496 0.00088 -0.00616 -0.00214 A3 0.01178 -0.01681 -0.00249 0.04557 -0.08197 A4 -0.01890 0.00423 -0.00300 -0.00498 0.00047 A5 0.00240 -0.00226 -0.00242 -0.00436 -0.00273 A6 0.00127 0.00113 0.00070 -0.00114 0.00074 A7 -0.00025 0.00897 0.83236 -0.24591 0.03073 A8 0.03191 0.02879 -0.86304 0.58848 -0.21393 A9 0.03451 0.03735 -0.02911 0.36464 -0.08057 A10 -0.00101 0.00074 0.00304 0.03440 -0.04256 A11 0.00408 0.00641 -0.00632 0.05338 0.11904 A12 0.00008 0.00038 -0.00205 0.00032 0.03858 A13 -0.00115 -0.00101 -0.00088 -0.00487 -0.00663 A14 -0.00136 -0.00148 -0.00108 -0.00657 -0.00549 D1 0.00114 0.00000 0.00069 -0.01609 0.00474 D2 0.00033 -0.00082 -0.00049 0.01911 0.00442 D3 0.01177 0.00159 0.00470 -0.03835 0.01755 D4 -0.00997 -0.00193 -0.00265 0.01825 -0.00712 D5 -0.00086 0.00615 -0.00054 -0.00142 -0.00033 D6 0.00270 0.00391 -0.02727 0.01631 0.05188 D7 0.01674 0.01869 0.00083 0.15695 -0.19845 D8 0.00433 0.00299 -0.00698 0.00253 -0.04384 D9 -0.00052 -0.00052 -0.00268 -0.00342 0.03325 D10 0.01815 0.02111 -0.01161 0.13766 -0.03628 D11 0.00010 0.00020 0.00831 -0.00784 0.00169 D12 -0.00163 -0.00073 0.00219 -0.01579 -0.03541 D13 0.00018 -0.00024 -0.00172 0.03438 0.00529 B11 B12 B13 B14 B15 B11 0.39634 B12 0.00831 0.47956 B13 -0.00010 0.00309 0.38725 B14 -0.00111 0.00440 0.00133 0.39203 B15 -0.00070 0.00251 0.00209 0.00453 0.39012 A1 0.00298 0.01414 -0.00253 0.00031 0.00044 A2 0.00434 0.00489 -0.00356 0.00001 0.00191 A3 -0.01754 -0.00968 0.01007 -0.00008 0.00496 A4 0.00289 -0.00284 -0.00185 0.00019 -0.00025 A5 0.00041 -0.00008 -0.00034 -0.00010 0.00010 A6 0.00020 -0.00152 -0.00013 -0.00026 0.00044 A7 0.00882 0.01805 0.01912 0.00693 -0.02141 A8 -0.10962 0.11846 0.03895 -0.00774 0.02806 A9 -0.10135 0.21147 0.05661 0.00114 0.00680 A10 -0.01284 0.01852 -0.00297 -0.00017 -0.00075 A11 -0.02035 0.10363 -0.01365 0.01081 -0.00544 A12 0.00382 -0.03792 0.00181 0.00129 -0.00444 A13 0.00212 0.04155 -0.00363 0.00232 -0.01722 A14 0.00464 0.04526 0.00331 -0.01835 0.00317 D1 -0.00245 0.03784 0.00097 -0.00105 0.00144 D2 0.00076 0.02330 0.00010 -0.00005 -0.00087 D3 -0.00171 -0.01462 0.00062 0.00005 -0.00113 D4 0.00366 0.00977 -0.00245 0.00016 0.00176 D5 0.00109 -0.00069 -0.00013 0.00005 0.00091 D6 -0.04434 0.01854 0.00176 0.00336 -0.00166 D7 -0.01230 0.08008 0.03391 -0.00482 0.00094 D8 -0.02500 0.05199 -0.00289 -0.00033 -0.00577 D9 -0.00065 -0.00141 0.00374 -0.00039 0.00136 D10 -0.05110 0.16047 0.03790 -0.00063 0.00055 D11 -0.00076 -0.00974 -0.00593 0.00080 -0.00197 D12 -0.00101 0.00469 -0.00045 0.00732 0.01158 D13 0.00161 -0.01559 -0.00229 -0.01000 -0.01364 A1 A2 A3 A4 A5 A1 0.25908 A2 0.11684 0.28530 A3 -0.05752 -0.02028 0.64161 A4 -0.00134 0.00021 -0.02161 0.26468 A5 -0.00535 -0.00510 0.03287 0.09165 0.26299 A6 0.00445 0.02306 0.14003 -0.02214 0.00603 A7 0.00751 0.01569 -0.01169 0.00207 0.00305 A8 -0.06030 -0.05410 0.20006 0.02380 0.00798 A9 -0.02520 -0.04575 -0.08658 0.01658 -0.00773 A10 -0.00171 -0.00257 -0.01018 -0.00331 0.00256 A11 -0.00143 0.01005 -0.01843 -0.00085 -0.00454 A12 0.00019 0.00081 0.00146 -0.00090 0.00054 A13 -0.00211 -0.00289 -0.01005 0.00020 0.00029 A14 0.00029 0.00066 0.00508 -0.00010 -0.00021 D1 -0.02522 -0.05815 -0.09793 -0.00192 0.00101 D2 0.03605 -0.03174 -0.11252 -0.00198 -0.00059 D3 0.00183 0.00225 0.00366 -0.01390 -0.05135 D4 -0.00400 -0.00109 -0.00908 0.05017 0.01876 D5 0.00481 -0.01076 -0.03116 -0.00459 0.00411 D6 0.00011 -0.00146 -0.00761 -0.00005 0.00468 D7 -0.01312 -0.05560 -0.04079 -0.01167 0.01842 D8 0.01545 -0.04339 -0.24265 0.00410 0.00237 D9 -0.00019 -0.00057 -0.00116 -0.00013 0.00036 D10 -0.00618 -0.04086 -0.21090 0.00283 -0.00244 D11 0.00017 0.00114 0.00240 0.00094 0.00019 D12 -0.00264 0.00006 -0.01375 -0.00012 -0.00035 D13 0.00210 -0.00326 -0.02219 0.00019 0.00112 A6 A7 A8 A9 A10 A6 0.29824 A7 -0.00066 8.86624 A8 0.00527 -9.06618 10.12676 A9 0.00130 -0.29946 0.60572 0.79178 A10 -0.00103 -0.01542 -0.02592 -0.00199 0.19477 A11 -0.00283 0.03876 -0.12405 0.16390 -0.00867 A12 0.00039 -0.00478 -0.00130 -0.01402 -0.00656 A13 0.00070 0.02321 -0.05409 -0.06341 -0.00073 A14 -0.00071 0.00054 -0.04756 -0.03961 -0.00207 D1 -0.00040 0.01886 -0.20425 -0.09281 -0.00286 D2 0.00087 -0.00231 -0.03728 0.08405 0.00102 D3 -0.00890 -0.00970 0.10097 0.03627 -0.00694 D4 -0.00447 0.00931 -0.08319 -0.01463 -0.00719 D5 -0.02715 -0.00318 0.00105 -0.00161 0.00013 D6 -0.00086 -0.12452 0.13449 -0.08443 0.06580 D7 0.00352 -0.01815 0.21780 0.20005 -0.07105 D8 0.00418 0.11211 -0.14846 -0.03686 0.04892 D9 0.00010 -0.12693 0.14471 -0.02806 -0.00498 D10 0.00297 -0.15385 0.30122 0.21774 -0.03327 D11 -0.00030 -0.02073 0.02159 -0.00344 -0.02616 D12 0.00083 0.02555 -0.10974 -0.17650 -0.00172 D13 0.00068 -0.00897 0.17331 0.13585 0.00701 A11 A12 A13 A14 D1 A11 0.64070 A12 0.14008 0.29815 A13 -0.00442 0.00588 0.26216 A14 -0.01622 -0.02234 0.09039 0.26333 D1 -0.01864 -0.00109 -0.00036 0.00006 0.15282 D2 -0.03674 -0.00150 0.00227 -0.00173 0.10834 D3 0.00921 -0.00061 0.00149 0.00246 0.00192 D4 -0.00344 -0.00082 -0.00206 -0.00213 -0.00184 D5 -0.00166 0.00030 -0.00012 -0.00079 0.01698 D6 0.04368 -0.00743 0.01114 0.00206 -0.00100 D7 -0.26196 0.00271 -0.01783 -0.04285 -0.03984 D8 -0.21743 -0.02803 0.02925 -0.04102 0.05852 D9 -0.00215 0.01788 0.00024 0.00093 -0.00012 D10 -0.08334 -0.03449 -0.00477 -0.05738 -0.02441 D11 0.03132 0.02715 -0.00401 0.00465 -0.00025 D12 -0.10413 0.00444 -0.02062 -0.05174 -0.00379 D13 -0.00270 0.00904 0.05318 0.01496 0.00600 D2 D3 D4 D5 D6 D2 0.22495 D3 -0.00452 0.15147 D4 -0.00145 -0.03143 0.13612 D5 0.03695 -0.01956 -0.01553 0.09907 D6 0.00189 0.00053 -0.00295 0.00017 0.88736 D7 0.17043 -0.07177 -0.07278 -0.00476 -0.88613 D8 0.18416 -0.00945 0.00519 -0.00276 0.25739 D9 0.00021 0.00067 -0.00338 -0.00100 0.22514 D10 0.09893 0.01877 -0.01067 -0.00241 0.01234 D11 0.00009 -0.00051 -0.00001 -0.00177 0.00243 D12 0.00122 0.00266 -0.00158 -0.00004 -0.00639 D13 0.01319 -0.00320 0.00149 -0.00053 0.00366 D7 D8 D9 D10 D11 D7 1.53564 D8 0.17243 0.94265 D9 -0.22052 -0.13900 0.26498 D10 0.23738 0.42485 0.00718 0.59788 D11 0.00098 -0.00023 0.00326 -0.05873 0.09907 D12 -0.01837 0.05320 -0.00282 -0.02524 -0.01558 D13 0.11894 0.12971 0.00179 0.22464 -0.01942 D12 D13 D12 0.13834 D13 -0.03412 0.15482 ANGLE THETA= 145.51800 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 43 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04660 0.00020 0.00000 0.00033 0.00033 2.04692 B2 2.04726 -0.00024 0.00000 -0.00042 -0.00042 2.04684 B3 2.83214 -0.00010 0.00000 -0.00015 -0.00015 2.83199 B4 2.49322 0.00003 0.00000 0.00002 0.00002 2.49324 B5 2.02235 0.00034 0.00000 0.00056 0.00056 2.02291 B6 2.03025 -0.00021 0.00000 -0.00035 -0.00035 2.02990 B7 2.03304 -0.00011 0.00000 -0.00019 -0.00019 2.03285 B8 5.48493 0.00046 0.00000 0.00099 0.00099 5.48592 B9 4.76588 0.00017 0.00000 0.00016 0.00016 4.76603 B10 2.49331 -0.00010 0.00000 -0.00005 -0.00005 2.49326 B11 2.02245 0.00028 0.00000 0.00050 0.00050 2.02295 B12 2.83215 -0.00011 0.00000 -0.00015 -0.00015 2.83200 B13 2.03319 -0.00019 0.00000 -0.00033 -0.00033 2.03286 B14 2.04706 -0.00005 0.00000 -0.00009 -0.00009 2.04697 B15 2.04641 0.00021 0.00000 0.00034 0.00034 2.04675 A1 1.89271 0.00001 0.00000 0.00008 0.00008 1.89279 A2 1.94428 0.00003 0.00000 0.00012 0.00012 1.94440 A3 2.12874 0.00004 0.00000 0.00001 0.00001 2.12875 A4 2.12878 -0.00001 0.00000 -0.00003 -0.00003 2.12875 A5 2.13281 -0.00001 0.00000 0.00000 0.00000 2.13281 A6 2.04055 -0.00001 0.00000 0.00001 0.00001 2.04055 A7 1.97546 0.00058 0.00000 0.00016 0.00016 1.97562 A8 1.60236 0.00003 0.00000 0.00000 0.00000 1.60236 A9 1.60225 0.00032 0.00000 0.00006 0.00006 1.60230 A10 1.40150 0.00007 0.00000 0.00013 0.00013 1.40163 A11 2.12888 -0.00004 0.00000 -0.00001 -0.00001 2.12887 A12 2.09175 0.00002 0.00000 0.00002 0.00002 2.09177 A13 1.95491 0.00002 0.00000 0.00009 0.00009 1.95500 A14 1.94436 0.00002 0.00000 0.00009 0.00009 1.94445 D1 2.15937 0.00004 0.00000 0.00025 0.00025 2.15962 D2 0.72763 -0.00005 0.00000 -0.00020 -0.00020 0.72744 D3 -0.24332 -0.00005 0.00000 -0.00006 -0.00006 -0.24338 D4 2.93895 0.00012 0.00000 0.00028 0.00028 2.93923 D5 2.91696 0.00002 0.00000 0.00007 0.00007 2.91703 D6 1.13959 0.00001 0.00000 0.00006 0.00006 1.13965 D7 1.14749 0.00017 0.00000 0.00007 0.00007 1.14756 D8 -0.97303 -0.00001 0.00000 0.00002 0.00002 -0.97302 D9 1.15873 0.00008 0.00000 0.00015 0.00015 1.15887 D10 1.14740 0.00018 0.00000 0.00009 0.00009 1.14749 D11 -1.76311 0.00002 0.00000 0.00002 0.00002 -1.76309 D12 -3.43176 0.00000 0.00000 0.00004 0.00004 -3.43172 D13 0.72773 -0.00005 0.00000 -0.00021 -0.00021 0.72753 Item Value Threshold Pt 31 Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.000990 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in energy=-5.032455D-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 H 1 1.083185( 1) 3 3 H 1 1.083141( 2) 2 108.449( 16) 4 4 C 1 1.498626( 3) 3 111.406( 17) 2 123.737( 30) 0 5 5 C 4 1.319366( 4) 1 121.969( 18) 3 41.679( 31) 0 6 6 H 5 1.070476( 5) 4 121.969( 19) 1 -13.944( 32) 0 7 7 H 5 1.074179( 6) 4 122.201( 20) 1 168.405( 33) 0 8 8 H 4 1.075738( 7) 1 116.915( 21) 5 167.134( 34) 0 9 9 H 5 2.903026( 8) 4 113.195( 22) 1 65.297( 35) 0 10 10 C 5 2.522076( 9) 4 91.809( 23) 1 65.750( 36) 0 11 11 C 10 1.319375( 10) 5 91.805( 24) 4 -55.750( 37) 0 12 12 H 10 1.070500( 11) 5 80.307( 25) 4 66.398( 38) 0 13 13 C 11 1.498629( 12) 10 121.975( 26) 5 65.746( 39) 0 14 14 H 11 1.075741( 13) 10 119.850( 27) 5 -101.017( 40) 0 15 15 H 13 1.083211( 14) 11 112.013( 28) 10 -196.623( 41) 0 16 16 H 13 1.083094( 15) 11 111.409( 29) 10 41.684( 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 1 0 0.000000 0.000000 1.083185 3 1 0 1.027473 0.000000 -0.342774 4 6 0 -0.764074 1.160279 -0.561981 5 6 0 -0.631423 1.541480 -1.818093 6 1 0 0.172760 1.194738 -2.433704 7 1 0 -1.300276 2.246278 -2.276086 8 1 0 -1.579043 1.538952 0.029325 9 1 0 -1.573017 -0.439633 -3.719711 10 6 0 -1.639719 -0.610967 -2.661406 11 6 0 -0.748879 -1.332748 -2.008578 12 1 0 -2.495024 -0.189912 -2.174438 13 6 0 -0.694861 -1.362429 -0.511217 14 1 0 0.092065 -1.749223 -2.534487 15 1 0 -0.117741 -2.201589 -0.142314 16 1 0 -1.687437 -1.413120 -0.080733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083185 0.000000 3 H 1.083141 1.757572 0.000000 4 C 1.498626 2.153284 2.145679 0.000000 5 C 2.465831 3.345486 2.702715 1.319366 0.000000 6 H 2.716645 3.718300 2.555371 2.093368 1.070476 7 H 3.452108 4.245137 3.768538 2.098823 1.074179 8 H 2.205133 2.443843 3.049714 1.075738 2.076281 9 H 4.062500 5.073014 4.284802 3.631166 2.903026 10 C 3.185128 4.133270 3.586537 2.882993 2.522076 11 C 2.524167 3.449063 2.776066 2.882370 2.882927 12 H 3.315026 4.107715 3.974802 2.723825 2.568601 13 C 1.612572 2.209335 2.202503 2.524168 3.185065 14 H 3.080890 4.019429 2.956074 3.617866 3.444617 15 H 2.209324 2.522440 2.489717 3.449062 4.133119 16 H 2.202469 2.489791 3.071858 2.776074 3.586538 6 7 8 9 10 6 H 0.000000 7 H 1.816705 0.000000 8 H 3.042008 2.427538 0.000000 9 H 2.715275 3.061464 4.239117 0.000000 10 C 2.568560 2.903022 3.444687 1.074158 0.000000 11 C 2.723662 3.631119 3.617856 2.098770 1.319375 12 H 3.016877 2.715286 2.946959 1.816680 1.070500 13 C 3.314789 4.062518 3.080905 3.452122 2.465921 14 H 2.946791 4.239034 4.491974 2.427402 2.076250 15 H 4.107298 5.072957 4.019517 4.245007 3.345493 16 H 3.974636 4.284934 2.956111 3.768678 2.702887 11 12 13 14 15 11 C 0.000000 12 H 2.093468 0.000000 13 C 1.498629 2.716927 0.000000 14 H 1.075741 3.042058 2.205104 0.000000 15 H 2.153175 3.718582 1.083211 2.443593 0.000000 16 H 2.145678 2.555785 1.083094 3.049672 1.757675 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.4491 H2-C1-C4=112.0242 H3-C1-C4=111.4059 C1-C4-C5=121.9686 C4-C5-H6=121.9685 C4-C5-H7=122.2012 H6-C5-H7=115.7919 C1-C4-H8=116.915 C5-C4-H8=119.8536 C4-C5-H9=113.1948 H6-C5-H9= 69.2623 H7-C5-H9= 88.0809 C4-C5-C10= 91.8087 H6-C5-C10= 80.3053 H7-C5-C10= 99.6987 H9-C5-C10= 21.3906 C5-C10-C11= 91.8053 C5-C10-H12= 80.3073 C11-C10-H12=121.9756 C10-C11-C13=121.9754 C10-C11-H14=119.8495 C13-C11-H14=116.912 C11-C13-H15=112.0134 C11-C13-H16=111.4085 H15-C13-H16=108.46 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 -0.776188 1.226544 -0.219002 2 1 0 -1.247663 2.113340 0.186699 3 1 0 -0.818210 1.280066 -1.300003 4 6 0 -1.411414 -0.031150 0.291461 5 6 0 -1.225140 -1.196789 -0.297874 6 1 0 -0.801419 -1.275154 -1.277791 7 1 0 -1.522137 -2.122819 0.158331 8 1 0 -1.850675 0.008698 1.272621 9 1 0 1.522885 -2.122265 -0.158535 10 6 0 1.225573 -1.196444 0.297838 11 6 0 1.411410 -0.030673 -0.291390 12 1 0 0.801902 -1.275194 1.277773 13 6 0 0.775750 1.226821 0.219034 14 1 0 1.850670 0.009358 -1.272546 15 1 0 1.246951 2.113670 -0.186941 16 1 0 0.817752 1.280446 1.299984 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5715689 3.8562547 2.3969452 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 230.7254867065 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) = -231.666194297 A.U. after 13 cycles Convg = 0.1980D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002532016 -0.005906438 -0.003542257 2 1 0.000033582 -0.000291948 -0.000265244 3 1 -0.000218681 -0.000208016 -0.000311172 4 6 -0.000354005 0.001010003 0.001136789 5 6 0.007629519 0.019060069 0.008535869 6 1 -0.000032661 0.000932888 0.000167330 7 1 0.001341109 0.002723675 0.001443049 8 1 0.000400466 0.000325470 0.000538661 9 1 -0.001129942 -0.003034637 -0.000922778 10 6 -0.007341512 -0.019484563 -0.007770806 11 6 0.000565205 -0.001317832 -0.000592388 12 1 -0.000152097 -0.000645144 -0.000680318 13 6 0.001978482 0.006777228 0.001995287 14 1 -0.000129305 -0.000719275 0.000146388 15 1 -0.000104717 0.000367915 0.000167070 16 1 0.000046573 0.000410606 -0.000045480 ------------------------------------------------------------------- Cartesian Forces: Max 0.019484563 RMS 0.004845629 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000265( 1) 3 H 1 -0.000109( 2) 2 -0.000069( 16) 4 C 1 0.002030( 3) 3 -0.000256( 17) 2 0.000567( 30) 0 5 C 4 -0.000592( 4) 1 -0.010920( 18) 3 -0.000546( 31) 0 6 H 5 -0.000423( 5) 4 0.000789( 19) 1 -0.001294( 32) 0 7 H 5 0.000337( 6) 4 -0.001515( 20) 1 0.005600( 33) 0 8 H 4 0.000107( 7) 1 -0.000462( 21) 5 0.001273( 34) 0 9 H 5 0.003042( 8) 4 -0.007818( 22) 1 -0.001164( 35) 0 10 C 5 0.016791( 9) 4 -0.025540( 23) 1 -0.021885( 36) 0 11 C 10 -0.000601( 10) 5 -0.028633( 24) 4 0.004832( 37) 0 12 H 10 -0.000442( 11) 5 0.001569( 25) 4 0.000648( 38) 0 13 C 11 0.002035( 12) 10 -0.010340( 26) 5 -0.017607( 39) 0 14 H 11 0.000106( 13) 10 0.000764( 27) 5 -0.001119( 40) 0 15 H 13 -0.000284( 14) 11 0.000579( 28) 10 0.000221( 41) 0 16 H 13 -0.000080( 15) 11 -0.000050( 29) 10 -0.000776( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.028632910 RMS 0.008335377 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 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38931 B2 0.00816 0.38733 B3 -0.00371 0.01248 0.48435 B4 0.01015 -0.00846 0.09355 0.51567 B5 -0.00387 0.00678 -0.01064 0.02157 0.38998 B6 0.00359 -0.00513 0.00663 -0.00389 0.00658 B7 0.00259 -0.00283 0.00872 0.00349 0.00079 B8 -0.00590 0.00637 -0.00668 0.00834 -0.00380 B9 0.01417 -0.01250 -0.01632 0.02911 0.01344 B10 0.00830 -0.00879 0.02691 -0.07928 0.01663 B11 -0.00377 0.00588 -0.00475 0.00551 -0.00063 B12 -0.01044 0.00976 -0.06758 0.02610 -0.01305 B13 0.00279 -0.00431 0.00426 -0.00509 0.00245 B14 0.00160 -0.00083 0.00024 -0.00323 0.00308 B15 -0.00163 0.00379 -0.00919 0.01303 -0.00640 A1 0.00025 0.02392 -0.02907 -0.02138 -0.00521 A2 -0.01897 0.02109 0.01303 -0.01240 0.00003 A3 0.02882 -0.02437 0.13485 0.07910 0.02291 A4 -0.00217 0.00381 -0.00574 0.04309 -0.00100 A5 0.00082 0.00091 0.00854 0.03907 -0.01972 A6 -0.00144 0.00461 0.04014 -0.03722 -0.00385 A7 -0.02401 0.04614 -0.10904 0.08464 -0.03021 A8 0.11606 -0.13488 0.27117 -0.13789 0.17044 A9 0.09058 -0.08971 0.11076 -0.21682 0.13703 A10 0.00131 -0.00122 0.01523 -0.01993 0.00104 A11 0.01948 -0.01867 -0.01344 -0.08845 0.02996 A12 0.00075 -0.00068 0.00131 -0.00119 0.00117 A13 -0.00191 0.00144 0.01301 -0.00127 -0.00202 A14 -0.00116 0.00143 0.00339 -0.00280 -0.00150 D1 0.00974 -0.00215 0.02383 -0.03519 0.00214 D2 -0.00583 0.00136 -0.01075 -0.02909 -0.00849 D3 0.00012 0.00142 -0.01523 0.02612 0.01248 D4 0.00022 0.00077 0.00986 -0.01458 -0.00897 D5 0.00008 -0.00015 -0.00255 0.01007 0.00256 D6 0.00098 0.00008 0.00549 -0.01180 -0.00175 D7 0.04392 -0.04875 0.13056 -0.04454 0.06462 D8 -0.00527 0.00222 0.04180 -0.04225 -0.00930 D9 0.00002 -0.00018 -0.00048 -0.00288 -0.00017 D10 0.04541 -0.04597 0.07315 -0.14599 0.07008 D11 -0.00028 -0.00044 0.00099 0.00037 -0.00162 D12 0.00135 -0.00214 0.03676 0.00558 0.00352 D13 -0.00390 0.00461 -0.01231 -0.00045 -0.00687 B6 B7 B8 B9 B10 B6 0.39054 B7 0.00037 0.38812 B8 0.00235 -0.00331 0.12511 B9 -0.00361 0.00285 -0.03228 0.19766 B10 -0.00784 -0.00243 0.00140 0.03792 0.51997 B11 0.00100 0.00009 0.00426 0.00253 0.00898 B12 0.00664 0.00249 -0.00803 -0.01580 0.09354 B13 -0.00155 -0.00112 -0.00358 0.00224 0.00200 B14 -0.00143 -0.00065 0.00211 -0.00042 -0.00132 B15 0.00396 0.00270 -0.00147 0.00735 0.01327 A1 0.00030 0.00173 -0.00640 -0.00206 -0.00007 A2 -0.00186 0.00616 -0.00358 -0.00530 -0.00118 A3 -0.00544 -0.02602 0.03108 0.04766 -0.08739 A4 -0.01742 0.00499 -0.00584 -0.00409 0.00115 A5 0.00302 -0.00189 -0.00369 -0.00544 -0.00274 A6 0.00098 0.00101 0.00123 -0.00187 0.00050 A7 0.03013 0.01606 0.78458 0.00947 0.09212 A8 -0.09289 -0.02913 -0.63078 0.35323 -0.30333 A9 -0.06027 -0.01373 0.15613 0.38652 -0.10835 A10 -0.00067 0.00086 0.00245 0.03605 -0.04211 A11 -0.01267 -0.00256 0.02635 0.05562 0.11381 A12 -0.00048 0.00008 -0.00096 0.00042 0.03841 A13 0.00056 -0.00010 -0.00421 -0.00502 -0.00607 A14 0.00034 -0.00059 -0.00437 -0.00604 -0.00480 D1 0.00021 -0.00046 0.00246 -0.01697 0.00425 D2 0.00289 0.00056 -0.00548 0.01866 0.00520 D3 0.01067 0.00107 0.00677 -0.04008 0.01683 D4 -0.00880 -0.00141 -0.00479 0.02139 -0.00609 D5 -0.00127 0.00592 0.00027 -0.00131 -0.00044 D6 0.00094 0.00318 -0.02410 0.01080 0.05018 D7 -0.03202 -0.00769 0.09626 0.17116 -0.21216 D8 0.00262 0.00211 -0.00369 0.00159 -0.04461 D9 -0.00052 -0.00055 -0.00266 -0.00269 0.03339 D10 -0.03277 -0.00631 0.08787 0.14845 -0.05140 D11 0.00049 0.00039 0.00757 -0.00762 0.00187 D12 -0.00168 -0.00074 0.00228 -0.01611 -0.03549 D13 0.00254 0.00100 -0.00630 0.03475 0.00616 B11 B12 B13 B14 B15 B11 0.39769 B12 -0.00465 0.48401 B13 -0.00022 0.01102 0.38689 B14 0.00049 0.00612 0.00023 0.39150 B15 -0.00179 -0.00596 0.00326 0.00592 0.38802 A1 -0.00101 0.01464 -0.00004 0.00096 -0.00230 A2 0.00105 0.00498 -0.00149 0.00059 -0.00041 A3 0.00807 -0.01527 -0.00578 -0.00393 0.02220 A4 0.00082 -0.00298 -0.00054 0.00058 -0.00173 A5 -0.00065 0.00071 0.00029 -0.00002 -0.00052 A6 0.00053 -0.00117 -0.00036 -0.00037 0.00073 A7 -0.00302 -0.12329 0.03454 0.02909 -0.05205 A8 0.04381 0.22403 -0.06381 -0.05050 0.15326 A9 0.04098 0.17460 -0.03113 -0.01944 0.10170 A10 -0.01313 0.01765 -0.00274 0.00001 -0.00109 A11 0.00459 0.09807 -0.02908 0.00707 0.01134 A12 0.00466 -0.03812 0.00129 0.00117 -0.00388 A13 -0.00042 0.04207 -0.00205 0.00271 -0.01894 A14 0.00220 0.04538 0.00484 -0.01793 0.00146 D1 -0.00119 0.03811 0.00016 -0.00131 0.00237 D2 -0.00306 0.02422 0.00246 0.00051 -0.00343 D3 -0.00030 -0.01389 -0.00031 -0.00031 -0.00002 D4 0.00234 0.00823 -0.00153 0.00061 0.00059 D5 0.00172 -0.00086 -0.00051 -0.00004 0.00132 D6 -0.04247 0.02131 0.00043 0.00262 0.00010 D7 0.06130 0.05939 -0.01137 -0.01523 0.04976 D8 -0.02259 0.05210 -0.00442 -0.00078 -0.00404 D9 -0.00057 -0.00183 0.00371 -0.00035 0.00136 D10 0.02524 0.14122 -0.00920 -0.01175 0.05154 D11 -0.00130 -0.00977 -0.00558 0.00091 -0.00235 D12 -0.00098 0.00486 -0.00048 0.00729 0.01163 D13 -0.00182 -0.01520 -0.00015 -0.00943 -0.01601 A1 A2 A3 A4 A5 A1 0.25896 A2 0.11664 0.28504 A3 -0.05751 -0.01961 0.64627 A4 -0.00153 0.00000 -0.02080 0.26451 A5 -0.00517 -0.00498 0.03156 0.09171 0.26309 A6 0.00459 0.02318 0.13924 -0.02206 0.00605 A7 -0.03776 -0.02245 0.27439 -0.02225 -0.00762 A8 -0.01650 -0.01350 -0.05061 0.05182 0.01101 A9 -0.02697 -0.04353 -0.04912 0.02014 -0.01548 A10 -0.00201 -0.00282 -0.00835 -0.00348 0.00251 A11 -0.00146 0.01068 -0.01367 -0.00008 -0.00583 A12 0.00018 0.00083 0.00165 -0.00088 0.00050 A13 -0.00212 -0.00297 -0.01043 0.00011 0.00042 A14 0.00016 0.00049 0.00545 -0.00024 -0.00012 D1 -0.02505 -0.05798 -0.09879 -0.00179 0.00099 D2 0.03608 -0.03182 -0.11337 -0.00208 -0.00039 D3 0.00216 0.00256 0.00184 -0.01368 -0.05134 D4 -0.00457 -0.00161 -0.00566 0.04982 0.01869 D5 0.00480 -0.01076 -0.03099 -0.00458 0.00408 D6 0.00111 -0.00058 -0.01364 0.00054 0.00483 D7 -0.01455 -0.05487 -0.01817 -0.01010 0.01428 D8 0.01565 -0.04316 -0.24348 0.00428 0.00229 D9 -0.00031 -0.00068 -0.00034 -0.00019 0.00032 D10 -0.00697 -0.03953 -0.19187 0.00483 -0.00656 D11 0.00013 0.00108 0.00260 0.00089 0.00021 D12 -0.00258 0.00011 -0.01410 -0.00009 -0.00033 D13 0.00199 -0.00344 -0.02209 0.00002 0.00127 A6 A7 A8 A9 A10 A6 0.29822 A7 0.00395 8.42803 A8 -0.00355 -7.05671 6.79493 A9 -0.00291 1.27808 -0.71139 1.06384 A10 -0.00100 -0.02065 -0.01073 0.00800 0.19472 A11 -0.00360 0.31713 -0.36670 0.20161 -0.00689 A12 0.00037 0.00454 -0.00927 -0.01260 -0.00650 A13 0.00078 -0.00520 -0.02878 -0.06671 -0.00091 A14 -0.00062 -0.02760 -0.01828 -0.03864 -0.00225 D1 -0.00045 0.03408 -0.22376 -0.09703 -0.00276 D2 0.00099 -0.04480 -0.00092 0.07761 0.00075 D3 -0.00897 0.00817 0.07361 0.02684 -0.00681 D4 -0.00438 -0.00934 -0.04620 0.00369 -0.00734 D5 -0.02717 0.00371 -0.00464 -0.00036 0.00018 D6 -0.00101 -0.09683 0.07430 -0.11695 0.06603 D7 0.00140 0.79414 -0.44197 0.35868 -0.06593 D8 0.00409 0.14036 -0.18041 -0.04038 0.04911 D9 0.00011 -0.12683 0.14916 -0.02349 -0.00498 D10 0.00070 0.69346 -0.41224 0.35781 -0.02789 D11 -0.00028 -0.02710 0.02887 -0.00257 -0.02620 D12 0.00083 0.02629 -0.11240 -0.17842 -0.00171 D13 0.00079 -0.04803 0.21164 0.13487 0.00675 A11 A12 A13 A14 D1 A11 0.64556 A12 0.14027 0.29815 A13 -0.00482 0.00586 0.26219 A14 -0.01588 -0.02233 0.09034 0.26321 D1 -0.01947 -0.00112 -0.00027 0.00018 0.15272 D2 -0.03760 -0.00153 0.00234 -0.00177 0.10846 D3 0.00745 -0.00067 0.00167 0.00268 0.00177 D4 -0.00012 -0.00071 -0.00241 -0.00251 -0.00161 D5 -0.00148 0.00030 -0.00013 -0.00078 0.01696 D6 0.03782 -0.00763 0.01175 0.00271 -0.00139 D7 -0.23930 0.00355 -0.01986 -0.04267 -0.04186 D8 -0.21822 -0.02805 0.02934 -0.04086 0.05837 D9 -0.00135 0.01791 0.00016 0.00086 -0.00009 D10 -0.06415 -0.03377 -0.00643 -0.05675 -0.02673 D11 0.03151 0.02716 -0.00403 0.00461 -0.00021 D12 -0.10447 0.00443 -0.02059 -0.05170 -0.00381 D13 -0.00263 0.00904 0.05316 0.01484 0.00615 D2 D3 D4 D5 D6 D2 0.22510 D3 -0.00425 0.15125 D4 -0.00195 -0.03112 0.13572 D5 0.03692 -0.01960 -0.01545 0.09908 D6 0.00277 0.00002 -0.00232 0.00003 0.88637 D7 0.16661 -0.07646 -0.06349 -0.00403 -0.90267 D8 0.18427 -0.00970 0.00558 -0.00277 0.25671 D9 0.00009 0.00072 -0.00341 -0.00098 0.22519 D10 0.09563 0.01365 -0.00078 -0.00177 -0.00519 D11 0.00006 -0.00045 -0.00010 -0.00176 0.00258 D12 0.00127 0.00264 -0.00155 -0.00005 -0.00642 D13 0.01319 -0.00292 0.00099 -0.00054 0.00453 D7 D8 D9 D10 D11 D7 1.62693 D8 0.17092 0.94245 D9 -0.21815 -0.13892 0.26499 D10 0.31945 0.42286 0.00963 0.66987 D11 0.00136 -0.00018 0.00325 -0.05824 0.09906 D12 -0.01935 0.05317 -0.00282 -0.02627 -0.01557 D13 0.11799 0.12990 0.00169 0.22425 -0.01947 D12 D13 D12 0.13834 D13 -0.03407 0.15471 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 148.48133 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 39 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04692 0.00000 -0.00002 0.00003 0.00001 2.04693 B2 2.04684 0.00000 0.00003 -0.00003 0.00000 2.04684 B3 2.83199 0.00002 0.00001 0.00002 0.00003 2.83202 B4 2.49324 -0.00001 0.00000 -0.00002 -0.00002 2.49322 B5 2.02291 -0.00001 -0.00004 0.00004 0.00000 2.02290 B6 2.02990 0.00001 0.00003 -0.00002 0.00000 2.02991 B7 2.03285 0.00001 0.00001 0.00000 0.00001 2.03286 B8 5.48592 -0.00003 -0.00009 -0.00001 -0.00010 5.48582 B9 4.76603 -0.00001 -0.00003 -0.00001 -0.00004 4.76599 B10 2.49326 0.00000 0.00000 -0.00002 -0.00001 2.49324 B11 2.02295 -0.00002 -0.00004 0.00000 -0.00003 2.02292 B12 2.83200 0.00002 0.00001 0.00002 0.00003 2.83203 B13 2.03286 0.00001 0.00002 -0.00001 0.00001 2.03287 B14 2.04697 0.00000 0.00001 -0.00001 0.00000 2.04697 B15 2.04675 0.00000 -0.00003 0.00003 0.00001 2.04676 A1 1.89279 0.00000 -0.00001 -0.00001 -0.00001 1.89278 A2 1.94440 0.00000 -0.00001 -0.00001 -0.00002 1.94438 A3 2.12875 -0.00001 0.00000 -0.00001 -0.00001 2.12874 A4 2.12875 0.00001 0.00000 0.00001 0.00001 2.12877 A5 2.13281 0.00001 0.00000 0.00001 0.00001 2.13282 A6 2.04055 0.00000 0.00000 0.00000 0.00000 2.04055 A7 1.97562 -0.00001 -0.00001 0.00002 0.00002 1.97564 A8 1.60236 -0.00002 0.00000 0.00001 0.00001 1.60238 A9 1.60230 -0.00003 0.00000 0.00001 0.00001 1.60231 A10 1.40163 0.00000 -0.00001 0.00000 0.00000 1.40162 A11 2.12887 0.00000 0.00000 -0.00001 -0.00001 2.12886 A12 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A13 1.95500 0.00000 -0.00001 -0.00001 -0.00001 1.95499 A14 1.94445 0.00000 -0.00001 -0.00001 -0.00001 1.94443 D1 2.15962 -0.00002 -0.00002 -0.00007 -0.00009 2.15953 D2 0.72744 0.00002 0.00002 0.00006 0.00008 0.72751 D3 -0.24338 -0.00001 0.00000 -0.00004 -0.00004 -0.24342 D4 2.93923 -0.00001 -0.00002 -0.00002 -0.00005 2.93918 D5 2.91703 -0.00001 -0.00001 -0.00004 -0.00005 2.91698 D6 1.13965 -0.00001 0.00000 -0.00002 -0.00003 1.13962 D7 1.14756 -0.00002 -0.00001 -0.00002 -0.00003 1.14753 D8 -0.97302 -0.00001 0.00000 0.00000 0.00000 -0.97302 D9 1.15887 0.00000 -0.00001 0.00001 0.00000 1.15887 D10 1.14749 -0.00003 -0.00001 -0.00002 -0.00003 1.14746 D11 -1.76309 0.00000 0.00000 0.00001 0.00002 -1.76307 D12 -3.43172 -0.00001 0.00000 -0.00002 -0.00002 -3.43173 D13 0.72753 0.00003 0.00002 0.00006 0.00008 0.72761 Item Value Threshold Pt 31 Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000104 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in energy=-1.109409D-09 Optimization completed. -- Optimized point # 31 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0832 -DE/DX = -0.0003 ! ! B2 1.0831 -DE/DX = -0.0001 ! ! B3 1.4986 -DE/DX = 0.002 ! ! B4 1.3194 -DE/DX = -0.0006 ! ! B5 1.0705 -DE/DX = -0.0004 ! ! B6 1.0742 -DE/DX = 0.0003 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.903 -DE/DX = 0.003 ! ! B9 2.5221 -DE/DX = 0.0168 ! ! B10 1.3194 -DE/DX = -0.0006 ! ! B11 1.0705 -DE/DX = -0.0004 ! ! B12 1.4986 -DE/DX = 0.002 ! ! B13 1.0757 -DE/DX = 0.0001 ! ! B14 1.0832 -DE/DX = -0.0003 ! ! B15 1.0831 -DE/DX = -0.0001 ! ! A1 108.4484 -DE/DX = -0.0001 ! ! A2 111.4048 -DE/DX = -0.0003 ! ! A3 121.9679 -DE/DX = -0.0109 ! ! A4 121.9694 -DE/DX = 0.0008 ! ! A5 122.2017 -DE/DX = -0.0015 ! ! A6 116.9148 -DE/DX = -0.0005 ! ! A7 113.1958 -DE/DX = -0.0078 ! ! A8 91.8094 -DE/DX = -0.0255 ! ! A9 91.8056 -DE/DX = -0.0286 ! ! A10 80.3072 -DE/DX = 0.0016 ! ! A11 121.975 -DE/DX = -0.0103 ! ! A12 119.8495 -DE/DX = 0.0008 ! ! A13 112.0126 -DE/DX = 0.0006 ! ! A14 111.4078 -DE/DX = 0.0 ! ! D1 123.7321 -DE/DX = 0.0006 ! ! D2 41.6833 -DE/DX = -0.0005 ! ! D3 -13.9468 -DE/DX = -0.0013 ! ! D4 168.4025 -DE/DX = 0.0056 ! ! D5 167.1309 -DE/DX = 0.0013 ! ! D6 65.2953 -DE/DX = -0.0012 ! ! D7 65.7487 -DE/DX = -0.0219 ! ! D8 -55.75 -DE/DX = 0.0048 ! ! D9 66.3982 -DE/DX = 0.0006 ! ! D10 65.7447 -DE/DX = -0.0176 ! ! D11 -101.0166 -DE/DX = -0.0011 ! ! D12 -196.6239 -DE/DX = 0.0002 ! ! D13 41.6888 -DE/DX = -0.0008 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.96596 NET REACTION COORDINATE UP TO THIS POINT = 3.09668 # OF POINTS ALONG THE PATH = 31 # 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 H 1 1.083347( 1) 3 3 H 1 1.083135( 2) 2 108.388( 16) 4 4 C 1 1.499672( 3) 3 111.315( 17) 2 123.497( 30) 0 5 5 C 4 1.318930( 4) 1 122.062( 18) 3 41.451( 31) 0 6 6 H 5 1.070600( 5) 4 121.972( 19) 1 -13.321( 32) 0 7 7 H 5 1.074141( 6) 4 122.202( 20) 1 168.700( 33) 0 8 8 H 4 1.075760( 7) 1 116.896( 21) 5 167.573( 34) 0 9 9 H 5 2.926197( 8) 4 112.633( 22) 1 65.338( 35) 0 10 10 C 5 2.540050( 9) 4 91.452( 23) 1 65.800( 36) 0 11 11 C 10 1.318936( 10) 5 91.448( 24) 4 -55.734( 37) 0 12 12 H 10 1.070496( 11) 5 80.009( 25) 4 66.500( 38) 0 13 13 C 11 1.499665( 12) 10 122.070( 26) 5 65.795( 39) 0 14 14 H 11 1.075765( 13) 10 119.863( 27) 5 -101.416( 40) 0 15 15 H 13 1.083265( 14) 11 111.916( 28) 10 -197.080( 41) 0 16 16 H 13 1.083259( 15) 11 111.319( 29) 10 41.460( 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 1 0 0.000000 0.000000 1.083347 3 1 0 1.027830 0.000000 -0.341682 4 6 0 -0.760528 1.165046 -0.559714 5 6 0 -0.622631 1.554540 -1.812254 6 1 0 0.178306 1.203838 -2.430066 7 1 0 -1.286380 2.266335 -2.266747 8 1 0 -1.573399 1.545696 0.033250 9 1 0 -1.574216 -0.445391 -3.724685 10 6 0 -1.639877 -0.610912 -2.665413 11 6 0 -0.747811 -1.327518 -2.009452 12 1 0 -2.492664 -0.184065 -2.179081 13 6 0 -0.694832 -1.355423 -0.510983 14 1 0 0.092134 -1.747883 -2.533908 15 1 0 -0.120940 -2.196961 -0.142302 16 1 0 -1.688537 -1.405679 -0.082641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083347 0.000000 3 H 1.083135 1.757027 0.000000 4 C 1.499672 2.152994 2.145482 0.000000 5 C 2.467494 3.344961 2.702442 1.318930 0.000000 6 H 2.717764 3.718211 2.555829 2.093116 1.070600 7 H 3.453866 4.244311 3.767986 2.098408 1.074141 8 H 2.205871 2.442839 3.048957 1.075760 2.076035 9 H 4.068145 5.078750 4.291121 3.643163 2.926197 10 C 3.188548 4.137102 3.590208 2.891583 2.540050 11 C 2.521790 3.447743 2.774286 2.883536 2.891508 12 H 3.315969 4.109828 3.975398 2.728139 2.579600 13 C 1.606570 2.204961 2.198500 2.521796 3.188481 14 H 3.079655 4.018472 2.955753 3.620722 3.455094 15 H 2.204884 2.518626 2.487179 3.447665 4.136930 16 H 2.198618 2.487291 3.069476 2.774424 3.590351 6 7 8 9 10 6 H 0.000000 7 H 1.816833 0.000000 8 H 3.041918 2.427279 0.000000 9 H 2.732641 3.092231 4.252822 0.000000 10 C 2.579631 2.926166 3.455164 1.074135 0.000000 11 C 2.728072 3.643081 3.620716 2.098361 1.318936 12 H 3.020488 2.732630 2.954916 1.816790 1.070496 13 C 3.315882 4.068141 3.079702 3.453890 2.467585 14 H 2.954803 4.252719 4.495771 2.427170 2.076020 15 H 4.109604 5.078634 4.018450 4.244229 3.344968 16 H 3.975562 4.291356 2.955893 3.768250 2.702727 11 12 13 14 15 11 C 0.000000 12 H 2.093029 0.000000 13 C 1.499665 2.717872 0.000000 14 H 1.075765 3.041810 2.205804 0.000000 15 H 2.152939 3.718238 1.083265 2.442714 0.000000 16 H 2.145617 2.556174 1.083259 3.049033 1.756999 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.3884 H2-C1-C4=111.9146 H3-C1-C4=111.3153 C1-C4-C5=122.0618 C4-C5-H6=121.972 C4-C5-H7=122.2022 H6-C5-H7=115.7974 C1-C4-H8=116.8956 C5-C4-H8=119.8656 C4-C5-H9=112.6329 H6-C5-H9= 69.0381 H7-C5-H9= 88.5915 C4-C5-C10= 91.4523 H6-C5-C10= 80.0095 H7-C5-C10=100.0987 H9-C5-C10= 21.1853 C5-C10-C11= 91.4485 C5-C10-H12= 80.0092 C11-C10-H12=121.9716 C10-C11-C13=122.0695 C10-C11-H14=119.8633 C13-C11-H14=116.8899 C11-C13-H15=111.9157 C11-C13-H16=111.3191 H15-C13-H16=108.3828 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 -0.773340 1.226145 -0.218016 2 1 0 -1.245705 2.112954 0.187054 3 1 0 -0.817516 1.278952 -1.298960 4 6 0 -1.411716 -0.031020 0.292893 5 6 0 -1.234285 -1.196582 -0.298344 6 1 0 -0.806771 -1.276757 -1.276602 7 1 0 -1.537824 -2.121181 0.156364 8 1 0 -1.852509 0.010741 1.273309 9 1 0 1.538539 -2.120680 -0.156495 10 6 0 1.234685 -1.196259 0.298350 11 6 0 1.411706 -0.030597 -0.292825 12 1 0 0.807230 -1.276625 1.276504 13 6 0 0.772940 1.226407 0.217973 14 1 0 1.852492 0.011329 -1.273243 15 1 0 1.244968 2.113272 -0.187148 16 1 0 0.817148 1.279430 1.299030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5733312 3.8393540 2.3910562 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 230.6134745573 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) = -231.667254153 A.U. after 10 cycles Convg = 0.3226D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002107992 -0.004641354 -0.003124331 2 1 0.000064636 -0.000252104 -0.000292061 3 1 -0.000145692 -0.000183226 -0.000335198 4 6 -0.000203762 0.001137424 0.001382480 5 6 0.007357337 0.018286930 0.008172469 6 1 -0.000040543 0.000982848 0.000223071 7 1 0.001288853 0.002663519 0.001437138 8 1 0.000397526 0.000307248 0.000527653 9 1 -0.001083212 -0.002974085 -0.000901976 10 6 -0.007029630 -0.018696179 -0.007538269 11 6 0.000555551 -0.001645950 -0.000531071 12 1 -0.000215587 -0.000667100 -0.000677931 13 6 0.001319091 0.005662325 0.001454720 14 1 -0.000131000 -0.000699849 0.000148953 15 1 -0.000094426 0.000299822 0.000143478 16 1 0.000068850 0.000419731 -0.000089124 ------------------------------------------------------------------- Cartesian Forces: Max 0.018696179 RMS 0.004597647 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000292( 1) 3 H 1 -0.000033( 2) 2 -0.000132( 16) 4 C 1 0.001434( 3) 3 -0.000307( 17) 2 0.000490( 30) 0 5 C 4 -0.000468( 4) 1 -0.010008( 18) 3 -0.000613( 31) 0 6 H 5 -0.000481( 5) 4 0.000784( 19) 1 -0.001368( 32) 0 7 H 5 0.000361( 6) 4 -0.001525( 20) 1 0.005466( 33) 0 8 H 4 0.000099( 7) 1 -0.000467( 21) 5 0.001241( 34) 0 9 H 5 0.002974( 8) 4 -0.007666( 22) 1 -0.001281( 35) 0 10 C 5 0.017661( 9) 4 -0.019250( 23) 1 -0.018388( 36) 0 11 C 10 -0.000470( 10) 5 -0.022208( 24) 4 0.005009( 37) 0 12 H 10 -0.000402( 11) 5 0.001670( 25) 4 0.000654( 38) 0 13 C 11 0.001435( 12) 10 -0.009446( 26) 5 -0.014473( 39) 0 14 H 11 0.000099( 13) 10 0.000742( 27) 5 -0.001095( 40) 0 15 H 13 -0.000234( 14) 11 0.000489( 28) 10 0.000164( 41) 0 16 H 13 -0.000118( 15) 11 -0.000113( 29) 10 -0.000791( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.022207664 RMS 0.006995414 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38931 B2 0.00816 0.38733 B3 -0.00371 0.01248 0.48435 B4 0.01015 -0.00846 0.09355 0.51567 B5 -0.00387 0.00678 -0.01064 0.02157 0.38998 B6 0.00359 -0.00513 0.00663 -0.00389 0.00658 B7 0.00259 -0.00283 0.00872 0.00349 0.00079 B8 -0.00590 0.00637 -0.00668 0.00834 -0.00380 B9 0.01417 -0.01250 -0.01632 0.02911 0.01344 B10 0.00830 -0.00879 0.02691 -0.07928 0.01663 B11 -0.00377 0.00588 -0.00475 0.00551 -0.00063 B12 -0.01044 0.00976 -0.06758 0.02610 -0.01305 B13 0.00279 -0.00431 0.00426 -0.00509 0.00245 B14 0.00160 -0.00083 0.00024 -0.00323 0.00308 B15 -0.00163 0.00379 -0.00919 0.01303 -0.00640 A1 0.00025 0.02392 -0.02907 -0.02138 -0.00521 A2 -0.01897 0.02109 0.01303 -0.01240 0.00003 A3 0.02882 -0.02437 0.13485 0.07910 0.02291 A4 -0.00217 0.00381 -0.00574 0.04309 -0.00100 A5 0.00082 0.00091 0.00854 0.03907 -0.01972 A6 -0.00144 0.00461 0.04014 -0.03722 -0.00385 A7 -0.02401 0.04614 -0.10904 0.08464 -0.03021 A8 0.11606 -0.13488 0.27117 -0.13789 0.17044 A9 0.09058 -0.08971 0.11076 -0.21682 0.13703 A10 0.00131 -0.00122 0.01523 -0.01993 0.00104 A11 0.01948 -0.01867 -0.01344 -0.08845 0.02996 A12 0.00075 -0.00068 0.00131 -0.00119 0.00117 A13 -0.00191 0.00144 0.01301 -0.00127 -0.00202 A14 -0.00116 0.00143 0.00339 -0.00280 -0.00150 D1 0.00974 -0.00215 0.02383 -0.03519 0.00214 D2 -0.00583 0.00136 -0.01075 -0.02909 -0.00849 D3 0.00012 0.00142 -0.01523 0.02612 0.01248 D4 0.00022 0.00077 0.00986 -0.01458 -0.00897 D5 0.00008 -0.00015 -0.00255 0.01007 0.00256 D6 0.00098 0.00008 0.00549 -0.01180 -0.00175 D7 0.04392 -0.04875 0.13056 -0.04454 0.06462 D8 -0.00527 0.00222 0.04180 -0.04225 -0.00930 D9 0.00002 -0.00018 -0.00048 -0.00288 -0.00017 D10 0.04541 -0.04597 0.07315 -0.14599 0.07008 D11 -0.00028 -0.00044 0.00099 0.00037 -0.00162 D12 0.00135 -0.00214 0.03676 0.00558 0.00352 D13 -0.00390 0.00461 -0.01231 -0.00045 -0.00687 B6 B7 B8 B9 B10 B6 0.39054 B7 0.00037 0.38812 B8 0.00235 -0.00331 0.12511 B9 -0.00361 0.00285 -0.03228 0.19766 B10 -0.00784 -0.00243 0.00140 0.03792 0.51997 B11 0.00100 0.00009 0.00426 0.00253 0.00898 B12 0.00664 0.00249 -0.00803 -0.01580 0.09354 B13 -0.00155 -0.00112 -0.00358 0.00224 0.00200 B14 -0.00143 -0.00065 0.00211 -0.00042 -0.00132 B15 0.00396 0.00270 -0.00147 0.00735 0.01327 A1 0.00030 0.00173 -0.00640 -0.00206 -0.00007 A2 -0.00186 0.00616 -0.00358 -0.00530 -0.00118 A3 -0.00544 -0.02602 0.03108 0.04766 -0.08739 A4 -0.01742 0.00499 -0.00584 -0.00409 0.00115 A5 0.00302 -0.00189 -0.00369 -0.00544 -0.00274 A6 0.00098 0.00101 0.00123 -0.00187 0.00050 A7 0.03013 0.01606 0.78458 0.00947 0.09212 A8 -0.09289 -0.02913 -0.63078 0.35323 -0.30333 A9 -0.06027 -0.01373 0.15613 0.38652 -0.10835 A10 -0.00067 0.00086 0.00245 0.03605 -0.04211 A11 -0.01267 -0.00256 0.02635 0.05562 0.11381 A12 -0.00048 0.00008 -0.00096 0.00042 0.03841 A13 0.00056 -0.00010 -0.00421 -0.00502 -0.00607 A14 0.00034 -0.00059 -0.00437 -0.00604 -0.00480 D1 0.00021 -0.00046 0.00246 -0.01697 0.00425 D2 0.00289 0.00056 -0.00548 0.01866 0.00520 D3 0.01067 0.00107 0.00677 -0.04008 0.01683 D4 -0.00880 -0.00141 -0.00479 0.02139 -0.00609 D5 -0.00127 0.00592 0.00027 -0.00131 -0.00044 D6 0.00094 0.00318 -0.02410 0.01080 0.05018 D7 -0.03202 -0.00769 0.09626 0.17116 -0.21216 D8 0.00262 0.00211 -0.00369 0.00159 -0.04461 D9 -0.00052 -0.00055 -0.00266 -0.00269 0.03339 D10 -0.03277 -0.00631 0.08787 0.14845 -0.05140 D11 0.00049 0.00039 0.00757 -0.00762 0.00187 D12 -0.00168 -0.00074 0.00228 -0.01611 -0.03549 D13 0.00254 0.00100 -0.00630 0.03475 0.00616 B11 B12 B13 B14 B15 B11 0.39769 B12 -0.00465 0.48401 B13 -0.00022 0.01102 0.38689 B14 0.00049 0.00612 0.00023 0.39150 B15 -0.00179 -0.00596 0.00326 0.00592 0.38802 A1 -0.00101 0.01464 -0.00004 0.00096 -0.00230 A2 0.00105 0.00498 -0.00149 0.00059 -0.00041 A3 0.00807 -0.01527 -0.00578 -0.00393 0.02220 A4 0.00082 -0.00298 -0.00054 0.00058 -0.00173 A5 -0.00065 0.00071 0.00029 -0.00002 -0.00052 A6 0.00053 -0.00117 -0.00036 -0.00037 0.00073 A7 -0.00302 -0.12329 0.03454 0.02909 -0.05205 A8 0.04381 0.22403 -0.06381 -0.05050 0.15326 A9 0.04098 0.17460 -0.03113 -0.01944 0.10170 A10 -0.01313 0.01765 -0.00274 0.00001 -0.00109 A11 0.00459 0.09807 -0.02908 0.00707 0.01134 A12 0.00466 -0.03812 0.00129 0.00117 -0.00388 A13 -0.00042 0.04207 -0.00205 0.00271 -0.01894 A14 0.00220 0.04538 0.00484 -0.01793 0.00146 D1 -0.00119 0.03811 0.00016 -0.00131 0.00237 D2 -0.00306 0.02422 0.00246 0.00051 -0.00343 D3 -0.00030 -0.01389 -0.00031 -0.00031 -0.00002 D4 0.00234 0.00823 -0.00153 0.00061 0.00059 D5 0.00172 -0.00086 -0.00051 -0.00004 0.00132 D6 -0.04247 0.02131 0.00043 0.00262 0.00010 D7 0.06130 0.05939 -0.01137 -0.01523 0.04976 D8 -0.02259 0.05210 -0.00442 -0.00078 -0.00404 D9 -0.00057 -0.00183 0.00371 -0.00035 0.00136 D10 0.02524 0.14122 -0.00920 -0.01175 0.05154 D11 -0.00130 -0.00977 -0.00558 0.00091 -0.00235 D12 -0.00098 0.00486 -0.00048 0.00729 0.01163 D13 -0.00182 -0.01520 -0.00015 -0.00943 -0.01601 A1 A2 A3 A4 A5 A1 0.25896 A2 0.11664 0.28504 A3 -0.05751 -0.01961 0.64627 A4 -0.00153 0.00000 -0.02080 0.26451 A5 -0.00517 -0.00498 0.03156 0.09171 0.26309 A6 0.00459 0.02318 0.13924 -0.02206 0.00605 A7 -0.03776 -0.02245 0.27439 -0.02225 -0.00762 A8 -0.01650 -0.01350 -0.05061 0.05182 0.01101 A9 -0.02697 -0.04353 -0.04912 0.02014 -0.01548 A10 -0.00201 -0.00282 -0.00835 -0.00348 0.00251 A11 -0.00146 0.01068 -0.01367 -0.00008 -0.00583 A12 0.00018 0.00083 0.00165 -0.00088 0.00050 A13 -0.00212 -0.00297 -0.01043 0.00011 0.00042 A14 0.00016 0.00049 0.00545 -0.00024 -0.00012 D1 -0.02505 -0.05798 -0.09879 -0.00179 0.00099 D2 0.03608 -0.03182 -0.11337 -0.00208 -0.00039 D3 0.00216 0.00256 0.00184 -0.01368 -0.05134 D4 -0.00457 -0.00161 -0.00566 0.04982 0.01869 D5 0.00480 -0.01076 -0.03099 -0.00458 0.00408 D6 0.00111 -0.00058 -0.01364 0.00054 0.00483 D7 -0.01455 -0.05487 -0.01817 -0.01010 0.01428 D8 0.01565 -0.04316 -0.24348 0.00428 0.00229 D9 -0.00031 -0.00068 -0.00034 -0.00019 0.00032 D10 -0.00697 -0.03953 -0.19187 0.00483 -0.00656 D11 0.00013 0.00108 0.00260 0.00089 0.00021 D12 -0.00258 0.00011 -0.01410 -0.00009 -0.00033 D13 0.00199 -0.00344 -0.02209 0.00002 0.00127 A6 A7 A8 A9 A10 A6 0.29822 A7 0.00395 8.42803 A8 -0.00355 -7.05671 6.79493 A9 -0.00291 1.27808 -0.71139 1.06384 A10 -0.00100 -0.02065 -0.01073 0.00800 0.19472 A11 -0.00360 0.31713 -0.36670 0.20161 -0.00689 A12 0.00037 0.00454 -0.00927 -0.01260 -0.00650 A13 0.00078 -0.00520 -0.02878 -0.06671 -0.00091 A14 -0.00062 -0.02760 -0.01828 -0.03864 -0.00225 D1 -0.00045 0.03408 -0.22376 -0.09703 -0.00276 D2 0.00099 -0.04480 -0.00092 0.07761 0.00075 D3 -0.00897 0.00817 0.07361 0.02684 -0.00681 D4 -0.00438 -0.00934 -0.04620 0.00369 -0.00734 D5 -0.02717 0.00371 -0.00464 -0.00036 0.00018 D6 -0.00101 -0.09683 0.07430 -0.11695 0.06603 D7 0.00140 0.79414 -0.44197 0.35868 -0.06593 D8 0.00409 0.14036 -0.18041 -0.04038 0.04911 D9 0.00011 -0.12683 0.14916 -0.02349 -0.00498 D10 0.00070 0.69346 -0.41224 0.35781 -0.02789 D11 -0.00028 -0.02710 0.02887 -0.00257 -0.02620 D12 0.00083 0.02629 -0.11240 -0.17842 -0.00171 D13 0.00079 -0.04803 0.21164 0.13487 0.00675 A11 A12 A13 A14 D1 A11 0.64556 A12 0.14027 0.29815 A13 -0.00482 0.00586 0.26219 A14 -0.01588 -0.02233 0.09034 0.26321 D1 -0.01947 -0.00112 -0.00027 0.00018 0.15272 D2 -0.03760 -0.00153 0.00234 -0.00177 0.10846 D3 0.00745 -0.00067 0.00167 0.00268 0.00177 D4 -0.00012 -0.00071 -0.00241 -0.00251 -0.00161 D5 -0.00148 0.00030 -0.00013 -0.00078 0.01696 D6 0.03782 -0.00763 0.01175 0.00271 -0.00139 D7 -0.23930 0.00355 -0.01986 -0.04267 -0.04186 D8 -0.21822 -0.02805 0.02934 -0.04086 0.05837 D9 -0.00135 0.01791 0.00016 0.00086 -0.00009 D10 -0.06415 -0.03377 -0.00643 -0.05675 -0.02673 D11 0.03151 0.02716 -0.00403 0.00461 -0.00021 D12 -0.10447 0.00443 -0.02059 -0.05170 -0.00381 D13 -0.00263 0.00904 0.05316 0.01484 0.00615 D2 D3 D4 D5 D6 D2 0.22510 D3 -0.00425 0.15125 D4 -0.00195 -0.03112 0.13572 D5 0.03692 -0.01960 -0.01545 0.09908 D6 0.00277 0.00002 -0.00232 0.00003 0.88637 D7 0.16661 -0.07646 -0.06349 -0.00403 -0.90267 D8 0.18427 -0.00970 0.00558 -0.00277 0.25671 D9 0.00009 0.00072 -0.00341 -0.00098 0.22519 D10 0.09563 0.01365 -0.00078 -0.00177 -0.00519 D11 0.00006 -0.00045 -0.00010 -0.00176 0.00258 D12 0.00127 0.00264 -0.00155 -0.00005 -0.00642 D13 0.01319 -0.00292 0.00099 -0.00054 0.00453 D7 D8 D9 D10 D11 D7 1.62693 D8 0.17092 0.94245 D9 -0.21815 -0.13892 0.26499 D10 0.31945 0.42286 0.00963 0.66987 D11 0.00136 -0.00018 0.00325 -0.05824 0.09906 D12 -0.01935 0.05317 -0.00282 -0.02627 -0.01557 D13 0.11799 0.12990 0.00169 0.22425 -0.01947 D12 D13 D12 0.13834 D13 -0.03407 0.15471 ANGLE THETA= 148.12199 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 38 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04723 -0.00006 0.00000 -0.00015 -0.00015 2.04708 B2 2.04683 0.00005 0.00000 0.00013 0.00013 2.04695 B3 2.83397 -0.00011 0.00000 -0.00022 -0.00022 2.83375 B4 2.49242 0.00007 0.00000 0.00015 0.00015 2.49257 B5 2.02314 -0.00006 0.00000 -0.00018 -0.00018 2.02296 B6 2.02983 0.00002 0.00000 0.00008 0.00008 2.02991 B7 2.03289 -0.00001 0.00000 -0.00001 -0.00001 2.03288 B8 5.52971 0.00008 0.00000 0.00030 0.00030 5.53001 B9 4.80000 0.00015 0.00000 0.00010 0.00010 4.80010 B10 2.49243 0.00006 0.00000 0.00016 0.00016 2.49258 B11 2.02294 0.00004 0.00000 0.00003 0.00003 2.02298 B12 2.83396 -0.00011 0.00000 -0.00020 -0.00020 2.83375 B13 2.03290 -0.00001 0.00000 0.00000 0.00000 2.03290 B14 2.04707 0.00002 0.00000 0.00004 0.00004 2.04712 B15 2.04706 -0.00007 0.00000 -0.00018 -0.00018 2.04688 A1 1.89173 0.00001 0.00000 0.00009 0.00009 1.89183 A2 1.94282 0.00003 0.00000 0.00013 0.00013 1.94295 A3 2.13038 0.00000 0.00000 0.00001 0.00001 2.13039 A4 2.12881 -0.00002 0.00000 -0.00006 -0.00006 2.12875 A5 2.13283 -0.00003 0.00000 -0.00008 -0.00008 2.13275 A6 2.04021 -0.00001 0.00000 0.00002 0.00002 2.04023 A7 1.96581 0.00003 0.00000 -0.00002 -0.00002 1.96580 A8 1.59614 0.00023 0.00000 0.00003 0.00003 1.59617 A9 1.59608 0.00025 0.00000 0.00003 0.00003 1.59610 A10 1.39642 0.00008 0.00000 0.00018 0.00018 1.39660 A11 2.13052 0.00000 0.00000 0.00000 0.00000 2.13051 A12 2.09201 -0.00001 0.00000 -0.00004 -0.00004 2.09197 A13 1.95330 0.00001 0.00000 0.00007 0.00007 1.95336 A14 1.94288 0.00003 0.00000 0.00012 0.00012 1.94301 D1 2.15543 0.00007 0.00000 0.00038 0.00038 2.15582 D2 0.72346 -0.00006 0.00000 -0.00027 -0.00027 0.72319 D3 -0.23249 -0.00006 0.00000 -0.00011 -0.00011 -0.23260 D4 2.94437 0.00010 0.00000 0.00029 0.00029 2.94466 D5 2.92470 0.00000 0.00000 0.00005 0.00005 2.92475 D6 1.14036 0.00001 0.00000 0.00006 0.00006 1.14042 D7 1.14842 0.00014 0.00000 0.00009 0.00009 1.14851 D8 -0.97273 0.00003 0.00000 0.00003 0.00003 -0.97270 D9 1.16064 0.00002 0.00000 0.00004 0.00004 1.16068 D10 1.14835 0.00014 0.00000 0.00010 0.00010 1.14844 D11 -1.77005 0.00002 0.00000 0.00003 0.00003 -1.77002 D12 -3.43969 0.00005 0.00000 0.00016 0.00016 -3.43953 D13 0.72361 -0.00009 0.00000 -0.00032 -0.00032 0.72329 Item Value Threshold Pt 32 Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.000383 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in energy= 4.895014D-09 Optimization completed. -- Optimized point # 32 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0833 -DE/DX = -0.0003 ! ! B2 1.0832 -DE/DX = 0.0 ! ! B3 1.4996 -DE/DX = 0.0014 ! ! B4 1.319 -DE/DX = -0.0005 ! ! B5 1.0705 -DE/DX = -0.0005 ! ! B6 1.0742 -DE/DX = 0.0004 ! ! B7 1.0758 -DE/DX = 0.0001 ! ! B8 2.9264 -DE/DX = 0.003 ! ! B9 2.5401 -DE/DX = 0.0177 ! ! B10 1.319 -DE/DX = -0.0005 ! ! B11 1.0705 -DE/DX = -0.0004 ! ! B12 1.4996 -DE/DX = 0.0014 ! ! B13 1.0758 -DE/DX = 0.0001 ! ! B14 1.0833 -DE/DX = -0.0002 ! ! B15 1.0832 -DE/DX = -0.0001 ! ! A1 108.3936 -DE/DX = -0.0001 ! ! A2 111.3227 -DE/DX = -0.0003 ! ! A3 122.0622 -DE/DX = -0.01 ! ! A4 121.9686 -DE/DX = 0.0008 ! ! A5 122.1976 -DE/DX = -0.0015 ! ! A6 116.8964 -DE/DX = -0.0005 ! ! A7 112.6318 -DE/DX = -0.0077 ! ! A8 91.4539 -DE/DX = -0.0193 ! ! A9 91.45 -DE/DX = -0.0222 ! ! A10 80.0192 -DE/DX = 0.0017 ! ! A11 122.0695 -DE/DX = -0.0094 ! ! A12 119.8608 -DE/DX = 0.0007 ! ! A13 111.9196 -DE/DX = 0.0005 ! ! A14 111.3261 -DE/DX = -0.0001 ! ! D1 123.5193 -DE/DX = 0.0005 ! ! D2 41.4359 -DE/DX = -0.0006 ! ! D3 -13.3271 -DE/DX = -0.0014 ! ! D4 168.7165 -DE/DX = 0.0055 ! ! D5 167.5757 -DE/DX = 0.0012 ! ! D6 65.3412 -DE/DX = -0.0013 ! ! D7 65.8049 -DE/DX = -0.0184 ! ! D8 -55.7316 -DE/DX = 0.005 ! ! D9 66.502 -DE/DX = 0.0007 ! ! D10 65.801 -DE/DX = -0.0145 ! ! D11 -101.4147 -DE/DX = -0.0011 ! ! D12 -197.0705 -DE/DX = 0.0002 ! ! D13 41.4417 -DE/DX = -0.0008 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.99703 NET REACTION COORDINATE UP TO THIS POINT = 3.19666 # 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 H 1 1.083041( 1) 3 3 H 1 1.083536( 2) 2 108.350( 16) 4 4 C 1 1.500225( 3) 3 111.257( 17) 2 123.351( 30) 0 5 5 C 4 1.318836( 4) 1 122.157( 18) 3 41.156( 31) 0 6 6 H 5 1.070189( 5) 4 121.961( 19) 1 -12.720( 32) 0 7 7 H 5 1.074297( 6) 4 122.182( 20) 1 169.065( 33) 0 8 8 H 4 1.075693( 7) 1 116.880( 21) 5 168.027( 34) 0 9 9 H 5 2.950176( 8) 4 112.069( 22) 1 65.396( 35) 0 10 10 C 5 2.558254( 9) 4 91.101( 23) 1 65.873( 36) 0 11 11 C 10 1.318825( 10) 5 91.098( 24) 4 -55.711( 37) 0 12 12 H 10 1.070738( 11) 5 79.753( 25) 4 66.611( 38) 0 13 13 C 11 1.500247( 12) 10 122.162( 26) 5 65.870( 39) 0 14 14 H 11 1.075697( 13) 10 119.866( 27) 5 -101.808( 40) 0 15 15 H 13 1.083487( 14) 11 111.832( 28) 10 -197.498( 41) 0 16 16 H 13 1.082855( 15) 11 111.261( 29) 10 41.158( 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 1 0 0.000000 0.000000 1.083041 3 1 0 1.028440 0.000000 -0.341119 4 6 0 -0.758235 1.167911 -0.558336 5 6 0 -0.615371 1.564984 -1.807837 6 1 0 0.182768 1.211365 -2.426894 7 1 0 -1.274581 2.283429 -2.258828 8 1 0 -1.569439 1.550035 0.035838 9 1 0 -1.574872 -0.456901 -3.730044 10 6 0 -1.639416 -0.615217 -2.669651 11 6 0 -0.745434 -1.325613 -2.009778 12 1 0 -2.490790 -0.183566 -2.184555 13 6 0 -0.694166 -1.351143 -0.510625 14 1 0 0.093917 -1.749259 -2.532403 15 1 0 -0.122156 -2.193971 -0.141313 16 1 0 -1.688438 -1.400511 -0.084524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083041 0.000000 3 H 1.083536 1.756678 0.000000 4 C 1.500225 2.152453 2.145555 0.000000 5 C 2.469034 3.344403 2.702323 1.318836 0.000000 6 H 2.718570 3.717587 2.555978 2.092578 1.070189 7 H 3.455562 4.243429 3.767700 2.098253 1.074297 8 H 2.206136 2.441799 3.048554 1.075693 2.075960 9 H 4.074581 5.084758 4.297767 3.656042 2.950176 10 C 3.192681 4.141120 3.594163 2.900634 2.558254 11 C 2.520343 3.446512 2.772778 2.885222 2.900559 12 H 3.318134 4.112774 3.977051 2.733647 2.591628 13 C 1.602558 2.201641 2.195835 2.520320 3.192611 14 H 3.079252 4.017482 2.955498 3.623946 3.465875 15 H 2.201908 2.515447 2.485417 3.446847 4.141292 16 H 2.195313 2.485047 3.067360 2.772466 3.593806 6 7 8 9 10 6 H 0.000000 7 H 1.816985 0.000000 8 H 3.041378 2.426994 0.000000 9 H 2.751474 3.124750 4.267282 0.000000 10 C 2.591464 2.950259 3.465961 1.074087 0.000000 11 C 2.733459 3.656119 3.623932 2.098081 1.318825 12 H 3.025305 2.751498 2.963850 1.817184 1.070738 13 C 3.317762 4.074704 3.079215 3.455427 2.469105 14 H 2.963835 4.267342 4.499774 2.426807 2.075893 15 H 4.112562 5.085180 4.017909 4.243440 3.344703 16 H 3.976180 4.297707 2.955397 3.767375 2.702217 11 12 13 14 15 11 C 0.000000 12 H 2.093105 0.000000 13 C 1.500247 2.719032 0.000000 14 H 1.075697 3.041892 2.206164 0.000000 15 H 2.152599 3.718467 1.083487 2.441673 0.000000 16 H 2.145104 2.556336 1.082855 3.048037 1.756714 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.3499 H2-C1-C4=111.8494 H3-C1-C4=111.2568 C1-C4-C5=122.1569 C4-C5-H6=121.9615 C4-C5-H7=122.1818 H6-C5-H7=115.8345 C1-C4-H8=116.8797 C5-C4-H8=119.8719 C4-C5-H9=112.0694 H6-C5-H9= 68.851 H7-C5-H9= 89.154 C4-C5-C10= 91.1012 H6-C5-C10= 79.7507 H7-C5-C10=100.5378 H9-C5-C10= 20.9733 C5-C10-C11= 91.0978 C5-C10-H12= 79.7526 C11-C10-H12=121.9688 C10-C11-C13=122.1621 C10-C11-H14=119.8661 C13-C11-H14=116.8803 C11-C13-H15=111.8319 C11-C13-H16=111.2605 H15-C13-H16=108.3703 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 0.771382 1.225735 0.217013 2 1 0 1.243697 2.112578 -0.187220 3 1 0 0.816895 1.277791 1.298340 4 6 0 1.412240 -0.030583 -0.294496 5 6 0 1.243683 -1.196326 0.298767 6 1 0 0.813352 -1.278080 1.275207 7 1 0 1.554600 -2.119320 -0.154584 8 1 0 1.854332 0.013045 -1.274173 9 1 0 -1.554797 -2.118997 0.154789 10 6 0 -1.243845 -1.196289 -0.298622 11 6 0 -1.412236 -0.030428 0.294432 12 1 0 -0.813334 -1.278450 -1.275550 13 6 0 -0.771233 1.225794 -0.217191 14 1 0 -1.854342 0.013326 1.274101 15 1 0 -1.243680 2.112896 0.187517 16 1 0 -0.816668 1.277787 -1.297843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5751150 3.8202557 2.3843735 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 230.4718603178 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) = -231.668271255 A.U. after 13 cycles Convg = 0.1977D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001526078 -0.004020320 -0.003271847 2 1 0.000083997 -0.000193816 -0.000020594 3 1 -0.000355838 -0.000121434 -0.000248689 4 6 -0.000019240 0.001451410 0.001232525 5 6 0.006663409 0.017661157 0.008366444 6 1 0.000223005 0.000896983 0.000006107 7 1 0.001314318 0.002460235 0.001445265 8 1 0.000341155 0.000314399 0.000546127 9 1 -0.001024237 -0.002856719 -0.000882023 10 6 -0.006619456 -0.018080821 -0.007056193 11 6 0.000225434 -0.001741246 -0.000705575 12 1 -0.000111825 -0.000741422 -0.000748525 13 6 0.001327533 0.005015541 0.001084218 14 1 -0.000078066 -0.000700660 0.000127698 15 1 -0.000206188 0.000335613 0.000110125 16 1 -0.000237924 0.000321099 0.000014935 ------------------------------------------------------------------- Cartesian Forces: Max 0.018080821 RMS 0.004412981 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000021( 1) 3 H 1 -0.000259( 2) 2 -0.000172( 16) 4 C 1 0.001149( 3) 3 -0.000383( 17) 2 0.000377( 30) 0 5 C 4 -0.000736( 4) 1 -0.009546( 18) 3 -0.000616( 31) 0 6 H 5 -0.000134( 5) 4 0.000856( 19) 1 -0.001391( 32) 0 7 H 5 0.000232( 6) 4 -0.001463( 20) 1 0.005239( 33) 0 8 H 4 0.000156( 7) 1 -0.000459( 21) 5 0.001200( 34) 0 9 H 5 0.002866( 8) 4 -0.007292( 22) 1 -0.001320( 35) 0 10 C 5 0.017986( 9) 4 -0.015361( 23) 1 -0.016058( 36) 0 11 C 10 -0.000725( 10) 5 -0.018100( 24) 4 0.005335( 37) 0 12 H 10 -0.000549( 11) 5 0.001709( 25) 4 0.000653( 38) 0 13 C 11 0.001142( 12) 10 -0.008983( 26) 5 -0.012441( 39) 0 14 H 11 0.000153( 13) 10 0.000732( 27) 5 -0.001058( 40) 0 15 H 13 -0.000332( 14) 11 0.000487( 28) 10 0.000025( 41) 0 16 H 13 0.000210( 15) 11 -0.000164( 29) 10 -0.000631( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018099623 RMS 0.006186940 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38931 B2 0.00816 0.38733 B3 -0.00371 0.01248 0.48435 B4 0.01015 -0.00846 0.09355 0.51567 B5 -0.00387 0.00678 -0.01064 0.02157 0.38998 B6 0.00359 -0.00513 0.00663 -0.00389 0.00658 B7 0.00259 -0.00283 0.00872 0.00349 0.00079 B8 -0.00590 0.00637 -0.00668 0.00834 -0.00380 B9 0.01417 -0.01250 -0.01632 0.02911 0.01344 B10 0.00830 -0.00879 0.02691 -0.07928 0.01663 B11 -0.00377 0.00588 -0.00475 0.00551 -0.00063 B12 -0.01044 0.00976 -0.06758 0.02610 -0.01305 B13 0.00279 -0.00431 0.00426 -0.00509 0.00245 B14 0.00160 -0.00083 0.00024 -0.00323 0.00308 B15 -0.00163 0.00379 -0.00919 0.01303 -0.00640 A1 0.00025 0.02392 -0.02907 -0.02138 -0.00521 A2 -0.01897 0.02109 0.01303 -0.01240 0.00003 A3 0.02882 -0.02437 0.13485 0.07910 0.02291 A4 -0.00217 0.00381 -0.00574 0.04309 -0.00100 A5 0.00082 0.00091 0.00854 0.03907 -0.01972 A6 -0.00144 0.00461 0.04014 -0.03722 -0.00385 A7 -0.02401 0.04614 -0.10904 0.08464 -0.03021 A8 0.11606 -0.13488 0.27117 -0.13789 0.17044 A9 0.09058 -0.08971 0.11076 -0.21682 0.13703 A10 0.00131 -0.00122 0.01523 -0.01993 0.00104 A11 0.01948 -0.01867 -0.01344 -0.08845 0.02996 A12 0.00075 -0.00068 0.00131 -0.00119 0.00117 A13 -0.00191 0.00144 0.01301 -0.00127 -0.00202 A14 -0.00116 0.00143 0.00339 -0.00280 -0.00150 D1 0.00974 -0.00215 0.02383 -0.03519 0.00214 D2 -0.00583 0.00136 -0.01075 -0.02909 -0.00849 D3 0.00012 0.00142 -0.01523 0.02612 0.01248 D4 0.00022 0.00077 0.00986 -0.01458 -0.00897 D5 0.00008 -0.00015 -0.00255 0.01007 0.00256 D6 0.00098 0.00008 0.00549 -0.01180 -0.00175 D7 0.04392 -0.04875 0.13056 -0.04454 0.06462 D8 -0.00527 0.00222 0.04180 -0.04225 -0.00930 D9 0.00002 -0.00018 -0.00048 -0.00288 -0.00017 D10 0.04541 -0.04597 0.07315 -0.14599 0.07008 D11 -0.00028 -0.00044 0.00099 0.00037 -0.00162 D12 0.00135 -0.00214 0.03676 0.00558 0.00352 D13 -0.00390 0.00461 -0.01231 -0.00045 -0.00687 B6 B7 B8 B9 B10 B6 0.39054 B7 0.00037 0.38812 B8 0.00235 -0.00331 0.12511 B9 -0.00361 0.00285 -0.03228 0.19766 B10 -0.00784 -0.00243 0.00140 0.03792 0.51997 B11 0.00100 0.00009 0.00426 0.00253 0.00898 B12 0.00664 0.00249 -0.00803 -0.01580 0.09354 B13 -0.00155 -0.00112 -0.00358 0.00224 0.00200 B14 -0.00143 -0.00065 0.00211 -0.00042 -0.00132 B15 0.00396 0.00270 -0.00147 0.00735 0.01327 A1 0.00030 0.00173 -0.00640 -0.00206 -0.00007 A2 -0.00186 0.00616 -0.00358 -0.00530 -0.00118 A3 -0.00544 -0.02602 0.03108 0.04766 -0.08739 A4 -0.01742 0.00499 -0.00584 -0.00409 0.00115 A5 0.00302 -0.00189 -0.00369 -0.00544 -0.00274 A6 0.00098 0.00101 0.00123 -0.00187 0.00050 A7 0.03013 0.01606 0.78458 0.00947 0.09212 A8 -0.09289 -0.02913 -0.63078 0.35323 -0.30333 A9 -0.06027 -0.01373 0.15613 0.38652 -0.10835 A10 -0.00067 0.00086 0.00245 0.03605 -0.04211 A11 -0.01267 -0.00256 0.02635 0.05562 0.11381 A12 -0.00048 0.00008 -0.00096 0.00042 0.03841 A13 0.00056 -0.00010 -0.00421 -0.00502 -0.00607 A14 0.00034 -0.00059 -0.00437 -0.00604 -0.00480 D1 0.00021 -0.00046 0.00246 -0.01697 0.00425 D2 0.00289 0.00056 -0.00548 0.01866 0.00520 D3 0.01067 0.00107 0.00677 -0.04008 0.01683 D4 -0.00880 -0.00141 -0.00479 0.02139 -0.00609 D5 -0.00127 0.00592 0.00027 -0.00131 -0.00044 D6 0.00094 0.00318 -0.02410 0.01080 0.05018 D7 -0.03202 -0.00769 0.09626 0.17116 -0.21216 D8 0.00262 0.00211 -0.00369 0.00159 -0.04461 D9 -0.00052 -0.00055 -0.00266 -0.00269 0.03339 D10 -0.03277 -0.00631 0.08787 0.14845 -0.05140 D11 0.00049 0.00039 0.00757 -0.00762 0.00187 D12 -0.00168 -0.00074 0.00228 -0.01611 -0.03549 D13 0.00254 0.00100 -0.00630 0.03475 0.00616 B11 B12 B13 B14 B15 B11 0.39769 B12 -0.00465 0.48401 B13 -0.00022 0.01102 0.38689 B14 0.00049 0.00612 0.00023 0.39150 B15 -0.00179 -0.00596 0.00326 0.00592 0.38802 A1 -0.00101 0.01464 -0.00004 0.00096 -0.00230 A2 0.00105 0.00498 -0.00149 0.00059 -0.00041 A3 0.00807 -0.01527 -0.00578 -0.00393 0.02220 A4 0.00082 -0.00298 -0.00054 0.00058 -0.00173 A5 -0.00065 0.00071 0.00029 -0.00002 -0.00052 A6 0.00053 -0.00117 -0.00036 -0.00037 0.00073 A7 -0.00302 -0.12329 0.03454 0.02909 -0.05205 A8 0.04381 0.22403 -0.06381 -0.05050 0.15326 A9 0.04098 0.17460 -0.03113 -0.01944 0.10170 A10 -0.01313 0.01765 -0.00274 0.00001 -0.00109 A11 0.00459 0.09807 -0.02908 0.00707 0.01134 A12 0.00466 -0.03812 0.00129 0.00117 -0.00388 A13 -0.00042 0.04207 -0.00205 0.00271 -0.01894 A14 0.00220 0.04538 0.00484 -0.01793 0.00146 D1 -0.00119 0.03811 0.00016 -0.00131 0.00237 D2 -0.00306 0.02422 0.00246 0.00051 -0.00343 D3 -0.00030 -0.01389 -0.00031 -0.00031 -0.00002 D4 0.00234 0.00823 -0.00153 0.00061 0.00059 D5 0.00172 -0.00086 -0.00051 -0.00004 0.00132 D6 -0.04247 0.02131 0.00043 0.00262 0.00010 D7 0.06130 0.05939 -0.01137 -0.01523 0.04976 D8 -0.02259 0.05210 -0.00442 -0.00078 -0.00404 D9 -0.00057 -0.00183 0.00371 -0.00035 0.00136 D10 0.02524 0.14122 -0.00920 -0.01175 0.05154 D11 -0.00130 -0.00977 -0.00558 0.00091 -0.00235 D12 -0.00098 0.00486 -0.00048 0.00729 0.01163 D13 -0.00182 -0.01520 -0.00015 -0.00943 -0.01601 A1 A2 A3 A4 A5 A1 0.25896 A2 0.11664 0.28504 A3 -0.05751 -0.01961 0.64627 A4 -0.00153 0.00000 -0.02080 0.26451 A5 -0.00517 -0.00498 0.03156 0.09171 0.26309 A6 0.00459 0.02318 0.13924 -0.02206 0.00605 A7 -0.03776 -0.02245 0.27439 -0.02225 -0.00762 A8 -0.01650 -0.01350 -0.05061 0.05182 0.01101 A9 -0.02697 -0.04353 -0.04912 0.02014 -0.01548 A10 -0.00201 -0.00282 -0.00835 -0.00348 0.00251 A11 -0.00146 0.01068 -0.01367 -0.00008 -0.00583 A12 0.00018 0.00083 0.00165 -0.00088 0.00050 A13 -0.00212 -0.00297 -0.01043 0.00011 0.00042 A14 0.00016 0.00049 0.00545 -0.00024 -0.00012 D1 -0.02505 -0.05798 -0.09879 -0.00179 0.00099 D2 0.03608 -0.03182 -0.11337 -0.00208 -0.00039 D3 0.00216 0.00256 0.00184 -0.01368 -0.05134 D4 -0.00457 -0.00161 -0.00566 0.04982 0.01869 D5 0.00480 -0.01076 -0.03099 -0.00458 0.00408 D6 0.00111 -0.00058 -0.01364 0.00054 0.00483 D7 -0.01455 -0.05487 -0.01817 -0.01010 0.01428 D8 0.01565 -0.04316 -0.24348 0.00428 0.00229 D9 -0.00031 -0.00068 -0.00034 -0.00019 0.00032 D10 -0.00697 -0.03953 -0.19187 0.00483 -0.00656 D11 0.00013 0.00108 0.00260 0.00089 0.00021 D12 -0.00258 0.00011 -0.01410 -0.00009 -0.00033 D13 0.00199 -0.00344 -0.02209 0.00002 0.00127 A6 A7 A8 A9 A10 A6 0.29822 A7 0.00395 8.42803 A8 -0.00355 -7.05671 6.79493 A9 -0.00291 1.27808 -0.71139 1.06384 A10 -0.00100 -0.02065 -0.01073 0.00800 0.19472 A11 -0.00360 0.31713 -0.36670 0.20161 -0.00689 A12 0.00037 0.00454 -0.00927 -0.01260 -0.00650 A13 0.00078 -0.00520 -0.02878 -0.06671 -0.00091 A14 -0.00062 -0.02760 -0.01828 -0.03864 -0.00225 D1 -0.00045 0.03408 -0.22376 -0.09703 -0.00276 D2 0.00099 -0.04480 -0.00092 0.07761 0.00075 D3 -0.00897 0.00817 0.07361 0.02684 -0.00681 D4 -0.00438 -0.00934 -0.04620 0.00369 -0.00734 D5 -0.02717 0.00371 -0.00464 -0.00036 0.00018 D6 -0.00101 -0.09683 0.07430 -0.11695 0.06603 D7 0.00140 0.79414 -0.44197 0.35868 -0.06593 D8 0.00409 0.14036 -0.18041 -0.04038 0.04911 D9 0.00011 -0.12683 0.14916 -0.02349 -0.00498 D10 0.00070 0.69346 -0.41224 0.35781 -0.02789 D11 -0.00028 -0.02710 0.02887 -0.00257 -0.02620 D12 0.00083 0.02629 -0.11240 -0.17842 -0.00171 D13 0.00079 -0.04803 0.21164 0.13487 0.00675 A11 A12 A13 A14 D1 A11 0.64556 A12 0.14027 0.29815 A13 -0.00482 0.00586 0.26219 A14 -0.01588 -0.02233 0.09034 0.26321 D1 -0.01947 -0.00112 -0.00027 0.00018 0.15272 D2 -0.03760 -0.00153 0.00234 -0.00177 0.10846 D3 0.00745 -0.00067 0.00167 0.00268 0.00177 D4 -0.00012 -0.00071 -0.00241 -0.00251 -0.00161 D5 -0.00148 0.00030 -0.00013 -0.00078 0.01696 D6 0.03782 -0.00763 0.01175 0.00271 -0.00139 D7 -0.23930 0.00355 -0.01986 -0.04267 -0.04186 D8 -0.21822 -0.02805 0.02934 -0.04086 0.05837 D9 -0.00135 0.01791 0.00016 0.00086 -0.00009 D10 -0.06415 -0.03377 -0.00643 -0.05675 -0.02673 D11 0.03151 0.02716 -0.00403 0.00461 -0.00021 D12 -0.10447 0.00443 -0.02059 -0.05170 -0.00381 D13 -0.00263 0.00904 0.05316 0.01484 0.00615 D2 D3 D4 D5 D6 D2 0.22510 D3 -0.00425 0.15125 D4 -0.00195 -0.03112 0.13572 D5 0.03692 -0.01960 -0.01545 0.09908 D6 0.00277 0.00002 -0.00232 0.00003 0.88637 D7 0.16661 -0.07646 -0.06349 -0.00403 -0.90267 D8 0.18427 -0.00970 0.00558 -0.00277 0.25671 D9 0.00009 0.00072 -0.00341 -0.00098 0.22519 D10 0.09563 0.01365 -0.00078 -0.00177 -0.00519 D11 0.00006 -0.00045 -0.00010 -0.00176 0.00258 D12 0.00127 0.00264 -0.00155 -0.00005 -0.00642 D13 0.01319 -0.00292 0.00099 -0.00054 0.00453 D7 D8 D9 D10 D11 D7 1.62693 D8 0.17092 0.94245 D9 -0.21815 -0.13892 0.26499 D10 0.31945 0.42286 0.00963 0.66987 D11 0.00136 -0.00018 0.00325 -0.05824 0.09906 D12 -0.01935 0.05317 -0.00282 -0.02627 -0.01557 D13 0.11799 0.12990 0.00169 0.22425 -0.01947 D12 D13 D12 0.13834 D13 -0.03407 0.15471 ANGLE THETA= 148.13549 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 37 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04665 0.00027 0.00000 0.00046 0.00046 2.04711 B2 2.04759 -0.00026 0.00000 -0.00045 -0.00045 2.04714 B3 2.83502 -0.00001 0.00000 0.00002 0.00002 2.83504 B4 2.49224 -0.00009 0.00000 -0.00016 -0.00016 2.49208 B5 2.02236 0.00036 0.00000 0.00063 0.00063 2.02300 B6 2.03013 -0.00013 0.00000 -0.00022 -0.00022 2.02991 B7 2.03276 0.00006 0.00000 0.00010 0.00010 2.03286 B8 5.57502 0.00004 0.00000 0.00007 0.00007 5.57510 B9 4.83440 0.00011 0.00000 0.00007 0.00007 4.83447 B10 2.49222 -0.00008 0.00000 -0.00012 -0.00012 2.49210 B11 2.02340 -0.00015 0.00000 -0.00023 -0.00023 2.02317 B12 2.83506 -0.00002 0.00000 0.00000 0.00000 2.83505 B13 2.03277 0.00006 0.00000 0.00009 0.00009 2.03286 B14 2.04749 -0.00012 0.00000 -0.00020 -0.00020 2.04729 B15 2.04630 0.00032 0.00000 0.00056 0.00056 2.04686 A1 1.89106 0.00001 0.00000 0.00002 0.00002 1.89108 A2 1.94180 0.00000 0.00000 -0.00001 -0.00001 1.94179 A3 2.13204 -0.00001 0.00000 -0.00001 -0.00001 2.13203 A4 2.12863 0.00003 0.00000 0.00006 0.00006 2.12869 A5 2.13248 0.00003 0.00000 0.00008 0.00008 2.13256 A6 2.03994 -0.00001 0.00000 -0.00003 -0.00003 2.03991 A7 1.95598 0.00008 0.00000 0.00007 0.00007 1.95605 A8 1.59002 0.00015 0.00000 0.00006 0.00006 1.59007 A9 1.58996 0.00018 0.00000 0.00006 0.00006 1.59001 A10 1.39195 0.00004 0.00000 0.00006 0.00006 1.39200 A11 2.13213 0.00000 0.00000 0.00001 0.00001 2.13214 A12 2.09206 0.00002 0.00000 0.00003 0.00003 2.09209 A13 1.95183 0.00004 0.00000 0.00009 0.00009 1.95192 A14 1.94186 -0.00001 0.00000 -0.00003 -0.00003 1.94183 D1 2.15288 -0.00001 0.00000 -0.00006 -0.00006 2.15282 D2 0.71831 0.00001 0.00000 0.00006 0.00006 0.71837 D3 -0.22201 -0.00005 0.00000 -0.00012 -0.00012 -0.22213 D4 2.95075 0.00002 0.00000 -0.00001 -0.00001 2.95074 D5 2.93262 -0.00001 0.00000 -0.00008 -0.00008 2.93254 D6 1.14138 0.00000 0.00000 -0.00003 -0.00003 1.14135 D7 1.14970 0.00007 0.00000 -0.00003 -0.00003 1.14967 D8 -0.97234 0.00003 0.00000 0.00002 0.00002 -0.97232 D9 1.16258 0.00004 0.00000 0.00008 0.00008 1.16266 D10 1.14966 0.00005 0.00000 -0.00005 -0.00005 1.14961 D11 -1.77689 0.00002 0.00000 0.00005 0.00005 -1.77683 D12 -3.44700 -0.00003 0.00000 -0.00006 -0.00006 -3.44706 D13 0.71833 0.00004 0.00000 0.00012 0.00012 0.71845 Item Value Threshold Pt 33 Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.000632 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in energy=-2.708829D-07 Optimization completed. -- Optimized point # 33 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0833 -DE/DX = 0.0 ! ! B2 1.0833 -DE/DX = -0.0003 ! ! B3 1.5002 -DE/DX = 0.0011 ! ! B4 1.3188 -DE/DX = -0.0007 ! ! B5 1.0705 -DE/DX = -0.0001 ! ! B6 1.0742 -DE/DX = 0.0002 ! ! B7 1.0757 -DE/DX = 0.0002 ! ! B8 2.9502 -DE/DX = 0.0029 ! ! B9 2.5583 -DE/DX = 0.018 ! ! B10 1.3188 -DE/DX = -0.0007 ! ! B11 1.0706 -DE/DX = -0.0005 ! ! B12 1.5002 -DE/DX = 0.0011 ! ! B13 1.0757 -DE/DX = 0.0002 ! ! B14 1.0834 -DE/DX = -0.0003 ! ! B15 1.0832 -DE/DX = 0.0002 ! ! A1 108.3511 -DE/DX = -0.0002 ! ! A2 111.2564 -DE/DX = -0.0004 ! ! A3 122.1562 -DE/DX = -0.0095 ! ! A4 121.9648 -DE/DX = 0.0009 ! ! A5 122.1867 -DE/DX = -0.0015 ! ! A6 116.878 -DE/DX = -0.0005 ! ! A7 112.0736 -DE/DX = -0.0073 ! ! A8 91.1044 -DE/DX = -0.0154 ! ! A9 91.101 -DE/DX = -0.0181 ! ! A10 79.7558 -DE/DX = 0.0017 ! ! A11 122.1625 -DE/DX = -0.009 ! ! A12 119.8681 -DE/DX = 0.0007 ! ! A13 111.8368 -DE/DX = 0.0005 ! ! A14 111.2587 -DE/DX = -0.0002 ! ! D1 123.3473 -DE/DX = 0.0004 ! ! D2 41.1596 -DE/DX = -0.0006 ! ! D3 -12.7273 -DE/DX = -0.0014 ! ! D4 169.0648 -DE/DX = 0.0052 ! ! D5 168.0224 -DE/DX = 0.0012 ! ! D6 65.3944 -DE/DX = -0.0013 ! ! D7 65.8714 -DE/DX = -0.0161 ! ! D8 -55.7096 -DE/DX = 0.0053 ! ! D9 66.6155 -DE/DX = 0.0007 ! ! D10 65.8678 -DE/DX = -0.0124 ! ! D11 -101.805 -DE/DX = -0.0011 ! ! D12 -197.5018 -DE/DX = 0.0 ! ! D13 41.1643 -DE/DX = -0.0006 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.81271 NET REACTION COORDINATE UP TO THIS POINT = 3.29665 # 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 H 1 1.084867( 1) 3 3 H 1 1.081882( 2) 2 108.306( 16) 4 4 C 1 1.501057( 3) 3 111.186( 17) 2 123.147( 30) 0 5 5 C 4 1.318161( 4) 1 122.251( 18) 3 40.910( 31) 0 6 6 H 5 1.072680( 5) 4 121.968( 19) 1 -12.141( 32) 0 7 7 H 5 1.073423( 6) 4 122.203( 20) 1 169.399( 33) 0 8 8 H 4 1.076081( 7) 1 116.856( 21) 5 168.455( 34) 0 9 9 H 5 2.974091( 8) 4 111.530( 22) 1 65.436( 35) 0 10 10 C 5 2.576471( 9) 4 90.761( 23) 1 65.927( 36) 0 11 11 C 10 1.318259( 10) 5 90.760( 24) 4 -55.682( 37) 0 12 12 H 10 1.069916( 11) 5 79.492( 25) 4 66.745( 38) 0 13 13 C 11 1.501002( 12) 10 122.260( 26) 5 65.920( 39) 0 14 14 H 11 1.076068( 13) 10 119.886( 27) 5 -102.191( 40) 0 15 15 H 13 1.082774( 14) 11 111.770( 28) 10 -197.953( 41) 0 16 16 H 13 1.085002( 15) 11 111.177( 29) 10 40.919( 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 1 0 0.000000 0.000000 1.084867 3 1 0 1.027130 0.000000 -0.339812 4 6 0 -0.755400 1.171850 -0.556157 5 6 0 -0.607875 1.576739 -1.801890 6 1 0 0.189108 1.219390 -2.424596 7 1 0 -1.261433 2.301395 -2.249072 8 1 0 -1.564943 1.555597 0.039939 9 1 0 -1.576610 -0.465136 -3.735155 10 6 0 -1.639992 -0.617211 -2.673394 11 6 0 -0.744814 -1.322203 -2.010484 12 1 0 -2.488813 -0.180812 -2.189886 13 6 0 -0.694537 -1.346047 -0.510514 14 1 0 0.094090 -1.749555 -2.531573 15 1 0 -0.126098 -2.190345 -0.141139 16 1 0 -1.691694 -1.395034 -0.085651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084867 0.000000 3 H 1.081882 1.756333 0.000000 4 C 1.501057 2.153328 2.144167 0.000000 5 C 2.470308 3.344993 2.701299 1.318161 0.000000 6 H 2.720540 3.720081 2.556466 2.094139 1.072680 7 H 3.456293 4.242968 3.765530 2.097118 1.073423 8 H 2.206926 2.441475 3.046790 1.076081 2.075755 9 H 4.080862 5.092608 4.303971 3.668806 2.974091 10 C 3.196492 4.146691 3.597234 2.909628 2.576471 11 C 2.518931 3.447342 2.771128 2.887123 2.909661 12 H 3.320012 4.117145 3.977099 2.739249 2.603355 13 C 1.598390 2.199878 2.192059 2.519046 3.196535 14 H 3.078743 4.018511 2.955558 3.627466 3.476985 15 H 2.198507 2.513285 2.483348 3.445666 4.145011 16 H 2.194376 2.485571 3.066386 2.772529 3.598829 6 7 8 9 10 6 H 0.000000 7 H 1.818134 0.000000 8 H 3.043626 2.426500 0.000000 9 H 2.770009 3.156181 4.281919 0.000000 10 C 2.603961 2.973486 3.476909 1.074467 0.000000 11 C 2.739232 3.668008 3.627475 2.097841 1.318259 12 H 3.030992 2.769715 2.973343 1.816813 1.069916 13 C 3.320543 4.080171 3.078984 3.457219 2.470453 14 H 2.972391 4.281057 4.504341 2.426846 2.075900 15 H 4.115801 5.089999 4.016857 4.242320 3.343492 16 H 3.980363 4.304545 2.956021 3.767868 2.702609 11 12 13 14 15 11 C 0.000000 12 H 2.092006 0.000000 13 C 1.501002 2.719832 0.000000 14 H 1.076068 3.041232 2.206679 0.000000 15 H 2.151959 3.717257 1.082774 2.440686 0.000000 16 H 2.146362 2.556860 1.085002 3.049138 1.756898 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.3061 H2-C1-C4=111.7471 H3-C1-C4=111.1863 C1-C4-C5=122.2508 C4-C5-H6=121.9679 C4-C5-H7=122.2033 H6-C5-H7=115.8124 C1-C4-H8=116.8563 C5-C4-H8=119.879 C4-C5-H9=111.5295 H6-C5-H9= 68.65 H7-C5-H9= 89.6772 C4-C5-C10= 90.7608 H6-C5-C10= 79.4901 H7-C5-C10=100.9553 H9-C5-C10= 20.7743 C5-C10-C11= 90.7601 C5-C10-H12= 79.4919 C11-C10-H12=121.9794 C10-C11-C13=122.26 C10-C11-H14=119.8856 C13-C11-H14=116.8398 C11-C13-H15=111.7695 C11-C13-H16=111.1765 H15-C13-H16=108.2819 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 -0.770178 1.224592 -0.216601 2 1 0 -1.244410 2.112653 0.187610 3 1 0 -0.817611 1.275552 -1.296240 4 6 0 -1.412900 -0.031336 0.295967 5 6 0 -1.252362 -1.196814 -0.298538 6 1 0 -0.818138 -1.280832 -1.275795 7 1 0 -1.569103 -2.117731 0.152932 8 1 0 -1.856297 0.014289 1.275390 9 1 0 1.572224 -2.116446 -0.152910 10 6 0 1.253847 -1.195116 0.299051 11 6 0 1.412901 -0.029558 -0.295913 12 1 0 0.820883 -1.279339 1.273816 13 6 0 0.768578 1.225780 0.215927 14 1 0 1.856235 0.016412 -1.275334 15 1 0 1.240727 2.112761 -0.187483 16 1 0 0.816170 1.277397 1.298655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5774340 3.8008308 2.3777073 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 230.3257085112 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) = -231.669235621 A.U. after 13 cycles Convg = 0.1969D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002384494 -0.003184644 -0.001491158 2 1 0.000094002 -0.000178805 -0.001223113 3 1 0.000789834 -0.000125488 -0.000624491 4 6 -0.000117818 0.001465982 0.001965760 5 6 0.008102688 0.016115337 0.006839241 6 1 -0.001088575 0.001500009 0.001117210 7 1 0.000874043 0.002796163 0.001171809 8 1 0.000531323 0.000203142 0.000376504 9 1 -0.000962496 -0.002821944 -0.000569197 10 6 -0.006007518 -0.017422182 -0.007560817 11 6 0.000597452 -0.002262604 -0.000640437 12 1 -0.000651064 -0.000489246 -0.000423117 13 6 -0.000671437 0.004630093 0.001137498 14 1 -0.000282847 -0.000573887 0.000227196 15 1 0.000103205 -0.000105587 0.000252385 16 1 0.001073701 0.000453660 -0.000555274 ------------------------------------------------------------------- Cartesian Forces: Max 0.017422182 RMS 0.004213097 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.001223( 1) 3 H 1 0.000946( 2) 2 -0.000193( 16) 4 C 1 0.000732( 3) 3 -0.000372( 17) 2 0.000348( 30) 0 5 C 4 -0.000261( 4) 1 -0.008976( 18) 3 -0.000647( 31) 0 6 H 5 -0.001957( 5) 4 0.000763( 19) 1 -0.001451( 32) 0 7 H 5 0.000867( 6) 4 -0.001469( 20) 1 0.005056( 33) 0 8 H 4 -0.000119( 7) 1 -0.000444( 21) 5 0.001153( 34) 0 9 H 5 0.002621( 8) 4 -0.008449( 22) 1 -0.001520( 35) 0 10 C 5 0.018325( 9) 4 -0.010232( 23) 1 -0.013712( 36) 0 11 C 10 -0.000377( 10) 5 -0.014078( 24) 4 0.005360( 37) 0 12 H 10 0.000126( 11) 5 0.001734( 25) 4 0.000598( 38) 0 13 C 11 0.000772( 12) 10 -0.008446( 26) 5 -0.010667( 39) 0 14 H 11 -0.000103( 13) 10 0.000657( 27) 5 -0.001037( 40) 0 15 H 13 0.000223( 14) 11 0.000385( 28) 10 0.000043( 41) 0 16 H 13 -0.001225( 15) 11 -0.000184( 29) 10 -0.000762( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018325409 RMS 0.005455253 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38931 B2 0.00816 0.38733 B3 -0.00371 0.01248 0.48435 B4 0.01015 -0.00846 0.09355 0.51567 B5 -0.00387 0.00678 -0.01064 0.02157 0.38998 B6 0.00359 -0.00513 0.00663 -0.00389 0.00658 B7 0.00259 -0.00283 0.00872 0.00349 0.00079 B8 -0.00590 0.00637 -0.00668 0.00834 -0.00380 B9 0.01417 -0.01250 -0.01632 0.02911 0.01344 B10 0.00830 -0.00879 0.02691 -0.07928 0.01663 B11 -0.00377 0.00588 -0.00475 0.00551 -0.00063 B12 -0.01044 0.00976 -0.06758 0.02610 -0.01305 B13 0.00279 -0.00431 0.00426 -0.00509 0.00245 B14 0.00160 -0.00083 0.00024 -0.00323 0.00308 B15 -0.00163 0.00379 -0.00919 0.01303 -0.00640 A1 0.00025 0.02392 -0.02907 -0.02138 -0.00521 A2 -0.01897 0.02109 0.01303 -0.01240 0.00003 A3 0.02882 -0.02437 0.13485 0.07910 0.02291 A4 -0.00217 0.00381 -0.00574 0.04309 -0.00100 A5 0.00082 0.00091 0.00854 0.03907 -0.01972 A6 -0.00144 0.00461 0.04014 -0.03722 -0.00385 A7 -0.02401 0.04614 -0.10904 0.08464 -0.03021 A8 0.11606 -0.13488 0.27117 -0.13789 0.17044 A9 0.09058 -0.08971 0.11076 -0.21682 0.13703 A10 0.00131 -0.00122 0.01523 -0.01993 0.00104 A11 0.01948 -0.01867 -0.01344 -0.08845 0.02996 A12 0.00075 -0.00068 0.00131 -0.00119 0.00117 A13 -0.00191 0.00144 0.01301 -0.00127 -0.00202 A14 -0.00116 0.00143 0.00339 -0.00280 -0.00150 D1 0.00974 -0.00215 0.02383 -0.03519 0.00214 D2 -0.00583 0.00136 -0.01075 -0.02909 -0.00849 D3 0.00012 0.00142 -0.01523 0.02612 0.01248 D4 0.00022 0.00077 0.00986 -0.01458 -0.00897 D5 0.00008 -0.00015 -0.00255 0.01007 0.00256 D6 0.00098 0.00008 0.00549 -0.01180 -0.00175 D7 0.04392 -0.04875 0.13056 -0.04454 0.06462 D8 -0.00527 0.00222 0.04180 -0.04225 -0.00930 D9 0.00002 -0.00018 -0.00048 -0.00288 -0.00017 D10 0.04541 -0.04597 0.07315 -0.14599 0.07008 D11 -0.00028 -0.00044 0.00099 0.00037 -0.00162 D12 0.00135 -0.00214 0.03676 0.00558 0.00352 D13 -0.00390 0.00461 -0.01231 -0.00045 -0.00687 B6 B7 B8 B9 B10 B6 0.39054 B7 0.00037 0.38812 B8 0.00235 -0.00331 0.12511 B9 -0.00361 0.00285 -0.03228 0.19766 B10 -0.00784 -0.00243 0.00140 0.03792 0.51997 B11 0.00100 0.00009 0.00426 0.00253 0.00898 B12 0.00664 0.00249 -0.00803 -0.01580 0.09354 B13 -0.00155 -0.00112 -0.00358 0.00224 0.00200 B14 -0.00143 -0.00065 0.00211 -0.00042 -0.00132 B15 0.00396 0.00270 -0.00147 0.00735 0.01327 A1 0.00030 0.00173 -0.00640 -0.00206 -0.00007 A2 -0.00186 0.00616 -0.00358 -0.00530 -0.00118 A3 -0.00544 -0.02602 0.03108 0.04766 -0.08739 A4 -0.01742 0.00499 -0.00584 -0.00409 0.00115 A5 0.00302 -0.00189 -0.00369 -0.00544 -0.00274 A6 0.00098 0.00101 0.00123 -0.00187 0.00050 A7 0.03013 0.01606 0.78458 0.00947 0.09212 A8 -0.09289 -0.02913 -0.63078 0.35323 -0.30333 A9 -0.06027 -0.01373 0.15613 0.38652 -0.10835 A10 -0.00067 0.00086 0.00245 0.03605 -0.04211 A11 -0.01267 -0.00256 0.02635 0.05562 0.11381 A12 -0.00048 0.00008 -0.00096 0.00042 0.03841 A13 0.00056 -0.00010 -0.00421 -0.00502 -0.00607 A14 0.00034 -0.00059 -0.00437 -0.00604 -0.00480 D1 0.00021 -0.00046 0.00246 -0.01697 0.00425 D2 0.00289 0.00056 -0.00548 0.01866 0.00520 D3 0.01067 0.00107 0.00677 -0.04008 0.01683 D4 -0.00880 -0.00141 -0.00479 0.02139 -0.00609 D5 -0.00127 0.00592 0.00027 -0.00131 -0.00044 D6 0.00094 0.00318 -0.02410 0.01080 0.05018 D7 -0.03202 -0.00769 0.09626 0.17116 -0.21216 D8 0.00262 0.00211 -0.00369 0.00159 -0.04461 D9 -0.00052 -0.00055 -0.00266 -0.00269 0.03339 D10 -0.03277 -0.00631 0.08787 0.14845 -0.05140 D11 0.00049 0.00039 0.00757 -0.00762 0.00187 D12 -0.00168 -0.00074 0.00228 -0.01611 -0.03549 D13 0.00254 0.00100 -0.00630 0.03475 0.00616 B11 B12 B13 B14 B15 B11 0.39769 B12 -0.00465 0.48401 B13 -0.00022 0.01102 0.38689 B14 0.00049 0.00612 0.00023 0.39150 B15 -0.00179 -0.00596 0.00326 0.00592 0.38802 A1 -0.00101 0.01464 -0.00004 0.00096 -0.00230 A2 0.00105 0.00498 -0.00149 0.00059 -0.00041 A3 0.00807 -0.01527 -0.00578 -0.00393 0.02220 A4 0.00082 -0.00298 -0.00054 0.00058 -0.00173 A5 -0.00065 0.00071 0.00029 -0.00002 -0.00052 A6 0.00053 -0.00117 -0.00036 -0.00037 0.00073 A7 -0.00302 -0.12329 0.03454 0.02909 -0.05205 A8 0.04381 0.22403 -0.06381 -0.05050 0.15326 A9 0.04098 0.17460 -0.03113 -0.01944 0.10170 A10 -0.01313 0.01765 -0.00274 0.00001 -0.00109 A11 0.00459 0.09807 -0.02908 0.00707 0.01134 A12 0.00466 -0.03812 0.00129 0.00117 -0.00388 A13 -0.00042 0.04207 -0.00205 0.00271 -0.01894 A14 0.00220 0.04538 0.00484 -0.01793 0.00146 D1 -0.00119 0.03811 0.00016 -0.00131 0.00237 D2 -0.00306 0.02422 0.00246 0.00051 -0.00343 D3 -0.00030 -0.01389 -0.00031 -0.00031 -0.00002 D4 0.00234 0.00823 -0.00153 0.00061 0.00059 D5 0.00172 -0.00086 -0.00051 -0.00004 0.00132 D6 -0.04247 0.02131 0.00043 0.00262 0.00010 D7 0.06130 0.05939 -0.01137 -0.01523 0.04976 D8 -0.02259 0.05210 -0.00442 -0.00078 -0.00404 D9 -0.00057 -0.00183 0.00371 -0.00035 0.00136 D10 0.02524 0.14122 -0.00920 -0.01175 0.05154 D11 -0.00130 -0.00977 -0.00558 0.00091 -0.00235 D12 -0.00098 0.00486 -0.00048 0.00729 0.01163 D13 -0.00182 -0.01520 -0.00015 -0.00943 -0.01601 A1 A2 A3 A4 A5 A1 0.25896 A2 0.11664 0.28504 A3 -0.05751 -0.01961 0.64627 A4 -0.00153 0.00000 -0.02080 0.26451 A5 -0.00517 -0.00498 0.03156 0.09171 0.26309 A6 0.00459 0.02318 0.13924 -0.02206 0.00605 A7 -0.03776 -0.02245 0.27439 -0.02225 -0.00762 A8 -0.01650 -0.01350 -0.05061 0.05182 0.01101 A9 -0.02697 -0.04353 -0.04912 0.02014 -0.01548 A10 -0.00201 -0.00282 -0.00835 -0.00348 0.00251 A11 -0.00146 0.01068 -0.01367 -0.00008 -0.00583 A12 0.00018 0.00083 0.00165 -0.00088 0.00050 A13 -0.00212 -0.00297 -0.01043 0.00011 0.00042 A14 0.00016 0.00049 0.00545 -0.00024 -0.00012 D1 -0.02505 -0.05798 -0.09879 -0.00179 0.00099 D2 0.03608 -0.03182 -0.11337 -0.00208 -0.00039 D3 0.00216 0.00256 0.00184 -0.01368 -0.05134 D4 -0.00457 -0.00161 -0.00566 0.04982 0.01869 D5 0.00480 -0.01076 -0.03099 -0.00458 0.00408 D6 0.00111 -0.00058 -0.01364 0.00054 0.00483 D7 -0.01455 -0.05487 -0.01817 -0.01010 0.01428 D8 0.01565 -0.04316 -0.24348 0.00428 0.00229 D9 -0.00031 -0.00068 -0.00034 -0.00019 0.00032 D10 -0.00697 -0.03953 -0.19187 0.00483 -0.00656 D11 0.00013 0.00108 0.00260 0.00089 0.00021 D12 -0.00258 0.00011 -0.01410 -0.00009 -0.00033 D13 0.00199 -0.00344 -0.02209 0.00002 0.00127 A6 A7 A8 A9 A10 A6 0.29822 A7 0.00395 8.42803 A8 -0.00355 -7.05671 6.79493 A9 -0.00291 1.27808 -0.71139 1.06384 A10 -0.00100 -0.02065 -0.01073 0.00800 0.19472 A11 -0.00360 0.31713 -0.36670 0.20161 -0.00689 A12 0.00037 0.00454 -0.00927 -0.01260 -0.00650 A13 0.00078 -0.00520 -0.02878 -0.06671 -0.00091 A14 -0.00062 -0.02760 -0.01828 -0.03864 -0.00225 D1 -0.00045 0.03408 -0.22376 -0.09703 -0.00276 D2 0.00099 -0.04480 -0.00092 0.07761 0.00075 D3 -0.00897 0.00817 0.07361 0.02684 -0.00681 D4 -0.00438 -0.00934 -0.04620 0.00369 -0.00734 D5 -0.02717 0.00371 -0.00464 -0.00036 0.00018 D6 -0.00101 -0.09683 0.07430 -0.11695 0.06603 D7 0.00140 0.79414 -0.44197 0.35868 -0.06593 D8 0.00409 0.14036 -0.18041 -0.04038 0.04911 D9 0.00011 -0.12683 0.14916 -0.02349 -0.00498 D10 0.00070 0.69346 -0.41224 0.35781 -0.02789 D11 -0.00028 -0.02710 0.02887 -0.00257 -0.02620 D12 0.00083 0.02629 -0.11240 -0.17842 -0.00171 D13 0.00079 -0.04803 0.21164 0.13487 0.00675 A11 A12 A13 A14 D1 A11 0.64556 A12 0.14027 0.29815 A13 -0.00482 0.00586 0.26219 A14 -0.01588 -0.02233 0.09034 0.26321 D1 -0.01947 -0.00112 -0.00027 0.00018 0.15272 D2 -0.03760 -0.00153 0.00234 -0.00177 0.10846 D3 0.00745 -0.00067 0.00167 0.00268 0.00177 D4 -0.00012 -0.00071 -0.00241 -0.00251 -0.00161 D5 -0.00148 0.00030 -0.00013 -0.00078 0.01696 D6 0.03782 -0.00763 0.01175 0.00271 -0.00139 D7 -0.23930 0.00355 -0.01986 -0.04267 -0.04186 D8 -0.21822 -0.02805 0.02934 -0.04086 0.05837 D9 -0.00135 0.01791 0.00016 0.00086 -0.00009 D10 -0.06415 -0.03377 -0.00643 -0.05675 -0.02673 D11 0.03151 0.02716 -0.00403 0.00461 -0.00021 D12 -0.10447 0.00443 -0.02059 -0.05170 -0.00381 D13 -0.00263 0.00904 0.05316 0.01484 0.00615 D2 D3 D4 D5 D6 D2 0.22510 D3 -0.00425 0.15125 D4 -0.00195 -0.03112 0.13572 D5 0.03692 -0.01960 -0.01545 0.09908 D6 0.00277 0.00002 -0.00232 0.00003 0.88637 D7 0.16661 -0.07646 -0.06349 -0.00403 -0.90267 D8 0.18427 -0.00970 0.00558 -0.00277 0.25671 D9 0.00009 0.00072 -0.00341 -0.00098 0.22519 D10 0.09563 0.01365 -0.00078 -0.00177 -0.00519 D11 0.00006 -0.00045 -0.00010 -0.00176 0.00258 D12 0.00127 0.00264 -0.00155 -0.00005 -0.00642 D13 0.01319 -0.00292 0.00099 -0.00054 0.00453 D7 D8 D9 D10 D11 D7 1.62693 D8 0.17092 0.94245 D9 -0.21815 -0.13892 0.26499 D10 0.31945 0.42286 0.00963 0.66987 D11 0.00136 -0.00018 0.00325 -0.05824 0.09906 D12 -0.01935 0.05317 -0.00282 -0.02627 -0.01557 D13 0.11799 0.12990 0.00169 0.22425 -0.01947 D12 D13 D12 0.13834 D13 -0.03407 0.15471 ANGLE THETA= 138.79662 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 36 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05010 -0.00126 0.00000 -0.00233 -0.00233 2.04777 B2 2.04446 0.00124 0.00000 0.00227 0.00227 2.04673 B3 2.83659 -0.00010 0.00000 -0.00034 -0.00034 2.83625 B4 2.49096 0.00024 0.00000 0.00058 0.00058 2.49154 B5 2.02707 -0.00190 0.00000 -0.00347 -0.00347 2.02360 B6 2.02848 0.00067 0.00000 0.00127 0.00127 2.02974 B7 2.03350 -0.00029 0.00000 -0.00045 -0.00045 2.03305 B8 5.62022 -0.00007 0.00000 -0.00026 -0.00026 5.61996 B9 4.86882 0.00023 0.00000 -0.00001 -0.00001 4.86882 B10 2.49115 0.00017 0.00000 0.00043 0.00043 2.49158 B11 2.02185 0.00068 0.00000 0.00105 0.00105 2.02290 B12 2.83648 -0.00004 0.00000 -0.00024 -0.00024 2.83624 B13 2.03347 -0.00027 0.00000 -0.00039 -0.00039 2.03309 B14 2.04615 0.00057 0.00000 0.00101 0.00101 2.04715 B15 2.05036 -0.00149 0.00000 -0.00277 -0.00277 2.04759 A1 1.89030 0.00000 0.00000 0.00010 0.00010 1.89039 A2 1.94057 -0.00001 0.00000 0.00008 0.00008 1.94065 A3 2.13368 -0.00006 0.00000 -0.00004 -0.00004 2.13364 A4 2.12874 -0.00001 0.00000 -0.00008 -0.00008 2.12866 A5 2.13285 -0.00013 0.00000 -0.00039 -0.00039 2.13246 A6 2.03953 0.00000 0.00000 0.00005 0.00005 2.03957 A7 1.94656 -0.00024 0.00000 -0.00012 -0.00012 1.94643 A8 1.58407 0.00020 0.00000 0.00004 0.00004 1.58411 A9 1.58406 0.00011 0.00000 0.00000 0.00000 1.58406 A10 1.38740 0.00006 0.00000 0.00025 0.00025 1.38764 A11 2.13384 -0.00004 0.00000 -0.00007 -0.00007 2.13377 A12 2.09240 -0.00006 0.00000 -0.00016 -0.00016 2.09223 A13 1.95075 -0.00007 0.00000 -0.00010 -0.00010 1.95064 A14 1.94040 0.00007 0.00000 0.00030 0.00030 1.94069 D1 2.14931 0.00007 0.00000 0.00063 0.00063 2.14994 D2 0.71402 -0.00007 0.00000 -0.00045 -0.00045 0.71357 D3 -0.21191 -0.00006 0.00000 -0.00016 -0.00016 -0.21207 D4 2.95658 0.00007 0.00000 0.00030 0.00030 2.95687 D5 2.94009 0.00000 0.00000 0.00006 0.00006 2.94015 D6 1.14207 0.00000 0.00000 0.00014 0.00014 1.14221 D7 1.15064 0.00007 0.00000 0.00015 0.00015 1.15079 D8 -0.97184 0.00001 0.00000 -0.00002 -0.00002 -0.97186 D9 1.16492 -0.00007 0.00000 -0.00018 -0.00018 1.16475 D10 1.15053 0.00005 0.00000 0.00018 0.00018 1.15071 D11 -1.78356 0.00001 0.00000 0.00006 0.00006 -1.78350 D12 -3.45493 0.00008 0.00000 0.00041 0.00041 -3.45452 D13 0.71417 -0.00011 0.00000 -0.00054 -0.00054 0.71363 Item Value Threshold Pt 34 Converged? Maximum Force 0.001896 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.003472 0.001800 NO RMS Displacement 0.000937 0.001200 YES Predicted change in energy=-5.883286D-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 H 1 1.083632( 1) 3 3 H 1 1.083085( 2) 2 108.312( 16) 4 4 C 1 1.500876( 3) 3 111.191( 17) 2 123.183( 30) 0 5 5 C 4 1.318468( 4) 1 122.248( 18) 3 40.885( 31) 0 6 6 H 5 1.070842( 5) 4 121.963( 19) 1 -12.151( 32) 0 7 7 H 5 1.074093( 6) 4 122.181( 20) 1 169.416( 33) 0 8 8 H 4 1.075842( 7) 1 116.859( 21) 5 168.458( 34) 0 9 9 H 5 2.973955( 8) 4 111.523( 22) 1 65.444( 35) 0 10 10 C 5 2.576466( 9) 4 90.763( 23) 1 65.936( 36) 0 11 11 C 10 1.318486( 10) 5 90.760( 24) 4 -55.683( 37) 0 12 12 H 10 1.070470( 11) 5 79.506( 25) 4 66.735( 38) 0 13 13 C 11 1.500873( 12) 10 122.256( 26) 5 65.931( 39) 0 14 14 H 11 1.075864( 13) 10 119.876( 27) 5 -102.187( 40) 0 15 15 H 13 1.083307( 14) 11 111.764( 28) 10 -197.929( 41) 0 16 16 H 13 1.083537( 15) 11 111.193( 29) 10 40.888( 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 1 0 0.000000 0.000000 1.083632 3 1 0 1.028240 0.000000 -0.340289 4 6 0 -0.755697 1.171188 -0.556660 5 6 0 -0.608017 1.575755 -1.802803 6 1 0 0.188008 1.219172 -2.424009 7 1 0 -1.262234 2.300644 -2.250255 8 1 0 -1.565319 1.554784 0.038992 9 1 0 -1.575846 -0.467235 -3.735135 10 6 0 -1.639353 -0.618762 -2.673789 11 6 0 -0.743947 -1.323408 -2.010365 12 1 0 -2.488929 -0.182505 -2.190255 13 6 0 -0.694181 -1.346865 -0.510501 14 1 0 0.094988 -1.750497 -2.531198 15 1 0 -0.124907 -2.191078 -0.140656 16 1 0 -1.690016 -1.395509 -0.086237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083632 0.000000 3 H 1.083085 1.756368 0.000000 4 C 1.500876 2.152514 2.144978 0.000000 5 C 2.470382 3.344279 2.701720 1.318468 0.000000 6 H 2.719843 3.718235 2.556220 2.092815 1.070842 7 H 3.456855 4.242759 3.766590 2.097740 1.074093 8 H 2.206604 2.441076 3.047582 1.075842 2.075832 9 H 4.080788 5.091377 4.304016 3.668757 2.973955 10 C 3.196794 4.145909 3.597797 2.909812 2.576466 11 C 2.519213 3.446402 2.771500 2.887284 2.909760 12 H 3.320436 4.116602 3.978211 2.739564 2.603734 13 C 1.598920 2.199362 2.193115 2.519227 3.196745 14 H 3.078998 4.017495 2.955552 3.627494 3.476885 15 H 2.199138 2.513027 2.484033 3.446127 4.145499 16 H 2.193408 2.484390 3.066089 2.771676 3.598018 6 7 8 9 10 6 H 0.000000 7 H 1.817408 0.000000 8 H 3.041901 2.426689 0.000000 9 H 2.770235 3.156640 4.281671 0.000000 10 C 2.603774 2.973976 3.476919 1.073988 0.000000 11 C 2.739407 3.668776 3.627466 2.097598 1.318486 12 H 3.030731 2.770273 2.973343 1.816989 1.070470 13 C 3.320288 4.080900 3.079024 3.456783 2.470485 14 H 2.973059 4.281673 4.504152 2.426502 2.075835 15 H 4.115996 5.091118 4.017281 4.242304 3.344022 16 H 3.978531 4.304360 2.955582 3.766853 2.702096 11 12 13 14 15 11 C 0.000000 12 H 2.092602 0.000000 13 C 1.500873 2.720005 0.000000 14 H 1.075864 3.041623 2.206564 0.000000 15 H 2.152180 3.718040 1.083307 2.440729 0.000000 16 H 2.145347 2.556664 1.083537 3.047965 1.756547 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.3116 H2-C1-C4=111.7705 H3-C1-C4=111.1911 C1-C4-C5=122.2484 C4-C5-H6=121.9631 C4-C5-H7=122.181 H6-C5-H7=115.8388 C1-C4-H8=116.859 C5-C4-H8=119.8793 C4-C5-H9=111.5225 H6-C5-H9= 68.6685 H7-C5-H9= 89.6977 C4-C5-C10= 90.763 H6-C5-C10= 79.5035 H7-C5-C10=100.9642 H9-C5-C10= 20.7651 C5-C10-C11= 90.76 C5-C10-H12= 79.506 C11-C10-H12=121.9716 C10-C11-C13=122.256 C10-C11-H14=119.8762 C13-C11-H14=116.8542 C11-C13-H15=111.7636 C11-C13-H16=111.1935 H15-C13-H16=108.3185 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 -0.769887 1.225031 -0.216319 2 1 0 -1.242909 2.112456 0.187396 3 1 0 -0.817013 1.276097 -1.297173 4 6 0 -1.412966 -0.030577 0.296054 5 6 0 -1.252860 -1.196274 -0.298820 6 1 0 -0.819614 -1.280021 -1.274518 7 1 0 -1.570472 -2.117499 0.153003 8 1 0 -1.856224 0.015026 1.275277 9 1 0 1.571292 -2.116782 -0.153091 10 6 0 1.253327 -1.195858 0.298845 11 6 0 1.412966 -0.030055 -0.295987 12 1 0 0.820306 -1.279947 1.274206 13 6 0 0.769408 1.225360 0.216249 14 1 0 1.856232 0.015713 -1.275224 15 1 0 1.241987 2.112581 -0.187562 16 1 0 0.816487 1.276608 1.297549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5773339 3.8004360 2.3774948 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 230.3229161811 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) = -231.669244327 A.U. after 8 cycles Convg = 0.8541D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001592551 -0.003390087 -0.002642371 2 1 0.000094607 -0.000165570 -0.000377058 3 1 -0.000010891 -0.000109861 -0.000355055 4 6 0.000010559 0.001592262 0.001512311 5 6 0.006767403 0.016766524 0.007809299 6 1 -0.000090430 0.001043710 0.000285535 7 1 0.001167893 0.002449087 0.001365311 8 1 0.000401792 0.000267322 0.000473950 9 1 -0.000952708 -0.002752154 -0.000911665 10 6 -0.006158180 -0.017460875 -0.006890288 11 6 0.000289146 -0.002042556 -0.000738634 12 1 -0.000312987 -0.000652265 -0.000619901 13 6 0.000520440 0.004561661 0.000939529 14 1 -0.000162837 -0.000632698 0.000171149 15 1 -0.000119276 0.000179441 0.000145252 16 1 0.000148021 0.000346058 -0.000167362 ------------------------------------------------------------------- Cartesian Forces: Max 0.017460875 RMS 0.004215228 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000377( 1) 3 H 1 0.000101( 2) 2 -0.000194( 16) 4 C 1 0.000849( 3) 3 -0.000388( 17) 2 0.000322( 30) 0 5 C 4 -0.000635( 4) 1 -0.009110( 18) 3 -0.000639( 31) 0 6 H 5 -0.000580( 5) 4 0.000829( 19) 1 -0.001410( 32) 0 7 H 5 0.000373( 6) 4 -0.001455( 20) 1 0.005030( 33) 0 8 H 4 0.000055( 7) 1 -0.000443( 21) 5 0.001157( 34) 0 9 H 5 0.002793( 8) 4 -0.006731( 22) 1 -0.001457( 35) 0 10 C 5 0.018114( 9) 4 -0.012427( 23) 1 -0.014060( 36) 0 11 C 10 -0.000654( 10) 5 -0.014687( 24) 4 0.005478( 37) 0 12 H 10 -0.000297( 11) 5 0.001720( 25) 4 0.000616( 38) 0 13 C 11 0.000856( 12) 10 -0.008572( 26) 5 -0.010859( 39) 0 14 H 11 0.000041( 13) 10 0.000687( 27) 5 -0.001028( 40) 0 15 H 13 -0.000153( 14) 11 0.000430( 28) 10 -0.000005( 41) 0 16 H 13 -0.000217( 15) 11 -0.000196( 29) 10 -0.000643( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018114113 RMS 0.005555998 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 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38228 B2 0.01242 0.38570 B3 0.01156 -0.00238 0.48419 B4 -0.01397 0.01555 0.09062 0.52563 B5 -0.00735 0.00614 0.01308 -0.01747 0.39616 B6 0.00227 -0.00245 -0.00153 0.01006 0.00052 B7 -0.00123 0.00030 0.01219 -0.00154 -0.00346 B8 0.00074 -0.00043 -0.00471 0.00364 0.00752 B9 -0.00181 0.00331 -0.01765 0.03467 -0.01214 B10 -0.01527 0.01441 0.02553 -0.07204 -0.02079 B11 0.00335 0.00032 -0.01289 0.01766 0.00649 B12 0.00721 -0.00726 -0.06864 0.02419 0.01395 B13 -0.00253 0.00032 0.00743 -0.00930 -0.00428 B14 0.00338 -0.00144 -0.00635 0.00744 0.00262 B15 -0.00878 0.00770 0.00882 -0.01566 -0.00873 A1 0.00564 0.01880 -0.02985 -0.02121 0.00281 A2 -0.01425 0.01664 0.01209 -0.01183 0.00693 A3 -0.00820 0.01123 0.13779 0.08192 -0.03338 A4 0.00119 0.00043 -0.00510 0.04131 0.00455 A5 0.00167 0.00006 0.00867 0.03868 -0.01833 A6 -0.00153 0.00470 0.04016 -0.03723 -0.00398 A7 0.03579 -0.01566 -0.08844 0.03760 0.07313 A8 -0.10182 0.07864 0.26469 -0.08146 -0.17242 A9 -0.07578 0.07027 0.12381 -0.20390 -0.11595 A10 -0.00132 0.00132 0.01536 -0.01960 -0.00299 A11 -0.01931 0.01859 -0.01011 -0.08591 -0.02889 A12 -0.00069 0.00060 0.00201 -0.00207 -0.00073 A13 0.00149 -0.00193 0.01329 -0.00246 0.00342 A14 -0.00149 0.00178 0.00324 -0.00247 -0.00209 D1 0.00364 0.00373 0.02424 -0.03461 -0.00717 D2 -0.00131 -0.00296 -0.01125 -0.02920 -0.00169 D3 0.00153 -0.00003 -0.01474 0.02500 0.01492 D4 0.00055 0.00053 0.00937 -0.01382 -0.00870 D5 -0.00055 0.00044 -0.00239 0.00993 0.00165 D6 0.00044 0.00040 0.00664 -0.01361 -0.00202 D7 -0.03777 0.02995 0.13613 -0.03680 -0.06002 D8 0.00390 -0.00684 0.04251 -0.04535 0.00534 D9 -0.00052 0.00028 -0.00010 -0.00340 -0.00082 D10 -0.03307 0.02922 0.08091 -0.14258 -0.04848 D11 0.00076 -0.00146 0.00099 0.00015 0.00001 D12 -0.00341 0.00253 0.03661 0.00684 -0.00398 D13 0.00766 -0.00672 -0.01191 -0.00353 0.01134 B6 B7 B8 B9 B10 B6 0.39398 B7 0.00126 0.38675 B8 -0.00188 -0.00210 0.12698 B9 0.00543 -0.00057 -0.03508 0.20067 B10 0.00530 -0.00756 -0.00245 0.04173 0.52469 B11 -0.00011 0.00289 0.00118 0.01072 0.02118 B12 -0.00250 0.00663 -0.00619 -0.01637 0.09335 B13 0.00024 -0.00278 -0.00271 -0.00070 -0.00249 B14 -0.00018 0.00072 -0.00092 0.00660 0.00898 B15 0.00178 -0.00154 0.00651 -0.01162 -0.01465 A1 -0.00234 0.00306 -0.00606 -0.00175 0.00058 A2 -0.00409 0.00736 -0.00340 -0.00474 -0.00020 A3 0.01350 -0.03482 0.02757 0.04807 -0.08812 A4 -0.01944 0.00565 -0.00507 -0.00512 -0.00023 A5 0.00252 -0.00172 -0.00351 -0.00566 -0.00303 A6 0.00102 0.00098 0.00123 -0.00188 0.00048 A7 -0.00895 0.02657 0.80285 -0.01890 0.05291 A8 0.02651 -0.07743 -0.66328 0.38165 -0.26974 A9 0.02488 -0.05323 0.14026 0.38856 -0.11138 A10 0.00070 0.00025 0.00217 0.03616 -0.04204 A11 0.00710 -0.01181 0.02279 0.05578 0.11265 A12 0.00006 -0.00035 -0.00080 -0.00021 0.03743 A13 -0.00136 0.00063 -0.00362 -0.00566 -0.00689 A14 0.00057 -0.00065 -0.00449 -0.00584 -0.00452 D1 0.00335 -0.00190 0.00185 -0.01682 0.00424 D2 0.00062 0.00165 -0.00512 0.01876 0.00551 D3 0.00974 0.00131 0.00720 -0.04075 0.01590 D4 -0.00881 -0.00127 -0.00499 0.02190 -0.00534 D5 -0.00098 0.00576 0.00026 -0.00143 -0.00064 D6 0.00085 0.00289 -0.02360 0.00959 0.04840 D7 0.01007 -0.02697 0.08805 0.17306 -0.21232 D8 -0.00255 0.00408 -0.00210 -0.00007 -0.04671 D9 -0.00035 -0.00072 -0.00255 -0.00305 0.03285 D10 0.00686 -0.02518 0.08118 0.14766 -0.05539 D11 -0.00008 0.00063 0.00771 -0.00772 0.00175 D12 0.00094 -0.00180 0.00156 -0.01547 -0.03474 D13 -0.00382 0.00355 -0.00455 0.03318 0.00429 B11 B12 B13 B14 B15 B11 0.39210 B12 -0.01426 0.48178 B13 0.00330 0.01491 0.38499 B14 -0.00192 -0.00142 0.00226 0.39128 B15 0.00601 0.01479 -0.00278 0.00752 0.38093 A1 -0.00404 0.01346 0.00126 -0.00130 0.00400 A2 -0.00167 0.00365 -0.00028 -0.00137 0.00510 A3 0.02838 -0.00980 -0.01413 0.01184 -0.02128 A4 -0.00082 -0.00245 -0.00001 -0.00092 0.00229 A5 -0.00107 0.00080 0.00043 -0.00040 0.00049 A6 0.00058 -0.00114 -0.00038 -0.00034 0.00062 A7 -0.03020 -0.10349 0.04160 0.00153 0.02010 A8 0.15807 0.22937 -0.10691 0.04424 -0.10443 A9 0.13223 0.19901 -0.06860 0.05141 -0.09370 A10 -0.01171 0.01795 -0.00331 0.00113 -0.00418 A11 0.02593 0.10409 -0.03789 0.02357 -0.03421 A12 0.00558 -0.03724 0.00081 0.00173 -0.00553 A13 -0.00216 0.04219 -0.00143 0.00122 -0.01490 A14 0.00234 0.04522 0.00481 -0.01777 0.00106 D1 0.00214 0.03894 -0.00120 0.00129 -0.00480 D2 -0.00557 0.02339 0.00351 -0.00140 0.00187 D3 -0.00094 -0.01342 -0.00014 -0.00096 0.00168 D4 0.00205 0.00766 -0.00133 0.00051 0.00094 D5 0.00209 -0.00064 -0.00068 0.00022 0.00059 D6 -0.04193 0.02264 0.00002 0.00276 -0.00044 D7 0.10592 0.07044 -0.02956 0.01963 -0.04625 D8 -0.02731 0.05236 -0.00272 -0.00480 0.00683 D9 -0.00020 -0.00138 0.00350 -0.00015 0.00075 D10 0.06864 0.15455 -0.02728 0.02154 -0.04052 D11 -0.00185 -0.00983 -0.00537 0.00045 -0.00112 D12 0.00152 0.00497 -0.00142 0.00936 0.00600 D13 -0.00787 -0.01543 0.00213 -0.01446 -0.00233 A1 A2 A3 A4 A5 A1 0.25845 A2 0.11611 0.28450 A3 -0.05479 -0.01663 0.63313 A4 -0.00147 -0.00002 -0.02175 0.26482 A5 -0.00517 -0.00499 0.03140 0.09178 0.26310 A6 0.00460 0.02319 0.13917 -0.02206 0.00605 A7 -0.03376 -0.02011 0.23610 -0.01462 -0.00586 A8 -0.00835 -0.00266 -0.07210 0.04053 0.00867 A9 -0.01479 -0.03016 -0.10780 0.01585 -0.01619 A10 -0.00184 -0.00263 -0.00910 -0.00356 0.00249 A11 0.00147 0.01388 -0.02802 -0.00101 -0.00598 A12 0.00048 0.00111 -0.00026 -0.00077 0.00053 A13 -0.00219 -0.00309 -0.01052 0.00033 0.00046 A14 0.00013 0.00046 0.00576 -0.00030 -0.00013 D1 -0.02462 -0.05751 -0.10080 -0.00196 0.00096 D2 0.03570 -0.03222 -0.11144 -0.00200 -0.00038 D3 0.00225 0.00261 0.00093 -0.01350 -0.05130 D4 -0.00475 -0.00176 -0.00445 0.04972 0.01866 D5 0.00488 -0.01067 -0.03148 -0.00457 0.00408 D6 0.00152 -0.00022 -0.01643 0.00079 0.00489 D7 -0.00884 -0.04855 -0.04503 -0.01241 0.01388 D8 0.01545 -0.04350 -0.24359 0.00486 0.00242 D9 -0.00016 -0.00054 -0.00132 -0.00013 0.00034 D10 -0.00069 -0.03277 -0.22332 0.00319 -0.00679 D11 0.00008 0.00102 0.00277 0.00094 0.00022 D12 -0.00241 0.00034 -0.01454 -0.00034 -0.00039 D13 0.00157 -0.00400 -0.02108 0.00063 0.00139 A6 A7 A8 A9 A10 A6 0.29822 A7 0.00391 8.60552 A8 -0.00381 -7.39055 7.01429 A9 -0.00321 1.10528 -0.80560 0.80191 A10 -0.00100 -0.02372 -0.01112 0.00466 0.19468 A11 -0.00367 0.27813 -0.39281 0.13753 -0.00772 A12 0.00036 0.00576 -0.01874 -0.02115 -0.00663 A13 0.00079 0.00084 -0.03483 -0.06714 -0.00093 A14 -0.00062 -0.02877 -0.01584 -0.03726 -0.00223 D1 -0.00046 0.02744 -0.22629 -0.10597 -0.00287 D2 0.00100 -0.04076 0.00372 0.08624 0.00086 D3 -0.00897 0.01237 0.06569 0.02273 -0.00688 D4 -0.00437 -0.01112 -0.03925 0.00912 -0.00726 D5 -0.02717 0.00357 -0.00665 -0.00256 0.00015 D6 -0.00102 -0.09234 0.05789 -0.12948 0.06584 D7 0.00125 0.70549 -0.47612 0.23884 -0.06743 D8 0.00410 0.15637 -0.19590 -0.04097 0.04905 D9 0.00011 -0.12586 0.14397 -0.02789 -0.00505 D10 0.00055 0.61927 -0.48003 0.21729 -0.02974 D11 -0.00027 -0.02563 0.02823 -0.00182 -0.02619 D12 0.00082 0.01894 -0.10743 -0.18035 -0.00172 D13 0.00081 -0.03007 0.19921 0.13929 0.00676 A11 A12 A13 A14 D1 A11 0.62992 A12 0.13825 0.29804 A13 -0.00485 0.00600 0.26233 A14 -0.01556 -0.02233 0.09030 0.26322 D1 -0.02167 -0.00143 -0.00031 0.00024 0.15241 D2 -0.03551 -0.00129 0.00232 -0.00180 0.10876 D3 0.00653 -0.00064 0.00181 0.00265 0.00161 D4 0.00115 -0.00066 -0.00252 -0.00250 -0.00141 D5 -0.00200 0.00026 -0.00011 -0.00078 0.01689 D6 0.03490 -0.00774 0.01200 0.00268 -0.00185 D7 -0.26873 -0.00059 -0.02026 -0.04196 -0.04592 D8 -0.21818 -0.02769 0.02970 -0.04097 0.05831 D9 -0.00238 0.01785 0.00024 0.00085 -0.00025 D10 -0.09832 -0.03792 -0.00626 -0.05614 -0.03157 D11 0.03170 0.02721 -0.00401 0.00460 -0.00019 D12 -0.10501 0.00423 -0.02072 -0.05165 -0.00386 D13 -0.00138 0.00954 0.05349 0.01471 0.00627 D2 D3 D4 D5 D6 D2 0.22483 D3 -0.00416 0.15134 D4 -0.00210 -0.03116 0.13571 D5 0.03699 -0.01960 -0.01543 0.09907 D6 0.00311 0.00013 -0.00230 -0.00002 0.88633 D7 0.17061 -0.07856 -0.06083 -0.00508 -0.90882 D8 0.18420 -0.00932 0.00529 -0.00270 0.25740 D9 0.00021 0.00074 -0.00339 -0.00100 0.22515 D10 0.10015 0.01188 0.00180 -0.00286 -0.01111 D11 0.00003 -0.00041 -0.00013 -0.00175 0.00266 D12 0.00137 0.00247 -0.00140 -0.00010 -0.00678 D13 0.01296 -0.00249 0.00062 -0.00043 0.00540 D7 D8 D9 D10 D11 D7 1.57242 D8 0.17011 0.94337 D9 -0.22029 -0.13871 0.26496 D10 0.25455 0.42359 0.00752 0.59566 D11 0.00167 -0.00012 0.00327 -0.05778 0.09906 D12 -0.02004 0.05282 -0.00294 -0.02769 -0.01558 D13 0.11952 0.13075 0.00196 0.22758 -0.01943 D12 D13 D12 0.13845 D13 -0.03435 0.15541 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 148.76221 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 33 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04777 0.00004 0.00024 -0.00020 0.00005 2.04782 B2 2.04673 -0.00006 -0.00024 0.00018 -0.00006 2.04668 B3 2.83625 0.00008 0.00004 0.00019 0.00023 2.83647 B4 2.49154 -0.00013 -0.00006 -0.00020 -0.00026 2.49128 B5 2.02360 0.00017 0.00036 -0.00015 0.00021 2.02381 B6 2.02974 -0.00008 -0.00013 0.00001 -0.00012 2.02962 B7 2.03305 -0.00003 0.00005 -0.00013 -0.00008 2.03297 B8 5.61996 0.00009 0.00003 -0.00005 -0.00003 5.61993 B9 4.86882 0.00000 0.00000 0.00001 0.00001 4.86883 B10 2.49158 -0.00016 -0.00004 -0.00022 -0.00026 2.49131 B11 2.02290 0.00005 -0.00011 0.00027 0.00016 2.02306 B12 2.83624 0.00008 0.00003 0.00019 0.00021 2.83645 B13 2.03309 -0.00005 0.00004 -0.00017 -0.00013 2.03296 B14 2.04715 -0.00001 -0.00011 0.00013 0.00003 2.04718 B15 2.04759 0.00005 0.00029 -0.00023 0.00006 2.04765 A1 1.89039 0.00001 -0.00001 -0.00006 -0.00007 1.89032 A2 1.94065 0.00000 -0.00001 -0.00010 -0.00011 1.94054 A3 2.13364 -0.00001 0.00000 -0.00004 -0.00004 2.13360 A4 2.12866 0.00004 0.00001 0.00011 0.00012 2.12878 A5 2.13246 0.00003 0.00004 0.00004 0.00008 2.13254 A6 2.03957 -0.00001 0.00000 -0.00004 -0.00005 2.03953 A7 1.94643 0.00020 0.00001 0.00011 0.00012 1.94656 A8 1.58411 -0.00016 0.00000 0.00001 0.00001 1.58412 A9 1.58406 -0.00009 0.00000 0.00000 0.00000 1.58407 A10 1.38764 -0.00004 -0.00003 -0.00010 -0.00012 1.38752 A11 2.13377 -0.00004 0.00001 -0.00004 -0.00003 2.13374 A12 2.09223 0.00001 0.00002 0.00003 0.00005 2.09228 A13 1.95064 0.00000 0.00001 -0.00008 -0.00007 1.95057 A14 1.94069 -0.00003 -0.00003 -0.00010 -0.00013 1.94057 D1 2.14994 -0.00011 -0.00007 -0.00042 -0.00049 2.14945 D2 0.71357 0.00006 0.00005 0.00027 0.00031 0.71389 D3 -0.21207 0.00002 0.00002 0.00000 0.00002 -0.21205 D4 2.95687 -0.00007 -0.00003 -0.00026 -0.00029 2.95658 D5 2.94015 -0.00001 -0.00001 -0.00012 -0.00012 2.94003 D6 1.14221 -0.00001 -0.00001 -0.00005 -0.00007 1.14214 D7 1.15079 -0.00006 -0.00002 -0.00009 -0.00010 1.15069 D8 -0.97186 -0.00004 0.00000 -0.00006 -0.00006 -0.97192 D9 1.16475 0.00001 0.00002 0.00000 0.00002 1.16476 D10 1.15071 -0.00006 -0.00002 -0.00008 -0.00010 1.15061 D11 -1.78350 0.00001 -0.00001 0.00005 0.00004 -1.78346 D12 -3.45452 -0.00008 -0.00004 -0.00017 -0.00021 -3.45473 D13 0.71363 0.00014 0.00006 0.00039 0.00045 0.71408 Item Value Threshold Pt 34 Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.000491 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in energy=-5.629050D-08 Optimization completed. -- Optimized point # 34 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0837 -DE/DX = -0.0004 ! ! B2 1.0831 -DE/DX = 0.0001 ! ! B3 1.501 -DE/DX = 0.0008 ! ! B4 1.3183 -DE/DX = -0.0006 ! ! B5 1.071 -DE/DX = -0.0006 ! ! B6 1.074 -DE/DX = 0.0004 ! ! B7 1.0758 -DE/DX = 0.0001 ! ! B8 2.9739 -DE/DX = 0.0028 ! ! B9 2.5765 -DE/DX = 0.0181 ! ! B10 1.3183 -DE/DX = -0.0007 ! ! B11 1.0706 -DE/DX = -0.0003 ! ! B12 1.501 -DE/DX = 0.0009 ! ! B13 1.0758 -DE/DX = 0.0 ! ! B14 1.0833 -DE/DX = -0.0002 ! ! B15 1.0836 -DE/DX = -0.0002 ! ! A1 108.3075 -DE/DX = -0.0002 ! ! A2 111.185 -DE/DX = -0.0004 ! ! A3 122.2462 -DE/DX = -0.0091 ! ! A4 121.97 -DE/DX = 0.0008 ! ! A5 122.1856 -DE/DX = -0.0015 ! ! A6 116.8562 -DE/DX = -0.0004 ! ! A7 111.5295 -DE/DX = -0.0067 ! ! A8 90.7635 -DE/DX = -0.0124 ! ! A9 90.7603 -DE/DX = -0.0147 ! ! A10 79.4988 -DE/DX = 0.0017 ! ! A11 122.2541 -DE/DX = -0.0086 ! ! A12 119.8789 -DE/DX = 0.0007 ! ! A13 111.7595 -DE/DX = 0.0004 ! ! A14 111.1862 -DE/DX = -0.0002 ! ! D1 123.1546 -DE/DX = 0.0003 ! ! D2 40.9026 -DE/DX = -0.0006 ! ! D3 -12.1494 -DE/DX = -0.0014 ! ! D4 169.3997 -DE/DX = 0.005 ! ! D5 168.4514 -DE/DX = 0.0012 ! ! D6 65.4397 -DE/DX = -0.0015 ! ! D7 65.9297 -DE/DX = -0.0141 ! ! D8 -55.6868 -DE/DX = 0.0055 ! ! D9 66.736 -DE/DX = 0.0006 ! ! D10 65.9249 -DE/DX = -0.0109 ! ! D11 -102.1847 -DE/DX = -0.001 ! ! D12 -197.9414 -DE/DX = 0.0 ! ! D13 40.9136 -DE/DX = -0.0006 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.88712 NET REACTION COORDINATE UP TO THIS POINT = 3.39654 # OF POINTS ALONG THE PATH = 34 # 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 H 1 1.082829( 1) 3 3 H 1 1.083896( 2) 2 108.262( 16) 4 4 C 1 1.501827( 3) 3 111.108( 17) 2 122.949( 30) 0 5 5 C 4 1.317944( 4) 1 122.332( 18) 3 40.651( 31) 0 6 6 H 5 1.070223( 5) 4 121.982( 19) 1 -11.573( 32) 0 7 7 H 5 1.074194( 6) 4 122.174( 20) 1 169.723( 33) 0 8 8 H 4 1.075417( 7) 1 116.831( 21) 5 168.874( 34) 0 9 9 H 5 2.997968( 8) 4 111.001( 22) 1 65.485( 35) 0 10 10 C 5 2.594630( 9) 4 90.422( 23) 1 65.984( 36) 0 11 11 C 10 1.317853( 10) 5 90.420( 24) 4 -55.672( 37) 0 12 12 H 10 1.071472( 11) 5 79.239( 25) 4 66.851( 38) 0 13 13 C 11 1.501828( 12) 10 122.337( 26) 5 65.983( 39) 0 14 14 H 11 1.075311( 13) 10 119.889( 27) 5 -102.560( 40) 0 15 15 H 13 1.083861( 14) 11 111.669( 28) 10 -198.380( 41) 0 16 16 H 13 1.082551( 15) 11 111.117( 29) 10 40.677( 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 1 0 0.000000 0.000000 1.082829 3 1 0 1.029301 0.000000 -0.339661 4 6 0 -0.752395 1.175713 -0.554154 5 6 0 -0.599652 1.588287 -1.796502 6 1 0 0.192729 1.228994 -2.419734 7 1 0 -1.248930 2.320101 -2.240101 8 1 0 -1.559723 1.560582 0.043022 9 1 0 -1.577255 -0.473354 -3.741173 10 6 0 -1.639723 -0.619351 -2.677803 11 6 0 -0.743320 -1.318952 -2.011652 12 1 0 -2.487931 -0.177433 -2.194789 13 6 0 -0.694806 -1.340900 -0.510769 14 1 0 0.094350 -1.749274 -2.530714 15 1 0 -0.128548 -2.187883 -0.141003 16 1 0 -1.690650 -1.389335 -0.089029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082829 0.000000 3 H 1.083896 1.755830 0.000000 4 C 1.501827 2.151305 2.145402 0.000000 5 C 2.471772 3.342571 2.701579 1.317944 0.000000 6 H 2.720787 3.716923 2.556752 2.092006 1.070223 7 H 3.458431 4.240820 3.766281 2.097281 1.074194 8 H 2.206808 2.439129 3.047114 1.075417 2.075175 9 H 4.087563 5.097331 4.311436 3.681969 2.997968 10 C 3.200456 4.149053 3.601971 2.918816 2.594630 11 C 2.517718 3.444992 2.770807 2.889244 2.918727 12 H 3.322406 4.118745 3.980439 2.744953 2.615721 13 C 1.594256 2.195523 2.190852 2.517645 3.200359 14 H 3.077885 4.015788 2.955471 3.630333 3.487122 15 H 2.196187 2.510204 2.483327 3.445817 4.149948 16 H 2.190086 2.482298 3.064507 2.770584 3.601662 6 7 8 9 10 6 H 0.000000 7 H 1.816910 0.000000 8 H 3.040757 2.426131 0.000000 9 H 2.788733 3.188166 4.296199 0.000000 10 C 2.615504 2.997446 3.487320 1.075161 0.000000 11 C 2.744950 3.681105 3.630415 2.098029 1.317853 12 H 3.035552 2.788343 2.981621 1.818847 1.071472 13 C 3.322081 4.086633 3.077883 3.459315 2.471748 14 H 2.981959 4.295192 4.507241 2.426406 2.074938 15 H 4.119573 5.097390 4.016605 4.242591 3.343545 16 H 3.979316 4.310701 2.955773 3.766966 2.701337 11 12 13 14 15 11 C 0.000000 12 H 2.092910 0.000000 13 C 1.501828 2.721190 0.000000 14 H 1.075311 3.041661 2.206743 0.000000 15 H 2.152281 3.718417 1.083861 2.439832 0.000000 16 H 2.144497 2.557066 1.082551 3.045916 1.755147 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.2625 H2-C1-C4=111.6531 H3-C1-C4=111.1077 C1-C4-C5=122.3322 C4-C5-H6=121.9817 C4-C5-H7=122.1738 H6-C5-H7=115.8328 C1-C4-H8=116.8314 C5-C4-H8=119.8954 C4-C5-H9=111.0014 H6-C5-H9= 68.4585 H7-C5-H9= 90.2019 C4-C5-C10= 90.4223 H6-C5-C10= 79.2424 H7-C5-C10=101.3674 H9-C5-C10= 20.5849 C5-C10-C11= 90.42 C5-C10-H12= 79.2389 C11-C10-H12=121.9748 C10-C11-C13=122.3368 C10-C11-H14=119.8889 C13-C11-H14=116.833 C11-C13-H15=111.6686 C11-C13-H16=111.1169 H15-C13-H16=108.2238 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 0.767608 1.224615 0.215377 2 1 0 1.241084 2.111187 -0.187522 3 1 0 0.816888 1.274976 1.296980 4 6 0 1.413653 -0.030357 -0.297613 5 6 0 1.262252 -1.195713 0.299045 6 1 0 0.826348 -1.281643 1.272688 7 1 0 1.586460 -2.115392 -0.151480 8 1 0 1.857762 0.017263 -1.275887 9 1 0 -1.587221 -2.115886 0.152082 10 6 0 -1.262527 -1.195497 -0.298949 11 6 0 -1.413631 -0.030116 0.297534 12 1 0 -0.826070 -1.281621 -1.273700 13 6 0 -0.767317 1.224698 -0.215501 14 1 0 -1.857687 0.017597 1.275712 15 1 0 -1.240948 2.112402 0.187501 16 1 0 -0.816832 1.275333 -1.295733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5801518 3.7816759 2.3710472 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 230.1977994814 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) = -231.670173925 A.U. after 13 cycles Convg = 0.2705D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000794543 -0.002303159 -0.003082080 2 1 0.000137143 -0.000187744 0.000260798 3 1 -0.000504394 -0.000129662 -0.000217168 4 6 0.000387623 0.001441065 0.001731914 5 6 0.006040171 0.016396091 0.007492138 6 1 0.000333578 0.000870748 0.000027692 7 1 0.001162768 0.002329764 0.001401397 8 1 0.000152833 0.000375158 0.000644671 9 1 -0.000972690 -0.002802342 -0.000013195 10 6 -0.006648983 -0.016089054 -0.007382270 11 6 0.000229434 -0.002313497 -0.000256357 12 1 0.000219323 -0.000985479 -0.000967345 13 6 0.000883011 0.003362325 0.000275219 14 1 0.000162920 -0.000787351 -0.000024731 15 1 -0.000229205 0.000414313 -0.000004356 16 1 -0.000558990 0.000408824 0.000113674 ------------------------------------------------------------------- Cartesian Forces: Max 0.016396091 RMS 0.004031277 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000261( 1) 3 H 1 -0.000411( 2) 2 -0.000281( 16) 4 C 1 0.000348( 3) 3 -0.000437( 17) 2 0.000365( 30) 0 5 C 4 -0.000300( 4) 1 -0.008350( 18) 3 -0.000746( 31) 0 6 H 5 -0.000061( 5) 4 0.000757( 19) 1 -0.001462( 32) 0 7 H 5 0.000306( 6) 4 -0.001486( 20) 1 0.004894( 33) 0 8 H 4 0.000378( 7) 1 -0.000435( 21) 5 0.001134( 34) 0 9 H 5 0.002253( 8) 4 -0.010832( 22) 1 -0.001384( 35) 0 10 C 5 0.018788( 9) 4 -0.003380( 23) 1 -0.011671( 36) 0 11 C 10 -0.000192( 10) 5 -0.009806( 24) 4 0.005434( 37) 0 12 H 10 -0.001016( 11) 5 0.001833( 25) 4 0.000638( 38) 0 13 C 11 0.000326( 12) 10 -0.007861( 26) 5 -0.008605( 39) 0 14 H 11 0.000454( 13) 10 0.000680( 27) 5 -0.001011( 40) 0 15 H 13 -0.000445( 14) 11 0.000323( 28) 10 0.000070( 41) 0 16 H 13 0.000540( 15) 11 -0.000230( 29) 10 -0.000827( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018788005 RMS 0.004870097 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38228 B2 0.01242 0.38570 B3 0.01156 -0.00238 0.48419 B4 -0.01397 0.01555 0.09062 0.52563 B5 -0.00735 0.00614 0.01308 -0.01747 0.39616 B6 0.00227 -0.00245 -0.00153 0.01006 0.00052 B7 -0.00123 0.00030 0.01219 -0.00154 -0.00346 B8 0.00074 -0.00043 -0.00471 0.00364 0.00752 B9 -0.00181 0.00331 -0.01765 0.03467 -0.01214 B10 -0.01527 0.01441 0.02553 -0.07204 -0.02079 B11 0.00335 0.00032 -0.01289 0.01766 0.00649 B12 0.00721 -0.00726 -0.06864 0.02419 0.01395 B13 -0.00253 0.00032 0.00743 -0.00930 -0.00428 B14 0.00338 -0.00144 -0.00635 0.00744 0.00262 B15 -0.00878 0.00770 0.00882 -0.01566 -0.00873 A1 0.00564 0.01880 -0.02985 -0.02121 0.00281 A2 -0.01425 0.01664 0.01209 -0.01183 0.00693 A3 -0.00820 0.01123 0.13779 0.08192 -0.03338 A4 0.00119 0.00043 -0.00510 0.04131 0.00455 A5 0.00167 0.00006 0.00867 0.03868 -0.01833 A6 -0.00153 0.00470 0.04016 -0.03723 -0.00398 A7 0.03579 -0.01566 -0.08844 0.03760 0.07313 A8 -0.10182 0.07864 0.26469 -0.08146 -0.17242 A9 -0.07578 0.07027 0.12381 -0.20390 -0.11595 A10 -0.00132 0.00132 0.01536 -0.01960 -0.00299 A11 -0.01931 0.01859 -0.01011 -0.08591 -0.02889 A12 -0.00069 0.00060 0.00201 -0.00207 -0.00073 A13 0.00149 -0.00193 0.01329 -0.00246 0.00342 A14 -0.00149 0.00178 0.00324 -0.00247 -0.00209 D1 0.00364 0.00373 0.02424 -0.03461 -0.00717 D2 -0.00131 -0.00296 -0.01125 -0.02920 -0.00169 D3 0.00153 -0.00003 -0.01474 0.02500 0.01492 D4 0.00055 0.00053 0.00937 -0.01382 -0.00870 D5 -0.00055 0.00044 -0.00239 0.00993 0.00165 D6 0.00044 0.00040 0.00664 -0.01361 -0.00202 D7 -0.03777 0.02995 0.13613 -0.03680 -0.06002 D8 0.00390 -0.00684 0.04251 -0.04535 0.00534 D9 -0.00052 0.00028 -0.00010 -0.00340 -0.00082 D10 -0.03307 0.02922 0.08091 -0.14258 -0.04848 D11 0.00076 -0.00146 0.00099 0.00015 0.00001 D12 -0.00341 0.00253 0.03661 0.00684 -0.00398 D13 0.00766 -0.00672 -0.01191 -0.00353 0.01134 B6 B7 B8 B9 B10 B6 0.39398 B7 0.00126 0.38675 B8 -0.00188 -0.00210 0.12698 B9 0.00543 -0.00057 -0.03508 0.20067 B10 0.00530 -0.00756 -0.00245 0.04173 0.52469 B11 -0.00011 0.00289 0.00118 0.01072 0.02118 B12 -0.00250 0.00663 -0.00619 -0.01637 0.09335 B13 0.00024 -0.00278 -0.00271 -0.00070 -0.00249 B14 -0.00018 0.00072 -0.00092 0.00660 0.00898 B15 0.00178 -0.00154 0.00651 -0.01162 -0.01465 A1 -0.00234 0.00306 -0.00606 -0.00175 0.00058 A2 -0.00409 0.00736 -0.00340 -0.00474 -0.00020 A3 0.01350 -0.03482 0.02757 0.04807 -0.08812 A4 -0.01944 0.00565 -0.00507 -0.00512 -0.00023 A5 0.00252 -0.00172 -0.00351 -0.00566 -0.00303 A6 0.00102 0.00098 0.00123 -0.00188 0.00048 A7 -0.00895 0.02657 0.80285 -0.01890 0.05291 A8 0.02651 -0.07743 -0.66328 0.38165 -0.26974 A9 0.02488 -0.05323 0.14026 0.38856 -0.11138 A10 0.00070 0.00025 0.00217 0.03616 -0.04204 A11 0.00710 -0.01181 0.02279 0.05578 0.11265 A12 0.00006 -0.00035 -0.00080 -0.00021 0.03743 A13 -0.00136 0.00063 -0.00362 -0.00566 -0.00689 A14 0.00057 -0.00065 -0.00449 -0.00584 -0.00452 D1 0.00335 -0.00190 0.00185 -0.01682 0.00424 D2 0.00062 0.00165 -0.00512 0.01876 0.00551 D3 0.00974 0.00131 0.00720 -0.04075 0.01590 D4 -0.00881 -0.00127 -0.00499 0.02190 -0.00534 D5 -0.00098 0.00576 0.00026 -0.00143 -0.00064 D6 0.00085 0.00289 -0.02360 0.00959 0.04840 D7 0.01007 -0.02697 0.08805 0.17306 -0.21232 D8 -0.00255 0.00408 -0.00210 -0.00007 -0.04671 D9 -0.00035 -0.00072 -0.00255 -0.00305 0.03285 D10 0.00686 -0.02518 0.08118 0.14766 -0.05539 D11 -0.00008 0.00063 0.00771 -0.00772 0.00175 D12 0.00094 -0.00180 0.00156 -0.01547 -0.03474 D13 -0.00382 0.00355 -0.00455 0.03318 0.00429 B11 B12 B13 B14 B15 B11 0.39210 B12 -0.01426 0.48178 B13 0.00330 0.01491 0.38499 B14 -0.00192 -0.00142 0.00226 0.39128 B15 0.00601 0.01479 -0.00278 0.00752 0.38093 A1 -0.00404 0.01346 0.00126 -0.00130 0.00400 A2 -0.00167 0.00365 -0.00028 -0.00137 0.00510 A3 0.02838 -0.00980 -0.01413 0.01184 -0.02128 A4 -0.00082 -0.00245 -0.00001 -0.00092 0.00229 A5 -0.00107 0.00080 0.00043 -0.00040 0.00049 A6 0.00058 -0.00114 -0.00038 -0.00034 0.00062 A7 -0.03020 -0.10349 0.04160 0.00153 0.02010 A8 0.15807 0.22937 -0.10691 0.04424 -0.10443 A9 0.13223 0.19901 -0.06860 0.05141 -0.09370 A10 -0.01171 0.01795 -0.00331 0.00113 -0.00418 A11 0.02593 0.10409 -0.03789 0.02357 -0.03421 A12 0.00558 -0.03724 0.00081 0.00173 -0.00553 A13 -0.00216 0.04219 -0.00143 0.00122 -0.01490 A14 0.00234 0.04522 0.00481 -0.01777 0.00106 D1 0.00214 0.03894 -0.00120 0.00129 -0.00480 D2 -0.00557 0.02339 0.00351 -0.00140 0.00187 D3 -0.00094 -0.01342 -0.00014 -0.00096 0.00168 D4 0.00205 0.00766 -0.00133 0.00051 0.00094 D5 0.00209 -0.00064 -0.00068 0.00022 0.00059 D6 -0.04193 0.02264 0.00002 0.00276 -0.00044 D7 0.10592 0.07044 -0.02956 0.01963 -0.04625 D8 -0.02731 0.05236 -0.00272 -0.00480 0.00683 D9 -0.00020 -0.00138 0.00350 -0.00015 0.00075 D10 0.06864 0.15455 -0.02728 0.02154 -0.04052 D11 -0.00185 -0.00983 -0.00537 0.00045 -0.00112 D12 0.00152 0.00497 -0.00142 0.00936 0.00600 D13 -0.00787 -0.01543 0.00213 -0.01446 -0.00233 A1 A2 A3 A4 A5 A1 0.25845 A2 0.11611 0.28450 A3 -0.05479 -0.01663 0.63313 A4 -0.00147 -0.00002 -0.02175 0.26482 A5 -0.00517 -0.00499 0.03140 0.09178 0.26310 A6 0.00460 0.02319 0.13917 -0.02206 0.00605 A7 -0.03376 -0.02011 0.23610 -0.01462 -0.00586 A8 -0.00835 -0.00266 -0.07210 0.04053 0.00867 A9 -0.01479 -0.03016 -0.10780 0.01585 -0.01619 A10 -0.00184 -0.00263 -0.00910 -0.00356 0.00249 A11 0.00147 0.01388 -0.02802 -0.00101 -0.00598 A12 0.00048 0.00111 -0.00026 -0.00077 0.00053 A13 -0.00219 -0.00309 -0.01052 0.00033 0.00046 A14 0.00013 0.00046 0.00576 -0.00030 -0.00013 D1 -0.02462 -0.05751 -0.10080 -0.00196 0.00096 D2 0.03570 -0.03222 -0.11144 -0.00200 -0.00038 D3 0.00225 0.00261 0.00093 -0.01350 -0.05130 D4 -0.00475 -0.00176 -0.00445 0.04972 0.01866 D5 0.00488 -0.01067 -0.03148 -0.00457 0.00408 D6 0.00152 -0.00022 -0.01643 0.00079 0.00489 D7 -0.00884 -0.04855 -0.04503 -0.01241 0.01388 D8 0.01545 -0.04350 -0.24359 0.00486 0.00242 D9 -0.00016 -0.00054 -0.00132 -0.00013 0.00034 D10 -0.00069 -0.03277 -0.22332 0.00319 -0.00679 D11 0.00008 0.00102 0.00277 0.00094 0.00022 D12 -0.00241 0.00034 -0.01454 -0.00034 -0.00039 D13 0.00157 -0.00400 -0.02108 0.00063 0.00139 A6 A7 A8 A9 A10 A6 0.29822 A7 0.00391 8.60552 A8 -0.00381 -7.39055 7.01429 A9 -0.00321 1.10528 -0.80560 0.80191 A10 -0.00100 -0.02372 -0.01112 0.00466 0.19468 A11 -0.00367 0.27813 -0.39281 0.13753 -0.00772 A12 0.00036 0.00576 -0.01874 -0.02115 -0.00663 A13 0.00079 0.00084 -0.03483 -0.06714 -0.00093 A14 -0.00062 -0.02877 -0.01584 -0.03726 -0.00223 D1 -0.00046 0.02744 -0.22629 -0.10597 -0.00287 D2 0.00100 -0.04076 0.00372 0.08624 0.00086 D3 -0.00897 0.01237 0.06569 0.02273 -0.00688 D4 -0.00437 -0.01112 -0.03925 0.00912 -0.00726 D5 -0.02717 0.00357 -0.00665 -0.00256 0.00015 D6 -0.00102 -0.09234 0.05789 -0.12948 0.06584 D7 0.00125 0.70549 -0.47612 0.23884 -0.06743 D8 0.00410 0.15637 -0.19590 -0.04097 0.04905 D9 0.00011 -0.12586 0.14397 -0.02789 -0.00505 D10 0.00055 0.61927 -0.48003 0.21729 -0.02974 D11 -0.00027 -0.02563 0.02823 -0.00182 -0.02619 D12 0.00082 0.01894 -0.10743 -0.18035 -0.00172 D13 0.00081 -0.03007 0.19921 0.13929 0.00676 A11 A12 A13 A14 D1 A11 0.62992 A12 0.13825 0.29804 A13 -0.00485 0.00600 0.26233 A14 -0.01556 -0.02233 0.09030 0.26322 D1 -0.02167 -0.00143 -0.00031 0.00024 0.15241 D2 -0.03551 -0.00129 0.00232 -0.00180 0.10876 D3 0.00653 -0.00064 0.00181 0.00265 0.00161 D4 0.00115 -0.00066 -0.00252 -0.00250 -0.00141 D5 -0.00200 0.00026 -0.00011 -0.00078 0.01689 D6 0.03490 -0.00774 0.01200 0.00268 -0.00185 D7 -0.26873 -0.00059 -0.02026 -0.04196 -0.04592 D8 -0.21818 -0.02769 0.02970 -0.04097 0.05831 D9 -0.00238 0.01785 0.00024 0.00085 -0.00025 D10 -0.09832 -0.03792 -0.00626 -0.05614 -0.03157 D11 0.03170 0.02721 -0.00401 0.00460 -0.00019 D12 -0.10501 0.00423 -0.02072 -0.05165 -0.00386 D13 -0.00138 0.00954 0.05349 0.01471 0.00627 D2 D3 D4 D5 D6 D2 0.22483 D3 -0.00416 0.15134 D4 -0.00210 -0.03116 0.13571 D5 0.03699 -0.01960 -0.01543 0.09907 D6 0.00311 0.00013 -0.00230 -0.00002 0.88633 D7 0.17061 -0.07856 -0.06083 -0.00508 -0.90882 D8 0.18420 -0.00932 0.00529 -0.00270 0.25740 D9 0.00021 0.00074 -0.00339 -0.00100 0.22515 D10 0.10015 0.01188 0.00180 -0.00286 -0.01111 D11 0.00003 -0.00041 -0.00013 -0.00175 0.00266 D12 0.00137 0.00247 -0.00140 -0.00010 -0.00678 D13 0.01296 -0.00249 0.00062 -0.00043 0.00540 D7 D8 D9 D10 D11 D7 1.57242 D8 0.17011 0.94337 D9 -0.22029 -0.13871 0.26496 D10 0.25455 0.42359 0.00752 0.59566 D11 0.00167 -0.00012 0.00327 -0.05778 0.09906 D12 -0.02004 0.05282 -0.00294 -0.02769 -0.01558 D13 0.11952 0.13075 0.00196 0.22758 -0.01943 D12 D13 D12 0.13845 D13 -0.03435 0.15541 ANGLE THETA= 147.43029 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 31 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04625 0.00063 0.00000 0.00126 0.00126 2.04751 B2 2.04827 -0.00055 0.00000 -0.00112 -0.00112 2.04714 B3 2.83804 -0.00013 0.00000 -0.00045 -0.00045 2.83760 B4 2.49055 0.00009 0.00000 0.00036 0.00036 2.49092 B5 2.02243 0.00052 0.00000 0.00113 0.00113 2.02356 B6 2.02993 -0.00008 0.00000 -0.00021 -0.00021 2.02972 B7 2.03224 0.00032 0.00000 0.00066 0.00066 2.03290 B8 5.66534 -0.00037 0.00000 -0.00053 -0.00053 5.66481 B9 4.90314 0.00018 0.00000 -0.00001 -0.00001 4.90313 B10 2.49038 0.00030 0.00000 0.00057 0.00057 2.49095 B11 2.02479 -0.00073 0.00000 -0.00148 -0.00148 2.02331 B12 2.83804 -0.00012 0.00000 -0.00045 -0.00045 2.83759 B13 2.03204 0.00041 0.00000 0.00085 0.00085 2.03289 B14 2.04820 -0.00033 0.00000 -0.00072 -0.00072 2.04748 B15 2.04572 0.00076 0.00000 0.00151 0.00151 2.04723 A1 1.88954 0.00001 0.00000 0.00015 0.00015 1.88969 A2 1.93920 0.00005 0.00000 0.00032 0.00032 1.93951 A3 2.13510 -0.00004 0.00000 0.00004 0.00004 2.13514 A4 2.12898 -0.00006 0.00000 -0.00027 -0.00027 2.12871 A5 2.13233 -0.00002 0.00000 -0.00005 -0.00005 2.13228 A6 2.03909 0.00002 0.00000 0.00012 0.00012 2.03921 A7 1.93734 -0.00070 0.00000 -0.00029 -0.00029 1.93705 A8 1.57817 0.00046 0.00000 0.00006 0.00006 1.57822 A9 1.57813 0.00013 0.00000 0.00002 0.00002 1.57815 A10 1.38298 0.00008 0.00000 0.00029 0.00029 1.38327 A11 2.13518 0.00006 0.00000 0.00009 0.00009 2.13527 A12 2.09246 -0.00003 0.00000 -0.00011 -0.00011 2.09235 A13 1.94899 0.00002 0.00000 0.00021 0.00021 1.94920 A14 1.93936 0.00002 0.00000 0.00015 0.00015 1.93951 D1 2.14586 0.00011 0.00000 0.00083 0.00083 2.14669 D2 0.70949 -0.00005 0.00000 -0.00047 -0.00047 0.70901 D3 -0.20199 -0.00006 0.00000 -0.00020 -0.00020 -0.20219 D4 2.96223 0.00008 0.00000 0.00046 0.00046 2.96269 D5 2.94741 -0.00001 0.00000 0.00007 0.00007 2.94749 D6 1.14292 0.00000 0.00000 0.00005 0.00005 1.14297 D7 1.15164 0.00004 0.00000 0.00014 0.00014 1.15179 D8 -0.97167 0.00011 0.00000 0.00017 0.00017 -0.97149 D9 1.16677 -0.00001 0.00000 0.00001 0.00001 1.16678 D10 1.15161 0.00003 0.00000 0.00011 0.00011 1.15172 D11 -1.79001 -0.00001 0.00000 0.00001 0.00001 -1.79000 D12 -3.46239 0.00009 0.00000 0.00039 0.00039 -3.46199 D13 0.70995 -0.00017 0.00000 -0.00075 -0.00075 0.70921 Item Value Threshold Pt 35 Converged? Maximum Force 0.000756 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.001505 0.001800 YES RMS Displacement 0.000574 0.001200 YES Predicted change in energy=-1.758451D-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 H 1 1.083495( 1) 3 3 H 1 1.083302( 2) 2 108.271( 16) 4 4 C 1 1.501592( 3) 3 111.126( 17) 2 122.996( 30) 0 5 5 C 4 1.318136( 4) 1 122.335( 18) 3 40.623( 31) 0 6 6 H 5 1.070822( 5) 4 121.966( 19) 1 -11.584( 32) 0 7 7 H 5 1.074082( 6) 4 122.171( 20) 1 169.750( 33) 0 8 8 H 4 1.075766( 7) 1 116.838( 21) 5 168.878( 34) 0 9 9 H 5 2.997689( 8) 4 110.985( 22) 1 65.488( 35) 0 10 10 C 5 2.594627( 9) 4 90.426( 23) 1 65.993( 36) 0 11 11 C 10 1.318155( 10) 5 90.421( 24) 4 -55.662( 37) 0 12 12 H 10 1.070687( 11) 5 79.256( 25) 4 66.852( 38) 0 13 13 C 11 1.501588( 12) 10 122.342( 26) 5 65.989( 39) 0 14 14 H 11 1.075758( 13) 10 119.883( 27) 5 -102.560( 40) 0 15 15 H 13 1.083481( 14) 11 111.681( 28) 10 -198.358( 41) 0 16 16 H 13 1.083347( 15) 11 111.126( 29) 10 40.634( 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 1 0 0.000000 0.000000 1.083495 3 1 0 1.028686 0.000000 -0.339629 4 6 0 -0.753058 1.174751 -0.554654 5 6 0 -0.600556 1.586950 -1.797359 6 1 0 0.192732 1.227704 -2.420493 7 1 0 -1.250042 2.318349 -2.241066 8 1 0 -1.560918 1.559601 0.042444 9 1 0 -1.576929 -0.476487 -3.740312 10 6 0 -1.639382 -0.621595 -2.677845 11 6 0 -0.742530 -1.320635 -2.011114 12 1 0 -2.487394 -0.180541 -2.195436 13 6 0 -0.694213 -1.342109 -0.510457 14 1 0 0.095738 -1.750896 -2.530188 15 1 0 -0.127452 -2.188092 -0.140286 16 1 0 -1.690786 -1.390241 -0.088360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083495 0.000000 3 H 1.083302 1.755983 0.000000 4 C 1.501592 2.151899 2.144968 0.000000 5 C 2.471756 3.343411 2.701447 1.318136 0.000000 6 H 2.720880 3.717840 2.556574 2.092529 1.070822 7 H 3.458283 4.241468 3.766007 2.097330 1.074082 8 H 2.206949 2.439797 3.047029 1.075766 2.075552 9 H 4.087013 5.097338 4.310558 3.681544 2.997689 10 C 3.200752 4.149896 3.601698 2.918968 2.594627 11 C 2.517937 3.445581 2.770405 2.889349 2.918886 12 H 3.322599 4.119601 3.979879 2.745343 2.615846 13 C 1.594915 2.196331 2.190620 2.517936 3.200668 14 H 3.078417 4.016653 2.955432 3.630785 3.487561 15 H 2.196286 2.510305 2.482769 3.445548 4.149779 16 H 2.190738 2.482896 3.064545 2.770550 3.601798 6 7 8 9 10 6 H 0.000000 7 H 1.817498 0.000000 8 H 3.041628 2.426264 0.000000 9 H 2.788886 3.188369 4.295945 0.000000 10 C 2.615870 2.997604 3.487656 1.074147 0.000000 11 C 2.745238 3.681392 3.630787 2.097363 1.318155 12 H 3.035931 2.788830 2.982375 1.817462 1.070687 13 C 3.322476 4.086919 3.078441 3.458389 2.471854 14 H 2.982197 4.295750 4.508030 2.426177 2.075516 15 H 4.119408 5.097205 4.016643 4.241551 3.343509 16 H 3.979965 4.310689 2.955595 3.766253 2.701647 11 12 13 14 15 11 C 0.000000 12 H 2.092448 0.000000 13 C 1.501588 2.721010 0.000000 14 H 1.075758 3.041487 2.206908 0.000000 15 H 2.151929 3.717960 1.083481 2.439792 0.000000 16 H 2.144999 2.556898 1.083347 3.047009 1.755926 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.271 H2-C1-C4=111.6772 H3-C1-C4=111.1259 C1-C4-C5=122.3348 C4-C5-H6=121.9662 C4-C5-H7=122.1709 H6-C5-H7=115.8505 C1-C4-H8=116.838 C5-C4-H8=119.8871 C4-C5-H9=110.985 H6-C5-H9= 68.481 H7-C5-H9= 90.2305 C4-C5-C10= 90.4256 H6-C5-C10= 79.2553 H7-C5-C10=101.3812 H9-C5-C10= 20.5653 C5-C10-C11= 90.4211 C5-C10-H12= 79.2556 C11-C10-H12=121.9678 C10-C11-C13=122.3419 C10-C11-H14=119.8826 C13-C11-H14=116.8352 C11-C13-H15=111.6808 C11-C13-H16=111.1258 H15-C13-H16=108.2636 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 0.768025 1.224467 0.215491 2 1 0 1.241475 2.111802 -0.187552 3 1 0 0.816802 1.274757 1.296525 4 6 0 1.413702 -0.030369 -0.297604 5 6 0 1.262162 -1.195953 0.298994 6 1 0 0.826223 -1.281695 1.273297 7 1 0 1.586547 -2.115452 -0.151503 8 1 0 1.857971 0.017189 -1.276193 9 1 0 -1.587378 -2.114945 0.151644 10 6 0 -1.262612 -1.195578 -0.299003 11 6 0 -1.413689 -0.029884 0.297542 12 1 0 -0.826762 -1.281564 -1.273175 13 6 0 -0.767564 1.224754 -0.215461 14 1 0 -1.857944 0.017818 1.276121 15 1 0 -1.240637 2.112257 0.187616 16 1 0 -0.816449 1.275207 -1.296529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5798621 3.7810562 2.3707983 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 230.1844971302 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) = -231.670176862 A.U. after 9 cycles Convg = 0.4103D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001192081 -0.002587634 -0.002577926 2 1 0.000124230 -0.000156565 -0.000216382 3 1 -0.000109920 -0.000091897 -0.000326135 4 6 0.000189443 0.001664080 0.001656822 5 6 0.006399432 0.016124531 0.007515310 6 1 -0.000020035 0.001034709 0.000268792 7 1 0.001119178 0.002359673 0.001341963 8 1 0.000343325 0.000278715 0.000500703 9 1 -0.000913284 -0.002682769 -0.000751329 10 6 -0.005973591 -0.016658234 -0.006738306 11 6 0.000207895 -0.002257134 -0.000655950 12 1 -0.000239165 -0.000724341 -0.000681485 13 6 0.000335709 0.003786538 0.000538070 14 1 -0.000089540 -0.000651703 0.000130548 15 1 -0.000152990 0.000205898 0.000103258 16 1 -0.000028607 0.000356132 -0.000107954 ------------------------------------------------------------------- Cartesian Forces: Max 0.016658234 RMS 0.004024332 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000216( 1) 3 H 1 -0.000002( 2) 2 -0.000254( 16) 4 C 1 0.000476( 3) 3 -0.000449( 17) 2 0.000304( 30) 0 5 C 4 -0.000554( 4) 1 -0.008565( 18) 3 -0.000685( 31) 0 6 H 5 -0.000518( 5) 4 0.000816( 19) 1 -0.001448( 32) 0 7 H 5 0.000376( 6) 4 -0.001434( 20) 1 0.004854( 33) 0 8 H 4 0.000120( 7) 1 -0.000440( 21) 5 0.001126( 34) 0 9 H 5 0.002631( 8) 4 -0.007150( 22) 1 -0.001495( 35) 0 10 C 5 0.018464( 9) 4 -0.007824( 23) 1 -0.011830( 36) 0 11 C 10 -0.000574( 10) 5 -0.010571( 24) 4 0.005601( 37) 0 12 H 10 -0.000416( 11) 5 0.001783( 25) 4 0.000617( 38) 0 13 C 11 0.000476( 12) 10 -0.008045( 26) 5 -0.008921( 39) 0 14 H 11 0.000128( 13) 10 0.000673( 27) 5 -0.001003( 40) 0 15 H 13 -0.000206( 14) 11 0.000377( 28) 10 -0.000031( 41) 0 16 H 13 -0.000032( 15) 11 -0.000225( 29) 10 -0.000678( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018464090 RMS 0.004882677 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) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37851 B2 0.01760 0.37949 B3 -0.00902 0.01578 0.48385 B4 0.01919 -0.01352 0.08917 0.53122 B5 -0.00417 0.00495 -0.00479 0.01195 0.40457 B6 0.00260 -0.00301 0.00143 0.00527 -0.00013 B7 -0.00307 0.00293 0.00113 0.01630 -0.00159 B8 0.00232 -0.00326 0.01122 -0.02216 0.00388 B9 0.01602 -0.01163 -0.02611 0.05019 0.00611 B10 0.01547 -0.01200 0.01817 -0.05706 0.00838 B11 0.00867 -0.00671 0.01315 -0.02423 0.00293 B12 -0.01869 0.01563 -0.06950 0.02307 -0.00841 B13 -0.00479 0.00358 -0.00655 0.01325 -0.00186 B14 0.00856 -0.00702 0.00487 -0.01033 0.00361 B15 -0.01512 0.01555 -0.01633 0.02469 -0.00634 A1 -0.00179 0.02542 -0.03077 -0.02042 -0.00338 A2 -0.01793 0.02002 0.01060 -0.00976 0.00418 A3 0.05298 -0.04336 0.14550 0.07534 0.01765 A4 -0.00217 0.00325 -0.00359 0.03852 0.00115 A5 0.00012 0.00127 0.01041 0.03569 -0.02024 A6 -0.00193 0.00508 0.03985 -0.03678 -0.00424 A7 0.03381 -0.02749 0.06194 -0.20756 0.02402 A8 0.14843 -0.13143 0.15010 0.12963 0.08229 A9 0.17179 -0.15098 0.15928 -0.23751 0.08915 A10 0.00210 -0.00160 0.01425 -0.01746 0.00035 A11 0.04146 -0.03573 -0.00128 -0.09436 0.02141 A12 0.00255 -0.00230 0.00260 -0.00271 0.00191 A13 0.00017 -0.00093 0.01516 -0.00564 0.00168 A14 -0.00206 0.00228 0.00331 -0.00263 -0.00261 D1 0.01291 -0.00445 0.02427 -0.03375 0.00092 D2 -0.01157 0.00611 -0.01152 -0.02977 -0.01058 D3 -0.00005 0.00134 -0.01461 0.02464 0.01350 D4 0.00201 -0.00064 0.00810 -0.01161 -0.00703 D5 0.00038 -0.00037 -0.00250 0.01020 0.00250 D6 0.00005 0.00117 0.00199 -0.00609 -0.00090 D7 0.08113 -0.07709 0.16175 -0.06693 0.03578 D8 -0.01328 0.00809 0.04472 -0.05063 -0.01036 D9 -0.00065 0.00048 -0.00100 -0.00194 -0.00066 D10 0.08824 -0.07941 0.10071 -0.16300 0.05126 D11 -0.00028 -0.00055 0.00102 0.00000 -0.00091 D12 0.00548 -0.00514 0.03489 0.01050 0.00432 D13 -0.00790 0.00681 -0.01001 -0.00816 -0.00285 B6 B7 B8 B9 B10 B6 0.39396 B7 0.00141 0.38586 B8 -0.00194 -0.00140 0.12680 B9 0.00277 0.00909 -0.04947 0.21629 B10 0.00080 0.00904 -0.02676 0.06181 0.54799 B11 -0.00061 0.00551 -0.00124 -0.01161 -0.01750 B12 0.00122 -0.00729 0.01384 -0.02661 0.08476 B13 0.00043 -0.00387 -0.00187 0.01154 0.01850 B14 -0.00081 0.00340 -0.00420 -0.00179 -0.00658 B15 0.00244 -0.00472 0.00978 0.00944 0.02225 A1 -0.00128 -0.00092 -0.00036 -0.00404 -0.00081 A2 -0.00357 0.00540 -0.00065 -0.00491 0.00072 A3 0.00477 -0.00199 -0.01936 0.06692 -0.07669 A4 -0.01895 0.00384 -0.00237 -0.00798 -0.00388 A5 0.00277 -0.00257 -0.00219 -0.00797 -0.00634 A6 0.00108 0.00077 0.00152 -0.00177 0.00080 A7 -0.00711 0.02416 0.81423 -0.16184 -0.18305 A8 -0.01071 0.05815 -0.86478 0.59678 0.00549 A9 -0.01041 0.07957 -0.04934 0.46075 -0.07186 A10 0.00019 0.00209 -0.00056 0.03867 -0.03899 A11 -0.00157 0.02078 -0.02374 0.07338 0.12215 A12 -0.00040 0.00139 -0.00327 0.00062 0.03775 A13 -0.00115 -0.00009 -0.00247 -0.00799 -0.01033 A14 0.00066 -0.00096 -0.00404 -0.00614 -0.00484 D1 0.00202 0.00309 -0.00534 -0.01289 0.00775 D2 0.00210 -0.00387 0.00282 0.01463 0.00198 D3 0.00997 0.00047 0.00843 -0.04155 0.01509 D4 -0.00904 -0.00047 -0.00621 0.02372 -0.00280 D5 -0.00112 0.00626 -0.00046 -0.00093 -0.00011 D6 0.00086 0.00272 -0.02360 0.01381 0.05552 D7 -0.00679 0.03674 -0.00245 0.19962 -0.20677 D8 -0.00006 -0.00517 0.01135 -0.00950 -0.05676 D9 -0.00034 -0.00079 -0.00250 -0.00226 0.03421 D10 -0.01041 0.03988 -0.01157 0.18075 -0.03981 D11 0.00007 0.00007 0.00852 -0.00819 0.00131 D12 -0.00036 0.00300 -0.00544 -0.01005 -0.02864 D13 -0.00156 -0.00483 0.00764 0.02474 -0.00466 B11 B12 B13 B14 B15 B11 0.38471 B12 0.01852 0.48016 B13 0.00654 -0.00268 0.38365 B14 -0.00876 0.01276 0.00562 0.38676 B15 0.01468 -0.01690 -0.00672 0.01478 0.37108 A1 0.00538 0.01214 -0.00377 0.00286 -0.00514 A2 0.00303 0.00170 -0.00276 0.00085 0.00047 A3 -0.04920 0.00114 0.02734 -0.02252 0.05405 A4 0.00339 -0.00063 -0.00232 0.00067 -0.00168 A5 0.00085 0.00295 -0.00065 0.00018 -0.00126 A6 0.00110 -0.00153 -0.00065 -0.00007 0.00010 A7 -0.03164 0.08515 0.03811 -0.02027 0.03032 A8 -0.15541 0.09081 0.06476 -0.07407 0.19141 A9 -0.18179 0.24867 0.09911 -0.08826 0.21148 A10 -0.01601 0.01663 -0.00097 -0.00055 -0.00010 A11 -0.05115 0.11643 0.00328 -0.01073 0.04071 A12 0.00147 -0.03643 0.00301 -0.00012 -0.00152 A13 -0.00054 0.04452 -0.00235 0.00165 -0.01635 A14 0.00307 0.04529 0.00442 -0.01747 0.00036 D1 -0.00959 0.03917 0.00511 -0.00374 0.00652 D2 0.00742 0.02284 -0.00346 0.00421 -0.01069 D3 0.00105 -0.01329 -0.00121 -0.00012 -0.00023 D4 0.00024 0.00609 -0.00032 -0.00009 0.00261 D5 0.00091 -0.00076 -0.00005 -0.00027 0.00171 D6 -0.04131 0.01681 -0.00018 0.00368 -0.00131 D7 -0.04512 0.10506 0.05087 -0.04876 0.10104 D8 -0.00565 0.05479 -0.01442 0.00417 -0.01395 D9 0.00000 -0.00252 0.00342 0.00007 0.00051 D10 -0.08529 0.18192 0.05486 -0.04727 0.10922 D11 -0.00054 -0.00982 -0.00608 0.00101 -0.00239 D12 -0.00968 0.00300 0.00465 0.00480 0.01671 D13 0.01176 -0.01336 -0.00847 -0.00631 -0.02117 A1 A2 A3 A4 A5 A1 0.25783 A2 0.11544 0.28400 A3 -0.04967 -0.01109 0.59077 A4 -0.00107 0.00000 -0.02505 0.26534 A5 -0.00461 -0.00481 0.02685 0.09220 0.26340 A6 0.00448 0.02312 0.14019 -0.02209 0.00606 A7 0.01934 0.00475 -0.20139 0.01215 0.00807 A8 -0.03907 -0.00428 0.18030 0.00114 -0.02332 A9 0.00746 -0.00703 -0.29170 0.00323 -0.03423 A10 -0.00210 -0.00258 -0.00698 -0.00402 0.00209 A11 0.00698 0.01958 -0.07353 -0.00408 -0.01039 A12 0.00082 0.00143 -0.00303 -0.00091 0.00030 A13 -0.00158 -0.00287 -0.01556 0.00076 0.00075 A14 0.00013 0.00043 0.00576 -0.00024 -0.00007 D1 -0.02425 -0.05685 -0.10390 -0.00267 0.00016 D2 0.03520 -0.03298 -0.10732 -0.00127 0.00048 D3 0.00224 0.00252 0.00107 -0.01336 -0.05115 D4 -0.00514 -0.00187 -0.00123 0.04938 0.01842 D5 0.00488 -0.01063 -0.03146 -0.00466 0.00399 D6 -0.00014 -0.00102 -0.00278 0.00000 0.00450 D7 0.00488 -0.03601 -0.15838 -0.01695 0.00600 D8 0.01556 -0.04433 -0.24446 0.00656 0.00410 D9 -0.00049 -0.00070 0.00136 -0.00028 0.00027 D10 0.01107 -0.02103 -0.32049 -0.00256 -0.01541 D11 0.00005 0.00095 0.00303 0.00103 0.00031 D12 -0.00267 0.00068 -0.01243 -0.00132 -0.00131 D13 0.00164 -0.00477 -0.02157 0.00215 0.00291 A6 A7 A8 A9 A10 A6 0.29821 A7 0.00642 8.83665 A8 -0.00211 -9.39022 9.97800 A9 0.00098 -0.65864 0.15880 0.00734 A10 -0.00097 -0.05039 0.02337 0.01249 0.19508 A11 -0.00264 -0.15467 -0.15774 -0.05898 -0.00582 A12 0.00042 -0.01715 -0.00776 -0.03301 -0.00655 A13 0.00080 0.01322 -0.06727 -0.08716 -0.00134 A14 -0.00063 -0.02448 -0.02002 -0.03715 -0.00228 D1 -0.00033 -0.04052 -0.17296 -0.12046 -0.00235 D2 0.00085 0.03411 -0.05220 0.10502 0.00033 D3 -0.00899 0.02411 0.05486 0.02362 -0.00700 D4 -0.00437 -0.02364 -0.01403 0.02181 -0.00695 D5 -0.02716 -0.00341 0.00019 -0.00269 0.00022 D6 -0.00110 -0.09614 0.11700 -0.07433 0.06663 D7 0.00341 -0.12930 -0.12648 -0.24367 -0.06519 D8 0.00389 0.28547 -0.32462 -0.04079 0.04768 D9 0.00009 -0.12617 0.15517 -0.01703 -0.00490 D10 0.00264 -0.24158 -0.03948 -0.20051 -0.02633 D11 -0.00029 -0.01795 0.02182 -0.00056 -0.02626 D12 0.00092 -0.04870 -0.03326 -0.17374 -0.00091 D13 0.00061 0.08674 0.08392 0.14063 0.00554 A11 A12 A13 A14 D1 A11 0.58132 A12 0.13532 0.29786 A13 -0.00976 0.00575 0.26260 A14 -0.01553 -0.02233 0.09036 0.26322 D1 -0.02528 -0.00167 -0.00116 0.00020 0.15246 D2 -0.03084 -0.00098 0.00325 -0.00177 0.10882 D3 0.00675 -0.00062 0.00197 0.00266 0.00155 D4 0.00426 -0.00050 -0.00275 -0.00254 -0.00083 D5 -0.00204 0.00025 -0.00020 -0.00079 0.01694 D6 0.04843 -0.00702 0.01166 0.00255 0.00025 D7 -0.38787 -0.00759 -0.02918 -0.04167 -0.05677 D8 -0.21803 -0.02758 0.03147 -0.04085 0.05720 D9 0.00029 0.01800 0.00018 0.00083 0.00016 D10 -0.20160 -0.04410 -0.01588 -0.05602 -0.03977 D11 0.03202 0.02723 -0.00391 0.00460 -0.00021 D12 -0.10344 0.00426 -0.02168 -0.05173 -0.00303 D13 -0.00095 0.00965 0.05508 0.01482 0.00531 D2 D3 D4 D5 D6 D2 0.22465 D3 -0.00410 0.15137 D4 -0.00272 -0.03127 0.13591 D5 0.03694 -0.01962 -0.01536 0.09908 D6 0.00080 -0.00023 -0.00194 0.00019 0.88634 D7 0.18391 -0.07747 -0.05544 -0.00554 -0.88253 D8 0.18522 -0.00902 0.00403 -0.00291 0.25347 D9 -0.00024 0.00067 -0.00333 -0.00096 0.22514 D10 0.11056 0.01251 0.00781 -0.00304 0.01586 D11 0.00004 -0.00040 -0.00020 -0.00176 0.00243 D12 0.00055 0.00226 -0.00070 0.00004 -0.00474 D13 0.01384 -0.00222 -0.00052 -0.00061 0.00184 D7 D8 D9 D10 D11 D7 1.29288 D8 0.17756 0.94737 D9 -0.21509 -0.13947 0.26496 D10 0.00463 0.42575 0.01283 0.37704 D11 0.00271 0.00003 0.00323 -0.05704 0.09906 D12 -0.02071 0.05027 -0.00254 -0.02554 -0.01569 D13 0.12682 0.13429 0.00127 0.23011 -0.01930 D12 D13 D12 0.14003 D13 -0.03662 0.15853 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 149.42226 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 19 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04751 -0.00008 -0.00031 0.00025 -0.00006 2.04745 B2 2.04714 0.00008 0.00027 -0.00019 0.00008 2.04722 B3 2.83760 0.00008 0.00011 0.00012 0.00022 2.83782 B4 2.49092 -0.00012 -0.00009 -0.00014 -0.00022 2.49069 B5 2.02356 -0.00015 -0.00028 0.00006 -0.00022 2.02334 B6 2.02972 0.00003 0.00005 0.00000 0.00005 2.02977 B7 2.03290 -0.00005 -0.00016 0.00009 -0.00007 2.03283 B8 5.66481 0.00006 0.00014 -0.00032 -0.00019 5.66463 B9 4.90313 0.00001 0.00001 0.00004 0.00005 4.90318 B10 2.49095 -0.00017 -0.00014 -0.00012 -0.00025 2.49070 B11 2.02331 0.00014 0.00036 -0.00020 0.00016 2.02347 B12 2.83759 0.00009 0.00011 0.00012 0.00023 2.83782 B13 2.03289 -0.00007 -0.00021 0.00012 -0.00009 2.03280 B14 2.04748 0.00005 0.00017 -0.00011 0.00006 2.04754 B15 2.04723 -0.00010 -0.00037 0.00030 -0.00007 2.04716 A1 1.88969 0.00000 -0.00004 -0.00007 -0.00010 1.88958 A2 1.93951 -0.00003 -0.00008 -0.00007 -0.00015 1.93937 A3 2.13514 -0.00002 -0.00001 -0.00004 -0.00005 2.13509 A4 2.12871 0.00004 0.00007 0.00005 0.00012 2.12883 A5 2.13228 0.00003 0.00001 0.00005 0.00006 2.13234 A6 2.03921 -0.00001 -0.00003 0.00000 -0.00003 2.03917 A7 1.93705 0.00019 0.00007 0.00001 0.00008 1.93713 A8 1.57822 -0.00018 -0.00001 0.00001 -0.00001 1.57822 A9 1.57815 -0.00010 -0.00001 0.00000 -0.00001 1.57814 A10 1.38327 -0.00004 -0.00007 -0.00006 -0.00013 1.38314 A11 2.13527 -0.00004 -0.00002 -0.00002 -0.00004 2.13523 A12 2.09235 0.00000 0.00003 0.00000 0.00003 2.09237 A13 1.94920 -0.00002 -0.00005 -0.00008 -0.00013 1.94907 A14 1.93951 -0.00002 -0.00004 -0.00008 -0.00012 1.93939 D1 2.14669 -0.00013 -0.00020 -0.00037 -0.00057 2.14611 D2 0.70901 0.00008 0.00011 0.00025 0.00037 0.70938 D3 -0.20219 0.00002 0.00005 0.00000 0.00004 -0.20214 D4 2.96269 -0.00008 -0.00011 -0.00023 -0.00034 2.96235 D5 2.94749 -0.00001 -0.00002 -0.00010 -0.00012 2.94737 D6 1.14297 -0.00001 -0.00001 -0.00005 -0.00006 1.14291 D7 1.15179 -0.00005 -0.00003 -0.00006 -0.00009 1.15169 D8 -0.97149 -0.00005 -0.00004 -0.00003 -0.00008 -0.97157 D9 1.16678 0.00001 0.00000 0.00000 0.00000 1.16679 D10 1.15172 -0.00007 -0.00003 -0.00008 -0.00010 1.15162 D11 -1.79000 0.00001 0.00000 0.00005 0.00004 -1.78996 D12 -3.46199 -0.00010 -0.00010 -0.00016 -0.00025 -3.46225 D13 0.70921 0.00015 0.00018 0.00029 0.00047 0.70967 Item Value Threshold Pt 35 Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.000575 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in energy=-7.580012D-08 Optimization completed. -- Optimized point # 35 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0835 -DE/DX = -0.0002 ! ! B2 1.0833 -DE/DX = 0.0 ! ! B3 1.5017 -DE/DX = 0.0005 ! ! B4 1.318 -DE/DX = -0.0006 ! ! B5 1.0707 -DE/DX = -0.0005 ! ! B6 1.0741 -DE/DX = 0.0004 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.9976 -DE/DX = 0.0026 ! ! B9 2.5947 -DE/DX = 0.0185 ! ! B10 1.318 -DE/DX = -0.0006 ! ! B11 1.0708 -DE/DX = -0.0004 ! ! B12 1.5017 -DE/DX = 0.0005 ! ! B13 1.0757 -DE/DX = 0.0001 ! ! B14 1.0835 -DE/DX = -0.0002 ! ! B15 1.0833 -DE/DX = 0.0 ! ! A1 108.2651 -DE/DX = -0.0003 ! ! A2 111.1175 -DE/DX = -0.0004 ! ! A3 122.3318 -DE/DX = -0.0086 ! ! A4 121.9729 -DE/DX = 0.0008 ! ! A5 122.1742 -DE/DX = -0.0014 ! ! A6 116.8361 -DE/DX = -0.0004 ! ! A7 110.9895 -DE/DX = -0.0072 ! ! A8 90.4252 -DE/DX = -0.0078 ! ! A9 90.4208 -DE/DX = -0.0106 ! ! A10 79.248 -DE/DX = 0.0018 ! ! A11 122.3397 -DE/DX = -0.008 ! ! A12 119.8841 -DE/DX = 0.0007 ! ! A13 111.6735 -DE/DX = 0.0004 ! ! A14 111.119 -DE/DX = -0.0002 ! ! D1 122.9633 -DE/DX = 0.0003 ! ! D2 40.6445 -DE/DX = -0.0007 ! ! D3 -11.5819 -DE/DX = -0.0014 ! ! D4 169.7304 -DE/DX = 0.0049 ! ! D5 168.8718 -DE/DX = 0.0011 ! ! D6 65.4842 -DE/DX = -0.0015 ! ! D7 65.9871 -DE/DX = -0.0118 ! ! D8 -55.6668 -DE/DX = 0.0056 ! ! D9 66.8519 -DE/DX = 0.0006 ! ! D10 65.9829 -DE/DX = -0.0089 ! ! D11 -102.5573 -DE/DX = -0.001 ! ! D12 -198.3722 -DE/DX = 0.0 ! ! D13 40.6613 -DE/DX = -0.0007 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.32480 NET REACTION COORDINATE UP TO THIS POINT = 3.49649 # 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 H 1 1.083437( 1) 3 3 H 1 1.083531( 2) 2 108.224( 16) 4 4 C 1 1.502344( 3) 3 111.052( 17) 2 122.782( 30) 0 5 5 C 4 1.317762( 4) 1 122.415( 18) 3 40.383( 31) 0 6 6 H 5 1.070047( 5) 4 121.975( 19) 1 -11.025( 32) 0 7 7 H 5 1.074358( 6) 4 122.160( 20) 1 170.067( 33) 0 8 8 H 4 1.075720( 7) 1 116.817( 21) 5 169.290( 34) 0 9 9 H 5 3.021306( 8) 4 110.453( 22) 1 65.530( 35) 0 10 10 C 5 2.612858( 9) 4 90.089( 23) 1 66.047( 36) 0 11 11 C 10 1.317715( 10) 5 90.084( 24) 4 -55.646( 37) 0 12 12 H 10 1.070961( 11) 5 79.008( 25) 4 66.971( 38) 0 13 13 C 11 1.502363( 12) 10 122.425( 26) 5 66.042( 39) 0 14 14 H 11 1.075736( 13) 10 119.888( 27) 5 -102.926( 40) 0 15 15 H 13 1.083619( 14) 11 111.590( 28) 10 -198.800( 41) 0 16 16 H 13 1.083221( 15) 11 111.056( 29) 10 40.401( 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 1 0 0.000000 0.000000 1.083437 3 1 0 1.029185 0.000000 -0.338848 4 6 0 -0.750000 1.178777 -0.552289 5 6 0 -0.592534 1.598704 -1.791387 6 1 0 0.197272 1.237034 -2.416208 7 1 0 -1.237309 2.336926 -2.231317 8 1 0 -1.555991 1.564975 0.046378 9 1 0 -1.578263 -0.484251 -3.745338 10 6 0 -1.639753 -0.623343 -2.681817 11 6 0 -0.741783 -1.317206 -2.012058 12 1 0 -2.486076 -0.177245 -2.200472 13 6 0 -0.694808 -1.336917 -0.510559 14 1 0 0.095738 -1.750802 -2.529514 15 1 0 -0.131104 -2.185108 -0.140368 16 1 0 -1.692161 -1.384513 -0.090572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083437 0.000000 3 H 1.083531 1.755595 0.000000 4 C 1.502344 2.151189 2.144894 0.000000 5 C 2.473059 3.342389 2.701055 1.317762 0.000000 6 H 2.721623 3.717080 2.556904 2.091629 1.070047 7 H 3.459904 4.240254 3.765589 2.097120 1.074358 8 H 2.207352 2.438390 3.046421 1.075720 2.075275 9 H 4.093039 5.103183 4.317112 3.694217 3.021306 10 C 3.204604 4.153851 3.605730 2.928170 2.612858 11 C 2.516675 3.444904 2.769656 2.891525 2.928054 12 H 3.324765 4.122626 3.981723 2.751228 2.628087 13 C 1.590841 2.193383 2.188374 2.516645 3.204504 14 H 3.077810 4.015954 2.955613 3.634160 3.498248 15 H 2.193533 2.507904 2.482007 3.445058 4.154036 16 H 2.188262 2.481649 3.063371 2.769712 3.605764 6 7 8 9 10 6 H 0.000000 7 H 1.817133 0.000000 8 H 3.040692 2.425976 0.000000 9 H 2.807478 3.219868 4.310096 0.000000 10 C 2.627967 3.021275 3.498399 1.074339 0.000000 11 C 2.751236 3.694089 3.634151 2.097086 1.317715 12 H 3.040901 2.807387 2.991441 1.817963 1.070961 13 C 3.324534 4.092974 3.077790 3.459960 2.473149 14 H 2.991707 4.309925 4.511962 2.425831 2.075160 15 H 4.122903 5.103385 4.016004 4.240635 3.342767 16 H 3.981338 4.317266 2.955804 3.765734 2.701236 11 12 13 14 15 11 C 0.000000 12 H 2.092263 0.000000 13 C 1.502363 2.722000 0.000000 14 H 1.075736 3.041400 2.207361 0.000000 15 H 2.151605 3.717718 1.083619 2.438872 0.000000 16 H 2.144728 2.557239 1.083221 3.046176 1.755086 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.2236 H2-C1-C4=111.5688 H3-C1-C4=111.0521 C1-C4-C5=122.4154 C4-C5-H6=121.9753 C4-C5-H7=122.1602 H6-C5-H7=115.8562 C1-C4-H8=116.8172 C5-C4-H8=119.8963 C4-C5-H9=110.4528 H6-C5-H9= 68.2941 H7-C5-H9= 90.7503 C4-C5-C10= 90.0887 H6-C5-C10= 79.0119 H7-C5-C10=101.7868 H9-C5-C10= 20.3703 C5-C10-C11= 90.0841 C5-C10-H12= 79.0076 C11-C10-H12=121.9658 C10-C11-C13=122.4251 C10-C11-H14=119.888 C13-C11-H14=116.8153 C11-C13-H15=111.5901 C11-C13-H16=111.0563 H15-C13-H16=108.187 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 -0.766009 1.223918 -0.214717 2 1 0 -1.240021 2.111144 0.187746 3 1 0 -0.816816 1.273445 -1.295922 4 6 0 -1.414483 -0.030063 0.299143 5 6 0 -1.271590 -1.195436 -0.299175 6 1 0 -0.833376 -1.283288 -1.271415 7 1 0 -1.602694 -2.113404 0.150213 8 1 0 -1.859664 0.019506 1.277166 9 1 0 1.603114 -2.113160 -0.150361 10 6 0 1.271854 -1.195299 0.299087 11 6 0 1.414479 -0.029877 -0.299095 12 1 0 0.833200 -1.283250 1.272127 13 6 0 0.765786 1.224048 0.214678 14 1 0 1.859655 0.019731 -1.277137 15 1 0 1.239652 2.111708 -0.187492 16 1 0 0.816735 1.273829 1.295555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5827984 3.7615714 2.3641038 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 230.0494594280 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) = -231.671071424 A.U. after 13 cycles Convg = 0.1930D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000786596 -0.001682185 -0.002402566 2 1 0.000155944 -0.000172772 -0.000105040 3 1 -0.000223785 -0.000118513 -0.000311971 4 6 0.000326686 0.001706080 0.001868705 5 6 0.005503208 0.015840100 0.007377731 6 1 0.000480445 0.000825014 -0.000078782 7 1 0.001196190 0.002143772 0.001422533 8 1 0.000303125 0.000278604 0.000516982 9 1 -0.000884289 -0.002631373 -0.000573078 10 6 -0.005933395 -0.015733820 -0.006686564 11 6 0.000281380 -0.002553620 -0.000493066 12 1 -0.000138601 -0.000823459 -0.000757814 13 6 0.000088538 0.002923123 0.000088141 14 1 -0.000060924 -0.000649323 0.000124249 15 1 -0.000137455 0.000230270 0.000076683 16 1 -0.000170472 0.000418102 -0.000066144 ------------------------------------------------------------------- Cartesian Forces: Max 0.015840100 RMS 0.003856519 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000105( 1) 3 H 1 -0.000115( 2) 2 -0.000319( 16) 4 C 1 0.000085( 3) 3 -0.000468( 17) 2 0.000336( 30) 0 5 C 4 -0.000385( 4) 1 -0.007937( 18) 3 -0.000785( 31) 0 6 H 5 0.000122( 5) 4 0.000786( 19) 1 -0.001487( 32) 0 7 H 5 0.000173( 6) 4 -0.001447( 20) 1 0.004711( 33) 0 8 H 4 0.000161( 7) 1 -0.000445( 21) 5 0.001093( 34) 0 9 H 5 0.002473( 8) 4 -0.007736( 22) 1 -0.001527( 35) 0 10 C 5 0.018830( 9) 4 -0.002956( 23) 1 -0.009667( 36) 0 11 C 10 -0.000331( 10) 5 -0.006387( 24) 4 0.005596( 37) 0 12 H 10 -0.000574( 11) 5 0.001865( 25) 4 0.000605( 38) 0 13 C 11 0.000045( 12) 10 -0.007454( 26) 5 -0.007000( 39) 0 14 H 11 0.000155( 13) 10 0.000672( 27) 5 -0.000978( 40) 0 15 H 13 -0.000226( 14) 11 0.000335( 28) 10 0.000018( 41) 0 16 H 13 0.000113( 15) 11 -0.000258( 29) 10 -0.000810( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018829551 RMS 0.004367463 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37851 B2 0.01760 0.37949 B3 -0.00902 0.01578 0.48385 B4 0.01919 -0.01352 0.08917 0.53122 B5 -0.00417 0.00495 -0.00479 0.01195 0.40457 B6 0.00260 -0.00301 0.00143 0.00527 -0.00013 B7 -0.00307 0.00293 0.00113 0.01630 -0.00159 B8 0.00232 -0.00326 0.01122 -0.02216 0.00388 B9 0.01602 -0.01163 -0.02611 0.05019 0.00611 B10 0.01547 -0.01200 0.01817 -0.05706 0.00838 B11 0.00867 -0.00671 0.01315 -0.02423 0.00293 B12 -0.01869 0.01563 -0.06950 0.02307 -0.00841 B13 -0.00479 0.00358 -0.00655 0.01325 -0.00186 B14 0.00856 -0.00702 0.00487 -0.01033 0.00361 B15 -0.01512 0.01555 -0.01633 0.02469 -0.00634 A1 -0.00179 0.02542 -0.03077 -0.02042 -0.00338 A2 -0.01793 0.02002 0.01060 -0.00976 0.00418 A3 0.05298 -0.04336 0.14550 0.07534 0.01765 A4 -0.00217 0.00325 -0.00359 0.03852 0.00115 A5 0.00012 0.00127 0.01041 0.03569 -0.02024 A6 -0.00193 0.00508 0.03985 -0.03678 -0.00424 A7 0.03381 -0.02749 0.06194 -0.20756 0.02402 A8 0.14843 -0.13143 0.15010 0.12963 0.08229 A9 0.17179 -0.15098 0.15928 -0.23751 0.08915 A10 0.00210 -0.00160 0.01425 -0.01746 0.00035 A11 0.04146 -0.03573 -0.00128 -0.09436 0.02141 A12 0.00255 -0.00230 0.00260 -0.00271 0.00191 A13 0.00017 -0.00093 0.01516 -0.00564 0.00168 A14 -0.00206 0.00228 0.00331 -0.00263 -0.00261 D1 0.01291 -0.00445 0.02427 -0.03375 0.00092 D2 -0.01157 0.00611 -0.01152 -0.02977 -0.01058 D3 -0.00005 0.00134 -0.01461 0.02464 0.01350 D4 0.00201 -0.00064 0.00810 -0.01161 -0.00703 D5 0.00038 -0.00037 -0.00250 0.01020 0.00250 D6 0.00005 0.00117 0.00199 -0.00609 -0.00090 D7 0.08113 -0.07709 0.16175 -0.06693 0.03578 D8 -0.01328 0.00809 0.04472 -0.05063 -0.01036 D9 -0.00065 0.00048 -0.00100 -0.00194 -0.00066 D10 0.08824 -0.07941 0.10071 -0.16300 0.05126 D11 -0.00028 -0.00055 0.00102 0.00000 -0.00091 D12 0.00548 -0.00514 0.03489 0.01050 0.00432 D13 -0.00790 0.00681 -0.01001 -0.00816 -0.00285 B6 B7 B8 B9 B10 B6 0.39396 B7 0.00141 0.38586 B8 -0.00194 -0.00140 0.12680 B9 0.00277 0.00909 -0.04947 0.21629 B10 0.00080 0.00904 -0.02676 0.06181 0.54799 B11 -0.00061 0.00551 -0.00124 -0.01161 -0.01750 B12 0.00122 -0.00729 0.01384 -0.02661 0.08476 B13 0.00043 -0.00387 -0.00187 0.01154 0.01850 B14 -0.00081 0.00340 -0.00420 -0.00179 -0.00658 B15 0.00244 -0.00472 0.00978 0.00944 0.02225 A1 -0.00128 -0.00092 -0.00036 -0.00404 -0.00081 A2 -0.00357 0.00540 -0.00065 -0.00491 0.00072 A3 0.00477 -0.00199 -0.01936 0.06692 -0.07669 A4 -0.01895 0.00384 -0.00237 -0.00798 -0.00388 A5 0.00277 -0.00257 -0.00219 -0.00797 -0.00634 A6 0.00108 0.00077 0.00152 -0.00177 0.00080 A7 -0.00711 0.02416 0.81423 -0.16184 -0.18305 A8 -0.01071 0.05815 -0.86478 0.59678 0.00549 A9 -0.01041 0.07957 -0.04934 0.46075 -0.07186 A10 0.00019 0.00209 -0.00056 0.03867 -0.03899 A11 -0.00157 0.02078 -0.02374 0.07338 0.12215 A12 -0.00040 0.00139 -0.00327 0.00062 0.03775 A13 -0.00115 -0.00009 -0.00247 -0.00799 -0.01033 A14 0.00066 -0.00096 -0.00404 -0.00614 -0.00484 D1 0.00202 0.00309 -0.00534 -0.01289 0.00775 D2 0.00210 -0.00387 0.00282 0.01463 0.00198 D3 0.00997 0.00047 0.00843 -0.04155 0.01509 D4 -0.00904 -0.00047 -0.00621 0.02372 -0.00280 D5 -0.00112 0.00626 -0.00046 -0.00093 -0.00011 D6 0.00086 0.00272 -0.02360 0.01381 0.05552 D7 -0.00679 0.03674 -0.00245 0.19962 -0.20677 D8 -0.00006 -0.00517 0.01135 -0.00950 -0.05676 D9 -0.00034 -0.00079 -0.00250 -0.00226 0.03421 D10 -0.01041 0.03988 -0.01157 0.18075 -0.03981 D11 0.00007 0.00007 0.00852 -0.00819 0.00131 D12 -0.00036 0.00300 -0.00544 -0.01005 -0.02864 D13 -0.00156 -0.00483 0.00764 0.02474 -0.00466 B11 B12 B13 B14 B15 B11 0.38471 B12 0.01852 0.48016 B13 0.00654 -0.00268 0.38365 B14 -0.00876 0.01276 0.00562 0.38676 B15 0.01468 -0.01690 -0.00672 0.01478 0.37108 A1 0.00538 0.01214 -0.00377 0.00286 -0.00514 A2 0.00303 0.00170 -0.00276 0.00085 0.00047 A3 -0.04920 0.00114 0.02734 -0.02252 0.05405 A4 0.00339 -0.00063 -0.00232 0.00067 -0.00168 A5 0.00085 0.00295 -0.00065 0.00018 -0.00126 A6 0.00110 -0.00153 -0.00065 -0.00007 0.00010 A7 -0.03164 0.08515 0.03811 -0.02027 0.03032 A8 -0.15541 0.09081 0.06476 -0.07407 0.19141 A9 -0.18179 0.24867 0.09911 -0.08826 0.21148 A10 -0.01601 0.01663 -0.00097 -0.00055 -0.00010 A11 -0.05115 0.11643 0.00328 -0.01073 0.04071 A12 0.00147 -0.03643 0.00301 -0.00012 -0.00152 A13 -0.00054 0.04452 -0.00235 0.00165 -0.01635 A14 0.00307 0.04529 0.00442 -0.01747 0.00036 D1 -0.00959 0.03917 0.00511 -0.00374 0.00652 D2 0.00742 0.02284 -0.00346 0.00421 -0.01069 D3 0.00105 -0.01329 -0.00121 -0.00012 -0.00023 D4 0.00024 0.00609 -0.00032 -0.00009 0.00261 D5 0.00091 -0.00076 -0.00005 -0.00027 0.00171 D6 -0.04131 0.01681 -0.00018 0.00368 -0.00131 D7 -0.04512 0.10506 0.05087 -0.04876 0.10104 D8 -0.00565 0.05479 -0.01442 0.00417 -0.01395 D9 0.00000 -0.00252 0.00342 0.00007 0.00051 D10 -0.08529 0.18192 0.05486 -0.04727 0.10922 D11 -0.00054 -0.00982 -0.00608 0.00101 -0.00239 D12 -0.00968 0.00300 0.00465 0.00480 0.01671 D13 0.01176 -0.01336 -0.00847 -0.00631 -0.02117 A1 A2 A3 A4 A5 A1 0.25783 A2 0.11544 0.28400 A3 -0.04967 -0.01109 0.59077 A4 -0.00107 0.00000 -0.02505 0.26534 A5 -0.00461 -0.00481 0.02685 0.09220 0.26340 A6 0.00448 0.02312 0.14019 -0.02209 0.00606 A7 0.01934 0.00475 -0.20139 0.01215 0.00807 A8 -0.03907 -0.00428 0.18030 0.00114 -0.02332 A9 0.00746 -0.00703 -0.29170 0.00323 -0.03423 A10 -0.00210 -0.00258 -0.00698 -0.00402 0.00209 A11 0.00698 0.01958 -0.07353 -0.00408 -0.01039 A12 0.00082 0.00143 -0.00303 -0.00091 0.00030 A13 -0.00158 -0.00287 -0.01556 0.00076 0.00075 A14 0.00013 0.00043 0.00576 -0.00024 -0.00007 D1 -0.02425 -0.05685 -0.10390 -0.00267 0.00016 D2 0.03520 -0.03298 -0.10732 -0.00127 0.00048 D3 0.00224 0.00252 0.00107 -0.01336 -0.05115 D4 -0.00514 -0.00187 -0.00123 0.04938 0.01842 D5 0.00488 -0.01063 -0.03146 -0.00466 0.00399 D6 -0.00014 -0.00102 -0.00278 0.00000 0.00450 D7 0.00488 -0.03601 -0.15838 -0.01695 0.00600 D8 0.01556 -0.04433 -0.24446 0.00656 0.00410 D9 -0.00049 -0.00070 0.00136 -0.00028 0.00027 D10 0.01107 -0.02103 -0.32049 -0.00256 -0.01541 D11 0.00005 0.00095 0.00303 0.00103 0.00031 D12 -0.00267 0.00068 -0.01243 -0.00132 -0.00131 D13 0.00164 -0.00477 -0.02157 0.00215 0.00291 A6 A7 A8 A9 A10 A6 0.29821 A7 0.00642 8.83665 A8 -0.00211 -9.39022 9.97800 A9 0.00098 -0.65864 0.15880 0.00734 A10 -0.00097 -0.05039 0.02337 0.01249 0.19508 A11 -0.00264 -0.15467 -0.15774 -0.05898 -0.00582 A12 0.00042 -0.01715 -0.00776 -0.03301 -0.00655 A13 0.00080 0.01322 -0.06727 -0.08716 -0.00134 A14 -0.00063 -0.02448 -0.02002 -0.03715 -0.00228 D1 -0.00033 -0.04052 -0.17296 -0.12046 -0.00235 D2 0.00085 0.03411 -0.05220 0.10502 0.00033 D3 -0.00899 0.02411 0.05486 0.02362 -0.00700 D4 -0.00437 -0.02364 -0.01403 0.02181 -0.00695 D5 -0.02716 -0.00341 0.00019 -0.00269 0.00022 D6 -0.00110 -0.09614 0.11700 -0.07433 0.06663 D7 0.00341 -0.12930 -0.12648 -0.24367 -0.06519 D8 0.00389 0.28547 -0.32462 -0.04079 0.04768 D9 0.00009 -0.12617 0.15517 -0.01703 -0.00490 D10 0.00264 -0.24158 -0.03948 -0.20051 -0.02633 D11 -0.00029 -0.01795 0.02182 -0.00056 -0.02626 D12 0.00092 -0.04870 -0.03326 -0.17374 -0.00091 D13 0.00061 0.08674 0.08392 0.14063 0.00554 A11 A12 A13 A14 D1 A11 0.58132 A12 0.13532 0.29786 A13 -0.00976 0.00575 0.26260 A14 -0.01553 -0.02233 0.09036 0.26322 D1 -0.02528 -0.00167 -0.00116 0.00020 0.15246 D2 -0.03084 -0.00098 0.00325 -0.00177 0.10882 D3 0.00675 -0.00062 0.00197 0.00266 0.00155 D4 0.00426 -0.00050 -0.00275 -0.00254 -0.00083 D5 -0.00204 0.00025 -0.00020 -0.00079 0.01694 D6 0.04843 -0.00702 0.01166 0.00255 0.00025 D7 -0.38787 -0.00759 -0.02918 -0.04167 -0.05677 D8 -0.21803 -0.02758 0.03147 -0.04085 0.05720 D9 0.00029 0.01800 0.00018 0.00083 0.00016 D10 -0.20160 -0.04410 -0.01588 -0.05602 -0.03977 D11 0.03202 0.02723 -0.00391 0.00460 -0.00021 D12 -0.10344 0.00426 -0.02168 -0.05173 -0.00303 D13 -0.00095 0.00965 0.05508 0.01482 0.00531 D2 D3 D4 D5 D6 D2 0.22465 D3 -0.00410 0.15137 D4 -0.00272 -0.03127 0.13591 D5 0.03694 -0.01962 -0.01536 0.09908 D6 0.00080 -0.00023 -0.00194 0.00019 0.88634 D7 0.18391 -0.07747 -0.05544 -0.00554 -0.88253 D8 0.18522 -0.00902 0.00403 -0.00291 0.25347 D9 -0.00024 0.00067 -0.00333 -0.00096 0.22514 D10 0.11056 0.01251 0.00781 -0.00304 0.01586 D11 0.00004 -0.00040 -0.00020 -0.00176 0.00243 D12 0.00055 0.00226 -0.00070 0.00004 -0.00474 D13 0.01384 -0.00222 -0.00052 -0.00061 0.00184 D7 D8 D9 D10 D11 D7 1.29288 D8 0.17756 0.94737 D9 -0.21509 -0.13947 0.26496 D10 0.00463 0.42575 0.01283 0.37704 D11 0.00271 0.00003 0.00323 -0.05704 0.09906 D12 -0.02071 0.05027 -0.00254 -0.02554 -0.01569 D13 0.12682 0.13429 0.00127 0.23011 -0.01930 D12 D13 D12 0.14003 D13 -0.03662 0.15853 ANGLE THETA= 148.25080 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 17 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04740 0.00009 0.00000 0.00008 0.00008 2.04748 B2 2.04758 -0.00013 0.00000 -0.00019 -0.00019 2.04739 B3 2.83902 -0.00009 0.00000 -0.00022 -0.00022 2.83880 B4 2.49021 0.00006 0.00000 0.00015 0.00015 2.49036 B5 2.02210 0.00065 0.00000 0.00107 0.00107 2.02317 B6 2.03024 -0.00022 0.00000 -0.00038 -0.00038 2.02987 B7 2.03282 0.00004 0.00000 0.00004 0.00004 2.03285 B8 5.70944 -0.00003 0.00000 0.00010 0.00010 5.70954 B9 4.93759 0.00009 0.00000 -0.00001 -0.00001 4.93757 B10 2.49012 0.00014 0.00000 0.00023 0.00023 2.49035 B11 2.02382 -0.00017 0.00000 -0.00022 -0.00022 2.02361 B12 2.83905 -0.00010 0.00000 -0.00023 -0.00023 2.83883 B13 2.03285 0.00002 0.00000 0.00000 0.00000 2.03284 B14 2.04774 -0.00005 0.00000 -0.00006 -0.00006 2.04768 B15 2.04699 0.00013 0.00000 0.00014 0.00014 2.04713 A1 1.88886 0.00001 0.00000 0.00011 0.00011 1.88897 A2 1.93823 0.00004 0.00000 0.00016 0.00016 1.93839 A3 2.13655 0.00000 0.00000 0.00003 0.00003 2.13658 A4 2.12887 -0.00004 0.00000 -0.00013 -0.00013 2.12874 A5 2.13210 -0.00001 0.00000 0.00000 0.00000 2.13210 A6 2.03885 0.00000 0.00000 0.00002 0.00002 2.03886 A7 1.92776 -0.00009 0.00000 0.00001 0.00001 1.92777 A8 1.57234 0.00023 0.00000 0.00006 0.00006 1.57240 A9 1.57226 0.00019 0.00000 0.00006 0.00006 1.57233 A10 1.37894 0.00007 0.00000 0.00020 0.00020 1.37914 A11 2.13672 0.00000 0.00000 -0.00001 -0.00001 2.13671 A12 2.09244 0.00000 0.00000 -0.00003 -0.00003 2.09241 A13 1.94761 0.00002 0.00000 0.00012 0.00012 1.94773 A14 1.93830 0.00002 0.00000 0.00012 0.00012 1.93842 D1 2.14294 0.00011 0.00000 0.00051 0.00051 2.14345 D2 0.70482 -0.00006 0.00000 -0.00028 -0.00028 0.70454 D3 -0.19242 -0.00006 0.00000 -0.00020 -0.00020 -0.19263 D4 2.96823 0.00006 0.00000 0.00024 0.00024 2.96847 D5 2.95467 -0.00001 0.00000 -0.00002 -0.00002 2.95465 D6 1.14372 -0.00001 0.00000 -0.00001 -0.00001 1.14371 D7 1.15273 0.00007 0.00000 0.00004 0.00004 1.15277 D8 -0.97121 0.00005 0.00000 0.00009 0.00009 -0.97112 D9 1.16886 0.00001 0.00000 0.00005 0.00005 1.16891 D10 1.15266 0.00006 0.00000 0.00004 0.00004 1.15270 D11 -1.79639 0.00001 0.00000 0.00005 0.00005 -1.79635 D12 -3.46971 0.00008 0.00000 0.00026 0.00026 -3.46945 D13 0.70512 -0.00012 0.00000 -0.00038 -0.00038 0.70474 Item Value Threshold Pt 36 Converged? Maximum Force 0.000652 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.001070 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in energy=-3.278550D-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 H 1 1.083482( 1) 3 3 H 1 1.083433( 2) 2 108.230( 16) 4 4 C 1 1.502229( 3) 3 111.061( 17) 2 122.811( 30) 0 5 5 C 4 1.317843( 4) 1 122.417( 18) 3 40.367( 31) 0 6 6 H 5 1.070613( 5) 4 121.968( 19) 1 -11.037( 32) 0 7 7 H 5 1.074158( 6) 4 122.160( 20) 1 170.081( 33) 0 8 8 H 4 1.075740( 7) 1 116.818( 21) 5 169.289( 34) 0 9 9 H 5 3.021361( 8) 4 110.453( 22) 1 65.530( 35) 0 10 10 C 5 2.612851( 9) 4 90.092( 23) 1 66.049( 36) 0 11 11 C 10 1.317838( 10) 5 90.088( 24) 4 -55.641( 37) 0 12 12 H 10 1.070846( 11) 5 79.019( 25) 4 66.974( 38) 0 13 13 C 11 1.502243( 12) 10 122.425( 26) 5 66.045( 39) 0 14 14 H 11 1.075734( 13) 10 119.886( 27) 5 -102.923( 40) 0 15 15 H 13 1.083586( 14) 11 111.597( 28) 10 -198.785( 41) 0 16 16 H 13 1.083294( 15) 11 111.063( 29) 10 40.379( 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 1 0 0.000000 0.000000 1.083482 3 1 0 1.029055 0.000000 -0.338929 4 6 0 -0.750392 1.178228 -0.552614 5 6 0 -0.593084 1.597906 -1.791902 6 1 0 0.197441 1.236246 -2.416790 7 1 0 -1.237900 2.335771 -2.231883 8 1 0 -1.556580 1.564295 0.045909 9 1 0 -1.577967 -0.486011 -3.745338 10 6 0 -1.639482 -0.624708 -2.681858 11 6 0 -0.741288 -1.318239 -2.011813 12 1 0 -2.486011 -0.179005 -2.200768 13 6 0 -0.694483 -1.337652 -0.510424 14 1 0 0.096409 -1.751660 -2.529127 15 1 0 -0.130385 -2.185394 -0.139903 16 1 0 -1.691901 -1.385091 -0.090387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083482 0.000000 3 H 1.083433 1.755621 0.000000 4 C 1.502229 2.151306 2.144834 0.000000 5 C 2.473048 3.342586 2.701067 1.317843 0.000000 6 H 2.721793 3.717417 2.556832 2.092105 1.070613 7 H 3.459700 4.240267 3.765393 2.097025 1.074158 8 H 2.207276 2.438548 3.046411 1.075740 2.075331 9 H 4.093134 5.103301 4.316988 3.694328 3.021361 10 C 3.204766 4.154027 3.605643 2.928266 2.612851 11 C 2.516874 3.445012 2.769550 2.891659 2.928179 12 H 3.325007 4.122934 3.981730 2.751521 2.628262 13 C 1.591274 2.193662 2.188448 2.516855 3.204679 14 H 3.078001 4.016036 2.955521 3.634270 3.498356 15 H 2.193745 2.507911 2.481906 3.445097 4.154100 16 H 2.188418 2.481728 3.063307 2.769602 3.605666 6 7 8 9 10 6 H 0.000000 7 H 1.817512 0.000000 8 H 3.041231 2.425916 0.000000 9 H 2.807718 3.220038 4.310193 0.000000 10 C 2.628250 3.021288 3.498473 1.074249 0.000000 11 C 2.751474 3.694164 3.634270 2.097080 1.317838 12 H 3.041466 2.807641 2.991737 1.817827 1.070846 13 C 3.324862 4.093014 3.077988 3.459842 2.473143 14 H 2.991723 4.309969 4.512065 2.425814 2.075251 15 H 4.123020 5.103322 4.016058 4.240584 3.342850 16 H 3.981604 4.317052 2.955632 3.765633 2.701231 11 12 13 14 15 11 C 0.000000 12 H 2.092276 0.000000 13 C 1.502243 2.722003 0.000000 14 H 1.075734 3.041375 2.207277 0.000000 15 H 2.151558 3.717759 1.083586 2.438842 0.000000 16 H 2.144764 2.557140 1.083294 3.046290 1.755355 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.2298 H2-C1-C4=111.5839 H3-C1-C4=111.0615 C1-C4-C5=122.4173 C4-C5-H6=121.9678 C4-C5-H7=122.1603 H6-C5-H7=115.8632 C1-C4-H8=116.8182 C5-C4-H8=119.8932 C4-C5-H9=110.4532 H6-C5-H9= 68.3047 H7-C5-H9= 90.761 C4-C5-C10= 90.0919 H6-C5-C10= 79.021 H7-C5-C10=101.7947 H9-C5-C10= 20.3676 C5-C10-C11= 90.0877 C5-C10-H12= 79.0189 C11-C10-H12=121.9656 C10-C11-C13=122.4246 C10-C11-H14=119.8862 C13-C11-H14=116.8176 C11-C13-H15=111.5969 C11-C13-H16=111.0633 H15-C13-H16=108.2083 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 -0.766299 1.223847 -0.214743 2 1 0 -1.240154 2.111233 0.187675 3 1 0 -0.816807 1.273326 -1.295866 4 6 0 -1.414548 -0.030092 0.299163 5 6 0 -1.271540 -1.195570 -0.299102 6 1 0 -0.833268 -1.283341 -1.271946 7 1 0 -1.602661 -2.113344 0.150193 8 1 0 -1.859700 0.019448 1.277223 9 1 0 1.603321 -2.112992 -0.150344 10 6 0 1.271913 -1.195283 0.299089 11 6 0 1.414544 -0.029731 -0.299110 12 1 0 0.833531 -1.283232 1.272124 13 6 0 0.765931 1.224076 0.214703 14 1 0 1.859686 0.019876 -1.277165 15 1 0 1.239525 2.111795 -0.187568 16 1 0 0.816523 1.273743 1.295675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5826679 3.7611442 2.3639392 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 230.0409544259 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) = -231.671072292 A.U. after 7 cycles Convg = 0.9421D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000866257 -0.001855056 -0.002407385 2 1 0.000149950 -0.000157100 -0.000143975 3 1 -0.000158697 -0.000096626 -0.000322867 4 6 0.000315890 0.001752702 0.001784995 5 6 0.005894819 0.015581754 0.007294839 6 1 0.000155022 0.000971831 0.000163187 7 1 0.001110138 0.002229198 0.001347085 8 1 0.000311698 0.000275305 0.000507210 9 1 -0.000874637 -0.002610348 -0.000635371 10 6 -0.005768956 -0.015881115 -0.006589342 11 6 0.000172671 -0.002468956 -0.000593953 12 1 -0.000199105 -0.000777019 -0.000713510 13 6 0.000085880 0.003093539 0.000185620 14 1 -0.000060321 -0.000647308 0.000122902 15 1 -0.000153284 0.000209823 0.000090045 16 1 -0.000114812 0.000379376 -0.000089479 ------------------------------------------------------------------- Cartesian Forces: Max 0.015881115 RMS 0.003850222 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000144( 1) 3 H 1 -0.000050( 2) 2 -0.000307( 16) 4 C 1 0.000160( 3) 3 -0.000480( 17) 2 0.000305( 30) 0 5 C 4 -0.000492( 4) 1 -0.008067( 18) 3 -0.000752( 31) 0 6 H 5 -0.000309( 5) 4 0.000806( 19) 1 -0.001477( 32) 0 7 H 5 0.000313( 6) 4 -0.001417( 20) 1 0.004684( 33) 0 8 H 4 0.000147( 7) 1 -0.000439( 21) 5 0.001091( 34) 0 9 H 5 0.002496( 8) 4 -0.007377( 22) 1 -0.001530( 35) 0 10 C 5 0.018691( 9) 4 -0.003850( 23) 1 -0.009867( 36) 0 11 C 10 -0.000491( 10) 5 -0.006934( 24) 4 0.005695( 37) 0 12 H 10 -0.000487( 11) 5 0.001837( 25) 4 0.000602( 38) 0 13 C 11 0.000133( 12) 10 -0.007575( 26) 5 -0.007218( 39) 0 14 H 11 0.000155( 13) 10 0.000668( 27) 5 -0.000975( 40) 0 15 H 13 -0.000213( 14) 11 0.000354( 28) 10 -0.000028( 41) 0 16 H 13 0.000054( 15) 11 -0.000258( 29) 10 -0.000731( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018690842 RMS 0.004406854 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) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37851 B2 0.01760 0.37949 B3 -0.00902 0.01578 0.48385 B4 0.01919 -0.01352 0.08917 0.53122 B5 -0.00417 0.00495 -0.00479 0.01195 0.40457 B6 0.00260 -0.00301 0.00143 0.00527 -0.00013 B7 -0.00307 0.00293 0.00113 0.01630 -0.00159 B8 0.00232 -0.00326 0.01122 -0.02216 0.00388 B9 0.01602 -0.01163 -0.02611 0.05019 0.00611 B10 0.01547 -0.01200 0.01817 -0.05706 0.00838 B11 0.00867 -0.00671 0.01315 -0.02423 0.00293 B12 -0.01869 0.01563 -0.06950 0.02307 -0.00841 B13 -0.00479 0.00358 -0.00655 0.01325 -0.00186 B14 0.00856 -0.00702 0.00487 -0.01033 0.00361 B15 -0.01512 0.01555 -0.01633 0.02469 -0.00634 A1 -0.00179 0.02542 -0.03077 -0.02042 -0.00338 A2 -0.01793 0.02002 0.01060 -0.00976 0.00418 A3 0.05298 -0.04336 0.14550 0.07534 0.01765 A4 -0.00217 0.00325 -0.00359 0.03852 0.00115 A5 0.00012 0.00127 0.01041 0.03569 -0.02024 A6 -0.00193 0.00508 0.03985 -0.03678 -0.00424 A7 0.03381 -0.02749 0.06194 -0.20756 0.02402 A8 0.14843 -0.13143 0.15010 0.12963 0.08229 A9 0.17179 -0.15098 0.15928 -0.23751 0.08915 A10 0.00210 -0.00160 0.01425 -0.01746 0.00035 A11 0.04146 -0.03573 -0.00128 -0.09436 0.02141 A12 0.00255 -0.00230 0.00260 -0.00271 0.00191 A13 0.00017 -0.00093 0.01516 -0.00564 0.00168 A14 -0.00206 0.00228 0.00331 -0.00263 -0.00261 D1 0.01291 -0.00445 0.02427 -0.03375 0.00092 D2 -0.01157 0.00611 -0.01152 -0.02977 -0.01058 D3 -0.00005 0.00134 -0.01461 0.02464 0.01350 D4 0.00201 -0.00064 0.00810 -0.01161 -0.00703 D5 0.00038 -0.00037 -0.00250 0.01020 0.00250 D6 0.00005 0.00117 0.00199 -0.00609 -0.00090 D7 0.08113 -0.07709 0.16175 -0.06693 0.03578 D8 -0.01328 0.00809 0.04472 -0.05063 -0.01036 D9 -0.00065 0.00048 -0.00100 -0.00194 -0.00066 D10 0.08824 -0.07941 0.10071 -0.16300 0.05126 D11 -0.00028 -0.00055 0.00102 0.00000 -0.00091 D12 0.00548 -0.00514 0.03489 0.01050 0.00432 D13 -0.00790 0.00681 -0.01001 -0.00816 -0.00285 B6 B7 B8 B9 B10 B6 0.39396 B7 0.00141 0.38586 B8 -0.00194 -0.00140 0.12680 B9 0.00277 0.00909 -0.04947 0.21629 B10 0.00080 0.00904 -0.02676 0.06181 0.54799 B11 -0.00061 0.00551 -0.00124 -0.01161 -0.01750 B12 0.00122 -0.00729 0.01384 -0.02661 0.08476 B13 0.00043 -0.00387 -0.00187 0.01154 0.01850 B14 -0.00081 0.00340 -0.00420 -0.00179 -0.00658 B15 0.00244 -0.00472 0.00978 0.00944 0.02225 A1 -0.00128 -0.00092 -0.00036 -0.00404 -0.00081 A2 -0.00357 0.00540 -0.00065 -0.00491 0.00072 A3 0.00477 -0.00199 -0.01936 0.06692 -0.07669 A4 -0.01895 0.00384 -0.00237 -0.00798 -0.00388 A5 0.00277 -0.00257 -0.00219 -0.00797 -0.00634 A6 0.00108 0.00077 0.00152 -0.00177 0.00080 A7 -0.00711 0.02416 0.81423 -0.16184 -0.18305 A8 -0.01071 0.05815 -0.86478 0.59678 0.00549 A9 -0.01041 0.07957 -0.04934 0.46075 -0.07186 A10 0.00019 0.00209 -0.00056 0.03867 -0.03899 A11 -0.00157 0.02078 -0.02374 0.07338 0.12215 A12 -0.00040 0.00139 -0.00327 0.00062 0.03775 A13 -0.00115 -0.00009 -0.00247 -0.00799 -0.01033 A14 0.00066 -0.00096 -0.00404 -0.00614 -0.00484 D1 0.00202 0.00309 -0.00534 -0.01289 0.00775 D2 0.00210 -0.00387 0.00282 0.01463 0.00198 D3 0.00997 0.00047 0.00843 -0.04155 0.01509 D4 -0.00904 -0.00047 -0.00621 0.02372 -0.00280 D5 -0.00112 0.00626 -0.00046 -0.00093 -0.00011 D6 0.00086 0.00272 -0.02360 0.01381 0.05552 D7 -0.00679 0.03674 -0.00245 0.19962 -0.20677 D8 -0.00006 -0.00517 0.01135 -0.00950 -0.05676 D9 -0.00034 -0.00079 -0.00250 -0.00226 0.03421 D10 -0.01041 0.03988 -0.01157 0.18075 -0.03981 D11 0.00007 0.00007 0.00852 -0.00819 0.00131 D12 -0.00036 0.00300 -0.00544 -0.01005 -0.02864 D13 -0.00156 -0.00483 0.00764 0.02474 -0.00466 B11 B12 B13 B14 B15 B11 0.38471 B12 0.01852 0.48016 B13 0.00654 -0.00268 0.38365 B14 -0.00876 0.01276 0.00562 0.38676 B15 0.01468 -0.01690 -0.00672 0.01478 0.37108 A1 0.00538 0.01214 -0.00377 0.00286 -0.00514 A2 0.00303 0.00170 -0.00276 0.00085 0.00047 A3 -0.04920 0.00114 0.02734 -0.02252 0.05405 A4 0.00339 -0.00063 -0.00232 0.00067 -0.00168 A5 0.00085 0.00295 -0.00065 0.00018 -0.00126 A6 0.00110 -0.00153 -0.00065 -0.00007 0.00010 A7 -0.03164 0.08515 0.03811 -0.02027 0.03032 A8 -0.15541 0.09081 0.06476 -0.07407 0.19141 A9 -0.18179 0.24867 0.09911 -0.08826 0.21148 A10 -0.01601 0.01663 -0.00097 -0.00055 -0.00010 A11 -0.05115 0.11643 0.00328 -0.01073 0.04071 A12 0.00147 -0.03643 0.00301 -0.00012 -0.00152 A13 -0.00054 0.04452 -0.00235 0.00165 -0.01635 A14 0.00307 0.04529 0.00442 -0.01747 0.00036 D1 -0.00959 0.03917 0.00511 -0.00374 0.00652 D2 0.00742 0.02284 -0.00346 0.00421 -0.01069 D3 0.00105 -0.01329 -0.00121 -0.00012 -0.00023 D4 0.00024 0.00609 -0.00032 -0.00009 0.00261 D5 0.00091 -0.00076 -0.00005 -0.00027 0.00171 D6 -0.04131 0.01681 -0.00018 0.00368 -0.00131 D7 -0.04512 0.10506 0.05087 -0.04876 0.10104 D8 -0.00565 0.05479 -0.01442 0.00417 -0.01395 D9 0.00000 -0.00252 0.00342 0.00007 0.00051 D10 -0.08529 0.18192 0.05486 -0.04727 0.10922 D11 -0.00054 -0.00982 -0.00608 0.00101 -0.00239 D12 -0.00968 0.00300 0.00465 0.00480 0.01671 D13 0.01176 -0.01336 -0.00847 -0.00631 -0.02117 A1 A2 A3 A4 A5 A1 0.25783 A2 0.11544 0.28400 A3 -0.04967 -0.01109 0.59077 A4 -0.00107 0.00000 -0.02505 0.26534 A5 -0.00461 -0.00481 0.02685 0.09220 0.26340 A6 0.00448 0.02312 0.14019 -0.02209 0.00606 A7 0.01934 0.00475 -0.20139 0.01215 0.00807 A8 -0.03907 -0.00428 0.18030 0.00114 -0.02332 A9 0.00746 -0.00703 -0.29170 0.00323 -0.03423 A10 -0.00210 -0.00258 -0.00698 -0.00402 0.00209 A11 0.00698 0.01958 -0.07353 -0.00408 -0.01039 A12 0.00082 0.00143 -0.00303 -0.00091 0.00030 A13 -0.00158 -0.00287 -0.01556 0.00076 0.00075 A14 0.00013 0.00043 0.00576 -0.00024 -0.00007 D1 -0.02425 -0.05685 -0.10390 -0.00267 0.00016 D2 0.03520 -0.03298 -0.10732 -0.00127 0.00048 D3 0.00224 0.00252 0.00107 -0.01336 -0.05115 D4 -0.00514 -0.00187 -0.00123 0.04938 0.01842 D5 0.00488 -0.01063 -0.03146 -0.00466 0.00399 D6 -0.00014 -0.00102 -0.00278 0.00000 0.00450 D7 0.00488 -0.03601 -0.15838 -0.01695 0.00600 D8 0.01556 -0.04433 -0.24446 0.00656 0.00410 D9 -0.00049 -0.00070 0.00136 -0.00028 0.00027 D10 0.01107 -0.02103 -0.32049 -0.00256 -0.01541 D11 0.00005 0.00095 0.00303 0.00103 0.00031 D12 -0.00267 0.00068 -0.01243 -0.00132 -0.00131 D13 0.00164 -0.00477 -0.02157 0.00215 0.00291 A6 A7 A8 A9 A10 A6 0.29821 A7 0.00642 8.83665 A8 -0.00211 -9.39022 9.97800 A9 0.00098 -0.65864 0.15880 0.00734 A10 -0.00097 -0.05039 0.02337 0.01249 0.19508 A11 -0.00264 -0.15467 -0.15774 -0.05898 -0.00582 A12 0.00042 -0.01715 -0.00776 -0.03301 -0.00655 A13 0.00080 0.01322 -0.06727 -0.08716 -0.00134 A14 -0.00063 -0.02448 -0.02002 -0.03715 -0.00228 D1 -0.00033 -0.04052 -0.17296 -0.12046 -0.00235 D2 0.00085 0.03411 -0.05220 0.10502 0.00033 D3 -0.00899 0.02411 0.05486 0.02362 -0.00700 D4 -0.00437 -0.02364 -0.01403 0.02181 -0.00695 D5 -0.02716 -0.00341 0.00019 -0.00269 0.00022 D6 -0.00110 -0.09614 0.11700 -0.07433 0.06663 D7 0.00341 -0.12930 -0.12648 -0.24367 -0.06519 D8 0.00389 0.28547 -0.32462 -0.04079 0.04768 D9 0.00009 -0.12617 0.15517 -0.01703 -0.00490 D10 0.00264 -0.24158 -0.03948 -0.20051 -0.02633 D11 -0.00029 -0.01795 0.02182 -0.00056 -0.02626 D12 0.00092 -0.04870 -0.03326 -0.17374 -0.00091 D13 0.00061 0.08674 0.08392 0.14063 0.00554 A11 A12 A13 A14 D1 A11 0.58132 A12 0.13532 0.29786 A13 -0.00976 0.00575 0.26260 A14 -0.01553 -0.02233 0.09036 0.26322 D1 -0.02528 -0.00167 -0.00116 0.00020 0.15246 D2 -0.03084 -0.00098 0.00325 -0.00177 0.10882 D3 0.00675 -0.00062 0.00197 0.00266 0.00155 D4 0.00426 -0.00050 -0.00275 -0.00254 -0.00083 D5 -0.00204 0.00025 -0.00020 -0.00079 0.01694 D6 0.04843 -0.00702 0.01166 0.00255 0.00025 D7 -0.38787 -0.00759 -0.02918 -0.04167 -0.05677 D8 -0.21803 -0.02758 0.03147 -0.04085 0.05720 D9 0.00029 0.01800 0.00018 0.00083 0.00016 D10 -0.20160 -0.04410 -0.01588 -0.05602 -0.03977 D11 0.03202 0.02723 -0.00391 0.00460 -0.00021 D12 -0.10344 0.00426 -0.02168 -0.05173 -0.00303 D13 -0.00095 0.00965 0.05508 0.01482 0.00531 D2 D3 D4 D5 D6 D2 0.22465 D3 -0.00410 0.15137 D4 -0.00272 -0.03127 0.13591 D5 0.03694 -0.01962 -0.01536 0.09908 D6 0.00080 -0.00023 -0.00194 0.00019 0.88634 D7 0.18391 -0.07747 -0.05544 -0.00554 -0.88253 D8 0.18522 -0.00902 0.00403 -0.00291 0.25347 D9 -0.00024 0.00067 -0.00333 -0.00096 0.22514 D10 0.11056 0.01251 0.00781 -0.00304 0.01586 D11 0.00004 -0.00040 -0.00020 -0.00176 0.00243 D12 0.00055 0.00226 -0.00070 0.00004 -0.00474 D13 0.01384 -0.00222 -0.00052 -0.00061 0.00184 D7 D8 D9 D10 D11 D7 1.29288 D8 0.17756 0.94737 D9 -0.21509 -0.13947 0.26496 D10 0.00463 0.42575 0.01283 0.37704 D11 0.00271 0.00003 0.00323 -0.05704 0.09906 D12 -0.02071 0.05027 -0.00254 -0.02554 -0.01569 D13 0.12682 0.13429 0.00127 0.23011 -0.01930 D12 D13 D12 0.14003 D13 -0.03662 0.15853 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 149.26807 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 18 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04748 0.00004 -0.00001 0.00012 0.00011 2.04760 B2 2.04739 -0.00003 0.00001 -0.00010 -0.00009 2.04730 B3 2.83880 0.00002 0.00002 0.00005 0.00007 2.83887 B4 2.49036 -0.00003 -0.00001 -0.00006 -0.00007 2.49029 B5 2.02317 0.00002 -0.00009 0.00015 0.00006 2.02323 B6 2.02987 -0.00001 0.00003 -0.00005 -0.00002 2.02985 B7 2.03285 0.00002 0.00000 0.00005 0.00005 2.03290 B8 5.70954 -0.00004 -0.00002 -0.00016 -0.00018 5.70936 B9 4.93757 0.00000 -0.00001 0.00003 0.00002 4.93759 B10 2.49035 -0.00002 -0.00002 -0.00004 -0.00006 2.49030 B11 2.02361 -0.00004 0.00002 -0.00013 -0.00011 2.02349 B12 2.83883 0.00002 0.00002 0.00005 0.00007 2.83889 B13 2.03284 0.00002 0.00000 0.00006 0.00006 2.03290 B14 2.04768 -0.00002 0.00001 -0.00005 -0.00005 2.04763 B15 2.04713 0.00005 -0.00001 0.00015 0.00014 2.04727 A1 1.88897 0.00000 -0.00001 -0.00002 -0.00003 1.88894 A2 1.93839 0.00000 -0.00001 -0.00002 -0.00003 1.93836 A3 2.13658 -0.00001 0.00000 -0.00001 -0.00002 2.13657 A4 2.12874 0.00001 0.00001 0.00001 0.00002 2.12876 A5 2.13210 0.00001 0.00000 0.00003 0.00003 2.13213 A6 2.03886 0.00000 0.00000 0.00000 0.00000 2.03886 A7 1.92777 -0.00003 0.00000 -0.00001 -0.00001 1.92777 A8 1.57240 -0.00002 0.00000 0.00000 0.00000 1.57240 A9 1.57233 -0.00004 0.00000 0.00000 -0.00001 1.57232 A10 1.37914 -0.00001 -0.00001 -0.00003 -0.00005 1.37909 A11 2.13671 0.00000 0.00000 -0.00001 -0.00001 2.13671 A12 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A13 1.94773 -0.00001 -0.00001 -0.00003 -0.00004 1.94770 A14 1.93842 -0.00001 -0.00001 -0.00004 -0.00005 1.93837 D1 2.14345 -0.00004 -0.00004 -0.00015 -0.00019 2.14326 D2 0.70454 0.00002 0.00002 0.00009 0.00012 0.70466 D3 -0.19263 0.00001 0.00001 0.00001 0.00002 -0.19261 D4 2.96847 -0.00003 -0.00002 -0.00010 -0.00012 2.96835 D5 2.95465 -0.00001 0.00000 -0.00004 -0.00004 2.95461 D6 1.14371 0.00000 0.00000 -0.00002 -0.00002 1.14369 D7 1.15277 -0.00002 0.00000 -0.00002 -0.00003 1.15274 D8 -0.97112 0.00000 -0.00001 -0.00001 -0.00002 -0.97114 D9 1.16891 0.00000 0.00000 0.00000 -0.00001 1.16890 D10 1.15270 -0.00002 0.00000 -0.00003 -0.00004 1.15267 D11 -1.79635 0.00000 0.00000 0.00002 0.00002 -1.79633 D12 -3.46945 -0.00002 -0.00002 -0.00006 -0.00008 -3.46953 D13 0.70474 0.00004 0.00003 0.00012 0.00015 0.70489 Item Value Threshold Pt 36 Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000192 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in energy= 7.050413D-10 Optimization completed. -- Optimized point # 36 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0835 -DE/DX = -0.0001 ! ! B2 1.0834 -DE/DX = 0.0 ! ! B3 1.5023 -DE/DX = 0.0002 ! ! B4 1.3178 -DE/DX = -0.0005 ! ! B5 1.0706 -DE/DX = -0.0003 ! ! B6 1.0741 -DE/DX = 0.0003 ! ! B7 1.0758 -DE/DX = 0.0001 ! ! B8 3.0213 -DE/DX = 0.0025 ! ! B9 2.6129 -DE/DX = 0.0187 ! ! B10 1.3178 -DE/DX = -0.0005 ! ! B11 1.0708 -DE/DX = -0.0005 ! ! B12 1.5023 -DE/DX = 0.0001 ! ! B13 1.0758 -DE/DX = 0.0002 ! ! B14 1.0836 -DE/DX = -0.0002 ! ! B15 1.0834 -DE/DX = 0.0001 ! ! A1 108.228 -DE/DX = -0.0003 ! ! A2 111.0596 -DE/DX = -0.0005 ! ! A3 122.4163 -DE/DX = -0.0081 ! ! A4 121.9692 -DE/DX = 0.0008 ! ! A5 122.1619 -DE/DX = -0.0014 ! ! A6 116.8182 -DE/DX = -0.0004 ! ! A7 110.4528 -DE/DX = -0.0074 ! ! A8 90.0918 -DE/DX = -0.0039 ! ! A9 90.0874 -DE/DX = -0.0069 ! ! A10 79.0163 -DE/DX = 0.0018 ! ! A11 122.4243 -DE/DX = -0.0076 ! ! A12 119.8864 -DE/DX = 0.0007 ! ! A13 111.5948 -DE/DX = 0.0004 ! ! A14 111.0606 -DE/DX = -0.0003 ! ! D1 122.7995 -DE/DX = 0.0003 ! ! D2 40.3741 -DE/DX = -0.0008 ! ! D3 -11.0357 -DE/DX = -0.0015 ! ! D4 170.0739 -DE/DX = 0.0047 ! ! D5 169.2867 -DE/DX = 0.0011 ! ! D6 65.5287 -DE/DX = -0.0015 ! ! D7 66.0473 -DE/DX = -0.0099 ! ! D8 -55.6421 -DE/DX = 0.0057 ! ! D9 66.9732 -DE/DX = 0.0006 ! ! D10 66.0429 -DE/DX = -0.0072 ! ! D11 -102.922 -DE/DX = -0.001 ! ! D12 -198.7895 -DE/DX = 0.0 ! ! D13 40.3872 -DE/DX = -0.0007 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.27592 NET REACTION COORDINATE UP TO THIS POINT = 3.59648 # 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 H 1 1.083952( 1) 3 3 H 1 1.083077( 2) 2 108.201( 16) 4 4 C 1 1.502651( 3) 3 111.016( 17) 2 122.678( 30) 0 5 5 C 4 1.317715( 4) 1 122.504( 18) 3 40.079( 31) 0 6 6 H 5 1.071425( 5) 4 121.954( 19) 1 -10.503( 32) 0 7 7 H 5 1.073914( 6) 4 122.151( 20) 1 170.439( 33) 0 8 8 H 4 1.075976( 7) 1 116.803( 21) 5 169.703( 34) 0 9 9 H 5 3.044842( 8) 4 109.909( 22) 1 65.574( 35) 0 10 10 C 5 2.631044( 9) 4 89.762( 23) 1 66.112( 36) 0 11 11 C 10 1.317796( 10) 5 89.758( 24) 4 -55.609( 37) 0 12 12 H 10 1.070334( 11) 5 78.799( 25) 4 67.097( 38) 0 13 13 C 11 1.502667( 12) 10 122.511( 26) 5 66.107( 39) 0 14 14 H 11 1.076014( 13) 10 119.886( 27) 5 -103.285( 40) 0 15 15 H 13 1.083420( 14) 11 111.528( 28) 10 -199.186( 41) 0 16 16 H 13 1.083837( 15) 11 111.010( 29) 10 40.081( 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 1 0 0.000000 0.000000 1.083952 3 1 0 1.028889 0.000000 -0.338293 4 6 0 -0.748492 1.180670 -0.551124 5 6 0 -0.586697 1.607411 -1.787283 6 1 0 0.202288 1.243384 -2.414131 7 1 0 -1.226964 2.351063 -2.223552 8 1 0 -1.553507 1.567825 0.048697 9 1 0 -1.578632 -0.498944 -3.749525 10 6 0 -1.639154 -0.630278 -2.685880 11 6 0 -0.739179 -1.317637 -2.011958 12 1 0 -2.484130 -0.180842 -2.206675 13 6 0 -0.694106 -1.334478 -0.510061 14 1 0 0.098508 -1.754052 -2.527351 15 1 0 -0.132022 -2.182962 -0.138667 16 1 0 -1.692913 -1.380993 -0.091821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083952 0.000000 3 H 1.083077 1.755389 0.000000 4 C 1.502651 2.151208 2.144380 0.000000 5 C 2.474341 3.342450 2.700641 1.317715 0.000000 6 H 2.723041 3.717997 2.557025 2.092537 1.071425 7 H 3.460798 4.239401 3.764382 2.096609 1.073914 8 H 2.207676 2.437871 3.045753 1.075976 2.075358 9 H 4.098776 5.109161 4.322571 3.706752 3.044842 10 C 3.209054 4.158810 3.609275 2.937685 2.631044 11 C 2.516054 3.444882 2.768283 2.894073 2.937624 12 H 3.327615 4.126963 3.983072 2.758079 2.640831 13 C 1.588326 2.191687 2.186104 2.516071 3.208979 14 H 3.077971 4.015956 2.955382 3.638059 3.509507 15 H 2.191342 2.505504 2.480502 3.444442 4.158316 16 H 2.186670 2.481036 3.062041 2.768575 3.609551 6 7 8 9 10 6 H 0.000000 7 H 1.818251 0.000000 8 H 3.041973 2.425533 0.000000 9 H 2.826776 3.251893 4.324195 0.000000 10 C 2.641091 3.045003 3.509545 1.073430 0.000000 11 C 2.758066 3.707029 3.638038 2.096206 1.317796 12 H 3.047671 2.826888 3.001766 1.817004 1.070334 13 C 3.327818 4.099171 3.078010 3.460438 2.474510 14 H 3.001368 4.324481 4.516641 2.425243 2.075444 15 H 4.126663 5.109112 4.015486 4.238737 3.342240 16 H 3.984001 4.323150 2.955454 3.764288 2.701037 11 12 13 14 15 11 C 0.000000 12 H 2.091667 0.000000 13 C 1.502667 2.722785 0.000000 14 H 1.076014 3.041026 2.207654 0.000000 15 H 2.150965 3.717197 1.083420 2.437810 0.000000 16 H 2.144889 2.557145 1.083837 3.046336 1.755486 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.2006 H2-C1-C4=111.5164 H3-C1-C4=111.0164 C1-C4-C5=122.5043 C4-C5-H6=121.9538 C4-C5-H7=122.1509 H6-C5-H7=115.8892 C1-C4-H8=116.8035 C5-C4-H8=119.8877 C4-C5-H9=109.9091 H6-C5-H9= 68.1498 H7-C5-H9= 91.3183 C4-C5-C10= 89.7622 H6-C5-C10= 78.801 H7-C5-C10=102.2224 H9-C5-C10= 20.1538 C5-C10-C11= 89.7575 C5-C10-H12= 78.7994 C11-C10-H12=121.9518 C10-C11-C13=122.5115 C10-C11-H14=119.8859 C13-C11-H14=116.7976 C11-C13-H15=111.5284 C11-C13-H16=111.0099 H15-C13-H16=108.1926 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 0.764984 1.223093 0.214113 2 1 0 1.239100 2.111163 -0.187755 3 1 0 0.816630 1.271671 1.294866 4 6 0 1.415448 -0.029827 -0.300717 5 6 0 1.280865 -1.195380 0.299072 6 1 0 0.840105 -1.285139 1.271505 7 1 0 1.618820 -2.111019 -0.148904 8 1 0 1.861585 0.021659 -1.278487 9 1 0 -1.619430 -2.110111 0.148663 10 6 0 -1.281260 -1.195054 -0.299182 11 6 0 -1.415451 -0.029399 0.300674 12 1 0 -0.840944 -1.284814 -1.270614 13 6 0 -0.764572 1.223409 -0.213949 14 1 0 -1.861575 0.022180 1.278488 15 1 0 -1.238123 2.111261 0.187632 16 1 0 -0.816257 1.272092 -1.295458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5853589 3.7407171 2.3568655 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 229.8864509908 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) = -231.671929861 A.U. after 13 cycles Convg = 0.2124D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000879736 -0.001384799 -0.001892202 2 1 0.000165861 -0.000122760 -0.000421261 3 1 0.000116131 -0.000058044 -0.000402645 4 6 0.000310332 0.002019295 0.001862523 5 6 0.006078931 0.014584238 0.006921166 6 1 -0.000245523 0.001186003 0.000494040 7 1 0.000966945 0.002238514 0.001230634 8 1 0.000419383 0.000196445 0.000408265 9 1 -0.000783575 -0.002432131 -0.001191760 10 6 -0.004997395 -0.015616936 -0.005836078 11 6 0.000086828 -0.002633808 -0.000843736 12 1 -0.000558778 -0.000603774 -0.000511156 13 6 -0.000559616 0.002769613 0.000054925 14 1 -0.000203472 -0.000547070 0.000211828 15 1 -0.000117661 0.000057815 0.000147619 16 1 0.000201346 0.000347400 -0.000232162 ------------------------------------------------------------------- Cartesian Forces: Max 0.015616936 RMS 0.003678528 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000421( 1) 3 H 1 0.000236( 2) 2 -0.000340( 16) 4 C 1 -0.000064( 3) 3 -0.000532( 17) 2 0.000239( 30) 0 5 C 4 -0.000645( 4) 1 -0.007806( 18) 3 -0.000758( 31) 0 6 H 5 -0.000873( 5) 4 0.000841( 19) 1 -0.001514( 32) 0 7 H 5 0.000474( 6) 4 -0.001349( 20) 1 0.004479( 33) 0 8 H 4 -0.000015( 7) 1 -0.000449( 21) 5 0.001046( 34) 0 9 H 5 0.002706( 8) 4 -0.004206( 22) 1 -0.001658( 35) 0 10 C 5 0.018654( 9) 4 -0.003971( 23) 1 -0.008026( 36) 0 11 C 10 -0.000740( 10) 5 -0.003964( 24) 4 0.005936( 37) 0 12 H 10 -0.000041( 11) 5 0.001863( 25) 4 0.000588( 38) 0 13 C 11 -0.000079( 12) 10 -0.007306( 26) 5 -0.005803( 39) 0 14 H 11 -0.000038( 13) 10 0.000642( 27) 5 -0.000940( 40) 0 15 H 13 -0.000056( 14) 11 0.000361( 28) 10 -0.000133( 41) 0 16 H 13 -0.000290( 15) 11 -0.000276( 29) 10 -0.000642( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018654109 RMS 0.004053475 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37851 B2 0.01760 0.37949 B3 -0.00902 0.01578 0.48385 B4 0.01919 -0.01352 0.08917 0.53122 B5 -0.00417 0.00495 -0.00479 0.01195 0.40457 B6 0.00260 -0.00301 0.00143 0.00527 -0.00013 B7 -0.00307 0.00293 0.00113 0.01630 -0.00159 B8 0.00232 -0.00326 0.01122 -0.02216 0.00388 B9 0.01602 -0.01163 -0.02611 0.05019 0.00611 B10 0.01547 -0.01200 0.01817 -0.05706 0.00838 B11 0.00867 -0.00671 0.01315 -0.02423 0.00293 B12 -0.01869 0.01563 -0.06950 0.02307 -0.00841 B13 -0.00479 0.00358 -0.00655 0.01325 -0.00186 B14 0.00856 -0.00702 0.00487 -0.01033 0.00361 B15 -0.01512 0.01555 -0.01633 0.02469 -0.00634 A1 -0.00179 0.02542 -0.03077 -0.02042 -0.00338 A2 -0.01793 0.02002 0.01060 -0.00976 0.00418 A3 0.05298 -0.04336 0.14550 0.07534 0.01765 A4 -0.00217 0.00325 -0.00359 0.03852 0.00115 A5 0.00012 0.00127 0.01041 0.03569 -0.02024 A6 -0.00193 0.00508 0.03985 -0.03678 -0.00424 A7 0.03381 -0.02749 0.06194 -0.20756 0.02402 A8 0.14843 -0.13143 0.15010 0.12963 0.08229 A9 0.17179 -0.15098 0.15928 -0.23751 0.08915 A10 0.00210 -0.00160 0.01425 -0.01746 0.00035 A11 0.04146 -0.03573 -0.00128 -0.09436 0.02141 A12 0.00255 -0.00230 0.00260 -0.00271 0.00191 A13 0.00017 -0.00093 0.01516 -0.00564 0.00168 A14 -0.00206 0.00228 0.00331 -0.00263 -0.00261 D1 0.01291 -0.00445 0.02427 -0.03375 0.00092 D2 -0.01157 0.00611 -0.01152 -0.02977 -0.01058 D3 -0.00005 0.00134 -0.01461 0.02464 0.01350 D4 0.00201 -0.00064 0.00810 -0.01161 -0.00703 D5 0.00038 -0.00037 -0.00250 0.01020 0.00250 D6 0.00005 0.00117 0.00199 -0.00609 -0.00090 D7 0.08113 -0.07709 0.16175 -0.06693 0.03578 D8 -0.01328 0.00809 0.04472 -0.05063 -0.01036 D9 -0.00065 0.00048 -0.00100 -0.00194 -0.00066 D10 0.08824 -0.07941 0.10071 -0.16300 0.05126 D11 -0.00028 -0.00055 0.00102 0.00000 -0.00091 D12 0.00548 -0.00514 0.03489 0.01050 0.00432 D13 -0.00790 0.00681 -0.01001 -0.00816 -0.00285 B6 B7 B8 B9 B10 B6 0.39396 B7 0.00141 0.38586 B8 -0.00194 -0.00140 0.12680 B9 0.00277 0.00909 -0.04947 0.21629 B10 0.00080 0.00904 -0.02676 0.06181 0.54799 B11 -0.00061 0.00551 -0.00124 -0.01161 -0.01750 B12 0.00122 -0.00729 0.01384 -0.02661 0.08476 B13 0.00043 -0.00387 -0.00187 0.01154 0.01850 B14 -0.00081 0.00340 -0.00420 -0.00179 -0.00658 B15 0.00244 -0.00472 0.00978 0.00944 0.02225 A1 -0.00128 -0.00092 -0.00036 -0.00404 -0.00081 A2 -0.00357 0.00540 -0.00065 -0.00491 0.00072 A3 0.00477 -0.00199 -0.01936 0.06692 -0.07669 A4 -0.01895 0.00384 -0.00237 -0.00798 -0.00388 A5 0.00277 -0.00257 -0.00219 -0.00797 -0.00634 A6 0.00108 0.00077 0.00152 -0.00177 0.00080 A7 -0.00711 0.02416 0.81423 -0.16184 -0.18305 A8 -0.01071 0.05815 -0.86478 0.59678 0.00549 A9 -0.01041 0.07957 -0.04934 0.46075 -0.07186 A10 0.00019 0.00209 -0.00056 0.03867 -0.03899 A11 -0.00157 0.02078 -0.02374 0.07338 0.12215 A12 -0.00040 0.00139 -0.00327 0.00062 0.03775 A13 -0.00115 -0.00009 -0.00247 -0.00799 -0.01033 A14 0.00066 -0.00096 -0.00404 -0.00614 -0.00484 D1 0.00202 0.00309 -0.00534 -0.01289 0.00775 D2 0.00210 -0.00387 0.00282 0.01463 0.00198 D3 0.00997 0.00047 0.00843 -0.04155 0.01509 D4 -0.00904 -0.00047 -0.00621 0.02372 -0.00280 D5 -0.00112 0.00626 -0.00046 -0.00093 -0.00011 D6 0.00086 0.00272 -0.02360 0.01381 0.05552 D7 -0.00679 0.03674 -0.00245 0.19962 -0.20677 D8 -0.00006 -0.00517 0.01135 -0.00950 -0.05676 D9 -0.00034 -0.00079 -0.00250 -0.00226 0.03421 D10 -0.01041 0.03988 -0.01157 0.18075 -0.03981 D11 0.00007 0.00007 0.00852 -0.00819 0.00131 D12 -0.00036 0.00300 -0.00544 -0.01005 -0.02864 D13 -0.00156 -0.00483 0.00764 0.02474 -0.00466 B11 B12 B13 B14 B15 B11 0.38471 B12 0.01852 0.48016 B13 0.00654 -0.00268 0.38365 B14 -0.00876 0.01276 0.00562 0.38676 B15 0.01468 -0.01690 -0.00672 0.01478 0.37108 A1 0.00538 0.01214 -0.00377 0.00286 -0.00514 A2 0.00303 0.00170 -0.00276 0.00085 0.00047 A3 -0.04920 0.00114 0.02734 -0.02252 0.05405 A4 0.00339 -0.00063 -0.00232 0.00067 -0.00168 A5 0.00085 0.00295 -0.00065 0.00018 -0.00126 A6 0.00110 -0.00153 -0.00065 -0.00007 0.00010 A7 -0.03164 0.08515 0.03811 -0.02027 0.03032 A8 -0.15541 0.09081 0.06476 -0.07407 0.19141 A9 -0.18179 0.24867 0.09911 -0.08826 0.21148 A10 -0.01601 0.01663 -0.00097 -0.00055 -0.00010 A11 -0.05115 0.11643 0.00328 -0.01073 0.04071 A12 0.00147 -0.03643 0.00301 -0.00012 -0.00152 A13 -0.00054 0.04452 -0.00235 0.00165 -0.01635 A14 0.00307 0.04529 0.00442 -0.01747 0.00036 D1 -0.00959 0.03917 0.00511 -0.00374 0.00652 D2 0.00742 0.02284 -0.00346 0.00421 -0.01069 D3 0.00105 -0.01329 -0.00121 -0.00012 -0.00023 D4 0.00024 0.00609 -0.00032 -0.00009 0.00261 D5 0.00091 -0.00076 -0.00005 -0.00027 0.00171 D6 -0.04131 0.01681 -0.00018 0.00368 -0.00131 D7 -0.04512 0.10506 0.05087 -0.04876 0.10104 D8 -0.00565 0.05479 -0.01442 0.00417 -0.01395 D9 0.00000 -0.00252 0.00342 0.00007 0.00051 D10 -0.08529 0.18192 0.05486 -0.04727 0.10922 D11 -0.00054 -0.00982 -0.00608 0.00101 -0.00239 D12 -0.00968 0.00300 0.00465 0.00480 0.01671 D13 0.01176 -0.01336 -0.00847 -0.00631 -0.02117 A1 A2 A3 A4 A5 A1 0.25783 A2 0.11544 0.28400 A3 -0.04967 -0.01109 0.59077 A4 -0.00107 0.00000 -0.02505 0.26534 A5 -0.00461 -0.00481 0.02685 0.09220 0.26340 A6 0.00448 0.02312 0.14019 -0.02209 0.00606 A7 0.01934 0.00475 -0.20139 0.01215 0.00807 A8 -0.03907 -0.00428 0.18030 0.00114 -0.02332 A9 0.00746 -0.00703 -0.29170 0.00323 -0.03423 A10 -0.00210 -0.00258 -0.00698 -0.00402 0.00209 A11 0.00698 0.01958 -0.07353 -0.00408 -0.01039 A12 0.00082 0.00143 -0.00303 -0.00091 0.00030 A13 -0.00158 -0.00287 -0.01556 0.00076 0.00075 A14 0.00013 0.00043 0.00576 -0.00024 -0.00007 D1 -0.02425 -0.05685 -0.10390 -0.00267 0.00016 D2 0.03520 -0.03298 -0.10732 -0.00127 0.00048 D3 0.00224 0.00252 0.00107 -0.01336 -0.05115 D4 -0.00514 -0.00187 -0.00123 0.04938 0.01842 D5 0.00488 -0.01063 -0.03146 -0.00466 0.00399 D6 -0.00014 -0.00102 -0.00278 0.00000 0.00450 D7 0.00488 -0.03601 -0.15838 -0.01695 0.00600 D8 0.01556 -0.04433 -0.24446 0.00656 0.00410 D9 -0.00049 -0.00070 0.00136 -0.00028 0.00027 D10 0.01107 -0.02103 -0.32049 -0.00256 -0.01541 D11 0.00005 0.00095 0.00303 0.00103 0.00031 D12 -0.00267 0.00068 -0.01243 -0.00132 -0.00131 D13 0.00164 -0.00477 -0.02157 0.00215 0.00291 A6 A7 A8 A9 A10 A6 0.29821 A7 0.00642 8.83665 A8 -0.00211 -9.39022 9.97800 A9 0.00098 -0.65864 0.15880 0.00734 A10 -0.00097 -0.05039 0.02337 0.01249 0.19508 A11 -0.00264 -0.15467 -0.15774 -0.05898 -0.00582 A12 0.00042 -0.01715 -0.00776 -0.03301 -0.00655 A13 0.00080 0.01322 -0.06727 -0.08716 -0.00134 A14 -0.00063 -0.02448 -0.02002 -0.03715 -0.00228 D1 -0.00033 -0.04052 -0.17296 -0.12046 -0.00235 D2 0.00085 0.03411 -0.05220 0.10502 0.00033 D3 -0.00899 0.02411 0.05486 0.02362 -0.00700 D4 -0.00437 -0.02364 -0.01403 0.02181 -0.00695 D5 -0.02716 -0.00341 0.00019 -0.00269 0.00022 D6 -0.00110 -0.09614 0.11700 -0.07433 0.06663 D7 0.00341 -0.12930 -0.12648 -0.24367 -0.06519 D8 0.00389 0.28547 -0.32462 -0.04079 0.04768 D9 0.00009 -0.12617 0.15517 -0.01703 -0.00490 D10 0.00264 -0.24158 -0.03948 -0.20051 -0.02633 D11 -0.00029 -0.01795 0.02182 -0.00056 -0.02626 D12 0.00092 -0.04870 -0.03326 -0.17374 -0.00091 D13 0.00061 0.08674 0.08392 0.14063 0.00554 A11 A12 A13 A14 D1 A11 0.58132 A12 0.13532 0.29786 A13 -0.00976 0.00575 0.26260 A14 -0.01553 -0.02233 0.09036 0.26322 D1 -0.02528 -0.00167 -0.00116 0.00020 0.15246 D2 -0.03084 -0.00098 0.00325 -0.00177 0.10882 D3 0.00675 -0.00062 0.00197 0.00266 0.00155 D4 0.00426 -0.00050 -0.00275 -0.00254 -0.00083 D5 -0.00204 0.00025 -0.00020 -0.00079 0.01694 D6 0.04843 -0.00702 0.01166 0.00255 0.00025 D7 -0.38787 -0.00759 -0.02918 -0.04167 -0.05677 D8 -0.21803 -0.02758 0.03147 -0.04085 0.05720 D9 0.00029 0.01800 0.00018 0.00083 0.00016 D10 -0.20160 -0.04410 -0.01588 -0.05602 -0.03977 D11 0.03202 0.02723 -0.00391 0.00460 -0.00021 D12 -0.10344 0.00426 -0.02168 -0.05173 -0.00303 D13 -0.00095 0.00965 0.05508 0.01482 0.00531 D2 D3 D4 D5 D6 D2 0.22465 D3 -0.00410 0.15137 D4 -0.00272 -0.03127 0.13591 D5 0.03694 -0.01962 -0.01536 0.09908 D6 0.00080 -0.00023 -0.00194 0.00019 0.88634 D7 0.18391 -0.07747 -0.05544 -0.00554 -0.88253 D8 0.18522 -0.00902 0.00403 -0.00291 0.25347 D9 -0.00024 0.00067 -0.00333 -0.00096 0.22514 D10 0.11056 0.01251 0.00781 -0.00304 0.01586 D11 0.00004 -0.00040 -0.00020 -0.00176 0.00243 D12 0.00055 0.00226 -0.00070 0.00004 -0.00474 D13 0.01384 -0.00222 -0.00052 -0.00061 0.00184 D7 D8 D9 D10 D11 D7 1.29288 D8 0.17756 0.94737 D9 -0.21509 -0.13947 0.26496 D10 0.00463 0.42575 0.01283 0.37704 D11 0.00271 0.00003 0.00323 -0.05704 0.09906 D12 -0.02071 0.05027 -0.00254 -0.02554 -0.01569 D13 0.12682 0.13429 0.00127 0.23011 -0.01930 D12 D13 D12 0.14003 D13 -0.03662 0.15853 ANGLE THETA= 145.96804 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 16 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04837 -0.00030 0.00000 -0.00076 -0.00076 2.04761 B2 2.04672 0.00028 0.00000 0.00067 0.00067 2.04739 B3 2.83960 -0.00003 0.00000 -0.00013 -0.00013 2.83947 B4 2.49012 0.00001 0.00000 0.00010 0.00010 2.49023 B5 2.02470 -0.00059 0.00000 -0.00110 -0.00110 2.02360 B6 2.02940 0.00018 0.00000 0.00034 0.00034 2.02974 B7 2.03330 -0.00016 0.00000 -0.00038 -0.00038 2.03292 B8 5.75392 0.00032 0.00000 0.00075 0.00075 5.75467 B9 4.97195 0.00006 0.00000 -0.00009 -0.00009 4.97186 B10 2.49027 -0.00014 0.00000 -0.00004 -0.00004 2.49023 B11 2.02264 0.00044 0.00000 0.00096 0.00096 2.02360 B12 2.83963 -0.00003 0.00000 -0.00011 -0.00011 2.83951 B13 2.03337 -0.00019 0.00000 -0.00045 -0.00045 2.03292 B14 2.04737 0.00015 0.00000 0.00038 0.00038 2.04775 B15 2.04816 -0.00037 0.00000 -0.00092 -0.00092 2.04723 A1 1.88846 0.00000 0.00000 0.00009 0.00009 1.88854 A2 1.93760 -0.00002 0.00000 0.00004 0.00004 1.93764 A3 2.13810 0.00000 0.00000 -0.00002 -0.00002 2.13808 A4 2.12850 0.00003 0.00000 0.00005 0.00005 2.12855 A5 2.13193 -0.00001 0.00000 -0.00010 -0.00010 2.13184 A6 2.03861 -0.00002 0.00000 -0.00005 -0.00005 2.03855 A7 1.91828 0.00053 0.00000 0.00026 0.00026 1.91854 A8 1.56665 -0.00006 0.00000 0.00007 0.00007 1.56671 A9 1.56656 0.00020 0.00000 0.00010 0.00010 1.56666 A10 1.37531 0.00006 0.00000 0.00022 0.00022 1.37552 A11 2.13823 -0.00007 0.00000 -0.00005 -0.00005 2.13817 A12 2.09240 0.00002 0.00000 0.00003 0.00003 2.09243 A13 1.94654 0.00001 0.00000 0.00010 0.00010 1.94664 A14 1.93749 0.00002 0.00000 0.00014 0.00014 1.93762 D1 2.14114 0.00001 0.00000 0.00039 0.00039 2.14153 D2 0.69951 -0.00002 0.00000 -0.00023 -0.00023 0.69927 D3 -0.18331 -0.00006 0.00000 -0.00025 -0.00025 -0.18356 D4 2.97472 0.00001 0.00000 0.00019 0.00019 2.97491 D5 2.96187 -0.00001 0.00000 -0.00004 -0.00004 2.96183 D6 1.14448 0.00001 0.00000 0.00003 0.00003 1.14451 D7 1.15388 0.00009 0.00000 0.00002 0.00002 1.15390 D8 -0.97056 -0.00003 0.00000 -0.00001 -0.00001 -0.97057 D9 1.17106 0.00003 0.00000 0.00007 0.00007 1.17113 D10 1.15378 0.00008 0.00000 0.00006 0.00006 1.15384 D11 -1.80266 0.00003 0.00000 0.00008 0.00008 -1.80258 D12 -3.47646 -0.00001 0.00000 0.00018 0.00018 -3.47628 D13 0.69955 0.00002 0.00000 -0.00018 -0.00018 0.69936 Item Value Threshold Pt 37 Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.001103 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in energy=-7.698053D-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 H 1 1.083549( 1) 3 3 H 1 1.083433( 2) 2 108.206( 16) 4 4 C 1 1.502584( 3) 3 111.019( 17) 2 122.701( 30) 0 5 5 C 4 1.317771( 4) 1 122.503( 18) 3 40.065( 31) 0 6 6 H 5 1.070842( 5) 4 121.957( 19) 1 -10.517( 32) 0 7 7 H 5 1.074095( 6) 4 122.145( 20) 1 170.450( 33) 0 8 8 H 4 1.075777( 7) 1 116.801( 21) 5 169.701( 34) 0 9 9 H 5 3.045241( 8) 4 109.924( 22) 1 65.576( 35) 0 10 10 C 5 2.630997( 9) 4 89.766( 23) 1 66.114( 36) 0 11 11 C 10 1.317773( 10) 5 89.763( 24) 4 -55.609( 37) 0 12 12 H 10 1.070844( 11) 5 78.812( 25) 4 67.101( 38) 0 13 13 C 11 1.502607( 12) 10 122.508( 26) 5 66.110( 39) 0 14 14 H 11 1.075773( 13) 10 119.887( 27) 5 -103.280( 40) 0 15 15 H 13 1.083621( 14) 11 111.534( 28) 10 -199.176( 41) 0 16 16 H 13 1.083349( 15) 11 111.018( 29) 10 40.071( 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 1 0 0.000000 0.000000 1.083549 3 1 0 1.029198 0.000000 -0.338493 4 6 0 -0.748700 1.180302 -0.551446 5 6 0 -0.586891 1.606778 -1.787754 6 1 0 0.201920 1.243169 -2.414067 7 1 0 -1.227347 2.350424 -2.224200 8 1 0 -1.553716 1.567281 0.048131 9 1 0 -1.578174 -0.500093 -3.750392 10 6 0 -1.638764 -0.631268 -2.686008 11 6 0 -0.738777 -1.318404 -2.011921 12 1 0 -2.484435 -0.181849 -2.206873 13 6 0 -0.693957 -1.335048 -0.510076 14 1 0 0.098879 -1.754626 -2.527024 15 1 0 -0.131559 -2.183421 -0.138313 16 1 0 -1.692328 -1.381470 -0.092049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083549 0.000000 3 H 1.083433 1.755407 0.000000 4 C 1.502584 2.151017 2.144618 0.000000 5 C 2.474316 3.342238 2.700710 1.317771 0.000000 6 H 2.722859 3.717467 2.556925 2.092125 1.070842 7 H 3.460916 4.239349 3.764622 2.096758 1.074095 8 H 2.207424 2.437723 3.045865 1.075777 2.075278 9 H 4.099532 5.109571 4.323139 3.707426 3.045241 10 C 3.209157 4.158559 3.609342 2.937747 2.630997 11 C 2.516308 3.444694 2.768445 2.894239 2.937687 12 H 3.328029 4.127029 3.983658 2.758382 2.641121 13 C 1.588744 2.191705 2.186563 2.516287 3.209091 14 H 3.078042 4.015561 2.955313 3.638008 3.509392 15 H 2.191749 2.505510 2.480878 3.444731 4.158555 16 H 2.186528 2.480820 3.062009 2.768421 3.609297 6 7 8 9 10 6 H 0.000000 7 H 1.817929 0.000000 8 H 3.041335 2.425555 0.000000 9 H 2.827271 3.252351 4.324743 0.000000 10 C 2.641133 3.045163 3.509468 1.074147 0.000000 11 C 2.758313 3.707299 3.638010 2.096784 1.317773 12 H 3.047968 2.827186 3.001789 1.817977 1.070844 13 C 3.327910 4.099443 3.078034 3.461017 2.474399 14 H 3.001692 4.324583 4.516366 2.425487 2.075238 15 H 4.126958 5.109542 4.015601 4.239505 3.342393 16 H 3.983550 4.323113 2.955333 3.764748 2.700795 11 12 13 14 15 11 C 0.000000 12 H 2.092149 0.000000 13 C 1.502607 2.723014 0.000000 14 H 1.075773 3.041322 2.207423 0.000000 15 H 2.151133 3.717695 1.083621 2.437808 0.000000 16 H 2.144562 2.557148 1.083349 3.045779 1.755353 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.2055 H2-C1-C4=111.5306 H3-C1-C4=111.0187 C1-C4-C5=122.5032 C4-C5-H6=121.9569 C4-C5-H7=122.1454 H6-C5-H7=115.8911 C1-C4-H8=116.8006 C5-C4-H8=119.8913 C4-C5-H9=109.924 H6-C5-H9= 68.1556 H7-C5-H9= 91.3193 C4-C5-C10= 89.7661 H6-C5-C10= 78.8124 H7-C5-C10=102.2292 H9-C5-C10= 20.1648 C5-C10-C11= 89.7632 C5-C10-H12= 78.8118 C11-C10-H12=121.9589 C10-C11-C13=122.5084 C10-C11-H14=119.8874 C13-C11-H14=116.799 C11-C13-H15=111.534 C11-C13-H16=111.0177 H15-C13-H16=108.2015 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 1.223141 0.214057 2 1 0 1.238936 2.111004 -0.187598 3 1 0 0.816635 1.271665 1.295179 4 6 0 1.415526 -0.029764 -0.300752 5 6 0 1.280869 -1.195343 0.299091 6 1 0 0.840572 -1.285034 1.271097 7 1 0 1.619003 -2.111097 -0.148949 8 1 0 1.861517 0.021721 -1.278370 9 1 0 -1.619667 -2.110698 0.149060 10 6 0 -1.281226 -1.195046 -0.299081 11 6 0 -1.415529 -0.029392 0.300704 12 1 0 -0.840939 -1.284960 -1.271073 13 6 0 -0.764804 1.223369 -0.214052 14 1 0 -1.861506 0.022206 1.278318 15 1 0 -1.238319 2.111445 0.187618 16 1 0 -0.816286 1.271957 -1.295086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5853176 3.7403486 2.3566964 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 229.8800403150 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) = -231.671930976 A.U. after 9 cycles Convg = 0.2359D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000674041 -0.001534106 -0.002303448 2 1 0.000161417 -0.000114611 -0.000149276 3 1 -0.000119881 -0.000053445 -0.000318482 4 6 0.000406627 0.001989821 0.001731222 5 6 0.005688626 0.014821878 0.007183576 6 1 0.000068800 0.001023045 0.000231320 7 1 0.001033531 0.002138209 0.001282989 8 1 0.000309100 0.000255357 0.000484151 9 1 -0.000811039 -0.002484146 -0.000659030 10 6 -0.005302858 -0.015395961 -0.006210942 11 6 -0.000014527 -0.002565877 -0.000749501 12 1 -0.000242858 -0.000759665 -0.000686256 13 6 -0.000131935 0.002807945 0.000048736 14 1 -0.000069761 -0.000615322 0.000126855 15 1 -0.000192033 0.000168129 0.000093708 16 1 -0.000109168 0.000318750 -0.000105622 ------------------------------------------------------------------- Cartesian Forces: Max 0.015395961 RMS 0.003695730 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000149( 1) 3 H 1 -0.000014( 2) 2 -0.000331( 16) 4 C 1 0.000005( 3) 3 -0.000524( 17) 2 0.000223( 30) 0 5 C 4 -0.000707( 4) 1 -0.007905( 18) 3 -0.000745( 31) 0 6 H 5 -0.000432( 5) 4 0.000838( 19) 1 -0.001484( 32) 0 7 H 5 0.000343( 6) 4 -0.001360( 20) 1 0.004455( 33) 0 8 H 4 0.000130( 7) 1 -0.000433( 21) 5 0.001047( 34) 0 9 H 5 0.002407( 8) 4 -0.006768( 22) 1 -0.001571( 35) 0 10 C 5 0.018625( 9) 4 -0.001968( 23) 1 -0.008406( 36) 0 11 C 10 -0.000712( 10) 5 -0.004579( 24) 4 0.005973( 37) 0 12 H 10 -0.000434( 11) 5 0.001843( 25) 4 0.000593( 38) 0 13 C 11 -0.000013( 12) 10 -0.007411( 26) 5 -0.006065( 39) 0 14 H 11 0.000134( 13) 10 0.000636( 27) 5 -0.000939( 40) 0 15 H 13 -0.000199( 14) 11 0.000350( 28) 10 -0.000135( 41) 0 16 H 13 0.000046( 15) 11 -0.000283( 29) 10 -0.000615( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018624894 RMS 0.004141634 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) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38349 B2 0.01217 0.38523 B3 0.00953 -0.00088 0.47976 B4 -0.00766 0.01045 0.09791 0.51438 B5 -0.00773 0.00646 0.03119 -0.04201 0.37396 B6 0.00331 -0.00315 -0.00908 0.02098 0.00822 B7 -0.00056 0.00016 0.01116 0.00175 -0.00385 B8 -0.00192 0.00160 -0.00976 0.00840 0.01042 B9 0.00783 -0.00428 -0.02422 0.04621 -0.00983 B10 -0.00907 0.00960 0.03275 -0.08224 -0.04538 B11 0.00226 0.00042 -0.01406 0.01526 0.00978 B12 0.00414 -0.00482 -0.07590 0.03586 0.03680 B13 -0.00157 0.00008 0.00518 -0.00371 -0.00397 B14 0.00313 -0.00168 -0.00350 0.00132 -0.00048 B15 -0.00739 0.00746 0.00581 -0.00710 -0.00742 A1 0.00474 0.01961 -0.03337 -0.01563 0.01006 A2 -0.01421 0.01670 0.00933 -0.00733 0.01170 A3 -0.00098 0.00473 0.16514 0.03840 -0.09221 A4 0.00063 0.00079 -0.00527 0.04142 0.00729 A5 0.00152 0.00007 0.00889 0.03816 -0.01670 A6 -0.00156 0.00469 0.04098 -0.03839 -0.00432 A7 0.00740 0.00544 -0.12326 0.06377 0.10142 A8 -0.04226 0.02971 0.40209 -0.27212 -0.42886 A9 -0.04550 0.04346 0.22181 -0.36164 -0.34207 A10 -0.00015 0.00047 0.01382 -0.01714 -0.00339 A11 -0.01245 0.01233 0.01787 -0.13056 -0.08802 A12 -0.00020 0.00015 0.00353 -0.00448 -0.00363 A13 0.00105 -0.00167 0.01393 -0.00368 0.00409 A14 -0.00160 0.00189 0.00256 -0.00147 -0.00128 D1 0.00450 0.00305 0.02730 -0.03946 -0.01619 D2 -0.00280 -0.00170 -0.01490 -0.02348 0.00741 D3 0.00067 0.00059 -0.01264 0.02181 0.01346 D4 0.00185 -0.00042 0.00636 -0.00905 -0.00613 D5 -0.00064 0.00053 -0.00189 0.00915 0.00025 D6 0.00220 -0.00106 0.00763 -0.01416 -0.00086 D7 -0.02559 0.01870 0.18643 -0.11892 -0.17194 D8 0.00208 -0.00563 0.03981 -0.04112 0.02045 D9 -0.00108 0.00084 -0.00040 -0.00289 -0.00183 D10 -0.01785 0.01538 0.13421 -0.22801 -0.16128 D11 0.00105 -0.00173 0.00046 0.00103 0.00186 D12 -0.00129 0.00085 0.03819 0.00463 -0.01002 D13 0.00485 -0.00457 -0.01434 0.00012 0.02291 B6 B7 B8 B9 B10 B6 0.39170 B7 0.00190 0.38712 B8 -0.00349 -0.00348 0.13003 B9 0.00743 0.00466 -0.04020 0.21541 B10 0.01635 -0.00432 0.00164 0.05525 0.51543 B11 -0.00213 0.00232 0.00397 0.00040 0.01890 B12 -0.01196 0.00508 -0.01209 -0.02368 0.10469 B13 0.00084 -0.00225 -0.00463 0.00636 0.00302 B14 0.00054 0.00055 0.00126 0.00189 0.00300 B15 0.00235 -0.00077 0.00274 -0.00033 -0.00620 A1 -0.00519 0.00262 -0.00783 -0.00286 0.00599 A2 -0.00576 0.00741 -0.00488 -0.00433 0.00430 A3 0.03672 -0.03125 0.04221 0.05800 -0.13033 A4 -0.02072 0.00536 -0.00561 -0.00723 -0.00015 A5 0.00175 -0.00180 -0.00387 -0.00729 -0.00349 A6 0.00108 0.00096 0.00118 -0.00226 -0.00065 A7 -0.02652 0.01170 0.83047 -0.08001 0.07276 A8 0.13505 -0.04700 -0.63418 0.48446 -0.44837 A9 0.11528 -0.03811 0.19740 0.43214 -0.26383 A10 0.00130 0.00089 0.00192 0.03885 -0.03942 A11 0.03027 -0.00845 0.03773 0.06468 0.06926 A12 0.00122 -0.00010 -0.00014 0.00020 0.03514 A13 -0.00184 0.00039 -0.00354 -0.00744 -0.00813 A14 0.00028 -0.00070 -0.00462 -0.00581 -0.00355 D1 0.00699 -0.00148 0.00426 -0.01426 -0.00056 D2 -0.00313 0.00089 -0.00720 0.01617 0.01098 D3 0.00995 0.00083 0.00777 -0.04242 0.01257 D4 -0.00927 -0.00054 -0.00616 0.02449 -0.00035 D5 -0.00047 0.00570 0.00072 -0.00120 -0.00147 D6 0.00074 0.00382 -0.02559 0.01132 0.04835 D7 0.05385 -0.02100 0.11831 0.18824 -0.29232 D8 -0.00903 0.00315 -0.00612 -0.00726 -0.04248 D9 -0.00001 -0.00103 -0.00198 -0.00252 0.03314 D10 0.05150 -0.01761 0.10912 0.16547 -0.13784 D11 -0.00073 0.00079 0.00699 -0.00794 0.00274 D12 0.00380 -0.00068 0.00234 -0.01154 -0.03658 D13 -0.00905 0.00208 -0.00689 0.02671 0.00758 B11 B12 B13 B14 B15 B11 0.39278 B12 -0.01503 0.47057 B13 0.00237 0.01175 0.38574 B14 -0.00124 0.00269 0.00215 0.39076 B15 0.00445 0.01024 -0.00174 0.00744 0.38247 A1 -0.00425 0.00844 0.00035 0.00011 0.00255 A2 -0.00244 -0.00015 -0.00041 -0.00075 0.00487 A3 0.03027 0.02945 -0.00674 0.00054 -0.00964 A4 -0.00076 -0.00292 -0.00055 -0.00042 0.00156 A5 -0.00126 0.00095 0.00023 -0.00026 0.00030 A6 0.00060 -0.00015 -0.00041 -0.00044 0.00066 A7 -0.00170 -0.14442 0.02065 0.02258 -0.01850 A8 0.13381 0.41898 -0.05494 -0.02213 -0.01715 A9 0.13745 0.34195 -0.03819 0.00731 -0.04652 A10 -0.01275 0.01624 -0.00240 0.00061 -0.00287 A11 0.02821 0.14412 -0.03077 0.01239 -0.02296 A12 0.00552 -0.03509 0.00127 0.00107 -0.00478 A13 -0.00188 0.04291 -0.00180 0.00142 -0.01539 A14 0.00235 0.04434 0.00471 -0.01758 0.00086 D1 0.00280 0.04354 -0.00021 -0.00014 -0.00341 D2 -0.00551 0.01800 0.00208 0.00049 -0.00035 D3 0.00009 -0.01087 -0.00075 -0.00079 0.00082 D4 0.00039 0.00393 -0.00043 0.00027 0.00227 D5 0.00243 0.00008 -0.00070 0.00013 0.00053 D6 -0.04418 0.02371 0.00121 0.00172 0.00180 D7 0.11140 0.14334 -0.01659 -0.00085 -0.02622 D8 -0.02823 0.04757 -0.00472 -0.00250 0.00424 D9 0.00065 -0.00173 0.00315 0.00018 0.00004 D10 0.07072 0.23117 -0.01216 -0.00108 -0.01648 D11 -0.00251 -0.01061 -0.00523 0.00046 -0.00082 D12 0.00033 0.00759 0.00037 0.00756 0.00879 D13 -0.00701 -0.01967 -0.00042 -0.01182 -0.00608 A1 A2 A3 A4 A5 A1 0.25649 A2 0.11475 0.28365 A3 -0.03927 -0.00578 0.51025 A4 -0.00185 -0.00041 -0.01889 0.26491 A5 -0.00526 -0.00516 0.03199 0.09188 0.26317 A6 0.00487 0.02334 0.13696 -0.02192 0.00614 A7 -0.04719 -0.03291 0.34640 -0.01703 -0.00739 A8 0.06481 0.05219 -0.65456 0.05309 0.01169 A9 0.04325 0.01092 -0.56600 0.02532 -0.01506 A10 -0.00213 -0.00262 -0.00657 -0.00397 0.00219 A11 0.01720 0.02478 -0.15255 0.00200 -0.00530 A12 0.00132 0.00169 -0.00689 -0.00061 0.00056 A13 -0.00208 -0.00314 -0.01149 0.00051 0.00058 A14 -0.00017 0.00027 0.00818 -0.00039 -0.00017 D1 -0.02264 -0.05603 -0.11636 -0.00171 0.00096 D2 0.03344 -0.03388 -0.09365 -0.00230 -0.00037 D3 0.00292 0.00291 -0.00459 -0.01307 -0.05101 D4 -0.00577 -0.00223 0.00396 0.04911 0.01827 D5 0.00517 -0.01048 -0.03370 -0.00450 0.00411 D6 0.00181 0.00010 -0.01894 0.00081 0.00489 D7 0.02024 -0.02844 -0.27491 -0.00710 0.01486 D8 0.01285 -0.04570 -0.22358 0.00492 0.00270 D9 -0.00024 -0.00056 -0.00062 -0.00015 0.00035 D10 0.02964 -0.01166 -0.46336 0.00871 -0.00578 D11 -0.00024 0.00081 0.00524 0.00086 0.00018 D12 -0.00105 0.00151 -0.02506 -0.00041 -0.00058 D13 -0.00071 -0.00596 -0.00346 0.00075 0.00172 A6 A7 A8 A9 A10 A6 0.29824 A7 0.00409 8.87342 A8 -0.01284 -7.23768 4.62764 A9 -0.01211 1.52750 -2.98511 -0.89985 A10 -0.00111 -0.02903 0.00498 0.01594 0.19523 A11 -0.00587 0.39201 -0.98553 -0.32738 -0.00536 A12 0.00025 0.01068 -0.04926 -0.04604 -0.00652 A13 0.00085 0.00317 -0.04161 -0.07181 -0.00125 A14 -0.00060 -0.02990 -0.00528 -0.02797 -0.00222 D1 -0.00083 0.04485 -0.30270 -0.16284 -0.00228 D2 0.00137 -0.05515 0.08604 0.15191 0.00028 D3 -0.00894 0.01947 0.03661 0.00067 -0.00724 D4 -0.00439 -0.02421 0.00721 0.04242 -0.00675 D5 -0.02722 0.00727 -0.01876 -0.01070 0.00020 D6 -0.00095 -0.11031 0.06577 -0.13993 0.06592 D7 -0.00304 0.93722 -1.59125 -0.61736 -0.06284 D8 0.00481 0.13038 -0.09592 0.02922 0.04749 D9 0.00007 -0.12129 0.14268 -0.02451 -0.00494 D10 -0.00374 0.82935 -1.61352 -0.67877 -0.02497 D11 -0.00021 -0.03159 0.04346 0.00712 -0.02626 D12 0.00052 0.02102 -0.14900 -0.21811 -0.00095 D13 0.00138 -0.04237 0.27723 0.20183 0.00541 A11 A12 A13 A14 D1 A11 0.50380 A12 0.13153 0.29768 A13 -0.00572 0.00595 0.26248 A14 -0.01313 -0.02220 0.09029 0.26318 D1 -0.03751 -0.00227 -0.00053 0.00058 0.15053 D2 -0.01741 -0.00032 0.00257 -0.00217 0.11093 D3 0.00110 -0.00091 0.00206 0.00271 0.00066 D4 0.00943 -0.00024 -0.00285 -0.00259 -0.00002 D5 -0.00425 0.00015 -0.00011 -0.00073 0.01659 D6 0.03228 -0.00784 0.01190 0.00267 -0.00227 D7 -0.50156 -0.01307 -0.02201 -0.03736 -0.07475 D8 -0.19757 -0.02658 0.03035 -0.04151 0.06043 D9 -0.00168 0.01790 0.00024 0.00086 -0.00014 D10 -0.34155 -0.05091 -0.00819 -0.05144 -0.06186 D11 0.03420 0.02734 -0.00401 0.00454 0.00013 D12 -0.11587 0.00365 -0.02112 -0.05140 -0.00499 D13 0.01680 0.01052 0.05414 0.01426 0.00811 D2 D3 D4 D5 D6 D2 0.22233 D3 -0.00318 0.15146 D4 -0.00357 -0.03130 0.13589 D5 0.03731 -0.01972 -0.01526 0.09902 D6 0.00342 0.00006 -0.00205 -0.00011 0.88719 D7 0.20397 -0.08880 -0.04542 -0.00911 -0.91493 D8 0.18166 -0.00740 0.00256 -0.00231 0.25809 D9 0.00009 0.00063 -0.00328 -0.00101 0.22502 D10 0.13492 0.00133 0.01793 -0.00713 -0.01607 D11 -0.00034 -0.00026 -0.00033 -0.00170 0.00282 D12 0.00268 0.00156 -0.00003 -0.00029 -0.00674 D13 0.01076 -0.00088 -0.00174 -0.00010 0.00567 D7 D8 D9 D10 D11 D7 1.14415 D8 0.20682 0.94200 D9 -0.21858 -0.13893 0.26493 D10 -0.19492 0.46245 0.00909 0.12616 D11 0.00603 -0.00055 0.00328 -0.05307 0.09900 D12 -0.04016 0.05360 -0.00282 -0.04836 -0.01535 D13 0.15261 0.12961 0.00173 0.26210 -0.01980 D12 D13 D12 0.13812 D13 -0.03376 0.15447 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 149.17335 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 1 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04761 0.00011 0.00019 0.00000 0.00020 2.04781 B2 2.04739 -0.00009 -0.00017 0.00004 -0.00013 2.04727 B3 2.83947 0.00006 0.00003 0.00016 0.00019 2.83967 B4 2.49023 -0.00008 -0.00003 -0.00015 -0.00018 2.49004 B5 2.02360 0.00005 0.00028 -0.00034 -0.00006 2.02354 B6 2.02974 -0.00001 -0.00009 0.00012 0.00004 2.02978 B7 2.03292 0.00005 0.00010 -0.00004 0.00006 2.03298 B8 5.75467 -0.00011 -0.00020 -0.00018 -0.00038 5.75429 B9 4.97186 0.00002 0.00002 0.00006 0.00007 4.97194 B10 2.49023 -0.00005 0.00001 -0.00018 -0.00017 2.49006 B11 2.02360 -0.00011 -0.00024 0.00012 -0.00012 2.02348 B12 2.83951 0.00006 0.00003 0.00016 0.00019 2.83971 B13 2.03292 0.00006 0.00012 -0.00003 0.00008 2.03300 B14 2.04775 -0.00005 -0.00010 0.00002 -0.00008 2.04767 B15 2.04723 0.00013 0.00023 0.00000 0.00023 2.04746 A1 1.88854 0.00000 -0.00002 -0.00008 -0.00010 1.88844 A2 1.93764 -0.00001 -0.00001 -0.00010 -0.00011 1.93753 A3 2.13808 -0.00003 0.00000 -0.00006 -0.00005 2.13803 A4 2.12855 0.00002 -0.00001 0.00010 0.00008 2.12863 A5 2.13184 0.00002 0.00002 0.00003 0.00005 2.13189 A6 2.03855 0.00000 0.00001 -0.00002 -0.00001 2.03855 A7 1.91854 -0.00010 -0.00006 0.00007 0.00001 1.91854 A8 1.56671 -0.00005 -0.00002 0.00000 -0.00001 1.56670 A9 1.56666 -0.00010 -0.00002 0.00000 -0.00003 1.56664 A10 1.37552 -0.00003 -0.00005 -0.00007 -0.00012 1.37540 A11 2.13817 -0.00001 0.00001 -0.00004 -0.00002 2.13815 A12 2.09243 -0.00001 -0.00001 0.00001 0.00001 2.09244 A13 1.94664 -0.00002 -0.00002 -0.00010 -0.00012 1.94651 A14 1.93762 -0.00002 -0.00003 -0.00008 -0.00012 1.93751 D1 2.14153 -0.00010 -0.00010 -0.00044 -0.00054 2.14098 D2 0.69927 0.00006 0.00006 0.00029 0.00035 0.69962 D3 -0.18356 0.00002 0.00006 -0.00001 0.00005 -0.18350 D4 2.97491 -0.00006 -0.00005 -0.00027 -0.00032 2.97459 D5 2.96183 -0.00001 0.00001 -0.00012 -0.00011 2.96172 D6 1.14451 0.00000 -0.00001 -0.00004 -0.00005 1.14446 D7 1.15390 -0.00006 -0.00001 -0.00007 -0.00008 1.15383 D8 -0.97057 -0.00001 0.00000 -0.00007 -0.00007 -0.97063 D9 1.17113 -0.00001 -0.00002 -0.00001 -0.00003 1.17110 D10 1.15384 -0.00007 -0.00001 -0.00008 -0.00009 1.15375 D11 -1.80258 0.00000 -0.00002 0.00006 0.00004 -1.80254 D12 -3.47628 -0.00006 -0.00004 -0.00018 -0.00023 -3.47650 D13 0.69936 0.00009 0.00005 0.00034 0.00039 0.69975 Item Value Threshold Pt 37 Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000544 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in energy= 1.827876D-08 Optimization completed. -- Optimized point # 37 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0837 -DE/DX = -0.0001 ! ! B2 1.0834 -DE/DX = 0.0 ! ! B3 1.5027 -DE/DX = 0.0 ! ! B4 1.3177 -DE/DX = -0.0007 ! ! B5 1.0708 -DE/DX = -0.0004 ! ! B6 1.0741 -DE/DX = 0.0003 ! ! B7 1.0758 -DE/DX = 0.0001 ! ! B8 3.045 -DE/DX = 0.0024 ! ! B9 2.631 -DE/DX = 0.0186 ! ! B10 1.3177 -DE/DX = -0.0007 ! ! B11 1.0708 -DE/DX = -0.0004 ! ! B12 1.5027 -DE/DX = 0.0 ! ! B13 1.0758 -DE/DX = 0.0001 ! ! B14 1.0836 -DE/DX = -0.0002 ! ! B15 1.0835 -DE/DX = 0.0 ! ! A1 108.1996 -DE/DX = -0.0003 ! ! A2 111.0125 -DE/DX = -0.0005 ! ! A3 122.5001 -DE/DX = -0.0079 ! ! A4 121.9616 -DE/DX = 0.0008 ! ! A5 122.1485 -DE/DX = -0.0014 ! ! A6 116.8 -DE/DX = -0.0004 ! ! A7 109.9245 -DE/DX = -0.0068 ! ! A8 89.7654 -DE/DX = -0.002 ! ! A9 89.7616 -DE/DX = -0.0046 ! ! A10 78.8046 -DE/DX = 0.0018 ! ! A11 122.507 -DE/DX = -0.0074 ! ! A12 119.8879 -DE/DX = 0.0006 ! ! A13 111.5269 -DE/DX = 0.0004 ! ! A14 111.011 -DE/DX = -0.0003 ! ! D1 122.6694 -DE/DX = 0.0002 ! ! D2 40.0854 -DE/DX = -0.0007 ! ! D3 -10.5139 -DE/DX = -0.0015 ! ! D4 170.4316 -DE/DX = 0.0045 ! ! D5 169.6942 -DE/DX = 0.001 ! ! D6 65.5728 -DE/DX = -0.0016 ! ! D7 66.1093 -DE/DX = -0.0084 ! ! D8 -55.6131 -DE/DX = 0.006 ! ! D9 67.0993 -DE/DX = 0.0006 ! ! D10 66.105 -DE/DX = -0.0061 ! ! D11 -103.2778 -DE/DX = -0.0009 ! ! D12 -199.189 -DE/DX = -0.0001 ! ! D13 40.093 -DE/DX = -0.0006 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.01964 NET REACTION COORDINATE UP TO THIS POINT = 3.69646 # OF POINTS ALONG THE PATH = 37 # 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 H 1 1.084032( 1) 3 3 H 1 1.083168( 2) 2 108.168( 16) 4 4 C 1 1.503181( 3) 3 110.960( 17) 2 122.519( 30) 0 5 5 C 4 1.317415( 4) 1 122.580( 18) 3 39.813( 31) 0 6 6 H 5 1.070724( 5) 4 121.964( 19) 1 -10.004( 32) 0 7 7 H 5 1.074201( 6) 4 122.138( 20) 1 170.778( 33) 0 8 8 H 4 1.075930( 7) 1 116.779( 21) 5 170.091( 34) 0 9 9 H 5 3.068611( 8) 4 109.401( 22) 1 65.613( 35) 0 10 10 C 5 2.649229( 9) 4 89.444( 23) 1 66.166( 36) 0 11 11 C 10 1.317446( 10) 5 89.439( 24) 4 -55.586( 37) 0 12 12 H 10 1.070653( 11) 5 78.596( 25) 4 67.228( 38) 0 13 13 C 11 1.503194( 12) 10 122.590( 26) 5 66.161( 39) 0 14 14 H 11 1.075970( 13) 10 119.891( 27) 5 -103.628( 40) 0 15 15 H 13 1.083477( 14) 11 111.460( 28) 10 -199.598( 41) 0 16 16 H 13 1.083870( 15) 11 110.957( 29) 10 39.820( 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 1 0 0.000000 0.000000 1.084032 3 1 0 1.029171 0.000000 -0.337728 4 6 0 -0.746191 1.183632 -0.549332 5 6 0 -0.579741 1.617320 -1.782130 6 1 0 0.206564 1.251800 -2.410277 7 1 0 -1.215614 2.367212 -2.214838 8 1 0 -1.549802 1.571611 0.051757 9 1 0 -1.579229 -0.510120 -3.754791 10 6 0 -1.638925 -0.634876 -2.689959 11 6 0 -0.737720 -1.316551 -2.012602 12 1 0 -2.483089 -0.181327 -2.212487 13 6 0 -0.694430 -1.331113 -0.510103 14 1 0 0.099697 -1.755813 -2.525919 15 1 0 -0.134871 -2.180980 -0.137890 16 1 0 -1.694157 -1.376868 -0.093899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084032 0.000000 3 H 1.083168 1.755162 0.000000 4 C 1.503181 2.150736 2.144218 0.000000 5 C 2.475442 3.341662 2.700115 1.317415 0.000000 6 H 2.723804 3.717508 2.557175 2.091772 1.070724 7 H 3.462213 4.238390 3.763814 2.096457 1.074201 8 H 2.207833 2.436686 3.045121 1.075930 2.075150 9 H 4.105197 5.115505 4.329006 3.719908 3.068611 10 C 3.213257 4.163189 3.613141 2.947241 2.649229 11 C 2.515573 3.444805 2.767745 2.896921 2.947147 12 H 3.330722 4.131059 3.985420 2.765143 2.653879 13 C 1.585655 2.189831 2.184577 2.515584 3.213171 14 H 3.077838 4.015540 2.955500 3.641807 3.520353 15 H 2.189493 2.503589 2.480243 3.444360 4.162754 16 H 2.185121 2.480616 3.061329 2.768072 3.613477 6 7 8 9 10 6 H 0.000000 7 H 1.817946 0.000000 8 H 3.041170 2.425308 0.000000 9 H 2.846250 3.283704 4.338695 0.000000 10 C 2.653978 3.068789 3.520445 1.073776 0.000000 11 C 2.765185 3.720133 3.641777 2.096113 1.317446 12 H 3.054048 2.846322 3.011747 1.817627 1.070653 13 C 3.330750 4.105529 3.077849 3.461921 2.475598 14 H 3.011732 4.338911 4.520731 2.425009 2.075142 15 H 4.130896 5.115444 4.014964 4.237914 3.341507 16 H 3.986007 4.329610 2.955602 3.763853 2.700579 11 12 13 14 15 11 C 0.000000 12 H 2.091650 0.000000 13 C 1.503194 2.723861 0.000000 14 H 1.075970 3.041057 2.207832 0.000000 15 H 2.150630 3.717081 1.083477 2.436898 0.000000 16 H 2.144722 2.557371 1.083870 3.045691 1.754966 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.1675 H2-C1-C4=111.435 H3-C1-C4=110.96 C1-C4-C5=122.5795 C4-C5-H6=121.9636 C4-C5-H7=122.1383 H6-C5-H7=115.8938 C1-C4-H8=116.7786 C5-C4-H8=119.8973 C4-C5-H9=109.4011 H6-C5-H9= 67.9996 H7-C5-H9= 91.8465 C4-C5-C10= 89.4437 H6-C5-C10= 78.6009 H7-C5-C10=102.6367 H9-C5-C10= 19.9648 C5-C10-C11= 89.4386 C5-C10-H12= 78.5962 C11-C10-H12=121.9547 C10-C11-C13=122.5896 C10-C11-H14=119.8906 C13-C11-H14=116.7748 C11-C13-H15=111.4598 C11-C13-H16=110.957 H15-C13-H16=108.1391 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 -0.763728 1.222378 -0.213504 2 1 0 -1.238104 2.110704 0.187704 3 1 0 -0.816851 1.270022 -1.294319 4 6 0 -1.416565 -0.029550 0.302280 5 6 0 -1.290239 -1.194911 -0.299016 6 1 0 -0.848037 -1.286846 -1.269818 7 1 0 -1.634944 -2.108880 0.147915 8 1 0 -1.863260 0.024006 1.279634 9 1 0 1.635422 -2.108148 -0.147750 10 6 0 1.290601 -1.194655 0.299044 11 6 0 1.416575 -0.029224 -0.302260 12 1 0 0.848367 -1.286568 1.269754 13 6 0 0.763406 1.222637 0.213302 14 1 0 1.863273 0.024349 -1.279655 15 1 0 1.237233 2.110832 -0.187349 16 1 0 0.816600 1.270483 1.294807 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886208 3.7197877 2.3496339 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 229.7304946384 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) = -231.672755289 A.U. after 13 cycles Convg = 0.2001D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000676283 -0.000890571 -0.001736460 2 1 0.000183110 -0.000131184 -0.000426296 3 1 0.000084720 -0.000075155 -0.000402610 4 6 0.000412944 0.002031045 0.002041380 5 6 0.005250485 0.014373737 0.006785456 6 1 0.000200592 0.000966942 0.000172449 7 1 0.001031328 0.001996980 0.001300986 8 1 0.000375688 0.000204998 0.000413800 9 1 -0.000745801 -0.002376029 -0.000896792 10 6 -0.004981487 -0.014766763 -0.005892986 11 6 0.000136189 -0.002850390 -0.000705290 12 1 -0.000414237 -0.000696664 -0.000581769 13 6 -0.000779113 0.002317393 -0.000158960 14 1 -0.000165249 -0.000545184 0.000188561 15 1 -0.000092658 0.000050952 0.000134289 16 1 0.000179770 0.000389891 -0.000235759 ------------------------------------------------------------------- Cartesian Forces: Max 0.014766763 RMS 0.003542385 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000426( 1) 3 H 1 0.000206( 2) 2 -0.000375( 16) 4 C 1 -0.000277( 3) 3 -0.000534( 17) 2 0.000255( 30) 0 5 C 4 -0.000526( 4) 1 -0.007492( 18) 3 -0.000813( 31) 0 6 H 5 -0.000284( 5) 4 0.000793( 19) 1 -0.001507( 32) 0 7 H 5 0.000260( 6) 4 -0.001361( 20) 1 0.004289( 33) 0 8 H 4 0.000024( 7) 1 -0.000427( 21) 5 0.001010( 34) 0 9 H 5 0.002467( 8) 4 -0.005266( 22) 1 -0.001700( 35) 0 10 C 5 0.018618( 9) 4 -0.000465( 23) 1 -0.006739( 36) 0 11 C 10 -0.000563( 10) 5 -0.001649( 24) 4 0.005996( 37) 0 12 H 10 -0.000228( 11) 5 0.001883( 25) 4 0.000552( 38) 0 13 C 11 -0.000307( 12) 10 -0.007026( 26) 5 -0.004763( 39) 0 14 H 11 0.000004( 13) 10 0.000619( 27) 5 -0.000911( 40) 0 15 H 13 -0.000042( 14) 11 0.000322( 28) 10 -0.000100( 41) 0 16 H 13 -0.000273( 15) 11 -0.000300( 29) 10 -0.000726( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018618392 RMS 0.003868101 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38349 B2 0.01217 0.38523 B3 0.00953 -0.00088 0.47976 B4 -0.00766 0.01045 0.09791 0.51438 B5 -0.00773 0.00646 0.03119 -0.04201 0.37396 B6 0.00331 -0.00315 -0.00908 0.02098 0.00822 B7 -0.00056 0.00016 0.01116 0.00175 -0.00385 B8 -0.00192 0.00160 -0.00976 0.00840 0.01042 B9 0.00783 -0.00428 -0.02422 0.04621 -0.00983 B10 -0.00907 0.00960 0.03275 -0.08224 -0.04538 B11 0.00226 0.00042 -0.01406 0.01526 0.00978 B12 0.00414 -0.00482 -0.07590 0.03586 0.03680 B13 -0.00157 0.00008 0.00518 -0.00371 -0.00397 B14 0.00313 -0.00168 -0.00350 0.00132 -0.00048 B15 -0.00739 0.00746 0.00581 -0.00710 -0.00742 A1 0.00474 0.01961 -0.03337 -0.01563 0.01006 A2 -0.01421 0.01670 0.00933 -0.00733 0.01170 A3 -0.00098 0.00473 0.16514 0.03840 -0.09221 A4 0.00063 0.00079 -0.00527 0.04142 0.00729 A5 0.00152 0.00007 0.00889 0.03816 -0.01670 A6 -0.00156 0.00469 0.04098 -0.03839 -0.00432 A7 0.00740 0.00544 -0.12326 0.06377 0.10142 A8 -0.04226 0.02971 0.40209 -0.27212 -0.42886 A9 -0.04550 0.04346 0.22181 -0.36164 -0.34207 A10 -0.00015 0.00047 0.01382 -0.01714 -0.00339 A11 -0.01245 0.01233 0.01787 -0.13056 -0.08802 A12 -0.00020 0.00015 0.00353 -0.00448 -0.00363 A13 0.00105 -0.00167 0.01393 -0.00368 0.00409 A14 -0.00160 0.00189 0.00256 -0.00147 -0.00128 D1 0.00450 0.00305 0.02730 -0.03946 -0.01619 D2 -0.00280 -0.00170 -0.01490 -0.02348 0.00741 D3 0.00067 0.00059 -0.01264 0.02181 0.01346 D4 0.00185 -0.00042 0.00636 -0.00905 -0.00613 D5 -0.00064 0.00053 -0.00189 0.00915 0.00025 D6 0.00220 -0.00106 0.00763 -0.01416 -0.00086 D7 -0.02559 0.01870 0.18643 -0.11892 -0.17194 D8 0.00208 -0.00563 0.03981 -0.04112 0.02045 D9 -0.00108 0.00084 -0.00040 -0.00289 -0.00183 D10 -0.01785 0.01538 0.13421 -0.22801 -0.16128 D11 0.00105 -0.00173 0.00046 0.00103 0.00186 D12 -0.00129 0.00085 0.03819 0.00463 -0.01002 D13 0.00485 -0.00457 -0.01434 0.00012 0.02291 B6 B7 B8 B9 B10 B6 0.39170 B7 0.00190 0.38712 B8 -0.00349 -0.00348 0.13003 B9 0.00743 0.00466 -0.04020 0.21541 B10 0.01635 -0.00432 0.00164 0.05525 0.51543 B11 -0.00213 0.00232 0.00397 0.00040 0.01890 B12 -0.01196 0.00508 -0.01209 -0.02368 0.10469 B13 0.00084 -0.00225 -0.00463 0.00636 0.00302 B14 0.00054 0.00055 0.00126 0.00189 0.00300 B15 0.00235 -0.00077 0.00274 -0.00033 -0.00620 A1 -0.00519 0.00262 -0.00783 -0.00286 0.00599 A2 -0.00576 0.00741 -0.00488 -0.00433 0.00430 A3 0.03672 -0.03125 0.04221 0.05800 -0.13033 A4 -0.02072 0.00536 -0.00561 -0.00723 -0.00015 A5 0.00175 -0.00180 -0.00387 -0.00729 -0.00349 A6 0.00108 0.00096 0.00118 -0.00226 -0.00065 A7 -0.02652 0.01170 0.83047 -0.08001 0.07276 A8 0.13505 -0.04700 -0.63418 0.48446 -0.44837 A9 0.11528 -0.03811 0.19740 0.43214 -0.26383 A10 0.00130 0.00089 0.00192 0.03885 -0.03942 A11 0.03027 -0.00845 0.03773 0.06468 0.06926 A12 0.00122 -0.00010 -0.00014 0.00020 0.03514 A13 -0.00184 0.00039 -0.00354 -0.00744 -0.00813 A14 0.00028 -0.00070 -0.00462 -0.00581 -0.00355 D1 0.00699 -0.00148 0.00426 -0.01426 -0.00056 D2 -0.00313 0.00089 -0.00720 0.01617 0.01098 D3 0.00995 0.00083 0.00777 -0.04242 0.01257 D4 -0.00927 -0.00054 -0.00616 0.02449 -0.00035 D5 -0.00047 0.00570 0.00072 -0.00120 -0.00147 D6 0.00074 0.00382 -0.02559 0.01132 0.04835 D7 0.05385 -0.02100 0.11831 0.18824 -0.29232 D8 -0.00903 0.00315 -0.00612 -0.00726 -0.04248 D9 -0.00001 -0.00103 -0.00198 -0.00252 0.03314 D10 0.05150 -0.01761 0.10912 0.16547 -0.13784 D11 -0.00073 0.00079 0.00699 -0.00794 0.00274 D12 0.00380 -0.00068 0.00234 -0.01154 -0.03658 D13 -0.00905 0.00208 -0.00689 0.02671 0.00758 B11 B12 B13 B14 B15 B11 0.39278 B12 -0.01503 0.47057 B13 0.00237 0.01175 0.38574 B14 -0.00124 0.00269 0.00215 0.39076 B15 0.00445 0.01024 -0.00174 0.00744 0.38247 A1 -0.00425 0.00844 0.00035 0.00011 0.00255 A2 -0.00244 -0.00015 -0.00041 -0.00075 0.00487 A3 0.03027 0.02945 -0.00674 0.00054 -0.00964 A4 -0.00076 -0.00292 -0.00055 -0.00042 0.00156 A5 -0.00126 0.00095 0.00023 -0.00026 0.00030 A6 0.00060 -0.00015 -0.00041 -0.00044 0.00066 A7 -0.00170 -0.14442 0.02065 0.02258 -0.01850 A8 0.13381 0.41898 -0.05494 -0.02213 -0.01715 A9 0.13745 0.34195 -0.03819 0.00731 -0.04652 A10 -0.01275 0.01624 -0.00240 0.00061 -0.00287 A11 0.02821 0.14412 -0.03077 0.01239 -0.02296 A12 0.00552 -0.03509 0.00127 0.00107 -0.00478 A13 -0.00188 0.04291 -0.00180 0.00142 -0.01539 A14 0.00235 0.04434 0.00471 -0.01758 0.00086 D1 0.00280 0.04354 -0.00021 -0.00014 -0.00341 D2 -0.00551 0.01800 0.00208 0.00049 -0.00035 D3 0.00009 -0.01087 -0.00075 -0.00079 0.00082 D4 0.00039 0.00393 -0.00043 0.00027 0.00227 D5 0.00243 0.00008 -0.00070 0.00013 0.00053 D6 -0.04418 0.02371 0.00121 0.00172 0.00180 D7 0.11140 0.14334 -0.01659 -0.00085 -0.02622 D8 -0.02823 0.04757 -0.00472 -0.00250 0.00424 D9 0.00065 -0.00173 0.00315 0.00018 0.00004 D10 0.07072 0.23117 -0.01216 -0.00108 -0.01648 D11 -0.00251 -0.01061 -0.00523 0.00046 -0.00082 D12 0.00033 0.00759 0.00037 0.00756 0.00879 D13 -0.00701 -0.01967 -0.00042 -0.01182 -0.00608 A1 A2 A3 A4 A5 A1 0.25649 A2 0.11475 0.28365 A3 -0.03927 -0.00578 0.51025 A4 -0.00185 -0.00041 -0.01889 0.26491 A5 -0.00526 -0.00516 0.03199 0.09188 0.26317 A6 0.00487 0.02334 0.13696 -0.02192 0.00614 A7 -0.04719 -0.03291 0.34640 -0.01703 -0.00739 A8 0.06481 0.05219 -0.65456 0.05309 0.01169 A9 0.04325 0.01092 -0.56600 0.02532 -0.01506 A10 -0.00213 -0.00262 -0.00657 -0.00397 0.00219 A11 0.01720 0.02478 -0.15255 0.00200 -0.00530 A12 0.00132 0.00169 -0.00689 -0.00061 0.00056 A13 -0.00208 -0.00314 -0.01149 0.00051 0.00058 A14 -0.00017 0.00027 0.00818 -0.00039 -0.00017 D1 -0.02264 -0.05603 -0.11636 -0.00171 0.00096 D2 0.03344 -0.03388 -0.09365 -0.00230 -0.00037 D3 0.00292 0.00291 -0.00459 -0.01307 -0.05101 D4 -0.00577 -0.00223 0.00396 0.04911 0.01827 D5 0.00517 -0.01048 -0.03370 -0.00450 0.00411 D6 0.00181 0.00010 -0.01894 0.00081 0.00489 D7 0.02024 -0.02844 -0.27491 -0.00710 0.01486 D8 0.01285 -0.04570 -0.22358 0.00492 0.00270 D9 -0.00024 -0.00056 -0.00062 -0.00015 0.00035 D10 0.02964 -0.01166 -0.46336 0.00871 -0.00578 D11 -0.00024 0.00081 0.00524 0.00086 0.00018 D12 -0.00105 0.00151 -0.02506 -0.00041 -0.00058 D13 -0.00071 -0.00596 -0.00346 0.00075 0.00172 A6 A7 A8 A9 A10 A6 0.29824 A7 0.00409 8.87342 A8 -0.01284 -7.23768 4.62764 A9 -0.01211 1.52750 -2.98511 -0.89985 A10 -0.00111 -0.02903 0.00498 0.01594 0.19523 A11 -0.00587 0.39201 -0.98553 -0.32738 -0.00536 A12 0.00025 0.01068 -0.04926 -0.04604 -0.00652 A13 0.00085 0.00317 -0.04161 -0.07181 -0.00125 A14 -0.00060 -0.02990 -0.00528 -0.02797 -0.00222 D1 -0.00083 0.04485 -0.30270 -0.16284 -0.00228 D2 0.00137 -0.05515 0.08604 0.15191 0.00028 D3 -0.00894 0.01947 0.03661 0.00067 -0.00724 D4 -0.00439 -0.02421 0.00721 0.04242 -0.00675 D5 -0.02722 0.00727 -0.01876 -0.01070 0.00020 D6 -0.00095 -0.11031 0.06577 -0.13993 0.06592 D7 -0.00304 0.93722 -1.59125 -0.61736 -0.06284 D8 0.00481 0.13038 -0.09592 0.02922 0.04749 D9 0.00007 -0.12129 0.14268 -0.02451 -0.00494 D10 -0.00374 0.82935 -1.61352 -0.67877 -0.02497 D11 -0.00021 -0.03159 0.04346 0.00712 -0.02626 D12 0.00052 0.02102 -0.14900 -0.21811 -0.00095 D13 0.00138 -0.04237 0.27723 0.20183 0.00541 A11 A12 A13 A14 D1 A11 0.50380 A12 0.13153 0.29768 A13 -0.00572 0.00595 0.26248 A14 -0.01313 -0.02220 0.09029 0.26318 D1 -0.03751 -0.00227 -0.00053 0.00058 0.15053 D2 -0.01741 -0.00032 0.00257 -0.00217 0.11093 D3 0.00110 -0.00091 0.00206 0.00271 0.00066 D4 0.00943 -0.00024 -0.00285 -0.00259 -0.00002 D5 -0.00425 0.00015 -0.00011 -0.00073 0.01659 D6 0.03228 -0.00784 0.01190 0.00267 -0.00227 D7 -0.50156 -0.01307 -0.02201 -0.03736 -0.07475 D8 -0.19757 -0.02658 0.03035 -0.04151 0.06043 D9 -0.00168 0.01790 0.00024 0.00086 -0.00014 D10 -0.34155 -0.05091 -0.00819 -0.05144 -0.06186 D11 0.03420 0.02734 -0.00401 0.00454 0.00013 D12 -0.11587 0.00365 -0.02112 -0.05140 -0.00499 D13 0.01680 0.01052 0.05414 0.01426 0.00811 D2 D3 D4 D5 D6 D2 0.22233 D3 -0.00318 0.15146 D4 -0.00357 -0.03130 0.13589 D5 0.03731 -0.01972 -0.01526 0.09902 D6 0.00342 0.00006 -0.00205 -0.00011 0.88719 D7 0.20397 -0.08880 -0.04542 -0.00911 -0.91493 D8 0.18166 -0.00740 0.00256 -0.00231 0.25809 D9 0.00009 0.00063 -0.00328 -0.00101 0.22502 D10 0.13492 0.00133 0.01793 -0.00713 -0.01607 D11 -0.00034 -0.00026 -0.00033 -0.00170 0.00282 D12 0.00268 0.00156 -0.00003 -0.00029 -0.00674 D13 0.01076 -0.00088 -0.00174 -0.00010 0.00567 D7 D8 D9 D10 D11 D7 1.14415 D8 0.20682 0.94200 D9 -0.21858 -0.13893 0.26493 D10 -0.19492 0.46245 0.00909 0.12616 D11 0.00603 -0.00055 0.00328 -0.05307 0.09900 D12 -0.04016 0.05360 -0.00282 -0.04836 -0.01535 D13 0.15261 0.12961 0.00173 0.26210 -0.01980 D12 D13 D12 0.13812 D13 -0.03376 0.15447 ANGLE THETA= 147.27022 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 1 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04852 -0.00030 0.00000 -0.00055 -0.00055 2.04797 B2 2.04689 0.00022 0.00000 0.00037 0.00037 2.04726 B3 2.84060 -0.00007 0.00000 -0.00023 -0.00023 2.84037 B4 2.48955 0.00011 0.00000 0.00024 0.00024 2.48980 B5 2.02338 0.00014 0.00000 0.00044 0.00044 2.02382 B6 2.02995 -0.00009 0.00000 -0.00023 -0.00023 2.02971 B7 2.03321 -0.00011 0.00000 -0.00017 -0.00017 2.03304 B8 5.79883 0.00016 0.00000 0.00032 0.00032 5.79915 B9 5.00632 0.00004 0.00000 -0.00008 -0.00008 5.00624 B10 2.48961 0.00005 0.00000 0.00023 0.00023 2.48984 B11 2.02324 0.00019 0.00000 0.00026 0.00026 2.02350 B12 2.84062 -0.00007 0.00000 -0.00022 -0.00022 2.84041 B13 2.03329 -0.00014 0.00000 -0.00023 -0.00023 2.03306 B14 2.04748 0.00015 0.00000 0.00025 0.00025 2.04772 B15 2.04822 -0.00034 0.00000 -0.00062 -0.00062 2.04760 A1 1.88788 0.00000 0.00000 0.00012 0.00012 1.88800 A2 1.93662 0.00002 0.00000 0.00013 0.00013 1.93675 A3 2.13942 0.00001 0.00000 0.00003 0.00003 2.13945 A4 2.12867 -0.00004 0.00000 -0.00014 -0.00014 2.12853 A5 2.13172 -0.00002 0.00000 -0.00006 -0.00006 2.13166 A6 2.03817 0.00000 0.00000 0.00002 0.00002 2.03820 A7 1.90941 0.00025 0.00000 0.00009 0.00009 1.90950 A8 1.56109 0.00005 0.00000 0.00006 0.00006 1.56115 A9 1.56100 0.00018 0.00000 0.00008 0.00008 1.56108 A10 1.37176 0.00006 0.00000 0.00021 0.00021 1.37198 A11 2.13959 -0.00004 0.00000 -0.00004 -0.00004 2.13955 A12 2.09248 0.00000 0.00000 -0.00003 -0.00003 2.09245 A13 1.94534 0.00000 0.00000 0.00009 0.00009 1.94543 A14 1.93656 0.00003 0.00000 0.00016 0.00016 1.93672 D1 2.13836 0.00009 0.00000 0.00057 0.00057 2.13893 D2 0.69487 -0.00006 0.00000 -0.00032 -0.00032 0.69455 D3 -0.17461 -0.00005 0.00000 -0.00024 -0.00024 -0.17485 D4 2.98064 0.00003 0.00000 0.00023 0.00023 2.98087 D5 2.96864 -0.00001 0.00000 -0.00003 -0.00003 2.96861 D6 1.14517 -0.00002 0.00000 -0.00002 -0.00002 1.14515 D7 1.15482 0.00007 0.00000 0.00003 0.00003 1.15485 D8 -0.97015 0.00001 0.00000 0.00008 0.00008 -0.97007 D9 1.17335 0.00000 0.00000 0.00002 0.00002 1.17338 D10 1.15472 0.00006 0.00000 0.00006 0.00006 1.15478 D11 -1.80865 0.00002 0.00000 0.00006 0.00006 -1.80859 D12 -3.48365 0.00007 0.00000 0.00031 0.00031 -3.48334 D13 0.69498 -0.00009 0.00000 -0.00040 -0.00040 0.69458 Item Value Threshold Pt 38 Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.000621 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in energy=-1.835670D-07 Optimization completed. -- Optimized point # 38 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0837 -DE/DX = -0.0004 ! ! B2 1.0834 -DE/DX = 0.0002 ! ! B3 1.5031 -DE/DX = -0.0003 ! ! B4 1.3175 -DE/DX = -0.0005 ! ! B5 1.071 -DE/DX = -0.0003 ! ! B6 1.0741 -DE/DX = 0.0003 ! ! B7 1.0758 -DE/DX = 0.0 ! ! B8 3.0688 -DE/DX = 0.0025 ! ! B9 2.6492 -DE/DX = 0.0186 ! ! B10 1.3176 -DE/DX = -0.0006 ! ! B11 1.0708 -DE/DX = -0.0002 ! ! B12 1.5031 -DE/DX = -0.0003 ! ! B13 1.0758 -DE/DX = 0.0 ! ! B14 1.0836 -DE/DX = 0.0 ! ! B15 1.0835 -DE/DX = -0.0003 ! ! A1 108.1743 -DE/DX = -0.0004 ! ! A2 110.9678 -DE/DX = -0.0005 ! ! A3 122.5813 -DE/DX = -0.0075 ! ! A4 121.9558 -DE/DX = 0.0008 ! ! A5 122.135 -DE/DX = -0.0014 ! ! A6 116.78 -DE/DX = -0.0004 ! ! A7 109.4064 -DE/DX = -0.0053 ! ! A8 89.4471 -DE/DX = -0.0005 ! ! A9 89.4434 -DE/DX = -0.0016 ! ! A10 78.6084 -DE/DX = 0.0019 ! ! A11 122.5873 -DE/DX = -0.007 ! ! A12 119.8887 -DE/DX = 0.0006 ! ! A13 111.4649 -DE/DX = 0.0003 ! ! A14 110.9662 -DE/DX = -0.0003 ! ! D1 122.5519 -DE/DX = 0.0003 ! ! D2 39.7947 -DE/DX = -0.0008 ! ! D3 -10.0179 -DE/DX = -0.0015 ! ! D4 170.7914 -DE/DX = 0.0043 ! ! D5 170.0886 -DE/DX = 0.001 ! ! D6 65.6124 -DE/DX = -0.0017 ! ! D7 66.1678 -DE/DX = -0.0067 ! ! D8 -55.5811 -DE/DX = 0.006 ! ! D9 67.2296 -DE/DX = 0.0006 ! ! D10 66.164 -DE/DX = -0.0048 ! ! D11 -103.6246 -DE/DX = -0.0009 ! ! D12 -199.5805 -DE/DX = -0.0001 ! ! D13 39.7967 -DE/DX = -0.0007 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.86020 NET REACTION COORDINATE UP TO THIS POINT = 3.79643 # OF POINTS ALONG THE PATH = 38 # 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 H 1 1.081629( 1) 3 3 H 1 1.084945( 2) 2 108.167( 16) 4 4 C 1 1.503141( 3) 3 110.939( 17) 2 122.519( 30) 0 5 5 C 4 1.317801( 4) 1 122.671( 18) 3 39.452( 31) 0 6 6 H 5 1.072090( 5) 4 121.926( 19) 1 -9.552( 32) 0 7 7 H 5 1.073354( 6) 4 122.113( 20) 1 171.181( 33) 0 8 8 H 4 1.075054( 7) 1 116.761( 21) 5 170.479( 34) 0 9 9 H 5 3.093635( 8) 4 108.922( 22) 1 65.649( 35) 0 10 10 C 5 2.667201( 9) 4 89.134( 23) 1 66.229( 36) 0 11 11 C 10 1.317691( 10) 5 89.140( 24) 4 -55.542( 37) 0 12 12 H 10 1.072151( 11) 5 78.440( 25) 4 67.365( 38) 0 13 13 C 11 1.503220( 12) 10 122.651( 26) 5 66.236( 39) 0 14 14 H 11 1.074878( 13) 10 119.887( 27) 5 -103.962( 40) 0 15 15 H 13 1.084707( 14) 11 111.404( 28) 10 -199.922( 41) 0 16 16 H 13 1.081141( 15) 11 110.952( 29) 10 39.444( 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 1 0 0.000000 0.000000 1.081629 3 1 0 1.030861 0.000000 -0.338279 4 6 0 -0.745712 1.183768 -0.549581 5 6 0 -0.575148 1.623183 -1.780199 6 1 0 0.211583 1.256212 -2.409297 7 1 0 -1.206916 2.377272 -2.209511 8 1 0 -1.548322 1.571784 0.051254 9 1 0 -1.577133 -0.530359 -3.762335 10 6 0 -1.636417 -0.646540 -2.694545 11 6 0 -0.732950 -1.320641 -2.012165 12 1 0 -2.482184 -0.190014 -2.219391 13 6 0 -0.692866 -1.331138 -0.509516 14 1 0 0.104339 -1.761517 -2.522007 15 1 0 -0.132880 -2.181010 -0.134385 16 1 0 -1.691010 -1.375220 -0.096441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081629 0.000000 3 H 1.084945 1.754654 0.000000 4 C 1.503141 2.149009 2.145266 0.000000 5 C 2.476818 3.339996 2.700577 1.317801 0.000000 6 H 2.725353 3.716100 2.557030 2.092895 1.072090 7 H 3.462658 4.235524 3.763053 2.095835 1.073354 8 H 2.206906 2.435052 3.045394 1.075054 2.074591 9 H 4.113854 5.121779 4.336712 3.735142 3.093635 10 C 3.218144 4.165977 3.617233 2.957069 2.667201 11 C 2.515972 3.442799 2.767131 2.900238 2.957162 12 H 3.335122 4.134498 3.989507 2.773243 2.667838 13 C 1.584802 2.187174 2.184601 2.515781 3.218152 14 H 3.078043 4.012483 2.954666 3.645238 3.531030 15 H 2.189182 2.500630 2.480457 3.445241 4.168475 16 H 2.181753 2.477619 3.059133 2.765383 3.615329 6 7 8 9 10 6 H 0.000000 7 H 1.819018 0.000000 8 H 3.041572 2.424134 0.000000 9 H 2.867412 3.317023 4.354687 0.000000 10 C 2.667758 3.092437 3.531024 1.075727 0.000000 11 C 2.773090 3.733383 3.645360 2.097686 1.317691 12 H 3.063334 2.866595 3.021897 1.820887 1.072151 13 C 3.334903 4.111755 3.077860 3.464680 2.476554 14 H 3.021736 4.352770 4.523699 2.425182 2.074409 15 H 4.136227 5.122268 4.015146 4.239403 3.342102 16 H 3.986677 4.333659 2.954150 3.763713 2.698907 11 12 13 14 15 11 C 0.000000 12 H 2.093103 0.000000 13 C 1.503220 2.725343 0.000000 14 H 1.074878 3.041594 2.207008 0.000000 15 H 2.150901 3.718944 1.084707 2.435773 0.000000 16 H 2.142628 2.556870 1.081141 3.042347 1.754568 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.1674 H2-C1-C4=111.4458 H3-C1-C4=110.939 C1-C4-C5=122.6714 C4-C5-H6=121.9257 C4-C5-H7=122.1131 H6-C5-H7=115.9575 C1-C4-H8=116.7615 C5-C4-H8=119.8806 C4-C5-H9=108.9224 H6-C5-H9= 67.8786 H7-C5-H9= 92.4161 C4-C5-C10= 89.1335 H6-C5-C10= 78.4363 H7-C5-C10=103.0936 H9-C5-C10= 19.7971 C5-C10-C11= 89.1403 C5-C10-H12= 78.44 C11-C10-H12=121.9513 C10-C11-C13=122.6509 C10-C11-H14=119.8867 C13-C11-H14=116.7764 C11-C13-H15=111.404 C11-C13-H16=110.9525 H15-C13-H16=108.2126 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 0.763420 1.221780 0.212537 2 1 0 1.235756 2.109151 -0.186704 3 1 0 0.816424 1.268334 1.295187 4 6 0 1.417908 -0.028907 -0.304048 5 6 0 1.299654 -1.194754 0.298791 6 1 0 0.855818 -1.288270 1.270204 7 1 0 1.651467 -2.105734 -0.146667 8 1 0 1.864792 0.026378 -1.280254 9 1 0 -1.652455 -2.107357 0.147836 10 6 0 -1.299747 -1.194489 -0.298770 11 6 0 -1.417891 -0.028678 0.303921 12 1 0 -0.855978 -1.288600 -1.270223 13 6 0 -0.763114 1.221712 -0.213245 14 1 0 -1.864713 0.026835 1.279949 15 1 0 -1.236690 2.111421 0.187670 16 1 0 -0.815802 1.267860 -1.292115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911897 3.6977095 2.3418156 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 229.5452763020 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) = -231.673532158 A.U. after 13 cycles Convg = 0.1842D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000622913 -0.001166748 -0.003908860 2 1 0.000183672 -0.000040271 0.001268259 3 1 -0.001051720 0.000030641 0.000005858 4 6 0.001031543 0.002237252 0.001104492 5 6 0.005979612 0.012815141 0.006962988 6 1 -0.000545029 0.001324042 0.000711539 7 1 0.000622270 0.002270747 0.000946350 8 1 -0.000138937 0.000438124 0.000775165 9 1 -0.000788031 -0.002357050 0.000609808 10 6 -0.005103084 -0.013951875 -0.006321395 11 6 -0.000909914 -0.002395497 -0.000721041 12 1 0.000454247 -0.001130623 -0.001103186 13 6 0.001391801 0.002018378 -0.000488110 14 1 0.000464200 -0.000841600 -0.000184472 15 1 -0.000623364 0.000642401 -0.000132127 16 1 -0.001590179 0.000106940 0.000474732 ------------------------------------------------------------------- Cartesian Forces: Max 0.013951875 RMS 0.003455452 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.001268( 1) 3 H 1 -0.001001( 2) 2 -0.000375( 16) 4 C 1 -0.000158( 3) 3 -0.000632( 17) 2 0.000078( 30) 0 5 C 4 -0.001289( 4) 1 -0.007795( 18) 3 -0.000744( 31) 0 6 H 5 -0.001271( 5) 4 0.000903( 19) 1 -0.001482( 32) 0 7 H 5 0.000851( 6) 4 -0.001193( 20) 1 0.003981( 33) 0 8 H 4 0.000695( 7) 1 -0.000415( 21) 5 0.000972( 34) 0 9 H 5 0.001505( 8) 4 -0.012024( 22) 1 -0.001268( 35) 0 10 C 5 0.018494( 9) 4 0.006912( 23) 1 -0.006543( 36) 0 11 C 10 -0.001173( 10) 5 -0.001350( 24) 4 0.006594( 37) 0 12 H 10 -0.001329( 11) 5 0.001847( 25) 4 0.000643( 38) 0 13 C 11 -0.000187( 12) 10 -0.007323( 26) 5 -0.004358( 39) 0 14 H 11 0.000794( 13) 10 0.000603( 27) 5 -0.000860( 40) 0 15 H 13 -0.000871( 14) 11 0.000362( 28) 10 -0.000326( 41) 0 16 H 13 0.001645( 15) 11 -0.000343( 29) 10 -0.000335( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018493863 RMS 0.004369860 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38349 B2 0.01217 0.38523 B3 0.00953 -0.00088 0.47976 B4 -0.00766 0.01045 0.09791 0.51438 B5 -0.00773 0.00646 0.03119 -0.04201 0.37396 B6 0.00331 -0.00315 -0.00908 0.02098 0.00822 B7 -0.00056 0.00016 0.01116 0.00175 -0.00385 B8 -0.00192 0.00160 -0.00976 0.00840 0.01042 B9 0.00783 -0.00428 -0.02422 0.04621 -0.00983 B10 -0.00907 0.00960 0.03275 -0.08224 -0.04538 B11 0.00226 0.00042 -0.01406 0.01526 0.00978 B12 0.00414 -0.00482 -0.07590 0.03586 0.03680 B13 -0.00157 0.00008 0.00518 -0.00371 -0.00397 B14 0.00313 -0.00168 -0.00350 0.00132 -0.00048 B15 -0.00739 0.00746 0.00581 -0.00710 -0.00742 A1 0.00474 0.01961 -0.03337 -0.01563 0.01006 A2 -0.01421 0.01670 0.00933 -0.00733 0.01170 A3 -0.00098 0.00473 0.16514 0.03840 -0.09221 A4 0.00063 0.00079 -0.00527 0.04142 0.00729 A5 0.00152 0.00007 0.00889 0.03816 -0.01670 A6 -0.00156 0.00469 0.04098 -0.03839 -0.00432 A7 0.00740 0.00544 -0.12326 0.06377 0.10142 A8 -0.04226 0.02971 0.40209 -0.27212 -0.42886 A9 -0.04550 0.04346 0.22181 -0.36164 -0.34207 A10 -0.00015 0.00047 0.01382 -0.01714 -0.00339 A11 -0.01245 0.01233 0.01787 -0.13056 -0.08802 A12 -0.00020 0.00015 0.00353 -0.00448 -0.00363 A13 0.00105 -0.00167 0.01393 -0.00368 0.00409 A14 -0.00160 0.00189 0.00256 -0.00147 -0.00128 D1 0.00450 0.00305 0.02730 -0.03946 -0.01619 D2 -0.00280 -0.00170 -0.01490 -0.02348 0.00741 D3 0.00067 0.00059 -0.01264 0.02181 0.01346 D4 0.00185 -0.00042 0.00636 -0.00905 -0.00613 D5 -0.00064 0.00053 -0.00189 0.00915 0.00025 D6 0.00220 -0.00106 0.00763 -0.01416 -0.00086 D7 -0.02559 0.01870 0.18643 -0.11892 -0.17194 D8 0.00208 -0.00563 0.03981 -0.04112 0.02045 D9 -0.00108 0.00084 -0.00040 -0.00289 -0.00183 D10 -0.01785 0.01538 0.13421 -0.22801 -0.16128 D11 0.00105 -0.00173 0.00046 0.00103 0.00186 D12 -0.00129 0.00085 0.03819 0.00463 -0.01002 D13 0.00485 -0.00457 -0.01434 0.00012 0.02291 B6 B7 B8 B9 B10 B6 0.39170 B7 0.00190 0.38712 B8 -0.00349 -0.00348 0.13003 B9 0.00743 0.00466 -0.04020 0.21541 B10 0.01635 -0.00432 0.00164 0.05525 0.51543 B11 -0.00213 0.00232 0.00397 0.00040 0.01890 B12 -0.01196 0.00508 -0.01209 -0.02368 0.10469 B13 0.00084 -0.00225 -0.00463 0.00636 0.00302 B14 0.00054 0.00055 0.00126 0.00189 0.00300 B15 0.00235 -0.00077 0.00274 -0.00033 -0.00620 A1 -0.00519 0.00262 -0.00783 -0.00286 0.00599 A2 -0.00576 0.00741 -0.00488 -0.00433 0.00430 A3 0.03672 -0.03125 0.04221 0.05800 -0.13033 A4 -0.02072 0.00536 -0.00561 -0.00723 -0.00015 A5 0.00175 -0.00180 -0.00387 -0.00729 -0.00349 A6 0.00108 0.00096 0.00118 -0.00226 -0.00065 A7 -0.02652 0.01170 0.83047 -0.08001 0.07276 A8 0.13505 -0.04700 -0.63418 0.48446 -0.44837 A9 0.11528 -0.03811 0.19740 0.43214 -0.26383 A10 0.00130 0.00089 0.00192 0.03885 -0.03942 A11 0.03027 -0.00845 0.03773 0.06468 0.06926 A12 0.00122 -0.00010 -0.00014 0.00020 0.03514 A13 -0.00184 0.00039 -0.00354 -0.00744 -0.00813 A14 0.00028 -0.00070 -0.00462 -0.00581 -0.00355 D1 0.00699 -0.00148 0.00426 -0.01426 -0.00056 D2 -0.00313 0.00089 -0.00720 0.01617 0.01098 D3 0.00995 0.00083 0.00777 -0.04242 0.01257 D4 -0.00927 -0.00054 -0.00616 0.02449 -0.00035 D5 -0.00047 0.00570 0.00072 -0.00120 -0.00147 D6 0.00074 0.00382 -0.02559 0.01132 0.04835 D7 0.05385 -0.02100 0.11831 0.18824 -0.29232 D8 -0.00903 0.00315 -0.00612 -0.00726 -0.04248 D9 -0.00001 -0.00103 -0.00198 -0.00252 0.03314 D10 0.05150 -0.01761 0.10912 0.16547 -0.13784 D11 -0.00073 0.00079 0.00699 -0.00794 0.00274 D12 0.00380 -0.00068 0.00234 -0.01154 -0.03658 D13 -0.00905 0.00208 -0.00689 0.02671 0.00758 B11 B12 B13 B14 B15 B11 0.39278 B12 -0.01503 0.47057 B13 0.00237 0.01175 0.38574 B14 -0.00124 0.00269 0.00215 0.39076 B15 0.00445 0.01024 -0.00174 0.00744 0.38247 A1 -0.00425 0.00844 0.00035 0.00011 0.00255 A2 -0.00244 -0.00015 -0.00041 -0.00075 0.00487 A3 0.03027 0.02945 -0.00674 0.00054 -0.00964 A4 -0.00076 -0.00292 -0.00055 -0.00042 0.00156 A5 -0.00126 0.00095 0.00023 -0.00026 0.00030 A6 0.00060 -0.00015 -0.00041 -0.00044 0.00066 A7 -0.00170 -0.14442 0.02065 0.02258 -0.01850 A8 0.13381 0.41898 -0.05494 -0.02213 -0.01715 A9 0.13745 0.34195 -0.03819 0.00731 -0.04652 A10 -0.01275 0.01624 -0.00240 0.00061 -0.00287 A11 0.02821 0.14412 -0.03077 0.01239 -0.02296 A12 0.00552 -0.03509 0.00127 0.00107 -0.00478 A13 -0.00188 0.04291 -0.00180 0.00142 -0.01539 A14 0.00235 0.04434 0.00471 -0.01758 0.00086 D1 0.00280 0.04354 -0.00021 -0.00014 -0.00341 D2 -0.00551 0.01800 0.00208 0.00049 -0.00035 D3 0.00009 -0.01087 -0.00075 -0.00079 0.00082 D4 0.00039 0.00393 -0.00043 0.00027 0.00227 D5 0.00243 0.00008 -0.00070 0.00013 0.00053 D6 -0.04418 0.02371 0.00121 0.00172 0.00180 D7 0.11140 0.14334 -0.01659 -0.00085 -0.02622 D8 -0.02823 0.04757 -0.00472 -0.00250 0.00424 D9 0.00065 -0.00173 0.00315 0.00018 0.00004 D10 0.07072 0.23117 -0.01216 -0.00108 -0.01648 D11 -0.00251 -0.01061 -0.00523 0.00046 -0.00082 D12 0.00033 0.00759 0.00037 0.00756 0.00879 D13 -0.00701 -0.01967 -0.00042 -0.01182 -0.00608 A1 A2 A3 A4 A5 A1 0.25649 A2 0.11475 0.28365 A3 -0.03927 -0.00578 0.51025 A4 -0.00185 -0.00041 -0.01889 0.26491 A5 -0.00526 -0.00516 0.03199 0.09188 0.26317 A6 0.00487 0.02334 0.13696 -0.02192 0.00614 A7 -0.04719 -0.03291 0.34640 -0.01703 -0.00739 A8 0.06481 0.05219 -0.65456 0.05309 0.01169 A9 0.04325 0.01092 -0.56600 0.02532 -0.01506 A10 -0.00213 -0.00262 -0.00657 -0.00397 0.00219 A11 0.01720 0.02478 -0.15255 0.00200 -0.00530 A12 0.00132 0.00169 -0.00689 -0.00061 0.00056 A13 -0.00208 -0.00314 -0.01149 0.00051 0.00058 A14 -0.00017 0.00027 0.00818 -0.00039 -0.00017 D1 -0.02264 -0.05603 -0.11636 -0.00171 0.00096 D2 0.03344 -0.03388 -0.09365 -0.00230 -0.00037 D3 0.00292 0.00291 -0.00459 -0.01307 -0.05101 D4 -0.00577 -0.00223 0.00396 0.04911 0.01827 D5 0.00517 -0.01048 -0.03370 -0.00450 0.00411 D6 0.00181 0.00010 -0.01894 0.00081 0.00489 D7 0.02024 -0.02844 -0.27491 -0.00710 0.01486 D8 0.01285 -0.04570 -0.22358 0.00492 0.00270 D9 -0.00024 -0.00056 -0.00062 -0.00015 0.00035 D10 0.02964 -0.01166 -0.46336 0.00871 -0.00578 D11 -0.00024 0.00081 0.00524 0.00086 0.00018 D12 -0.00105 0.00151 -0.02506 -0.00041 -0.00058 D13 -0.00071 -0.00596 -0.00346 0.00075 0.00172 A6 A7 A8 A9 A10 A6 0.29824 A7 0.00409 8.87342 A8 -0.01284 -7.23768 4.62764 A9 -0.01211 1.52750 -2.98511 -0.89985 A10 -0.00111 -0.02903 0.00498 0.01594 0.19523 A11 -0.00587 0.39201 -0.98553 -0.32738 -0.00536 A12 0.00025 0.01068 -0.04926 -0.04604 -0.00652 A13 0.00085 0.00317 -0.04161 -0.07181 -0.00125 A14 -0.00060 -0.02990 -0.00528 -0.02797 -0.00222 D1 -0.00083 0.04485 -0.30270 -0.16284 -0.00228 D2 0.00137 -0.05515 0.08604 0.15191 0.00028 D3 -0.00894 0.01947 0.03661 0.00067 -0.00724 D4 -0.00439 -0.02421 0.00721 0.04242 -0.00675 D5 -0.02722 0.00727 -0.01876 -0.01070 0.00020 D6 -0.00095 -0.11031 0.06577 -0.13993 0.06592 D7 -0.00304 0.93722 -1.59125 -0.61736 -0.06284 D8 0.00481 0.13038 -0.09592 0.02922 0.04749 D9 0.00007 -0.12129 0.14268 -0.02451 -0.00494 D10 -0.00374 0.82935 -1.61352 -0.67877 -0.02497 D11 -0.00021 -0.03159 0.04346 0.00712 -0.02626 D12 0.00052 0.02102 -0.14900 -0.21811 -0.00095 D13 0.00138 -0.04237 0.27723 0.20183 0.00541 A11 A12 A13 A14 D1 A11 0.50380 A12 0.13153 0.29768 A13 -0.00572 0.00595 0.26248 A14 -0.01313 -0.02220 0.09029 0.26318 D1 -0.03751 -0.00227 -0.00053 0.00058 0.15053 D2 -0.01741 -0.00032 0.00257 -0.00217 0.11093 D3 0.00110 -0.00091 0.00206 0.00271 0.00066 D4 0.00943 -0.00024 -0.00285 -0.00259 -0.00002 D5 -0.00425 0.00015 -0.00011 -0.00073 0.01659 D6 0.03228 -0.00784 0.01190 0.00267 -0.00227 D7 -0.50156 -0.01307 -0.02201 -0.03736 -0.07475 D8 -0.19757 -0.02658 0.03035 -0.04151 0.06043 D9 -0.00168 0.01790 0.00024 0.00086 -0.00014 D10 -0.34155 -0.05091 -0.00819 -0.05144 -0.06186 D11 0.03420 0.02734 -0.00401 0.00454 0.00013 D12 -0.11587 0.00365 -0.02112 -0.05140 -0.00499 D13 0.01680 0.01052 0.05414 0.01426 0.00811 D2 D3 D4 D5 D6 D2 0.22233 D3 -0.00318 0.15146 D4 -0.00357 -0.03130 0.13589 D5 0.03731 -0.01972 -0.01526 0.09902 D6 0.00342 0.00006 -0.00205 -0.00011 0.88719 D7 0.20397 -0.08880 -0.04542 -0.00911 -0.91493 D8 0.18166 -0.00740 0.00256 -0.00231 0.25809 D9 0.00009 0.00063 -0.00328 -0.00101 0.22502 D10 0.13492 0.00133 0.01793 -0.00713 -0.01607 D11 -0.00034 -0.00026 -0.00033 -0.00170 0.00282 D12 0.00268 0.00156 -0.00003 -0.00029 -0.00674 D13 0.01076 -0.00088 -0.00174 -0.00010 0.00567 D7 D8 D9 D10 D11 D7 1.14415 D8 0.20682 0.94200 D9 -0.21858 -0.13893 0.26493 D10 -0.19492 0.46245 0.00909 0.12616 D11 0.00603 -0.00055 0.00328 -0.05307 0.09900 D12 -0.04016 0.05360 -0.00282 -0.04836 -0.01535 D13 0.15261 0.12961 0.00173 0.26210 -0.01980 D12 D13 D12 0.13812 D13 -0.03376 0.15447 ANGLE THETA= 132.26033 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 1 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04398 0.00175 0.00000 0.00329 0.00329 2.04727 B2 2.05025 -0.00127 0.00000 -0.00237 -0.00237 2.04788 B3 2.84053 0.00008 0.00000 0.00022 0.00022 2.84075 B4 2.49028 -0.00033 0.00000 -0.00050 -0.00050 2.48978 B5 2.02596 -0.00101 0.00000 -0.00179 -0.00179 2.02417 B6 2.02835 0.00066 0.00000 0.00117 0.00117 2.02952 B7 2.03156 0.00070 0.00000 0.00125 0.00125 2.03281 B8 5.84612 -0.00072 0.00000 -0.00172 -0.00172 5.84440 B9 5.04028 0.00035 0.00000 0.00006 0.00006 5.04034 B10 2.49007 -0.00005 0.00000 -0.00032 -0.00032 2.48975 B11 2.02607 -0.00107 0.00000 -0.00192 -0.00192 2.02415 B12 2.84067 0.00009 0.00000 0.00014 0.00014 2.84082 B13 2.03123 0.00082 0.00000 0.00153 0.00153 2.03275 B14 2.04980 -0.00086 0.00000 -0.00161 -0.00161 2.04819 B15 2.04306 0.00196 0.00000 0.00371 0.00371 2.04677 A1 1.88788 0.00000 0.00000 -0.00011 -0.00011 1.88777 A2 1.93625 -0.00002 0.00000 -0.00007 -0.00007 1.93618 A3 2.14102 -0.00018 0.00000 -0.00016 -0.00016 2.14086 A4 2.12800 0.00014 0.00000 0.00032 0.00032 2.12832 A5 2.13128 0.00004 0.00000 0.00008 0.00008 2.13135 A6 2.03787 -0.00001 0.00000 -0.00003 -0.00003 2.03785 A7 1.90105 -0.00114 0.00000 -0.00025 -0.00025 1.90080 A8 1.55567 0.00047 0.00000 0.00009 0.00009 1.55577 A9 1.55579 -0.00013 0.00000 -0.00003 -0.00003 1.55577 A10 1.36904 0.00001 0.00000 -0.00005 -0.00005 1.36898 A11 2.14066 0.00012 0.00000 0.00018 0.00018 2.14085 A12 2.09242 0.00000 0.00000 0.00004 0.00004 2.09245 A13 1.94437 0.00008 0.00000 0.00017 0.00017 1.94454 A14 1.93649 -0.00009 0.00000 -0.00035 -0.00035 1.93614 D1 2.13836 -0.00016 0.00000 -0.00065 -0.00065 2.13771 D2 0.68857 0.00010 0.00000 0.00042 0.00042 0.68899 D3 -0.16671 -0.00003 0.00000 -0.00002 -0.00002 -0.16673 D4 2.98766 -0.00004 0.00000 -0.00040 -0.00040 2.98726 D5 2.97542 -0.00002 0.00000 -0.00011 -0.00011 2.97532 D6 1.14579 0.00005 0.00000 0.00003 0.00003 1.14582 D7 1.15591 -0.00012 0.00000 -0.00004 -0.00004 1.15588 D8 -0.96940 0.00013 0.00000 -0.00002 -0.00002 -0.96942 D9 1.17574 0.00001 0.00000 0.00003 0.00003 1.17577 D10 1.15603 -0.00015 0.00000 -0.00020 -0.00020 1.15583 D11 -1.81449 -0.00002 0.00000 0.00007 0.00007 -1.81441 D12 -3.48929 -0.00016 0.00000 -0.00043 -0.00043 -3.48972 D13 0.68842 0.00020 0.00000 0.00064 0.00064 0.68906 Item Value Threshold Pt 39 Converged? Maximum Force 0.001964 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.003706 0.001800 NO RMS Displacement 0.001092 0.001200 YES Predicted change in energy=-9.978997D-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 H 1 1.083370( 1) 3 3 H 1 1.083693( 2) 2 108.161( 16) 4 4 C 1 1.503258( 3) 3 110.935( 17) 2 122.482( 30) 0 5 5 C 4 1.317535( 4) 1 122.662( 18) 3 39.476( 31) 0 6 6 H 5 1.071143( 5) 4 121.944( 19) 1 -9.553( 32) 0 7 7 H 5 1.073973( 6) 4 122.117( 20) 1 171.158( 33) 0 8 8 H 4 1.075716( 7) 1 116.760( 21) 5 170.473( 34) 0 9 9 H 5 3.092722( 8) 4 108.908( 22) 1 65.651( 35) 0 10 10 C 5 2.667233( 9) 4 89.139( 23) 1 66.227( 36) 0 11 11 C 10 1.317520( 10) 5 89.139( 24) 4 -55.544( 37) 0 12 12 H 10 1.071136( 11) 5 78.437( 25) 4 67.367( 38) 0 13 13 C 11 1.503296( 12) 10 122.661( 26) 5 66.224( 39) 0 14 14 H 11 1.075687( 13) 10 119.889( 27) 5 -103.958( 40) 0 15 15 H 13 1.083857( 14) 11 111.414( 28) 10 -199.946( 41) 0 16 16 H 13 1.083102( 15) 11 110.933( 29) 10 39.480( 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 1 0 0.000000 0.000000 1.083370 3 1 0 1.029707 0.000000 -0.337778 4 6 0 -0.745380 1.184384 -0.549025 5 6 0 -0.574752 1.623961 -1.779292 6 1 0 0.210966 1.257337 -2.408245 7 1 0 -1.206751 2.378633 -2.208787 8 1 0 -1.548271 1.572657 0.052453 9 1 0 -1.577901 -0.528364 -3.760737 10 6 0 -1.637058 -0.645006 -2.694403 11 6 0 -0.733944 -1.319622 -2.012393 12 1 0 -2.481782 -0.188651 -2.219520 13 6 0 -0.693402 -1.330614 -0.509685 14 1 0 0.103815 -1.760953 -2.522774 15 1 0 -0.134570 -2.180404 -0.135105 16 1 0 -1.693371 -1.375042 -0.095921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083370 0.000000 3 H 1.083693 1.754981 0.000000 4 C 1.503258 2.150133 2.144370 0.000000 5 C 2.476584 3.341021 2.699908 1.317535 0.000000 6 H 2.724894 3.717093 2.556965 2.092037 1.071143 7 H 3.463074 4.237032 3.763019 2.096164 1.073973 8 H 2.207520 2.435812 3.044913 1.075716 2.075009 9 H 4.112430 5.121944 4.335370 3.733857 3.092722 10 C 3.218043 4.167440 3.616815 2.957094 2.667233 11 C 2.515910 3.444390 2.766984 2.900280 2.957086 12 H 3.334832 4.135688 3.988370 2.773242 2.667607 13 C 1.584651 2.188416 2.183848 2.515843 3.217995 14 H 3.078331 4.014475 2.955070 3.645796 3.531411 15 H 2.188727 2.501390 2.480076 3.444738 4.167770 16 H 2.183448 2.479712 3.060128 2.766704 3.616499 6 7 8 9 10 6 H 0.000000 7 H 1.818518 0.000000 8 H 3.041279 2.424756 0.000000 9 H 2.866707 3.316162 4.353801 0.000000 10 C 2.667581 3.092471 3.531448 1.074325 0.000000 11 C 2.773134 3.733525 3.645819 2.096440 1.317520 12 H 3.062252 2.866490 3.022501 1.818723 1.071136 13 C 3.334652 4.112054 3.078275 3.463421 2.476598 14 H 3.022363 4.353429 4.524835 2.424871 2.074954 15 H 4.135774 5.121967 4.014871 4.237646 3.341395 16 H 3.987827 4.334868 2.954995 3.763120 2.699673 11 12 13 14 15 11 C 0.000000 12 H 2.092112 0.000000 13 C 1.503296 2.725054 0.000000 14 H 1.075687 3.041284 2.207550 0.000000 15 H 2.150443 3.717697 1.083857 2.435924 0.000000 16 H 2.143930 2.557106 1.083102 3.044407 1.754994 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.1612 H2-C1-C4=111.4213 H3-C1-C4=110.9348 C1-C4-C5=122.662 C4-C5-H6=121.9439 C4-C5-H7=122.1175 H6-C5-H7=115.9351 C1-C4-H8=116.76 C5-C4-H8=119.8905 C4-C5-H9=108.908 H6-C5-H9= 67.8851 H7-C5-H9= 92.4034 C4-C5-C10= 89.1389 H6-C5-C10= 78.4355 H7-C5-C10=103.0725 H9-C5-C10= 19.7772 C5-C10-C11= 89.1388 C5-C10-H12= 78.4369 C11-C10-H12=121.9534 C10-C11-C13=122.6615 C10-C11-H14=119.8888 C13-C11-H14=116.7617 C11-C13-H15=111.4138 C11-C13-H16=110.9326 H15-C13-H16=108.1699 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 0.763357 1.221621 0.212851 2 1 0 1.236786 2.110215 -0.187093 3 1 0 0.816670 1.268115 1.294233 4 6 0 1.417935 -0.029086 -0.303915 5 6 0 1.299574 -1.194689 0.298794 6 1 0 0.856125 -1.288424 1.269316 7 1 0 1.651203 -2.106311 -0.146989 8 1 0 1.865036 0.026369 -1.280742 9 1 0 -1.651883 -2.106199 0.147200 10 6 0 -1.299859 -1.194406 -0.298765 11 6 0 -1.417947 -0.028751 0.303866 12 1 0 -0.856464 -1.288477 -1.269272 13 6 0 -0.763010 1.221784 -0.212968 14 1 0 -1.865022 0.026834 1.280664 15 1 0 -1.236431 2.110843 0.187271 16 1 0 -0.816324 1.268196 -1.293762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915160 3.6976136 2.3418373 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 229.5479140044 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) = -231.673546262 A.U. after 9 cycles Convg = 0.5774D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000246641 -0.001066598 -0.002413557 2 1 0.000180920 -0.000071010 0.000051895 3 1 -0.000229701 -0.000007770 -0.000265726 4 6 0.000616642 0.002249227 0.001695537 5 6 0.005229677 0.013492264 0.006840403 6 1 -0.000010447 0.001055495 0.000305924 7 1 0.000881056 0.001973803 0.001163279 8 1 0.000229923 0.000257097 0.000491435 9 1 -0.000707042 -0.002279166 -0.000434573 10 6 -0.004731406 -0.014228485 -0.005792607 11 6 -0.000285065 -0.002726945 -0.000833621 12 1 -0.000148978 -0.000809593 -0.000713958 13 6 -0.000181792 0.002304909 -0.000198059 14 1 0.000005744 -0.000603905 0.000081124 15 1 -0.000280396 0.000206092 0.000057012 16 1 -0.000322495 0.000254584 -0.000034508 ------------------------------------------------------------------- Cartesian Forces: Max 0.014228485 RMS 0.003412603 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000052( 1) 3 H 1 -0.000135( 2) 2 -0.000370( 16) 4 C 1 -0.000204( 3) 3 -0.000580( 17) 2 0.000138( 30) 0 5 C 4 -0.000937( 4) 1 -0.007696( 18) 3 -0.000751( 31) 0 6 H 5 -0.000549( 5) 4 0.000848( 19) 1 -0.001469( 32) 0 7 H 5 0.000403( 6) 4 -0.001265( 20) 1 0.004022( 33) 0 8 H 4 0.000196( 7) 1 -0.000408( 21) 5 0.000964( 34) 0 9 H 5 0.002094( 8) 4 -0.006948( 22) 1 -0.001617( 35) 0 10 C 5 0.018192( 9) 4 0.001683( 23) 1 -0.006351( 36) 0 11 C 10 -0.000920( 10) 5 -0.001400( 24) 4 0.006414( 37) 0 12 H 10 -0.000544( 11) 5 0.001826( 25) 4 0.000552( 38) 0 13 C 11 -0.000217( 12) 10 -0.007218( 26) 5 -0.004531( 39) 0 14 H 11 0.000214( 13) 10 0.000583( 27) 5 -0.000869( 40) 0 15 H 13 -0.000286( 14) 11 0.000336( 28) 10 -0.000237( 41) 0 16 H 13 0.000274( 15) 11 -0.000313( 29) 10 -0.000511( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018191783 RMS 0.003889097 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 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38186 B2 0.01404 0.38339 B3 0.00926 -0.00066 0.47974 B4 -0.01641 0.01656 0.09762 0.51845 B5 -0.00761 0.00596 0.03132 -0.03668 0.37438 B6 0.00254 -0.00234 -0.00918 0.01780 0.00837 B7 -0.00082 0.00063 0.01107 -0.00191 -0.00404 B8 -0.00137 0.00087 -0.00964 0.01268 0.01051 B9 0.01699 -0.01071 -0.02390 0.04245 -0.01536 B10 -0.02007 0.01739 0.03235 -0.07854 -0.03880 B11 0.00320 -0.00070 -0.01389 0.02093 0.00976 B12 0.00381 -0.00456 -0.07592 0.03569 0.03697 B13 -0.00181 0.00059 0.00507 -0.00797 -0.00422 B14 0.00417 -0.00276 -0.00336 0.00548 -0.00069 B15 -0.00856 0.00908 0.00554 -0.01707 -0.00766 A1 0.00493 0.01948 -0.03336 -0.01562 0.00995 A2 -0.01357 0.01621 0.00936 -0.00706 0.01136 A3 -0.00371 0.00664 0.16505 0.03959 -0.09056 A4 0.00101 0.00054 -0.00526 0.04094 0.00703 A5 0.00150 0.00013 0.00887 0.03762 -0.01674 A6 -0.00122 0.00444 0.04099 -0.03839 -0.00451 A7 0.00836 0.00186 -0.12237 0.10125 0.10430 A8 -0.03133 0.02479 0.40165 -0.31272 -0.43876 A9 -0.03702 0.03737 0.22214 -0.36342 -0.34704 A10 -0.00214 0.00192 0.01373 -0.01697 -0.00224 A11 -0.02016 0.01783 0.01758 -0.12851 -0.08346 A12 -0.00051 0.00039 0.00351 -0.00458 -0.00347 A13 0.00146 -0.00196 0.01394 -0.00395 0.00383 A14 -0.00423 0.00377 0.00246 -0.00081 0.00028 D1 0.00091 0.00561 0.02717 -0.03841 -0.01405 D2 -0.00406 -0.00079 -0.01495 -0.02332 0.00814 D3 0.00238 -0.00065 -0.01257 0.02163 0.01247 D4 -0.00061 0.00133 0.00627 -0.00834 -0.00467 D5 0.00005 0.00004 -0.00186 0.00897 -0.00015 D6 0.00676 -0.00415 0.00776 -0.01751 -0.00375 D7 -0.02044 0.01488 0.18667 -0.11836 -0.17481 D8 0.00933 -0.01076 0.04007 -0.04367 0.01610 D9 0.00031 -0.00011 -0.00036 -0.00380 -0.00270 D10 -0.00703 0.00767 0.13461 -0.23109 -0.16771 D11 0.00089 -0.00161 0.00045 0.00099 0.00195 D12 -0.00453 0.00313 0.03808 0.00582 -0.00808 D13 0.01038 -0.00846 -0.01415 -0.00210 0.01957 B6 B7 B8 B9 B10 B6 0.39135 B7 0.00173 0.38718 B8 -0.00321 -0.00345 0.12988 B9 0.01077 0.00847 -0.04466 0.21884 B10 0.01231 -0.00886 0.00698 0.05198 0.51836 B11 -0.00167 0.00244 0.00367 -0.00552 0.02600 B12 -0.01209 0.00496 -0.01193 -0.02349 0.10443 B13 0.00067 -0.00215 -0.00463 0.01079 -0.00226 B14 0.00101 0.00078 0.00087 -0.00248 0.00827 B15 0.00173 -0.00079 0.00303 0.01007 -0.01864 A1 -0.00512 0.00269 -0.00792 -0.00288 0.00603 A2 -0.00552 0.00765 -0.00518 -0.00465 0.00473 A3 0.03573 -0.03239 0.04354 0.05690 -0.12927 A4 -0.02059 0.00553 -0.00580 -0.00675 -0.00067 A5 0.00173 -0.00179 -0.00387 -0.00674 -0.00414 A6 0.00120 0.00109 0.00102 -0.00228 -0.00061 A7 -0.02547 0.01042 0.83100 -0.11892 0.11899 A8 0.13837 -0.04085 -0.64046 0.52598 -0.49667 A9 0.11841 -0.03465 0.19331 0.43355 -0.26477 A10 0.00056 0.00009 0.00287 0.03877 -0.03950 A11 0.02743 -0.01160 0.04145 0.06294 0.07065 A12 0.00110 -0.00022 0.00000 0.00032 0.03497 A13 -0.00169 0.00057 -0.00374 -0.00719 -0.00840 A14 -0.00069 -0.00177 -0.00335 -0.00636 -0.00313 D1 0.00567 -0.00295 0.00600 -0.01516 0.00019 D2 -0.00359 0.00038 -0.00660 0.01607 0.01099 D3 0.01058 0.00152 0.00695 -0.04231 0.01259 D4 -0.01017 -0.00155 -0.00497 0.02388 0.00016 D5 -0.00022 0.00598 0.00039 -0.00105 -0.00159 D6 0.00238 0.00578 -0.02785 0.01456 0.04491 D7 0.05578 -0.01898 0.11587 0.18739 -0.29086 D8 -0.00637 0.00614 -0.00964 -0.00500 -0.04453 D9 0.00049 -0.00043 -0.00266 -0.00165 0.03223 D10 0.05548 -0.01317 0.10389 0.16811 -0.14003 D11 -0.00079 0.00073 0.00707 -0.00789 0.00267 D12 0.00261 -0.00202 0.00391 -0.01261 -0.03559 D13 -0.00703 0.00438 -0.00958 0.02873 0.00566 B11 B12 B13 B14 B15 B11 0.39224 B12 -0.01482 0.47055 B13 0.00248 0.01161 0.38587 B14 -0.00186 0.00285 0.00239 0.39013 B15 0.00508 0.00988 -0.00170 0.00829 0.38189 A1 -0.00437 0.00844 0.00044 0.00002 0.00275 A2 -0.00285 -0.00012 -0.00013 -0.00107 0.00556 A3 0.03203 0.02939 -0.00807 0.00184 -0.01275 A4 -0.00101 -0.00292 -0.00035 -0.00059 0.00201 A5 -0.00126 0.00093 0.00025 -0.00023 0.00032 A6 0.00039 -0.00014 -0.00025 -0.00060 0.00103 A7 -0.00187 -0.14321 0.01894 0.02104 -0.02013 A8 0.12631 0.41807 -0.04757 -0.02632 -0.00214 A9 0.13198 0.34218 -0.03418 0.00321 -0.03700 A10 -0.01147 0.01618 -0.00333 0.00158 -0.00509 A11 0.03318 0.14392 -0.03444 0.01609 -0.03164 A12 0.00571 -0.03510 0.00113 0.00123 -0.00511 A13 -0.00215 0.04292 -0.00159 0.00123 -0.01492 A14 0.00405 0.04427 0.00346 -0.01631 -0.00210 D1 0.00512 0.04345 -0.00192 0.00159 -0.00746 D2 -0.00470 0.01796 0.00149 0.00110 -0.00175 D3 -0.00101 -0.01082 0.00005 -0.00162 0.00273 D4 0.00197 0.00387 -0.00160 0.00145 -0.00050 D5 0.00199 0.00009 -0.00037 -0.00020 0.00130 D6 -0.04714 0.02376 0.00350 -0.00041 0.00709 D7 0.10810 0.14353 -0.01425 -0.00338 -0.02056 D8 -0.03292 0.04774 -0.00123 -0.00597 0.01245 D9 -0.00025 -0.00172 0.00384 -0.00048 0.00164 D10 0.06373 0.23144 -0.00700 -0.00629 -0.00428 D11 -0.00240 -0.01062 -0.00531 0.00054 -0.00100 D12 0.00242 0.00752 -0.00118 0.00911 0.00513 D13 -0.01058 -0.01955 0.00226 -0.01445 0.00019 A1 A2 A3 A4 A5 A1 0.25649 A2 0.11474 0.28359 A3 -0.03926 -0.00569 0.51059 A4 -0.00185 -0.00040 -0.01903 0.26495 A5 -0.00525 -0.00512 0.03182 0.09190 0.26317 A6 0.00486 0.02332 0.13696 -0.02191 0.00616 A7 -0.04793 -0.03530 0.35803 -0.01883 -0.00765 A8 0.06549 0.05406 -0.66706 0.05543 0.01265 A9 0.04321 0.01051 -0.56649 0.02567 -0.01456 A10 -0.00211 -0.00251 -0.00653 -0.00404 0.00208 A11 0.01723 0.02512 -0.15197 0.00165 -0.00576 A12 0.00132 0.00171 -0.00693 -0.00062 0.00054 A13 -0.00208 -0.00315 -0.01157 0.00054 0.00060 A14 -0.00016 0.00039 0.00836 -0.00050 -0.00033 D1 -0.02262 -0.05588 -0.11606 -0.00188 0.00075 D2 0.03345 -0.03382 -0.09361 -0.00235 -0.00045 D3 0.00291 0.00282 -0.00463 -0.01301 -0.05091 D4 -0.00576 -0.00213 0.00416 0.04899 0.01812 D5 0.00516 -0.01051 -0.03375 -0.00447 0.00415 D6 0.00183 0.00003 -0.01994 0.00112 0.00518 D7 0.02018 -0.02879 -0.27469 -0.00697 0.01515 D8 0.01283 -0.04598 -0.22431 0.00528 0.00313 D9 -0.00024 -0.00059 -0.00089 -0.00007 0.00044 D10 0.02959 -0.01212 -0.46423 0.00920 -0.00514 D11 -0.00023 0.00082 0.00523 0.00086 0.00017 D12 -0.00105 0.00163 -0.02471 -0.00057 -0.00078 D13 -0.00072 -0.00616 -0.00410 0.00103 0.00205 A6 A7 A8 A9 A10 A6 0.29823 A7 0.00276 8.89327 A8 -0.01160 -7.30695 4.74740 A9 -0.01218 1.49251 -2.94994 -0.90013 A10 -0.00108 -0.02097 -0.00280 0.01623 0.19511 A11 -0.00582 0.42405 -1.01832 -0.32754 -0.00553 A12 0.00026 0.01184 -0.05022 -0.04588 -0.00656 A13 0.00085 0.00136 -0.03956 -0.07165 -0.00127 A14 -0.00058 -0.01897 -0.01641 -0.02798 -0.00228 D1 -0.00081 0.05985 -0.31816 -0.16299 -0.00234 D2 0.00138 -0.05004 0.08104 0.15205 0.00021 D3 -0.00896 0.01251 0.04338 0.00045 -0.00715 D4 -0.00438 -0.01395 -0.00336 0.04232 -0.00680 D5 -0.02722 0.00440 -0.01583 -0.01069 0.00022 D6 -0.00091 -0.13064 0.08933 -0.13786 0.06557 D7 -0.00314 0.91703 -1.57310 -0.61905 -0.06231 D8 0.00478 0.09982 -0.06387 0.02993 0.04753 D9 0.00008 -0.12741 0.14963 -0.02399 -0.00503 D10 -0.00380 0.78420 -1.56706 -0.67837 -0.02477 D11 -0.00020 -0.03095 0.04291 0.00719 -0.02628 D12 0.00053 0.03468 -0.16340 -0.21848 -0.00095 D13 0.00137 -0.06583 0.30221 0.20264 0.00537 A11 A12 A13 A14 D1 A11 0.50432 A12 0.13140 0.29767 A13 -0.00588 0.00595 0.26249 A14 -0.01299 -0.02225 0.09023 0.26322 D1 -0.03719 -0.00233 -0.00061 0.00067 0.15071 D2 -0.01748 -0.00035 0.00255 -0.00220 0.11091 D3 0.00121 -0.00087 0.00208 0.00275 0.00070 D4 0.00964 -0.00028 -0.00291 -0.00253 0.00010 D5 -0.00429 0.00016 -0.00010 -0.00074 0.01657 D6 0.03016 -0.00783 0.01210 0.00197 -0.00331 D7 -0.50025 -0.01293 -0.02200 -0.03690 -0.07418 D8 -0.19857 -0.02647 0.03053 -0.04182 0.05990 D9 -0.00223 0.01790 0.00029 0.00068 -0.00042 D10 -0.34244 -0.05073 -0.00796 -0.05169 -0.06237 D11 0.03414 0.02733 -0.00401 0.00452 0.00011 D12 -0.11537 0.00360 -0.02120 -0.05124 -0.00472 D13 0.01580 0.01059 0.05429 0.01394 0.00759 D2 D3 D4 D5 D6 D2 0.22230 D3 -0.00313 0.15139 D4 -0.00358 -0.03128 0.13598 D5 0.03732 -0.01974 -0.01528 0.09902 D6 0.00317 0.00038 -0.00275 0.00008 0.88961 D7 0.20428 -0.08923 -0.04503 -0.00923 -0.91458 D8 0.18165 -0.00740 0.00220 -0.00223 0.26042 D9 0.00003 0.00071 -0.00346 -0.00096 0.22570 D10 0.13499 0.00121 0.01758 -0.00706 -0.01298 D11 -0.00035 -0.00025 -0.00035 -0.00170 0.00282 D12 0.00270 0.00155 0.00014 -0.00034 -0.00781 D13 0.01070 -0.00083 -0.00210 -0.00002 0.00760 D7 D8 D9 D10 D11 D7 1.14225 D8 0.20592 0.94343 D9 -0.21853 -0.13831 0.26512 D10 -0.19665 0.46401 0.00989 0.12765 D11 0.00610 -0.00050 0.00328 -0.05299 0.09900 D12 -0.03978 0.05291 -0.00310 -0.04913 -0.01537 D13 0.15207 0.13094 0.00225 0.26363 -0.01977 D12 D13 D12 0.13845 D13 -0.03439 0.15566 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 148.82032 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 1 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04727 0.00001 -0.00003 0.00006 0.00003 2.04730 B2 2.04788 -0.00001 0.00002 -0.00007 -0.00005 2.04784 B3 2.84075 -0.00001 0.00000 -0.00006 -0.00006 2.84069 B4 2.48978 0.00005 0.00000 0.00011 0.00012 2.48990 B5 2.02417 0.00000 0.00001 0.00005 0.00006 2.02423 B6 2.02952 0.00000 -0.00001 0.00000 -0.00001 2.02950 B7 2.03281 -0.00001 -0.00001 0.00001 0.00000 2.03281 B8 5.84440 0.00001 0.00000 0.00002 0.00003 5.84443 B9 5.04034 -0.00001 -0.00001 -0.00006 -0.00007 5.04027 B10 2.48975 0.00006 0.00000 0.00014 0.00014 2.48989 B11 2.02415 -0.00001 0.00001 -0.00006 -0.00005 2.02410 B12 2.84082 -0.00001 0.00000 -0.00007 -0.00007 2.84075 B13 2.03275 -0.00001 -0.00001 0.00001 0.00000 2.03275 B14 2.04819 -0.00001 0.00001 -0.00005 -0.00004 2.04816 B15 2.04677 0.00000 -0.00003 0.00005 0.00002 2.04679 A1 1.88777 0.00000 0.00000 0.00001 0.00001 1.88778 A2 1.93618 0.00000 0.00000 0.00002 0.00002 1.93620 A3 2.14086 0.00000 0.00000 0.00000 0.00000 2.14086 A4 2.12832 -0.00001 0.00000 -0.00004 -0.00004 2.12828 A5 2.13135 -0.00001 0.00000 -0.00003 -0.00003 2.13132 A6 2.03785 0.00000 0.00000 0.00002 0.00002 2.03786 A7 1.90080 0.00000 0.00000 0.00001 0.00001 1.90082 A8 1.55577 -0.00001 0.00000 0.00003 0.00003 1.55579 A9 1.55577 0.00000 0.00000 0.00001 0.00001 1.55577 A10 1.36898 0.00002 0.00000 0.00009 0.00009 1.36907 A11 2.14085 0.00001 0.00000 0.00001 0.00001 2.14085 A12 2.09245 0.00000 0.00000 -0.00002 -0.00002 2.09243 A13 1.94454 0.00000 0.00000 0.00002 0.00002 1.94456 A14 1.93614 0.00002 0.00000 0.00007 0.00007 1.93621 D1 2.13771 0.00003 0.00001 0.00013 0.00014 2.13784 D2 0.68899 0.00001 0.00000 0.00000 0.00000 0.68899 D3 -0.16673 -0.00003 0.00000 -0.00014 -0.00015 -0.16688 D4 2.98726 0.00003 0.00000 0.00014 0.00014 2.98740 D5 2.97532 -0.00001 0.00000 -0.00007 -0.00007 2.97525 D6 1.14582 -0.00003 0.00000 -0.00006 -0.00006 1.14576 D7 1.15588 -0.00001 0.00000 -0.00002 -0.00002 1.15585 D8 -0.96942 0.00000 0.00000 0.00004 0.00004 -0.96939 D9 1.17577 -0.00002 0.00000 -0.00002 -0.00002 1.17575 D10 1.15583 -0.00002 0.00000 0.00000 0.00000 1.15583 D11 -1.81441 0.00000 0.00000 0.00000 0.00000 -1.81441 D12 -3.48972 0.00003 0.00000 0.00011 0.00011 -3.48961 D13 0.68906 -0.00005 0.00000 -0.00016 -0.00016 0.68890 Item Value Threshold Pt 39 Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000159 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in energy=-5.890586D-10 Optimization completed. -- Optimized point # 39 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0834 -DE/DX = 0.0001 ! ! B2 1.0837 -DE/DX = -0.0001 ! ! B3 1.5032 -DE/DX = -0.0002 ! ! B4 1.3176 -DE/DX = -0.0009 ! ! B5 1.0712 -DE/DX = -0.0005 ! ! B6 1.074 -DE/DX = 0.0004 ! ! B7 1.0757 -DE/DX = 0.0002 ! ! B8 3.0927 -DE/DX = 0.0021 ! ! B9 2.6672 -DE/DX = 0.0182 ! ! B10 1.3176 -DE/DX = -0.0009 ! ! B11 1.0711 -DE/DX = -0.0005 ! ! B12 1.5033 -DE/DX = -0.0002 ! ! B13 1.0757 -DE/DX = 0.0002 ! ! B14 1.0838 -DE/DX = -0.0003 ! ! B15 1.0831 -DE/DX = 0.0003 ! ! A1 108.162 -DE/DX = -0.0004 ! ! A2 110.9358 -DE/DX = -0.0006 ! ! A3 122.662 -DE/DX = -0.0077 ! ! A4 121.9415 -DE/DX = 0.0008 ! ! A5 122.1158 -DE/DX = -0.0013 ! ! A6 116.7609 -DE/DX = -0.0004 ! ! A7 108.9088 -DE/DX = -0.0069 ! ! A8 89.1404 -DE/DX = 0.0017 ! ! A9 89.1393 -DE/DX = -0.0014 ! ! A10 78.4419 -DE/DX = 0.0018 ! ! A11 122.6619 -DE/DX = -0.0072 ! ! A12 119.8875 -DE/DX = 0.0006 ! ! A13 111.4149 -DE/DX = 0.0003 ! ! A14 110.9366 -DE/DX = -0.0003 ! ! D1 122.4895 -DE/DX = 0.0001 ! ! D2 39.476 -DE/DX = -0.0008 ! ! D3 -9.5615 -DE/DX = -0.0015 ! ! D4 171.1656 -DE/DX = 0.004 ! ! D5 170.4692 -DE/DX = 0.001 ! ! D6 65.6474 -DE/DX = -0.0016 ! ! D7 66.2255 -DE/DX = -0.0064 ! ! D8 -55.5417 -DE/DX = 0.0064 ! ! D9 67.3655 -DE/DX = 0.0006 ! ! D10 66.2244 -DE/DX = -0.0045 ! ! D11 -103.9581 -DE/DX = -0.0009 ! ! D12 -199.9399 -DE/DX = -0.0002 ! ! D13 39.4713 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.68462 NET REACTION COORDINATE UP TO THIS POINT = 3.89626 # OF POINTS ALONG THE PATH = 39 # 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 H 1 1.085119( 1) 3 3 H 1 1.082437( 2) 2 108.135( 16) 4 4 C 1 1.503581( 3) 3 110.893( 17) 2 122.367( 30) 0 5 5 C 4 1.317400( 4) 1 122.730( 18) 3 39.205( 31) 0 6 6 H 5 1.070227( 5) 4 121.948( 19) 1 -9.112( 32) 0 7 7 H 5 1.074604( 6) 4 122.101( 20) 1 171.519( 33) 0 8 8 H 4 1.076305( 7) 1 116.742( 21) 5 170.835( 34) 0 9 9 H 5 3.115626( 8) 4 108.394( 22) 1 65.677( 35) 0 10 10 C 5 2.685212( 9) 4 88.839( 23) 1 66.276( 36) 0 11 11 C 10 1.317512( 10) 5 88.829( 24) 4 -55.505( 37) 0 12 12 H 10 1.070191( 11) 5 78.270( 25) 4 67.495( 38) 0 13 13 C 11 1.503560( 12) 10 122.749( 26) 5 66.270( 39) 0 14 14 H 11 1.076397( 13) 10 119.886( 27) 5 -104.289( 40) 0 15 15 H 13 1.083003( 14) 11 111.368( 28) 10 -200.329( 41) 0 16 16 H 13 1.084971( 15) 11 110.887( 29) 10 39.187( 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 1 0 0.000000 0.000000 1.085119 3 1 0 1.028665 0.000000 -0.336923 4 6 0 -0.743653 1.186476 -0.547731 5 6 0 -0.568708 1.632213 -1.775026 6 1 0 0.214806 1.264763 -2.404687 7 1 0 -1.196728 2.392941 -2.201240 8 1 0 -1.545987 1.575596 0.054996 9 1 0 -1.577821 -0.543069 -3.764238 10 6 0 -1.636394 -0.652032 -2.698406 11 6 0 -0.731884 -1.320533 -2.012253 12 1 0 -2.479900 -0.192884 -2.226189 13 6 0 -0.693260 -1.328543 -0.509210 14 1 0 0.106540 -1.764809 -2.520479 15 1 0 -0.136928 -2.178294 -0.133296 16 1 0 -1.695834 -1.371747 -0.096729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085119 0.000000 3 H 1.082437 1.755094 0.000000 4 C 1.503581 2.151034 2.143193 0.000000 5 C 2.477553 3.341853 2.698863 1.317400 0.000000 6 H 2.725488 3.718133 2.556881 2.091186 1.070227 7 H 3.464647 4.237744 3.762209 2.096408 1.074604 8 H 2.208077 2.435925 3.043836 1.076305 2.075395 9 H 4.117515 5.128422 4.339952 3.746075 3.115626 10 C 3.222472 4.173487 3.619985 2.966902 2.685212 11 C 2.515676 3.445748 2.765877 2.903457 2.966751 12 H 3.338117 4.141481 3.989556 2.781080 2.680892 13 C 1.582697 2.188041 2.181682 2.515819 3.222403 14 H 3.078753 4.015749 2.955128 3.650295 3.542799 15 H 2.186660 2.499650 2.478919 3.444061 4.171532 16 H 2.183323 2.480788 3.059784 2.766687 3.620894 6 7 8 9 10 6 H 0.000000 7 H 1.818407 0.000000 8 H 3.040896 2.425002 0.000000 9 H 2.886200 3.347887 4.367643 0.000000 10 C 2.680918 3.116463 3.542842 1.072987 0.000000 11 C 2.781004 3.747223 3.650185 2.095116 1.317512 12 H 3.068882 2.886805 3.033730 1.817132 1.070191 13 C 3.338061 4.118966 3.078879 3.463325 2.477851 14 H 3.033717 4.368902 4.530147 2.424182 2.075512 15 H 4.139756 5.127939 4.014050 4.234840 3.340309 16 H 3.991040 4.341767 2.955047 3.761815 2.700045 11 12 13 14 15 11 C 0.000000 12 H 2.091152 0.000000 13 C 1.503560 2.725769 0.000000 14 H 1.076397 3.040926 2.207988 0.000000 15 H 2.149467 3.716392 1.083003 2.434931 0.000000 16 H 2.145007 2.557161 1.084971 3.045918 1.755576 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.1354 H2-C1-C4=111.3635 H3-C1-C4=110.8934 C1-C4-C5=122.7298 C4-C5-H6=121.9484 C4-C5-H7=122.1006 H6-C5-H7=115.9482 C1-C4-H8=116.7424 C5-C4-H8=119.8919 C4-C5-H9=108.3944 H6-C5-H9= 67.7759 H7-C5-H9= 92.9658 C4-C5-C10= 88.8386 H6-C5-C10= 78.2705 H7-C5-C10=103.4998 H9-C5-C10= 19.5646 C5-C10-C11= 88.8291 C5-C10-H12= 78.2695 C11-C10-H12=121.938 C10-C11-C13=122.7486 C10-C11-H14=119.8861 C13-C11-H14=116.7299 C11-C13-H15=111.3682 C11-C13-H16=110.8867 H15-C13-H16=108.1483 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 -0.762435 1.220669 -0.212588 2 1 0 -1.236418 2.111208 0.187116 3 1 0 -0.816725 1.266030 -1.292711 4 6 0 -1.419247 -0.028779 0.305324 5 6 0 -1.308771 -1.194364 -0.298620 6 1 0 -0.864567 -1.290280 -1.267572 7 1 0 -1.667509 -2.104355 0.146348 8 1 0 -1.867026 0.028785 1.282368 9 1 0 1.667605 -2.102639 -0.145820 10 6 0 1.309186 -1.194162 0.298595 11 6 0 1.419259 -0.028422 -0.305368 12 1 0 0.864993 -1.290068 1.267513 13 6 0 0.762194 1.221015 0.212190 14 1 0 1.867118 0.029233 -1.282471 15 1 0 1.235104 2.109858 -0.186822 16 1 0 0.816302 1.266483 1.294856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5948209 3.6761854 2.3343323 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 229.3801749440 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) = -231.674300494 A.U. after 13 cycles Convg = 0.1817D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000936082 -0.000823753 -0.000926103 2 1 0.000179925 -0.000037813 -0.001123161 3 1 0.000637113 -0.000008499 -0.000529979 4 6 0.000317346 0.002490891 0.001997536 5 6 0.004182998 0.013543896 0.006893504 6 1 0.000534393 0.000770512 -0.000135639 7 1 0.001080181 0.001528378 0.001317520 8 1 0.000539007 0.000092380 0.000233799 9 1 -0.000594388 -0.002065234 -0.001382612 10 6 -0.003794930 -0.014205856 -0.004853432 11 6 -0.000065751 -0.002970842 -0.001181681 12 1 -0.000753841 -0.000465685 -0.000348537 13 6 -0.001803571 0.002536832 -0.000004345 14 1 -0.000380286 -0.000371941 0.000302627 15 1 0.000008348 -0.000295822 0.000269837 16 1 0.000849536 0.000282558 -0.000529332 ------------------------------------------------------------------- Cartesian Forces: Max 0.014205856 RMS 0.003349027 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.001123( 1) 3 H 1 0.000770( 2) 2 -0.000369( 16) 4 C 1 -0.000312( 3) 3 -0.000538( 17) 2 0.000074( 30) 0 5 C 4 -0.001002( 4) 1 -0.007608( 18) 3 -0.000754( 31) 0 6 H 5 0.000206( 5) 4 0.000831( 19) 1 -0.001421( 32) 0 7 H 5 -0.000072( 6) 4 -0.001267( 20) 1 0.003786( 33) 0 8 H 4 -0.000237( 7) 1 -0.000392( 21) 5 0.000927( 34) 0 9 H 5 0.002517( 8) 4 -0.001762( 22) 1 -0.001805( 35) 0 10 C 5 0.017722( 9) 4 -0.001898( 23) 1 -0.005217( 36) 0 11 C 10 -0.001135( 10) 5 0.000067( 24) 4 0.006622( 37) 0 12 H 10 0.000241( 11) 5 0.001786( 25) 4 0.000520( 38) 0 13 C 11 -0.000301( 12) 10 -0.007159( 26) 5 -0.003835( 39) 0 14 H 11 -0.000286( 13) 10 0.000534( 27) 5 -0.000835( 40) 0 15 H 13 0.000330( 14) 11 0.000332( 28) 10 -0.000302( 41) 0 16 H 13 -0.000998( 15) 11 -0.000336( 29) 10 -0.000469( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017721507 RMS 0.003640334 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38186 B2 0.01404 0.38339 B3 0.00926 -0.00066 0.47974 B4 -0.01641 0.01656 0.09762 0.51845 B5 -0.00761 0.00596 0.03132 -0.03668 0.37438 B6 0.00254 -0.00234 -0.00918 0.01780 0.00837 B7 -0.00082 0.00063 0.01107 -0.00191 -0.00404 B8 -0.00137 0.00087 -0.00964 0.01268 0.01051 B9 0.01699 -0.01071 -0.02390 0.04245 -0.01536 B10 -0.02007 0.01739 0.03235 -0.07854 -0.03880 B11 0.00320 -0.00070 -0.01389 0.02093 0.00976 B12 0.00381 -0.00456 -0.07592 0.03569 0.03697 B13 -0.00181 0.00059 0.00507 -0.00797 -0.00422 B14 0.00417 -0.00276 -0.00336 0.00548 -0.00069 B15 -0.00856 0.00908 0.00554 -0.01707 -0.00766 A1 0.00493 0.01948 -0.03336 -0.01562 0.00995 A2 -0.01357 0.01621 0.00936 -0.00706 0.01136 A3 -0.00371 0.00664 0.16505 0.03959 -0.09056 A4 0.00101 0.00054 -0.00526 0.04094 0.00703 A5 0.00150 0.00013 0.00887 0.03762 -0.01674 A6 -0.00122 0.00444 0.04099 -0.03839 -0.00451 A7 0.00836 0.00186 -0.12237 0.10125 0.10430 A8 -0.03133 0.02479 0.40165 -0.31272 -0.43876 A9 -0.03702 0.03737 0.22214 -0.36342 -0.34704 A10 -0.00214 0.00192 0.01373 -0.01697 -0.00224 A11 -0.02016 0.01783 0.01758 -0.12851 -0.08346 A12 -0.00051 0.00039 0.00351 -0.00458 -0.00347 A13 0.00146 -0.00196 0.01394 -0.00395 0.00383 A14 -0.00423 0.00377 0.00246 -0.00081 0.00028 D1 0.00091 0.00561 0.02717 -0.03841 -0.01405 D2 -0.00406 -0.00079 -0.01495 -0.02332 0.00814 D3 0.00238 -0.00065 -0.01257 0.02163 0.01247 D4 -0.00061 0.00133 0.00627 -0.00834 -0.00467 D5 0.00005 0.00004 -0.00186 0.00897 -0.00015 D6 0.00676 -0.00415 0.00776 -0.01751 -0.00375 D7 -0.02044 0.01488 0.18667 -0.11836 -0.17481 D8 0.00933 -0.01076 0.04007 -0.04367 0.01610 D9 0.00031 -0.00011 -0.00036 -0.00380 -0.00270 D10 -0.00703 0.00767 0.13461 -0.23109 -0.16771 D11 0.00089 -0.00161 0.00045 0.00099 0.00195 D12 -0.00453 0.00313 0.03808 0.00582 -0.00808 D13 0.01038 -0.00846 -0.01415 -0.00210 0.01957 B6 B7 B8 B9 B10 B6 0.39135 B7 0.00173 0.38718 B8 -0.00321 -0.00345 0.12988 B9 0.01077 0.00847 -0.04466 0.21884 B10 0.01231 -0.00886 0.00698 0.05198 0.51836 B11 -0.00167 0.00244 0.00367 -0.00552 0.02600 B12 -0.01209 0.00496 -0.01193 -0.02349 0.10443 B13 0.00067 -0.00215 -0.00463 0.01079 -0.00226 B14 0.00101 0.00078 0.00087 -0.00248 0.00827 B15 0.00173 -0.00079 0.00303 0.01007 -0.01864 A1 -0.00512 0.00269 -0.00792 -0.00288 0.00603 A2 -0.00552 0.00765 -0.00518 -0.00465 0.00473 A3 0.03573 -0.03239 0.04354 0.05690 -0.12927 A4 -0.02059 0.00553 -0.00580 -0.00675 -0.00067 A5 0.00173 -0.00179 -0.00387 -0.00674 -0.00414 A6 0.00120 0.00109 0.00102 -0.00228 -0.00061 A7 -0.02547 0.01042 0.83100 -0.11892 0.11899 A8 0.13837 -0.04085 -0.64046 0.52598 -0.49667 A9 0.11841 -0.03465 0.19331 0.43355 -0.26477 A10 0.00056 0.00009 0.00287 0.03877 -0.03950 A11 0.02743 -0.01160 0.04145 0.06294 0.07065 A12 0.00110 -0.00022 0.00000 0.00032 0.03497 A13 -0.00169 0.00057 -0.00374 -0.00719 -0.00840 A14 -0.00069 -0.00177 -0.00335 -0.00636 -0.00313 D1 0.00567 -0.00295 0.00600 -0.01516 0.00019 D2 -0.00359 0.00038 -0.00660 0.01607 0.01099 D3 0.01058 0.00152 0.00695 -0.04231 0.01259 D4 -0.01017 -0.00155 -0.00497 0.02388 0.00016 D5 -0.00022 0.00598 0.00039 -0.00105 -0.00159 D6 0.00238 0.00578 -0.02785 0.01456 0.04491 D7 0.05578 -0.01898 0.11587 0.18739 -0.29086 D8 -0.00637 0.00614 -0.00964 -0.00500 -0.04453 D9 0.00049 -0.00043 -0.00266 -0.00165 0.03223 D10 0.05548 -0.01317 0.10389 0.16811 -0.14003 D11 -0.00079 0.00073 0.00707 -0.00789 0.00267 D12 0.00261 -0.00202 0.00391 -0.01261 -0.03559 D13 -0.00703 0.00438 -0.00958 0.02873 0.00566 B11 B12 B13 B14 B15 B11 0.39224 B12 -0.01482 0.47055 B13 0.00248 0.01161 0.38587 B14 -0.00186 0.00285 0.00239 0.39013 B15 0.00508 0.00988 -0.00170 0.00829 0.38189 A1 -0.00437 0.00844 0.00044 0.00002 0.00275 A2 -0.00285 -0.00012 -0.00013 -0.00107 0.00556 A3 0.03203 0.02939 -0.00807 0.00184 -0.01275 A4 -0.00101 -0.00292 -0.00035 -0.00059 0.00201 A5 -0.00126 0.00093 0.00025 -0.00023 0.00032 A6 0.00039 -0.00014 -0.00025 -0.00060 0.00103 A7 -0.00187 -0.14321 0.01894 0.02104 -0.02013 A8 0.12631 0.41807 -0.04757 -0.02632 -0.00214 A9 0.13198 0.34218 -0.03418 0.00321 -0.03700 A10 -0.01147 0.01618 -0.00333 0.00158 -0.00509 A11 0.03318 0.14392 -0.03444 0.01609 -0.03164 A12 0.00571 -0.03510 0.00113 0.00123 -0.00511 A13 -0.00215 0.04292 -0.00159 0.00123 -0.01492 A14 0.00405 0.04427 0.00346 -0.01631 -0.00210 D1 0.00512 0.04345 -0.00192 0.00159 -0.00746 D2 -0.00470 0.01796 0.00149 0.00110 -0.00175 D3 -0.00101 -0.01082 0.00005 -0.00162 0.00273 D4 0.00197 0.00387 -0.00160 0.00145 -0.00050 D5 0.00199 0.00009 -0.00037 -0.00020 0.00130 D6 -0.04714 0.02376 0.00350 -0.00041 0.00709 D7 0.10810 0.14353 -0.01425 -0.00338 -0.02056 D8 -0.03292 0.04774 -0.00123 -0.00597 0.01245 D9 -0.00025 -0.00172 0.00384 -0.00048 0.00164 D10 0.06373 0.23144 -0.00700 -0.00629 -0.00428 D11 -0.00240 -0.01062 -0.00531 0.00054 -0.00100 D12 0.00242 0.00752 -0.00118 0.00911 0.00513 D13 -0.01058 -0.01955 0.00226 -0.01445 0.00019 A1 A2 A3 A4 A5 A1 0.25649 A2 0.11474 0.28359 A3 -0.03926 -0.00569 0.51059 A4 -0.00185 -0.00040 -0.01903 0.26495 A5 -0.00525 -0.00512 0.03182 0.09190 0.26317 A6 0.00486 0.02332 0.13696 -0.02191 0.00616 A7 -0.04793 -0.03530 0.35803 -0.01883 -0.00765 A8 0.06549 0.05406 -0.66706 0.05543 0.01265 A9 0.04321 0.01051 -0.56649 0.02567 -0.01456 A10 -0.00211 -0.00251 -0.00653 -0.00404 0.00208 A11 0.01723 0.02512 -0.15197 0.00165 -0.00576 A12 0.00132 0.00171 -0.00693 -0.00062 0.00054 A13 -0.00208 -0.00315 -0.01157 0.00054 0.00060 A14 -0.00016 0.00039 0.00836 -0.00050 -0.00033 D1 -0.02262 -0.05588 -0.11606 -0.00188 0.00075 D2 0.03345 -0.03382 -0.09361 -0.00235 -0.00045 D3 0.00291 0.00282 -0.00463 -0.01301 -0.05091 D4 -0.00576 -0.00213 0.00416 0.04899 0.01812 D5 0.00516 -0.01051 -0.03375 -0.00447 0.00415 D6 0.00183 0.00003 -0.01994 0.00112 0.00518 D7 0.02018 -0.02879 -0.27469 -0.00697 0.01515 D8 0.01283 -0.04598 -0.22431 0.00528 0.00313 D9 -0.00024 -0.00059 -0.00089 -0.00007 0.00044 D10 0.02959 -0.01212 -0.46423 0.00920 -0.00514 D11 -0.00023 0.00082 0.00523 0.00086 0.00017 D12 -0.00105 0.00163 -0.02471 -0.00057 -0.00078 D13 -0.00072 -0.00616 -0.00410 0.00103 0.00205 A6 A7 A8 A9 A10 A6 0.29823 A7 0.00276 8.89327 A8 -0.01160 -7.30695 4.74740 A9 -0.01218 1.49251 -2.94994 -0.90013 A10 -0.00108 -0.02097 -0.00280 0.01623 0.19511 A11 -0.00582 0.42405 -1.01832 -0.32754 -0.00553 A12 0.00026 0.01184 -0.05022 -0.04588 -0.00656 A13 0.00085 0.00136 -0.03956 -0.07165 -0.00127 A14 -0.00058 -0.01897 -0.01641 -0.02798 -0.00228 D1 -0.00081 0.05985 -0.31816 -0.16299 -0.00234 D2 0.00138 -0.05004 0.08104 0.15205 0.00021 D3 -0.00896 0.01251 0.04338 0.00045 -0.00715 D4 -0.00438 -0.01395 -0.00336 0.04232 -0.00680 D5 -0.02722 0.00440 -0.01583 -0.01069 0.00022 D6 -0.00091 -0.13064 0.08933 -0.13786 0.06557 D7 -0.00314 0.91703 -1.57310 -0.61905 -0.06231 D8 0.00478 0.09982 -0.06387 0.02993 0.04753 D9 0.00008 -0.12741 0.14963 -0.02399 -0.00503 D10 -0.00380 0.78420 -1.56706 -0.67837 -0.02477 D11 -0.00020 -0.03095 0.04291 0.00719 -0.02628 D12 0.00053 0.03468 -0.16340 -0.21848 -0.00095 D13 0.00137 -0.06583 0.30221 0.20264 0.00537 A11 A12 A13 A14 D1 A11 0.50432 A12 0.13140 0.29767 A13 -0.00588 0.00595 0.26249 A14 -0.01299 -0.02225 0.09023 0.26322 D1 -0.03719 -0.00233 -0.00061 0.00067 0.15071 D2 -0.01748 -0.00035 0.00255 -0.00220 0.11091 D3 0.00121 -0.00087 0.00208 0.00275 0.00070 D4 0.00964 -0.00028 -0.00291 -0.00253 0.00010 D5 -0.00429 0.00016 -0.00010 -0.00074 0.01657 D6 0.03016 -0.00783 0.01210 0.00197 -0.00331 D7 -0.50025 -0.01293 -0.02200 -0.03690 -0.07418 D8 -0.19857 -0.02647 0.03053 -0.04182 0.05990 D9 -0.00223 0.01790 0.00029 0.00068 -0.00042 D10 -0.34244 -0.05073 -0.00796 -0.05169 -0.06237 D11 0.03414 0.02733 -0.00401 0.00452 0.00011 D12 -0.11537 0.00360 -0.02120 -0.05124 -0.00472 D13 0.01580 0.01059 0.05429 0.01394 0.00759 D2 D3 D4 D5 D6 D2 0.22230 D3 -0.00313 0.15139 D4 -0.00358 -0.03128 0.13598 D5 0.03732 -0.01974 -0.01528 0.09902 D6 0.00317 0.00038 -0.00275 0.00008 0.88961 D7 0.20428 -0.08923 -0.04503 -0.00923 -0.91458 D8 0.18165 -0.00740 0.00220 -0.00223 0.26042 D9 0.00003 0.00071 -0.00346 -0.00096 0.22570 D10 0.13499 0.00121 0.01758 -0.00706 -0.01298 D11 -0.00035 -0.00025 -0.00035 -0.00170 0.00282 D12 0.00270 0.00155 0.00014 -0.00034 -0.00781 D13 0.01070 -0.00083 -0.00210 -0.00002 0.00760 D7 D8 D9 D10 D11 D7 1.14225 D8 0.20592 0.94343 D9 -0.21853 -0.13831 0.26512 D10 -0.19665 0.46401 0.00989 0.12765 D11 0.00610 -0.00050 0.00328 -0.05299 0.09900 D12 -0.03978 0.05291 -0.00310 -0.04913 -0.01537 D13 0.15207 0.13094 0.00225 0.26363 -0.01977 D12 D13 D12 0.13845 D13 -0.03439 0.15566 ANGLE THETA= 135.75046 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 1 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05058 -0.00122 0.00000 -0.00236 -0.00236 2.04822 B2 2.04551 0.00093 0.00000 0.00184 0.00184 2.04735 B3 2.84136 0.00000 0.00000 0.00014 0.00014 2.84150 B4 2.48952 0.00005 0.00000 -0.00011 -0.00011 2.48942 B5 2.02244 0.00077 0.00000 0.00119 0.00119 2.02362 B6 2.03071 -0.00049 0.00000 -0.00083 -0.00083 2.02988 B7 2.03392 -0.00045 0.00000 -0.00084 -0.00084 2.03308 B8 5.88768 0.00059 0.00000 0.00076 0.00076 5.88843 B9 5.07431 0.00017 0.00000 0.00012 0.00012 5.07443 B10 2.48974 -0.00017 0.00000 -0.00030 -0.00030 2.48944 B11 2.02237 0.00077 0.00000 0.00152 0.00152 2.02389 B12 2.84132 0.00000 0.00000 0.00019 0.00019 2.84151 B13 2.03410 -0.00050 0.00000 -0.00099 -0.00099 2.03310 B14 2.04658 0.00064 0.00000 0.00128 0.00128 2.04785 B15 2.05030 -0.00132 0.00000 -0.00255 -0.00255 2.04774 A1 1.88732 0.00000 0.00000 -0.00003 -0.00003 1.88729 A2 1.93545 -0.00001 0.00000 -0.00011 -0.00011 1.93534 A3 2.14204 0.00005 0.00000 0.00004 0.00004 2.14208 A4 2.12840 -0.00003 0.00000 -0.00001 -0.00001 2.12840 A5 2.13106 0.00000 0.00000 0.00008 0.00008 2.13114 A6 2.03754 -0.00002 0.00000 -0.00007 -0.00007 2.03747 A7 1.89184 0.00079 0.00000 0.00033 0.00033 1.89217 A8 1.55053 -0.00025 0.00000 0.00000 0.00000 1.55052 A9 1.55036 0.00017 0.00000 0.00009 0.00009 1.55046 A10 1.36606 0.00002 0.00000 -0.00007 -0.00007 1.36599 A11 2.14237 -0.00014 0.00000 -0.00018 -0.00018 2.14219 A12 2.09241 0.00002 0.00000 0.00004 0.00004 2.09245 A13 1.94374 -0.00004 0.00000 -0.00020 -0.00020 1.94354 A14 1.93534 0.00003 0.00000 0.00004 0.00004 1.93538 D1 2.13570 0.00000 0.00000 -0.00023 -0.00023 2.13547 D2 0.68426 -0.00004 0.00000 0.00008 0.00008 0.68434 D3 -0.15904 -0.00001 0.00000 -0.00001 -0.00001 -0.15904 D4 2.99357 0.00000 0.00000 -0.00032 -0.00032 2.99325 D5 2.98163 0.00001 0.00000 -0.00010 -0.00010 2.98153 D6 1.14628 -0.00004 0.00000 -0.00007 -0.00007 1.14621 D7 1.15673 0.00004 0.00000 -0.00011 -0.00011 1.15662 D8 -0.96875 -0.00003 0.00000 -0.00005 -0.00005 -0.96880 D9 1.17801 0.00007 0.00000 0.00013 0.00013 1.17814 D10 1.15664 0.00005 0.00000 -0.00004 -0.00004 1.15659 D11 -1.82018 0.00001 0.00000 0.00008 0.00008 -1.82010 D12 -3.49641 0.00000 0.00000 -0.00006 -0.00006 -3.49647 D13 0.68394 0.00001 0.00000 0.00031 0.00031 0.68425 Item Value Threshold Pt 40 Converged? Maximum Force 0.001316 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.002555 0.001800 NO RMS Displacement 0.000764 0.001200 YES Predicted change in energy=-4.917773D-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 H 1 1.083870( 1) 3 3 H 1 1.083413( 2) 2 108.134( 16) 4 4 C 1 1.503654( 3) 3 110.887( 17) 2 122.353( 30) 0 5 5 C 4 1.317344( 4) 1 122.732( 18) 3 39.210( 31) 0 6 6 H 5 1.070855( 5) 4 121.948( 19) 1 -9.112( 32) 0 7 7 H 5 1.074165( 6) 4 122.105( 20) 1 171.501( 33) 0 8 8 H 4 1.075859( 7) 1 116.738( 21) 5 170.829( 34) 0 9 9 H 5 3.116026( 8) 4 108.413( 22) 1 65.673( 35) 0 10 10 C 5 2.685275( 9) 4 88.838( 23) 1 66.270( 36) 0 11 11 C 10 1.317353( 10) 5 88.835( 24) 4 -55.508( 37) 0 12 12 H 10 1.070997( 11) 5 78.266( 25) 4 67.503( 38) 0 13 13 C 11 1.503662( 12) 10 122.738( 26) 5 66.268( 39) 0 14 14 H 11 1.075871( 13) 10 119.888( 27) 5 -104.284( 40) 0 15 15 H 13 1.083678( 14) 11 111.357( 28) 10 -200.333( 41) 0 16 16 H 13 1.083619( 15) 11 110.889( 29) 10 39.204( 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 1 0 0.000000 0.000000 1.083870 3 1 0 1.029603 0.000000 -0.337197 4 6 0 -0.743446 1.186760 -0.547600 5 6 0 -0.568427 1.632661 -1.774766 6 1 0 0.215485 1.264963 -2.404853 7 1 0 -1.196187 2.393060 -2.200842 8 1 0 -1.545432 1.575676 0.054922 9 1 0 -1.577622 -0.541853 -3.765401 10 6 0 -1.636292 -0.651408 -2.698561 11 6 0 -0.731977 -1.320114 -2.012656 12 1 0 -2.480403 -0.191800 -2.226045 13 6 0 -0.693520 -1.328273 -0.509508 14 1 0 0.106026 -1.764120 -2.520700 15 1 0 -0.137033 -2.178777 -0.133579 16 1 0 -1.694869 -1.371613 -0.097618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083870 0.000000 3 H 1.083413 1.754854 0.000000 4 C 1.503654 2.150071 2.143915 0.000000 5 C 2.477596 3.340732 2.699238 1.317344 0.000000 6 H 2.725781 3.717224 2.556975 2.091662 1.070855 7 H 3.464290 4.236381 3.762186 2.096030 1.074165 8 H 2.207744 2.435128 3.044227 1.075859 2.074981 9 H 4.118342 5.128150 4.340946 3.746758 3.116026 10 C 3.222424 4.172357 3.620410 2.966929 2.685275 11 C 2.515805 3.444846 2.766411 2.903607 2.966854 12 H 3.338332 4.140618 3.990573 2.781119 2.681037 13 C 1.582681 2.187266 2.182465 2.515817 3.222368 14 H 3.078521 4.014509 2.955131 3.649989 3.542517 15 H 2.187165 2.499606 2.479833 3.444705 4.172129 16 H 2.182529 2.479882 3.059651 2.766399 3.620408 6 7 8 9 10 6 H 0.000000 7 H 1.818527 0.000000 8 H 3.041030 2.424574 0.000000 9 H 2.886331 3.347694 4.368048 0.000000 10 C 2.681010 3.116120 3.542574 1.074054 0.000000 11 C 2.781030 3.746808 3.649958 2.095930 1.317353 12 H 3.069518 2.886407 3.033307 1.818562 1.070997 13 C 3.338188 4.118447 3.078515 3.464236 2.477684 14 H 3.033273 4.368091 4.529391 2.424436 2.074954 15 H 4.140326 5.128068 4.014354 4.236148 3.340624 16 H 3.990528 4.341082 2.955015 3.762297 2.699450 11 12 13 14 15 11 C 0.000000 12 H 2.091799 0.000000 13 C 1.503662 2.725990 0.000000 14 H 1.075871 3.041156 2.207743 0.000000 15 H 2.149928 3.717240 1.083678 2.435029 0.000000 16 H 2.144104 2.557190 1.083619 3.044439 1.754895 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.1337 H2-C1-C4=111.3571 H3-C1-C4=110.8868 C1-C4-C5=122.7321 C4-C5-H6=121.9481 C4-C5-H7=122.1051 H6-C5-H7=115.9442 C1-C4-H8=116.7384 C5-C4-H8=119.8928 C4-C5-H9=108.4131 H6-C5-H9= 67.7641 H7-C5-H9= 92.9422 C4-C5-C10= 88.8384 H6-C5-C10= 78.2657 H7-C5-C10=103.4894 H9-C5-C10= 19.5836 C5-C10-C11= 88.8345 C5-C10-H12= 78.2657 C11-C10-H12=121.9488 C10-C11-C13=122.7383 C10-C11-H14=119.8883 C13-C11-H14=116.7369 C11-C13-H15=111.3568 C11-C13-H16=110.889 H15-C13-H16=108.1364 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 -0.762428 1.220771 -0.212431 2 1 0 -1.236004 2.110204 0.186829 3 1 0 -0.816860 1.266172 -1.293523 4 6 0 -1.419320 -0.028753 0.305408 5 6 0 -1.308882 -1.194277 -0.298540 6 1 0 -0.864397 -1.290234 -1.268053 7 1 0 -1.667246 -2.103976 0.146267 8 1 0 -1.866847 0.028782 1.282076 9 1 0 1.667635 -2.103558 -0.146348 10 6 0 1.309174 -1.194060 0.298522 11 6 0 1.419319 -0.028475 -0.305383 12 1 0 0.864646 -1.290196 1.268155 13 6 0 0.762173 1.220954 0.212387 14 1 0 1.866870 0.029134 -1.282049 15 1 0 1.235516 2.110298 -0.186826 16 1 0 0.816481 1.266413 1.293689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5949850 3.6760696 2.3343280 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 229.3809175718 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) = -231.674307144 A.U. after 9 cycles Convg = 0.4251D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318079 -0.000774117 -0.001961787 2 1 0.000186103 -0.000063089 -0.000255114 3 1 -0.000018097 -0.000021309 -0.000336197 4 6 0.000585244 0.002305559 0.001850395 5 6 0.004701792 0.013173669 0.006668517 6 1 0.000195175 0.000933440 0.000155338 7 1 0.000900767 0.001767867 0.001189439 8 1 0.000290938 0.000215135 0.000422316 9 1 -0.000645136 -0.002157322 -0.000593815 10 6 -0.004370125 -0.013747689 -0.005471268 11 6 -0.000218600 -0.002882486 -0.000876038 12 1 -0.000271745 -0.000736057 -0.000624066 13 6 -0.000716594 0.002163845 -0.000237177 14 1 -0.000083524 -0.000531703 0.000133827 15 1 -0.000196774 0.000076730 0.000106607 16 1 -0.000021346 0.000277528 -0.000170977 ------------------------------------------------------------------- Cartesian Forces: Max 0.013747689 RMS 0.003290992 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000255( 1) 3 H 1 0.000087( 2) 2 -0.000381( 16) 4 C 1 -0.000326( 3) 3 -0.000557( 17) 2 0.000123( 30) 0 5 C 4 -0.000920( 4) 1 -0.007553( 18) 3 -0.000784( 31) 0 6 H 5 -0.000269( 5) 4 0.000810( 19) 1 -0.001438( 32) 0 7 H 5 0.000253( 6) 4 -0.001257( 20) 1 0.003808( 33) 0 8 H 4 0.000097( 7) 1 -0.000391( 21) 5 0.000931( 34) 0 9 H 5 0.002094( 8) 4 -0.005735( 22) 1 -0.001679( 35) 0 10 C 5 0.017876( 9) 4 0.002020( 23) 1 -0.005417( 36) 0 11 C 10 -0.000938( 10) 5 -0.000009( 24) 4 0.006558( 37) 0 12 H 10 -0.000377( 11) 5 0.001803( 25) 4 0.000522( 38) 0 13 C 11 -0.000339( 12) 10 -0.007119( 26) 5 -0.003873( 39) 0 14 H 11 0.000091( 13) 10 0.000555( 27) 5 -0.000836( 40) 0 15 H 13 -0.000124( 14) 11 0.000322( 28) 10 -0.000240( 41) 0 16 H 13 -0.000056( 15) 11 -0.000335( 29) 10 -0.000530( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017875754 RMS 0.003738878 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) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38343 B2 0.01141 0.38653 B3 0.00143 0.00537 0.47914 B4 0.00505 -0.00003 0.09889 0.51602 B5 0.00283 -0.00127 0.03667 -0.05079 0.36066 B6 -0.00032 -0.00069 -0.01244 0.02655 0.01472 B7 0.00043 -0.00088 0.00811 0.00624 -0.00047 B8 -0.00414 0.00369 -0.00601 0.00263 0.00683 B9 0.01196 -0.00711 -0.02580 0.04737 -0.00975 B10 0.00216 0.00002 0.03263 -0.07822 -0.05191 B11 -0.00049 0.00314 -0.00856 0.00619 0.00416 B12 -0.00679 0.00363 -0.07657 0.03696 0.04398 B13 -0.00060 -0.00096 0.00172 0.00123 -0.00007 B14 0.00457 -0.00232 0.00086 -0.00601 -0.00702 B15 -0.00787 0.00701 -0.00305 0.00640 0.00437 A1 0.00240 0.02144 -0.03349 -0.01540 0.01158 A2 -0.01411 0.01666 0.00949 -0.00744 0.01148 A3 0.02642 -0.01655 0.16738 0.03469 -0.11115 A4 -0.00166 0.00263 -0.00531 0.04096 0.00863 A5 0.00064 0.00077 0.00870 0.03806 -0.01599 A6 -0.00112 0.00436 0.04099 -0.03839 -0.00457 A7 -0.02151 0.03131 -0.08865 0.00776 0.07259 A8 0.08545 -0.07122 0.37660 -0.23873 -0.46932 A9 0.04987 -0.02916 0.23101 -0.38344 -0.40958 A10 0.00070 -0.00029 0.01385 -0.01714 -0.00403 A11 0.01112 -0.00623 0.02015 -0.13402 -0.10507 A12 0.00145 -0.00115 0.00350 -0.00445 -0.00457 A13 0.00159 -0.00203 0.01405 -0.00424 0.00360 A14 -0.00280 0.00267 0.00259 -0.00108 -0.00072 D1 0.00820 -0.00007 0.02740 -0.03870 -0.01857 D2 -0.00898 0.00303 -0.01514 -0.02305 0.01122 D3 0.00084 0.00056 -0.01256 0.02154 0.01335 D4 -0.00055 0.00126 0.00607 -0.00781 -0.00442 D5 -0.00018 0.00021 -0.00192 0.00913 0.00006 D6 0.00328 -0.00169 0.00627 -0.01362 0.00039 D7 0.02041 -0.01613 0.19235 -0.13191 -0.20641 D8 -0.00593 0.00105 0.03922 -0.04208 0.02606 D9 -0.00092 0.00083 -0.00050 -0.00348 -0.00180 D10 0.02977 -0.02049 0.13842 -0.23971 -0.19426 D11 0.00058 -0.00137 0.00043 0.00103 0.00216 D12 0.00286 -0.00263 0.03820 0.00583 -0.01249 D13 -0.00031 -0.00015 -0.01459 -0.00142 0.02633 B6 B7 B8 B9 B10 B6 0.38882 B7 0.00090 0.38790 B8 -0.00266 -0.00482 0.13216 B9 0.00802 0.00669 -0.04271 0.21661 B10 0.02092 -0.00034 -0.00370 0.05637 0.52160 B11 -0.00073 0.00058 0.00682 -0.00260 0.01040 B12 -0.01643 0.00093 -0.00697 -0.02594 0.10435 B13 -0.00035 -0.00141 -0.00608 0.00875 0.00735 B14 0.00302 0.00059 0.00176 0.00046 -0.00347 B15 -0.00180 0.00018 0.00049 0.00437 0.00554 A1 -0.00614 0.00173 -0.00673 -0.00344 0.00592 A2 -0.00566 0.00744 -0.00489 -0.00466 0.00427 A3 0.04826 -0.02100 0.02957 0.06418 -0.13035 A4 -0.02163 0.00451 -0.00452 -0.00729 -0.00101 A5 0.00133 -0.00210 -0.00350 -0.00702 -0.00381 A6 0.00124 0.00113 0.00097 -0.00226 -0.00059 A7 -0.02200 -0.00384 0.85411 -0.10166 0.01914 A8 0.17192 0.00611 -0.70335 0.53104 -0.40543 A9 0.15551 -0.00198 0.15358 0.45600 -0.27392 A10 0.00170 0.00117 0.00153 0.03939 -0.03930 A11 0.04052 0.00021 0.02699 0.07061 0.06909 A12 0.00184 0.00054 -0.00095 0.00068 0.03536 A13 -0.00159 0.00061 -0.00378 -0.00709 -0.00868 A14 -0.00009 -0.00123 -0.00401 -0.00601 -0.00322 D1 0.00856 -0.00017 0.00253 -0.01362 0.00085 D2 -0.00555 -0.00149 -0.00427 0.01501 0.01063 D3 0.01000 0.00093 0.00770 -0.04260 0.01230 D4 -0.01024 -0.00151 -0.00505 0.02376 0.00071 D5 -0.00033 0.00590 0.00048 -0.00114 -0.00146 D6 0.00039 0.00457 -0.02655 0.01289 0.04844 D7 0.07390 -0.00374 0.09757 0.19898 -0.29940 D8 -0.01257 0.00035 -0.00248 -0.00846 -0.04490 D9 -0.00004 -0.00089 -0.00211 -0.00198 0.03240 D10 0.07121 0.00066 0.08707 0.17765 -0.14405 D11 -0.00092 0.00061 0.00721 -0.00797 0.00268 D12 0.00549 0.00081 0.00037 -0.01113 -0.03461 D13 -0.01131 0.00030 -0.00452 0.02641 0.00496 B11 B12 B13 B14 B15 B11 0.39661 B12 -0.00754 0.46989 B13 0.00052 0.00707 0.38663 B14 -0.00075 0.00853 0.00228 0.38926 B15 0.00176 -0.00172 -0.00082 0.00927 0.38153 A1 -0.00262 0.00833 -0.00065 0.00137 -0.00001 A2 -0.00243 0.00007 -0.00038 -0.00081 0.00499 A3 0.01154 0.03191 0.00481 -0.01437 0.02028 A4 0.00085 -0.00294 -0.00150 0.00082 -0.00089 A5 -0.00070 0.00071 -0.00011 0.00025 -0.00064 A6 0.00032 -0.00014 -0.00021 -0.00065 0.00114 A7 0.03035 -0.09707 0.00369 0.03149 -0.04823 A8 0.03560 0.38185 0.00470 -0.08383 0.12149 A9 0.07357 0.35236 0.00283 -0.04388 0.05854 A10 -0.01344 0.01627 -0.00210 0.00007 -0.00198 A11 0.01195 0.14675 -0.02107 -0.00076 0.00268 A12 0.00433 -0.03516 0.00198 0.00020 -0.00298 A13 -0.00220 0.04306 -0.00155 0.00114 -0.01477 A14 0.00308 0.04441 0.00407 -0.01708 -0.00053 D1 0.00004 0.04362 0.00122 -0.00229 0.00049 D2 -0.00129 0.01781 -0.00062 0.00372 -0.00712 D3 0.00008 -0.01078 -0.00062 -0.00081 0.00105 D4 0.00187 0.00361 -0.00156 0.00145 -0.00047 D5 0.00213 0.00002 -0.00046 -0.00007 0.00105 D6 -0.04518 0.02182 0.00210 0.00165 0.00312 D7 0.08113 0.15035 0.00305 -0.02576 0.02456 D8 -0.02242 0.04691 -0.00777 0.00219 -0.00424 D9 0.00057 -0.00188 0.00332 0.00019 0.00029 D10 0.03901 0.23582 0.00867 -0.02624 0.03619 D11 -0.00219 -0.01064 -0.00544 0.00070 -0.00134 D12 -0.00276 0.00754 0.00200 0.00520 0.01317 D13 -0.00318 -0.01992 -0.00234 -0.00876 -0.01148 A1 A2 A3 A4 A5 A1 0.25647 A2 0.11478 0.28361 A3 -0.03878 -0.00619 0.50161 A4 -0.00184 -0.00035 -0.01883 0.26498 A5 -0.00530 -0.00511 0.03250 0.09186 0.26314 A6 0.00486 0.02332 0.13695 -0.02191 0.00616 A7 -0.03684 -0.03247 0.22839 -0.00690 -0.00424 A8 0.05644 0.04991 -0.57087 0.04475 0.01142 A9 0.04529 0.00920 -0.60068 0.02700 -0.01236 A10 -0.00210 -0.00256 -0.00697 -0.00406 0.00213 A11 0.01778 0.02460 -0.16190 0.00192 -0.00504 A12 0.00130 0.00167 -0.00688 -0.00066 0.00057 A13 -0.00205 -0.00315 -0.01199 0.00057 0.00062 A14 -0.00013 0.00037 0.00788 -0.00049 -0.00029 D1 -0.02261 -0.05602 -0.11697 -0.00194 0.00087 D2 0.03343 -0.03372 -0.09288 -0.00232 -0.00053 D3 0.00292 0.00286 -0.00465 -0.01298 -0.05094 D4 -0.00582 -0.00214 0.00490 0.04893 0.01810 D5 0.00515 -0.01051 -0.03351 -0.00449 0.00414 D6 0.00138 0.00001 -0.01422 0.00069 0.00496 D7 0.02165 -0.02931 -0.29659 -0.00583 0.01636 D8 0.01269 -0.04570 -0.22102 0.00528 0.00283 D9 -0.00027 -0.00057 -0.00036 -0.00009 0.00041 D10 0.03049 -0.01267 -0.47890 0.00978 -0.00420 D11 -0.00024 0.00082 0.00532 0.00086 0.00016 D12 -0.00107 0.00148 -0.02520 -0.00067 -0.00066 D13 -0.00077 -0.00595 -0.00240 0.00109 0.00186 A6 A7 A8 A9 A10 A6 0.29823 A7 0.00230 9.12666 A8 -0.01117 -7.90867 5.59909 A9 -0.01223 1.12480 -2.70273 -1.02278 A10 -0.00108 -0.03352 0.00779 0.01421 0.19511 A11 -0.00583 0.28987 -0.92062 -0.36478 -0.00603 A12 0.00026 0.00293 -0.04165 -0.04627 -0.00653 A13 0.00085 0.00111 -0.04055 -0.07290 -0.00131 A14 -0.00058 -0.02508 -0.01204 -0.02976 -0.00231 D1 -0.00081 0.02748 -0.29023 -0.16761 -0.00233 D2 0.00138 -0.02832 0.06264 0.15550 0.00022 D3 -0.00896 0.01951 0.03672 0.00083 -0.00717 D4 -0.00437 -0.01476 -0.00041 0.04447 -0.00673 D5 -0.02722 0.00526 -0.01595 -0.00995 0.00023 D6 -0.00089 -0.11920 0.09532 -0.12033 0.06606 D7 -0.00318 0.74852 -1.47811 -0.69358 -0.06381 D8 0.00478 0.16646 -0.11722 0.04359 0.04763 D9 0.00008 -0.12224 0.14632 -0.02210 -0.00499 D10 -0.00382 0.62864 -1.46307 -0.73086 -0.02565 D11 -0.00020 -0.02962 0.04192 0.00753 -0.02628 D12 0.00053 0.00159 -0.13356 -0.22191 -0.00090 D13 0.00137 -0.01867 0.26263 0.21047 0.00539 A11 A12 A13 A14 D1 A11 0.49339 A12 0.13141 0.29771 A13 -0.00632 0.00593 0.26249 A14 -0.01352 -0.02225 0.09021 0.26319 D1 -0.03828 -0.00224 -0.00070 0.00061 0.15079 D2 -0.01662 -0.00040 0.00262 -0.00216 0.11089 D3 0.00123 -0.00090 0.00210 0.00276 0.00063 D4 0.01041 -0.00023 -0.00290 -0.00250 0.00028 D5 -0.00404 0.00017 -0.00009 -0.00073 0.01662 D6 0.03617 -0.00753 0.01217 0.00225 -0.00208 D7 -0.52381 -0.01348 -0.02262 -0.03801 -0.07775 D8 -0.19486 -0.02658 0.03074 -0.04164 0.06006 D9 -0.00165 0.01791 0.00031 0.00071 -0.00034 D10 -0.35841 -0.05091 -0.00849 -0.05245 -0.06437 D11 0.03424 0.02733 -0.00401 0.00452 0.00012 D12 -0.11603 0.00372 -0.02130 -0.05128 -0.00454 D13 0.01778 0.01048 0.05444 0.01404 0.00755 D2 D3 D4 D5 D6 D2 0.22230 D3 -0.00309 0.15141 D4 -0.00370 -0.03132 0.13598 D5 0.03729 -0.01974 -0.01528 0.09902 D6 0.00233 0.00015 -0.00283 0.00002 0.88837 D7 0.20684 -0.08876 -0.04403 -0.00884 -0.90562 D8 0.18148 -0.00732 0.00182 -0.00234 0.25767 D9 -0.00003 0.00070 -0.00349 -0.00097 0.22545 D10 0.13648 0.00137 0.01848 -0.00674 -0.00554 D11 -0.00036 -0.00025 -0.00035 -0.00170 0.00277 D12 0.00260 0.00146 0.00033 -0.00029 -0.00661 D13 0.01069 -0.00075 -0.00236 -0.00009 0.00575 D7 D8 D9 D10 D11 D7 1.09922 D8 0.21527 0.94241 D9 -0.21741 -0.13853 0.26509 D10 -0.22847 0.46989 0.01070 0.10519 D11 0.00632 -0.00054 0.00327 -0.05284 0.09900 D12 -0.04280 0.05285 -0.00304 -0.05063 -0.01537 D13 0.15781 0.13052 0.00212 0.26702 -0.01978 D12 D13 D12 0.13874 D13 -0.03457 0.15558 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 148.45238 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 1 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04822 0.00002 0.00010 -0.00013 -0.00003 2.04818 B2 2.04735 -0.00004 -0.00008 0.00001 -0.00007 2.04729 B3 2.84150 -0.00004 -0.00001 -0.00023 -0.00024 2.84126 B4 2.48942 0.00008 0.00000 0.00023 0.00024 2.48965 B5 2.02362 0.00011 -0.00005 0.00055 0.00050 2.02412 B6 2.02988 -0.00004 0.00003 -0.00022 -0.00019 2.02969 B7 2.03308 0.00002 0.00003 0.00001 0.00005 2.03313 B8 5.88843 -0.00001 -0.00005 0.00024 0.00019 5.88863 B9 5.07443 0.00000 -0.00002 -0.00010 -0.00012 5.07431 B10 2.48944 0.00010 0.00001 0.00026 0.00028 2.48971 B11 2.02389 -0.00007 -0.00006 -0.00010 -0.00017 2.02372 B12 2.84151 -0.00005 -0.00001 -0.00024 -0.00024 2.84126 B13 2.03310 0.00002 0.00004 0.00000 0.00004 2.03314 B14 2.04785 -0.00002 -0.00005 0.00003 -0.00002 2.04783 B15 2.04774 0.00002 0.00010 -0.00013 -0.00003 2.04772 A1 1.88729 0.00000 0.00000 0.00013 0.00013 1.88742 A2 1.93534 0.00001 0.00000 0.00013 0.00014 1.93548 A3 2.14208 0.00001 0.00000 0.00008 0.00007 2.14215 A4 2.12840 -0.00003 0.00000 -0.00014 -0.00014 2.12825 A5 2.13114 -0.00001 0.00000 -0.00004 -0.00004 2.13110 A6 2.03747 0.00000 0.00000 0.00003 0.00003 2.03750 A7 1.89217 -0.00008 -0.00001 -0.00004 -0.00005 1.89212 A8 1.55052 0.00008 0.00000 0.00003 0.00003 1.55056 A9 1.55046 0.00004 0.00000 0.00004 0.00004 1.55049 A10 1.36599 0.00003 0.00000 0.00017 0.00017 1.36616 A11 2.14219 0.00002 0.00001 0.00004 0.00004 2.14223 A12 2.09245 0.00000 0.00000 -0.00002 -0.00003 2.09242 A13 1.94354 0.00002 0.00001 0.00015 0.00016 1.94370 A14 1.93538 0.00002 0.00000 0.00013 0.00013 1.93551 D1 2.13547 0.00008 0.00001 0.00064 0.00065 2.13612 D2 0.68434 -0.00004 0.00000 -0.00037 -0.00037 0.68397 D3 -0.15904 -0.00003 0.00000 -0.00014 -0.00015 -0.15919 D4 2.99325 0.00005 0.00001 0.00034 0.00035 2.99360 D5 2.98153 0.00000 0.00000 0.00006 0.00006 2.98159 D6 1.14621 -0.00002 0.00000 -0.00001 0.00000 1.14621 D7 1.15662 0.00001 0.00000 0.00005 0.00006 1.15668 D8 -0.96880 0.00003 0.00000 0.00012 0.00012 -0.96868 D9 1.17814 -0.00001 -0.00001 0.00002 0.00001 1.17815 D10 1.15659 0.00001 0.00000 0.00007 0.00007 1.15666 D11 -1.82010 0.00000 0.00000 -0.00004 -0.00004 -1.82014 D12 -3.49647 0.00006 0.00000 0.00031 0.00031 -3.49616 D13 0.68425 -0.00009 -0.00001 -0.00045 -0.00046 0.68379 Item Value Threshold Pt 40 Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000647 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in energy= 1.174420D-07 Optimization completed. -- Optimized point # 40 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0839 -DE/DX = -0.0003 ! ! B2 1.0834 -DE/DX = 0.0001 ! ! B3 1.5035 -DE/DX = -0.0003 ! ! B4 1.3175 -DE/DX = -0.0009 ! ! B5 1.0711 -DE/DX = -0.0003 ! ! B6 1.0741 -DE/DX = 0.0003 ! ! B7 1.0759 -DE/DX = 0.0001 ! ! B8 3.1161 -DE/DX = 0.0021 ! ! B9 2.6852 -DE/DX = 0.0179 ! ! B10 1.3175 -DE/DX = -0.0009 ! ! B11 1.0709 -DE/DX = -0.0004 ! ! B12 1.5035 -DE/DX = -0.0003 ! ! B13 1.0759 -DE/DX = 0.0001 ! ! B14 1.0837 -DE/DX = -0.0001 ! ! B15 1.0836 -DE/DX = -0.0001 ! ! A1 108.1413 -DE/DX = -0.0004 ! ! A2 110.8948 -DE/DX = -0.0006 ! ! A3 122.7363 -DE/DX = -0.0076 ! ! A4 121.94 -DE/DX = 0.0008 ! ! A5 122.1028 -DE/DX = -0.0013 ! ! A6 116.7401 -DE/DX = -0.0004 ! ! A7 108.4102 -DE/DX = -0.0057 ! ! A8 88.8403 -DE/DX = 0.002 ! ! A9 88.8368 -DE/DX = 0.0 ! ! A10 78.2755 -DE/DX = 0.0018 ! ! A11 122.7408 -DE/DX = -0.0071 ! ! A12 119.8868 -DE/DX = 0.0006 ! ! A13 111.3659 -DE/DX = 0.0003 ! ! A14 110.8967 -DE/DX = -0.0003 ! ! D1 122.3906 -DE/DX = 0.0001 ! ! D2 39.1886 -DE/DX = -0.0008 ! ! D3 -9.1208 -DE/DX = -0.0014 ! ! D4 171.5207 -DE/DX = 0.0038 ! ! D5 170.8326 -DE/DX = 0.0009 ! ! D6 65.673 -DE/DX = -0.0017 ! ! D7 66.2729 -DE/DX = -0.0054 ! ! D8 -55.501 -DE/DX = 0.0066 ! ! D9 67.5032 -DE/DX = 0.0005 ! ! D10 66.2717 -DE/DX = -0.0039 ! ! D11 -104.2864 -DE/DX = -0.0008 ! ! D12 -200.315 -DE/DX = -0.0002 ! ! D13 39.178 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.94612 NET REACTION COORDINATE UP TO THIS POINT = 3.99616 # OF POINTS ALONG THE PATH = 40 # 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 H 1 1.083200( 1) 3 3 H 1 1.083776( 2) 2 108.129( 16) 4 4 C 1 1.503754( 3) 3 110.860( 17) 2 122.318( 30) 0 5 5 C 4 1.317438( 4) 1 122.818( 18) 3 38.880( 31) 0 6 6 H 5 1.072445( 5) 4 121.923( 19) 1 -8.684( 32) 0 7 7 H 5 1.073423( 6) 4 122.095( 20) 1 171.874( 33) 0 8 8 H 4 1.075747( 7) 1 116.720( 21) 5 171.196( 34) 0 9 9 H 5 3.139790( 8) 4 107.918( 22) 1 65.695( 35) 0 10 10 C 5 2.703265( 9) 4 88.540( 23) 1 66.319( 36) 0 11 11 C 10 1.317484( 10) 5 88.540( 24) 4 -55.454( 37) 0 12 12 H 10 1.071045( 11) 5 78.113( 25) 4 67.646( 38) 0 13 13 C 11 1.503757( 12) 10 122.812( 26) 5 66.320( 39) 0 14 14 H 11 1.075710( 13) 10 119.885( 27) 5 -104.612( 40) 0 15 15 H 13 1.084050( 14) 11 111.314( 28) 10 -200.673( 41) 0 16 16 H 13 1.082909( 15) 11 110.865( 29) 10 38.872( 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 1 0 0.000000 0.000000 1.083200 3 1 0 1.029974 0.000000 -0.337231 4 6 0 -0.742642 1.187512 -0.547335 5 6 0 -0.563654 1.639201 -1.771910 6 1 0 0.220645 1.270207 -2.403462 7 1 0 -1.187262 2.403850 -2.194595 8 1 0 -1.544069 1.576703 0.055555 9 1 0 -1.575919 -0.560630 -3.770497 10 6 0 -1.634216 -0.661786 -2.703037 11 6 0 -0.728159 -1.323417 -2.012335 12 1 0 -2.478665 -0.199761 -2.233381 13 6 0 -0.692508 -1.327827 -0.509008 14 1 0 0.110389 -1.769520 -2.517293 15 1 0 -0.136767 -2.178164 -0.130534 16 1 0 -1.694151 -1.369813 -0.099569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083200 0.000000 3 H 1.083776 1.754557 0.000000 4 C 1.503754 2.149499 2.143944 0.000000 5 C 2.478780 3.340111 2.699062 1.317438 0.000000 6 H 2.727405 3.717381 2.556902 2.092837 1.072445 7 H 3.464727 4.234622 3.760908 2.095383 1.073423 8 H 2.207539 2.434378 3.044006 1.075747 2.074789 9 H 4.124861 5.133829 4.346527 3.760202 3.139790 10 C 3.227233 4.176627 3.623935 2.976887 2.703265 11 C 2.516176 3.444414 2.765581 2.907095 2.976907 12 H 3.342405 4.145286 3.993223 2.789454 2.694810 13 C 1.581702 2.185822 2.181646 2.516130 3.227194 14 H 3.078985 4.013345 2.954574 3.654098 3.553773 15 H 2.186354 2.497249 2.479598 3.445081 4.177155 16 H 2.180929 2.479008 3.058387 2.765099 3.623384 6 7 8 9 10 6 H 0.000000 7 H 1.819608 0.000000 8 H 3.042190 2.423769 0.000000 9 H 2.906612 3.379743 4.382679 0.000000 10 C 2.694968 3.139491 3.553701 1.073825 0.000000 11 C 2.789282 3.759856 3.654118 2.095632 1.317484 12 H 3.078312 2.906547 3.044425 1.818763 1.071045 13 C 3.342542 4.124488 3.078991 3.465013 2.478748 14 H 3.043855 4.382356 4.533650 2.423958 2.074903 15 H 4.145504 5.134076 4.014244 4.235199 3.340588 16 H 3.993003 4.345872 2.954411 3.760913 2.698693 11 12 13 14 15 11 C 0.000000 12 H 2.091826 0.000000 13 C 1.503757 2.726967 0.000000 14 H 1.075710 3.041044 2.207475 0.000000 15 H 2.149770 3.717597 1.084050 2.434069 0.000000 16 H 2.143355 2.556880 1.082909 3.043274 1.754946 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.1293 H2-C1-C4=111.3448 H3-C1-C4=110.8599 C1-C4-C5=122.8184 C4-C5-H6=121.9225 C4-C5-H7=122.0946 H6-C5-H7=115.9807 C1-C4-H8=116.7204 C5-C4-H8=119.875 C4-C5-H9=107.9178 H6-C5-H9= 67.6579 H7-C5-H9= 93.5054 C4-C5-C10= 88.5405 H6-C5-C10= 78.1069 H7-C5-C10=103.9241 H9-C5-C10= 19.3871 C5-C10-C11= 88.5404 C5-C10-H12= 78.1129 C11-C10-H12=121.9356 C10-C11-C13=122.8121 C10-C11-H14=119.8851 C13-C11-H14=116.7172 C11-C13-H15=111.3143 C11-C13-H16=110.8651 H15-C13-H16=108.1657 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 0.762027 1.219979 0.211870 2 1 0 1.234592 2.109738 -0.186041 3 1 0 0.816555 1.264131 1.293373 4 6 0 1.420788 -0.028263 -0.306975 5 6 0 1.318288 -1.194040 0.298088 6 1 0 0.872243 -1.292043 1.268438 7 1 0 1.683352 -2.100842 -0.145394 8 1 0 1.868714 0.031210 -1.283222 9 1 0 -1.683837 -2.100840 0.145632 10 6 0 -1.318394 -1.193881 -0.298191 11 6 0 -1.420756 -0.028049 0.306891 12 1 0 -0.873050 -1.292043 -1.267299 13 6 0 -0.761795 1.220032 -0.212097 14 1 0 -1.868672 0.031673 1.283086 15 1 0 -1.234691 2.110276 0.186651 16 1 0 -0.816150 1.264077 -1.292744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5982104 3.6540051 2.3265326 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 229.2013403195 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) = -231.675035894 A.U. after 13 cycles Convg = 0.2256D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006201 -0.000912001 -0.002618654 2 1 0.000181945 0.000003543 0.000228740 3 1 -0.000225812 0.000043041 -0.000234342 4 6 0.000735216 0.002505918 0.001600299 5 6 0.005564427 0.011778024 0.006312073 6 1 -0.000647646 0.001330745 0.000814732 7 1 0.000538158 0.002017461 0.000898074 8 1 0.000197515 0.000235078 0.000468835 9 1 -0.000580329 -0.001993489 -0.000707585 10 6 -0.003889582 -0.013479995 -0.004917313 11 6 -0.000576717 -0.002792456 -0.001054517 12 1 -0.000276105 -0.000703159 -0.000616695 13 6 -0.000176374 0.002147836 -0.000273238 14 1 0.000020002 -0.000553290 0.000061351 15 1 -0.000382098 0.000223495 0.000021828 16 1 -0.000488800 0.000149250 0.000016412 ------------------------------------------------------------------- Cartesian Forces: Max 0.013479995 RMS 0.003151177 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000229( 1) 3 H 1 -0.000142( 2) 2 -0.000372( 16) 4 C 1 -0.000290( 3) 3 -0.000593( 17) 2 -0.000007( 30) 0 5 C 4 -0.001281( 4) 1 -0.007783( 18) 3 -0.000727( 31) 0 6 H 5 -0.001411( 5) 4 0.000853( 19) 1 -0.001424( 32) 0 7 H 5 0.000771( 6) 4 -0.001148( 20) 1 0.003543( 33) 0 8 H 4 0.000201( 7) 1 -0.000393( 21) 5 0.000883( 34) 0 9 H 5 0.002034( 8) 4 -0.004555( 22) 1 -0.001638( 35) 0 10 C 5 0.017389( 9) 4 0.001334( 23) 1 -0.004915( 36) 0 11 C 10 -0.001333( 10) 5 0.000303( 24) 4 0.006970( 37) 0 12 H 10 -0.000356( 11) 5 0.001752( 25) 4 0.000543( 38) 0 13 C 11 -0.000267( 12) 10 -0.007336( 26) 5 -0.003611( 39) 0 14 H 11 0.000216( 13) 10 0.000506( 27) 5 -0.000791( 40) 0 15 H 13 -0.000364( 14) 11 0.000317( 28) 10 -0.000383( 41) 0 16 H 13 0.000453( 15) 11 -0.000343( 29) 10 -0.000323( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017389040 RMS 0.003658237 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38343 B2 0.01141 0.38653 B3 0.00143 0.00537 0.47914 B4 0.00505 -0.00003 0.09889 0.51602 B5 0.00283 -0.00127 0.03667 -0.05079 0.36066 B6 -0.00032 -0.00069 -0.01244 0.02655 0.01472 B7 0.00043 -0.00088 0.00811 0.00624 -0.00047 B8 -0.00414 0.00369 -0.00601 0.00263 0.00683 B9 0.01196 -0.00711 -0.02580 0.04737 -0.00975 B10 0.00216 0.00002 0.03263 -0.07822 -0.05191 B11 -0.00049 0.00314 -0.00856 0.00619 0.00416 B12 -0.00679 0.00363 -0.07657 0.03696 0.04398 B13 -0.00060 -0.00096 0.00172 0.00123 -0.00007 B14 0.00457 -0.00232 0.00086 -0.00601 -0.00702 B15 -0.00787 0.00701 -0.00305 0.00640 0.00437 A1 0.00240 0.02144 -0.03349 -0.01540 0.01158 A2 -0.01411 0.01666 0.00949 -0.00744 0.01148 A3 0.02642 -0.01655 0.16738 0.03469 -0.11115 A4 -0.00166 0.00263 -0.00531 0.04096 0.00863 A5 0.00064 0.00077 0.00870 0.03806 -0.01599 A6 -0.00112 0.00436 0.04099 -0.03839 -0.00457 A7 -0.02151 0.03131 -0.08865 0.00776 0.07259 A8 0.08545 -0.07122 0.37660 -0.23873 -0.46932 A9 0.04987 -0.02916 0.23101 -0.38344 -0.40958 A10 0.00070 -0.00029 0.01385 -0.01714 -0.00403 A11 0.01112 -0.00623 0.02015 -0.13402 -0.10507 A12 0.00145 -0.00115 0.00350 -0.00445 -0.00457 A13 0.00159 -0.00203 0.01405 -0.00424 0.00360 A14 -0.00280 0.00267 0.00259 -0.00108 -0.00072 D1 0.00820 -0.00007 0.02740 -0.03870 -0.01857 D2 -0.00898 0.00303 -0.01514 -0.02305 0.01122 D3 0.00084 0.00056 -0.01256 0.02154 0.01335 D4 -0.00055 0.00126 0.00607 -0.00781 -0.00442 D5 -0.00018 0.00021 -0.00192 0.00913 0.00006 D6 0.00328 -0.00169 0.00627 -0.01362 0.00039 D7 0.02041 -0.01613 0.19235 -0.13191 -0.20641 D8 -0.00593 0.00105 0.03922 -0.04208 0.02606 D9 -0.00092 0.00083 -0.00050 -0.00348 -0.00180 D10 0.02977 -0.02049 0.13842 -0.23971 -0.19426 D11 0.00058 -0.00137 0.00043 0.00103 0.00216 D12 0.00286 -0.00263 0.03820 0.00583 -0.01249 D13 -0.00031 -0.00015 -0.01459 -0.00142 0.02633 B6 B7 B8 B9 B10 B6 0.38882 B7 0.00090 0.38790 B8 -0.00266 -0.00482 0.13216 B9 0.00802 0.00669 -0.04271 0.21661 B10 0.02092 -0.00034 -0.00370 0.05637 0.52160 B11 -0.00073 0.00058 0.00682 -0.00260 0.01040 B12 -0.01643 0.00093 -0.00697 -0.02594 0.10435 B13 -0.00035 -0.00141 -0.00608 0.00875 0.00735 B14 0.00302 0.00059 0.00176 0.00046 -0.00347 B15 -0.00180 0.00018 0.00049 0.00437 0.00554 A1 -0.00614 0.00173 -0.00673 -0.00344 0.00592 A2 -0.00566 0.00744 -0.00489 -0.00466 0.00427 A3 0.04826 -0.02100 0.02957 0.06418 -0.13035 A4 -0.02163 0.00451 -0.00452 -0.00729 -0.00101 A5 0.00133 -0.00210 -0.00350 -0.00702 -0.00381 A6 0.00124 0.00113 0.00097 -0.00226 -0.00059 A7 -0.02200 -0.00384 0.85411 -0.10166 0.01914 A8 0.17192 0.00611 -0.70335 0.53104 -0.40543 A9 0.15551 -0.00198 0.15358 0.45600 -0.27392 A10 0.00170 0.00117 0.00153 0.03939 -0.03930 A11 0.04052 0.00021 0.02699 0.07061 0.06909 A12 0.00184 0.00054 -0.00095 0.00068 0.03536 A13 -0.00159 0.00061 -0.00378 -0.00709 -0.00868 A14 -0.00009 -0.00123 -0.00401 -0.00601 -0.00322 D1 0.00856 -0.00017 0.00253 -0.01362 0.00085 D2 -0.00555 -0.00149 -0.00427 0.01501 0.01063 D3 0.01000 0.00093 0.00770 -0.04260 0.01230 D4 -0.01024 -0.00151 -0.00505 0.02376 0.00071 D5 -0.00033 0.00590 0.00048 -0.00114 -0.00146 D6 0.00039 0.00457 -0.02655 0.01289 0.04844 D7 0.07390 -0.00374 0.09757 0.19898 -0.29940 D8 -0.01257 0.00035 -0.00248 -0.00846 -0.04490 D9 -0.00004 -0.00089 -0.00211 -0.00198 0.03240 D10 0.07121 0.00066 0.08707 0.17765 -0.14405 D11 -0.00092 0.00061 0.00721 -0.00797 0.00268 D12 0.00549 0.00081 0.00037 -0.01113 -0.03461 D13 -0.01131 0.00030 -0.00452 0.02641 0.00496 B11 B12 B13 B14 B15 B11 0.39661 B12 -0.00754 0.46989 B13 0.00052 0.00707 0.38663 B14 -0.00075 0.00853 0.00228 0.38926 B15 0.00176 -0.00172 -0.00082 0.00927 0.38153 A1 -0.00262 0.00833 -0.00065 0.00137 -0.00001 A2 -0.00243 0.00007 -0.00038 -0.00081 0.00499 A3 0.01154 0.03191 0.00481 -0.01437 0.02028 A4 0.00085 -0.00294 -0.00150 0.00082 -0.00089 A5 -0.00070 0.00071 -0.00011 0.00025 -0.00064 A6 0.00032 -0.00014 -0.00021 -0.00065 0.00114 A7 0.03035 -0.09707 0.00369 0.03149 -0.04823 A8 0.03560 0.38185 0.00470 -0.08383 0.12149 A9 0.07357 0.35236 0.00283 -0.04388 0.05854 A10 -0.01344 0.01627 -0.00210 0.00007 -0.00198 A11 0.01195 0.14675 -0.02107 -0.00076 0.00268 A12 0.00433 -0.03516 0.00198 0.00020 -0.00298 A13 -0.00220 0.04306 -0.00155 0.00114 -0.01477 A14 0.00308 0.04441 0.00407 -0.01708 -0.00053 D1 0.00004 0.04362 0.00122 -0.00229 0.00049 D2 -0.00129 0.01781 -0.00062 0.00372 -0.00712 D3 0.00008 -0.01078 -0.00062 -0.00081 0.00105 D4 0.00187 0.00361 -0.00156 0.00145 -0.00047 D5 0.00213 0.00002 -0.00046 -0.00007 0.00105 D6 -0.04518 0.02182 0.00210 0.00165 0.00312 D7 0.08113 0.15035 0.00305 -0.02576 0.02456 D8 -0.02242 0.04691 -0.00777 0.00219 -0.00424 D9 0.00057 -0.00188 0.00332 0.00019 0.00029 D10 0.03901 0.23582 0.00867 -0.02624 0.03619 D11 -0.00219 -0.01064 -0.00544 0.00070 -0.00134 D12 -0.00276 0.00754 0.00200 0.00520 0.01317 D13 -0.00318 -0.01992 -0.00234 -0.00876 -0.01148 A1 A2 A3 A4 A5 A1 0.25647 A2 0.11478 0.28361 A3 -0.03878 -0.00619 0.50161 A4 -0.00184 -0.00035 -0.01883 0.26498 A5 -0.00530 -0.00511 0.03250 0.09186 0.26314 A6 0.00486 0.02332 0.13695 -0.02191 0.00616 A7 -0.03684 -0.03247 0.22839 -0.00690 -0.00424 A8 0.05644 0.04991 -0.57087 0.04475 0.01142 A9 0.04529 0.00920 -0.60068 0.02700 -0.01236 A10 -0.00210 -0.00256 -0.00697 -0.00406 0.00213 A11 0.01778 0.02460 -0.16190 0.00192 -0.00504 A12 0.00130 0.00167 -0.00688 -0.00066 0.00057 A13 -0.00205 -0.00315 -0.01199 0.00057 0.00062 A14 -0.00013 0.00037 0.00788 -0.00049 -0.00029 D1 -0.02261 -0.05602 -0.11697 -0.00194 0.00087 D2 0.03343 -0.03372 -0.09288 -0.00232 -0.00053 D3 0.00292 0.00286 -0.00465 -0.01298 -0.05094 D4 -0.00582 -0.00214 0.00490 0.04893 0.01810 D5 0.00515 -0.01051 -0.03351 -0.00449 0.00414 D6 0.00138 0.00001 -0.01422 0.00069 0.00496 D7 0.02165 -0.02931 -0.29659 -0.00583 0.01636 D8 0.01269 -0.04570 -0.22102 0.00528 0.00283 D9 -0.00027 -0.00057 -0.00036 -0.00009 0.00041 D10 0.03049 -0.01267 -0.47890 0.00978 -0.00420 D11 -0.00024 0.00082 0.00532 0.00086 0.00016 D12 -0.00107 0.00148 -0.02520 -0.00067 -0.00066 D13 -0.00077 -0.00595 -0.00240 0.00109 0.00186 A6 A7 A8 A9 A10 A6 0.29823 A7 0.00230 9.12666 A8 -0.01117 -7.90867 5.59909 A9 -0.01223 1.12480 -2.70273 -1.02278 A10 -0.00108 -0.03352 0.00779 0.01421 0.19511 A11 -0.00583 0.28987 -0.92062 -0.36478 -0.00603 A12 0.00026 0.00293 -0.04165 -0.04627 -0.00653 A13 0.00085 0.00111 -0.04055 -0.07290 -0.00131 A14 -0.00058 -0.02508 -0.01204 -0.02976 -0.00231 D1 -0.00081 0.02748 -0.29023 -0.16761 -0.00233 D2 0.00138 -0.02832 0.06264 0.15550 0.00022 D3 -0.00896 0.01951 0.03672 0.00083 -0.00717 D4 -0.00437 -0.01476 -0.00041 0.04447 -0.00673 D5 -0.02722 0.00526 -0.01595 -0.00995 0.00023 D6 -0.00089 -0.11920 0.09532 -0.12033 0.06606 D7 -0.00318 0.74852 -1.47811 -0.69358 -0.06381 D8 0.00478 0.16646 -0.11722 0.04359 0.04763 D9 0.00008 -0.12224 0.14632 -0.02210 -0.00499 D10 -0.00382 0.62864 -1.46307 -0.73086 -0.02565 D11 -0.00020 -0.02962 0.04192 0.00753 -0.02628 D12 0.00053 0.00159 -0.13356 -0.22191 -0.00090 D13 0.00137 -0.01867 0.26263 0.21047 0.00539 A11 A12 A13 A14 D1 A11 0.49339 A12 0.13141 0.29771 A13 -0.00632 0.00593 0.26249 A14 -0.01352 -0.02225 0.09021 0.26319 D1 -0.03828 -0.00224 -0.00070 0.00061 0.15079 D2 -0.01662 -0.00040 0.00262 -0.00216 0.11089 D3 0.00123 -0.00090 0.00210 0.00276 0.00063 D4 0.01041 -0.00023 -0.00290 -0.00250 0.00028 D5 -0.00404 0.00017 -0.00009 -0.00073 0.01662 D6 0.03617 -0.00753 0.01217 0.00225 -0.00208 D7 -0.52381 -0.01348 -0.02262 -0.03801 -0.07775 D8 -0.19486 -0.02658 0.03074 -0.04164 0.06006 D9 -0.00165 0.01791 0.00031 0.00071 -0.00034 D10 -0.35841 -0.05091 -0.00849 -0.05245 -0.06437 D11 0.03424 0.02733 -0.00401 0.00452 0.00012 D12 -0.11603 0.00372 -0.02130 -0.05128 -0.00454 D13 0.01778 0.01048 0.05444 0.01404 0.00755 D2 D3 D4 D5 D6 D2 0.22230 D3 -0.00309 0.15141 D4 -0.00370 -0.03132 0.13598 D5 0.03729 -0.01974 -0.01528 0.09902 D6 0.00233 0.00015 -0.00283 0.00002 0.88837 D7 0.20684 -0.08876 -0.04403 -0.00884 -0.90562 D8 0.18148 -0.00732 0.00182 -0.00234 0.25767 D9 -0.00003 0.00070 -0.00349 -0.00097 0.22545 D10 0.13648 0.00137 0.01848 -0.00674 -0.00554 D11 -0.00036 -0.00025 -0.00035 -0.00170 0.00277 D12 0.00260 0.00146 0.00033 -0.00029 -0.00661 D13 0.01069 -0.00075 -0.00236 -0.00009 0.00575 D7 D8 D9 D10 D11 D7 1.09922 D8 0.21527 0.94241 D9 -0.21741 -0.13853 0.26509 D10 -0.22847 0.46989 0.01070 0.10519 D11 0.00632 -0.00054 0.00327 -0.05284 0.09900 D12 -0.04280 0.05285 -0.00304 -0.05063 -0.01537 D13 0.15781 0.13052 0.00212 0.26702 -0.01978 D12 D13 D12 0.13874 D13 -0.03457 0.15558 ANGLE THETA= 143.50079 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 1 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04695 0.00051 0.00000 0.00113 0.00113 2.04808 B2 2.04804 -0.00025 0.00000 -0.00052 -0.00052 2.04752 B3 2.84168 0.00003 0.00000 0.00040 0.00040 2.84208 B4 2.48960 -0.00009 0.00000 -0.00038 -0.00038 2.48922 B5 2.02663 -0.00118 0.00000 -0.00278 -0.00278 2.02385 B6 2.02848 0.00057 0.00000 0.00130 0.00130 2.02978 B7 2.03287 0.00011 0.00000 0.00018 0.00018 2.03304 B8 5.93334 0.00003 0.00000 -0.00055 -0.00055 5.93279 B9 5.10843 0.00005 0.00000 0.00001 0.00001 5.10844 B10 2.48968 -0.00015 0.00000 -0.00048 -0.00048 2.48920 B11 2.02398 0.00002 0.00000 0.00015 0.00015 2.02413 B12 2.84169 0.00004 0.00000 0.00038 0.00038 2.84207 B13 2.03280 0.00014 0.00000 0.00025 0.00025 2.03305 B14 2.04856 -0.00025 0.00000 -0.00050 -0.00050 2.04805 B15 2.04640 0.00052 0.00000 0.00115 0.00115 2.04755 A1 1.88721 -0.00001 0.00000 -0.00023 -0.00023 1.88698 A2 1.93487 -0.00002 0.00000 -0.00021 -0.00021 1.93466 A3 2.14359 -0.00008 0.00000 -0.00025 -0.00025 2.14333 A4 2.12795 0.00008 0.00000 0.00036 0.00036 2.12831 A5 2.13095 -0.00001 0.00000 -0.00004 -0.00004 2.13092 A6 2.03716 -0.00001 0.00000 -0.00004 -0.00004 2.03711 A7 1.88352 0.00019 0.00000 0.00024 0.00024 1.88376 A8 1.54532 -0.00003 0.00000 0.00004 0.00004 1.54537 A9 1.54532 0.00004 0.00000 -0.00001 -0.00001 1.54532 A10 1.36333 0.00002 0.00000 -0.00012 -0.00012 1.36321 A11 2.14348 -0.00003 0.00000 -0.00006 -0.00006 2.14342 A12 2.09239 0.00000 0.00000 0.00004 0.00004 2.09243 A13 1.94280 0.00001 0.00000 -0.00019 -0.00019 1.94261 A14 1.93496 -0.00003 0.00000 -0.00025 -0.00025 1.93471 D1 2.13486 -0.00010 0.00000 -0.00116 -0.00116 2.13369 D2 0.67858 0.00005 0.00000 0.00077 0.00077 0.67935 D3 -0.15157 -0.00003 0.00000 -0.00008 -0.00008 -0.15165 D4 2.99977 -0.00006 0.00000 -0.00068 -0.00068 2.99909 D5 2.98793 -0.00002 0.00000 -0.00030 -0.00030 2.98763 D6 1.14660 0.00002 0.00000 -0.00006 -0.00006 1.14654 D7 1.15749 0.00001 0.00000 -0.00016 -0.00016 1.15733 D8 -0.96786 -0.00002 0.00000 -0.00022 -0.00022 -0.96808 D9 1.18064 0.00002 0.00000 -0.00001 -0.00001 1.18062 D10 1.15751 -0.00002 0.00000 -0.00019 -0.00019 1.15731 D11 -1.82583 0.00003 0.00000 0.00018 0.00018 -1.82565 D12 -3.50240 -0.00008 0.00000 -0.00048 -0.00048 -3.50289 D13 0.67845 0.00012 0.00000 0.00090 0.00090 0.67934 Item Value Threshold Pt 41 Converged? Maximum Force 0.001185 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.002780 0.001800 NO RMS Displacement 0.000651 0.001200 YES Predicted change in energy=-1.252609D-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 H 1 1.083796( 1) 3 3 H 1 1.083501( 2) 2 108.116( 16) 4 4 C 1 1.503963( 3) 3 110.848( 17) 2 122.252( 30) 0 5 5 C 4 1.317239( 4) 1 122.804( 18) 3 38.924( 31) 0 6 6 H 5 1.070974( 5) 4 121.943( 19) 1 -8.689( 32) 0 7 7 H 5 1.074111( 6) 4 122.092( 20) 1 171.835( 33) 0 8 8 H 4 1.075840( 7) 1 116.718( 21) 5 171.178( 34) 0 9 9 H 5 3.139499( 8) 4 107.931( 22) 1 65.692( 35) 0 10 10 C 5 2.703272( 9) 4 88.543( 23) 1 66.310( 36) 0 11 11 C 10 1.317229( 10) 5 88.540( 24) 4 -55.467( 37) 0 12 12 H 10 1.071122( 11) 5 78.106( 25) 4 67.645( 38) 0 13 13 C 11 1.503960( 12) 10 122.809( 26) 5 66.309( 39) 0 14 14 H 11 1.075842( 13) 10 119.887( 27) 5 -104.602( 40) 0 15 15 H 13 1.083784( 14) 11 111.303( 28) 10 -200.701( 41) 0 16 16 H 13 1.083515( 15) 11 110.851( 29) 10 38.924( 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 1 0 0.000000 0.000000 1.083796 3 1 0 1.029791 0.000000 -0.336904 4 6 0 -0.741919 1.188648 -0.546422 5 6 0 -0.562682 1.640705 -1.770610 6 1 0 0.220073 1.272110 -2.401814 7 1 0 -1.186450 2.406182 -2.193308 8 1 0 -1.543123 1.577911 0.056886 9 1 0 -1.576696 -0.556666 -3.770558 10 6 0 -1.635008 -0.659010 -2.702870 11 6 0 -0.729415 -1.321528 -2.012896 12 1 0 -2.479076 -0.196460 -2.232871 13 6 0 -0.693349 -1.326603 -0.509377 14 1 0 0.108925 -1.767823 -2.518309 15 1 0 -0.138670 -2.177647 -0.131697 16 1 0 -1.695539 -1.368924 -0.099706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083796 0.000000 3 H 1.083501 1.754668 0.000000 4 C 1.503963 2.149637 2.143768 0.000000 5 C 2.478625 3.340083 2.698777 1.317239 0.000000 6 H 2.726794 3.717011 2.556904 2.091620 1.070974 7 H 3.465252 4.235184 3.761339 2.095765 1.074111 8 H 2.207774 2.434251 3.043807 1.075840 2.074837 9 H 4.124676 5.134257 4.346680 3.760057 3.139499 10 C 3.226925 4.176886 3.623981 2.976863 2.703272 11 C 2.515995 3.444994 2.765898 2.907179 2.976798 12 H 3.342174 4.145443 3.993174 2.789328 2.694704 13 C 1.581162 2.186049 2.181476 2.515993 3.226872 14 H 3.078789 4.014003 2.954948 3.654175 3.553614 15 H 2.186029 2.497759 2.479831 3.444975 4.176798 16 H 2.181455 2.479815 3.059026 2.765885 3.623970 6 7 8 9 10 6 H 0.000000 7 H 1.818763 0.000000 8 H 3.040983 2.424174 0.000000 9 H 2.906246 3.379124 4.382564 0.000000 10 C 2.694658 3.139467 3.553661 1.074166 0.000000 11 C 2.789219 3.759953 3.654156 2.095775 1.317229 12 H 3.077442 2.906233 3.044238 1.818933 1.071122 13 C 3.342001 4.124615 3.078793 3.465314 2.478671 14 H 3.044194 4.382458 4.533742 2.424118 2.074809 15 H 4.145233 5.134157 4.014009 4.235187 3.340092 16 H 3.993036 4.346696 2.954926 3.761521 2.698908 11 12 13 14 15 11 C 0.000000 12 H 2.091765 0.000000 13 C 1.503960 2.726990 0.000000 14 H 1.075842 3.041119 2.207742 0.000000 15 H 2.149612 3.717195 1.083784 2.434169 0.000000 16 H 2.143814 2.557147 1.083515 3.043822 1.754678 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.1159 H2-C1-C4=111.3043 H3-C1-C4=110.8477 C1-C4-C5=122.8039 C4-C5-H6=121.9432 C4-C5-H7=122.0925 H6-C5-H7=115.9624 C1-C4-H8=116.7181 C5-C4-H8=119.8894 C4-C5-H9=107.9315 H6-C5-H9= 67.6496 H7-C5-H9= 93.4708 C4-C5-C10= 88.543 H6-C5-C10= 78.105 H7-C5-C10=103.898 H9-C5-C10= 19.3981 C5-C10-C11= 88.5401 C5-C10-H12= 78.106 C11-C10-H12=121.9461 C10-C11-C13=122.8088 C10-C11-H14=119.8874 C13-C11-H14=116.7154 C11-C13-H15=111.3033 C11-C13-H16=110.8507 H15-C13-H16=108.1167 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 -0.761752 1.219920 -0.211992 2 1 0 -1.235114 2.109817 0.186288 3 1 0 -0.816897 1.264171 -1.293184 4 6 0 -1.420828 -0.028383 0.306914 5 6 0 -1.318203 -1.193897 -0.298201 6 1 0 -0.872704 -1.291992 -1.267165 7 1 0 -1.683037 -2.101418 0.145665 8 1 0 -1.868662 0.031174 1.283300 9 1 0 1.683492 -2.101127 -0.145813 10 6 0 1.318464 -1.193682 0.298180 11 6 0 1.420817 -0.028126 -0.306879 12 1 0 0.872937 -1.291989 1.267274 13 6 0 0.761506 1.220067 0.211985 14 1 0 1.868667 0.031544 -1.283253 15 1 0 1.234692 2.110018 -0.186348 16 1 0 0.816599 1.264405 1.293190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5985667 3.6542227 2.3266762 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 229.2085623776 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) = -231.675037342 A.U. after 13 cycles Convg = 0.2020D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189863 -0.000630318 -0.002037483 2 1 0.000192929 -0.000055026 -0.000171279 3 1 -0.000050983 -0.000011664 -0.000318131 4 6 0.000655169 0.002362886 0.001844055 5 6 0.004492918 0.012597221 0.006486716 6 1 0.000171474 0.000927926 0.000177428 7 1 0.000826523 0.001689787 0.001132877 8 1 0.000258679 0.000211253 0.000423883 9 1 -0.000598693 -0.002056809 -0.000468739 10 6 -0.004141358 -0.013208008 -0.005328752 11 6 -0.000280310 -0.002937607 -0.000870585 12 1 -0.000234027 -0.000744085 -0.000626655 13 6 -0.000713690 0.002009458 -0.000305699 14 1 -0.000053391 -0.000522442 0.000113526 15 1 -0.000224856 0.000098870 0.000085507 16 1 -0.000110521 0.000268558 -0.000136668 ------------------------------------------------------------------- Cartesian Forces: Max 0.013208008 RMS 0.003167326 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000171( 1) 3 H 1 0.000050( 2) 2 -0.000395( 16) 4 C 1 -0.000391( 3) 3 -0.000568( 17) 2 0.000107( 30) 0 5 C 4 -0.001003( 4) 1 -0.007545( 18) 3 -0.000784( 31) 0 6 H 5 -0.000299( 5) 4 0.000799( 19) 1 -0.001413( 32) 0 7 H 5 0.000278( 6) 4 -0.001218( 20) 1 0.003601( 33) 0 8 H 4 0.000121( 7) 1 -0.000385( 21) 5 0.000891( 34) 0 9 H 5 0.001932( 8) 4 -0.005901( 22) 1 -0.001677( 35) 0 10 C 5 0.017513( 9) 4 0.003150( 23) 1 -0.004788( 36) 0 11 C 10 -0.000989( 10) 5 0.000821( 24) 4 0.006755( 37) 0 12 H 10 -0.000412( 11) 5 0.001773( 25) 4 0.000502( 38) 0 13 C 11 -0.000390( 12) 10 -0.007109( 26) 5 -0.003460( 39) 0 14 H 11 0.000122( 13) 10 0.000527( 27) 5 -0.000801( 40) 0 15 H 13 -0.000163( 14) 11 0.000305( 28) 10 -0.000262( 41) 0 16 H 13 0.000040( 15) 11 -0.000338( 29) 10 -0.000521( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017512802 RMS 0.003694756 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) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.35510 B2 0.02311 0.38176 B3 0.03915 -0.01168 0.46334 B4 -0.04431 0.02261 0.11159 0.51166 B5 0.03832 -0.01450 -0.04385 0.06227 0.34835 B6 -0.02218 0.00791 0.02666 -0.02693 0.03245 B7 -0.00588 0.00175 0.01597 -0.00392 0.00795 B8 -0.00033 0.00176 -0.00257 -0.00383 -0.00617 B9 0.00735 -0.00477 -0.02993 0.05515 0.00594 B10 -0.04331 0.02107 0.03959 -0.07493 0.05681 B11 0.00053 0.00256 -0.00610 0.00209 -0.00082 B12 0.04045 -0.01770 -0.09652 0.05312 -0.05669 B13 -0.00787 0.00206 0.01096 -0.01076 0.00948 B14 0.01090 -0.00468 -0.01362 0.01434 -0.00910 B15 -0.03300 0.01725 0.03355 -0.04221 0.03282 A1 0.01780 0.01452 -0.04093 -0.00868 -0.02034 A2 -0.00276 0.01165 0.00176 0.00097 -0.00987 A3 -0.09897 0.03987 0.22510 -0.01558 0.15142 A4 0.00259 0.00061 -0.00476 0.03879 -0.00269 A5 -0.00109 0.00138 0.01347 0.03124 -0.01622 A6 -0.00125 0.00444 0.04064 -0.03780 -0.00389 A7 -0.01163 0.02379 -0.02098 -0.09949 -0.01787 A8 -0.42586 0.16084 0.56602 -0.37290 0.64585 A9 -0.44657 0.19327 0.48261 -0.61797 0.60775 A10 -0.00464 0.00214 0.01571 -0.01836 0.00773 A11 -0.11848 0.05205 0.08081 -0.18752 0.16537 A12 -0.00450 0.00155 0.00572 -0.00604 0.00838 A13 0.00327 -0.00281 0.01374 -0.00429 -0.00037 A14 -0.00312 0.00283 0.00249 -0.00083 0.00018 D1 -0.01160 0.00902 0.03236 -0.04024 0.02691 D2 0.00875 -0.00499 -0.02208 -0.01782 -0.02707 D3 0.00308 -0.00041 -0.01442 0.02370 0.00945 D4 0.00547 -0.00130 -0.00043 0.00036 -0.01343 D5 -0.00097 0.00058 -0.00191 0.00934 0.00204 D6 0.00259 -0.00147 0.00879 -0.01728 -0.00029 D7 -0.22588 0.09392 0.32422 -0.25910 0.29150 D8 0.02560 -0.01350 0.03315 -0.04244 -0.04812 D9 -0.00160 0.00104 0.00208 -0.00724 -0.00256 D10 -0.21460 0.08876 0.26790 -0.36383 0.30107 D11 0.00223 -0.00213 0.00005 0.00111 -0.00167 D12 -0.00942 0.00312 0.03855 0.00908 0.01836 D13 0.02327 -0.01112 -0.01712 -0.00479 -0.03111 B6 B7 B8 B9 B10 B6 0.37485 B7 -0.00412 0.38650 B8 0.00275 -0.00410 0.13375 B9 0.00148 0.00583 -0.04463 0.21892 B10 -0.02972 -0.00962 -0.01082 0.06496 0.53201 B11 0.00117 0.00075 0.00763 -0.00357 0.00610 B12 0.03249 0.01078 -0.00272 -0.03107 0.11332 B13 -0.00609 -0.00302 -0.00521 0.00770 -0.00363 B14 0.00614 0.00209 -0.00059 0.00330 0.01611 B15 -0.02028 -0.00546 0.00465 -0.00065 -0.03967 A1 0.00954 0.00496 -0.00557 -0.00483 0.01031 A2 0.00524 0.00985 -0.00459 -0.00502 0.01099 A3 -0.08019 -0.04720 0.01945 0.07637 -0.16160 A4 -0.01655 0.00536 -0.00356 -0.00846 -0.00386 A5 0.00071 -0.00253 -0.00265 -0.00804 -0.01043 A6 0.00099 0.00111 0.00086 -0.00212 0.00003 A7 0.00908 -0.00290 0.87276 -0.12415 -0.09078 A8 -0.36524 -0.10002 -0.75599 0.59445 -0.46133 A9 -0.34638 -0.10608 0.11921 0.49738 -0.43355 A10 -0.00395 0.00006 0.00095 0.04008 -0.03970 A11 -0.09197 -0.02688 0.01678 0.08290 0.03523 A12 -0.00440 -0.00070 -0.00155 0.00141 0.03468 A13 0.00027 0.00095 -0.00352 -0.00739 -0.00899 A14 -0.00049 -0.00130 -0.00409 -0.00590 -0.00293 D1 -0.01293 -0.00424 -0.00010 -0.01046 0.00238 D2 0.01296 0.00219 -0.00254 0.01293 0.01315 D3 0.01206 0.00141 0.00767 -0.04257 0.01414 D4 -0.00515 -0.00019 -0.00548 0.02429 0.00802 D5 -0.00123 0.00574 0.00033 -0.00096 -0.00112 D6 0.00032 0.00439 -0.02607 0.01230 0.04485 D7 -0.17305 -0.05549 0.08226 0.21741 -0.38955 D8 0.02218 0.00680 0.00215 -0.01404 -0.05018 D9 -0.00008 -0.00107 -0.00160 -0.00259 0.02870 D10 -0.17421 -0.05066 0.07155 0.19634 -0.23139 D11 0.00088 0.00095 0.00744 -0.00824 0.00250 D12 -0.00863 -0.00167 -0.00193 -0.00836 -0.02941 D13 0.01527 0.00510 -0.00056 0.02164 -0.00212 B11 B12 B13 B14 B15 B11 0.39700 B12 -0.00448 0.44471 B13 0.00073 0.01864 0.38476 B14 -0.00165 -0.00957 0.00398 0.38892 B15 0.00301 0.04409 -0.00731 0.01433 0.35952 A1 -0.00173 -0.00106 0.00314 -0.00437 0.01484 A2 -0.00202 -0.00964 0.00244 -0.00464 0.01574 A3 0.00394 0.10472 -0.02596 0.03284 -0.10089 A4 0.00139 -0.00227 -0.00049 -0.00122 0.00344 A5 -0.00037 0.00668 -0.00059 0.00020 -0.00195 A6 0.00026 -0.00059 -0.00024 -0.00053 0.00097 A7 0.03896 -0.01272 0.00517 0.01507 -0.03211 A8 -0.00047 0.62142 -0.12019 0.11675 -0.37680 A9 0.04606 0.66941 -0.11932 0.13896 -0.41909 A10 -0.01383 0.01863 -0.00341 0.00218 -0.00720 A11 0.00421 0.22326 -0.05290 0.04786 -0.12247 A12 0.00391 -0.03235 0.00053 0.00253 -0.00878 A13 -0.00205 0.04267 -0.00114 0.00043 -0.01310 A14 0.00304 0.04429 0.00400 -0.01692 -0.00086 D1 -0.00162 0.04993 -0.00359 0.00590 -0.01902 D2 -0.00008 0.00904 0.00371 -0.00317 0.01012 D3 0.00012 -0.01311 -0.00006 -0.00151 0.00314 D4 0.00182 -0.00455 -0.00004 -0.00016 0.00501 D5 0.00204 0.00004 -0.00065 0.00028 0.00026 D6 -0.04497 0.02496 0.00190 0.00152 0.00265 D7 0.06826 0.31643 -0.05764 0.06371 -0.21176 D8 -0.01958 0.03913 -0.00015 -0.01117 0.02700 D9 0.00078 0.00134 0.00312 0.00005 -0.00016 D10 0.02610 0.39892 -0.05153 0.06278 -0.19841 D11 -0.00205 -0.01113 -0.00504 0.00002 0.00029 D12 -0.00409 0.00805 -0.00094 0.01076 0.00082 D13 -0.00083 -0.02323 0.00334 -0.01910 0.01207 A1 A2 A3 A4 A5 A1 0.25305 A2 0.11141 0.28065 A3 -0.01204 0.02062 0.29320 A4 -0.00179 -0.00072 -0.01973 0.26547 A5 -0.00342 -0.00389 0.01701 0.09257 0.26321 A6 0.00473 0.02326 0.13805 -0.02199 0.00611 A7 -0.01155 -0.01910 0.01573 0.00620 0.00217 A8 0.14802 0.14938 -1.27493 0.03278 -0.05507 A9 0.15990 0.12031 -1.49903 0.02758 -0.07205 A10 -0.00119 -0.00155 -0.01395 -0.00420 0.00143 A11 0.04580 0.05253 -0.38049 0.00117 -0.02098 A12 0.00238 0.00283 -0.01513 -0.00079 -0.00021 A13 -0.00223 -0.00341 -0.01067 0.00067 0.00086 A14 -0.00016 0.00038 0.00811 -0.00053 -0.00035 D1 -0.01997 -0.05268 -0.13670 -0.00283 -0.00187 D2 0.03012 -0.03725 -0.06729 -0.00197 0.00174 D3 0.00213 0.00220 0.00168 -0.01311 -0.05072 D4 -0.00853 -0.00423 0.02676 0.04830 0.01858 D5 0.00518 -0.01041 -0.03373 -0.00455 0.00402 D6 0.00236 0.00063 -0.02233 0.00108 0.00503 D7 0.08117 0.02732 -0.76460 -0.00427 -0.01275 D8 0.00917 -0.05063 -0.19540 0.00703 0.00733 D9 0.00073 0.00006 -0.00867 0.00032 0.00048 D10 0.08904 0.04323 -0.93898 0.01109 -0.03318 D11 -0.00045 0.00055 0.00686 0.00094 0.00039 D12 -0.00046 0.00297 -0.02879 -0.00172 -0.00256 D13 -0.00264 -0.00921 0.01038 0.00276 0.00537 A6 A7 A8 A9 A10 A6 0.29824 A7 0.00109 9.31293 A8 -0.00597 -8.88379 3.38407 A9 -0.00822 0.33695 -5.81949 -4.85385 A10 -0.00103 -0.04398 -0.01368 -0.01695 0.19490 A11 -0.00471 0.07240 -1.66262 -1.30523 -0.01340 A12 0.00032 -0.00836 -0.06772 -0.08278 -0.00679 A13 0.00083 0.00507 -0.03777 -0.06640 -0.00129 A14 -0.00058 -0.02618 -0.01040 -0.02918 -0.00229 D1 -0.00057 -0.01586 -0.34209 -0.26005 -0.00280 D2 0.00121 0.00460 0.14476 0.26798 0.00102 D3 -0.00897 0.02139 0.06103 0.02666 -0.00692 D4 -0.00437 -0.01331 0.08670 0.13202 -0.00582 D5 -0.02721 0.00313 -0.01547 -0.01150 0.00024 D6 -0.00092 -0.11521 0.06011 -0.15139 0.06568 D7 -0.00130 0.37418 -3.12484 -2.67793 -0.08034 D8 0.00437 0.23975 -0.06066 0.16910 0.04810 D9 0.00005 -0.11808 0.11017 -0.05392 -0.00538 D10 -0.00194 0.25404 -3.07770 -2.68368 -0.04185 D11 -0.00023 -0.02592 0.04576 0.01484 -0.02624 D12 0.00072 -0.03169 -0.12680 -0.24681 -0.00077 D13 0.00103 0.04088 0.27618 0.28040 0.00543 A11 A12 A13 A14 D1 A11 0.26419 A12 0.12271 0.29740 A13 -0.00491 0.00596 0.26250 A14 -0.01329 -0.02223 0.09020 0.26319 D1 -0.05930 -0.00286 -0.00073 0.00071 0.15026 D2 0.01031 0.00056 0.00250 -0.00221 0.11292 D3 0.00780 -0.00062 0.00203 0.00276 0.00150 D4 0.03305 0.00078 -0.00318 -0.00245 0.00355 D5 -0.00430 0.00017 -0.00010 -0.00073 0.01670 D6 0.02783 -0.00794 0.01230 0.00222 -0.00355 D7 -1.01326 -0.03276 -0.01899 -0.03782 -0.12799 D8 -0.16733 -0.02590 0.03088 -0.04182 0.05977 D9 -0.01020 0.01749 0.00044 0.00068 -0.00185 D10 -0.83966 -0.06981 -0.00497 -0.05225 -0.11338 D11 0.03588 0.02738 -0.00401 0.00452 0.00014 D12 -0.12019 0.00379 -0.02147 -0.05118 -0.00317 D13 0.03182 0.01065 0.05466 0.01387 0.00609 D2 D3 D4 D5 D6 D2 0.21927 D3 -0.00395 0.15127 D4 -0.00674 -0.03174 0.13476 D5 0.03728 -0.01972 -0.01516 0.09903 D6 0.00353 0.00026 -0.00262 -0.00005 0.88843 D7 0.26605 -0.07572 -0.00028 -0.00981 -0.92070 D8 0.17913 -0.00864 -0.00330 -0.00253 0.26011 D9 0.00121 0.00081 -0.00327 -0.00104 0.22551 D10 0.19457 0.01427 0.06183 -0.00767 -0.02056 D11 -0.00051 -0.00032 -0.00062 -0.00171 0.00289 D12 0.00254 0.00190 0.00223 -0.00015 -0.00766 D13 0.00990 -0.00167 -0.00611 -0.00030 0.00766 D7 D8 D9 D10 D11 D7 0.07467 D8 0.28488 0.94477 D9 -0.23285 -0.13603 0.26515 D10 -1.23734 0.53755 -0.00469 -0.88813 D11 0.01032 -0.00048 0.00340 -0.04894 0.09900 D12 -0.05843 0.04983 -0.00411 -0.06550 -0.01550 D13 0.19840 0.13438 0.00409 0.30617 -0.01963 D12 D13 D12 0.14086 D13 -0.03777 0.16016 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 148.31050 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 1 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04808 -0.00007 -0.00039 0.00901 0.00862 2.05670 B2 2.04752 0.00003 0.00018 -0.00523 -0.00505 2.04247 B3 2.84208 -0.00010 -0.00014 -0.00505 -0.00519 2.83689 B4 2.48922 0.00014 0.00013 0.00391 0.00404 2.49327 B5 2.02385 0.00035 0.00097 -0.01464 -0.01367 2.01018 B6 2.02978 -0.00014 -0.00046 0.00828 0.00783 2.03760 B7 2.03304 0.00000 -0.00006 0.00266 0.00260 2.03565 B8 5.93279 0.00002 0.00020 -0.01999 -0.01979 5.91301 B9 5.10844 0.00005 0.00000 -0.02314 -0.02314 5.08531 B10 2.48920 0.00018 0.00017 0.00360 0.00377 2.49297 B11 2.02413 -0.00006 -0.00005 -0.00148 -0.00153 2.02259 B12 2.84207 -0.00011 -0.00013 -0.00523 -0.00536 2.83671 B13 2.03305 0.00000 -0.00009 0.00310 0.00301 2.03606 B14 2.04805 0.00003 0.00018 -0.00502 -0.00485 2.04321 B15 2.04755 -0.00007 -0.00040 0.00953 0.00913 2.05668 A1 1.88698 0.00000 0.00008 0.00242 0.00250 1.88948 A2 1.93466 0.00002 0.00007 0.00294 0.00301 1.93767 A3 2.14333 0.00004 0.00009 -0.00026 -0.00017 2.14317 A4 2.12831 -0.00005 -0.00013 -0.00065 -0.00078 2.12753 A5 2.13092 -0.00003 0.00001 -0.00187 -0.00186 2.12906 A6 2.03711 0.00000 0.00001 0.00050 0.00051 2.03763 A7 1.88376 -0.00015 -0.00009 0.00504 0.00495 1.88871 A8 1.54537 0.00022 -0.00002 0.00393 0.00392 1.54928 A9 1.54532 0.00016 0.00000 0.00382 0.00382 1.54913 A10 1.36321 0.00006 0.00004 0.00563 0.00567 1.36887 A11 2.14342 0.00005 0.00002 0.00064 0.00066 2.14408 A12 2.09243 0.00001 -0.00001 -0.00031 -0.00032 2.09211 A13 1.94261 0.00004 0.00007 0.00438 0.00445 1.94706 A14 1.93471 0.00004 0.00009 0.00232 0.00241 1.93712 D1 2.13369 0.00020 0.00041 0.01297 0.01338 2.14707 D2 0.67935 -0.00011 -0.00027 -0.00413 -0.00440 0.67494 D3 -0.15165 -0.00004 0.00003 -0.00741 -0.00738 -0.15902 D4 2.99909 0.00012 0.00024 0.00402 0.00426 3.00335 D5 2.98763 0.00002 0.00011 -0.00183 -0.00172 2.98590 D6 1.14654 -0.00002 0.00002 0.00093 0.00095 1.14749 D7 1.15733 0.00006 0.00006 0.00126 0.00131 1.15865 D8 -0.96808 0.00009 0.00008 0.00118 0.00126 -0.96682 D9 1.18062 -0.00001 0.00001 -0.00070 -0.00070 1.17993 D10 1.15731 0.00008 0.00007 0.00118 0.00125 1.15856 D11 -1.82565 -0.00002 -0.00006 0.00283 0.00277 -1.82288 D12 -3.50289 0.00012 0.00017 0.00827 0.00844 -3.49445 D13 0.67934 -0.00020 -0.00032 -0.00514 -0.00546 0.67389 Item Value Threshold Pt 41 Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.023137 0.001800 NO RMS Displacement 0.006913 0.001200 NO Predicted change in energy= 6.413234D-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 H 1 1.088356( 1) 3 3 H 1 1.080830( 2) 2 108.259( 16) 4 4 C 1 1.501218( 3) 3 111.020( 17) 2 123.018( 30) 0 5 5 C 4 1.319379( 4) 1 122.794( 18) 3 38.671( 31) 0 6 6 H 5 1.063741( 5) 4 121.899( 19) 1 -9.111( 32) 0 7 7 H 5 1.078252( 6) 4 121.986( 20) 1 172.079( 33) 0 8 8 H 4 1.077218( 7) 1 116.747( 21) 5 171.080( 34) 0 9 9 H 5 3.129028( 8) 4 108.215( 22) 1 65.746( 35) 0 10 10 C 5 2.691028( 9) 4 88.767( 23) 1 66.386( 36) 0 11 11 C 10 1.319222( 10) 5 88.759( 24) 4 -55.395( 37) 0 12 12 H 10 1.070310( 11) 5 78.431( 25) 4 67.605( 38) 0 13 13 C 11 1.501122( 12) 10 122.847( 26) 5 66.381( 39) 0 14 14 H 11 1.077434( 13) 10 119.869( 27) 5 -104.443( 40) 0 15 15 H 13 1.081219( 14) 11 111.558( 28) 10 -200.217( 41) 0 16 16 H 13 1.088347( 15) 11 110.989( 29) 10 38.611( 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 1 0 0.000000 0.000000 1.088356 3 1 0 1.026410 0.000000 -0.338638 4 6 0 -0.750616 1.174999 -0.556425 5 6 0 -0.575420 1.617133 -1.787110 6 1 0 0.208975 1.255486 -2.407981 7 1 0 -1.206699 2.379061 -2.215572 8 1 0 -1.556803 1.563383 0.043258 9 1 0 -1.568025 -0.590442 -3.770078 10 6 0 -1.626588 -0.685055 -2.701775 11 6 0 -0.718454 -1.342526 -2.006525 12 1 0 -2.476710 -0.230881 -2.236391 13 6 0 -0.684956 -1.342968 -0.505777 14 1 0 0.124679 -1.786429 -2.509458 15 1 0 -0.122525 -2.182489 -0.121189 16 1 0 -1.691364 -1.382774 -0.093396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088356 0.000000 3 H 1.080830 1.757791 0.000000 4 C 1.501218 2.156236 2.141466 0.000000 5 C 2.477900 3.348811 2.697972 1.319379 0.000000 6 H 2.723653 3.720791 2.554726 2.086996 1.063741 7 H 3.467681 4.246410 3.764252 2.100130 1.078252 8 H 2.206733 2.441317 3.043518 1.077218 2.077558 9 H 4.125629 5.139233 4.342177 3.756662 3.129028 10 C 3.227177 4.180931 3.618303 2.971473 2.691028 11 C 2.518868 3.449181 2.762024 2.905471 2.971226 12 H 3.344973 4.152270 3.990818 2.788940 2.689222 13 C 1.590138 2.194080 2.181805 2.519332 3.227384 14 H 3.082897 4.018848 2.952441 3.653839 3.549107 15 H 2.189283 2.498254 2.476004 3.443350 4.173432 16 H 2.186664 2.483810 3.059167 2.764345 3.621248 6 7 8 9 10 6 H 0.000000 7 H 1.817574 0.000000 8 H 3.036666 2.426977 0.000000 9 H 2.901808 3.371201 4.379569 0.000000 10 C 2.687248 3.130735 3.549020 1.074083 0.000000 11 C 2.787644 3.759295 3.653594 2.097027 1.319222 12 H 3.074351 2.902612 3.043422 1.818568 1.070310 13 C 3.342073 4.129057 3.083574 3.464357 2.478291 14 H 3.044774 4.382949 4.534863 2.425859 2.077726 15 H 4.142340 5.135136 4.014443 4.235384 3.341248 16 H 3.991115 4.346255 2.952392 3.763110 2.700860 11 12 13 14 15 11 C 0.000000 12 H 2.092859 0.000000 13 C 1.501122 2.728029 0.000000 14 H 1.077434 3.043275 2.206106 0.000000 15 H 2.148293 3.718205 1.081219 2.433476 0.000000 16 H 2.146680 2.556571 1.088347 3.049312 1.761128 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.259 H2-C1-C4=111.7556 H3-C1-C4=111.0204 C1-C4-C5=122.7944 C4-C5-H6=121.8986 C4-C5-H7=121.9859 H6-C5-H7=116.1055 C1-C4-H8=116.7475 C5-C4-H8=119.8565 C4-C5-H9=108.2151 H6-C5-H9= 67.9245 H7-C5-H9= 93.4967 C4-C5-C10= 88.7675 H6-C5-C10= 78.393 H7-C5-C10=103.932 H9-C5-C10= 19.4577 C5-C10-C11= 88.7588 C5-C10-H12= 78.4307 C11-C10-H12=121.9445 C10-C11-C13=122.8466 C10-C11-H14=119.8688 C13-C11-H14=116.6852 C11-C13-H15=111.5582 C11-C13-H16=110.9889 H15-C13-H16=108.5326 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 -0.766298 1.220146 -0.212607 2 1 0 -1.236382 2.117224 0.185880 3 1 0 -0.814208 1.263451 -1.291506 4 6 0 -1.420137 -0.027819 0.305789 5 6 0 -1.311616 -1.195465 -0.298849 6 1 0 -0.872922 -1.290444 -1.263251 7 1 0 -1.679034 -2.105873 0.147009 8 1 0 -1.869134 0.030255 1.283248 9 1 0 1.679395 -2.101748 -0.146132 10 6 0 1.312485 -1.195023 0.297581 11 6 0 1.420183 -0.026957 -0.306051 12 1 0 0.871789 -1.292441 1.268076 13 6 0 0.766030 1.220765 0.212255 14 1 0 1.869361 0.032476 -1.283584 15 1 0 1.233848 2.109937 -0.187187 16 1 0 0.813408 1.263280 1.298739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923743 3.6625586 2.3283264 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 229.1684144356 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) = -231.674459293 A.U. after 10 cycles Convg = 0.4604D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002073223 -0.004489375 0.000134498 2 1 0.000019901 0.000501750 -0.003531890 3 1 0.001812529 0.000421821 -0.000527876 4 6 -0.000435394 0.004412263 0.000531450 5 6 -0.001007202 0.016300757 0.011281748 6 1 0.003992875 -0.000994220 -0.003320835 7 1 0.002435166 -0.000708202 0.002173162 8 1 0.001000056 -0.000147594 -0.000215305 9 1 -0.000397801 -0.001730620 -0.000449365 10 6 -0.002454471 -0.015612235 -0.004446856 11 6 -0.000871570 -0.002494825 -0.003317496 12 1 -0.000514560 -0.000296181 -0.000326329 13 6 -0.003761935 0.006605330 0.002294065 14 1 -0.000989197 0.000028566 0.000514854 15 1 0.000126242 -0.001341678 0.000663665 16 1 0.003118583 -0.000455555 -0.001457489 ------------------------------------------------------------------- Cartesian Forces: Max 0.016300757 RMS 0.004245135 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.003532( 1) 3 H 1 0.001887( 2) 2 -0.000041( 16) 4 C 1 0.001216( 3) 3 -0.000399( 17) 2 -0.000980( 30) 0 5 C 4 -0.003644( 4) 1 -0.010431( 18) 3 -0.000003( 31) 0 6 H 5 0.005221( 5) 4 0.001269( 19) 1 -0.000945( 32) 0 7 H 5 -0.002790( 6) 4 -0.001113( 20) 1 0.003030( 33) 0 8 H 4 -0.000922( 7) 1 -0.000276( 21) 5 0.000814( 34) 0 9 H 5 0.001632( 8) 4 -0.004505( 22) 1 -0.001875( 35) 0 10 C 5 0.015760( 9) 4 -0.008267( 23) 1 -0.008713( 36) 0 11 C 10 -0.003490( 10) 5 -0.009829( 24) 4 0.008559( 37) 0 12 H 10 0.000141( 11) 5 0.001226( 25) 4 0.000531( 38) 0 13 C 11 0.001487( 12) 10 -0.009885( 26) 5 -0.007773( 39) 0 14 H 11 -0.001026( 13) 10 0.000205( 27) 5 -0.000752( 40) 0 15 H 13 0.001343( 14) 11 0.000380( 28) 10 -0.001227( 41) 0 16 H 13 -0.003419( 15) 11 -0.000358( 29) 10 0.001111( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.015759935 RMS 0.004809966 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) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.40134 B2 -0.00013 0.39379 B3 0.00256 0.00422 0.51012 B4 0.00743 -0.00075 0.05169 0.58972 B5 -0.03162 0.02168 0.00410 -0.00813 0.45720 B6 0.01754 -0.01248 -0.00169 0.01425 -0.02890 B7 0.00701 -0.00498 0.00756 0.00860 -0.01230 B8 0.00200 0.00028 -0.00221 -0.00357 -0.01061 B9 0.02384 -0.01437 -0.03358 0.06361 -0.02289 B10 0.00469 -0.00071 -0.01510 -0.00344 -0.00885 B11 -0.00482 0.00564 -0.00463 -0.00096 0.00844 B12 -0.00399 0.00143 -0.03845 -0.02096 0.00102 B13 0.00649 -0.00540 0.00136 0.00344 -0.01298 B14 -0.00621 0.00454 -0.00454 -0.00006 0.01863 B15 0.01245 -0.00596 0.00024 0.00583 -0.03702 A1 0.00590 0.01929 -0.02287 -0.03119 -0.00593 A2 -0.01066 0.01467 0.01489 -0.01518 -0.00077 A3 -0.00068 0.00055 0.07525 0.17107 0.03265 A4 -0.00404 0.00391 0.00067 0.03118 0.00725 A5 -0.00132 0.00171 0.01216 0.03257 -0.01525 A6 -0.00234 0.00506 0.04097 -0.03846 -0.00203 A7 -0.01888 0.02949 -0.02997 -0.09194 -0.00080 A8 -0.03550 0.00477 -0.02987 0.36916 0.17451 A9 -0.06041 0.04041 -0.11776 0.12770 0.14600 A10 0.00411 -0.00205 0.00729 -0.00698 -0.00488 A11 -0.01907 0.01262 -0.07316 0.00382 0.04626 A12 0.00147 -0.00119 -0.00088 0.00263 0.00014 A13 0.00169 -0.00211 0.01567 -0.00677 0.00173 A14 -0.00304 0.00275 0.00268 -0.00101 -0.00004 D1 0.00746 0.00015 0.01224 -0.01356 0.00018 D2 -0.00891 0.00269 0.00040 -0.04663 -0.00390 D3 -0.00328 0.00280 -0.00949 0.01670 0.01911 D4 0.00764 -0.00336 0.00485 -0.00466 -0.01961 D5 0.00031 -0.00003 -0.00319 0.01106 0.00023 D6 0.00628 -0.00316 0.00468 -0.01189 -0.00538 D7 -0.04732 0.02560 0.02969 0.10368 0.08502 D8 -0.00777 0.00180 0.07007 -0.09097 -0.00202 D9 0.00017 0.00053 -0.00200 -0.00242 -0.00413 D10 -0.03183 0.01813 -0.02858 0.00220 0.08764 D11 0.00076 -0.00152 0.00219 -0.00157 0.00016 D12 0.00450 -0.00377 0.02675 0.02550 -0.00237 D13 -0.00261 0.00130 0.00757 -0.03824 0.00629 B6 B7 B8 B9 B10 B6 0.40950 B7 0.00727 0.39028 B8 0.00513 -0.00323 0.13414 B9 0.01727 0.01137 -0.04264 0.22975 B10 0.00863 0.00207 -0.01047 0.07326 0.59750 B11 -0.00391 -0.00102 0.00702 -0.00694 0.00313 B12 -0.00173 0.00070 -0.00212 -0.03484 0.04571 B13 0.00655 0.00116 -0.00427 0.01375 0.00962 B14 -0.00932 -0.00313 -0.00200 -0.00515 0.00253 B15 0.01921 0.00748 0.00727 0.01695 0.00502 A1 0.00081 0.00251 -0.00510 -0.00452 -0.01014 A2 -0.00036 0.00834 -0.00414 -0.00421 -0.00365 A3 -0.00820 -0.02707 0.01548 0.07342 0.00801 A4 -0.02221 0.00353 -0.00387 -0.01072 -0.01091 A5 0.00025 -0.00274 -0.00285 -0.00891 -0.00927 A6 -0.00003 0.00076 0.00074 -0.00278 -0.00061 A7 0.00032 -0.00641 0.87057 -0.13450 -0.08449 A8 -0.07947 -0.02014 -0.77184 0.58234 0.21301 A9 -0.06557 -0.02815 0.10219 0.47966 0.24375 A10 0.00331 0.00235 0.00121 0.04241 -0.02922 A11 -0.01958 -0.00677 0.01247 0.07865 0.20904 A12 0.00040 0.00077 -0.00149 0.00255 0.04263 A13 -0.00097 0.00058 -0.00352 -0.00760 -0.01126 A14 -0.00038 -0.00125 -0.00406 -0.00575 -0.00307 D1 0.00257 0.00057 0.00024 -0.00632 0.02688 D2 -0.00074 -0.00187 -0.00237 0.01112 -0.01316 D3 0.00657 -0.00037 0.00734 -0.04490 0.00763 D4 -0.00208 0.00112 -0.00451 0.02875 0.00371 D5 -0.00019 0.00607 0.00036 -0.00065 0.00047 D6 0.00329 0.00530 -0.02603 0.01300 0.04980 D7 -0.04613 -0.02117 0.07230 0.20029 -0.06051 D8 -0.00467 -0.00144 0.00177 -0.02039 -0.09468 D9 0.00098 -0.00085 -0.00184 -0.00337 0.03305 D10 -0.04342 -0.01502 0.06196 0.18145 0.10073 D11 -0.00022 0.00064 0.00749 -0.00825 0.00005 D12 0.00319 0.00213 -0.00133 -0.00381 -0.01422 D13 -0.00624 -0.00169 -0.00134 0.01463 -0.03294 B11 B12 B13 B14 B15 B11 0.39805 B12 -0.00289 0.51685 B13 -0.00121 0.00710 0.38940 B14 0.00102 0.00114 -0.00177 0.39636 B15 -0.00266 0.00382 0.00707 -0.00314 0.40458 A1 -0.00169 0.02148 0.00030 -0.00213 0.00443 A2 -0.00217 0.00678 0.00067 -0.00344 0.00899 A3 0.00375 -0.08236 -0.00256 0.01451 -0.01500 A4 0.00213 0.00433 -0.00253 0.00118 -0.00304 A5 -0.00011 0.00498 -0.00081 0.00066 -0.00240 A6 0.00047 -0.00022 -0.00062 0.00000 -0.00017 A7 0.04209 -0.02469 0.00147 0.02144 -0.04142 A8 -0.00109 -0.12256 -0.02734 0.04414 -0.03584 A9 0.04713 -0.08057 -0.02854 0.06985 -0.08343 A10 -0.01461 0.00830 -0.00084 -0.00068 0.00118 A11 0.00440 0.03094 -0.02947 0.02992 -0.03597 A12 0.00351 -0.04050 0.00220 0.00079 -0.00320 A13 -0.00197 0.04505 -0.00156 0.00084 -0.01455 A14 0.00299 0.04453 0.00405 -0.01701 -0.00075 D1 -0.00304 0.02514 0.00183 0.00011 -0.00104 D2 0.00064 0.03695 -0.00093 0.00123 -0.00596 D3 0.00088 -0.00713 -0.00204 0.00087 -0.00312 D4 0.00048 0.00236 0.00133 -0.00271 0.00818 D5 0.00194 -0.00154 -0.00028 -0.00012 0.00147 D6 -0.04522 0.01989 0.00293 0.00046 0.00610 D7 0.07139 -0.05209 -0.01734 0.03599 -0.05907 D8 -0.01735 0.08472 -0.00947 -0.00146 -0.00423 D9 0.00099 -0.00379 0.00341 0.00006 0.00118 D10 0.02852 0.02811 -0.00979 0.03315 -0.04137 D11 -0.00203 -0.00846 -0.00540 0.00032 -0.00101 D12 -0.00558 -0.00634 0.00331 0.00580 0.01438 D13 0.00152 0.00706 -0.00429 -0.01058 -0.01275 A1 A2 A3 A4 A5 A1 0.26031 A2 0.11678 0.28465 A3 -0.07230 -0.02396 0.79362 A4 0.00000 0.00048 -0.03456 0.26642 A5 -0.00408 -0.00443 0.02256 0.09258 0.26334 A6 0.00476 0.02324 0.13786 -0.02184 0.00616 A7 -0.01683 -0.02353 0.05989 0.00708 0.00344 A8 -0.09167 -0.02795 0.71559 -0.02615 -0.03295 A9 -0.08250 -0.05932 0.51415 -0.03083 -0.04926 A10 -0.00416 -0.00362 0.01069 -0.00547 0.00151 A11 -0.01632 0.00652 0.13540 -0.01386 -0.01516 A12 -0.00007 0.00109 0.00515 -0.00167 -0.00008 A13 -0.00150 -0.00288 -0.01676 0.00090 0.00081 A14 -0.00006 0.00046 0.00730 -0.00054 -0.00037 D1 -0.02732 -0.05788 -0.07581 -0.00561 -0.00154 D2 0.03879 -0.03095 -0.13925 0.00065 0.00112 D3 0.00372 0.00325 -0.01141 -0.01220 -0.05068 D4 -0.00569 -0.00190 0.00307 0.04806 0.01798 D5 0.00472 -0.01074 -0.02989 -0.00474 0.00404 D6 0.00084 -0.00046 -0.00969 0.00054 0.00512 D7 -0.03911 -0.06225 0.23470 -0.03146 -0.00079 D8 0.02286 -0.04087 -0.30888 0.01192 0.00661 D9 -0.00102 -0.00128 0.00590 0.00003 0.00070 D10 -0.03166 -0.04654 0.06370 -0.01669 -0.02136 D11 0.00040 0.00118 -0.00021 0.00116 0.00032 D12 -0.00443 0.00029 0.00400 -0.00372 -0.00257 D13 0.00607 -0.00316 -0.06168 0.00651 0.00515 A6 A7 A8 A9 A10 A6 0.29828 A7 0.00169 9.32623 A8 -0.00670 -8.70776 11.30171 A9 -0.00863 0.52009 2.18846 3.24821 A10 -0.00119 -0.04411 0.08423 0.08081 0.19668 A11 -0.00483 0.11907 0.38947 0.77084 0.01171 A12 0.00024 -0.00774 0.01291 -0.00187 -0.00550 A13 0.00084 0.00475 -0.06196 -0.09075 -0.00164 A14 -0.00059 -0.02639 -0.01365 -0.03255 -0.00230 D1 -0.00087 -0.01468 -0.10007 -0.01755 0.00123 D2 0.00137 0.00034 -0.14137 -0.02028 -0.00304 D3 -0.00882 0.02247 0.00902 -0.02473 -0.00812 D4 -0.00462 -0.01943 -0.00766 0.03439 -0.00600 D5 -0.02723 0.00316 -0.00021 0.00376 0.00051 D6 -0.00097 -0.11481 0.11038 -0.10093 0.06648 D7 -0.00100 0.47285 0.85046 1.34830 -0.03372 D8 0.00484 0.23628 -0.51181 -0.28364 0.04090 D9 0.00009 -0.11615 0.16818 0.00510 -0.00482 D10 -0.00177 0.35091 0.91096 1.35492 0.00546 D11 -0.00022 -0.02650 0.01765 -0.01356 -0.02660 D12 0.00042 -0.03322 0.00345 -0.11748 0.00193 D13 0.00151 0.04145 -0.01019 -0.00546 0.00018 A11 A12 A13 A14 D1 A11 0.79617 A12 0.14348 0.29837 A13 -0.01115 0.00569 0.26258 A14 -0.01415 -0.02225 0.09021 0.26320 D1 0.00297 0.00013 -0.00157 0.00068 0.15954 D2 -0.06361 -0.00261 0.00343 -0.00212 0.10323 D3 -0.00543 -0.00143 0.00224 0.00275 -0.00110 D4 0.00814 0.00033 -0.00299 -0.00235 0.00247 D5 -0.00038 0.00037 -0.00016 -0.00073 0.01731 D6 0.04078 -0.00734 0.01213 0.00221 -0.00169 D7 0.01820 0.00644 -0.03089 -0.03961 -0.01107 D8 -0.28353 -0.03131 0.03242 -0.04173 0.04304 D9 0.00491 0.01800 0.00028 0.00064 -0.00037 D10 0.19503 -0.03022 -0.01696 -0.05401 0.00488 D11 0.02860 0.02708 -0.00392 0.00453 -0.00074 D12 -0.08693 0.00567 -0.02197 -0.05117 0.00279 D13 -0.04163 0.00687 0.05570 0.01389 -0.00577 D2 D3 D4 D5 D6 D2 0.23008 D3 -0.00157 0.15215 D4 -0.00423 -0.03208 0.13761 D5 0.03666 -0.01989 -0.01521 0.09907 D6 0.00156 -0.00025 -0.00291 0.00007 0.88880 D7 0.12468 -0.09937 -0.05206 -0.00249 -0.89624 D8 0.19690 -0.00411 -0.00073 -0.00362 0.25674 D9 -0.00075 0.00058 -0.00424 -0.00095 0.22583 D10 0.05225 -0.00998 0.01078 -0.00026 0.00414 D11 0.00052 -0.00012 -0.00031 -0.00176 0.00271 D12 -0.00315 -0.00001 0.00258 0.00024 -0.00649 D13 0.02180 0.00187 -0.00566 -0.00108 0.00531 D7 D8 D9 D10 D11 D7 2.08185 D8 0.06555 0.97506 D9 -0.20302 -0.13889 0.26562 D10 0.77425 0.31600 0.02510 1.12836 D11 -0.00374 0.00116 0.00320 -0.06306 0.09910 D12 0.00212 0.03931 -0.00346 -0.00374 -0.01598 D13 0.06222 0.15555 0.00246 0.16795 -0.01858 D12 D13 D12 0.14508 D13 -0.04575 0.17564 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 146.54118 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05670 -0.00202 -0.00777 -0.00054 -0.00831 2.04839 B2 2.04247 0.00120 0.00457 0.00027 0.00485 2.04732 B3 2.83689 -0.00040 0.00479 0.00005 0.00484 2.84173 B4 2.49327 0.00023 -0.00373 0.00000 -0.00373 2.48953 B5 2.01018 0.00368 0.01222 0.00128 0.01350 2.02368 B6 2.03760 -0.00189 -0.00702 -0.00063 -0.00765 2.02996 B7 2.03565 -0.00071 -0.00236 -0.00011 -0.00247 2.03318 B8 5.91301 0.00309 0.02033 -0.00019 0.02014 5.93315 B9 5.08531 0.00507 0.02288 0.00015 0.02303 5.10834 B10 2.49297 0.00014 -0.00349 0.00006 -0.00343 2.48954 B11 2.02259 0.00042 0.00143 -0.00005 0.00138 2.02397 B12 2.83671 -0.00064 0.00495 0.00007 0.00502 2.84173 B13 2.03606 -0.00072 -0.00273 -0.00014 -0.00287 2.03319 B14 2.04321 0.00107 0.00439 0.00026 0.00465 2.04786 B15 2.05668 -0.00221 -0.00824 -0.00055 -0.00879 2.04789 A1 1.88948 -0.00019 -0.00231 -0.00003 -0.00234 1.88714 A2 1.93767 -0.00028 -0.00280 -0.00001 -0.00281 1.93486 A3 2.14317 0.00002 0.00020 0.00003 0.00023 2.14340 A4 2.12753 0.00027 0.00074 -0.00010 0.00064 2.12817 A5 2.12906 -0.00028 0.00168 0.00008 0.00176 2.13082 A6 2.03763 -0.00023 -0.00049 0.00002 -0.00047 2.03715 A7 1.88871 -0.00104 -0.00493 -0.00009 -0.00502 1.88368 A8 1.54928 0.00193 -0.00384 -0.00005 -0.00390 1.54539 A9 1.54913 0.00191 -0.00375 -0.00004 -0.00380 1.54534 A10 1.36887 0.00070 -0.00532 -0.00012 -0.00544 1.36343 A11 2.14408 0.00002 -0.00054 -0.00005 -0.00059 2.14349 A12 2.09211 0.00023 0.00030 -0.00001 0.00029 2.09239 A13 1.94706 0.00038 -0.00412 -0.00011 -0.00423 1.94283 A14 1.93712 0.00022 -0.00225 0.00000 -0.00225 1.93487 D1 2.14707 0.00095 -0.01238 -0.00012 -0.01250 2.13457 D2 0.67494 -0.00099 0.00381 0.00007 0.00388 0.67882 D3 -0.15902 -0.00056 0.00712 0.00014 0.00725 -0.15177 D4 3.00335 0.00204 -0.00362 -0.00015 -0.00377 2.99958 D5 2.98590 0.00049 0.00187 -0.00001 0.00186 2.98777 D6 1.14749 -0.00056 -0.00085 -0.00003 -0.00088 1.14661 D7 1.15865 0.00018 -0.00117 -0.00002 -0.00119 1.15746 D8 -0.96682 0.00143 -0.00113 -0.00001 -0.00114 -0.96796 D9 1.17993 0.00075 0.00077 -0.00007 0.00070 1.18063 D10 1.15856 0.00047 -0.00111 -0.00001 -0.00112 1.15744 D11 -1.82288 -0.00061 -0.00280 -0.00001 -0.00282 -1.82569 D12 -3.49445 0.00006 -0.00807 -0.00001 -0.00808 -3.50253 D13 0.67389 -0.00093 0.00479 0.00000 0.00479 0.67867 Item Value Threshold Pt 41 Converged? Maximum Force 0.005069 0.000450 NO RMS Force 0.001433 0.000300 NO Maximum Displacement 0.023031 0.001800 NO RMS Displacement 0.006773 0.001200 NO Predicted change in energy=-1.409872D-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 H 1 1.083959( 1) 3 3 H 1 1.083394( 2) 2 108.125( 16) 4 4 C 1 1.503779( 3) 3 110.859( 17) 2 122.302( 30) 0 5 5 C 4 1.317405( 4) 1 122.808( 18) 3 38.893( 31) 0 6 6 H 5 1.070885( 5) 4 121.935( 19) 1 -8.696( 32) 0 7 7 H 5 1.074206( 6) 4 122.087( 20) 1 171.863( 33) 0 8 8 H 4 1.075911( 7) 1 116.720( 21) 5 171.186( 34) 0 9 9 H 5 3.139687( 8) 4 107.927( 22) 1 65.696( 35) 0 10 10 C 5 2.703216( 9) 4 88.544( 23) 1 66.317( 36) 0 11 11 C 10 1.317408( 10) 5 88.541( 24) 4 -55.460( 37) 0 12 12 H 10 1.071041( 11) 5 78.119( 25) 4 67.645( 38) 0 13 13 C 11 1.503777( 12) 10 122.813( 26) 5 66.316( 39) 0 14 14 H 11 1.075916( 13) 10 119.885( 27) 5 -104.605( 40) 0 15 15 H 13 1.083681( 14) 11 111.316( 28) 10 -200.680( 41) 0 16 16 H 13 1.083696( 15) 11 110.860( 29) 10 38.885( 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 1 0 0.000000 0.000000 1.083959 3 1 0 1.029636 0.000000 -0.337036 4 6 0 -0.742492 1.187752 -0.547085 5 6 0 -0.563392 1.639402 -1.771622 6 1 0 0.219721 1.271034 -2.402364 7 1 0 -1.187444 2.404658 -2.194541 8 1 0 -1.544003 1.576965 0.055972 9 1 0 -1.576079 -0.559757 -3.770573 10 6 0 -1.634397 -0.661244 -2.702940 11 6 0 -0.728490 -1.323098 -2.012400 12 1 0 -2.478821 -0.199160 -2.233307 13 6 0 -0.692700 -1.327643 -0.509055 14 1 0 0.110174 -1.769284 -2.517529 15 1 0 -0.137423 -2.177911 -0.130803 16 1 0 -1.695071 -1.369694 -0.099323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083959 0.000000 3 H 1.083394 1.754815 0.000000 4 C 1.503779 2.149966 2.143668 0.000000 5 C 2.478648 3.340568 2.698780 1.317405 0.000000 6 H 2.726748 3.717291 2.556769 2.091614 1.070885 7 H 3.465316 4.235678 3.761403 2.095937 1.074206 8 H 2.207690 2.434650 3.043828 1.075911 2.074994 9 H 4.124872 5.134572 4.346522 3.760257 3.139687 10 C 3.227132 4.177212 3.623785 2.976910 2.703216 11 C 2.516155 3.445101 2.765581 2.907183 2.976850 12 H 3.342436 4.145898 3.993092 2.789572 2.694872 13 C 1.581646 2.186358 2.181436 2.516175 3.227096 14 H 3.079035 4.014127 2.954712 3.654278 3.553759 15 H 2.186159 2.497564 2.479487 3.444864 4.176795 16 H 2.181557 2.479815 3.058855 2.765580 3.623802 6 7 8 9 10 6 H 0.000000 7 H 1.818904 0.000000 8 H 3.041009 2.424256 0.000000 9 H 2.906663 3.379744 4.382813 0.000000 10 C 2.694772 3.139743 3.553778 1.074030 0.000000 11 C 2.789389 3.760316 3.654256 2.095774 1.317408 12 H 3.077691 2.906721 3.044553 1.818835 1.071041 13 C 3.342192 4.125009 3.079077 3.465185 2.478711 14 H 3.044469 4.382913 4.533937 2.424154 2.075008 15 H 4.145209 5.134345 4.014031 4.235101 3.340225 16 H 3.992978 4.346649 2.954613 3.761414 2.698964 11 12 13 14 15 11 C 0.000000 12 H 2.091817 0.000000 13 C 1.503777 2.727040 0.000000 14 H 1.075916 3.041212 2.207627 0.000000 15 H 2.149529 3.717274 1.083681 2.434079 0.000000 16 H 2.143902 2.557011 1.083696 3.044060 1.755128 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.1251 H2-C1-C4=111.3342 H3-C1-C4=110.8592 C1-C4-C5=122.8077 C4-C5-H6=121.9351 C4-C5-H7=122.0867 H6-C5-H7=115.976 C1-C4-H8=116.7203 C5-C4-H8=119.8845 C4-C5-H9=107.9272 H6-C5-H9= 67.6623 H7-C5-H9= 93.4942 C4-C5-C10= 88.5443 H6-C5-C10= 78.115 H7-C5-C10=103.9157 H9-C5-C10= 19.3925 C5-C10-C11= 88.5414 C5-C10-H12= 78.1188 C11-C10-H12=121.9419 C10-C11-C13=122.813 C10-C11-H14=119.8852 C13-C11-H14=116.7146 C11-C13-H15=111.3159 C11-C13-H16=110.8598 H15-C13-H16=108.1515 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 -0.762000 1.219904 -0.211985 2 1 0 -1.235025 2.110208 0.186226 3 1 0 -0.816659 1.264072 -1.293098 4 6 0 -1.420828 -0.028312 0.306914 5 6 0 -1.318171 -1.194000 -0.298221 6 1 0 -0.872870 -1.291947 -1.267194 7 1 0 -1.683366 -2.101479 0.145662 8 1 0 -1.868747 0.031204 1.283342 9 1 0 1.683791 -2.100984 -0.145752 10 6 0 1.318438 -1.193788 0.298158 11 6 0 1.420819 -0.028027 -0.306889 12 1 0 0.873159 -1.292049 1.267281 13 6 0 0.761758 1.220066 0.212002 14 1 0 1.868757 0.031689 -1.283301 15 1 0 1.234576 2.110029 -0.186461 16 1 0 0.816280 1.264195 1.293426 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5982804 3.6539515 2.3265104 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 229.1998770199 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) = -231.675037837 A.U. after 10 cycles Convg = 0.4390D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252364 -0.000878011 -0.001996586 2 1 0.000183406 -0.000010975 -0.000297586 3 1 0.000026782 0.000025729 -0.000316581 4 6 0.000608888 0.002518381 0.001709612 5 6 0.004401458 0.012607111 0.006714735 6 1 0.000203822 0.000910680 0.000120152 7 1 0.000861329 0.001616807 0.001143724 8 1 0.000294875 0.000191954 0.000392228 9 1 -0.000582964 -0.002021402 -0.000560443 10 6 -0.003952511 -0.013399586 -0.005135152 11 6 -0.000391966 -0.002871603 -0.001063437 12 1 -0.000273409 -0.000704642 -0.000602241 13 6 -0.000809535 0.002277940 -0.000161466 14 1 -0.000096521 -0.000494621 0.000131389 15 1 -0.000238251 0.000033364 0.000111606 16 1 0.000016962 0.000198875 -0.000189953 ------------------------------------------------------------------- Cartesian Forces: Max 0.013399586 RMS 0.003185059 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000298( 1) 3 H 1 0.000124( 2) 2 -0.000376( 16) 4 C 1 -0.000289( 3) 3 -0.000571( 17) 2 0.000021( 30) 0 5 C 4 -0.001223( 4) 1 -0.007736( 18) 3 -0.000732( 31) 0 6 H 5 -0.000235( 5) 4 0.000841( 19) 1 -0.001393( 32) 0 7 H 5 0.000201( 6) 4 -0.001194( 20) 1 0.003557( 33) 0 8 H 4 0.000070( 7) 1 -0.000382( 21) 5 0.000885( 34) 0 9 H 5 0.001961( 8) 4 -0.005331( 22) 1 -0.001678( 35) 0 10 C 5 0.017389( 9) 4 0.002069( 23) 1 -0.004952( 36) 0 11 C 10 -0.001229( 10) 5 0.000265( 24) 4 0.006916( 37) 0 12 H 10 -0.000353( 11) 5 0.001743( 25) 4 0.000515( 38) 0 13 C 11 -0.000272( 12) 10 -0.007292( 26) 5 -0.003651( 39) 0 14 H 11 0.000068( 13) 10 0.000509( 27) 5 -0.000796( 40) 0 15 H 13 -0.000109( 14) 11 0.000320( 28) 10 -0.000352( 41) 0 16 H 13 -0.000095( 15) 11 -0.000342( 29) 10 -0.000378( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017388982 RMS 0.003675439 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) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.40188 B2 -0.00044 0.39396 B3 0.00225 0.00440 0.51029 B4 0.00775 -0.00092 0.05150 0.58989 B5 -0.03260 0.02223 0.00466 -0.00872 0.45896 B6 0.01805 -0.01276 -0.00198 0.01454 -0.02982 B7 0.00720 -0.00508 0.00746 0.00870 -0.01263 B8 0.00220 0.00017 -0.00231 -0.00343 -0.01095 B9 0.02432 -0.01464 -0.03384 0.06393 -0.02373 B10 0.00505 -0.00091 -0.01531 -0.00324 -0.00950 B11 -0.00493 0.00570 -0.00457 -0.00102 0.00862 B12 -0.00426 0.00158 -0.03830 -0.02111 0.00151 B13 0.00668 -0.00551 0.00125 0.00356 -0.01333 B14 -0.00651 0.00471 -0.00438 -0.00025 0.01917 B15 0.01306 -0.00630 -0.00011 0.00620 -0.03812 A1 0.00592 0.01928 -0.02288 -0.03116 -0.00595 A2 -0.01065 0.01466 0.01488 -0.01517 -0.00078 A3 -0.00079 0.00060 0.07525 0.17091 0.03278 A4 -0.00416 0.00398 0.00074 0.03110 0.00746 A5 -0.00143 0.00177 0.01221 0.03249 -0.01506 A6 -0.00239 0.00509 0.04100 -0.03849 -0.00194 A7 -0.01915 0.02963 -0.02983 -0.09211 -0.00033 A8 -0.03548 0.00474 -0.03008 0.36889 0.17426 A9 -0.06036 0.04036 -0.11797 0.12745 0.14571 A10 0.00433 -0.00217 0.00718 -0.00683 -0.00526 A11 -0.01922 0.01269 -0.07314 0.00364 0.04645 A12 0.00147 -0.00119 -0.00089 0.00263 0.00013 A13 0.00165 -0.00209 0.01569 -0.00680 0.00180 A14 -0.00307 0.00277 0.00269 -0.00103 0.00001 D1 0.00740 0.00018 0.01225 -0.01363 0.00026 D2 -0.00901 0.00275 0.00046 -0.04669 -0.00371 D3 -0.00347 0.00290 -0.00939 0.01657 0.01944 D4 0.00794 -0.00353 0.00470 -0.00445 -0.02012 D5 0.00033 -0.00004 -0.00320 0.01107 0.00019 D6 0.00644 -0.00324 0.00460 -0.01178 -0.00564 D7 -0.04771 0.02580 0.02980 0.10329 0.08559 D8 -0.00791 0.00188 0.07017 -0.09103 -0.00175 D9 0.00029 0.00046 -0.00205 -0.00233 -0.00434 D10 -0.03199 0.01821 -0.02859 0.00197 0.08781 D11 0.00075 -0.00152 0.00219 -0.00157 0.00016 D12 0.00444 -0.00374 0.02675 0.02543 -0.00229 D13 -0.00269 0.00135 0.00764 -0.03825 0.00645 B6 B7 B8 B9 B10 B6 0.40997 B7 0.00744 0.39034 B8 0.00532 -0.00316 0.13417 B9 0.01771 0.01152 -0.04252 0.23009 B10 0.00896 0.00219 -0.01033 0.07358 0.59774 B11 -0.00401 -0.00106 0.00698 -0.00703 0.00306 B12 -0.00197 0.00061 -0.00223 -0.03509 0.04554 B13 0.00673 0.00122 -0.00420 0.01392 0.00975 B14 -0.00960 -0.00323 -0.00210 -0.00540 0.00233 B15 0.01979 0.00768 0.00748 0.01747 0.00543 A1 0.00083 0.00251 -0.00511 -0.00453 -0.01013 A2 -0.00035 0.00834 -0.00415 -0.00422 -0.00364 A3 -0.00830 -0.02709 0.01560 0.07354 0.00792 A4 -0.02232 0.00349 -0.00390 -0.01081 -0.01099 A5 0.00015 -0.00278 -0.00286 -0.00897 -0.00934 A6 -0.00008 0.00074 0.00073 -0.00281 -0.00064 A7 0.00007 -0.00649 0.87051 -0.13468 -0.08468 A8 -0.07943 -0.02008 -0.77136 0.58301 0.21296 A9 -0.06551 -0.02808 0.10266 0.48033 0.24372 A10 0.00351 0.00242 0.00125 0.04256 -0.02907 A11 -0.01971 -0.00680 0.01257 0.07874 0.20892 A12 0.00040 0.00078 -0.00147 0.00257 0.04263 A13 -0.00101 0.00057 -0.00353 -0.00762 -0.01129 A14 -0.00041 -0.00126 -0.00406 -0.00576 -0.00309 D1 0.00252 0.00055 0.00028 -0.00628 0.02684 D2 -0.00084 -0.00191 -0.00242 0.01102 -0.01323 D3 0.00640 -0.00043 0.00730 -0.04502 0.00750 D4 -0.00180 0.00121 -0.00445 0.02893 0.00392 D5 -0.00017 0.00608 0.00037 -0.00064 0.00048 D6 0.00343 0.00535 -0.02600 0.01309 0.04990 D7 -0.04648 -0.02126 0.07243 0.20034 -0.06080 D8 -0.00480 -0.00149 0.00168 -0.02057 -0.09477 D9 0.00110 -0.00081 -0.00183 -0.00331 0.03314 D10 -0.04356 -0.01505 0.06214 0.18164 0.10060 D11 -0.00022 0.00064 0.00749 -0.00825 0.00005 D12 0.00314 0.00212 -0.00129 -0.00378 -0.01427 D13 -0.00631 -0.00172 -0.00142 0.01450 -0.03299 B11 B12 B13 B14 B15 B11 0.39807 B12 -0.00284 0.51697 B13 -0.00124 0.00700 0.38947 B14 0.00108 0.00130 -0.00188 0.39652 B15 -0.00278 0.00352 0.00728 -0.00348 0.40528 A1 -0.00169 0.02147 0.00030 -0.00213 0.00445 A2 -0.00217 0.00677 0.00067 -0.00344 0.00900 A3 0.00375 -0.08227 -0.00259 0.01450 -0.01507 A4 0.00215 0.00440 -0.00257 0.00124 -0.00318 A5 -0.00009 0.00504 -0.00084 0.00071 -0.00252 A6 0.00048 -0.00019 -0.00064 0.00003 -0.00022 A7 0.04214 -0.02455 0.00137 0.02157 -0.04171 A8 -0.00117 -0.12248 -0.02730 0.04393 -0.03563 A9 0.04705 -0.08050 -0.02850 0.06964 -0.08319 A10 -0.01465 0.00819 -0.00076 -0.00079 0.00141 A11 0.00440 0.03104 -0.02951 0.02994 -0.03607 A12 0.00351 -0.04050 0.00220 0.00078 -0.00319 A13 -0.00196 0.04507 -0.00158 0.00086 -0.01460 A14 0.00300 0.04454 0.00404 -0.01700 -0.00078 D1 -0.00304 0.02518 0.00182 0.00011 -0.00108 D2 0.00066 0.03700 -0.00097 0.00129 -0.00608 D3 0.00091 -0.00703 -0.00211 0.00096 -0.00333 D4 0.00043 0.00220 0.00143 -0.00285 0.00850 D5 0.00194 -0.00155 -0.00028 -0.00013 0.00149 D6 -0.04524 0.01981 0.00298 0.00038 0.00627 D7 0.07142 -0.05185 -0.01746 0.03609 -0.05940 D8 -0.01731 0.08478 -0.00952 -0.00136 -0.00440 D9 0.00097 -0.00386 0.00345 0.00001 0.00131 D10 0.02851 0.02823 -0.00982 0.03314 -0.04145 D11 -0.00203 -0.00846 -0.00540 0.00032 -0.00102 D12 -0.00558 -0.00631 0.00329 0.00581 0.01434 D13 0.00154 0.00709 -0.00432 -0.01052 -0.01285 A1 A2 A3 A4 A5 A1 0.26030 A2 0.11677 0.28465 A3 -0.07223 -0.02392 0.79305 A4 0.00000 0.00048 -0.03459 0.26644 A5 -0.00407 -0.00442 0.02248 0.09260 0.26334 A6 0.00476 0.02324 0.13784 -0.02183 0.00616 A7 -0.01682 -0.02353 0.05981 0.00713 0.00347 A8 -0.09143 -0.02782 0.71379 -0.02632 -0.03327 A9 -0.08226 -0.05920 0.51241 -0.03100 -0.04957 A10 -0.00417 -0.00362 0.01078 -0.00551 0.00149 A11 -0.01624 0.00656 0.13482 -0.01389 -0.01524 A12 -0.00006 0.00109 0.00510 -0.00167 -0.00009 A13 -0.00149 -0.00287 -0.01678 0.00091 0.00081 A14 -0.00006 0.00046 0.00727 -0.00054 -0.00037 D1 -0.02729 -0.05787 -0.07604 -0.00562 -0.00157 D2 0.03878 -0.03096 -0.13921 0.00067 0.00114 D3 0.00373 0.00325 -0.01150 -0.01217 -0.05066 D4 -0.00571 -0.00191 0.00323 0.04801 0.01796 D5 0.00472 -0.01074 -0.02989 -0.00474 0.00404 D6 0.00083 -0.00047 -0.00959 0.00052 0.00511 D7 -0.03899 -0.06219 0.23371 -0.03147 -0.00090 D8 0.02284 -0.04089 -0.30871 0.01197 0.00667 D9 -0.00103 -0.00128 0.00601 0.00002 0.00070 D10 -0.03155 -0.04648 0.06285 -0.01673 -0.02148 D11 0.00040 0.00118 -0.00020 0.00116 0.00032 D12 -0.00440 0.00030 0.00380 -0.00373 -0.00259 D13 0.00604 -0.00318 -0.06148 0.00655 0.00519 A6 A7 A8 A9 A10 A6 0.29828 A7 0.00171 9.32633 A8 -0.00682 -8.70819 11.29622 A9 -0.00874 0.51966 2.18320 3.24316 A10 -0.00120 -0.04419 0.08466 0.08123 0.19674 A11 -0.00485 0.11900 0.38761 0.76905 0.01180 A12 0.00024 -0.00776 0.01276 -0.00201 -0.00549 A13 0.00085 0.00477 -0.06207 -0.09085 -0.00165 A14 -0.00058 -0.02638 -0.01375 -0.03264 -0.00230 D1 -0.00088 -0.01471 -0.10079 -0.01825 0.00126 D2 0.00138 0.00039 -0.14132 -0.02023 -0.00308 D3 -0.00881 0.02254 0.00864 -0.02510 -0.00816 D4 -0.00464 -0.01953 -0.00698 0.03506 -0.00593 D5 -0.02723 0.00315 -0.00019 0.00379 0.00051 D6 -0.00098 -0.11486 0.11078 -0.10054 0.06651 D7 -0.00103 0.47279 0.84719 1.34514 -0.03362 D8 0.00487 0.23638 -0.51138 -0.28323 0.04081 D9 0.00008 -0.11618 0.16858 0.00550 -0.00480 D10 -0.00181 0.35078 0.90826 1.35231 0.00561 D11 -0.00022 -0.02649 0.01767 -0.01354 -0.02661 D12 0.00041 -0.03324 0.00280 -0.11810 0.00195 D13 0.00153 0.04153 -0.00964 -0.00494 0.00011 A11 A12 A13 A14 D1 A11 0.79558 A12 0.14343 0.29837 A13 -0.01118 0.00568 0.26258 A14 -0.01418 -0.02225 0.09021 0.26320 D1 0.00274 0.00011 -0.00158 0.00067 0.15945 D2 -0.06357 -0.00261 0.00344 -0.00212 0.10325 D3 -0.00550 -0.00144 0.00225 0.00276 -0.00112 D4 0.00829 0.00035 -0.00300 -0.00236 0.00252 D5 -0.00038 0.00037 -0.00016 -0.00073 0.01731 D6 0.04088 -0.00733 0.01212 0.00221 -0.00166 D7 0.01720 0.00635 -0.03093 -0.03965 -0.01146 D8 -0.28335 -0.03130 0.03244 -0.04172 0.04311 D9 0.00501 0.01802 0.00028 0.00064 -0.00033 D10 0.19416 -0.03029 -0.01700 -0.05405 0.00455 D11 0.02861 0.02708 -0.00392 0.00453 -0.00074 D12 -0.08713 0.00565 -0.02198 -0.05117 0.00271 D13 -0.04142 0.00688 0.05572 0.01390 -0.00569 D2 D3 D4 D5 D6 D2 0.23010 D3 -0.00153 0.15219 D4 -0.00429 -0.03214 0.13769 D5 0.03666 -0.01989 -0.01520 0.09907 D6 0.00152 -0.00027 -0.00287 0.00007 0.88882 D7 0.12479 -0.09946 -0.05188 -0.00249 -0.89612 D8 0.19692 -0.00403 -0.00086 -0.00363 0.25667 D9 -0.00077 0.00056 -0.00422 -0.00094 0.22583 D10 0.05231 -0.01010 0.01103 -0.00025 0.00429 D11 0.00052 -0.00012 -0.00031 -0.00176 0.00271 D12 -0.00314 -0.00003 0.00263 0.00024 -0.00646 D13 0.02181 0.00194 -0.00577 -0.00108 0.00525 D7 D8 D9 D10 D11 D7 2.08019 D8 0.06591 0.97506 D9 -0.20287 -0.13895 0.26562 D10 0.77275 0.31625 0.02526 1.12708 D11 -0.00373 0.00116 0.00320 -0.06305 0.09910 D12 0.00178 0.03938 -0.00343 -0.00404 -0.01598 D13 0.06260 0.15553 0.00241 0.16824 -0.01858 D12 D13 D12 0.14501 D13 -0.04568 0.17560 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 147.24883 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04839 -0.00024 -0.00110 0.00021 -0.00089 2.04750 B2 2.04732 0.00013 0.00062 -0.00014 0.00048 2.04780 B3 2.84173 0.00003 0.00051 -0.00035 0.00017 2.84190 B4 2.48953 -0.00005 -0.00041 0.00021 -0.00020 2.48934 B5 2.02368 0.00044 0.00187 -0.00030 0.00157 2.02525 B6 2.02996 -0.00024 -0.00104 0.00019 -0.00085 2.02911 B7 2.03318 -0.00007 -0.00031 0.00008 -0.00024 2.03294 B8 5.93315 -0.00001 -0.00084 0.00061 -0.00022 5.93293 B9 5.10834 0.00004 0.00024 -0.00012 0.00011 5.10845 B10 2.48954 -0.00004 -0.00036 0.00019 -0.00017 2.48938 B11 2.02397 0.00003 0.00013 -0.00004 0.00009 2.02406 B12 2.84173 0.00003 0.00054 -0.00037 0.00016 2.84189 B13 2.03319 -0.00007 -0.00037 0.00010 -0.00027 2.03292 B14 2.04786 0.00012 0.00059 -0.00014 0.00045 2.04831 B15 2.04789 -0.00025 -0.00116 0.00021 -0.00095 2.04694 A1 1.88714 0.00000 -0.00024 0.00020 -0.00004 1.88710 A2 1.93486 -0.00001 -0.00027 0.00017 -0.00011 1.93475 A3 2.14340 0.00001 -0.00004 0.00010 0.00006 2.14346 A4 2.12817 0.00001 0.00005 -0.00004 0.00001 2.12818 A5 2.13082 0.00002 0.00023 -0.00009 0.00014 2.13096 A6 2.03715 0.00000 -0.00003 -0.00001 -0.00004 2.03711 A7 1.88368 -0.00002 0.00001 0.00000 0.00000 1.88369 A8 1.54539 0.00001 -0.00009 0.00009 0.00000 1.54539 A9 1.54534 0.00000 -0.00007 0.00009 0.00002 1.54536 A10 1.36343 -0.00002 -0.00044 0.00029 -0.00015 1.36328 A11 2.14349 -0.00001 -0.00016 0.00012 -0.00004 2.14346 A12 2.09239 0.00000 0.00003 0.00000 0.00003 2.09242 A13 1.94283 -0.00001 -0.00042 0.00033 -0.00009 1.94274 A14 1.93487 0.00000 -0.00020 0.00017 -0.00003 1.93484 D1 2.13457 -0.00003 -0.00129 0.00107 -0.00022 2.13435 D2 0.67882 0.00001 0.00079 -0.00066 0.00012 0.67894 D3 -0.15177 0.00001 0.00032 -0.00021 0.00011 -0.15166 D4 2.99958 -0.00002 -0.00084 0.00061 -0.00023 2.99935 D5 2.98777 0.00000 -0.00021 0.00018 -0.00003 2.98774 D6 1.14661 -0.00002 -0.00013 0.00006 -0.00008 1.14654 D7 1.15746 -0.00001 -0.00019 0.00012 -0.00007 1.15739 D8 -0.96796 0.00002 -0.00017 0.00019 0.00003 -0.96794 D9 1.18063 0.00001 -0.00010 0.00012 0.00003 1.18065 D10 1.15744 -0.00001 -0.00018 0.00012 -0.00006 1.15738 D11 -1.82569 -0.00001 0.00006 -0.00009 -0.00003 -1.82572 D12 -3.50253 -0.00002 -0.00046 0.00037 -0.00009 -3.50262 D13 0.67867 0.00004 0.00088 -0.00065 0.00023 0.67891 Item Value Threshold Pt 41 Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.001567 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in energy=-1.478255D-06 Optimization completed. -- Optimized point # 41 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0835 -DE/DX = -0.0003 ! ! B2 1.0836 -DE/DX = 0.0001 ! ! B3 1.5039 -DE/DX = -0.0003 ! ! B4 1.3173 -DE/DX = -0.0012 ! ! B5 1.0717 -DE/DX = -0.0002 ! ! B6 1.0738 -DE/DX = 0.0002 ! ! B7 1.0758 -DE/DX = 0.0001 ! ! B8 3.1396 -DE/DX = 0.002 ! ! B9 2.7033 -DE/DX = 0.0174 ! ! B10 1.3173 -DE/DX = -0.0012 ! ! B11 1.0711 -DE/DX = -0.0004 ! ! B12 1.5039 -DE/DX = -0.0003 ! ! B13 1.0758 -DE/DX = 0.0001 ! ! B14 1.0839 -DE/DX = -0.0001 ! ! B15 1.0832 -DE/DX = -0.0001 ! ! A1 108.1228 -DE/DX = -0.0004 ! ! A2 110.8531 -DE/DX = -0.0006 ! ! A3 122.8111 -DE/DX = -0.0077 ! ! A4 121.9358 -DE/DX = 0.0008 ! ! A5 122.0949 -DE/DX = -0.0012 ! ! A6 116.7179 -DE/DX = -0.0004 ! ! A7 107.9274 -DE/DX = -0.0053 ! ! A8 88.5444 -DE/DX = 0.0021 ! ! A9 88.5426 -DE/DX = 0.0003 ! ! A10 78.1103 -DE/DX = 0.0017 ! ! A11 122.811 -DE/DX = -0.0073 ! ! A12 119.887 -DE/DX = 0.0005 ! ! A13 111.3106 -DE/DX = 0.0003 ! ! A14 110.8583 -DE/DX = -0.0003 ! ! D1 122.2893 -DE/DX = 0.0 ! ! D2 38.9005 -DE/DX = -0.0007 ! ! D3 -8.6897 -DE/DX = -0.0014 ! ! D4 171.8502 -DE/DX = 0.0036 ! ! D5 171.1848 -DE/DX = 0.0009 ! ! D6 65.6917 -DE/DX = -0.0017 ! ! D7 66.3134 -DE/DX = -0.005 ! ! D8 -55.4586 -DE/DX = 0.0069 ! ! D9 67.6464 -DE/DX = 0.0005 ! ! D10 66.3129 -DE/DX = -0.0037 ! ! D11 -104.6062 -DE/DX = -0.0008 ! ! D12 -200.6852 -DE/DX = -0.0004 ! ! D13 38.8986 -DE/DX = -0.0004 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.90330 NET REACTION COORDINATE UP TO THIS POINT = 4.09614 # OF POINTS ALONG THE PATH = 41 # 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 H 1 1.082069( 1) 3 3 H 1 1.084572( 2) 2 108.090( 16) 4 4 C 1 1.504512( 3) 3 110.788( 17) 2 122.121( 30) 0 5 5 C 4 1.316781( 4) 1 122.888( 18) 3 38.655( 31) 0 6 6 H 5 1.073943( 5) 4 121.942( 19) 1 -8.258( 32) 0 7 7 H 5 1.072462( 6) 4 122.108( 20) 1 172.137( 33) 0 8 8 H 4 1.075300( 7) 1 116.686( 21) 5 171.520( 34) 0 9 9 H 5 3.162697( 8) 4 107.454( 22) 1 65.697( 35) 0 10 10 C 5 2.721459( 9) 4 88.251( 23) 1 66.337( 36) 0 11 11 C 10 1.316800( 10) 5 88.253( 24) 4 -55.419( 37) 0 12 12 H 10 1.071581( 11) 5 77.928( 25) 4 67.800( 38) 0 13 13 C 11 1.504487( 12) 10 122.872( 26) 5 66.340( 39) 0 14 14 H 11 1.075282( 13) 10 119.892( 27) 5 -104.922( 40) 0 15 15 H 13 1.084748( 14) 11 111.237( 28) 10 -201.084( 41) 0 16 16 H 13 1.081632( 15) 11 110.811( 29) 10 38.680( 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 1 0 0.000000 0.000000 1.082069 3 1 0 1.030961 0.000000 -0.336773 4 6 0 -0.739811 1.191260 -0.545104 5 6 0 -0.556265 1.649718 -1.765775 6 1 0 0.227093 1.279123 -2.400095 7 1 0 -1.174836 2.419157 -2.184712 8 1 0 -1.539722 1.580733 0.058819 9 1 0 -1.575442 -0.569265 -3.775761 10 6 0 -1.633647 -0.665143 -2.707585 11 6 0 -0.727406 -1.321979 -2.013859 12 1 0 -2.477683 -0.199107 -2.239932 13 6 0 -0.693982 -1.324332 -0.509746 14 1 0 0.110775 -1.770545 -2.516326 15 1 0 -0.141370 -2.177181 -0.130342 16 1 0 -1.695432 -1.365820 -0.103168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082069 0.000000 3 H 1.084572 1.753851 0.000000 4 C 1.504512 2.148048 2.144326 0.000000 5 C 2.479710 3.337846 2.698686 1.316781 0.000000 6 H 2.729136 3.716611 2.557275 2.093709 1.073943 7 H 3.464900 4.231362 3.759354 2.094110 1.072462 8 H 2.207469 2.432386 3.043620 1.075300 2.073907 9 H 4.130672 5.138540 4.352475 3.772913 3.162697 10 C 3.231444 4.180035 3.628126 2.986888 2.721459 11 C 2.516421 3.444056 2.766243 2.910973 2.986942 12 H 3.346021 4.149006 3.996529 2.797457 2.708288 13 C 1.579654 2.183882 2.181560 2.516258 3.231339 14 H 3.078798 4.011926 2.955000 3.658073 3.564614 15 H 2.185655 2.496005 2.481348 3.446237 4.182336 16 H 2.179586 2.478859 3.058309 2.765353 3.627042 6 7 8 9 10 6 H 0.000000 7 H 1.819745 0.000000 8 H 3.042838 2.422711 0.000000 9 H 2.925428 3.409192 4.396336 0.000000 10 C 2.708703 3.161773 3.564515 1.074049 0.000000 11 C 2.797495 3.771669 3.658085 2.095243 1.316800 12 H 3.086524 2.925024 3.054809 1.819293 1.071581 13 C 3.346607 4.129219 3.078627 3.466116 2.479516 14 H 3.054098 4.395039 4.537243 2.423341 2.074006 15 H 4.151335 5.139534 4.014111 4.234506 3.339960 16 H 3.995960 4.350850 2.955107 3.759899 2.697731 11 12 13 14 15 11 C 0.000000 12 H 2.091751 0.000000 13 C 1.504487 2.727869 0.000000 14 H 1.075282 3.040711 2.207511 0.000000 15 H 2.149987 3.717729 1.084748 2.433485 0.000000 16 H 2.142367 2.557127 1.081632 3.041302 1.753327 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.0901 H2-C1-C4=111.2423 H3-C1-C4=110.7885 C1-C4-C5=122.8882 C4-C5-H6=121.9423 C4-C5-H7=122.1079 H6-C5-H7=115.9487 C1-C4-H8=116.6856 C5-C4-H8=119.8826 C4-C5-H9=107.4545 H6-C5-H9= 67.5158 H7-C5-H9= 93.9708 C4-C5-C10= 88.251 H6-C5-C10= 77.9269 H7-C5-C10=104.2847 H9-C5-C10= 19.2138 C5-C10-C11= 88.2532 C5-C10-H12= 77.9282 C11-C10-H12=121.9445 C10-C11-C13=122.8721 C10-C11-H14=119.892 C13-C11-H14=116.6926 C11-C13-H15=111.2368 C11-C13-H16=110.8112 H15-C13-H16=108.0619 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 0.761023 1.219222 0.211451 2 1 0 1.233675 2.108132 -0.185175 3 1 0 0.817319 1.262228 1.293707 4 6 0 1.422475 -0.028045 -0.308515 5 6 0 1.327861 -1.193302 0.297402 6 1 0 0.880083 -1.294151 1.268318 7 1 0 1.698130 -2.097468 -0.144818 8 1 0 1.870277 0.033666 -1.284187 9 1 0 -1.698686 -2.098598 0.145402 10 6 0 -1.327734 -1.193264 -0.297708 11 6 0 -1.422392 -0.028052 0.308329 12 1 0 -0.880965 -1.293819 -1.266507 13 6 0 -0.760860 1.219054 -0.211846 14 1 0 -1.870191 0.033727 1.283978 15 1 0 -1.234615 2.110209 0.185744 16 1 0 -0.817256 1.262395 -1.291137 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6028332 3.6322590 2.3190623 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 229.0460389070 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) = -231.675726712 A.U. after 13 cycles Convg = 0.2403D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508594 -0.000350495 -0.003441318 2 1 0.000188825 -0.000080019 0.001074213 3 1 -0.000749012 -0.000055238 -0.000131930 4 6 0.001047008 0.001986880 0.002030543 5 6 0.006509237 0.010632982 0.005044465 6 1 -0.001360888 0.001648277 0.001511745 7 1 0.000086797 0.002484830 0.000623625 8 1 -0.000074368 0.000355399 0.000651304 9 1 -0.000557043 -0.001965761 -0.000522294 10 6 -0.004405710 -0.012349442 -0.005120431 11 6 -0.000339264 -0.003029677 -0.000380434 12 1 -0.000015642 -0.000873720 -0.000737221 13 6 0.000720566 0.001362578 -0.000739805 14 1 0.000281073 -0.000673393 -0.000082940 15 1 -0.000476178 0.000601952 -0.000155909 16 1 -0.001363996 0.000304846 0.000376388 ------------------------------------------------------------------- Cartesian Forces: Max 0.012349442 RMS 0.003019136 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.001074( 1) 3 H 1 -0.000671( 2) 2 -0.000386( 16) 4 C 1 -0.000546( 3) 3 -0.000543( 17) 2 0.000156( 30) 0 5 C 4 -0.000605( 4) 1 -0.007409( 18) 3 -0.000862( 31) 0 6 H 5 -0.002454( 5) 4 0.000673( 19) 1 -0.001462( 32) 0 7 H 5 0.001489( 6) 4 -0.001178( 20) 1 0.003440( 33) 0 8 H 4 0.000550( 7) 1 -0.000375( 21) 5 0.000851( 34) 0 9 H 5 0.001891( 8) 4 -0.005294( 22) 1 -0.001693( 35) 0 10 C 5 0.017051( 9) 4 0.003269( 23) 1 -0.004352( 36) 0 11 C 10 -0.000613( 10) 5 0.001436( 24) 4 0.006719( 37) 0 12 H 10 -0.000689( 11) 5 0.001782( 25) 4 0.000476( 38) 0 13 C 11 -0.000548( 12) 10 -0.007028( 26) 5 -0.003276( 39) 0 14 H 11 0.000539( 13) 10 0.000509( 27) 5 -0.000760( 40) 0 15 H 13 -0.000770( 14) 11 0.000246( 28) 10 -0.000143( 41) 0 16 H 13 0.001393( 15) 11 -0.000326( 29) 10 -0.000689( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017050898 RMS 0.003633927 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 -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.40188 B2 -0.00044 0.39396 B3 0.00225 0.00440 0.51029 B4 0.00775 -0.00092 0.05150 0.58989 B5 -0.03260 0.02223 0.00466 -0.00872 0.45896 B6 0.01805 -0.01276 -0.00198 0.01454 -0.02982 B7 0.00720 -0.00508 0.00746 0.00870 -0.01263 B8 0.00220 0.00017 -0.00231 -0.00343 -0.01095 B9 0.02432 -0.01464 -0.03384 0.06393 -0.02373 B10 0.00505 -0.00091 -0.01531 -0.00324 -0.00950 B11 -0.00493 0.00570 -0.00457 -0.00102 0.00862 B12 -0.00426 0.00158 -0.03830 -0.02111 0.00151 B13 0.00668 -0.00551 0.00125 0.00356 -0.01333 B14 -0.00651 0.00471 -0.00438 -0.00025 0.01917 B15 0.01306 -0.00630 -0.00011 0.00620 -0.03812 A1 0.00592 0.01928 -0.02288 -0.03116 -0.00595 A2 -0.01065 0.01466 0.01488 -0.01517 -0.00078 A3 -0.00079 0.00060 0.07525 0.17091 0.03278 A4 -0.00416 0.00398 0.00074 0.03110 0.00746 A5 -0.00143 0.00177 0.01221 0.03249 -0.01506 A6 -0.00239 0.00509 0.04100 -0.03849 -0.00194 A7 -0.01915 0.02963 -0.02983 -0.09211 -0.00033 A8 -0.03548 0.00474 -0.03008 0.36889 0.17426 A9 -0.06036 0.04036 -0.11797 0.12745 0.14571 A10 0.00433 -0.00217 0.00718 -0.00683 -0.00526 A11 -0.01922 0.01269 -0.07314 0.00364 0.04645 A12 0.00147 -0.00119 -0.00089 0.00263 0.00013 A13 0.00165 -0.00209 0.01569 -0.00680 0.00180 A14 -0.00307 0.00277 0.00269 -0.00103 0.00001 D1 0.00740 0.00018 0.01225 -0.01363 0.00026 D2 -0.00901 0.00275 0.00046 -0.04669 -0.00371 D3 -0.00347 0.00290 -0.00939 0.01657 0.01944 D4 0.00794 -0.00353 0.00470 -0.00445 -0.02012 D5 0.00033 -0.00004 -0.00320 0.01107 0.00019 D6 0.00644 -0.00324 0.00460 -0.01178 -0.00564 D7 -0.04771 0.02580 0.02980 0.10329 0.08559 D8 -0.00791 0.00188 0.07017 -0.09103 -0.00175 D9 0.00029 0.00046 -0.00205 -0.00233 -0.00434 D10 -0.03199 0.01821 -0.02859 0.00197 0.08781 D11 0.00075 -0.00152 0.00219 -0.00157 0.00016 D12 0.00444 -0.00374 0.02675 0.02543 -0.00229 D13 -0.00269 0.00135 0.00764 -0.03825 0.00645 B6 B7 B8 B9 B10 B6 0.40997 B7 0.00744 0.39034 B8 0.00532 -0.00316 0.13417 B9 0.01771 0.01152 -0.04252 0.23009 B10 0.00896 0.00219 -0.01033 0.07358 0.59774 B11 -0.00401 -0.00106 0.00698 -0.00703 0.00306 B12 -0.00197 0.00061 -0.00223 -0.03509 0.04554 B13 0.00673 0.00122 -0.00420 0.01392 0.00975 B14 -0.00960 -0.00323 -0.00210 -0.00540 0.00233 B15 0.01979 0.00768 0.00748 0.01747 0.00543 A1 0.00083 0.00251 -0.00511 -0.00453 -0.01013 A2 -0.00035 0.00834 -0.00415 -0.00422 -0.00364 A3 -0.00830 -0.02709 0.01560 0.07354 0.00792 A4 -0.02232 0.00349 -0.00390 -0.01081 -0.01099 A5 0.00015 -0.00278 -0.00286 -0.00897 -0.00934 A6 -0.00008 0.00074 0.00073 -0.00281 -0.00064 A7 0.00007 -0.00649 0.87051 -0.13468 -0.08468 A8 -0.07943 -0.02008 -0.77136 0.58301 0.21296 A9 -0.06551 -0.02808 0.10266 0.48033 0.24372 A10 0.00351 0.00242 0.00125 0.04256 -0.02907 A11 -0.01971 -0.00680 0.01257 0.07874 0.20892 A12 0.00040 0.00078 -0.00147 0.00257 0.04263 A13 -0.00101 0.00057 -0.00353 -0.00762 -0.01129 A14 -0.00041 -0.00126 -0.00406 -0.00576 -0.00309 D1 0.00252 0.00055 0.00028 -0.00628 0.02684 D2 -0.00084 -0.00191 -0.00242 0.01102 -0.01323 D3 0.00640 -0.00043 0.00730 -0.04502 0.00750 D4 -0.00180 0.00121 -0.00445 0.02893 0.00392 D5 -0.00017 0.00608 0.00037 -0.00064 0.00048 D6 0.00343 0.00535 -0.02600 0.01309 0.04990 D7 -0.04648 -0.02126 0.07243 0.20034 -0.06080 D8 -0.00480 -0.00149 0.00168 -0.02057 -0.09477 D9 0.00110 -0.00081 -0.00183 -0.00331 0.03314 D10 -0.04356 -0.01505 0.06214 0.18164 0.10060 D11 -0.00022 0.00064 0.00749 -0.00825 0.00005 D12 0.00314 0.00212 -0.00129 -0.00378 -0.01427 D13 -0.00631 -0.00172 -0.00142 0.01450 -0.03299 B11 B12 B13 B14 B15 B11 0.39807 B12 -0.00284 0.51697 B13 -0.00124 0.00700 0.38947 B14 0.00108 0.00130 -0.00188 0.39652 B15 -0.00278 0.00352 0.00728 -0.00348 0.40528 A1 -0.00169 0.02147 0.00030 -0.00213 0.00445 A2 -0.00217 0.00677 0.00067 -0.00344 0.00900 A3 0.00375 -0.08227 -0.00259 0.01450 -0.01507 A4 0.00215 0.00440 -0.00257 0.00124 -0.00318 A5 -0.00009 0.00504 -0.00084 0.00071 -0.00252 A6 0.00048 -0.00019 -0.00064 0.00003 -0.00022 A7 0.04214 -0.02455 0.00137 0.02157 -0.04171 A8 -0.00117 -0.12248 -0.02730 0.04393 -0.03563 A9 0.04705 -0.08050 -0.02850 0.06964 -0.08319 A10 -0.01465 0.00819 -0.00076 -0.00079 0.00141 A11 0.00440 0.03104 -0.02951 0.02994 -0.03607 A12 0.00351 -0.04050 0.00220 0.00078 -0.00319 A13 -0.00196 0.04507 -0.00158 0.00086 -0.01460 A14 0.00300 0.04454 0.00404 -0.01700 -0.00078 D1 -0.00304 0.02518 0.00182 0.00011 -0.00108 D2 0.00066 0.03700 -0.00097 0.00129 -0.00608 D3 0.00091 -0.00703 -0.00211 0.00096 -0.00333 D4 0.00043 0.00220 0.00143 -0.00285 0.00850 D5 0.00194 -0.00155 -0.00028 -0.00013 0.00149 D6 -0.04524 0.01981 0.00298 0.00038 0.00627 D7 0.07142 -0.05185 -0.01746 0.03609 -0.05940 D8 -0.01731 0.08478 -0.00952 -0.00136 -0.00440 D9 0.00097 -0.00386 0.00345 0.00001 0.00131 D10 0.02851 0.02823 -0.00982 0.03314 -0.04145 D11 -0.00203 -0.00846 -0.00540 0.00032 -0.00102 D12 -0.00558 -0.00631 0.00329 0.00581 0.01434 D13 0.00154 0.00709 -0.00432 -0.01052 -0.01285 A1 A2 A3 A4 A5 A1 0.26030 A2 0.11677 0.28465 A3 -0.07223 -0.02392 0.79305 A4 0.00000 0.00048 -0.03459 0.26644 A5 -0.00407 -0.00442 0.02248 0.09260 0.26334 A6 0.00476 0.02324 0.13784 -0.02183 0.00616 A7 -0.01682 -0.02353 0.05981 0.00713 0.00347 A8 -0.09143 -0.02782 0.71379 -0.02632 -0.03327 A9 -0.08226 -0.05920 0.51241 -0.03100 -0.04957 A10 -0.00417 -0.00362 0.01078 -0.00551 0.00149 A11 -0.01624 0.00656 0.13482 -0.01389 -0.01524 A12 -0.00006 0.00109 0.00510 -0.00167 -0.00009 A13 -0.00149 -0.00287 -0.01678 0.00091 0.00081 A14 -0.00006 0.00046 0.00727 -0.00054 -0.00037 D1 -0.02729 -0.05787 -0.07604 -0.00562 -0.00157 D2 0.03878 -0.03096 -0.13921 0.00067 0.00114 D3 0.00373 0.00325 -0.01150 -0.01217 -0.05066 D4 -0.00571 -0.00191 0.00323 0.04801 0.01796 D5 0.00472 -0.01074 -0.02989 -0.00474 0.00404 D6 0.00083 -0.00047 -0.00959 0.00052 0.00511 D7 -0.03899 -0.06219 0.23371 -0.03147 -0.00090 D8 0.02284 -0.04089 -0.30871 0.01197 0.00667 D9 -0.00103 -0.00128 0.00601 0.00002 0.00070 D10 -0.03155 -0.04648 0.06285 -0.01673 -0.02148 D11 0.00040 0.00118 -0.00020 0.00116 0.00032 D12 -0.00440 0.00030 0.00380 -0.00373 -0.00259 D13 0.00604 -0.00318 -0.06148 0.00655 0.00519 A6 A7 A8 A9 A10 A6 0.29828 A7 0.00171 9.32633 A8 -0.00682 -8.70819 11.29622 A9 -0.00874 0.51966 2.18320 3.24316 A10 -0.00120 -0.04419 0.08466 0.08123 0.19674 A11 -0.00485 0.11900 0.38761 0.76905 0.01180 A12 0.00024 -0.00776 0.01276 -0.00201 -0.00549 A13 0.00085 0.00477 -0.06207 -0.09085 -0.00165 A14 -0.00058 -0.02638 -0.01375 -0.03264 -0.00230 D1 -0.00088 -0.01471 -0.10079 -0.01825 0.00126 D2 0.00138 0.00039 -0.14132 -0.02023 -0.00308 D3 -0.00881 0.02254 0.00864 -0.02510 -0.00816 D4 -0.00464 -0.01953 -0.00698 0.03506 -0.00593 D5 -0.02723 0.00315 -0.00019 0.00379 0.00051 D6 -0.00098 -0.11486 0.11078 -0.10054 0.06651 D7 -0.00103 0.47279 0.84719 1.34514 -0.03362 D8 0.00487 0.23638 -0.51138 -0.28323 0.04081 D9 0.00008 -0.11618 0.16858 0.00550 -0.00480 D10 -0.00181 0.35078 0.90826 1.35231 0.00561 D11 -0.00022 -0.02649 0.01767 -0.01354 -0.02661 D12 0.00041 -0.03324 0.00280 -0.11810 0.00195 D13 0.00153 0.04153 -0.00964 -0.00494 0.00011 A11 A12 A13 A14 D1 A11 0.79558 A12 0.14343 0.29837 A13 -0.01118 0.00568 0.26258 A14 -0.01418 -0.02225 0.09021 0.26320 D1 0.00274 0.00011 -0.00158 0.00067 0.15945 D2 -0.06357 -0.00261 0.00344 -0.00212 0.10325 D3 -0.00550 -0.00144 0.00225 0.00276 -0.00112 D4 0.00829 0.00035 -0.00300 -0.00236 0.00252 D5 -0.00038 0.00037 -0.00016 -0.00073 0.01731 D6 0.04088 -0.00733 0.01212 0.00221 -0.00166 D7 0.01720 0.00635 -0.03093 -0.03965 -0.01146 D8 -0.28335 -0.03130 0.03244 -0.04172 0.04311 D9 0.00501 0.01802 0.00028 0.00064 -0.00033 D10 0.19416 -0.03029 -0.01700 -0.05405 0.00455 D11 0.02861 0.02708 -0.00392 0.00453 -0.00074 D12 -0.08713 0.00565 -0.02198 -0.05117 0.00271 D13 -0.04142 0.00688 0.05572 0.01390 -0.00569 D2 D3 D4 D5 D6 D2 0.23010 D3 -0.00153 0.15219 D4 -0.00429 -0.03214 0.13769 D5 0.03666 -0.01989 -0.01520 0.09907 D6 0.00152 -0.00027 -0.00287 0.00007 0.88882 D7 0.12479 -0.09946 -0.05188 -0.00249 -0.89612 D8 0.19692 -0.00403 -0.00086 -0.00363 0.25667 D9 -0.00077 0.00056 -0.00422 -0.00094 0.22583 D10 0.05231 -0.01010 0.01103 -0.00025 0.00429 D11 0.00052 -0.00012 -0.00031 -0.00176 0.00271 D12 -0.00314 -0.00003 0.00263 0.00024 -0.00646 D13 0.02181 0.00194 -0.00577 -0.00108 0.00525 D7 D8 D9 D10 D11 D7 2.08019 D8 0.06591 0.97506 D9 -0.20287 -0.13895 0.26562 D10 0.77275 0.31625 0.02526 1.12708 D11 -0.00373 0.00116 0.00320 -0.06305 0.09910 D12 0.00178 0.03938 -0.00343 -0.00404 -0.01598 D13 0.06260 0.15553 0.00241 0.16824 -0.01858 D12 D13 D12 0.14501 D13 -0.04568 0.17560 ANGLE THETA= 127.80873 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 101 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04481 0.00141 0.00000 0.00219 0.00219 2.04700 B2 2.04954 -0.00083 0.00000 -0.00130 -0.00130 2.04824 B3 2.84312 -0.00015 0.00000 -0.00028 -0.00028 2.84283 B4 2.48836 0.00026 0.00000 0.00039 0.00039 2.48875 B5 2.02946 -0.00234 0.00000 -0.00336 -0.00336 2.02610 B6 2.02666 0.00134 0.00000 0.00200 0.00200 2.02866 B7 2.03202 0.00049 0.00000 0.00071 0.00071 2.03274 B8 5.97663 0.00003 0.00000 -0.00016 -0.00016 5.97647 B9 5.14281 0.00011 0.00000 -0.00021 -0.00021 5.14260 B10 2.48839 0.00025 0.00000 0.00037 0.00037 2.48876 B11 2.02499 -0.00038 0.00000 -0.00057 -0.00057 2.02442 B12 2.84307 -0.00014 0.00000 -0.00028 -0.00028 2.84278 B13 2.03199 0.00047 0.00000 0.00071 0.00071 2.03270 B14 2.04988 -0.00071 0.00000 -0.00112 -0.00112 2.04875 B15 2.04399 0.00154 0.00000 0.00236 0.00236 2.04635 A1 1.88653 0.00002 0.00000 0.00008 0.00008 1.88660 A2 1.93362 0.00008 0.00000 0.00023 0.00023 1.93386 A3 2.14480 -0.00011 0.00000 -0.00019 -0.00019 2.14462 A4 2.12829 -0.00003 0.00000 0.00001 0.00001 2.12830 A5 2.13119 -0.00013 0.00000 -0.00030 -0.00030 2.13089 A6 2.03655 0.00005 0.00000 0.00015 0.00015 2.03670 A7 1.87543 -0.00003 0.00000 0.00010 0.00010 1.87553 A8 1.54027 0.00006 0.00000 0.00009 0.00009 1.54036 A9 1.54031 0.00003 0.00000 0.00002 0.00002 1.54033 A10 1.36010 0.00009 0.00000 0.00025 0.00025 1.36036 A11 2.14452 0.00001 0.00000 0.00007 0.00007 2.14459 A12 2.09251 -0.00002 0.00000 -0.00008 -0.00008 2.09243 A13 1.94145 0.00002 0.00000 0.00016 0.00016 1.94161 A14 1.93402 -0.00002 0.00000 0.00004 0.00004 1.93406 D1 2.13141 0.00009 0.00000 0.00041 0.00041 2.13182 D2 0.67466 -0.00006 0.00000 -0.00016 -0.00016 0.67451 D3 -0.14413 -0.00008 0.00000 -0.00033 -0.00033 -0.14445 D4 3.00435 0.00006 0.00000 0.00013 0.00013 3.00449 D5 2.99358 -0.00001 0.00000 -0.00011 -0.00011 2.99347 D6 1.14664 0.00002 0.00000 0.00000 0.00000 1.14664 D7 1.15781 0.00004 0.00000 0.00005 0.00005 1.15785 D8 -0.96724 -0.00001 0.00000 0.00001 0.00001 -0.96723 D9 1.18333 -0.00006 0.00000 -0.00012 -0.00012 1.18321 D10 1.15784 -0.00001 0.00000 0.00002 0.00002 1.15786 D11 -1.83124 0.00004 0.00000 0.00012 0.00012 -1.83112 D12 -3.50958 0.00009 0.00000 0.00030 0.00030 -3.50928 D13 0.67510 -0.00019 0.00000 -0.00042 -0.00042 0.67468 Item Value Threshold Pt 42 Converged? Maximum Force 0.002335 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.003360 0.001800 NO RMS Displacement 0.000865 0.001200 YES Predicted change in energy=-7.899764D-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 H 1 1.083227( 1) 3 3 H 1 1.083882( 2) 2 108.094( 16) 4 4 C 1 1.504363( 3) 3 110.802( 17) 2 122.144( 30) 0 5 5 C 4 1.316988( 4) 1 122.878( 18) 3 38.646( 31) 0 6 6 H 5 1.072165( 5) 4 121.943( 19) 1 -8.277( 32) 0 7 7 H 5 1.073519( 6) 4 122.091( 20) 1 172.144( 33) 0 8 8 H 4 1.075677( 7) 1 116.694( 21) 5 171.513( 34) 0 9 9 H 5 3.162614( 8) 4 107.460( 22) 1 65.698( 35) 0 10 10 C 5 2.721349( 9) 4 88.256( 23) 1 66.340( 36) 0 11 11 C 10 1.316995( 10) 5 88.254( 24) 4 -55.418( 37) 0 12 12 H 10 1.071278( 11) 5 77.943( 25) 4 67.793( 38) 0 13 13 C 11 1.504337( 12) 10 122.876( 26) 5 66.341( 39) 0 14 14 H 11 1.075658( 13) 10 119.887( 27) 5 -104.916( 40) 0 15 15 H 13 1.084154( 14) 11 111.246( 28) 10 -201.067( 41) 0 16 16 H 13 1.082883( 15) 11 110.814( 29) 10 38.657( 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 1 0 0.000000 0.000000 1.083227 3 1 0 1.030280 0.000000 -0.336637 4 6 0 -0.740223 1.190727 -0.545295 5 6 0 -0.556750 1.648841 -1.766330 6 1 0 0.225630 1.279070 -2.399329 7 1 0 -1.176248 2.418781 -2.185683 8 1 0 -1.540612 1.580238 0.058643 9 1 0 -1.575076 -0.570989 -3.775681 10 6 0 -1.633423 -0.666488 -2.707480 11 6 0 -0.726931 -1.323003 -2.013407 12 1 0 -2.477497 -0.200938 -2.240106 13 6 0 -0.693536 -1.324997 -0.509442 14 1 0 0.111711 -1.771538 -2.515936 15 1 0 -0.140792 -2.176933 -0.129877 16 1 0 -1.696140 -1.366269 -0.102358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083227 0.000000 3 H 1.083882 1.754278 0.000000 4 C 1.504363 2.148917 2.143840 0.000000 5 C 2.479631 3.338955 2.698400 1.316988 0.000000 6 H 2.728316 3.716870 2.556987 2.092396 1.072165 7 H 3.465728 4.233182 3.760085 2.095020 1.073519 8 H 2.207731 2.433189 3.043498 1.075677 2.074420 9 H 4.130697 5.139638 4.352118 3.773064 3.162614 10 C 3.231521 4.181117 3.627729 2.986989 2.721349 11 C 2.516460 3.444983 2.765806 2.911077 2.986949 12 H 3.346108 4.150049 3.996006 2.797719 2.708397 13 C 1.579918 2.184766 2.181059 2.516413 3.231438 14 H 3.079084 4.013078 2.954904 3.658447 3.564793 15 H 2.185344 2.496093 2.480563 3.445725 4.181812 16 H 2.180381 2.479757 3.058586 2.765538 3.627383 6 7 8 9 10 6 H 0.000000 7 H 1.819299 0.000000 8 H 3.041700 2.423410 0.000000 9 H 2.925680 3.409675 4.396703 0.000000 10 C 2.708548 3.162304 3.564804 1.074047 0.000000 11 C 2.797694 3.772600 3.658452 2.095348 1.316995 12 H 3.085882 2.925600 3.055255 1.819146 1.071278 13 C 3.346297 4.130214 3.079066 3.466115 2.479595 14 H 3.054961 4.396212 4.537954 2.423536 2.074444 15 H 4.150739 5.139951 4.013896 4.234160 3.339675 16 H 3.995885 4.351682 2.954998 3.760376 2.698201 11 12 13 14 15 11 C 0.000000 12 H 2.091627 0.000000 13 C 1.504337 2.727860 0.000000 14 H 1.075658 3.040866 2.207677 0.000000 15 H 2.149521 3.717232 1.084154 2.433388 0.000000 16 H 2.143209 2.557045 1.082883 3.042684 1.754150 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.0945 H2-C1-C4=111.2523 H3-C1-C4=110.8019 C1-C4-C5=122.8776 C4-C5-H6=121.9427 C4-C5-H7=122.0907 H6-C5-H7=115.9653 C1-C4-H8=116.6941 C5-C4-H8=119.8839 C4-C5-H9=107.4602 H6-C5-H9= 67.5291 H7-C5-H9= 93.9801 C4-C5-C10= 88.2564 H6-C5-C10= 77.9419 H7-C5-C10=104.288 H9-C5-C10= 19.2142 C5-C10-C11= 88.2544 C5-C10-H12= 77.9427 C11-C10-H12=121.9401 C10-C11-C13=122.876 C10-C11-H14=119.8872 C13-C11-H14=116.6928 C11-C13-H15=111.2462 C11-C13-H16=110.8137 H15-C13-H16=108.0882 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 0.761159 1.219104 0.211611 2 1 0 1.234121 2.109100 -0.185371 3 1 0 0.817096 1.262092 1.293195 4 6 0 1.422523 -0.028003 -0.308418 5 6 0 1.327668 -1.193413 0.297618 6 1 0 0.880788 -1.293967 1.267012 7 1 0 1.698423 -2.098351 -0.145180 8 1 0 1.870494 0.033647 -1.284431 9 1 0 -1.698839 -2.098530 0.145492 10 6 0 -1.327761 -1.193305 -0.297729 11 6 0 -1.422474 -0.027880 0.308316 12 1 0 -0.881270 -1.293775 -1.266330 13 6 0 -0.760981 1.219113 -0.211746 14 1 0 -1.870447 0.033885 1.284300 15 1 0 -1.234234 2.109871 0.185714 16 1 0 -0.816938 1.262329 -1.292319 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6024881 3.6320238 2.3188941 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 229.0348795632 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) = -231.675738766 A.U. after 8 cycles Convg = 0.7895D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069279 -0.000498503 -0.002536875 2 1 0.000187777 -0.000059472 0.000256772 3 1 -0.000287582 -0.000029784 -0.000255599 4 6 0.000809455 0.002231942 0.001954836 5 6 0.005101552 0.011551169 0.005776454 6 1 -0.000420781 0.001192535 0.000699013 7 1 0.000531280 0.001913606 0.000928122 8 1 0.000142419 0.000247317 0.000490044 9 1 -0.000558572 -0.001955710 -0.000519521 10 6 -0.004049119 -0.012587621 -0.005085046 11 6 -0.000303058 -0.003006062 -0.000681765 12 1 -0.000188031 -0.000764523 -0.000643340 13 6 -0.000242031 0.001767982 -0.000470075 14 1 0.000067946 -0.000559559 0.000044235 15 1 -0.000320996 0.000275839 0.000000128 16 1 -0.000539537 0.000280844 0.000042617 ------------------------------------------------------------------- Cartesian Forces: Max 0.012587621 RMS 0.003015409 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000257( 1) 3 H 1 -0.000194( 2) 2 -0.000384( 16) 4 C 1 -0.000469( 3) 3 -0.000547( 17) 2 0.000116( 30) 0 5 C 4 -0.000871( 4) 1 -0.007529( 18) 3 -0.000813( 31) 0 6 H 5 -0.001131( 5) 4 0.000732( 19) 1 -0.001416( 32) 0 7 H 5 0.000703( 6) 4 -0.001184( 20) 1 0.003425( 33) 0 8 H 4 0.000259( 7) 1 -0.000383( 21) 5 0.000850( 34) 0 9 H 5 0.001883( 8) 4 -0.005271( 22) 1 -0.001658( 35) 0 10 C 5 0.016971( 9) 4 0.002946( 23) 1 -0.004487( 36) 0 11 C 10 -0.000863( 10) 5 0.001137( 24) 4 0.006840( 37) 0 12 H 10 -0.000465( 11) 5 0.001760( 25) 4 0.000492( 38) 0 13 C 11 -0.000455( 12) 10 -0.007110( 26) 5 -0.003352( 39) 0 14 H 11 0.000266( 13) 10 0.000508( 27) 5 -0.000761( 40) 0 15 H 13 -0.000380( 14) 11 0.000287( 28) 10 -0.000233( 41) 0 16 H 13 0.000505( 15) 11 -0.000326( 29) 10 -0.000578( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016970836 RMS 0.003600349 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) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38524 B2 0.01002 0.38742 B3 0.00513 0.00263 0.50987 B4 0.00534 0.00070 0.05210 0.58996 B5 0.00024 0.00180 -0.00066 -0.00314 0.39578 B6 0.00143 -0.00234 0.00085 0.01205 0.00280 B7 0.00099 -0.00119 0.00852 0.00777 -0.00045 B8 -0.00153 0.00239 -0.00188 -0.00446 -0.00457 B9 0.00533 -0.00330 -0.03160 0.05877 0.00899 B10 0.00130 0.00149 -0.01458 -0.00359 -0.00174 B11 -0.00069 0.00302 -0.00532 -0.00045 0.00017 B12 -0.00338 0.00100 -0.03851 -0.02113 -0.00049 B13 -0.00003 -0.00133 0.00234 0.00242 -0.00040 B14 0.00367 -0.00161 -0.00600 0.00154 -0.00031 B15 -0.00581 0.00552 0.00310 0.00335 -0.00111 A1 0.00352 0.02071 -0.02261 -0.03185 -0.00187 A2 -0.01281 0.01595 0.01513 -0.01577 0.00291 A3 0.01888 -0.01099 0.07319 0.17683 0.00002 A4 -0.00091 0.00200 0.00030 0.03186 0.00160 A5 0.00103 0.00031 0.01194 0.03321 -0.01921 A6 -0.00138 0.00449 0.04089 -0.03819 -0.00362 A7 -0.00039 0.01848 -0.03197 -0.08686 -0.03234 A8 0.02511 -0.03101 -0.03649 0.38698 0.07308 A9 0.00952 -0.00093 -0.12546 0.14811 0.02860 A10 0.00064 0.00003 0.00762 -0.00782 0.00113 A11 0.00230 -0.00003 -0.07546 0.00997 0.01033 A12 0.00099 -0.00090 -0.00083 0.00249 0.00096 A13 0.00238 -0.00255 0.01556 -0.00671 0.00034 A14 -0.00235 0.00234 0.00261 -0.00082 -0.00122 D1 0.00640 0.00080 0.01241 -0.01380 0.00219 D2 -0.00819 0.00222 0.00031 -0.04659 -0.00539 D3 -0.00029 0.00098 -0.00980 0.01734 0.01379 D4 0.00041 0.00096 0.00557 -0.00654 -0.00724 D5 -0.00003 0.00018 -0.00316 0.01097 0.00081 D6 0.00070 0.00014 0.00520 -0.01350 0.00391 D7 0.00267 -0.00402 0.02430 0.11795 0.00071 D8 -0.00566 0.00046 0.06977 -0.09073 -0.00623 D9 -0.00023 0.00076 -0.00202 -0.00252 -0.00354 D10 0.00956 -0.00641 -0.03316 0.01397 0.01761 D11 0.00056 -0.00141 0.00221 -0.00162 0.00049 D12 0.00325 -0.00297 0.02700 0.02535 0.00023 D13 0.00122 -0.00105 0.00706 -0.03746 -0.00081 B6 B7 B8 B9 B10 B6 0.39340 B7 0.00124 0.38803 B8 0.00170 -0.00451 0.13393 B9 -0.00075 0.00467 -0.04390 0.22240 B10 0.00518 0.00078 -0.01140 0.06822 0.59698 B11 0.00023 0.00053 0.00799 -0.00192 0.00399 B12 -0.00107 0.00094 -0.00186 -0.03327 0.04567 B13 0.00006 -0.00126 -0.00551 0.00718 0.00817 B14 0.00050 0.00054 -0.00019 0.00442 0.00476 B15 0.00097 0.00065 0.00338 -0.00342 0.00113 A1 -0.00151 0.00165 -0.00525 -0.00531 -0.01082 A2 -0.00245 0.00756 -0.00429 -0.00502 -0.00426 A3 0.01070 -0.02004 0.01635 0.07817 0.01373 A4 -0.01913 0.00468 -0.00351 -0.00875 -0.01013 A5 0.00254 -0.00189 -0.00274 -0.00824 -0.00863 A6 0.00089 0.00110 0.00076 -0.00260 -0.00034 A7 0.01827 0.00026 0.87168 -0.12801 -0.07931 A8 -0.02086 0.00165 -0.76889 0.59805 0.23080 A9 0.00208 -0.00301 0.10575 0.49890 0.26419 A10 -0.00008 0.00109 0.00096 0.04097 -0.03011 A11 0.00111 0.00093 0.01356 0.08461 0.21522 A12 -0.00007 0.00060 -0.00150 0.00239 0.04249 A13 -0.00028 0.00084 -0.00335 -0.00670 -0.01113 A14 0.00029 -0.00100 -0.00402 -0.00552 -0.00289 D1 0.00152 0.00018 0.00009 -0.00727 0.02660 D2 -0.00001 -0.00160 -0.00220 0.01210 -0.01305 D3 0.00950 0.00072 0.00764 -0.04320 0.00836 D4 -0.00912 -0.00150 -0.00495 0.02615 0.00177 D5 -0.00052 0.00594 0.00035 -0.00077 0.00038 D6 -0.00211 0.00329 -0.02622 0.01174 0.04821 D7 0.00230 -0.00316 0.07493 0.21505 -0.04614 D8 -0.00255 -0.00065 0.00222 -0.01784 -0.09428 D9 0.00060 -0.00099 -0.00181 -0.00322 0.03297 D10 -0.00331 -0.00011 0.06432 0.19436 0.11265 D11 -0.00040 0.00057 0.00747 -0.00833 0.00000 D12 0.00193 0.00166 -0.00166 -0.00566 -0.01450 D13 -0.00245 -0.00029 -0.00082 0.01762 -0.03200 B11 B12 B13 B14 B15 B11 0.39699 B12 -0.00305 0.51698 B13 0.00048 0.00741 0.38682 B14 -0.00155 0.00066 0.00211 0.39053 B15 0.00204 0.00454 -0.00028 0.00798 0.38391 A1 -0.00104 0.02171 -0.00054 -0.00091 0.00181 A2 -0.00159 0.00698 -0.00009 -0.00233 0.00663 A3 -0.00160 -0.08435 0.00416 0.00477 0.00642 A4 0.00129 0.00413 -0.00137 -0.00053 0.00044 A5 -0.00076 0.00479 0.00001 -0.00053 0.00018 A6 0.00020 -0.00030 -0.00030 -0.00047 0.00088 A7 0.03708 -0.02639 0.00796 0.01200 -0.02112 A8 -0.01764 -0.12883 -0.00645 0.01384 0.03059 A9 0.02808 -0.08775 -0.00437 0.03478 -0.00676 A10 -0.01366 0.00854 -0.00208 0.00113 -0.00265 A11 -0.00144 0.02882 -0.02207 0.01918 -0.01253 A12 0.00364 -0.04045 0.00203 0.00103 -0.00372 A13 -0.00215 0.04504 -0.00128 0.00041 -0.01377 A14 0.00280 0.04447 0.00429 -0.01736 0.00002 D1 -0.00278 0.02524 0.00142 0.00071 -0.00221 D2 0.00046 0.03696 -0.00063 0.00077 -0.00514 D3 0.00007 -0.00730 -0.00095 -0.00075 0.00019 D4 0.00246 0.00294 -0.00122 0.00100 0.00023 D5 0.00203 -0.00151 -0.00040 0.00006 0.00109 D6 -0.04368 0.02041 0.00101 0.00322 0.00000 D7 0.05776 -0.05700 0.00002 0.01079 -0.00423 D8 -0.01788 0.08467 -0.00861 -0.00275 -0.00185 D9 0.00112 -0.00379 0.00329 0.00024 0.00075 D10 0.01726 0.02402 0.00463 0.01220 0.00407 D11 -0.00198 -0.00844 -0.00547 0.00042 -0.00123 D12 -0.00528 -0.00628 0.00278 0.00661 0.01297 D13 0.00052 0.00681 -0.00283 -0.01274 -0.00848 A1 A2 A3 A4 A5 A1 0.26023 A2 0.11670 0.28456 A3 -0.07189 -0.02349 0.79250 A4 0.00024 0.00071 -0.03634 0.26600 A5 -0.00401 -0.00435 0.02222 0.09236 0.26329 A6 0.00478 0.02326 0.13784 -0.02192 0.00615 A7 -0.01618 -0.02285 0.05640 0.00520 0.00289 A8 -0.09028 -0.02641 0.71110 -0.03178 -0.03417 A9 -0.08076 -0.05742 0.50774 -0.03744 -0.05080 A10 -0.00434 -0.00379 0.01180 -0.00510 0.00164 A11 -0.01576 0.00712 0.13319 -0.01589 -0.01564 A12 -0.00008 0.00107 0.00519 -0.00162 -0.00007 A13 -0.00137 -0.00277 -0.01776 0.00075 0.00069 A14 -0.00003 0.00049 0.00716 -0.00061 -0.00039 D1 -0.02741 -0.05798 -0.07505 -0.00544 -0.00145 D2 0.03892 -0.03083 -0.14036 0.00050 0.00100 D3 0.00393 0.00345 -0.01295 -0.01257 -0.05086 D4 -0.00598 -0.00220 0.00473 0.04880 0.01821 D5 0.00471 -0.01075 -0.02982 -0.00471 0.00405 D6 0.00073 -0.00059 -0.00944 0.00102 0.00518 D7 -0.03772 -0.06075 0.22867 -0.03627 -0.00198 D8 0.02319 -0.04058 -0.31158 0.01151 0.00631 D9 -0.00101 -0.00127 0.00576 0.00004 0.00067 D10 -0.03042 -0.04523 0.05794 -0.02076 -0.02246 D11 0.00039 0.00117 -0.00015 0.00118 0.00033 D12 -0.00465 0.00008 0.00587 -0.00343 -0.00234 D13 0.00642 -0.00283 -0.06440 0.00594 0.00481 A6 A7 A8 A9 A10 A6 0.29828 A7 0.00156 9.32071 A8 -0.00687 -8.71947 11.28500 A9 -0.00888 0.50534 2.16548 3.21733 A10 -0.00115 -0.04279 0.08795 0.08526 0.19641 A11 -0.00491 0.11443 0.38158 0.76044 0.01307 A12 0.00024 -0.00761 0.01307 -0.00162 -0.00552 A13 0.00080 0.00385 -0.06507 -0.09430 -0.00147 A14 -0.00059 -0.02658 -0.01413 -0.03313 -0.00225 D1 -0.00083 -0.01374 -0.09774 -0.01471 0.00107 D2 0.00132 -0.00069 -0.14487 -0.02431 -0.00287 D3 -0.00888 0.02086 0.00406 -0.03054 -0.00780 D4 -0.00457 -0.01716 -0.00205 0.04126 -0.00651 D5 -0.02723 0.00326 0.00004 0.00407 0.00049 D6 -0.00098 -0.11387 0.11153 -0.09921 0.06622 D7 -0.00122 0.46108 0.82931 1.32075 -0.03047 D8 0.00472 0.23367 -0.52021 -0.29339 0.04134 D9 0.00007 -0.11631 0.16785 0.00471 -0.00479 D10 -0.00201 0.34050 0.89126 1.32965 0.00831 D11 -0.00022 -0.02642 0.01783 -0.01335 -0.02662 D12 0.00052 -0.03135 0.00915 -0.11083 0.00159 D13 0.00138 0.03853 -0.01871 -0.01552 0.00072 A11 A12 A13 A14 D1 A11 0.79273 A12 0.14355 0.29836 A13 -0.01224 0.00571 0.26255 A14 -0.01433 -0.02225 0.09018 0.26319 D1 0.00383 0.00009 -0.00153 0.00070 0.15939 D2 -0.06482 -0.00258 0.00340 -0.00216 0.10330 D3 -0.00720 -0.00140 0.00210 0.00269 -0.00095 D4 0.01026 0.00028 -0.00263 -0.00227 0.00213 D5 -0.00028 0.00036 -0.00014 -0.00073 0.01729 D6 0.04134 -0.00736 0.01241 0.00224 -0.00195 D7 0.00923 0.00667 -0.03340 -0.04005 -0.00890 D8 -0.28648 -0.03123 0.03234 -0.04182 0.04325 D9 0.00477 0.01802 0.00031 0.00064 -0.00035 D10 0.18681 -0.03001 -0.01904 -0.05441 0.00667 D11 0.02867 0.02708 -0.00391 0.00453 -0.00075 D12 -0.08490 0.00560 -0.02193 -0.05110 0.00263 D13 -0.04469 0.00696 0.05554 0.01379 -0.00547 D2 D3 D4 D5 D6 D2 0.23006 D3 -0.00170 0.15182 D4 -0.00386 -0.03145 0.13670 D5 0.03668 -0.01986 -0.01525 0.09907 D6 0.00186 0.00015 -0.00331 0.00005 0.88878 D7 0.12186 -0.10355 -0.04686 -0.00226 -0.89467 D8 0.19681 -0.00448 0.00022 -0.00357 0.25751 D9 -0.00074 0.00057 -0.00418 -0.00094 0.22591 D10 0.04990 -0.01356 0.01541 -0.00005 0.00570 D11 0.00053 -0.00010 -0.00034 -0.00176 0.00269 D12 -0.00308 0.00026 0.00187 0.00021 -0.00706 D13 0.02160 0.00136 -0.00456 -0.00102 0.00610 D7 D8 D9 D10 D11 D7 2.05858 D8 0.05860 0.97476 D9 -0.20338 -0.13887 0.26564 D10 0.75314 0.31023 0.02487 1.10945 D11 -0.00357 0.00119 0.00320 -0.06292 0.09910 D12 0.00697 0.03953 -0.00349 0.00022 -0.01600 D13 0.05485 0.15498 0.00246 0.16180 -0.01855 D12 D13 D12 0.14495 D13 -0.04535 0.17481 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 148.05594 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04700 0.00027 0.00051 0.00001 0.00053 2.04753 B2 2.04824 -0.00016 -0.00031 -0.00001 -0.00031 2.04793 B3 2.84283 -0.00003 -0.00007 0.00000 -0.00006 2.84277 B4 2.48875 0.00004 0.00009 -0.00001 0.00008 2.48882 B5 2.02610 -0.00051 -0.00079 -0.00014 -0.00093 2.02517 B6 2.02866 0.00026 0.00047 0.00000 0.00047 2.02912 B7 2.03274 0.00009 0.00017 0.00000 0.00017 2.03290 B8 5.97647 -0.00003 -0.00010 0.00002 -0.00007 5.97640 B9 5.14260 -0.00005 -0.00010 0.00005 -0.00005 5.14256 B10 2.48876 0.00004 0.00009 -0.00002 0.00007 2.48883 B11 2.02442 -0.00006 -0.00013 0.00002 -0.00011 2.02431 B12 2.84278 -0.00002 -0.00007 0.00003 -0.00004 2.84275 B13 2.03270 0.00010 0.00017 0.00002 0.00018 2.03288 B14 2.04875 -0.00015 -0.00026 -0.00003 -0.00029 2.04846 B15 2.04635 0.00030 0.00056 0.00002 0.00057 2.04693 A1 1.88660 0.00001 0.00002 -0.00001 0.00001 1.88661 A2 1.93386 0.00002 0.00006 0.00000 0.00006 1.93392 A3 2.14462 -0.00002 -0.00005 -0.00001 -0.00006 2.14456 A4 2.12830 -0.00002 0.00000 -0.00003 -0.00003 2.12827 A5 2.13089 -0.00002 -0.00007 -0.00001 -0.00008 2.13081 A6 2.03670 0.00001 0.00004 0.00000 0.00004 2.03673 A7 1.87553 -0.00002 0.00003 -0.00007 -0.00003 1.87550 A8 1.54036 -0.00005 0.00003 -0.00006 -0.00003 1.54033 A9 1.54033 -0.00006 0.00001 -0.00005 -0.00004 1.54029 A10 1.36036 0.00001 0.00006 -0.00003 0.00004 1.36039 A11 2.14459 0.00000 0.00001 -0.00002 0.00000 2.14459 A12 2.09243 -0.00001 -0.00002 0.00000 -0.00002 2.09241 A13 1.94161 -0.00001 0.00004 -0.00005 -0.00001 1.94160 A14 1.93406 -0.00001 0.00001 -0.00004 -0.00003 1.93403 D1 2.13182 -0.00001 0.00010 -0.00012 -0.00002 2.13181 D2 0.67451 0.00000 -0.00003 0.00002 -0.00001 0.67450 D3 -0.14445 0.00001 -0.00009 0.00012 0.00004 -0.14442 D4 3.00449 -0.00002 0.00002 -0.00005 -0.00002 3.00447 D5 2.99347 0.00000 -0.00003 0.00004 0.00001 2.99348 D6 1.14664 0.00004 0.00000 0.00008 0.00008 1.14672 D7 1.15785 -0.00001 0.00001 0.00004 0.00005 1.15790 D8 -0.96723 -0.00005 0.00000 -0.00007 -0.00006 -0.96730 D9 1.18321 -0.00002 -0.00003 -0.00004 -0.00007 1.18314 D10 1.15786 -0.00001 0.00000 0.00002 0.00002 1.15789 D11 -1.83112 0.00002 0.00004 0.00002 0.00006 -1.83107 D12 -3.50928 -0.00001 0.00008 -0.00013 -0.00005 -3.50932 D13 0.67468 -0.00001 -0.00009 0.00006 -0.00003 0.67465 Item Value Threshold Pt 42 Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.000931 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in energy=-3.842104D-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 H 1 1.083506( 1) 3 3 H 1 1.083716( 2) 2 108.095( 16) 4 4 C 1 1.504330( 3) 3 110.805( 17) 2 122.144( 30) 0 5 5 C 4 1.317029( 4) 1 122.874( 18) 3 38.646( 31) 0 6 6 H 5 1.071672( 5) 4 121.941( 19) 1 -8.275( 32) 0 7 7 H 5 1.073766( 6) 4 122.086( 20) 1 172.143( 33) 0 8 8 H 4 1.075765( 7) 1 116.696( 21) 5 171.514( 34) 0 9 9 H 5 3.162574( 8) 4 107.458( 22) 1 65.702( 35) 0 10 10 C 5 2.721325( 9) 4 88.254( 23) 1 66.343( 36) 0 11 11 C 10 1.317030( 10) 5 88.252( 24) 4 -55.422( 37) 0 12 12 H 10 1.071219( 11) 5 77.945( 25) 4 67.789( 38) 0 13 13 C 11 1.504316( 12) 10 122.876( 26) 5 66.342( 39) 0 14 14 H 11 1.075755( 13) 10 119.886( 27) 5 -104.912( 40) 0 15 15 H 13 1.083999( 14) 11 111.245( 28) 10 -201.069( 41) 0 16 16 H 13 1.083187( 15) 11 110.812( 29) 10 38.655( 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 1 0 0.000000 0.000000 1.083506 3 1 0 1.030120 0.000000 -0.336593 4 6 0 -0.740279 1.190685 -0.545218 5 6 0 -0.556812 1.648811 -1.766294 6 1 0 0.225209 1.279183 -2.398986 7 1 0 -1.176529 2.418899 -2.185686 8 1 0 -1.540733 1.580204 0.058785 9 1 0 -1.575315 -0.570989 -3.775526 10 6 0 -1.633546 -0.666507 -2.707333 11 6 0 -0.726950 -1.322991 -2.013301 12 1 0 -2.477556 -0.201016 -2.239921 13 6 0 -0.693450 -1.324965 -0.509359 14 1 0 0.111761 -1.771503 -2.515943 15 1 0 -0.140756 -2.176778 -0.129887 16 1 0 -1.696320 -1.366258 -0.102122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083506 0.000000 3 H 1.083716 1.754374 0.000000 4 C 1.504330 2.149066 2.143727 0.000000 5 C 2.479599 3.339158 2.698328 1.317029 0.000000 6 H 2.728032 3.716824 2.556884 2.091998 1.071672 7 H 3.465907 4.233545 3.760254 2.095222 1.073766 8 H 2.207795 2.433302 3.043461 1.075765 2.074541 9 H 4.130647 5.139829 4.352078 3.773019 3.162574 10 C 3.231464 4.181288 3.627638 2.986943 2.721325 11 C 2.516375 3.445138 2.765673 2.911016 2.986900 12 H 3.346034 4.150164 3.995855 2.797675 2.708403 13 C 1.579826 2.184862 2.180842 2.516342 3.231393 14 H 3.079072 4.013321 2.954856 3.658454 3.564760 15 H 2.185188 2.496096 2.480331 3.445539 4.181634 16 H 2.180502 2.479894 3.058612 2.765557 3.627477 6 7 8 9 10 6 H 0.000000 7 H 1.819153 0.000000 8 H 3.041349 2.423572 0.000000 9 H 2.925728 3.409700 4.396677 0.000000 10 C 2.708460 3.162390 3.564791 1.074034 0.000000 11 C 2.797618 3.772742 3.658459 2.095392 1.317030 12 H 3.085649 2.925675 3.055231 1.819065 1.071219 13 C 3.346074 4.130370 3.079072 3.466124 2.479605 14 H 3.055034 4.396388 4.538051 2.423635 2.074546 15 H 4.150471 5.139979 4.013782 4.234053 3.339546 16 H 3.995774 4.351877 2.954951 3.760451 2.698281 11 12 13 14 15 11 C 0.000000 12 H 2.091604 0.000000 13 C 1.504316 2.727846 0.000000 14 H 1.075755 3.040918 2.207746 0.000000 15 H 2.149377 3.717057 1.083999 2.433368 0.000000 16 H 2.143398 2.557011 1.083187 3.043011 1.754278 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.0949 H2-C1-C4=111.2497 H3-C1-C4=110.8053 C1-C4-C5=122.8744 C4-C5-H6=121.9408 C4-C5-H7=122.0864 H6-C5-H7=115.9716 C1-C4-H8=116.6962 C5-C4-H8=119.8849 C4-C5-H9=107.4584 H6-C5-H9= 67.5324 H7-C5-H9= 93.9783 C4-C5-C10= 88.2545 H6-C5-C10= 77.9433 H7-C5-C10=104.2862 H9-C5-C10= 19.2143 C5-C10-C11= 88.2524 C5-C10-H12= 77.9448 C11-C10-H12=121.9397 C10-C11-C13=122.8758 C10-C11-H14=119.8862 C13-C11-H14=116.6937 C11-C13-H15=111.2455 C11-C13-H16=110.8119 H15-C13-H16=108.0888 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 0.761120 1.219066 0.211626 2 1 0 1.234200 2.109271 -0.185507 3 1 0 0.817037 1.262104 1.293042 4 6 0 1.422482 -0.028001 -0.308404 5 6 0 1.327623 -1.193417 0.297708 6 1 0 0.880926 -1.293845 1.266654 7 1 0 1.698458 -2.098549 -0.145228 8 1 0 1.870483 0.033624 -1.284503 9 1 0 -1.698833 -2.098537 0.145405 10 6 0 -1.327755 -1.193296 -0.297754 11 6 0 -1.422452 -0.027852 0.308333 12 1 0 -0.881282 -1.293740 -1.266300 13 6 0 -0.760936 1.219120 -0.211693 14 1 0 -1.870448 0.033883 1.284416 15 1 0 -1.234140 2.109746 0.185695 16 1 0 -0.816889 1.262325 -1.292571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6024878 3.6321478 2.3189534 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 229.0361174430 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) = -231.675739032 A.U. after 7 cycles Convg = 0.7741D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020675 -0.000490762 -0.002289917 2 1 0.000193185 -0.000058148 0.000063575 3 1 -0.000175749 -0.000022593 -0.000286785 4 6 0.000755634 0.002298447 0.001940370 5 6 0.004724349 0.011778358 0.005976560 6 1 -0.000155573 0.001071968 0.000471250 7 1 0.000638900 0.001783507 0.000999068 8 1 0.000193306 0.000221598 0.000452644 9 1 -0.000551636 -0.001958347 -0.000528566 10 6 -0.003986494 -0.012625750 -0.005074342 11 6 -0.000286667 -0.003007953 -0.000754156 12 1 -0.000222945 -0.000747292 -0.000620346 13 6 -0.000504301 0.001813201 -0.000432591 14 1 0.000012697 -0.000532562 0.000077887 15 1 -0.000270889 0.000192798 0.000043050 16 1 -0.000343139 0.000283532 -0.000037699 ------------------------------------------------------------------- Cartesian Forces: Max 0.012625750 RMS 0.003023508 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000064( 1) 3 H 1 -0.000078( 2) 2 -0.000396( 16) 4 C 1 -0.000460( 3) 3 -0.000559( 17) 2 0.000113( 30) 0 5 C 4 -0.000921( 4) 1 -0.007515( 18) 3 -0.000808( 31) 0 6 H 5 -0.000761( 5) 4 0.000757( 19) 1 -0.001413( 32) 0 7 H 5 0.000520( 6) 4 -0.001181( 20) 1 0.003429( 33) 0 8 H 4 0.000191( 7) 1 -0.000385( 21) 5 0.000850( 34) 0 9 H 5 0.001888( 8) 4 -0.005228( 22) 1 -0.001701( 35) 0 10 C 5 0.017009( 9) 4 0.003072( 23) 1 -0.004349( 36) 0 11 C 10 -0.000916( 10) 5 0.001299( 24) 4 0.006861( 37) 0 12 H 10 -0.000420( 11) 5 0.001761( 25) 4 0.000484( 38) 0 13 C 11 -0.000455( 12) 10 -0.007098( 26) 5 -0.003259( 39) 0 14 H 11 0.000196( 13) 10 0.000511( 27) 5 -0.000765( 40) 0 15 H 13 -0.000275( 14) 11 0.000299( 28) 10 -0.000239( 41) 0 16 H 13 0.000293( 15) 11 -0.000328( 29) 10 -0.000568( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017009446 RMS 0.003597528 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) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38524 B2 0.01002 0.38742 B3 0.00513 0.00263 0.50987 B4 0.00534 0.00070 0.05210 0.58996 B5 0.00024 0.00180 -0.00066 -0.00314 0.39578 B6 0.00143 -0.00234 0.00085 0.01205 0.00280 B7 0.00099 -0.00119 0.00852 0.00777 -0.00045 B8 -0.00153 0.00239 -0.00188 -0.00446 -0.00457 B9 0.00533 -0.00330 -0.03160 0.05877 0.00899 B10 0.00130 0.00149 -0.01458 -0.00359 -0.00174 B11 -0.00069 0.00302 -0.00532 -0.00045 0.00017 B12 -0.00338 0.00100 -0.03851 -0.02113 -0.00049 B13 -0.00003 -0.00133 0.00234 0.00242 -0.00040 B14 0.00367 -0.00161 -0.00600 0.00154 -0.00031 B15 -0.00581 0.00552 0.00310 0.00335 -0.00111 A1 0.00352 0.02071 -0.02261 -0.03185 -0.00187 A2 -0.01281 0.01595 0.01513 -0.01577 0.00291 A3 0.01888 -0.01099 0.07319 0.17683 0.00002 A4 -0.00091 0.00200 0.00030 0.03186 0.00160 A5 0.00103 0.00031 0.01194 0.03321 -0.01921 A6 -0.00138 0.00449 0.04089 -0.03819 -0.00362 A7 -0.00039 0.01848 -0.03197 -0.08686 -0.03234 A8 0.02511 -0.03101 -0.03649 0.38698 0.07308 A9 0.00952 -0.00093 -0.12546 0.14811 0.02860 A10 0.00064 0.00003 0.00762 -0.00782 0.00113 A11 0.00230 -0.00003 -0.07546 0.00997 0.01033 A12 0.00099 -0.00090 -0.00083 0.00249 0.00096 A13 0.00238 -0.00255 0.01556 -0.00671 0.00034 A14 -0.00235 0.00234 0.00261 -0.00082 -0.00122 D1 0.00640 0.00080 0.01241 -0.01380 0.00219 D2 -0.00819 0.00222 0.00031 -0.04659 -0.00539 D3 -0.00029 0.00098 -0.00980 0.01734 0.01379 D4 0.00041 0.00096 0.00557 -0.00654 -0.00724 D5 -0.00003 0.00018 -0.00316 0.01097 0.00081 D6 0.00070 0.00014 0.00520 -0.01350 0.00391 D7 0.00267 -0.00402 0.02430 0.11795 0.00071 D8 -0.00566 0.00046 0.06977 -0.09073 -0.00623 D9 -0.00023 0.00076 -0.00202 -0.00252 -0.00354 D10 0.00956 -0.00641 -0.03316 0.01397 0.01761 D11 0.00056 -0.00141 0.00221 -0.00162 0.00049 D12 0.00325 -0.00297 0.02700 0.02535 0.00023 D13 0.00122 -0.00105 0.00706 -0.03746 -0.00081 B6 B7 B8 B9 B10 B6 0.39340 B7 0.00124 0.38803 B8 0.00170 -0.00451 0.13393 B9 -0.00075 0.00467 -0.04390 0.22240 B10 0.00518 0.00078 -0.01140 0.06822 0.59698 B11 0.00023 0.00053 0.00799 -0.00192 0.00399 B12 -0.00107 0.00094 -0.00186 -0.03327 0.04567 B13 0.00006 -0.00126 -0.00551 0.00718 0.00817 B14 0.00050 0.00054 -0.00019 0.00442 0.00476 B15 0.00097 0.00065 0.00338 -0.00342 0.00113 A1 -0.00151 0.00165 -0.00525 -0.00531 -0.01082 A2 -0.00245 0.00756 -0.00429 -0.00502 -0.00426 A3 0.01070 -0.02004 0.01635 0.07817 0.01373 A4 -0.01913 0.00468 -0.00351 -0.00875 -0.01013 A5 0.00254 -0.00189 -0.00274 -0.00824 -0.00863 A6 0.00089 0.00110 0.00076 -0.00260 -0.00034 A7 0.01827 0.00026 0.87168 -0.12801 -0.07931 A8 -0.02086 0.00165 -0.76889 0.59805 0.23080 A9 0.00208 -0.00301 0.10575 0.49890 0.26419 A10 -0.00008 0.00109 0.00096 0.04097 -0.03011 A11 0.00111 0.00093 0.01356 0.08461 0.21522 A12 -0.00007 0.00060 -0.00150 0.00239 0.04249 A13 -0.00028 0.00084 -0.00335 -0.00670 -0.01113 A14 0.00029 -0.00100 -0.00402 -0.00552 -0.00289 D1 0.00152 0.00018 0.00009 -0.00727 0.02660 D2 -0.00001 -0.00160 -0.00220 0.01210 -0.01305 D3 0.00950 0.00072 0.00764 -0.04320 0.00836 D4 -0.00912 -0.00150 -0.00495 0.02615 0.00177 D5 -0.00052 0.00594 0.00035 -0.00077 0.00038 D6 -0.00211 0.00329 -0.02622 0.01174 0.04821 D7 0.00230 -0.00316 0.07493 0.21505 -0.04614 D8 -0.00255 -0.00065 0.00222 -0.01784 -0.09428 D9 0.00060 -0.00099 -0.00181 -0.00322 0.03297 D10 -0.00331 -0.00011 0.06432 0.19436 0.11265 D11 -0.00040 0.00057 0.00747 -0.00833 0.00000 D12 0.00193 0.00166 -0.00166 -0.00566 -0.01450 D13 -0.00245 -0.00029 -0.00082 0.01762 -0.03200 B11 B12 B13 B14 B15 B11 0.39699 B12 -0.00305 0.51698 B13 0.00048 0.00741 0.38682 B14 -0.00155 0.00066 0.00211 0.39053 B15 0.00204 0.00454 -0.00028 0.00798 0.38391 A1 -0.00104 0.02171 -0.00054 -0.00091 0.00181 A2 -0.00159 0.00698 -0.00009 -0.00233 0.00663 A3 -0.00160 -0.08435 0.00416 0.00477 0.00642 A4 0.00129 0.00413 -0.00137 -0.00053 0.00044 A5 -0.00076 0.00479 0.00001 -0.00053 0.00018 A6 0.00020 -0.00030 -0.00030 -0.00047 0.00088 A7 0.03708 -0.02639 0.00796 0.01200 -0.02112 A8 -0.01764 -0.12883 -0.00645 0.01384 0.03059 A9 0.02808 -0.08775 -0.00437 0.03478 -0.00676 A10 -0.01366 0.00854 -0.00208 0.00113 -0.00265 A11 -0.00144 0.02882 -0.02207 0.01918 -0.01253 A12 0.00364 -0.04045 0.00203 0.00103 -0.00372 A13 -0.00215 0.04504 -0.00128 0.00041 -0.01377 A14 0.00280 0.04447 0.00429 -0.01736 0.00002 D1 -0.00278 0.02524 0.00142 0.00071 -0.00221 D2 0.00046 0.03696 -0.00063 0.00077 -0.00514 D3 0.00007 -0.00730 -0.00095 -0.00075 0.00019 D4 0.00246 0.00294 -0.00122 0.00100 0.00023 D5 0.00203 -0.00151 -0.00040 0.00006 0.00109 D6 -0.04368 0.02041 0.00101 0.00322 0.00000 D7 0.05776 -0.05700 0.00002 0.01079 -0.00423 D8 -0.01788 0.08467 -0.00861 -0.00275 -0.00185 D9 0.00112 -0.00379 0.00329 0.00024 0.00075 D10 0.01726 0.02402 0.00463 0.01220 0.00407 D11 -0.00198 -0.00844 -0.00547 0.00042 -0.00123 D12 -0.00528 -0.00628 0.00278 0.00661 0.01297 D13 0.00052 0.00681 -0.00283 -0.01274 -0.00848 A1 A2 A3 A4 A5 A1 0.26023 A2 0.11670 0.28456 A3 -0.07189 -0.02349 0.79250 A4 0.00024 0.00071 -0.03634 0.26600 A5 -0.00401 -0.00435 0.02222 0.09236 0.26329 A6 0.00478 0.02326 0.13784 -0.02192 0.00615 A7 -0.01618 -0.02285 0.05640 0.00520 0.00289 A8 -0.09028 -0.02641 0.71110 -0.03178 -0.03417 A9 -0.08076 -0.05742 0.50774 -0.03744 -0.05080 A10 -0.00434 -0.00379 0.01180 -0.00510 0.00164 A11 -0.01576 0.00712 0.13319 -0.01589 -0.01564 A12 -0.00008 0.00107 0.00519 -0.00162 -0.00007 A13 -0.00137 -0.00277 -0.01776 0.00075 0.00069 A14 -0.00003 0.00049 0.00716 -0.00061 -0.00039 D1 -0.02741 -0.05798 -0.07505 -0.00544 -0.00145 D2 0.03892 -0.03083 -0.14036 0.00050 0.00100 D3 0.00393 0.00345 -0.01295 -0.01257 -0.05086 D4 -0.00598 -0.00220 0.00473 0.04880 0.01821 D5 0.00471 -0.01075 -0.02982 -0.00471 0.00405 D6 0.00073 -0.00059 -0.00944 0.00102 0.00518 D7 -0.03772 -0.06075 0.22867 -0.03627 -0.00198 D8 0.02319 -0.04058 -0.31158 0.01151 0.00631 D9 -0.00101 -0.00127 0.00576 0.00004 0.00067 D10 -0.03042 -0.04523 0.05794 -0.02076 -0.02246 D11 0.00039 0.00117 -0.00015 0.00118 0.00033 D12 -0.00465 0.00008 0.00587 -0.00343 -0.00234 D13 0.00642 -0.00283 -0.06440 0.00594 0.00481 A6 A7 A8 A9 A10 A6 0.29828 A7 0.00156 9.32071 A8 -0.00687 -8.71947 11.28500 A9 -0.00888 0.50534 2.16548 3.21733 A10 -0.00115 -0.04279 0.08795 0.08526 0.19641 A11 -0.00491 0.11443 0.38158 0.76044 0.01307 A12 0.00024 -0.00761 0.01307 -0.00162 -0.00552 A13 0.00080 0.00385 -0.06507 -0.09430 -0.00147 A14 -0.00059 -0.02658 -0.01413 -0.03313 -0.00225 D1 -0.00083 -0.01374 -0.09774 -0.01471 0.00107 D2 0.00132 -0.00069 -0.14487 -0.02431 -0.00287 D3 -0.00888 0.02086 0.00406 -0.03054 -0.00780 D4 -0.00457 -0.01716 -0.00205 0.04126 -0.00651 D5 -0.02723 0.00326 0.00004 0.00407 0.00049 D6 -0.00098 -0.11387 0.11153 -0.09921 0.06622 D7 -0.00122 0.46108 0.82931 1.32075 -0.03047 D8 0.00472 0.23367 -0.52021 -0.29339 0.04134 D9 0.00007 -0.11631 0.16785 0.00471 -0.00479 D10 -0.00201 0.34050 0.89126 1.32965 0.00831 D11 -0.00022 -0.02642 0.01783 -0.01335 -0.02662 D12 0.00052 -0.03135 0.00915 -0.11083 0.00159 D13 0.00138 0.03853 -0.01871 -0.01552 0.00072 A11 A12 A13 A14 D1 A11 0.79273 A12 0.14355 0.29836 A13 -0.01224 0.00571 0.26255 A14 -0.01433 -0.02225 0.09018 0.26319 D1 0.00383 0.00009 -0.00153 0.00070 0.15939 D2 -0.06482 -0.00258 0.00340 -0.00216 0.10330 D3 -0.00720 -0.00140 0.00210 0.00269 -0.00095 D4 0.01026 0.00028 -0.00263 -0.00227 0.00213 D5 -0.00028 0.00036 -0.00014 -0.00073 0.01729 D6 0.04134 -0.00736 0.01241 0.00224 -0.00195 D7 0.00923 0.00667 -0.03340 -0.04005 -0.00890 D8 -0.28648 -0.03123 0.03234 -0.04182 0.04325 D9 0.00477 0.01802 0.00031 0.00064 -0.00035 D10 0.18681 -0.03001 -0.01904 -0.05441 0.00667 D11 0.02867 0.02708 -0.00391 0.00453 -0.00075 D12 -0.08490 0.00560 -0.02193 -0.05110 0.00263 D13 -0.04469 0.00696 0.05554 0.01379 -0.00547 D2 D3 D4 D5 D6 D2 0.23006 D3 -0.00170 0.15182 D4 -0.00386 -0.03145 0.13670 D5 0.03668 -0.01986 -0.01525 0.09907 D6 0.00186 0.00015 -0.00331 0.00005 0.88878 D7 0.12186 -0.10355 -0.04686 -0.00226 -0.89467 D8 0.19681 -0.00448 0.00022 -0.00357 0.25751 D9 -0.00074 0.00057 -0.00418 -0.00094 0.22591 D10 0.04990 -0.01356 0.01541 -0.00005 0.00570 D11 0.00053 -0.00010 -0.00034 -0.00176 0.00269 D12 -0.00308 0.00026 0.00187 0.00021 -0.00706 D13 0.02160 0.00136 -0.00456 -0.00102 0.00610 D7 D8 D9 D10 D11 D7 2.05858 D8 0.05860 0.97476 D9 -0.20338 -0.13887 0.26564 D10 0.75314 0.31023 0.02487 1.10945 D11 -0.00357 0.00119 0.00320 -0.06292 0.09910 D12 0.00697 0.03953 -0.00349 0.00022 -0.01600 D13 0.05485 0.15498 0.00246 0.16180 -0.01855 D12 D13 D12 0.14495 D13 -0.04535 0.17481 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 148.00979 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04753 0.00000 -0.00013 0.00014 0.00000 2.04753 B2 2.04793 0.00000 0.00008 -0.00008 0.00000 2.04793 B3 2.84277 0.00000 0.00002 -0.00002 0.00000 2.84277 B4 2.48882 0.00000 -0.00002 0.00001 -0.00001 2.48882 B5 2.02517 0.00000 0.00024 -0.00024 0.00000 2.02517 B6 2.02912 0.00000 -0.00012 0.00012 0.00000 2.02913 B7 2.03290 0.00000 -0.00004 0.00004 0.00000 2.03290 B8 5.97640 0.00000 0.00002 -0.00002 0.00000 5.97639 B9 5.14256 0.00000 0.00001 0.00000 0.00001 5.14256 B10 2.48883 0.00000 -0.00002 0.00001 0.00000 2.48882 B11 2.02431 0.00000 0.00003 -0.00003 0.00000 2.02431 B12 2.84275 0.00000 0.00001 -0.00001 0.00000 2.84275 B13 2.03288 0.00000 -0.00005 0.00005 0.00000 2.03288 B14 2.04846 0.00000 0.00007 -0.00008 0.00000 2.04846 B15 2.04693 0.00000 -0.00015 0.00015 0.00000 2.04693 A1 1.88661 0.00000 0.00000 0.00000 0.00000 1.88661 A2 1.93392 0.00000 -0.00002 0.00002 0.00000 1.93392 A3 2.14456 0.00000 0.00001 -0.00001 0.00000 2.14456 A4 2.12827 0.00000 0.00001 -0.00001 0.00000 2.12827 A5 2.13081 0.00000 0.00002 -0.00002 0.00000 2.13081 A6 2.03673 0.00000 -0.00001 0.00001 0.00000 2.03673 A7 1.87550 0.00000 0.00001 -0.00001 0.00000 1.87550 A8 1.54033 0.00000 0.00001 -0.00001 0.00000 1.54033 A9 1.54029 0.00000 0.00001 -0.00001 0.00000 1.54029 A10 1.36039 0.00000 -0.00001 0.00000 0.00000 1.36039 A11 2.14459 0.00000 0.00000 0.00000 0.00000 2.14459 A12 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A13 1.94160 0.00000 0.00000 0.00000 0.00000 1.94160 A14 1.93403 0.00000 0.00001 -0.00001 0.00000 1.93403 D1 2.13181 0.00000 0.00000 -0.00001 0.00000 2.13181 D2 0.67450 0.00000 0.00000 -0.00001 -0.00001 0.67449 D3 -0.14442 0.00000 -0.00001 0.00002 0.00001 -0.14440 D4 3.00447 0.00000 0.00001 -0.00001 -0.00001 3.00446 D5 2.99348 0.00000 0.00000 0.00001 0.00001 2.99349 D6 1.14672 0.00000 -0.00002 0.00002 0.00000 1.14673 D7 1.15790 0.00001 -0.00001 0.00002 0.00001 1.15791 D8 -0.96730 0.00000 0.00002 -0.00002 0.00000 -0.96730 D9 1.18314 0.00000 0.00002 -0.00002 0.00000 1.18314 D10 1.15789 0.00000 -0.00001 0.00001 0.00000 1.15789 D11 -1.83107 0.00000 -0.00001 0.00001 0.00000 -1.83107 D12 -3.50932 0.00000 0.00001 -0.00001 0.00000 -3.50932 D13 0.67465 0.00000 0.00001 -0.00002 -0.00001 0.67464 Item Value Threshold Pt 42 Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in energy=-7.162569D-11 Optimization completed. -- Optimized point # 42 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0835 -DE/DX = 0.0001 ! ! B2 1.0837 -DE/DX = -0.0001 ! ! B3 1.5043 -DE/DX = -0.0005 ! ! B4 1.317 -DE/DX = -0.0009 ! ! B5 1.0717 -DE/DX = -0.0008 ! ! B6 1.0738 -DE/DX = 0.0005 ! ! B7 1.0758 -DE/DX = 0.0002 ! ! B8 3.1626 -DE/DX = 0.0019 ! ! B9 2.7213 -DE/DX = 0.017 ! ! B10 1.317 -DE/DX = -0.0009 ! ! B11 1.0712 -DE/DX = -0.0004 ! ! B12 1.5043 -DE/DX = -0.0005 ! ! B13 1.0758 -DE/DX = 0.0002 ! ! B14 1.084 -DE/DX = -0.0003 ! ! B15 1.0832 -DE/DX = 0.0003 ! ! A1 108.0949 -DE/DX = -0.0004 ! ! A2 110.8053 -DE/DX = -0.0006 ! ! A3 122.8745 -DE/DX = -0.0075 ! ! A4 121.9409 -DE/DX = 0.0008 ! ! A5 122.0865 -DE/DX = -0.0012 ! ! A6 116.6962 -DE/DX = -0.0004 ! ! A7 107.4582 -DE/DX = -0.0052 ! ! A8 88.2543 -DE/DX = 0.0031 ! ! A9 88.2522 -DE/DX = 0.0013 ! ! A10 77.9445 -DE/DX = 0.0018 ! ! A11 122.8758 -DE/DX = -0.0071 ! ! A12 119.8863 -DE/DX = 0.0005 ! ! A13 111.2456 -DE/DX = 0.0003 ! ! A14 110.8118 -DE/DX = -0.0003 ! ! D1 122.1435 -DE/DX = 0.0001 ! ! D2 38.6457 -DE/DX = -0.0008 ! ! D3 -8.2737 -DE/DX = -0.0014 ! ! D4 172.1427 -DE/DX = 0.0034 ! ! D5 171.5141 -DE/DX = 0.0009 ! ! D6 65.7025 -DE/DX = -0.0017 ! ! D7 66.3433 -DE/DX = -0.0043 ! ! D8 -55.4222 -DE/DX = 0.0069 ! ! D9 67.7888 -DE/DX = 0.0005 ! ! D10 66.3422 -DE/DX = -0.0033 ! ! D11 -104.9126 -DE/DX = -0.0008 ! ! D12 -201.0693 -DE/DX = -0.0002 ! ! D13 38.6542 -DE/DX = -0.0006 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.72134 NET REACTION COORDINATE UP TO THIS POINT = 4.19598 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 3 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 H 1 1.085451( 1) 3 3 H 1 1.082685( 2) 2 108.074( 16) 4 4 C 1 1.504513( 3) 3 110.781( 17) 2 122.033( 30) 0 5 5 C 4 1.317092( 4) 1 122.921( 18) 3 38.374( 31) 0 6 6 H 5 1.068534( 5) 4 121.944( 19) 1 -7.878( 32) 0 7 7 H 5 1.075559( 6) 4 122.049( 20) 1 172.453( 33) 0 8 8 H 4 1.076346( 7) 1 116.687( 21) 5 171.841( 34) 0 9 9 H 5 3.185554( 8) 4 106.992( 22) 1 65.723( 35) 0 10 10 C 5 2.739195( 9) 4 87.967( 23) 1 66.384( 36) 0 11 11 C 10 1.317044( 10) 5 87.959( 24) 4 -55.391( 37) 0 12 12 H 10 1.070939( 11) 5 77.803( 25) 4 67.918( 38) 0 13 13 C 11 1.504514( 12) 10 122.946( 26) 5 66.378( 39) 0 14 14 H 11 1.076358( 13) 10 119.879( 27) 5 -105.208( 40) 0 15 15 H 13 1.083083( 14) 11 111.195( 28) 10 -201.434( 41) 0 16 16 H 13 1.085264( 15) 11 110.767( 29) 10 38.369( 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 1 0 0.000000 0.000000 1.085451 3 1 0 1.029259 0.000000 -0.335906 4 6 0 -0.738923 1.192468 -0.543665 5 6 0 -0.551217 1.656474 -1.761941 6 1 0 0.227424 1.287333 -2.393778 7 1 0 -1.168457 2.432584 -2.178472 8 1 0 -1.539172 1.582353 0.061406 9 1 0 -1.574365 -0.585863 -3.780071 10 6 0 -1.632448 -0.674398 -2.711239 11 6 0 -0.724528 -1.324750 -2.013151 12 1 0 -2.476184 -0.206385 -2.246499 13 6 0 -0.693225 -1.323484 -0.508963 14 1 0 0.115104 -1.775542 -2.513504 15 1 0 -0.142871 -2.174997 -0.128037 16 1 0 -1.698944 -1.363618 -0.103111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085451 0.000000 3 H 1.082685 1.754888 0.000000 4 C 1.504513 2.149885 2.142804 0.000000 5 C 2.480360 3.339969 2.697292 1.317092 0.000000 6 H 2.727475 3.716717 2.556365 2.089436 1.068534 7 H 3.468212 4.235085 3.760647 2.096420 1.075559 8 H 2.208317 2.433426 3.042784 1.076346 2.075125 9 H 4.136520 5.147346 4.357105 3.786125 3.185554 10 C 3.235818 4.187428 3.630661 2.996990 2.739195 11 C 2.516482 3.446917 2.764757 2.914787 2.996805 12 H 3.349753 4.156438 3.997636 2.806156 2.722231 13 C 1.578358 2.185024 2.179108 2.516606 3.235780 14 H 3.079529 4.014757 2.954684 3.663155 3.575971 15 H 2.183442 2.494710 2.479458 3.444974 4.185279 16 H 2.180939 2.481641 3.058878 2.765737 3.631797 6 7 8 9 10 6 H 0.000000 7 H 1.818362 0.000000 8 H 3.039051 2.424330 0.000000 9 H 2.945694 3.441061 4.411275 0.000000 10 C 2.721818 3.186293 3.576197 1.074064 0.000000 11 C 2.806076 3.787078 3.663152 2.095277 1.317044 12 H 3.092310 2.946003 3.066595 1.819100 1.070939 13 C 3.349102 4.137771 3.079747 3.467079 2.480619 14 H 3.067271 4.412266 4.543374 2.423599 2.074983 15 H 4.154327 5.146446 4.012883 4.232243 3.338199 16 H 3.998198 4.358863 2.954884 3.760380 2.698477 11 12 13 14 15 11 C 0.000000 12 H 2.091290 0.000000 13 C 1.504514 2.728715 0.000000 14 H 1.076358 3.041105 2.208152 0.000000 15 H 2.148232 3.715867 1.083083 2.432400 0.000000 16 H 2.144586 2.556835 1.085264 3.044741 1.755084 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.0745 H2-C1-C4=111.1835 H3-C1-C4=110.7806 C1-C4-C5=122.9208 C4-C5-H6=121.9442 C4-C5-H7=122.0487 H6-C5-H7=116.0064 C1-C4-H8=116.6871 C5-C4-H8=119.8891 C4-C5-H9=106.9919 H6-C5-H9= 67.4344 H7-C5-H9= 94.4889 C4-C5-C10= 87.967 H6-C5-C10= 77.804 H7-C5-C10=104.672 H9-C5-C10= 19.0361 C5-C10-C11= 87.9591 C5-C10-H12= 77.8029 C11-C10-H12=121.9307 C10-C11-C13=122.9464 C10-C11-H14=119.8785 C13-C11-H14=116.6718 C11-C13-H15=111.1948 C11-C13-H16=110.7673 H15-C13-H16=108.0769 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 -0.760437 1.217946 -0.211533 2 1 0 -1.234216 2.110249 0.185372 3 1 0 -0.816931 1.259903 -1.291928 4 6 0 -1.424074 -0.027624 0.309715 5 6 0 -1.336668 -1.193011 -0.297709 6 1 0 -0.890503 -1.295242 -1.263241 7 1 0 -1.714328 -2.097345 0.145440 8 1 0 -1.872501 0.036005 1.286130 9 1 0 1.714449 -2.095861 -0.145053 10 6 0 1.337102 -1.192830 0.297393 11 6 0 1.424115 -0.027348 -0.309800 12 1 0 0.889928 -1.295365 1.265087 13 6 0 0.760277 1.218249 0.211132 14 1 0 1.872526 0.036406 -1.286227 15 1 0 1.232866 2.108704 -0.184870 16 1 0 0.816825 1.260260 1.294107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6062749 3.6103473 2.3112715 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 228.8580717799 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) = -231.676400934 A.U. after 12 cycles Convg = 0.9803D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000619032 -0.000374279 -0.000708409 2 1 0.000209914 -0.000058767 -0.001249563 3 1 0.000535263 -0.000014400 -0.000494773 4 6 0.000444340 0.002634799 0.002005795 5 6 0.001968602 0.012946959 0.006898644 6 1 0.001602242 0.000226789 -0.001000266 7 1 0.001343878 0.000746803 0.001483990 8 1 0.000505955 0.000043577 0.000197778 9 1 -0.000511139 -0.001866174 -0.000467320 10 6 -0.003414517 -0.012298641 -0.004937687 11 6 -0.000114864 -0.003136700 -0.001068350 12 1 -0.000432876 -0.000632051 -0.000495147 13 6 -0.002210808 0.002135722 -0.000172457 14 1 -0.000312978 -0.000339022 0.000275781 15 1 0.000025991 -0.000331584 0.000298019 16 1 0.000980028 0.000316968 -0.000566036 ------------------------------------------------------------------- Cartesian Forces: Max 0.012946959 RMS 0.003083333 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.001250( 1) 3 H 1 0.000662( 2) 2 -0.000430( 16) 4 C 1 -0.000470( 3) 3 -0.000565( 17) 2 0.000115( 30) 0 5 C 4 -0.001170( 4) 1 -0.007501( 18) 3 -0.000790( 31) 0 6 H 5 0.001681( 5) 4 0.000819( 19) 1 -0.001360( 32) 0 7 H 5 -0.000807( 6) 4 -0.001174( 20) 1 0.003260( 33) 0 8 H 4 -0.000249( 7) 1 -0.000395( 21) 5 0.000807( 34) 0 9 H 5 0.001774( 8) 4 -0.005139( 22) 1 -0.001698( 35) 0 10 C 5 0.016629( 9) 4 0.003901( 23) 1 -0.003764( 36) 0 11 C 10 -0.001110( 10) 5 0.002122( 24) 4 0.007062( 37) 0 12 H 10 -0.000150( 11) 5 0.001757( 25) 4 0.000467( 38) 0 13 C 11 -0.000464( 12) 10 -0.007045( 26) 5 -0.002852( 39) 0 14 H 11 -0.000230( 13) 10 0.000499( 27) 5 -0.000739( 40) 0 15 H 13 0.000379( 14) 11 0.000354( 28) 10 -0.000308( 41) 0 16 H 13 -0.001132( 15) 11 -0.000316( 29) 10 -0.000532( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016629079 RMS 0.003579063 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 43 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38524 B2 0.01002 0.38742 B3 0.00513 0.00263 0.50987 B4 0.00534 0.00070 0.05210 0.58996 B5 0.00024 0.00180 -0.00066 -0.00314 0.39578 B6 0.00143 -0.00234 0.00085 0.01205 0.00280 B7 0.00099 -0.00119 0.00852 0.00777 -0.00045 B8 -0.00153 0.00239 -0.00188 -0.00446 -0.00457 B9 0.00533 -0.00330 -0.03160 0.05877 0.00899 B10 0.00130 0.00149 -0.01458 -0.00359 -0.00174 B11 -0.00069 0.00302 -0.00532 -0.00045 0.00017 B12 -0.00338 0.00100 -0.03851 -0.02113 -0.00049 B13 -0.00003 -0.00133 0.00234 0.00242 -0.00040 B14 0.00367 -0.00161 -0.00600 0.00154 -0.00031 B15 -0.00581 0.00552 0.00310 0.00335 -0.00111 A1 0.00352 0.02071 -0.02261 -0.03185 -0.00187 A2 -0.01281 0.01595 0.01513 -0.01577 0.00291 A3 0.01888 -0.01099 0.07319 0.17683 0.00002 A4 -0.00091 0.00200 0.00030 0.03186 0.00160 A5 0.00103 0.00031 0.01194 0.03321 -0.01921 A6 -0.00138 0.00449 0.04089 -0.03819 -0.00362 A7 -0.00039 0.01848 -0.03197 -0.08686 -0.03234 A8 0.02511 -0.03101 -0.03649 0.38698 0.07308 A9 0.00952 -0.00093 -0.12546 0.14811 0.02860 A10 0.00064 0.00003 0.00762 -0.00782 0.00113 A11 0.00230 -0.00003 -0.07546 0.00997 0.01033 A12 0.00099 -0.00090 -0.00083 0.00249 0.00096 A13 0.00238 -0.00255 0.01556 -0.00671 0.00034 A14 -0.00235 0.00234 0.00261 -0.00082 -0.00122 D1 0.00640 0.00080 0.01241 -0.01380 0.00219 D2 -0.00819 0.00222 0.00031 -0.04659 -0.00539 D3 -0.00029 0.00098 -0.00980 0.01734 0.01379 D4 0.00041 0.00096 0.00557 -0.00654 -0.00724 D5 -0.00003 0.00018 -0.00316 0.01097 0.00081 D6 0.00070 0.00014 0.00520 -0.01350 0.00391 D7 0.00267 -0.00402 0.02430 0.11795 0.00071 D8 -0.00566 0.00046 0.06977 -0.09073 -0.00623 D9 -0.00023 0.00076 -0.00202 -0.00252 -0.00354 D10 0.00956 -0.00641 -0.03316 0.01397 0.01761 D11 0.00056 -0.00141 0.00221 -0.00162 0.00049 D12 0.00325 -0.00297 0.02700 0.02535 0.00023 D13 0.00122 -0.00105 0.00706 -0.03746 -0.00081 B6 B7 B8 B9 B10 B6 0.39340 B7 0.00124 0.38803 B8 0.00170 -0.00451 0.13393 B9 -0.00075 0.00467 -0.04390 0.22240 B10 0.00518 0.00078 -0.01140 0.06822 0.59698 B11 0.00023 0.00053 0.00799 -0.00192 0.00399 B12 -0.00107 0.00094 -0.00186 -0.03327 0.04567 B13 0.00006 -0.00126 -0.00551 0.00718 0.00817 B14 0.00050 0.00054 -0.00019 0.00442 0.00476 B15 0.00097 0.00065 0.00338 -0.00342 0.00113 A1 -0.00151 0.00165 -0.00525 -0.00531 -0.01082 A2 -0.00245 0.00756 -0.00429 -0.00502 -0.00426 A3 0.01070 -0.02004 0.01635 0.07817 0.01373 A4 -0.01913 0.00468 -0.00351 -0.00875 -0.01013 A5 0.00254 -0.00189 -0.00274 -0.00824 -0.00863 A6 0.00089 0.00110 0.00076 -0.00260 -0.00034 A7 0.01827 0.00026 0.87168 -0.12801 -0.07931 A8 -0.02086 0.00165 -0.76889 0.59805 0.23080 A9 0.00208 -0.00301 0.10575 0.49890 0.26419 A10 -0.00008 0.00109 0.00096 0.04097 -0.03011 A11 0.00111 0.00093 0.01356 0.08461 0.21522 A12 -0.00007 0.00060 -0.00150 0.00239 0.04249 A13 -0.00028 0.00084 -0.00335 -0.00670 -0.01113 A14 0.00029 -0.00100 -0.00402 -0.00552 -0.00289 D1 0.00152 0.00018 0.00009 -0.00727 0.02660 D2 -0.00001 -0.00160 -0.00220 0.01210 -0.01305 D3 0.00950 0.00072 0.00764 -0.04320 0.00836 D4 -0.00912 -0.00150 -0.00495 0.02615 0.00177 D5 -0.00052 0.00594 0.00035 -0.00077 0.00038 D6 -0.00211 0.00329 -0.02622 0.01174 0.04821 D7 0.00230 -0.00316 0.07493 0.21505 -0.04614 D8 -0.00255 -0.00065 0.00222 -0.01784 -0.09428 D9 0.00060 -0.00099 -0.00181 -0.00322 0.03297 D10 -0.00331 -0.00011 0.06432 0.19436 0.11265 D11 -0.00040 0.00057 0.00747 -0.00833 0.00000 D12 0.00193 0.00166 -0.00166 -0.00566 -0.01450 D13 -0.00245 -0.00029 -0.00082 0.01762 -0.03200 B11 B12 B13 B14 B15 B11 0.39699 B12 -0.00305 0.51698 B13 0.00048 0.00741 0.38682 B14 -0.00155 0.00066 0.00211 0.39053 B15 0.00204 0.00454 -0.00028 0.00798 0.38391 A1 -0.00104 0.02171 -0.00054 -0.00091 0.00181 A2 -0.00159 0.00698 -0.00009 -0.00233 0.00663 A3 -0.00160 -0.08435 0.00416 0.00477 0.00642 A4 0.00129 0.00413 -0.00137 -0.00053 0.00044 A5 -0.00076 0.00479 0.00001 -0.00053 0.00018 A6 0.00020 -0.00030 -0.00030 -0.00047 0.00088 A7 0.03708 -0.02639 0.00796 0.01200 -0.02112 A8 -0.01764 -0.12883 -0.00645 0.01384 0.03059 A9 0.02808 -0.08775 -0.00437 0.03478 -0.00676 A10 -0.01366 0.00854 -0.00208 0.00113 -0.00265 A11 -0.00144 0.02882 -0.02207 0.01918 -0.01253 A12 0.00364 -0.04045 0.00203 0.00103 -0.00372 A13 -0.00215 0.04504 -0.00128 0.00041 -0.01377 A14 0.00280 0.04447 0.00429 -0.01736 0.00002 D1 -0.00278 0.02524 0.00142 0.00071 -0.00221 D2 0.00046 0.03696 -0.00063 0.00077 -0.00514 D3 0.00007 -0.00730 -0.00095 -0.00075 0.00019 D4 0.00246 0.00294 -0.00122 0.00100 0.00023 D5 0.00203 -0.00151 -0.00040 0.00006 0.00109 D6 -0.04368 0.02041 0.00101 0.00322 0.00000 D7 0.05776 -0.05700 0.00002 0.01079 -0.00423 D8 -0.01788 0.08467 -0.00861 -0.00275 -0.00185 D9 0.00112 -0.00379 0.00329 0.00024 0.00075 D10 0.01726 0.02402 0.00463 0.01220 0.00407 D11 -0.00198 -0.00844 -0.00547 0.00042 -0.00123 D12 -0.00528 -0.00628 0.00278 0.00661 0.01297 D13 0.00052 0.00681 -0.00283 -0.01274 -0.00848 A1 A2 A3 A4 A5 A1 0.26023 A2 0.11670 0.28456 A3 -0.07189 -0.02349 0.79250 A4 0.00024 0.00071 -0.03634 0.26600 A5 -0.00401 -0.00435 0.02222 0.09236 0.26329 A6 0.00478 0.02326 0.13784 -0.02192 0.00615 A7 -0.01618 -0.02285 0.05640 0.00520 0.00289 A8 -0.09028 -0.02641 0.71110 -0.03178 -0.03417 A9 -0.08076 -0.05742 0.50774 -0.03744 -0.05080 A10 -0.00434 -0.00379 0.01180 -0.00510 0.00164 A11 -0.01576 0.00712 0.13319 -0.01589 -0.01564 A12 -0.00008 0.00107 0.00519 -0.00162 -0.00007 A13 -0.00137 -0.00277 -0.01776 0.00075 0.00069 A14 -0.00003 0.00049 0.00716 -0.00061 -0.00039 D1 -0.02741 -0.05798 -0.07505 -0.00544 -0.00145 D2 0.03892 -0.03083 -0.14036 0.00050 0.00100 D3 0.00393 0.00345 -0.01295 -0.01257 -0.05086 D4 -0.00598 -0.00220 0.00473 0.04880 0.01821 D5 0.00471 -0.01075 -0.02982 -0.00471 0.00405 D6 0.00073 -0.00059 -0.00944 0.00102 0.00518 D7 -0.03772 -0.06075 0.22867 -0.03627 -0.00198 D8 0.02319 -0.04058 -0.31158 0.01151 0.00631 D9 -0.00101 -0.00127 0.00576 0.00004 0.00067 D10 -0.03042 -0.04523 0.05794 -0.02076 -0.02246 D11 0.00039 0.00117 -0.00015 0.00118 0.00033 D12 -0.00465 0.00008 0.00587 -0.00343 -0.00234 D13 0.00642 -0.00283 -0.06440 0.00594 0.00481 A6 A7 A8 A9 A10 A6 0.29828 A7 0.00156 9.32071 A8 -0.00687 -8.71947 11.28500 A9 -0.00888 0.50534 2.16548 3.21733 A10 -0.00115 -0.04279 0.08795 0.08526 0.19641 A11 -0.00491 0.11443 0.38158 0.76044 0.01307 A12 0.00024 -0.00761 0.01307 -0.00162 -0.00552 A13 0.00080 0.00385 -0.06507 -0.09430 -0.00147 A14 -0.00059 -0.02658 -0.01413 -0.03313 -0.00225 D1 -0.00083 -0.01374 -0.09774 -0.01471 0.00107 D2 0.00132 -0.00069 -0.14487 -0.02431 -0.00287 D3 -0.00888 0.02086 0.00406 -0.03054 -0.00780 D4 -0.00457 -0.01716 -0.00205 0.04126 -0.00651 D5 -0.02723 0.00326 0.00004 0.00407 0.00049 D6 -0.00098 -0.11387 0.11153 -0.09921 0.06622 D7 -0.00122 0.46108 0.82931 1.32075 -0.03047 D8 0.00472 0.23367 -0.52021 -0.29339 0.04134 D9 0.00007 -0.11631 0.16785 0.00471 -0.00479 D10 -0.00201 0.34050 0.89126 1.32965 0.00831 D11 -0.00022 -0.02642 0.01783 -0.01335 -0.02662 D12 0.00052 -0.03135 0.00915 -0.11083 0.00159 D13 0.00138 0.03853 -0.01871 -0.01552 0.00072 A11 A12 A13 A14 D1 A11 0.79273 A12 0.14355 0.29836 A13 -0.01224 0.00571 0.26255 A14 -0.01433 -0.02225 0.09018 0.26319 D1 0.00383 0.00009 -0.00153 0.00070 0.15939 D2 -0.06482 -0.00258 0.00340 -0.00216 0.10330 D3 -0.00720 -0.00140 0.00210 0.00269 -0.00095 D4 0.01026 0.00028 -0.00263 -0.00227 0.00213 D5 -0.00028 0.00036 -0.00014 -0.00073 0.01729 D6 0.04134 -0.00736 0.01241 0.00224 -0.00195 D7 0.00923 0.00667 -0.03340 -0.04005 -0.00890 D8 -0.28648 -0.03123 0.03234 -0.04182 0.04325 D9 0.00477 0.01802 0.00031 0.00064 -0.00035 D10 0.18681 -0.03001 -0.01904 -0.05441 0.00667 D11 0.02867 0.02708 -0.00391 0.00453 -0.00075 D12 -0.08490 0.00560 -0.02193 -0.05110 0.00263 D13 -0.04469 0.00696 0.05554 0.01379 -0.00547 D2 D3 D4 D5 D6 D2 0.23006 D3 -0.00170 0.15182 D4 -0.00386 -0.03145 0.13670 D5 0.03668 -0.01986 -0.01525 0.09907 D6 0.00186 0.00015 -0.00331 0.00005 0.88878 D7 0.12186 -0.10355 -0.04686 -0.00226 -0.89467 D8 0.19681 -0.00448 0.00022 -0.00357 0.25751 D9 -0.00074 0.00057 -0.00418 -0.00094 0.22591 D10 0.04990 -0.01356 0.01541 -0.00005 0.00570 D11 0.00053 -0.00010 -0.00034 -0.00176 0.00269 D12 -0.00308 0.00026 0.00187 0.00021 -0.00706 D13 0.02160 0.00136 -0.00456 -0.00102 0.00610 D7 D8 D9 D10 D11 D7 2.05858 D8 0.05860 0.97476 D9 -0.20338 -0.13887 0.26564 D10 0.75314 0.31023 0.02487 1.10945 D11 -0.00357 0.00119 0.00320 -0.06292 0.09910 D12 0.00697 0.03953 -0.00349 0.00022 -0.01600 D13 0.05485 0.15498 0.00246 0.16180 -0.01855 D12 D13 D12 0.14495 D13 -0.04535 0.17481 ANGLE THETA= 125.57975 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 101 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05121 -0.00135 0.00000 -0.00265 -0.00265 2.04855 B2 2.04598 0.00076 0.00000 0.00150 0.00150 2.04748 B3 2.84312 0.00005 0.00000 0.00010 0.00010 2.84322 B4 2.48894 -0.00010 0.00000 -0.00016 -0.00016 2.48879 B5 2.01924 0.00251 0.00000 0.00470 0.00470 2.02394 B6 2.03251 -0.00138 0.00000 -0.00258 -0.00258 2.02993 B7 2.03400 -0.00045 0.00000 -0.00081 -0.00081 2.03319 B8 6.01983 0.00013 0.00000 0.00005 0.00005 6.01987 B9 5.17633 0.00034 0.00000 0.00015 0.00015 5.17647 B10 2.48885 -0.00006 0.00000 -0.00007 -0.00007 2.48878 B11 2.02378 0.00027 0.00000 0.00052 0.00052 2.02430 B12 2.84312 0.00004 0.00000 0.00009 0.00009 2.84321 B13 2.03402 -0.00043 0.00000 -0.00083 -0.00083 2.03319 B14 2.04673 0.00068 0.00000 0.00136 0.00136 2.04809 B15 2.05085 -0.00147 0.00000 -0.00286 -0.00286 2.04799 A1 1.88626 -0.00001 0.00000 0.00001 0.00001 1.88627 A2 1.93349 -0.00003 0.00000 -0.00011 -0.00011 1.93338 A3 2.14537 0.00003 0.00000 0.00021 0.00021 2.14558 A4 2.12833 -0.00002 0.00000 -0.00015 -0.00015 2.12818 A5 2.13015 0.00008 0.00000 0.00033 0.00033 2.13048 A6 2.03657 -0.00004 0.00000 -0.00013 -0.00013 2.03645 A7 1.86736 -0.00006 0.00000 0.00002 0.00002 1.86739 A8 1.53531 0.00004 0.00000 0.00003 0.00003 1.53534 A9 1.53518 0.00007 0.00000 0.00011 0.00011 1.53528 A10 1.35792 0.00001 0.00000 -0.00002 -0.00002 1.35789 A11 2.14582 -0.00008 0.00000 -0.00013 -0.00013 2.14569 A12 2.09228 0.00002 0.00000 0.00004 0.00004 2.09232 A13 1.94072 -0.00001 0.00000 -0.00007 -0.00007 1.94064 A14 1.93325 0.00005 0.00000 0.00014 0.00014 1.93339 D1 2.12988 0.00003 0.00000 0.00010 0.00010 2.12997 D2 0.66975 -0.00003 0.00000 -0.00003 -0.00003 0.66971 D3 -0.13749 -0.00002 0.00000 -0.00014 -0.00014 -0.13763 D4 3.00987 0.00004 0.00000 -0.00010 -0.00010 3.00976 D5 2.99919 0.00000 0.00000 -0.00012 -0.00012 2.99907 D6 1.14708 -0.00008 0.00000 -0.00019 -0.00019 1.14689 D7 1.15862 -0.00007 0.00000 -0.00015 -0.00015 1.15846 D8 -0.96675 0.00010 0.00000 0.00015 0.00015 -0.96660 D9 1.18539 0.00007 0.00000 0.00019 0.00019 1.18558 D10 1.15852 -0.00006 0.00000 -0.00008 -0.00008 1.15843 D11 -1.83622 -0.00004 0.00000 -0.00003 -0.00003 -1.83626 D12 -3.51568 -0.00001 0.00000 0.00010 0.00010 -3.51558 D13 0.66967 0.00001 0.00000 0.00007 0.00007 0.66974 Item Value Threshold Pt 43 Converged? Maximum Force 0.002505 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.004699 0.001800 NO RMS Displacement 0.001094 0.001200 YES Predicted change in energy=-9.562008D-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 H 1 1.084048( 1) 3 3 H 1 1.083480( 2) 2 108.075( 16) 4 4 C 1 1.504568( 3) 3 110.774( 17) 2 122.038( 30) 0 5 5 C 4 1.317009( 4) 1 122.933( 18) 3 38.372( 31) 0 6 6 H 5 1.071021( 5) 4 121.936( 19) 1 -7.886( 32) 0 7 7 H 5 1.074194( 6) 4 122.067( 20) 1 172.447( 33) 0 8 8 H 4 1.075915( 7) 1 116.680( 21) 5 171.834( 34) 0 9 9 H 5 3.185580( 8) 4 106.993( 22) 1 65.712( 35) 0 10 10 C 5 2.739272( 9) 4 87.969( 23) 1 66.375( 36) 0 11 11 C 10 1.317006( 10) 5 87.965( 24) 4 -55.382( 37) 0 12 12 H 10 1.071212( 11) 5 77.801( 25) 4 67.929( 38) 0 13 13 C 11 1.504564( 12) 10 122.939( 26) 5 66.373( 39) 0 14 14 H 11 1.075918( 13) 10 119.881( 27) 5 -105.210( 40) 0 15 15 H 13 1.083803( 14) 11 111.191( 28) 10 -201.428( 41) 0 16 16 H 13 1.083748( 15) 11 110.775( 29) 10 38.373( 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 1 0 0.000000 0.000000 1.084048 3 1 0 1.030010 0.000000 -0.336168 4 6 0 -0.738856 1.192490 -0.543861 5 6 0 -0.551239 1.656525 -1.762049 6 1 0 0.229311 1.286558 -2.395256 7 1 0 -1.167609 2.431574 -2.178316 8 1 0 -1.538858 1.582152 0.060915 9 1 0 -1.573904 -0.585957 -3.780304 10 6 0 -1.632108 -0.674546 -2.711494 11 6 0 -0.724290 -1.324892 -2.013338 12 1 0 -2.476170 -0.206464 -2.246787 13 6 0 -0.693284 -1.323506 -0.509095 14 1 0 0.115078 -1.775490 -2.513362 15 1 0 -0.142552 -2.175533 -0.127815 16 1 0 -1.697619 -1.363609 -0.103865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084048 0.000000 3 H 1.083480 1.754404 0.000000 4 C 1.504568 2.148959 2.143375 0.000000 5 C 2.480475 3.338893 2.697696 1.317009 0.000000 6 H 2.728565 3.716634 2.556598 2.091378 1.071021 7 H 3.467121 4.233070 3.759733 2.095377 1.074194 8 H 2.207940 2.432713 3.043019 1.075915 2.074637 9 H 4.136571 5.146109 4.357269 3.786126 3.185580 10 C 3.235891 4.186278 3.630986 2.997058 2.739272 11 C 2.516638 3.445829 2.765106 2.914925 2.996988 12 H 3.349940 4.155539 3.998299 2.806295 2.722325 13 C 1.578445 2.184128 2.179751 2.516649 3.235839 14 H 3.079383 4.013348 2.954597 3.662928 3.575916 15 H 2.183942 2.494369 2.480173 3.445613 4.185978 16 H 2.179938 2.480418 3.058326 2.765224 3.631111 6 7 8 9 10 6 H 0.000000 7 H 1.819207 0.000000 8 H 3.040818 2.423531 0.000000 9 H 2.945549 3.440485 4.410997 0.000000 10 C 2.722281 3.185596 3.575980 1.074054 0.000000 11 C 2.806223 3.786131 3.662916 2.095242 1.317006 12 H 3.093669 2.945550 3.066462 1.819279 1.071212 13 C 3.349809 4.136655 3.079409 3.467028 2.480545 14 H 3.066453 4.411001 4.542705 2.423385 2.074607 15 H 4.155195 5.145944 4.013164 4.232753 3.338732 16 H 3.998365 4.357485 2.954634 3.759821 2.697931 11 12 13 14 15 11 C 0.000000 12 H 2.091522 0.000000 13 C 1.504564 2.728744 0.000000 14 H 1.075918 3.040966 2.207901 0.000000 15 H 2.148769 3.716591 1.083803 2.432538 0.000000 16 H 2.143586 2.556803 1.083748 3.043221 1.754431 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.0753 H2-C1-C4=111.1907 H3-C1-C4=110.7743 C1-C4-C5=122.9325 C4-C5-H6=121.9357 C4-C5-H7=122.0675 H6-C5-H7=115.996 C1-C4-H8=116.6798 C5-C4-H8=119.8839 C4-C5-H9=106.9933 H6-C5-H9= 67.4322 H7-C5-H9= 94.4845 C4-C5-C10= 87.9686 H6-C5-C10= 77.8009 H7-C5-C10=104.6713 H9-C5-C10= 19.036 C5-C10-C11= 87.9653 C5-C10-H12= 77.8015 C11-C10-H12=121.9342 C10-C11-C13=122.939 C10-C11-H14=119.8809 C13-C11-H14=116.6764 C11-C13-H15=111.1905 C11-C13-H16=110.7753 H15-C13-H16=108.0761 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 -0.760503 1.218034 -0.211375 2 1 0 -1.233636 2.109236 0.184939 3 1 0 -0.817007 1.259929 -1.292570 4 6 0 -1.424159 -0.027615 0.309819 5 6 0 -1.336841 -1.193022 -0.297399 6 1 0 -0.889714 -1.295489 -1.265213 7 1 0 -1.713911 -2.096312 0.145069 8 1 0 -1.872328 0.036049 1.285875 9 1 0 1.714316 -2.095891 -0.145106 10 6 0 1.337083 -1.192838 0.297366 11 6 0 1.424151 -0.027384 -0.309794 12 1 0 0.889901 -1.295438 1.265351 13 6 0 0.760289 1.218181 0.211329 14 1 0 1.872325 0.036371 -1.285845 15 1 0 1.233153 2.109236 -0.184967 16 1 0 0.816787 1.260172 1.292788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6064357 3.6102024 2.3112666 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 228.8607183443 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) = -231.676413491 A.U. after 8 cycles Convg = 0.9153D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099105 -0.000367476 -0.001845291 2 1 0.000204538 -0.000059576 -0.000278820 3 1 0.000002587 -0.000015080 -0.000338601 4 6 0.000714578 0.002415882 0.001903282 5 6 0.003892775 0.011647704 0.006076873 6 1 0.000239152 0.000873066 0.000140486 7 1 0.000780008 0.001466352 0.001084990 8 1 0.000258524 0.000169665 0.000381174 9 1 -0.000513717 -0.001866331 -0.000476411 10 6 -0.003618821 -0.012197705 -0.004872949 11 6 -0.000320892 -0.003022398 -0.000865719 12 1 -0.000267177 -0.000717781 -0.000579822 13 6 -0.001001942 0.001805352 -0.000395266 14 1 -0.000064528 -0.000468877 0.000131230 15 1 -0.000208066 0.000056066 0.000113627 16 1 0.000002087 0.000281137 -0.000178784 ------------------------------------------------------------------- Cartesian Forces: Max 0.012197705 RMS 0.002929253 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000279( 1) 3 H 1 0.000108( 2) 2 -0.000419( 16) 4 C 1 -0.000487( 3) 3 -0.000577( 17) 2 0.000116( 30) 0 5 C 4 -0.001074( 4) 1 -0.007500( 18) 3 -0.000809( 31) 0 6 H 5 -0.000210( 5) 4 0.000770( 19) 1 -0.001385( 32) 0 7 H 5 0.000190( 6) 4 -0.001142( 20) 1 0.003256( 33) 0 8 H 4 0.000083( 7) 1 -0.000382( 21) 5 0.000810( 34) 0 9 H 5 0.001781( 8) 4 -0.005102( 22) 1 -0.001683( 35) 0 10 C 5 0.016605( 9) 4 0.003756( 23) 1 -0.003796( 36) 0 11 C 10 -0.001066( 10) 5 0.001991( 24) 4 0.007087( 37) 0 12 H 10 -0.000355( 11) 5 0.001744( 25) 4 0.000462( 38) 0 13 C 11 -0.000483( 12) 10 -0.007071( 26) 5 -0.002872( 39) 0 14 H 11 0.000085( 13) 10 0.000502( 27) 5 -0.000733( 40) 0 15 H 13 -0.000110( 14) 11 0.000327( 28) 10 -0.000281( 41) 0 16 H 13 -0.000079( 15) 11 -0.000329( 29) 10 -0.000538( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016604748 RMS 0.003549182 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 43 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38382 B2 0.01034 0.38751 B3 0.00492 0.00276 0.50988 B4 0.00415 0.00132 0.05209 0.58971 B5 -0.00025 0.00301 -0.00022 -0.00121 0.40285 B6 0.00000 -0.00203 0.00064 0.01083 0.00224 B7 0.00068 -0.00118 0.00844 0.00738 -0.00095 B8 -0.00196 0.00263 -0.00188 -0.00452 -0.00377 B9 0.00709 -0.00428 -0.03162 0.05900 0.00576 B10 0.00011 0.00213 -0.01458 -0.00378 0.00035 B11 -0.00076 0.00316 -0.00528 -0.00025 0.00096 B12 -0.00363 0.00115 -0.03850 -0.02114 0.00004 B13 -0.00033 -0.00132 0.00227 0.00206 -0.00086 B14 0.00398 -0.00154 -0.00589 0.00209 0.00070 B15 -0.00751 0.00596 0.00288 0.00204 -0.00133 A1 0.00336 0.02079 -0.02261 -0.03188 -0.00161 A2 -0.01292 0.01601 0.01514 -0.01577 0.00316 A3 0.02006 -0.01165 0.07317 0.17697 -0.00220 A4 -0.00120 0.00220 0.00031 0.03187 0.00232 A5 0.00145 0.00006 0.01193 0.03322 -0.02011 A6 -0.00093 0.00423 0.04088 -0.03815 -0.00451 A7 -0.00239 0.01958 -0.03195 -0.08714 -0.02870 A8 0.03392 -0.03589 -0.03657 0.38819 0.05695 A9 0.01675 -0.00492 -0.12552 0.14911 0.01541 A10 0.00130 -0.00033 0.00762 -0.00773 -0.00007 A11 0.00370 -0.00080 -0.07547 0.01017 0.00778 A12 0.00113 -0.00098 -0.00083 0.00251 0.00068 A13 0.00251 -0.00261 0.01556 -0.00667 0.00018 A14 -0.00252 0.00245 0.00261 -0.00083 -0.00085 D1 0.00655 0.00072 0.01241 -0.01379 0.00190 D2 -0.00841 0.00236 0.00032 -0.04660 -0.00491 D3 -0.00087 0.00132 -0.00979 0.01729 0.01496 D4 0.00025 0.00105 0.00557 -0.00656 -0.00692 D5 -0.00038 0.00037 -0.00316 0.01093 0.00146 D6 0.00308 -0.00121 0.00517 -0.01323 -0.00063 D7 0.00476 -0.00518 0.02428 0.11824 -0.00312 D8 -0.00421 -0.00036 0.06974 -0.09059 -0.00905 D9 -0.00066 0.00100 -0.00201 -0.00256 -0.00271 D10 0.01348 -0.00860 -0.03321 0.01446 0.01029 D11 0.00103 -0.00168 0.00221 -0.00157 -0.00042 D12 0.00246 -0.00254 0.02700 0.02523 0.00164 D13 0.00190 -0.00143 0.00706 -0.03737 -0.00208 B6 B7 B8 B9 B10 B6 0.39197 B7 0.00094 0.38798 B8 0.00125 -0.00465 0.13392 B9 0.00105 0.00526 -0.04387 0.22226 B10 0.00396 0.00038 -0.01143 0.06837 0.59685 B11 0.00016 0.00047 0.00807 -0.00227 0.00422 B12 -0.00133 0.00086 -0.00186 -0.03329 0.04568 B13 -0.00024 -0.00131 -0.00565 0.00775 0.00779 B14 0.00080 0.00056 0.00003 0.00356 0.00533 B15 -0.00075 0.00026 0.00291 -0.00151 -0.00017 A1 -0.00167 0.00160 -0.00526 -0.00528 -0.01085 A2 -0.00257 0.00752 -0.00428 -0.00503 -0.00425 A3 0.01191 -0.01964 0.01637 0.07810 0.01381 A4 -0.01944 0.00457 -0.00349 -0.00881 -0.01010 A5 0.00297 -0.00174 -0.00275 -0.00821 -0.00864 A6 0.00136 0.00126 0.00077 -0.00260 -0.00033 A7 0.01623 -0.00041 0.87164 -0.12783 -0.07949 A8 -0.01182 0.00462 -0.76870 0.59727 0.23156 A9 0.00950 -0.00058 0.10592 0.49825 0.26483 A10 0.00060 0.00131 0.00098 0.04091 -0.03005 A11 0.00255 0.00140 0.01359 0.08449 0.21534 A12 0.00008 0.00065 -0.00150 0.00239 0.04250 A13 -0.00015 0.00088 -0.00333 -0.00676 -0.01109 A14 0.00011 -0.00106 -0.00401 -0.00553 -0.00288 D1 0.00167 0.00023 0.00009 -0.00728 0.02661 D2 -0.00024 -0.00168 -0.00220 0.01208 -0.01305 D3 0.00891 0.00052 0.00764 -0.04321 0.00835 D4 -0.00928 -0.00156 -0.00495 0.02615 0.00176 D5 -0.00088 0.00583 0.00034 -0.00074 0.00035 D6 0.00034 0.00410 -0.02619 0.01163 0.04835 D7 0.00444 -0.00246 0.07498 0.21488 -0.04597 D8 -0.00106 -0.00015 0.00223 -0.01788 -0.09421 D9 0.00015 -0.00114 -0.00181 -0.00320 0.03294 D10 0.00071 0.00121 0.06439 0.19409 0.11293 D11 0.00008 0.00073 0.00748 -0.00835 0.00003 D12 0.00112 0.00140 -0.00169 -0.00557 -0.01458 D13 -0.00176 -0.00006 -0.00081 0.01757 -0.03195 B11 B12 B13 B14 B15 B11 0.39708 B12 -0.00299 0.51699 B13 0.00043 0.00733 0.38678 B14 -0.00143 0.00079 0.00213 0.39057 B15 0.00200 0.00428 -0.00066 0.00840 0.38188 A1 -0.00102 0.02171 -0.00059 -0.00084 0.00164 A2 -0.00156 0.00699 -0.00013 -0.00227 0.00651 A3 -0.00184 -0.08437 0.00454 0.00419 0.00770 A4 0.00137 0.00415 -0.00147 -0.00037 0.00012 A5 -0.00086 0.00478 0.00015 -0.00075 0.00063 A6 0.00011 -0.00031 -0.00015 -0.00070 0.00137 A7 0.03747 -0.02637 0.00732 0.01297 -0.02329 A8 -0.01939 -0.12892 -0.00364 0.00954 0.04020 A9 0.02665 -0.08782 -0.00207 0.03126 0.00112 A10 -0.01379 0.00853 -0.00187 0.00081 -0.00194 A11 -0.00172 0.02881 -0.02163 0.01850 -0.01101 A12 0.00361 -0.04045 0.00207 0.00096 -0.00357 A13 -0.00216 0.04505 -0.00124 0.00035 -0.01362 A14 0.00284 0.04448 0.00423 -0.01727 -0.00017 D1 -0.00281 0.02524 0.00147 0.00063 -0.00205 D2 0.00051 0.03697 -0.00070 0.00089 -0.00538 D3 0.00019 -0.00729 -0.00114 -0.00045 -0.00043 D4 0.00250 0.00294 -0.00127 0.00108 0.00005 D5 0.00210 -0.00151 -0.00052 0.00023 0.00071 D6 -0.04417 0.02037 0.00178 0.00203 0.00259 D7 0.05735 -0.05702 0.00068 0.00977 -0.00196 D8 -0.01819 0.08465 -0.00814 -0.00349 -0.00028 D9 0.00121 -0.00379 0.00315 0.00046 0.00028 D10 0.01647 0.02397 0.00589 0.01027 0.00833 D11 -0.00208 -0.00845 -0.00532 0.00018 -0.00072 D12 -0.00513 -0.00627 0.00252 0.00699 0.01210 D13 0.00038 0.00680 -0.00261 -0.01307 -0.00774 A1 A2 A3 A4 A5 A1 0.26023 A2 0.11670 0.28457 A3 -0.07187 -0.02350 0.79247 A4 0.00025 0.00072 -0.03639 0.26603 A5 -0.00401 -0.00436 0.02225 0.09233 0.26332 A6 0.00478 0.02326 0.13784 -0.02194 0.00617 A7 -0.01621 -0.02284 0.05649 0.00528 0.00286 A8 -0.09013 -0.02647 0.71073 -0.03210 -0.03402 A9 -0.08064 -0.05747 0.50742 -0.03770 -0.05068 A10 -0.00433 -0.00379 0.01177 -0.00512 0.00165 A11 -0.01573 0.00711 0.13313 -0.01594 -0.01562 A12 -0.00008 0.00107 0.00519 -0.00163 -0.00007 A13 -0.00137 -0.00277 -0.01779 0.00076 0.00068 A14 -0.00003 0.00049 0.00715 -0.00060 -0.00040 D1 -0.02741 -0.05798 -0.07505 -0.00545 -0.00144 D2 0.03892 -0.03083 -0.14038 0.00051 0.00099 D3 0.00393 0.00346 -0.01297 -0.01254 -0.05089 D4 -0.00598 -0.00219 0.00473 0.04881 0.01820 D5 0.00470 -0.01075 -0.02981 -0.00469 0.00404 D6 0.00076 -0.00062 -0.00947 0.00091 0.00524 D7 -0.03768 -0.06077 0.22858 -0.03634 -0.00194 D8 0.02321 -0.04059 -0.31158 0.01144 0.00636 D9 -0.00102 -0.00126 0.00576 0.00006 0.00066 D10 -0.03036 -0.04526 0.05783 -0.02092 -0.02237 D11 0.00040 0.00117 -0.00016 0.00116 0.00034 D12 -0.00466 0.00009 0.00592 -0.00341 -0.00234 D13 0.00643 -0.00283 -0.06442 0.00591 0.00483 A6 A7 A8 A9 A10 A6 0.29829 A7 0.00157 9.32049 A8 -0.00690 -8.71851 11.28092 A9 -0.00891 0.50615 2.16204 3.21443 A10 -0.00115 -0.04272 0.08763 0.08500 0.19638 A11 -0.00491 0.11459 0.38090 0.75987 0.01302 A12 0.00024 -0.00760 0.01306 -0.00163 -0.00553 A13 0.00078 0.00392 -0.06534 -0.09452 -0.00149 A14 -0.00060 -0.02657 -0.01419 -0.03317 -0.00225 D1 -0.00083 -0.01373 -0.09777 -0.01474 0.00107 D2 0.00131 -0.00067 -0.14495 -0.02438 -0.00288 D3 -0.00889 0.02086 0.00403 -0.03056 -0.00780 D4 -0.00457 -0.01717 -0.00203 0.04128 -0.00651 D5 -0.02723 0.00323 0.00018 0.00419 0.00050 D6 -0.00096 -0.11372 0.11090 -0.09976 0.06616 D7 -0.00122 0.46130 0.82838 1.31996 -0.03055 D8 0.00474 0.23374 -0.52046 -0.29361 0.04132 D9 0.00006 -0.11633 0.16794 0.00479 -0.00478 D10 -0.00200 0.34084 0.88983 1.32843 0.00820 D11 -0.00021 -0.02640 0.01773 -0.01343 -0.02663 D12 0.00053 -0.03146 0.00963 -0.11043 0.00163 D13 0.00138 0.03860 -0.01897 -0.01574 0.00070 A11 A12 A13 A14 D1 A11 0.79262 A12 0.14355 0.29836 A13 -0.01228 0.00570 0.26254 A14 -0.01434 -0.02225 0.09018 0.26320 D1 0.00382 0.00009 -0.00154 0.00070 0.15939 D2 -0.06484 -0.00259 0.00341 -0.00215 0.10330 D3 -0.00720 -0.00140 0.00211 0.00270 -0.00096 D4 0.01026 0.00028 -0.00263 -0.00227 0.00213 D5 -0.00026 0.00036 -0.00013 -0.00072 0.01729 D6 0.04123 -0.00735 0.01234 0.00221 -0.00195 D7 0.00908 0.00666 -0.03347 -0.04007 -0.00890 D8 -0.28652 -0.03123 0.03230 -0.04184 0.04325 D9 0.00479 0.01802 0.00032 0.00064 -0.00035 D10 0.18657 -0.03001 -0.01916 -0.05445 0.00666 D11 0.02865 0.02708 -0.00392 0.00452 -0.00075 D12 -0.08482 0.00561 -0.02191 -0.05110 0.00264 D13 -0.04474 0.00696 0.05552 0.01378 -0.00547 D2 D3 D4 D5 D6 D2 0.23006 D3 -0.00169 0.15184 D4 -0.00385 -0.03145 0.13670 D5 0.03668 -0.01986 -0.01525 0.09906 D6 0.00182 0.00011 -0.00331 0.00007 0.88873 D7 0.12184 -0.10356 -0.04686 -0.00223 -0.89482 D8 0.19678 -0.00452 0.00022 -0.00357 0.25752 D9 -0.00073 0.00058 -0.00417 -0.00094 0.22591 D10 0.04985 -0.01360 0.01541 0.00000 0.00552 D11 0.00052 -0.00011 -0.00034 -0.00176 0.00269 D12 -0.00308 0.00026 0.00187 0.00019 -0.00697 D13 0.02159 0.00136 -0.00456 -0.00101 0.00607 D7 D8 D9 D10 D11 D7 2.05836 D8 0.05854 0.97479 D9 -0.20336 -0.13888 0.26564 D10 0.75282 0.31018 0.02489 1.10899 D11 -0.00359 0.00119 0.00320 -0.06294 0.09910 D12 0.00708 0.03958 -0.00350 0.00040 -0.01598 D13 0.05479 0.15497 0.00247 0.16171 -0.01855 D12 D13 D12 0.14489 D13 -0.04531 0.17479 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 148.02340 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04855 -0.00001 0.00001 -0.00004 -0.00003 2.04853 B2 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 B3 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 B4 2.48879 -0.00001 0.00000 -0.00001 -0.00001 2.48877 B5 2.02394 -0.00004 -0.00001 -0.00006 -0.00007 2.02386 B6 2.02993 -0.00001 0.00001 -0.00003 -0.00002 2.02991 B7 2.03319 0.00000 0.00000 0.00000 0.00000 2.03319 B8 6.01987 -0.00001 -0.00002 -0.00002 -0.00004 6.01983 B9 5.17647 0.00000 -0.00001 0.00000 -0.00001 5.17646 B10 2.48878 -0.00001 0.00000 -0.00002 -0.00002 2.48876 B11 2.02430 0.00000 0.00000 0.00000 0.00000 2.02429 B12 2.84321 0.00000 0.00000 0.00000 0.00000 2.84322 B13 2.03319 0.00000 0.00000 0.00000 0.00000 2.03319 B14 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 B15 2.04799 -0.00002 0.00001 -0.00004 -0.00003 2.04795 A1 1.88627 0.00000 0.00000 0.00001 0.00001 1.88628 A2 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A3 2.14558 0.00000 0.00000 0.00001 0.00000 2.14558 A4 2.12818 0.00000 0.00000 -0.00001 -0.00001 2.12817 A5 2.13048 0.00000 0.00000 0.00001 0.00001 2.13049 A6 2.03645 0.00000 0.00000 0.00000 0.00000 2.03645 A7 1.86739 -0.00001 0.00000 0.00000 0.00000 1.86739 A8 1.53534 0.00001 0.00000 0.00000 0.00000 1.53534 A9 1.53528 0.00001 0.00000 0.00000 0.00001 1.53529 A10 1.35789 0.00001 0.00000 0.00001 0.00002 1.35791 A11 2.14569 0.00001 0.00000 0.00001 0.00001 2.14570 A12 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A13 1.94064 0.00000 0.00000 0.00001 0.00001 1.94065 A14 1.93339 0.00000 0.00000 -0.00001 -0.00001 1.93339 D1 2.12997 0.00001 0.00000 0.00003 0.00003 2.13000 D2 0.66971 0.00000 0.00000 -0.00002 -0.00002 0.66970 D3 -0.13763 -0.00001 0.00000 -0.00001 -0.00001 -0.13764 D4 3.00976 0.00000 0.00000 0.00001 0.00001 3.00977 D5 2.99907 0.00000 0.00000 -0.00001 -0.00001 2.99906 D6 1.14689 0.00001 0.00000 0.00001 0.00001 1.14690 D7 1.15846 0.00000 0.00000 0.00000 0.00000 1.15847 D8 -0.96660 0.00001 0.00000 0.00001 0.00000 -0.96660 D9 1.18558 0.00000 0.00000 -0.00001 -0.00001 1.18557 D10 1.15843 0.00000 0.00000 0.00000 0.00000 1.15843 D11 -1.83626 0.00001 0.00000 0.00002 0.00002 -1.83624 D12 -3.51558 -0.00001 0.00000 -0.00001 -0.00001 -3.51559 D13 0.66974 0.00000 0.00000 0.00001 0.00001 0.66976 Item Value Threshold Pt 43 Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000074 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in energy=-2.137256D-09 Optimization completed. -- Optimized point # 43 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.084 -DE/DX = -0.0003 ! ! B2 1.0835 -DE/DX = 0.0001 ! ! B3 1.5046 -DE/DX = -0.0005 ! ! B4 1.317 -DE/DX = -0.0011 ! ! B5 1.071 -DE/DX = -0.0002 ! ! B6 1.0742 -DE/DX = 0.0002 ! ! B7 1.0759 -DE/DX = 0.0001 ! ! B8 3.1856 -DE/DX = 0.0018 ! ! B9 2.7393 -DE/DX = 0.0166 ! ! B10 1.317 -DE/DX = -0.0011 ! ! B11 1.0712 -DE/DX = -0.0004 ! ! B12 1.5046 -DE/DX = -0.0005 ! ! B13 1.0759 -DE/DX = 0.0001 ! ! B14 1.0838 -DE/DX = -0.0001 ! ! B15 1.0837 -DE/DX = -0.0001 ! ! A1 108.0757 -DE/DX = -0.0004 ! ! A2 110.7744 -DE/DX = -0.0006 ! ! A3 122.9328 -DE/DX = -0.0075 ! ! A4 121.9351 -DE/DX = 0.0008 ! ! A5 122.0679 -DE/DX = -0.0011 ! ! A6 116.6799 -DE/DX = -0.0004 ! ! A7 106.9935 -DE/DX = -0.0051 ! ! A8 87.9688 -DE/DX = 0.0038 ! ! A9 87.9656 -DE/DX = 0.002 ! ! A10 77.8023 -DE/DX = 0.0017 ! ! A11 122.9394 -DE/DX = -0.0071 ! ! A12 119.8811 -DE/DX = 0.0005 ! ! A13 111.1909 -DE/DX = 0.0003 ! ! A14 110.7749 -DE/DX = -0.0003 ! ! D1 122.0401 -DE/DX = 0.0001 ! ! D2 38.3708 -DE/DX = -0.0008 ! ! D3 -7.8864 -DE/DX = -0.0014 ! ! D4 172.4473 -DE/DX = 0.0033 ! ! D5 171.8332 -DE/DX = 0.0008 ! ! D6 65.7126 -DE/DX = -0.0017 ! ! D7 66.3752 -DE/DX = -0.0038 ! ! D8 -55.382 -DE/DX = 0.0071 ! ! D9 67.9282 -DE/DX = 0.0005 ! ! D10 66.3731 -DE/DX = -0.0029 ! ! D11 -105.2086 -DE/DX = -0.0007 ! ! D12 -201.4286 -DE/DX = -0.0003 ! ! D13 38.3742 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.73834 NET REACTION COORDINATE UP TO THIS POINT = 4.29583 # OF POINTS ALONG THE PATH = 43 # 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 H 1 1.083037( 1) 3 3 H 1 1.084009( 2) 2 108.059( 16) 4 4 C 1 1.504869( 3) 3 110.737( 17) 2 121.946( 30) 0 5 5 C 4 1.316894( 4) 1 123.003( 18) 3 38.092( 31) 0 6 6 H 5 1.072456( 5) 4 121.919( 19) 1 -7.511( 32) 0 7 7 H 5 1.073138( 6) 4 122.069( 20) 1 172.749( 33) 0 8 8 H 4 1.075636( 7) 1 116.657( 21) 5 172.143( 34) 0 9 9 H 5 3.208493( 8) 4 106.530( 22) 1 65.713( 35) 0 10 10 C 5 2.757258( 9) 4 87.686( 23) 1 66.398( 36) 0 11 11 C 10 1.316897( 10) 5 87.686( 24) 4 -55.332( 37) 0 12 12 H 10 1.071454( 11) 5 77.662( 25) 4 68.077( 38) 0 13 13 C 11 1.504873( 12) 10 122.997( 26) 5 66.399( 39) 0 14 14 H 11 1.075650( 13) 10 119.879( 27) 5 -105.503( 40) 0 15 15 H 13 1.084304( 14) 11 111.133( 28) 10 -201.784( 41) 0 16 16 H 13 1.082611( 15) 11 110.745( 29) 10 38.102( 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 1 0 0.000000 0.000000 1.083037 3 1 0 1.030610 0.000000 -0.336033 4 6 0 -0.737439 1.194222 -0.542814 5 6 0 -0.545809 1.664092 -1.758013 6 1 0 0.234987 1.293170 -2.392786 7 1 0 -1.157901 2.442894 -2.170852 8 1 0 -1.536823 1.583775 0.062353 9 1 0 -1.572041 -0.601363 -3.785077 10 6 0 -1.630211 -0.683035 -2.715896 11 6 0 -0.721356 -1.327127 -2.013511 12 1 0 -2.474702 -0.212436 -2.253960 13 6 0 -0.693155 -1.322186 -0.508910 14 1 0 0.118513 -1.779544 -2.510464 15 1 0 -0.144063 -2.174908 -0.125401 16 1 0 -1.697411 -1.361163 -0.106422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083037 0.000000 3 H 1.084009 1.753829 0.000000 4 C 1.504869 2.147877 2.143578 0.000000 5 C 2.481476 3.337466 2.697467 1.316894 0.000000 6 H 2.730006 3.716027 2.556470 2.092319 1.072456 7 H 3.467140 4.230397 3.758174 2.094391 1.073138 8 H 2.207727 2.431453 3.042822 1.075636 2.074197 9 H 4.142434 5.150872 4.362492 3.799072 3.208493 10 C 3.240404 4.189990 3.634592 3.007228 2.757258 11 C 2.517111 3.445320 2.764884 2.918973 3.007239 12 H 3.354044 4.159907 4.001348 2.815099 2.736411 13 C 1.577222 2.182415 2.179318 2.517026 3.240344 14 H 3.079489 4.011742 2.954124 3.667095 3.586940 15 H 2.183278 2.492248 2.480816 3.446355 4.191032 16 H 2.178370 2.479674 3.057382 2.764412 3.634021 6 7 8 9 10 6 H 0.000000 7 H 1.819686 0.000000 8 H 3.041623 2.422575 0.000000 9 H 2.965313 3.470553 4.424792 0.000000 10 C 2.736558 3.208049 3.586895 1.073872 0.000000 11 C 2.815030 3.798471 3.667090 2.094956 1.316897 12 H 3.102988 2.965071 3.077547 1.819445 1.071454 13 C 3.354180 4.141722 3.079404 3.467750 2.481406 14 H 3.077171 4.424200 4.546586 2.422957 2.074264 15 H 4.160803 5.151294 4.012821 4.231831 3.338411 16 H 4.000888 4.361627 2.954139 3.758392 2.696984 11 12 13 14 15 11 C 0.000000 12 H 2.091548 0.000000 13 C 1.504873 2.729589 0.000000 14 H 1.075650 3.040787 2.207759 0.000000 15 H 2.148711 3.716710 1.084304 2.431828 0.000000 16 H 2.142622 2.556496 1.082611 3.041716 1.753691 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.0587 H2-C1-C4=111.1435 H3-C1-C4=110.7371 C1-C4-C5=123.0035 C4-C5-H6=121.9189 C4-C5-H7=122.0686 H6-C5-H7=116.012 C1-C4-H8=116.6567 C5-C4-H8=119.8738 C4-C5-H9=106.53 H6-C5-H9= 67.3385 H7-C5-H9= 94.9875 C4-C5-C10= 87.6856 H6-C5-C10= 77.6603 H7-C5-C10=105.0585 H9-C5-C10= 18.8566 C5-C10-C11= 87.6861 C5-C10-H12= 77.6619 C11-C10-H12=121.9263 C10-C11-C13=122.997 C10-C11-H14=119.8789 C13-C11-H14=116.6582 C11-C13-H15=111.1331 C11-C13-H16=110.7448 H15-C13-H16=108.0557 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 0.759919 1.217135 0.210972 2 1 0 1.232282 2.108169 -0.183873 3 1 0 0.816960 1.257808 1.292715 4 6 0 1.425925 -0.027162 -0.311325 5 6 0 1.346287 -1.192540 0.296754 6 1 0 0.898041 -1.297230 1.265401 7 1 0 1.729036 -2.092777 -0.144496 8 1 0 1.873943 0.038547 -1.287006 9 1 0 -1.729440 -2.093221 0.144768 10 6 0 -1.346314 -1.192452 -0.296854 11 6 0 -1.425887 -0.027068 0.311231 12 1 0 -0.898524 -1.297199 -1.264596 13 6 0 -0.759753 1.217109 -0.211196 14 1 0 -1.873900 0.038757 1.286923 15 1 0 -1.232636 2.109161 0.184203 16 1 0 -0.816822 1.257850 -1.291534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6108019 3.5882844 2.3036023 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 228.6939117731 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) = -231.677058689 A.U. after 13 cycles Convg = 0.1845D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000304823 -0.000254228 -0.002652230 2 1 0.000208741 -0.000052882 0.000458701 3 1 -0.000328853 -0.000009423 -0.000241515 4 6 0.000926793 0.002315288 0.001805965 5 6 0.004841018 0.010275205 0.005556998 6 1 -0.000492180 0.001212060 0.000753195 7 1 0.000296777 0.001937518 0.000738632 8 1 0.000078427 0.000239521 0.000500834 9 1 -0.000454579 -0.001768305 -0.000573100 10 6 -0.003532207 -0.011665320 -0.004503120 11 6 -0.000477717 -0.002970578 -0.000740196 12 1 -0.000167453 -0.000764481 -0.000614930 13 6 -0.000194218 0.001485259 -0.000644892 14 1 0.000102454 -0.000535300 0.000035792 15 1 -0.000353707 0.000298338 -0.000001815 16 1 -0.000758121 0.000257326 0.000121680 ------------------------------------------------------------------- Cartesian Forces: Max 0.011665320 RMS 0.002779716 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000459( 1) 3 H 1 -0.000238( 2) 2 -0.000427( 16) 4 C 1 -0.000537( 3) 3 -0.000598( 17) 2 0.000103( 30) 0 5 C 4 -0.001090( 4) 1 -0.007502( 18) 3 -0.000834( 31) 0 6 H 5 -0.001223( 5) 4 0.000746( 19) 1 -0.001383( 32) 0 7 H 5 0.000953( 6) 4 -0.001084( 20) 1 0.003071( 33) 0 8 H 4 0.000310( 7) 1 -0.000383( 21) 5 0.000776( 34) 0 9 H 5 0.001756( 8) 4 -0.004224( 22) 1 -0.001773( 35) 0 10 C 5 0.016149( 9) 4 0.003528( 23) 1 -0.003193( 36) 0 11 C 10 -0.001100( 10) 5 0.002480( 24) 4 0.007273( 37) 0 12 H 10 -0.000469( 11) 5 0.001720( 25) 4 0.000437( 38) 0 13 C 11 -0.000543( 12) 10 -0.007109( 26) 5 -0.002565( 39) 0 14 H 11 0.000289( 13) 10 0.000487( 27) 5 -0.000700( 40) 0 15 H 13 -0.000414( 14) 11 0.000312( 28) 10 -0.000265( 41) 0 16 H 13 0.000739( 15) 11 -0.000336( 29) 10 -0.000549( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016149388 RMS 0.003471819 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 44 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38382 B2 0.01034 0.38751 B3 0.00492 0.00276 0.50988 B4 0.00415 0.00132 0.05209 0.58971 B5 -0.00025 0.00301 -0.00022 -0.00121 0.40285 B6 0.00000 -0.00203 0.00064 0.01083 0.00224 B7 0.00068 -0.00118 0.00844 0.00738 -0.00095 B8 -0.00196 0.00263 -0.00188 -0.00452 -0.00377 B9 0.00709 -0.00428 -0.03162 0.05900 0.00576 B10 0.00011 0.00213 -0.01458 -0.00378 0.00035 B11 -0.00076 0.00316 -0.00528 -0.00025 0.00096 B12 -0.00363 0.00115 -0.03850 -0.02114 0.00004 B13 -0.00033 -0.00132 0.00227 0.00206 -0.00086 B14 0.00398 -0.00154 -0.00589 0.00209 0.00070 B15 -0.00751 0.00596 0.00288 0.00204 -0.00133 A1 0.00336 0.02079 -0.02261 -0.03188 -0.00161 A2 -0.01292 0.01601 0.01514 -0.01577 0.00316 A3 0.02006 -0.01165 0.07317 0.17697 -0.00220 A4 -0.00120 0.00220 0.00031 0.03187 0.00232 A5 0.00145 0.00006 0.01193 0.03322 -0.02011 A6 -0.00093 0.00423 0.04088 -0.03815 -0.00451 A7 -0.00239 0.01958 -0.03195 -0.08714 -0.02870 A8 0.03392 -0.03589 -0.03657 0.38819 0.05695 A9 0.01675 -0.00492 -0.12552 0.14911 0.01541 A10 0.00130 -0.00033 0.00762 -0.00773 -0.00007 A11 0.00370 -0.00080 -0.07547 0.01017 0.00778 A12 0.00113 -0.00098 -0.00083 0.00251 0.00068 A13 0.00251 -0.00261 0.01556 -0.00667 0.00018 A14 -0.00252 0.00245 0.00261 -0.00083 -0.00085 D1 0.00655 0.00072 0.01241 -0.01379 0.00190 D2 -0.00841 0.00236 0.00032 -0.04660 -0.00491 D3 -0.00087 0.00132 -0.00979 0.01729 0.01496 D4 0.00025 0.00105 0.00557 -0.00656 -0.00692 D5 -0.00038 0.00037 -0.00316 0.01093 0.00146 D6 0.00308 -0.00121 0.00517 -0.01323 -0.00063 D7 0.00476 -0.00518 0.02428 0.11824 -0.00312 D8 -0.00421 -0.00036 0.06974 -0.09059 -0.00905 D9 -0.00066 0.00100 -0.00201 -0.00256 -0.00271 D10 0.01348 -0.00860 -0.03321 0.01446 0.01029 D11 0.00103 -0.00168 0.00221 -0.00157 -0.00042 D12 0.00246 -0.00254 0.02700 0.02523 0.00164 D13 0.00190 -0.00143 0.00706 -0.03737 -0.00208 B6 B7 B8 B9 B10 B6 0.39197 B7 0.00094 0.38798 B8 0.00125 -0.00465 0.13392 B9 0.00105 0.00526 -0.04387 0.22226 B10 0.00396 0.00038 -0.01143 0.06837 0.59685 B11 0.00016 0.00047 0.00807 -0.00227 0.00422 B12 -0.00133 0.00086 -0.00186 -0.03329 0.04568 B13 -0.00024 -0.00131 -0.00565 0.00775 0.00779 B14 0.00080 0.00056 0.00003 0.00356 0.00533 B15 -0.00075 0.00026 0.00291 -0.00151 -0.00017 A1 -0.00167 0.00160 -0.00526 -0.00528 -0.01085 A2 -0.00257 0.00752 -0.00428 -0.00503 -0.00425 A3 0.01191 -0.01964 0.01637 0.07810 0.01381 A4 -0.01944 0.00457 -0.00349 -0.00881 -0.01010 A5 0.00297 -0.00174 -0.00275 -0.00821 -0.00864 A6 0.00136 0.00126 0.00077 -0.00260 -0.00033 A7 0.01623 -0.00041 0.87164 -0.12783 -0.07949 A8 -0.01182 0.00462 -0.76870 0.59727 0.23156 A9 0.00950 -0.00058 0.10592 0.49825 0.26483 A10 0.00060 0.00131 0.00098 0.04091 -0.03005 A11 0.00255 0.00140 0.01359 0.08449 0.21534 A12 0.00008 0.00065 -0.00150 0.00239 0.04250 A13 -0.00015 0.00088 -0.00333 -0.00676 -0.01109 A14 0.00011 -0.00106 -0.00401 -0.00553 -0.00288 D1 0.00167 0.00023 0.00009 -0.00728 0.02661 D2 -0.00024 -0.00168 -0.00220 0.01208 -0.01305 D3 0.00891 0.00052 0.00764 -0.04321 0.00835 D4 -0.00928 -0.00156 -0.00495 0.02615 0.00176 D5 -0.00088 0.00583 0.00034 -0.00074 0.00035 D6 0.00034 0.00410 -0.02619 0.01163 0.04835 D7 0.00444 -0.00246 0.07498 0.21488 -0.04597 D8 -0.00106 -0.00015 0.00223 -0.01788 -0.09421 D9 0.00015 -0.00114 -0.00181 -0.00320 0.03294 D10 0.00071 0.00121 0.06439 0.19409 0.11293 D11 0.00008 0.00073 0.00748 -0.00835 0.00003 D12 0.00112 0.00140 -0.00169 -0.00557 -0.01458 D13 -0.00176 -0.00006 -0.00081 0.01757 -0.03195 B11 B12 B13 B14 B15 B11 0.39708 B12 -0.00299 0.51699 B13 0.00043 0.00733 0.38678 B14 -0.00143 0.00079 0.00213 0.39057 B15 0.00200 0.00428 -0.00066 0.00840 0.38188 A1 -0.00102 0.02171 -0.00059 -0.00084 0.00164 A2 -0.00156 0.00699 -0.00013 -0.00227 0.00651 A3 -0.00184 -0.08437 0.00454 0.00419 0.00770 A4 0.00137 0.00415 -0.00147 -0.00037 0.00012 A5 -0.00086 0.00478 0.00015 -0.00075 0.00063 A6 0.00011 -0.00031 -0.00015 -0.00070 0.00137 A7 0.03747 -0.02637 0.00732 0.01297 -0.02329 A8 -0.01939 -0.12892 -0.00364 0.00954 0.04020 A9 0.02665 -0.08782 -0.00207 0.03126 0.00112 A10 -0.01379 0.00853 -0.00187 0.00081 -0.00194 A11 -0.00172 0.02881 -0.02163 0.01850 -0.01101 A12 0.00361 -0.04045 0.00207 0.00096 -0.00357 A13 -0.00216 0.04505 -0.00124 0.00035 -0.01362 A14 0.00284 0.04448 0.00423 -0.01727 -0.00017 D1 -0.00281 0.02524 0.00147 0.00063 -0.00205 D2 0.00051 0.03697 -0.00070 0.00089 -0.00538 D3 0.00019 -0.00729 -0.00114 -0.00045 -0.00043 D4 0.00250 0.00294 -0.00127 0.00108 0.00005 D5 0.00210 -0.00151 -0.00052 0.00023 0.00071 D6 -0.04417 0.02037 0.00178 0.00203 0.00259 D7 0.05735 -0.05702 0.00068 0.00977 -0.00196 D8 -0.01819 0.08465 -0.00814 -0.00349 -0.00028 D9 0.00121 -0.00379 0.00315 0.00046 0.00028 D10 0.01647 0.02397 0.00589 0.01027 0.00833 D11 -0.00208 -0.00845 -0.00532 0.00018 -0.00072 D12 -0.00513 -0.00627 0.00252 0.00699 0.01210 D13 0.00038 0.00680 -0.00261 -0.01307 -0.00774 A1 A2 A3 A4 A5 A1 0.26023 A2 0.11670 0.28457 A3 -0.07187 -0.02350 0.79247 A4 0.00025 0.00072 -0.03639 0.26603 A5 -0.00401 -0.00436 0.02225 0.09233 0.26332 A6 0.00478 0.02326 0.13784 -0.02194 0.00617 A7 -0.01621 -0.02284 0.05649 0.00528 0.00286 A8 -0.09013 -0.02647 0.71073 -0.03210 -0.03402 A9 -0.08064 -0.05747 0.50742 -0.03770 -0.05068 A10 -0.00433 -0.00379 0.01177 -0.00512 0.00165 A11 -0.01573 0.00711 0.13313 -0.01594 -0.01562 A12 -0.00008 0.00107 0.00519 -0.00163 -0.00007 A13 -0.00137 -0.00277 -0.01779 0.00076 0.00068 A14 -0.00003 0.00049 0.00715 -0.00060 -0.00040 D1 -0.02741 -0.05798 -0.07505 -0.00545 -0.00144 D2 0.03892 -0.03083 -0.14038 0.00051 0.00099 D3 0.00393 0.00346 -0.01297 -0.01254 -0.05089 D4 -0.00598 -0.00219 0.00473 0.04881 0.01820 D5 0.00470 -0.01075 -0.02981 -0.00469 0.00404 D6 0.00076 -0.00062 -0.00947 0.00091 0.00524 D7 -0.03768 -0.06077 0.22858 -0.03634 -0.00194 D8 0.02321 -0.04059 -0.31158 0.01144 0.00636 D9 -0.00102 -0.00126 0.00576 0.00006 0.00066 D10 -0.03036 -0.04526 0.05783 -0.02092 -0.02237 D11 0.00040 0.00117 -0.00016 0.00116 0.00034 D12 -0.00466 0.00009 0.00592 -0.00341 -0.00234 D13 0.00643 -0.00283 -0.06442 0.00591 0.00483 A6 A7 A8 A9 A10 A6 0.29829 A7 0.00157 9.32049 A8 -0.00690 -8.71851 11.28092 A9 -0.00891 0.50615 2.16204 3.21443 A10 -0.00115 -0.04272 0.08763 0.08500 0.19638 A11 -0.00491 0.11459 0.38090 0.75987 0.01302 A12 0.00024 -0.00760 0.01306 -0.00163 -0.00553 A13 0.00078 0.00392 -0.06534 -0.09452 -0.00149 A14 -0.00060 -0.02657 -0.01419 -0.03317 -0.00225 D1 -0.00083 -0.01373 -0.09777 -0.01474 0.00107 D2 0.00131 -0.00067 -0.14495 -0.02438 -0.00288 D3 -0.00889 0.02086 0.00403 -0.03056 -0.00780 D4 -0.00457 -0.01717 -0.00203 0.04128 -0.00651 D5 -0.02723 0.00323 0.00018 0.00419 0.00050 D6 -0.00096 -0.11372 0.11090 -0.09976 0.06616 D7 -0.00122 0.46130 0.82838 1.31996 -0.03055 D8 0.00474 0.23374 -0.52046 -0.29361 0.04132 D9 0.00006 -0.11633 0.16794 0.00479 -0.00478 D10 -0.00200 0.34084 0.88983 1.32843 0.00820 D11 -0.00021 -0.02640 0.01773 -0.01343 -0.02663 D12 0.00053 -0.03146 0.00963 -0.11043 0.00163 D13 0.00138 0.03860 -0.01897 -0.01574 0.00070 A11 A12 A13 A14 D1 A11 0.79262 A12 0.14355 0.29836 A13 -0.01228 0.00570 0.26254 A14 -0.01434 -0.02225 0.09018 0.26320 D1 0.00382 0.00009 -0.00154 0.00070 0.15939 D2 -0.06484 -0.00259 0.00341 -0.00215 0.10330 D3 -0.00720 -0.00140 0.00211 0.00270 -0.00096 D4 0.01026 0.00028 -0.00263 -0.00227 0.00213 D5 -0.00026 0.00036 -0.00013 -0.00072 0.01729 D6 0.04123 -0.00735 0.01234 0.00221 -0.00195 D7 0.00908 0.00666 -0.03347 -0.04007 -0.00890 D8 -0.28652 -0.03123 0.03230 -0.04184 0.04325 D9 0.00479 0.01802 0.00032 0.00064 -0.00035 D10 0.18657 -0.03001 -0.01916 -0.05445 0.00666 D11 0.02865 0.02708 -0.00392 0.00452 -0.00075 D12 -0.08482 0.00561 -0.02191 -0.05110 0.00264 D13 -0.04474 0.00696 0.05552 0.01378 -0.00547 D2 D3 D4 D5 D6 D2 0.23006 D3 -0.00169 0.15184 D4 -0.00385 -0.03145 0.13670 D5 0.03668 -0.01986 -0.01525 0.09906 D6 0.00182 0.00011 -0.00331 0.00007 0.88873 D7 0.12184 -0.10356 -0.04686 -0.00223 -0.89482 D8 0.19678 -0.00452 0.00022 -0.00357 0.25752 D9 -0.00073 0.00058 -0.00417 -0.00094 0.22591 D10 0.04985 -0.01360 0.01541 0.00000 0.00552 D11 0.00052 -0.00011 -0.00034 -0.00176 0.00269 D12 -0.00308 0.00026 0.00187 0.00019 -0.00697 D13 0.02159 0.00136 -0.00456 -0.00101 0.00607 D7 D8 D9 D10 D11 D7 2.05836 D8 0.05854 0.97479 D9 -0.20336 -0.13888 0.26564 D10 0.75282 0.31018 0.02489 1.10899 D11 -0.00359 0.00119 0.00320 -0.06294 0.09910 D12 0.00708 0.03958 -0.00350 0.00040 -0.01598 D13 0.05479 0.15497 0.00247 0.16171 -0.01855 D12 D13 D12 0.14489 D13 -0.04531 0.17479 ANGLE THETA= 139.27916 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 101 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04664 0.00076 0.00000 0.00151 0.00151 2.04815 B2 2.04848 -0.00037 0.00000 -0.00073 -0.00073 2.04775 B3 2.84379 -0.00003 0.00000 -0.00005 -0.00005 2.84374 B4 2.48857 0.00002 0.00000 0.00002 0.00002 2.48859 B5 2.02665 -0.00106 0.00000 -0.00196 -0.00196 2.02469 B6 2.02794 0.00081 0.00000 0.00153 0.00153 2.02946 B7 2.03266 0.00024 0.00000 0.00043 0.00043 2.03309 B8 6.06317 0.00006 0.00000 -0.00009 -0.00009 6.06309 B9 5.21046 0.00006 0.00000 -0.00008 -0.00008 5.21038 B10 2.48857 0.00000 0.00000 0.00002 0.00002 2.48860 B11 2.02475 -0.00013 0.00000 -0.00025 -0.00025 2.02451 B12 2.84380 -0.00003 0.00000 -0.00006 -0.00006 2.84374 B13 2.03268 0.00021 0.00000 0.00041 0.00041 2.03309 B14 2.04904 -0.00032 0.00000 -0.00066 -0.00066 2.04838 B15 2.04584 0.00084 0.00000 0.00167 0.00167 2.04750 A1 1.88598 0.00000 0.00000 -0.00002 -0.00002 1.88596 A2 1.93273 0.00001 0.00000 0.00005 0.00005 1.93278 A3 2.14682 -0.00007 0.00000 -0.00015 -0.00015 2.14667 A4 2.12789 0.00003 0.00000 0.00013 0.00013 2.12801 A5 2.13050 -0.00004 0.00000 -0.00014 -0.00014 2.13036 A6 2.03604 0.00001 0.00000 0.00004 0.00004 2.03608 A7 1.85930 0.00012 0.00000 0.00012 0.00012 1.85942 A8 1.53040 -0.00001 0.00000 0.00005 0.00005 1.53046 A9 1.53041 0.00003 0.00000 0.00001 0.00001 1.53042 A10 1.35546 0.00004 0.00000 0.00011 0.00011 1.35557 A11 2.14670 -0.00002 0.00000 0.00002 0.00002 2.14672 A12 2.09228 0.00000 0.00000 -0.00001 -0.00001 2.09228 A13 1.93964 0.00002 0.00000 0.00007 0.00007 1.93971 A14 1.93286 -0.00002 0.00000 -0.00005 -0.00005 1.93281 D1 2.12836 -0.00001 0.00000 -0.00005 -0.00005 2.12831 D2 0.66483 0.00000 0.00000 0.00008 0.00008 0.66491 D3 -0.13109 -0.00004 0.00000 -0.00016 -0.00016 -0.13125 D4 3.01503 -0.00001 0.00000 -0.00009 -0.00009 3.01494 D5 3.00447 -0.00001 0.00000 -0.00010 -0.00010 3.00437 D6 1.14692 0.00000 0.00000 -0.00001 -0.00001 1.14691 D7 1.15887 0.00003 0.00000 0.00000 0.00000 1.15887 D8 -0.96573 -0.00001 0.00000 -0.00006 -0.00006 -0.96579 D9 1.18816 -0.00001 0.00000 -0.00005 -0.00005 1.18811 D10 1.15887 -0.00001 0.00000 -0.00003 -0.00003 1.15884 D11 -1.84137 0.00002 0.00000 0.00009 0.00009 -1.84129 D12 -3.52179 0.00000 0.00000 0.00001 0.00001 -3.52178 D13 0.66500 -0.00002 0.00000 -0.00002 -0.00002 0.66498 Item Value Threshold Pt 44 Converged? Maximum Force 0.001063 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.001956 0.001800 NO RMS Displacement 0.000551 0.001200 YES Predicted change in energy=-2.421855D-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 H 1 1.083836( 1) 3 3 H 1 1.083622( 2) 2 108.058( 16) 4 4 C 1 1.504841( 3) 3 110.740( 17) 2 121.943( 30) 0 5 5 C 4 1.316907( 4) 1 122.995( 18) 3 38.096( 31) 0 6 6 H 5 1.071421( 5) 4 121.926( 19) 1 -7.520( 32) 0 7 7 H 5 1.073945( 6) 4 122.060( 20) 1 172.744( 33) 0 8 8 H 4 1.075864( 7) 1 116.659( 21) 5 172.138( 34) 0 9 9 H 5 3.208448( 8) 4 106.537( 22) 1 65.713( 35) 0 10 10 C 5 2.757214( 9) 4 87.689( 23) 1 66.398( 36) 0 11 11 C 10 1.316909( 10) 5 87.686( 24) 4 -55.336( 37) 0 12 12 H 10 1.071324( 11) 5 77.668( 25) 4 68.074( 38) 0 13 13 C 11 1.504841( 12) 10 122.998( 26) 5 66.397( 39) 0 14 14 H 11 1.075865( 13) 10 119.879( 27) 5 -105.498( 40) 0 15 15 H 13 1.083956( 14) 11 111.137( 28) 10 -201.783( 41) 0 16 16 H 13 1.083492( 15) 11 110.742( 29) 10 38.100( 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 1 0 0.000000 0.000000 1.083836 3 1 0 1.030248 0.000000 -0.335894 4 6 0 -0.737462 1.194216 -0.542720 5 6 0 -0.545783 1.663987 -1.757964 6 1 0 0.234304 1.293519 -2.392126 7 1 0 -1.158422 2.443323 -2.171083 8 1 0 -1.537039 1.583807 0.062573 9 1 0 -1.571964 -0.601334 -3.785132 10 6 0 -1.630252 -0.683072 -2.715810 11 6 0 -0.721406 -1.327203 -2.013426 12 1 0 -2.474692 -0.212587 -2.253965 13 6 0 -0.693147 -1.322247 -0.508859 14 1 0 0.118649 -1.779673 -2.510482 15 1 0 -0.144266 -2.174691 -0.125413 16 1 0 -1.698229 -1.361175 -0.106055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083836 0.000000 3 H 1.083622 1.754150 0.000000 4 C 1.504841 2.148414 2.143298 0.000000 5 C 2.481364 3.338047 2.697223 1.316907 0.000000 6 H 2.729534 3.716235 2.556328 2.091529 1.071421 7 H 3.467762 4.231580 3.758727 2.095005 1.073945 8 H 2.207906 2.431853 3.042726 1.075864 2.074457 9 H 4.142451 5.151652 4.362380 3.799162 3.208448 10 C 3.240360 4.190658 3.634398 3.007258 2.757214 11 C 2.517097 3.446001 2.764755 2.919038 3.007211 12 H 3.354050 4.160554 4.001099 2.815213 2.736464 13 C 1.577253 2.182995 2.179070 2.517080 3.240304 14 H 3.079584 4.012535 2.954164 3.667292 3.586997 15 H 2.183076 2.492463 2.480537 3.446093 4.190690 16 H 2.178997 2.480447 3.057811 2.764737 3.634356 6 7 8 9 10 6 H 0.000000 7 H 1.819504 0.000000 8 H 3.040965 2.423085 0.000000 9 H 2.965390 3.470750 4.425031 0.000000 10 C 2.736468 3.208379 3.587038 1.074025 0.000000 11 C 2.815134 3.799040 3.667289 2.095060 1.316909 12 H 3.102596 2.965349 3.077755 1.819481 1.071324 13 C 3.353967 4.142341 3.079583 3.467852 2.481399 14 H 3.077645 4.424907 4.546968 2.423095 2.074451 15 H 4.160503 5.151634 4.012662 4.231704 3.338148 16 H 4.001026 4.362332 2.954207 3.758844 2.697270 11 12 13 14 15 11 C 0.000000 12 H 2.091468 0.000000 13 C 1.504841 2.729587 0.000000 14 H 1.075865 3.040884 2.207883 0.000000 15 H 2.148469 3.716379 1.083956 2.431814 0.000000 16 H 2.143223 2.556496 1.083492 3.042607 1.754132 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.0576 H2-C1-C4=111.1401 H3-C1-C4=110.7402 C1-C4-C5=122.9952 C4-C5-H6=121.9261 C4-C5-H7=122.0604 H6-C5-H7=116.013 C1-C4-H8=116.6588 C5-C4-H8=119.8794 C4-C5-H9=106.5367 H6-C5-H9= 67.3419 H7-C5-H9= 94.9832 C4-C5-C10= 87.6887 H6-C5-C10= 77.6675 H7-C5-C10=105.0534 H9-C5-C10= 18.8602 C5-C10-C11= 87.6864 C5-C10-H12= 77.6682 C11-C10-H12=121.9282 C10-C11-C13=122.998 C10-C11-H14=119.8786 C13-C11-H14=116.6568 C11-C13-H15=111.1371 C11-C13-H16=110.7419 H15-C13-H16=108.0566 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 0.759943 1.217049 0.211093 2 1 0 1.232686 2.108731 -0.184025 3 1 0 0.816954 1.257711 1.292449 4 6 0 1.425953 -0.027186 -0.311261 5 6 0 1.346175 -1.192545 0.296867 6 1 0 0.898434 -1.297166 1.264610 7 1 0 1.729145 -2.093442 -0.144807 8 1 0 1.874041 0.038547 -1.287161 9 1 0 -1.729493 -2.093272 0.144898 10 6 0 -1.346353 -1.192396 -0.296866 11 6 0 -1.425941 -0.027003 0.311223 12 1 0 -0.898679 -1.297151 -1.264518 13 6 0 -0.759751 1.217144 -0.211113 14 1 0 -1.874024 0.038822 1.287120 15 1 0 -1.232441 2.108956 0.184106 16 1 0 -0.816783 1.257882 -1.292336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6107234 3.5881708 2.3035517 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 228.6882287338 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) = -231.677061869 A.U. after 8 cycles Convg = 0.4807D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047511 -0.000273181 -0.002021671 2 1 0.000210055 -0.000055736 -0.000099258 3 1 -0.000071319 -0.000011986 -0.000316692 4 6 0.000777051 0.002388327 0.001886047 5 6 0.003949099 0.010966878 0.005798896 6 1 0.000063411 0.000939815 0.000284809 7 1 0.000633690 0.001506860 0.000975330 8 1 0.000208955 0.000176566 0.000398927 9 1 -0.000465616 -0.001778178 -0.000461262 10 6 -0.003430707 -0.011705203 -0.004655919 11 6 -0.000371375 -0.003011455 -0.000823803 12 1 -0.000240568 -0.000719964 -0.000572759 13 6 -0.000861886 0.001658857 -0.000481540 14 1 -0.000020094 -0.000469967 0.000107234 15 1 -0.000244941 0.000112419 0.000087177 16 1 -0.000183264 0.000275945 -0.000105515 ------------------------------------------------------------------- Cartesian Forces: Max 0.011705203 RMS 0.002804436 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000099( 1) 3 H 1 0.000030( 2) 2 -0.000430( 16) 4 C 1 -0.000517( 3) 3 -0.000587( 17) 2 0.000109( 30) 0 5 C 4 -0.001105( 4) 1 -0.007504( 18) 3 -0.000823( 31) 0 6 H 5 -0.000447( 5) 4 0.000759( 19) 1 -0.001361( 32) 0 7 H 5 0.000357( 6) 4 -0.001101( 20) 1 0.003078( 33) 0 8 H 4 0.000133( 7) 1 -0.000377( 21) 5 0.000775( 34) 0 9 H 5 0.001696( 8) 4 -0.004801( 22) 1 -0.001730( 35) 0 10 C 5 0.016142( 9) 4 0.004002( 23) 1 -0.003297( 36) 0 11 C 10 -0.001108( 10) 5 0.002399( 24) 4 0.007277( 37) 0 12 H 10 -0.000373( 11) 5 0.001713( 25) 4 0.000436( 38) 0 13 C 11 -0.000517( 12) 10 -0.007093( 26) 5 -0.002605( 39) 0 14 H 11 0.000132( 13) 10 0.000486( 27) 5 -0.000701( 40) 0 15 H 13 -0.000182( 14) 11 0.000326( 28) 10 -0.000283( 41) 0 16 H 13 0.000121( 15) 11 -0.000330( 29) 10 -0.000542( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016142083 RMS 0.003489946 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 44 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38458 B2 0.00988 0.38778 B3 0.00470 0.00287 0.50989 B4 0.00338 0.00168 0.05211 0.58966 B5 0.00080 0.00264 0.00003 -0.00006 0.39840 B6 0.00099 -0.00261 0.00039 0.01002 0.00311 B7 0.00096 -0.00135 0.00837 0.00714 -0.00068 B8 -0.00089 0.00210 -0.00193 -0.00457 -0.00507 B9 0.00657 -0.00403 -0.03161 0.05897 0.00652 B10 0.00011 0.00213 -0.01458 -0.00379 0.00039 B11 -0.00084 0.00322 -0.00524 -0.00012 0.00072 B12 -0.00383 0.00124 -0.03849 -0.02111 0.00022 B13 -0.00003 -0.00149 0.00221 0.00185 -0.00069 B14 0.00362 -0.00133 -0.00580 0.00240 0.00032 B15 -0.00640 0.00532 0.00262 0.00120 -0.00054 A1 0.00348 0.02073 -0.02261 -0.03188 -0.00177 A2 -0.01321 0.01616 0.01515 -0.01576 0.00354 A3 0.01907 -0.01118 0.07320 0.17692 -0.00078 A4 -0.00109 0.00214 0.00031 0.03190 0.00212 A5 0.00077 0.00038 0.01195 0.03317 -0.01908 A6 -0.00138 0.00445 0.04090 -0.03816 -0.00388 A7 0.00363 0.01660 -0.03235 -0.08773 -0.03507 A8 0.02920 -0.03355 -0.03625 0.38868 0.06186 A9 0.01765 -0.00537 -0.12558 0.14903 0.01444 A10 0.00063 -0.00001 0.00763 -0.00776 0.00092 A11 0.00206 -0.00002 -0.07541 0.01013 0.01006 A12 0.00090 -0.00087 -0.00083 0.00249 0.00102 A13 0.00216 -0.00244 0.01558 -0.00666 0.00062 A14 -0.00278 0.00257 0.00262 -0.00083 -0.00051 D1 0.00587 0.00105 0.01243 -0.01380 0.00285 D2 -0.00792 0.00212 0.00031 -0.04656 -0.00565 D3 -0.00061 0.00120 -0.00979 0.01733 0.01450 D4 0.00091 0.00073 0.00555 -0.00652 -0.00789 D5 0.00011 0.00013 -0.00317 0.01095 0.00076 D6 -0.00104 0.00078 0.00531 -0.01333 0.00508 D7 0.00963 -0.00753 0.02409 0.11828 -0.00966 D8 -0.00405 -0.00044 0.06974 -0.09057 -0.00929 D9 0.00013 0.00062 -0.00203 -0.00253 -0.00384 D10 0.01467 -0.00918 -0.03326 0.01444 0.00875 D11 0.00038 -0.00136 0.00223 -0.00160 0.00052 D12 0.00269 -0.00265 0.02699 0.02521 0.00138 D13 0.00191 -0.00144 0.00706 -0.03736 -0.00212 B6 B7 B8 B9 B10 B6 0.39321 B7 0.00129 0.38808 B8 0.00241 -0.00431 0.13412 B9 0.00050 0.00510 -0.04390 0.22224 B10 0.00397 0.00038 -0.01142 0.06836 0.59685 B11 0.00004 0.00043 0.00789 -0.00218 0.00422 B12 -0.00154 0.00079 -0.00192 -0.03327 0.04567 B13 0.00013 -0.00121 -0.00534 0.00760 0.00779 B14 0.00034 0.00043 -0.00043 0.00377 0.00533 B15 0.00063 0.00066 0.00412 -0.00208 -0.00017 A1 -0.00154 0.00163 -0.00524 -0.00528 -0.01085 A2 -0.00288 0.00743 -0.00433 -0.00503 -0.00426 A3 0.01086 -0.01995 0.01628 0.07808 0.01379 A4 -0.01932 0.00460 -0.00351 -0.00880 -0.01009 A5 0.00225 -0.00196 -0.00278 -0.00824 -0.00865 A6 0.00087 0.00111 0.00071 -0.00261 -0.00034 A7 0.02282 0.00154 0.87323 -0.12825 -0.07941 A8 -0.01700 0.00308 -0.76998 0.59763 0.23150 A9 0.01048 -0.00029 0.10615 0.49819 0.26484 A10 -0.00012 0.00110 0.00093 0.04088 -0.03006 A11 0.00080 0.00088 0.01341 0.08447 0.21532 A12 -0.00017 0.00058 -0.00152 0.00238 0.04249 A13 -0.00052 0.00077 -0.00339 -0.00675 -0.01110 A14 -0.00016 -0.00114 -0.00405 -0.00553 -0.00289 D1 0.00095 0.00002 0.00001 -0.00729 0.02660 D2 0.00028 -0.00152 -0.00217 0.01210 -0.01304 D3 0.00918 0.00060 0.00763 -0.04318 0.00835 D4 -0.00857 -0.00135 -0.00490 0.02617 0.00177 D5 -0.00035 0.00598 0.00039 -0.00073 0.00036 D6 -0.00407 0.00279 -0.02665 0.01158 0.04829 D7 0.00966 -0.00091 0.07562 0.21488 -0.04589 D8 -0.00089 -0.00010 0.00224 -0.01788 -0.09421 D9 0.00100 -0.00089 -0.00174 -0.00319 0.03295 D10 0.00199 0.00160 0.06457 0.19408 0.11295 D11 -0.00061 0.00052 0.00742 -0.00837 0.00002 D12 0.00137 0.00147 -0.00163 -0.00558 -0.01458 D13 -0.00174 -0.00005 -0.00082 0.01758 -0.03195 B11 B12 B13 B14 B15 B11 0.39709 B12 -0.00296 0.51700 B13 0.00039 0.00727 0.38689 B14 -0.00139 0.00087 0.00199 0.39074 B15 0.00186 0.00405 -0.00026 0.00789 0.38340 A1 -0.00104 0.02171 -0.00055 -0.00089 0.00177 A2 -0.00151 0.00700 -0.00021 -0.00215 0.00618 A3 -0.00167 -0.08432 0.00426 0.00460 0.00660 A4 0.00135 0.00415 -0.00145 -0.00041 0.00024 A5 -0.00074 0.00480 -0.00003 -0.00047 -0.00011 A6 0.00018 -0.00029 -0.00028 -0.00051 0.00086 A7 0.03648 -0.02680 0.00909 0.01042 -0.01637 A8 -0.01861 -0.12858 -0.00503 0.01154 0.03476 A9 0.02650 -0.08788 -0.00180 0.03087 0.00215 A10 -0.01367 0.00856 -0.00205 0.00109 -0.00267 A11 -0.00144 0.02888 -0.02208 0.01918 -0.01282 A12 0.00365 -0.04044 0.00201 0.00106 -0.00382 A13 -0.00211 0.04507 -0.00134 0.00050 -0.01401 A14 0.00288 0.04449 0.00416 -0.01717 -0.00045 D1 -0.00270 0.02527 0.00128 0.00092 -0.00280 D2 0.00042 0.03695 -0.00057 0.00068 -0.00485 D3 0.00015 -0.00729 -0.00107 -0.00056 -0.00015 D4 0.00238 0.00291 -0.00109 0.00081 0.00078 D5 0.00202 -0.00153 -0.00038 0.00002 0.00126 D6 -0.04347 0.02056 0.00062 0.00376 -0.00199 D7 0.05652 -0.05726 0.00206 0.00773 0.00347 D8 -0.01821 0.08464 -0.00809 -0.00355 -0.00010 D9 0.00107 -0.00382 0.00337 0.00013 0.00115 D10 0.01627 0.02391 0.00623 0.00977 0.00967 D11 -0.00196 -0.00842 -0.00550 0.00045 -0.00143 D12 -0.00517 -0.00629 0.00259 0.00689 0.01236 D13 0.00038 0.00680 -0.00261 -0.01308 -0.00773 A1 A2 A3 A4 A5 A1 0.26023 A2 0.11669 0.28458 A3 -0.07187 -0.02349 0.79245 A4 0.00024 0.00072 -0.03636 0.26602 A5 -0.00401 -0.00436 0.02221 0.09235 0.26327 A6 0.00478 0.02326 0.13784 -0.02193 0.00616 A7 -0.01607 -0.02322 0.05557 0.00526 0.00237 A8 -0.09024 -0.02617 0.71149 -0.03210 -0.03362 A9 -0.08062 -0.05753 0.50730 -0.03770 -0.05075 A10 -0.00433 -0.00379 0.01175 -0.00510 0.00162 A11 -0.01574 0.00714 0.13313 -0.01590 -0.01566 A12 -0.00008 0.00107 0.00519 -0.00163 -0.00008 A13 -0.00137 -0.00276 -0.01777 0.00076 0.00069 A14 -0.00004 0.00050 0.00715 -0.00059 -0.00040 D1 -0.02741 -0.05797 -0.07505 -0.00543 -0.00146 D2 0.03892 -0.03083 -0.14035 0.00050 0.00102 D3 0.00392 0.00346 -0.01292 -0.01255 -0.05085 D4 -0.00598 -0.00220 0.00476 0.04879 0.01824 D5 0.00470 -0.01076 -0.02980 -0.00470 0.00406 D6 0.00074 -0.00053 -0.00948 0.00101 0.00513 D7 -0.03764 -0.06089 0.22849 -0.03644 -0.00188 D8 0.02320 -0.04059 -0.31157 0.01143 0.00637 D9 -0.00101 -0.00128 0.00578 0.00004 0.00069 D10 -0.03035 -0.04530 0.05778 -0.02094 -0.02237 D11 0.00040 0.00117 -0.00017 0.00117 0.00031 D12 -0.00466 0.00008 0.00589 -0.00341 -0.00236 D13 0.00643 -0.00283 -0.06441 0.00591 0.00484 A6 A7 A8 A9 A10 A6 0.29830 A7 0.00108 9.33170 A8 -0.00650 -8.72751 11.28813 A9 -0.00898 0.50778 2.16074 3.21467 A10 -0.00116 -0.04329 0.08811 0.08492 0.19636 A11 -0.00489 0.11288 0.38231 0.75963 0.01300 A12 0.00024 -0.00781 0.01323 -0.00166 -0.00553 A13 0.00080 0.00345 -0.06497 -0.09459 -0.00149 A14 -0.00059 -0.02687 -0.01395 -0.03322 -0.00225 D1 -0.00082 -0.01443 -0.09720 -0.01484 0.00106 D2 0.00132 -0.00031 -0.14525 -0.02433 -0.00285 D3 -0.00888 0.02091 0.00398 -0.03056 -0.00777 D4 -0.00457 -0.01659 -0.00251 0.04136 -0.00649 D5 -0.02723 0.00372 -0.00023 0.00426 0.00051 D6 -0.00091 -0.11806 0.11445 -0.10037 0.06612 D7 -0.00132 0.46693 0.82378 1.32076 -0.03056 D8 0.00474 0.23385 -0.52055 -0.29360 0.04133 D9 0.00006 -0.11557 0.16731 0.00490 -0.00476 D10 -0.00204 0.34235 0.88860 1.32865 0.00818 D11 -0.00021 -0.02701 0.01823 -0.01351 -0.02665 D12 0.00051 -0.03108 0.00932 -0.11037 0.00161 D13 0.00139 0.03854 -0.01893 -0.01575 0.00071 A11 A12 A13 A14 D1 A11 0.79267 A12 0.14355 0.29836 A13 -0.01224 0.00571 0.26256 A14 -0.01432 -0.02225 0.09019 0.26320 D1 0.00384 0.00009 -0.00152 0.00071 0.15940 D2 -0.06480 -0.00258 0.00340 -0.00215 0.10332 D3 -0.00714 -0.00139 0.00212 0.00271 -0.00093 D4 0.01028 0.00029 -0.00264 -0.00227 0.00214 D5 -0.00027 0.00037 -0.00014 -0.00073 0.01729 D6 0.04137 -0.00736 0.01245 0.00226 -0.00190 D7 0.00876 0.00665 -0.03363 -0.04014 -0.00903 D8 -0.28651 -0.03122 0.03230 -0.04184 0.04326 D9 0.00479 0.01802 0.00030 0.00064 -0.00035 D10 0.18645 -0.03002 -0.01920 -0.05447 0.00661 D11 0.02865 0.02708 -0.00391 0.00453 -0.00075 D12 -0.08487 0.00560 -0.02192 -0.05111 0.00262 D13 -0.04472 0.00696 0.05552 0.01378 -0.00546 D2 D3 D4 D5 D6 D2 0.23004 D3 -0.00172 0.15182 D4 -0.00388 -0.03148 0.13668 D5 0.03667 -0.01988 -0.01526 0.09906 D6 0.00190 0.00026 -0.00327 0.00005 0.88910 D7 0.12179 -0.10372 -0.04684 -0.00216 -0.89565 D8 0.19677 -0.00453 0.00021 -0.00357 0.25755 D9 -0.00076 0.00055 -0.00419 -0.00095 0.22589 D10 0.04985 -0.01363 0.01544 0.00003 0.00521 D11 0.00054 -0.00008 -0.00033 -0.00176 0.00269 D12 -0.00307 0.00026 0.00188 0.00020 -0.00711 D13 0.02158 0.00135 -0.00457 -0.00102 0.00612 D7 D8 D9 D10 D11 D7 2.05980 D8 0.05853 0.97479 D9 -0.20327 -0.13889 0.26563 D10 0.75329 0.31018 0.02493 1.10914 D11 -0.00365 0.00120 0.00321 -0.06297 0.09909 D12 0.00726 0.03958 -0.00348 0.00045 -0.01600 D13 0.05473 0.15497 0.00246 0.16170 -0.01854 D12 D13 D12 0.14491 D13 -0.04532 0.17479 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 147.92923 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04815 0.00000 0.00000 -0.00001 -0.00001 2.04814 B2 2.04775 0.00000 0.00000 0.00001 0.00001 2.04775 B3 2.84374 0.00000 0.00000 0.00000 0.00000 2.84374 B4 2.48859 0.00000 0.00000 0.00000 0.00000 2.48860 B5 2.02469 -0.00001 0.00000 -0.00003 -0.00003 2.02467 B6 2.02946 -0.00001 0.00000 -0.00001 -0.00001 2.02945 B7 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 B8 6.06309 -0.00001 -0.00002 -0.00002 -0.00004 6.06305 B9 5.21038 0.00000 -0.00001 0.00001 -0.00001 5.21037 B10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48859 B11 2.02451 0.00000 0.00000 0.00000 0.00000 2.02451 B12 2.84374 0.00000 0.00000 0.00000 0.00000 2.84374 B13 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 B14 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 B15 2.04750 -0.00001 0.00000 -0.00001 -0.00001 2.04749 A1 1.88596 0.00000 0.00000 0.00000 0.00000 1.88596 A2 1.93278 0.00000 0.00000 0.00001 0.00001 1.93279 A3 2.14667 0.00000 0.00000 0.00000 0.00000 2.14667 A4 2.12801 0.00000 0.00000 0.00000 0.00000 2.12801 A5 2.13036 0.00000 0.00000 0.00001 0.00001 2.13036 A6 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 A7 1.85942 -0.00001 0.00000 0.00000 0.00000 1.85942 A8 1.53046 0.00000 0.00000 0.00000 0.00000 1.53046 A9 1.53042 0.00000 0.00000 0.00000 0.00000 1.53042 A10 1.35557 0.00000 0.00000 0.00001 0.00001 1.35557 A11 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A12 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A13 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A14 1.93281 0.00000 0.00000 0.00000 0.00000 1.93281 D1 2.12831 0.00000 0.00000 0.00002 0.00002 2.12833 D2 0.66491 0.00000 0.00000 -0.00001 -0.00001 0.66489 D3 -0.13125 0.00000 0.00000 0.00000 0.00000 -0.13126 D4 3.01494 -0.00001 0.00000 -0.00002 -0.00002 3.01492 D5 3.00437 0.00000 0.00000 -0.00001 -0.00001 3.00436 D6 1.14691 0.00001 0.00000 0.00001 0.00001 1.14691 D7 1.15887 0.00000 0.00000 0.00000 0.00000 1.15887 D8 -0.96579 0.00000 0.00000 0.00000 0.00000 -0.96579 D9 1.18811 0.00000 0.00000 -0.00001 -0.00001 1.18810 D10 1.15884 0.00000 0.00000 0.00000 0.00000 1.15884 D11 -1.84129 0.00000 0.00000 0.00001 0.00002 -1.84127 D12 -3.52178 0.00000 0.00000 0.00000 0.00000 -3.52178 D13 0.66498 0.00000 0.00000 0.00000 0.00000 0.66498 Item Value Threshold Pt 44 Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in energy=-4.914582D-10 Optimization completed. -- Optimized point # 44 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0838 -DE/DX = -0.0001 ! ! B2 1.0836 -DE/DX = 0.0 ! ! B3 1.5048 -DE/DX = -0.0005 ! ! B4 1.3169 -DE/DX = -0.0011 ! ! B5 1.0714 -DE/DX = -0.0004 ! ! B6 1.0739 -DE/DX = 0.0004 ! ! B7 1.0759 -DE/DX = 0.0001 ! ! B8 3.2084 -DE/DX = 0.0017 ! ! B9 2.7572 -DE/DX = 0.0161 ! ! B10 1.3169 -DE/DX = -0.0011 ! ! B11 1.0713 -DE/DX = -0.0004 ! ! B12 1.5048 -DE/DX = -0.0005 ! ! B13 1.0759 -DE/DX = 0.0001 ! ! B14 1.084 -DE/DX = -0.0002 ! ! B15 1.0835 -DE/DX = 0.0001 ! ! A1 108.0578 -DE/DX = -0.0004 ! ! A2 110.7405 -DE/DX = -0.0006 ! ! A3 122.9952 -DE/DX = -0.0075 ! ! A4 121.9261 -DE/DX = 0.0008 ! ! A5 122.0608 -DE/DX = -0.0011 ! ! A6 116.659 -DE/DX = -0.0004 ! ! A7 106.5366 -DE/DX = -0.0048 ! ! A8 87.6887 -DE/DX = 0.004 ! ! A9 87.6865 -DE/DX = 0.0024 ! ! A10 77.6687 -DE/DX = 0.0017 ! ! A11 122.9982 -DE/DX = -0.0071 ! ! A12 119.8786 -DE/DX = 0.0005 ! ! A13 111.1374 -DE/DX = 0.0003 ! ! A14 110.742 -DE/DX = -0.0003 ! ! D1 121.9443 -DE/DX = 0.0001 ! ! D2 38.0956 -DE/DX = -0.0008 ! ! D3 -7.5205 -DE/DX = -0.0014 ! ! D4 172.7422 -DE/DX = 0.0031 ! ! D5 172.1371 -DE/DX = 0.0008 ! ! D6 65.7134 -DE/DX = -0.0017 ! ! D7 66.3981 -DE/DX = -0.0033 ! ! D8 -55.3355 -DE/DX = 0.0073 ! ! D9 68.0732 -DE/DX = 0.0004 ! ! D10 66.3967 -DE/DX = -0.0026 ! ! D11 -105.4971 -DE/DX = -0.0007 ! ! D12 -201.7831 -DE/DX = -0.0003 ! ! D13 38.1007 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.43998 NET REACTION COORDINATE UP TO THIS POINT = 4.39579 # OF POINTS ALONG THE PATH = 44 # 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 H 1 1.084409( 1) 3 3 H 1 1.083413( 2) 2 108.039( 16) 4 4 C 1 1.505078( 3) 3 110.710( 17) 2 121.847( 30) 0 5 5 C 4 1.316850( 4) 1 123.049( 18) 3 37.824( 31) 0 6 6 H 5 1.070715( 5) 4 121.925( 19) 1 -7.164( 32) 0 7 7 H 5 1.074471( 6) 4 122.046( 20) 1 173.028( 33) 0 8 8 H 4 1.076024( 7) 1 116.641( 21) 5 172.435( 34) 0 9 9 H 5 3.231186( 8) 4 106.085( 22) 1 65.714( 35) 0 10 10 C 5 2.775115( 9) 4 87.412( 23) 1 66.421( 36) 0 11 11 C 10 1.316838( 10) 5 87.408( 24) 4 -55.292( 37) 0 12 12 H 10 1.071325( 11) 5 77.542( 25) 4 68.214( 38) 0 13 13 C 11 1.505082( 12) 10 123.058( 26) 5 66.418( 39) 0 14 14 H 11 1.076015( 13) 10 119.875( 27) 5 -105.780( 40) 0 15 15 H 13 1.083786( 14) 11 111.088( 28) 10 -202.136( 41) 0 16 16 H 13 1.084088( 15) 11 110.707( 29) 10 37.826( 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 1 0 0.000000 0.000000 1.084409 3 1 0 1.030157 0.000000 -0.335498 4 6 0 -0.736128 1.195892 -0.541497 5 6 0 -0.540352 1.671277 -1.753840 6 1 0 0.238510 1.300840 -2.388333 7 1 0 -1.149880 2.455269 -2.164106 8 1 0 -1.535492 1.585424 0.064399 9 1 0 -1.569869 -0.616895 -3.789749 10 6 0 -1.628347 -0.691782 -2.720008 11 6 0 -0.718505 -1.329669 -2.013361 12 1 0 -2.473132 -0.219042 -2.261107 13 6 0 -0.692961 -1.321062 -0.508520 14 1 0 0.122450 -1.784031 -2.507484 15 1 0 -0.146101 -2.173614 -0.122912 16 1 0 -1.699577 -1.358774 -0.107835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084409 0.000000 3 H 1.083413 1.754241 0.000000 4 C 1.505078 2.148398 2.142979 0.000000 5 C 2.482157 3.337784 2.696546 1.316850 0.000000 6 H 2.730056 3.716047 2.555977 2.090870 1.070715 7 H 3.468995 4.231244 3.758287 2.095252 1.074471 8 H 2.208043 2.431405 3.042375 1.076024 2.074528 9 H 4.148161 5.157757 4.367212 3.812147 3.231186 10 C 3.244768 4.195672 3.637594 3.017496 2.775115 11 C 2.517517 3.446803 2.764247 2.923210 3.017411 12 H 3.358119 4.166154 4.003622 2.824231 2.750685 13 C 1.576069 2.182389 2.178136 2.517540 3.244719 14 H 3.079811 4.012413 2.953679 3.671812 3.598116 15 H 2.181983 2.490696 2.480600 3.446290 4.195062 16 H 2.178637 2.481184 3.057703 2.764528 3.637904 6 7 8 9 10 6 H 0.000000 7 H 1.819509 0.000000 8 H 3.040389 2.423130 0.000000 9 H 2.985281 3.501042 4.439127 0.000000 10 C 2.750582 3.231391 3.598224 1.073952 0.000000 11 C 2.824191 3.812423 3.671828 2.094856 1.316838 12 H 3.111146 2.985355 3.089214 1.819593 1.071325 13 C 3.357931 4.148544 3.079896 3.468613 2.482261 14 H 3.089351 4.439414 4.551547 2.422881 2.074479 15 H 4.165559 5.157577 4.011965 4.230387 3.337331 16 H 4.003798 4.367762 2.953793 3.758150 2.696924 11 12 13 14 15 11 C 0.000000 12 H 2.091313 0.000000 13 C 1.505082 2.730388 0.000000 14 H 1.076015 3.040879 2.207961 0.000000 15 H 2.147949 3.715817 1.083786 2.431065 0.000000 16 H 2.143450 2.556160 1.084088 3.042851 1.754274 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.0392 H2-C1-C4=111.0867 H3-C1-C4=110.7102 C1-C4-C5=123.0489 C4-C5-H6=121.925 C4-C5-H7=122.0458 H6-C5-H7=116.0289 C1-C4-H8=116.641 C5-C4-H8=119.8782 C4-C5-H9=106.085 H6-C5-H9= 67.2563 H7-C5-H9= 95.4729 C4-C5-C10= 87.4116 H6-C5-C10= 77.5419 H7-C5-C10=105.4247 H9-C5-C10= 18.6865 C5-C10-C11= 87.4078 C5-C10-H12= 77.5418 C11-C10-H12=121.9189 C10-C11-C13=123.0585 C10-C11-H14=119.8753 C13-C11-H14=116.6342 C11-C13-H15=111.0882 C11-C13-H16=110.7069 H15-C13-H16=108.0384 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 -0.759350 1.215979 -0.210941 2 1 0 -1.232029 2.108808 0.183234 3 1 0 -0.816799 1.255402 -1.292112 4 6 0 -1.427777 -0.026737 0.312626 5 6 0 -1.355437 -1.192022 -0.296449 6 1 0 -0.907622 -1.298797 -1.263140 7 1 0 -1.744444 -2.091119 0.144897 8 1 0 -1.875838 0.041087 1.288572 9 1 0 1.744596 -2.090548 -0.144759 10 6 0 1.355625 -1.191937 0.296346 11 6 0 1.427781 -0.026603 -0.312629 12 1 0 0.907559 -1.298807 1.263586 13 6 0 0.759234 1.216096 0.210837 14 1 0 1.875820 0.041314 -1.288568 15 1 0 1.231576 2.108442 -0.183123 16 1 0 0.816726 1.255573 1.292679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6150788 3.5662069 2.2958265 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 228.5128640094 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) = -231.677684059 A.U. after 13 cycles Convg = 0.1900D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032523 -0.000183583 -0.001581150 2 1 0.000218886 -0.000051076 -0.000465758 3 1 0.000087810 -0.000009057 -0.000361176 4 6 0.000711338 0.002453933 0.001916279 5 6 0.003084899 0.010969285 0.005830355 6 1 0.000492726 0.000718400 -0.000067044 7 1 0.000808690 0.001142578 0.001096503 8 1 0.000279338 0.000121812 0.000323540 9 1 -0.000419885 -0.001688692 -0.000479210 10 6 -0.003163854 -0.011273180 -0.004431637 11 6 -0.000325665 -0.003046977 -0.000866612 12 1 -0.000283252 -0.000688285 -0.000535021 13 6 -0.001370114 0.001665020 -0.000417026 14 1 -0.000090185 -0.000410285 0.000148329 15 1 -0.000182969 -0.000006705 0.000141358 16 1 0.000184760 0.000286810 -0.000251730 ------------------------------------------------------------------- Cartesian Forces: Max 0.011273180 RMS 0.002728423 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000466( 1) 3 H 1 0.000195( 2) 2 -0.000449( 16) 4 C 1 -0.000539( 3) 3 -0.000590( 17) 2 0.000100( 30) 0 5 C 4 -0.001185( 4) 1 -0.007509( 18) 3 -0.000829( 31) 0 6 H 5 0.000150( 5) 4 0.000751( 19) 1 -0.001334( 32) 0 7 H 5 -0.000044( 6) 4 -0.001087( 20) 1 0.002917( 33) 0 8 H 4 0.000019( 7) 1 -0.000375( 21) 5 0.000734( 34) 0 9 H 5 0.001632( 8) 4 -0.004340( 22) 1 -0.001764( 35) 0 10 C 5 0.015687( 9) 4 0.004088( 23) 1 -0.002810( 36) 0 11 C 10 -0.001169( 10) 5 0.002833( 24) 4 0.007467( 37) 0 12 H 10 -0.000310( 11) 5 0.001693( 25) 4 0.000419( 38) 0 13 C 11 -0.000539( 12) 10 -0.007104( 26) 5 -0.002333( 39) 0 14 H 11 0.000035( 13) 10 0.000466( 27) 5 -0.000671( 40) 0 15 H 13 -0.000037( 14) 11 0.000332( 28) 10 -0.000307( 41) 0 16 H 13 -0.000275( 15) 11 -0.000328( 29) 10 -0.000538( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.015686805 RMS 0.003427650 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 45 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38458 B2 0.00988 0.38778 B3 0.00470 0.00287 0.50989 B4 0.00338 0.00168 0.05211 0.58966 B5 0.00080 0.00264 0.00003 -0.00006 0.39840 B6 0.00099 -0.00261 0.00039 0.01002 0.00311 B7 0.00096 -0.00135 0.00837 0.00714 -0.00068 B8 -0.00089 0.00210 -0.00193 -0.00457 -0.00507 B9 0.00657 -0.00403 -0.03161 0.05897 0.00652 B10 0.00011 0.00213 -0.01458 -0.00379 0.00039 B11 -0.00084 0.00322 -0.00524 -0.00012 0.00072 B12 -0.00383 0.00124 -0.03849 -0.02111 0.00022 B13 -0.00003 -0.00149 0.00221 0.00185 -0.00069 B14 0.00362 -0.00133 -0.00580 0.00240 0.00032 B15 -0.00640 0.00532 0.00262 0.00120 -0.00054 A1 0.00348 0.02073 -0.02261 -0.03188 -0.00177 A2 -0.01321 0.01616 0.01515 -0.01576 0.00354 A3 0.01907 -0.01118 0.07320 0.17692 -0.00078 A4 -0.00109 0.00214 0.00031 0.03190 0.00212 A5 0.00077 0.00038 0.01195 0.03317 -0.01908 A6 -0.00138 0.00445 0.04090 -0.03816 -0.00388 A7 0.00363 0.01660 -0.03235 -0.08773 -0.03507 A8 0.02920 -0.03355 -0.03625 0.38868 0.06186 A9 0.01765 -0.00537 -0.12558 0.14903 0.01444 A10 0.00063 -0.00001 0.00763 -0.00776 0.00092 A11 0.00206 -0.00002 -0.07541 0.01013 0.01006 A12 0.00090 -0.00087 -0.00083 0.00249 0.00102 A13 0.00216 -0.00244 0.01558 -0.00666 0.00062 A14 -0.00278 0.00257 0.00262 -0.00083 -0.00051 D1 0.00587 0.00105 0.01243 -0.01380 0.00285 D2 -0.00792 0.00212 0.00031 -0.04656 -0.00565 D3 -0.00061 0.00120 -0.00979 0.01733 0.01450 D4 0.00091 0.00073 0.00555 -0.00652 -0.00789 D5 0.00011 0.00013 -0.00317 0.01095 0.00076 D6 -0.00104 0.00078 0.00531 -0.01333 0.00508 D7 0.00963 -0.00753 0.02409 0.11828 -0.00966 D8 -0.00405 -0.00044 0.06974 -0.09057 -0.00929 D9 0.00013 0.00062 -0.00203 -0.00253 -0.00384 D10 0.01467 -0.00918 -0.03326 0.01444 0.00875 D11 0.00038 -0.00136 0.00223 -0.00160 0.00052 D12 0.00269 -0.00265 0.02699 0.02521 0.00138 D13 0.00191 -0.00144 0.00706 -0.03736 -0.00212 B6 B7 B8 B9 B10 B6 0.39321 B7 0.00129 0.38808 B8 0.00241 -0.00431 0.13412 B9 0.00050 0.00510 -0.04390 0.22224 B10 0.00397 0.00038 -0.01142 0.06836 0.59685 B11 0.00004 0.00043 0.00789 -0.00218 0.00422 B12 -0.00154 0.00079 -0.00192 -0.03327 0.04567 B13 0.00013 -0.00121 -0.00534 0.00760 0.00779 B14 0.00034 0.00043 -0.00043 0.00377 0.00533 B15 0.00063 0.00066 0.00412 -0.00208 -0.00017 A1 -0.00154 0.00163 -0.00524 -0.00528 -0.01085 A2 -0.00288 0.00743 -0.00433 -0.00503 -0.00426 A3 0.01086 -0.01995 0.01628 0.07808 0.01379 A4 -0.01932 0.00460 -0.00351 -0.00880 -0.01009 A5 0.00225 -0.00196 -0.00278 -0.00824 -0.00865 A6 0.00087 0.00111 0.00071 -0.00261 -0.00034 A7 0.02282 0.00154 0.87323 -0.12825 -0.07941 A8 -0.01700 0.00308 -0.76998 0.59763 0.23150 A9 0.01048 -0.00029 0.10615 0.49819 0.26484 A10 -0.00012 0.00110 0.00093 0.04088 -0.03006 A11 0.00080 0.00088 0.01341 0.08447 0.21532 A12 -0.00017 0.00058 -0.00152 0.00238 0.04249 A13 -0.00052 0.00077 -0.00339 -0.00675 -0.01110 A14 -0.00016 -0.00114 -0.00405 -0.00553 -0.00289 D1 0.00095 0.00002 0.00001 -0.00729 0.02660 D2 0.00028 -0.00152 -0.00217 0.01210 -0.01304 D3 0.00918 0.00060 0.00763 -0.04318 0.00835 D4 -0.00857 -0.00135 -0.00490 0.02617 0.00177 D5 -0.00035 0.00598 0.00039 -0.00073 0.00036 D6 -0.00407 0.00279 -0.02665 0.01158 0.04829 D7 0.00966 -0.00091 0.07562 0.21488 -0.04589 D8 -0.00089 -0.00010 0.00224 -0.01788 -0.09421 D9 0.00100 -0.00089 -0.00174 -0.00319 0.03295 D10 0.00199 0.00160 0.06457 0.19408 0.11295 D11 -0.00061 0.00052 0.00742 -0.00837 0.00002 D12 0.00137 0.00147 -0.00163 -0.00558 -0.01458 D13 -0.00174 -0.00005 -0.00082 0.01758 -0.03195 B11 B12 B13 B14 B15 B11 0.39709 B12 -0.00296 0.51700 B13 0.00039 0.00727 0.38689 B14 -0.00139 0.00087 0.00199 0.39074 B15 0.00186 0.00405 -0.00026 0.00789 0.38340 A1 -0.00104 0.02171 -0.00055 -0.00089 0.00177 A2 -0.00151 0.00700 -0.00021 -0.00215 0.00618 A3 -0.00167 -0.08432 0.00426 0.00460 0.00660 A4 0.00135 0.00415 -0.00145 -0.00041 0.00024 A5 -0.00074 0.00480 -0.00003 -0.00047 -0.00011 A6 0.00018 -0.00029 -0.00028 -0.00051 0.00086 A7 0.03648 -0.02680 0.00909 0.01042 -0.01637 A8 -0.01861 -0.12858 -0.00503 0.01154 0.03476 A9 0.02650 -0.08788 -0.00180 0.03087 0.00215 A10 -0.01367 0.00856 -0.00205 0.00109 -0.00267 A11 -0.00144 0.02888 -0.02208 0.01918 -0.01282 A12 0.00365 -0.04044 0.00201 0.00106 -0.00382 A13 -0.00211 0.04507 -0.00134 0.00050 -0.01401 A14 0.00288 0.04449 0.00416 -0.01717 -0.00045 D1 -0.00270 0.02527 0.00128 0.00092 -0.00280 D2 0.00042 0.03695 -0.00057 0.00068 -0.00485 D3 0.00015 -0.00729 -0.00107 -0.00056 -0.00015 D4 0.00238 0.00291 -0.00109 0.00081 0.00078 D5 0.00202 -0.00153 -0.00038 0.00002 0.00126 D6 -0.04347 0.02056 0.00062 0.00376 -0.00199 D7 0.05652 -0.05726 0.00206 0.00773 0.00347 D8 -0.01821 0.08464 -0.00809 -0.00355 -0.00010 D9 0.00107 -0.00382 0.00337 0.00013 0.00115 D10 0.01627 0.02391 0.00623 0.00977 0.00967 D11 -0.00196 -0.00842 -0.00550 0.00045 -0.00143 D12 -0.00517 -0.00629 0.00259 0.00689 0.01236 D13 0.00038 0.00680 -0.00261 -0.01308 -0.00773 A1 A2 A3 A4 A5 A1 0.26023 A2 0.11669 0.28458 A3 -0.07187 -0.02349 0.79245 A4 0.00024 0.00072 -0.03636 0.26602 A5 -0.00401 -0.00436 0.02221 0.09235 0.26327 A6 0.00478 0.02326 0.13784 -0.02193 0.00616 A7 -0.01607 -0.02322 0.05557 0.00526 0.00237 A8 -0.09024 -0.02617 0.71149 -0.03210 -0.03362 A9 -0.08062 -0.05753 0.50730 -0.03770 -0.05075 A10 -0.00433 -0.00379 0.01175 -0.00510 0.00162 A11 -0.01574 0.00714 0.13313 -0.01590 -0.01566 A12 -0.00008 0.00107 0.00519 -0.00163 -0.00008 A13 -0.00137 -0.00276 -0.01777 0.00076 0.00069 A14 -0.00004 0.00050 0.00715 -0.00059 -0.00040 D1 -0.02741 -0.05797 -0.07505 -0.00543 -0.00146 D2 0.03892 -0.03083 -0.14035 0.00050 0.00102 D3 0.00392 0.00346 -0.01292 -0.01255 -0.05085 D4 -0.00598 -0.00220 0.00476 0.04879 0.01824 D5 0.00470 -0.01076 -0.02980 -0.00470 0.00406 D6 0.00074 -0.00053 -0.00948 0.00101 0.00513 D7 -0.03764 -0.06089 0.22849 -0.03644 -0.00188 D8 0.02320 -0.04059 -0.31157 0.01143 0.00637 D9 -0.00101 -0.00128 0.00578 0.00004 0.00069 D10 -0.03035 -0.04530 0.05778 -0.02094 -0.02237 D11 0.00040 0.00117 -0.00017 0.00117 0.00031 D12 -0.00466 0.00008 0.00589 -0.00341 -0.00236 D13 0.00643 -0.00283 -0.06441 0.00591 0.00484 A6 A7 A8 A9 A10 A6 0.29830 A7 0.00108 9.33170 A8 -0.00650 -8.72751 11.28813 A9 -0.00898 0.50778 2.16074 3.21467 A10 -0.00116 -0.04329 0.08811 0.08492 0.19636 A11 -0.00489 0.11288 0.38231 0.75963 0.01300 A12 0.00024 -0.00781 0.01323 -0.00166 -0.00553 A13 0.00080 0.00345 -0.06497 -0.09459 -0.00149 A14 -0.00059 -0.02687 -0.01395 -0.03322 -0.00225 D1 -0.00082 -0.01443 -0.09720 -0.01484 0.00106 D2 0.00132 -0.00031 -0.14525 -0.02433 -0.00285 D3 -0.00888 0.02091 0.00398 -0.03056 -0.00777 D4 -0.00457 -0.01659 -0.00251 0.04136 -0.00649 D5 -0.02723 0.00372 -0.00023 0.00426 0.00051 D6 -0.00091 -0.11806 0.11445 -0.10037 0.06612 D7 -0.00132 0.46693 0.82378 1.32076 -0.03056 D8 0.00474 0.23385 -0.52055 -0.29360 0.04133 D9 0.00006 -0.11557 0.16731 0.00490 -0.00476 D10 -0.00204 0.34235 0.88860 1.32865 0.00818 D11 -0.00021 -0.02701 0.01823 -0.01351 -0.02665 D12 0.00051 -0.03108 0.00932 -0.11037 0.00161 D13 0.00139 0.03854 -0.01893 -0.01575 0.00071 A11 A12 A13 A14 D1 A11 0.79267 A12 0.14355 0.29836 A13 -0.01224 0.00571 0.26256 A14 -0.01432 -0.02225 0.09019 0.26320 D1 0.00384 0.00009 -0.00152 0.00071 0.15940 D2 -0.06480 -0.00258 0.00340 -0.00215 0.10332 D3 -0.00714 -0.00139 0.00212 0.00271 -0.00093 D4 0.01028 0.00029 -0.00264 -0.00227 0.00214 D5 -0.00027 0.00037 -0.00014 -0.00073 0.01729 D6 0.04137 -0.00736 0.01245 0.00226 -0.00190 D7 0.00876 0.00665 -0.03363 -0.04014 -0.00903 D8 -0.28651 -0.03122 0.03230 -0.04184 0.04326 D9 0.00479 0.01802 0.00030 0.00064 -0.00035 D10 0.18645 -0.03002 -0.01920 -0.05447 0.00661 D11 0.02865 0.02708 -0.00391 0.00453 -0.00075 D12 -0.08487 0.00560 -0.02192 -0.05111 0.00262 D13 -0.04472 0.00696 0.05552 0.01378 -0.00546 D2 D3 D4 D5 D6 D2 0.23004 D3 -0.00172 0.15182 D4 -0.00388 -0.03148 0.13668 D5 0.03667 -0.01988 -0.01526 0.09906 D6 0.00190 0.00026 -0.00327 0.00005 0.88910 D7 0.12179 -0.10372 -0.04684 -0.00216 -0.89565 D8 0.19677 -0.00453 0.00021 -0.00357 0.25755 D9 -0.00076 0.00055 -0.00419 -0.00095 0.22589 D10 0.04985 -0.01363 0.01544 0.00003 0.00521 D11 0.00054 -0.00008 -0.00033 -0.00176 0.00269 D12 -0.00307 0.00026 0.00188 0.00020 -0.00711 D13 0.02158 0.00135 -0.00457 -0.00102 0.00612 D7 D8 D9 D10 D11 D7 2.05980 D8 0.05853 0.97479 D9 -0.20327 -0.13889 0.26563 D10 0.75329 0.31018 0.02493 1.10914 D11 -0.00365 0.00120 0.00321 -0.06297 0.09909 D12 0.00726 0.03958 -0.00348 0.00045 -0.01600 D13 0.05473 0.15497 0.00246 0.16170 -0.01854 D12 D13 D12 0.14491 D13 -0.04532 0.17479 ANGLE THETA= 144.26306 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 100 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04924 -0.00038 0.00000 -0.00076 -0.00076 2.04848 B2 2.04735 0.00017 0.00000 0.00034 0.00034 2.04769 B3 2.84419 0.00001 0.00000 0.00002 0.00002 2.84420 B4 2.48849 -0.00001 0.00000 -0.00002 -0.00002 2.48847 B5 2.02336 0.00061 0.00000 0.00116 0.00116 2.02452 B6 2.03046 -0.00041 0.00000 -0.00079 -0.00079 2.02967 B7 2.03339 -0.00012 0.00000 -0.00021 -0.00021 2.03318 B8 6.10606 0.00002 0.00000 -0.00006 -0.00006 6.10600 B9 5.24421 0.00004 0.00000 0.00000 0.00000 5.24421 B10 2.48846 -0.00001 0.00000 0.00000 0.00000 2.48847 B11 2.02451 0.00006 0.00000 0.00011 0.00011 2.02462 B12 2.84419 0.00000 0.00000 0.00001 0.00001 2.84421 B13 2.03337 -0.00010 0.00000 -0.00019 -0.00019 2.03318 B14 2.04806 0.00015 0.00000 0.00031 0.00031 2.04837 B15 2.04863 -0.00041 0.00000 -0.00082 -0.00082 2.04781 A1 1.88564 0.00000 0.00000 0.00001 0.00001 1.88565 A2 1.93226 0.00000 0.00000 -0.00002 -0.00002 1.93224 A3 2.14761 0.00000 0.00000 0.00003 0.00003 2.14764 A4 2.12799 -0.00002 0.00000 -0.00006 -0.00006 2.12793 A5 2.13010 0.00002 0.00000 0.00007 0.00007 2.13017 A6 2.03577 -0.00001 0.00000 -0.00003 -0.00003 2.03574 A7 1.85153 0.00006 0.00000 0.00007 0.00007 1.85160 A8 1.52562 0.00001 0.00000 0.00003 0.00003 1.52565 A9 1.52555 0.00005 0.00000 0.00006 0.00006 1.52561 A10 1.35336 0.00002 0.00000 0.00005 0.00005 1.35341 A11 2.14778 -0.00004 0.00000 -0.00006 -0.00006 2.14771 A12 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A13 1.93886 -0.00001 0.00000 -0.00003 -0.00003 1.93883 A14 1.93220 0.00001 0.00000 0.00004 0.00004 1.93225 D1 2.12663 0.00001 0.00000 0.00002 0.00002 2.12665 D2 0.66015 -0.00001 0.00000 0.00001 0.00001 0.66016 D3 -0.12503 -0.00002 0.00000 -0.00015 -0.00015 -0.12518 D4 3.01991 -0.00001 0.00000 -0.00008 -0.00008 3.01983 D5 3.00956 -0.00001 0.00000 -0.00011 -0.00011 3.00945 D6 1.14693 -0.00002 0.00000 -0.00009 -0.00009 1.14683 D7 1.15926 0.00000 0.00000 -0.00007 -0.00007 1.15920 D8 -0.96503 0.00003 0.00000 0.00005 0.00005 -0.96498 D9 1.19056 0.00002 0.00000 0.00007 0.00007 1.19063 D10 1.15922 -0.00001 0.00000 -0.00005 -0.00005 1.15917 D11 -1.84621 0.00000 0.00000 0.00004 0.00004 -1.84617 D12 -3.52794 0.00001 0.00000 0.00005 0.00005 -3.52789 D13 0.66019 0.00000 0.00000 0.00003 0.00003 0.66021 Item Value Threshold Pt 45 Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.001159 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in energy=-6.781100D-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 H 1 1.084008( 1) 3 3 H 1 1.083590( 2) 2 108.040( 16) 4 4 C 1 1.505088( 3) 3 110.709( 17) 2 121.848( 30) 0 5 5 C 4 1.316841( 4) 1 123.051( 18) 3 37.824( 31) 0 6 6 H 5 1.071328( 5) 4 121.921( 19) 1 -7.172( 32) 0 7 7 H 5 1.074054( 6) 4 122.050( 20) 1 173.023( 33) 0 8 8 H 4 1.075912( 7) 1 116.639( 21) 5 172.429( 34) 0 9 9 H 5 3.231156( 8) 4 106.089( 22) 1 65.709( 35) 0 10 10 C 5 2.775116( 9) 4 87.414( 23) 1 66.417( 36) 0 11 11 C 10 1.316840( 10) 5 87.411( 24) 4 -55.289( 37) 0 12 12 H 10 1.071381( 11) 5 77.545( 25) 4 68.218( 38) 0 13 13 C 11 1.505089( 12) 10 123.055( 26) 5 66.416( 39) 0 14 14 H 11 1.075912( 13) 10 119.876( 27) 5 -105.778( 40) 0 15 15 H 13 1.083949( 14) 11 111.087( 28) 10 -202.133( 41) 0 16 16 H 13 1.083655( 15) 11 110.710( 29) 10 37.827( 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 1 0 0.000000 0.000000 1.084008 3 1 0 1.030323 0.000000 -0.335562 4 6 0 -0.736117 1.195892 -0.541537 5 6 0 -0.540371 1.671263 -1.753880 6 1 0 0.239026 1.300658 -2.388653 7 1 0 -1.149681 2.454896 -2.164067 8 1 0 -1.535455 1.585329 0.064256 9 1 0 -1.569615 -0.616895 -3.789895 10 6 0 -1.628209 -0.691849 -2.720095 11 6 0 -0.718409 -1.329762 -2.013414 12 1 0 -2.473121 -0.219147 -2.261254 13 6 0 -0.692992 -1.321098 -0.508565 14 1 0 0.122513 -1.784040 -2.507449 15 1 0 -0.146056 -2.173759 -0.122850 16 1 0 -1.699222 -1.358777 -0.108079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084008 0.000000 3 H 1.083590 1.754065 0.000000 4 C 1.505088 2.148121 2.143104 0.000000 5 C 2.482180 3.337473 2.696632 1.316841 0.000000 6 H 2.730294 3.715940 2.555981 2.091343 1.071328 7 H 3.468640 4.230634 3.757973 2.094929 1.074054 8 H 2.207944 2.431210 3.042423 1.075912 2.074414 9 H 4.148199 5.157439 4.367225 3.812183 3.231156 10 C 3.244787 4.195345 3.637643 3.017534 2.775116 11 C 2.517581 3.446506 2.764329 2.923297 3.017484 12 H 3.358217 4.165948 4.003802 2.824348 2.750746 13 C 1.576127 2.182161 2.178312 2.517575 3.244739 14 H 3.079790 4.012028 2.953643 3.671790 3.598111 15 H 2.182121 2.490595 2.480795 3.446450 4.195228 16 H 2.178373 2.480866 3.057522 2.764379 3.637683 6 7 8 9 10 6 H 0.000000 7 H 1.819673 0.000000 8 H 3.040819 2.422889 0.000000 9 H 2.985242 3.500794 4.439081 0.000000 10 C 2.750729 3.231124 3.598160 1.074022 0.000000 11 C 2.824286 3.812129 3.671789 2.094902 1.316840 12 H 3.111555 2.985204 3.089231 1.819689 1.071381 13 C 3.358123 4.148178 3.079803 3.468645 2.482227 14 H 3.089182 4.439027 4.551392 2.422848 2.074398 15 H 4.165780 5.157352 4.012004 4.230552 3.337442 16 H 4.003800 4.367285 2.953689 3.758053 2.696751 11 12 13 14 15 11 C 0.000000 12 H 2.091388 0.000000 13 C 1.505089 2.730398 0.000000 14 H 1.075912 3.040857 2.207917 0.000000 15 H 2.148058 3.715980 1.083949 2.431116 0.000000 16 H 2.143161 2.556138 1.083655 3.042457 1.754063 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.0397 H2-C1-C4=111.0882 H3-C1-C4=110.7089 C1-C4-C5=123.0509 C4-C5-H6=121.9214 C4-C5-H7=122.0496 H6-C5-H7=116.0288 C1-C4-H8=116.6394 C5-C4-H8=119.8771 C4-C5-H9=106.0888 H6-C5-H9= 67.2577 H7-C5-H9= 95.4697 C4-C5-C10= 87.4135 H6-C5-C10= 77.5441 H7-C5-C10=105.4225 H9-C5-C10= 18.6884 C5-C10-C11= 87.4112 C5-C10-H12= 77.5446 C11-C10-H12=121.9214 C10-C11-C13=123.0549 C10-C11-H14=119.8756 C13-C11-H14=116.6369 C11-C13-H15=111.0866 C11-C13-H16=110.7095 H15-C13-H16=108.0391 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 -0.759402 1.215983 -0.210919 2 1 0 -1.231915 2.108495 0.183070 3 1 0 -0.816830 1.255368 -1.292269 4 6 0 -1.427825 -0.026746 0.312650 5 6 0 -1.355454 -1.192053 -0.296358 6 1 0 -0.907453 -1.298846 -1.263640 7 1 0 -1.744234 -2.090831 0.144824 8 1 0 -1.875787 0.041082 1.288517 9 1 0 1.744555 -2.090585 -0.144856 10 6 0 1.355630 -1.191915 0.296338 11 6 0 1.427817 -0.026573 -0.312625 12 1 0 0.907626 -1.298822 1.263665 13 6 0 0.759229 1.216085 0.210907 14 1 0 1.875774 0.041334 -1.288489 15 1 0 1.231615 2.108581 -0.183106 16 1 0 0.816677 1.255537 1.292319 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6151444 3.5661302 2.2958158 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 228.5134181714 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) = -231.677684956 A.U. after 7 cycles Convg = 0.9640D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080974 -0.000188523 -0.001895313 2 1 0.000216978 -0.000053911 -0.000186770 3 1 -0.000031054 -0.000010152 -0.000328044 4 6 0.000779016 0.002393719 0.001870945 5 6 0.003586878 0.010604649 0.005667297 6 1 0.000156828 0.000875435 0.000209558 7 1 0.000639583 0.001366049 0.000973852 8 1 0.000215369 0.000155142 0.000371456 9 1 -0.000426381 -0.001693563 -0.000428417 10 6 -0.003193263 -0.011257106 -0.004470227 11 6 -0.000384575 -0.003002000 -0.000825654 12 1 -0.000246237 -0.000704074 -0.000550938 13 6 -0.001031475 0.001596775 -0.000484634 14 1 -0.000032137 -0.000440618 0.000117181 15 1 -0.000234384 0.000081137 0.000101453 16 1 -0.000096120 0.000277043 -0.000141745 ------------------------------------------------------------------- Cartesian Forces: Max 0.011257106 RMS 0.002702033 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000187( 1) 3 H 1 0.000072( 2) 2 -0.000444( 16) 4 C 1 -0.000536( 3) 3 -0.000593( 17) 2 0.000105( 30) 0 5 C 4 -0.001171( 4) 1 -0.007509( 18) 3 -0.000833( 31) 0 6 H 5 -0.000313( 5) 4 0.000744( 19) 1 -0.001333( 32) 0 7 H 5 0.000262( 6) 4 -0.001071( 20) 1 0.002918( 33) 0 8 H 4 0.000105( 7) 1 -0.000371( 21) 5 0.000736( 34) 0 9 H 5 0.001605( 8) 4 -0.004608( 22) 1 -0.001737( 35) 0 10 C 5 0.015675( 9) 4 0.004271( 23) 1 -0.002872( 36) 0 11 C 10 -0.001170( 10) 5 0.002740( 24) 4 0.007478( 37) 0 12 H 10 -0.000352( 11) 5 0.001683( 25) 4 0.000416( 38) 0 13 C 11 -0.000537( 12) 10 -0.007106( 26) 5 -0.002357( 39) 0 14 H 11 0.000107( 13) 10 0.000471( 27) 5 -0.000669( 40) 0 15 H 13 -0.000146( 14) 11 0.000330( 28) 10 -0.000299( 41) 0 16 H 13 0.000027( 15) 11 -0.000331( 29) 10 -0.000539( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.015675362 RMS 0.003439227 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 45 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38399 B2 0.00999 0.38780 B3 0.00516 0.00267 0.50990 B4 0.00318 0.00176 0.05213 0.58964 B5 0.00019 0.00315 -0.00074 0.00019 0.40199 B6 0.00049 -0.00255 0.00090 0.00981 0.00220 B7 0.00073 -0.00129 0.00851 0.00707 -0.00079 B8 -0.00299 0.00304 -0.00198 -0.00466 -0.00149 B9 0.00862 -0.00493 -0.03162 0.05909 0.00325 B10 -0.00118 0.00270 -0.01459 -0.00386 0.00250 B11 -0.00084 0.00324 -0.00531 -0.00009 0.00096 B12 -0.00363 0.00116 -0.03848 -0.02110 -0.00012 B13 -0.00027 -0.00142 0.00233 0.00179 -0.00070 B14 0.00385 -0.00137 -0.00598 0.00248 0.00056 B15 -0.00748 0.00564 0.00312 0.00096 -0.00049 A1 0.00321 0.02085 -0.02261 -0.03190 -0.00136 A2 -0.01288 0.01601 0.01514 -0.01575 0.00301 A3 0.02190 -0.01242 0.07321 0.17707 -0.00538 A4 -0.00132 0.00225 0.00030 0.03189 0.00253 A5 0.00221 -0.00026 0.01197 0.03324 -0.02151 A6 -0.00053 0.00407 0.04091 -0.03811 -0.00530 A7 -0.00721 0.02151 -0.03282 -0.08814 -0.01587 A8 0.04207 -0.03930 -0.03592 0.38925 0.03986 A9 0.01999 -0.00635 -0.12573 0.14921 0.01115 A10 0.00171 -0.00048 0.00762 -0.00770 -0.00079 A11 0.00549 -0.00152 -0.07541 0.01031 0.00448 A12 0.00128 -0.00104 -0.00082 0.00251 0.00037 A13 0.00262 -0.00264 0.01557 -0.00663 -0.00011 A14 -0.00245 0.00243 0.00262 -0.00081 -0.00102 D1 0.00705 0.00052 0.01244 -0.01374 0.00089 D2 -0.00868 0.00246 0.00030 -0.04660 -0.00439 D3 -0.00140 0.00155 -0.00979 0.01729 0.01579 D4 -0.00020 0.00122 0.00555 -0.00658 -0.00608 D5 -0.00079 0.00053 -0.00317 0.01090 0.00222 D6 0.00623 -0.00244 0.00537 -0.01296 -0.00693 D7 0.00404 -0.00504 0.02398 0.11802 -0.00019 D8 -0.00393 -0.00050 0.06976 -0.09057 -0.00954 D9 -0.00128 0.00124 -0.00204 -0.00261 -0.00153 D10 0.01486 -0.00925 -0.03330 0.01447 0.00858 D11 0.00148 -0.00185 0.00223 -0.00154 -0.00128 D12 0.00257 -0.00260 0.02700 0.02520 0.00154 D13 0.00153 -0.00127 0.00705 -0.03738 -0.00148 B6 B7 B8 B9 B10 B6 0.39282 B7 0.00109 0.38800 B8 0.00010 -0.00496 0.13445 B9 0.00273 0.00573 -0.04393 0.22200 B10 0.00255 -0.00002 -0.01133 0.06845 0.59683 B11 0.00001 0.00044 0.00822 -0.00249 0.00442 B12 -0.00133 0.00085 -0.00196 -0.03327 0.04567 B13 -0.00010 -0.00129 -0.00588 0.00814 0.00746 B14 0.00054 0.00052 0.00040 0.00297 0.00584 B15 -0.00039 0.00027 0.00187 0.00017 -0.00158 A1 -0.00182 0.00155 -0.00526 -0.00523 -0.01087 A2 -0.00252 0.00753 -0.00432 -0.00507 -0.00423 A3 0.01395 -0.01907 0.01612 0.07786 0.01384 A4 -0.01957 0.00453 -0.00344 -0.00884 -0.01006 A5 0.00383 -0.00151 -0.00298 -0.00824 -0.00869 A6 0.00181 0.00138 0.00063 -0.00264 -0.00034 A7 0.01082 -0.00178 0.87591 -0.12935 -0.07836 A8 -0.00284 0.00705 -0.77212 0.59796 0.23088 A9 0.01299 0.00046 0.10673 0.49735 0.26531 A10 0.00106 0.00143 0.00094 0.04073 -0.02999 A11 0.00454 0.00194 0.01323 0.08419 0.21538 A12 0.00025 0.00069 -0.00158 0.00239 0.04248 A13 -0.00003 0.00091 -0.00340 -0.00680 -0.01108 A14 0.00020 -0.00104 -0.00404 -0.00558 -0.00286 D1 0.00224 0.00038 -0.00010 -0.00734 0.02659 D2 -0.00055 -0.00176 -0.00210 0.01214 -0.01304 D3 0.00832 0.00036 0.00767 -0.04312 0.00834 D4 -0.00979 -0.00170 -0.00484 0.02626 0.00175 D5 -0.00133 0.00570 0.00043 -0.00065 0.00033 D6 0.00390 0.00505 -0.02728 0.01122 0.04829 D7 0.00352 -0.00264 0.07641 0.21486 -0.04571 D8 -0.00076 -0.00007 0.00215 -0.01781 -0.09425 D9 -0.00054 -0.00133 -0.00164 -0.00310 0.03294 D10 0.00218 0.00166 0.06475 0.19389 0.11307 D11 0.00058 0.00086 0.00734 -0.00843 0.00002 D12 0.00124 0.00143 -0.00169 -0.00551 -0.01461 D13 -0.00217 -0.00017 -0.00078 0.01760 -0.03195 B11 B12 B13 B14 B15 B11 0.39710 B12 -0.00299 0.51700 B13 0.00040 0.00732 0.38680 B14 -0.00139 0.00079 0.00209 0.39065 B15 0.00192 0.00426 -0.00063 0.00831 0.38176 A1 -0.00100 0.02171 -0.00062 -0.00079 0.00148 A2 -0.00156 0.00700 -0.00012 -0.00228 0.00654 A3 -0.00210 -0.08431 0.00500 0.00349 0.00968 A4 0.00139 0.00414 -0.00150 -0.00032 0.00000 A5 -0.00096 0.00482 0.00034 -0.00103 0.00143 A6 0.00005 -0.00028 -0.00006 -0.00084 0.00179 A7 0.03822 -0.02706 0.00634 0.01466 -0.02777 A8 -0.02063 -0.12836 -0.00173 0.00651 0.04849 A9 0.02618 -0.08793 -0.00116 0.02996 0.00485 A10 -0.01383 0.00856 -0.00177 0.00067 -0.00148 A11 -0.00196 0.02890 -0.02119 0.01784 -0.00909 A12 0.00359 -0.04044 0.00211 0.00091 -0.00341 A13 -0.00218 0.04507 -0.00122 0.00032 -0.01351 A14 0.00284 0.04449 0.00425 -0.01729 -0.00009 D1 -0.00288 0.02528 0.00159 0.00045 -0.00152 D2 0.00054 0.03694 -0.00076 0.00098 -0.00567 D3 0.00027 -0.00730 -0.00128 -0.00025 -0.00102 D4 0.00255 0.00291 -0.00138 0.00124 -0.00043 D5 0.00216 -0.00154 -0.00061 0.00037 0.00028 D6 -0.04458 0.02063 0.00252 0.00091 0.00590 D7 0.05739 -0.05734 0.00062 0.00992 -0.00252 D8 -0.01824 0.08465 -0.00806 -0.00360 0.00001 D9 0.00129 -0.00383 0.00300 0.00068 -0.00037 D10 0.01625 0.02389 0.00628 0.00969 0.00991 D11 -0.00213 -0.00842 -0.00521 0.00002 -0.00025 D12 -0.00515 -0.00628 0.00256 0.00694 0.01221 D13 0.00044 0.00680 -0.00271 -0.01293 -0.00815 A1 A2 A3 A4 A5 A1 0.26022 A2 0.11670 0.28457 A3 -0.07182 -0.02354 0.79230 A4 0.00025 0.00072 -0.03643 0.26604 A5 -0.00399 -0.00437 0.02229 0.09231 0.26339 A6 0.00479 0.02325 0.13784 -0.02195 0.00620 A7 -0.01604 -0.02334 0.05342 0.00574 0.00066 A8 -0.09016 -0.02618 0.71268 -0.03255 -0.03229 A9 -0.08049 -0.05767 0.50624 -0.03767 -0.05116 A10 -0.00430 -0.00382 0.01160 -0.00512 0.00160 A11 -0.01568 0.00708 0.13294 -0.01598 -0.01557 A12 -0.00008 0.00107 0.00521 -0.00164 -0.00004 A13 -0.00136 -0.00277 -0.01782 0.00075 0.00069 A14 -0.00003 0.00049 0.00710 -0.00060 -0.00041 D1 -0.02739 -0.05798 -0.07506 -0.00547 -0.00140 D2 0.03891 -0.03082 -0.14035 0.00052 0.00098 D3 0.00391 0.00348 -0.01288 -0.01253 -0.05087 D4 -0.00600 -0.00218 0.00481 0.04881 0.01821 D5 0.00468 -0.01074 -0.02974 -0.00468 0.00404 D6 0.00085 -0.00063 -0.00957 0.00082 0.00548 D7 -0.03769 -0.06086 0.22815 -0.03626 -0.00236 D8 0.02320 -0.04058 -0.31147 0.01142 0.00643 D9 -0.00104 -0.00125 0.00582 0.00007 0.00064 D10 -0.03032 -0.04533 0.05753 -0.02093 -0.02249 D11 0.00042 0.00116 -0.00021 0.00115 0.00036 D12 -0.00467 0.00009 0.00598 -0.00341 -0.00232 D13 0.00642 -0.00283 -0.06441 0.00592 0.00482 A6 A7 A8 A9 A10 A6 0.29831 A7 0.00027 9.35087 A8 -0.00595 -8.74475 11.30220 A9 -0.00927 0.50976 2.15736 3.21309 A10 -0.00119 -0.04372 0.08811 0.08444 0.19626 A11 -0.00490 0.11033 0.38369 0.75835 0.01281 A12 0.00026 -0.00829 0.01361 -0.00176 -0.00554 A13 0.00079 0.00319 -0.06487 -0.09477 -0.00152 A14 -0.00060 -0.02698 -0.01396 -0.03336 -0.00228 D1 -0.00080 -0.01556 -0.09643 -0.01524 0.00102 D2 0.00131 0.00042 -0.14575 -0.02408 -0.00283 D3 -0.00887 0.02150 0.00366 -0.03026 -0.00772 D4 -0.00457 -0.01575 -0.00297 0.04177 -0.00642 D5 -0.02722 0.00433 -0.00053 0.00461 0.00056 D6 -0.00084 -0.12473 0.11884 -0.10286 0.06583 D7 -0.00151 0.47372 0.81848 1.32236 -0.03049 D8 0.00477 0.23333 -0.52000 -0.29356 0.04136 D9 0.00006 -0.11438 0.16658 0.00540 -0.00470 D10 -0.00211 0.34320 0.88753 1.32839 0.00808 D11 -0.00021 -0.02793 0.01880 -0.01390 -0.02670 D12 0.00054 -0.03130 0.00964 -0.11026 0.00165 D13 0.00138 0.03889 -0.01916 -0.01561 0.00073 A11 A12 A13 A14 D1 A11 0.79242 A12 0.14358 0.29837 A13 -0.01229 0.00571 0.26255 A14 -0.01439 -0.02225 0.09018 0.26319 D1 0.00383 0.00011 -0.00153 0.00069 0.15942 D2 -0.06480 -0.00259 0.00341 -0.00214 0.10330 D3 -0.00708 -0.00140 0.00213 0.00273 -0.00093 D4 0.01036 0.00028 -0.00262 -0.00225 0.00214 D5 -0.00019 0.00036 -0.00013 -0.00071 0.01730 D6 0.04122 -0.00725 0.01238 0.00216 -0.00179 D7 0.00837 0.00651 -0.03364 -0.04012 -0.00929 D8 -0.28638 -0.03121 0.03232 -0.04183 0.04330 D9 0.00485 0.01801 0.00032 0.00066 -0.00036 D10 0.18614 -0.03005 -0.01924 -0.05450 0.00651 D11 0.02861 0.02709 -0.00392 0.00451 -0.00074 D12 -0.08477 0.00561 -0.02191 -0.05110 0.00265 D13 -0.04471 0.00696 0.05552 0.01379 -0.00547 D2 D3 D4 D5 D6 D2 0.23005 D3 -0.00172 0.15180 D4 -0.00388 -0.03150 0.13665 D5 0.03667 -0.01990 -0.01528 0.09904 D6 0.00182 0.00030 -0.00323 0.00013 0.88961 D7 0.12196 -0.10363 -0.04670 -0.00209 -0.89710 D8 0.19674 -0.00455 0.00017 -0.00361 0.25782 D9 -0.00075 0.00054 -0.00421 -0.00097 0.22586 D10 0.04992 -0.01356 0.01554 0.00011 0.00458 D11 0.00053 -0.00007 -0.00032 -0.00174 0.00271 D12 -0.00309 0.00023 0.00185 0.00018 -0.00690 D13 0.02159 0.00135 -0.00457 -0.00102 0.00610 D7 D8 D9 D10 D11 D7 2.06175 D8 0.05829 0.97480 D9 -0.20304 -0.13894 0.26562 D10 0.75376 0.31018 0.02506 1.10911 D11 -0.00383 0.00124 0.00321 -0.06307 0.09908 D12 0.00712 0.03958 -0.00352 0.00046 -0.01597 D13 0.05481 0.15496 0.00246 0.16173 -0.01854 D12 D13 D12 0.14490 D13 -0.04533 0.17479 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 147.72075 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04848 0.00000 0.00000 -0.00001 0.00000 2.04847 B2 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 B3 2.84420 0.00000 0.00000 0.00000 0.00000 2.84420 B4 2.48847 0.00000 0.00000 0.00000 0.00000 2.48847 B5 2.02452 -0.00001 0.00000 -0.00001 -0.00001 2.02451 B6 2.02967 0.00000 0.00000 0.00000 0.00000 2.02967 B7 2.03318 0.00000 0.00000 0.00000 0.00000 2.03318 B8 6.10600 -0.00001 -0.00002 -0.00003 -0.00005 6.10595 B9 5.24421 0.00000 -0.00001 0.00001 -0.00001 5.24420 B10 2.48847 0.00000 0.00000 -0.00001 -0.00001 2.48846 B11 2.02462 0.00000 0.00000 0.00000 0.00000 2.02462 B12 2.84421 0.00000 0.00000 0.00000 0.00000 2.84421 B13 2.03318 0.00000 0.00000 0.00000 0.00000 2.03318 B14 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 B15 2.04781 0.00000 0.00000 -0.00001 -0.00001 2.04780 A1 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A2 1.93224 0.00000 0.00000 0.00000 0.00000 1.93224 A3 2.14764 0.00000 0.00000 0.00000 0.00000 2.14765 A4 2.12793 0.00000 0.00000 0.00000 0.00000 2.12793 A5 2.13017 0.00000 0.00000 0.00001 0.00001 2.13018 A6 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 A7 1.85160 -0.00001 0.00000 0.00000 0.00000 1.85160 A8 1.52565 0.00000 0.00000 0.00000 0.00000 1.52566 A9 1.52561 0.00000 0.00000 0.00000 0.00000 1.52561 A10 1.35341 0.00000 0.00000 0.00000 0.00001 1.35341 A11 2.14771 0.00000 0.00000 0.00001 0.00001 2.14772 A12 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A13 1.93883 0.00000 0.00000 0.00001 0.00001 1.93883 A14 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 D1 2.12665 0.00000 0.00000 0.00002 0.00002 2.12667 D2 0.66016 0.00000 0.00000 -0.00001 -0.00001 0.66015 D3 -0.12518 0.00000 0.00000 0.00000 0.00000 -0.12519 D4 3.01983 0.00000 0.00000 -0.00001 -0.00001 3.01982 D5 3.00945 0.00000 0.00000 -0.00001 -0.00001 3.00944 D6 1.14683 0.00001 0.00000 0.00001 0.00001 1.14684 D7 1.15920 0.00000 0.00000 0.00000 0.00000 1.15920 D8 -0.96498 0.00000 0.00000 0.00000 0.00000 -0.96497 D9 1.19063 0.00000 0.00000 -0.00001 -0.00001 1.19062 D10 1.15917 0.00000 0.00000 0.00000 0.00000 1.15917 D11 -1.84617 0.00000 0.00000 0.00001 0.00001 -1.84616 D12 -3.52789 0.00000 0.00000 0.00000 0.00000 -3.52789 D13 0.66021 0.00000 0.00000 -0.00001 0.00000 0.66021 Item Value Threshold Pt 45 Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in energy=-3.398991D-10 Optimization completed. -- Optimized point # 45 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.084 -DE/DX = -0.0002 ! ! B2 1.0836 -DE/DX = 0.0001 ! ! B3 1.5051 -DE/DX = -0.0005 ! ! B4 1.3168 -DE/DX = -0.0012 ! ! B5 1.0713 -DE/DX = -0.0003 ! ! B6 1.0741 -DE/DX = 0.0003 ! ! B7 1.0759 -DE/DX = 0.0001 ! ! B8 3.2311 -DE/DX = 0.0016 ! ! B9 2.7751 -DE/DX = 0.0157 ! ! B10 1.3168 -DE/DX = -0.0012 ! ! B11 1.0714 -DE/DX = -0.0004 ! ! B12 1.5051 -DE/DX = -0.0005 ! ! B13 1.0759 -DE/DX = 0.0001 ! ! B14 1.0839 -DE/DX = -0.0001 ! ! B15 1.0837 -DE/DX = 0.0 ! ! A1 108.0399 -DE/DX = -0.0004 ! ! A2 110.7092 -DE/DX = -0.0006 ! ! A3 123.051 -DE/DX = -0.0075 ! ! A4 121.9212 -DE/DX = 0.0007 ! ! A5 122.0501 -DE/DX = -0.0011 ! ! A6 116.6395 -DE/DX = -0.0004 ! ! A7 106.0888 -DE/DX = -0.0046 ! ! A8 87.4136 -DE/DX = 0.0043 ! ! A9 87.4113 -DE/DX = 0.0027 ! ! A10 77.5449 -DE/DX = 0.0017 ! ! A11 123.0552 -DE/DX = -0.0071 ! ! A12 119.8756 -DE/DX = 0.0005 ! ! A13 111.0869 -DE/DX = 0.0003 ! ! A14 110.7095 -DE/DX = -0.0003 ! ! D1 121.8493 -DE/DX = 0.0001 ! ! D2 37.8236 -DE/DX = -0.0008 ! ! D3 -7.1727 -DE/DX = -0.0013 ! ! D4 173.0227 -DE/DX = 0.0029 ! ! D5 172.428 -DE/DX = 0.0007 ! ! D6 65.7092 -DE/DX = -0.0017 ! ! D7 66.4171 -DE/DX = -0.0029 ! ! D8 -55.2889 -DE/DX = 0.0075 ! ! D9 68.2174 -DE/DX = 0.0004 ! ! D10 66.4155 -DE/DX = -0.0024 ! ! D11 -105.7769 -DE/DX = -0.0007 ! ! D12 -202.1331 -DE/DX = -0.0003 ! ! D13 37.8271 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.62204 NET REACTION COORDINATE UP TO THIS POINT = 4.49578 # OF POINTS ALONG THE PATH = 45 # 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 H 1 1.083766( 1) 3 3 H 1 1.083731( 2) 2 108.023( 16) 4 4 C 1 1.505344( 3) 3 110.677( 17) 2 121.758( 30) 0 5 5 C 4 1.316756( 4) 1 123.109( 18) 3 37.551( 31) 0 6 6 H 5 1.071816( 5) 4 121.912( 19) 1 -6.834( 32) 0 7 7 H 5 1.073750( 6) 4 122.044( 20) 1 173.298( 33) 0 8 8 H 4 1.075848( 7) 1 116.619( 21) 5 172.712( 34) 0 9 9 H 5 3.253723( 8) 4 105.644( 22) 1 65.700( 35) 0 10 10 C 5 2.793010( 9) 4 87.141( 23) 1 66.432( 36) 0 11 11 C 10 1.316757( 10) 5 87.139( 24) 4 -55.239( 37) 0 12 12 H 10 1.071505( 11) 5 77.424( 25) 4 68.364( 38) 0 13 13 C 11 1.505347( 12) 10 123.110( 26) 5 66.431( 39) 0 14 14 H 11 1.075861( 13) 10 119.873( 27) 5 -106.054( 40) 0 15 15 H 13 1.084101( 14) 11 111.036( 28) 10 -202.480( 41) 0 16 16 H 13 1.083360( 15) 11 110.679( 29) 10 37.554( 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 1 0 0.000000 0.000000 1.083766 3 1 0 1.030556 0.000000 -0.335302 4 6 0 -0.734802 1.197517 -0.540443 5 6 0 -0.535048 1.678427 -1.749853 6 1 0 0.244193 1.307565 -2.385489 7 1 0 -1.140836 2.465929 -2.157037 8 1 0 -1.533908 1.586686 0.065714 9 1 0 -1.566951 -0.632674 -3.794530 10 6 0 -1.625944 -0.700864 -2.724444 11 6 0 -0.715286 -1.332508 -2.013405 12 1 0 -2.471469 -0.226025 -2.268662 13 6 0 -0.692858 -1.320036 -0.508276 14 1 0 0.126516 -1.788487 -2.504251 15 1 0 -0.147779 -2.172980 -0.120138 16 1 0 -1.699828 -1.356423 -0.110338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083766 0.000000 3 H 1.083731 1.753796 0.000000 4 C 1.505344 2.147565 2.143039 0.000000 5 C 2.483018 3.336583 2.696142 1.316756 0.000000 6 H 2.731284 3.715519 2.555652 2.091587 1.071816 7 H 3.469167 4.229080 3.756922 2.094542 1.073750 8 H 2.207887 2.430406 3.042180 1.075848 2.074227 9 H 4.153802 5.162691 4.371907 3.825068 3.253723 10 C 3.249230 4.199686 3.640906 3.027845 2.793010 11 C 2.518136 3.446690 2.763977 2.927631 3.027816 12 H 3.362451 4.171094 4.006638 2.833589 2.765108 13 C 1.575085 2.181088 2.177744 2.518108 3.249183 14 H 3.079929 4.011054 2.953017 3.676225 3.609193 15 H 2.181310 2.488587 2.481252 3.446956 4.199915 16 H 2.177492 2.480963 3.057039 2.763851 3.640746 6 7 8 9 10 6 H 0.000000 7 H 1.819974 0.000000 8 H 3.041043 2.422435 0.000000 9 H 3.005023 3.530481 4.452879 0.000000 10 C 2.765156 3.253592 3.609202 1.073878 0.000000 11 C 2.833554 3.824899 3.676217 2.094638 1.316757 12 H 3.120956 3.004940 3.100686 1.819832 1.071505 13 C 3.362481 4.153628 3.079913 3.469289 2.483027 14 H 3.100562 4.452729 4.555603 2.422509 2.074252 15 H 4.171289 5.162810 4.011357 4.229391 3.336841 16 H 4.006540 4.371707 2.953035 3.756959 2.696065 11 12 13 14 15 11 C 0.000000 12 H 2.091325 0.000000 13 C 1.505347 2.731168 0.000000 14 H 1.075861 3.040776 2.207880 0.000000 15 H 2.147770 3.715687 1.084101 2.430446 0.000000 16 H 2.142792 2.555699 1.083360 3.041880 1.753772 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.0229 H2-C1-C4=111.0398 H3-C1-C4=110.677 C1-C4-C5=123.1092 C4-C5-H6=121.9122 C4-C5-H7=122.0443 H6-C5-H7=116.0434 C1-C4-H8=116.6187 C5-C4-H8=119.8715 C4-C5-H9=105.6437 H6-C5-H9= 67.1777 H7-C5-H9= 95.9528 C4-C5-C10= 87.1407 H6-C5-C10= 77.4241 H7-C5-C10=105.7889 H9-C5-C10= 18.5171 C5-C10-C11= 87.1394 C5-C10-H12= 77.4243 C11-C10-H12=121.9122 C10-C11-C13=123.1097 C10-C11-H14=119.8728 C13-C11-H14=116.6169 C11-C13-H15=111.0356 C11-C13-H16=110.6794 H15-C13-H16=108.0233 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 0.758879 1.214929 0.210738 2 1 0 1.230936 2.107975 -0.181917 3 1 0 0.816668 1.252996 1.292258 4 6 0 1.429744 -0.026282 -0.314043 5 6 0 1.364784 -1.191527 0.295736 6 1 0 0.916373 -1.300544 1.263120 7 1 0 1.759155 -2.087823 -0.144791 8 1 0 1.877463 0.043643 -1.289803 9 1 0 -1.759425 -2.087777 0.144850 10 6 0 -1.364877 -1.191443 -0.295752 11 6 0 -1.429728 -0.026177 0.314000 12 1 0 -0.916608 -1.300492 -1.262854 13 6 0 -0.758749 1.214968 -0.210800 14 1 0 -1.877444 0.043838 1.289769 15 1 0 -1.230892 2.108295 0.182043 16 1 0 -0.816543 1.253081 -1.291946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6198115 3.5441778 2.2881043 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 228.3420980443 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) = -231.678283184 A.U. after 13 cycles Convg = 0.2065D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219946 -0.000109281 -0.002096113 2 1 0.000221329 -0.000049849 0.000013032 3 1 -0.000106495 -0.000009623 -0.000307447 4 6 0.000847063 0.002342593 0.001838786 5 6 0.003723418 0.009900894 0.005368617 6 1 -0.000062070 0.000965078 0.000396495 7 1 0.000476077 0.001448155 0.000852712 8 1 0.000157542 0.000164617 0.000395127 9 1 -0.000382136 -0.001603897 -0.000500350 10 6 -0.003034184 -0.010795915 -0.004176377 11 6 -0.000424447 -0.002979143 -0.000769503 12 1 -0.000216503 -0.000710812 -0.000552211 13 6 -0.000851730 0.001474420 -0.000570697 14 1 0.000012290 -0.000440678 0.000093908 15 1 -0.000275003 0.000134986 0.000073607 16 1 -0.000305097 0.000268455 -0.000059585 ------------------------------------------------------------------- Cartesian Forces: Max 0.010795915 RMS 0.002580507 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000013( 1) 3 H 1 -0.000006( 2) 2 -0.000453( 16) 4 C 1 -0.000561( 3) 3 -0.000599( 17) 2 0.000097( 30) 0 5 C 4 -0.001201( 4) 1 -0.007523( 18) 3 -0.000850( 31) 0 6 H 5 -0.000614( 5) 4 0.000724( 19) 1 -0.001318( 32) 0 7 H 5 0.000470( 6) 4 -0.001033( 20) 1 0.002758( 33) 0 8 H 4 0.000165( 7) 1 -0.000368( 21) 5 0.000699( 34) 0 9 H 5 0.001575( 8) 4 -0.003888( 22) 1 -0.001765( 35) 0 10 C 5 0.015186( 9) 4 0.003943( 23) 1 -0.002453( 36) 0 11 C 10 -0.001201( 10) 5 0.003009( 24) 4 0.007667( 37) 0 12 H 10 -0.000379( 11) 5 0.001660( 25) 4 0.000401( 38) 0 13 C 11 -0.000562( 12) 10 -0.007133( 26) 5 -0.002141( 39) 0 14 H 11 0.000154( 13) 10 0.000455( 27) 5 -0.000634( 40) 0 15 H 13 -0.000218( 14) 11 0.000327( 28) 10 -0.000310( 41) 0 16 H 13 0.000253( 15) 11 -0.000331( 29) 10 -0.000538( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.015185686 RMS 0.003360067 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 46 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38399 B2 0.00999 0.38780 B3 0.00516 0.00267 0.50990 B4 0.00318 0.00176 0.05213 0.58964 B5 0.00019 0.00315 -0.00074 0.00019 0.40199 B6 0.00049 -0.00255 0.00090 0.00981 0.00220 B7 0.00073 -0.00129 0.00851 0.00707 -0.00079 B8 -0.00299 0.00304 -0.00198 -0.00466 -0.00149 B9 0.00862 -0.00493 -0.03162 0.05909 0.00325 B10 -0.00118 0.00270 -0.01459 -0.00386 0.00250 B11 -0.00084 0.00324 -0.00531 -0.00009 0.00096 B12 -0.00363 0.00116 -0.03848 -0.02110 -0.00012 B13 -0.00027 -0.00142 0.00233 0.00179 -0.00070 B14 0.00385 -0.00137 -0.00598 0.00248 0.00056 B15 -0.00748 0.00564 0.00312 0.00096 -0.00049 A1 0.00321 0.02085 -0.02261 -0.03190 -0.00136 A2 -0.01288 0.01601 0.01514 -0.01575 0.00301 A3 0.02190 -0.01242 0.07321 0.17707 -0.00538 A4 -0.00132 0.00225 0.00030 0.03189 0.00253 A5 0.00221 -0.00026 0.01197 0.03324 -0.02151 A6 -0.00053 0.00407 0.04091 -0.03811 -0.00530 A7 -0.00721 0.02151 -0.03282 -0.08814 -0.01587 A8 0.04207 -0.03930 -0.03592 0.38925 0.03986 A9 0.01999 -0.00635 -0.12573 0.14921 0.01115 A10 0.00171 -0.00048 0.00762 -0.00770 -0.00079 A11 0.00549 -0.00152 -0.07541 0.01031 0.00448 A12 0.00128 -0.00104 -0.00082 0.00251 0.00037 A13 0.00262 -0.00264 0.01557 -0.00663 -0.00011 A14 -0.00245 0.00243 0.00262 -0.00081 -0.00102 D1 0.00705 0.00052 0.01244 -0.01374 0.00089 D2 -0.00868 0.00246 0.00030 -0.04660 -0.00439 D3 -0.00140 0.00155 -0.00979 0.01729 0.01579 D4 -0.00020 0.00122 0.00555 -0.00658 -0.00608 D5 -0.00079 0.00053 -0.00317 0.01090 0.00222 D6 0.00623 -0.00244 0.00537 -0.01296 -0.00693 D7 0.00404 -0.00504 0.02398 0.11802 -0.00019 D8 -0.00393 -0.00050 0.06976 -0.09057 -0.00954 D9 -0.00128 0.00124 -0.00204 -0.00261 -0.00153 D10 0.01486 -0.00925 -0.03330 0.01447 0.00858 D11 0.00148 -0.00185 0.00223 -0.00154 -0.00128 D12 0.00257 -0.00260 0.02700 0.02520 0.00154 D13 0.00153 -0.00127 0.00705 -0.03738 -0.00148 B6 B7 B8 B9 B10 B6 0.39282 B7 0.00109 0.38800 B8 0.00010 -0.00496 0.13445 B9 0.00273 0.00573 -0.04393 0.22200 B10 0.00255 -0.00002 -0.01133 0.06845 0.59683 B11 0.00001 0.00044 0.00822 -0.00249 0.00442 B12 -0.00133 0.00085 -0.00196 -0.03327 0.04567 B13 -0.00010 -0.00129 -0.00588 0.00814 0.00746 B14 0.00054 0.00052 0.00040 0.00297 0.00584 B15 -0.00039 0.00027 0.00187 0.00017 -0.00158 A1 -0.00182 0.00155 -0.00526 -0.00523 -0.01087 A2 -0.00252 0.00753 -0.00432 -0.00507 -0.00423 A3 0.01395 -0.01907 0.01612 0.07786 0.01384 A4 -0.01957 0.00453 -0.00344 -0.00884 -0.01006 A5 0.00383 -0.00151 -0.00298 -0.00824 -0.00869 A6 0.00181 0.00138 0.00063 -0.00264 -0.00034 A7 0.01082 -0.00178 0.87591 -0.12935 -0.07836 A8 -0.00284 0.00705 -0.77212 0.59796 0.23088 A9 0.01299 0.00046 0.10673 0.49735 0.26531 A10 0.00106 0.00143 0.00094 0.04073 -0.02999 A11 0.00454 0.00194 0.01323 0.08419 0.21538 A12 0.00025 0.00069 -0.00158 0.00239 0.04248 A13 -0.00003 0.00091 -0.00340 -0.00680 -0.01108 A14 0.00020 -0.00104 -0.00404 -0.00558 -0.00286 D1 0.00224 0.00038 -0.00010 -0.00734 0.02659 D2 -0.00055 -0.00176 -0.00210 0.01214 -0.01304 D3 0.00832 0.00036 0.00767 -0.04312 0.00834 D4 -0.00979 -0.00170 -0.00484 0.02626 0.00175 D5 -0.00133 0.00570 0.00043 -0.00065 0.00033 D6 0.00390 0.00505 -0.02728 0.01122 0.04829 D7 0.00352 -0.00264 0.07641 0.21486 -0.04571 D8 -0.00076 -0.00007 0.00215 -0.01781 -0.09425 D9 -0.00054 -0.00133 -0.00164 -0.00310 0.03294 D10 0.00218 0.00166 0.06475 0.19389 0.11307 D11 0.00058 0.00086 0.00734 -0.00843 0.00002 D12 0.00124 0.00143 -0.00169 -0.00551 -0.01461 D13 -0.00217 -0.00017 -0.00078 0.01760 -0.03195 B11 B12 B13 B14 B15 B11 0.39710 B12 -0.00299 0.51700 B13 0.00040 0.00732 0.38680 B14 -0.00139 0.00079 0.00209 0.39065 B15 0.00192 0.00426 -0.00063 0.00831 0.38176 A1 -0.00100 0.02171 -0.00062 -0.00079 0.00148 A2 -0.00156 0.00700 -0.00012 -0.00228 0.00654 A3 -0.00210 -0.08431 0.00500 0.00349 0.00968 A4 0.00139 0.00414 -0.00150 -0.00032 0.00000 A5 -0.00096 0.00482 0.00034 -0.00103 0.00143 A6 0.00005 -0.00028 -0.00006 -0.00084 0.00179 A7 0.03822 -0.02706 0.00634 0.01466 -0.02777 A8 -0.02063 -0.12836 -0.00173 0.00651 0.04849 A9 0.02618 -0.08793 -0.00116 0.02996 0.00485 A10 -0.01383 0.00856 -0.00177 0.00067 -0.00148 A11 -0.00196 0.02890 -0.02119 0.01784 -0.00909 A12 0.00359 -0.04044 0.00211 0.00091 -0.00341 A13 -0.00218 0.04507 -0.00122 0.00032 -0.01351 A14 0.00284 0.04449 0.00425 -0.01729 -0.00009 D1 -0.00288 0.02528 0.00159 0.00045 -0.00152 D2 0.00054 0.03694 -0.00076 0.00098 -0.00567 D3 0.00027 -0.00730 -0.00128 -0.00025 -0.00102 D4 0.00255 0.00291 -0.00138 0.00124 -0.00043 D5 0.00216 -0.00154 -0.00061 0.00037 0.00028 D6 -0.04458 0.02063 0.00252 0.00091 0.00590 D7 0.05739 -0.05734 0.00062 0.00992 -0.00252 D8 -0.01824 0.08465 -0.00806 -0.00360 0.00001 D9 0.00129 -0.00383 0.00300 0.00068 -0.00037 D10 0.01625 0.02389 0.00628 0.00969 0.00991 D11 -0.00213 -0.00842 -0.00521 0.00002 -0.00025 D12 -0.00515 -0.00628 0.00256 0.00694 0.01221 D13 0.00044 0.00680 -0.00271 -0.01293 -0.00815 A1 A2 A3 A4 A5 A1 0.26022 A2 0.11670 0.28457 A3 -0.07182 -0.02354 0.79230 A4 0.00025 0.00072 -0.03643 0.26604 A5 -0.00399 -0.00437 0.02229 0.09231 0.26339 A6 0.00479 0.02325 0.13784 -0.02195 0.00620 A7 -0.01604 -0.02334 0.05342 0.00574 0.00066 A8 -0.09016 -0.02618 0.71268 -0.03255 -0.03229 A9 -0.08049 -0.05767 0.50624 -0.03767 -0.05116 A10 -0.00430 -0.00382 0.01160 -0.00512 0.00160 A11 -0.01568 0.00708 0.13294 -0.01598 -0.01557 A12 -0.00008 0.00107 0.00521 -0.00164 -0.00004 A13 -0.00136 -0.00277 -0.01782 0.00075 0.00069 A14 -0.00003 0.00049 0.00710 -0.00060 -0.00041 D1 -0.02739 -0.05798 -0.07506 -0.00547 -0.00140 D2 0.03891 -0.03082 -0.14035 0.00052 0.00098 D3 0.00391 0.00348 -0.01288 -0.01253 -0.05087 D4 -0.00600 -0.00218 0.00481 0.04881 0.01821 D5 0.00468 -0.01074 -0.02974 -0.00468 0.00404 D6 0.00085 -0.00063 -0.00957 0.00082 0.00548 D7 -0.03769 -0.06086 0.22815 -0.03626 -0.00236 D8 0.02320 -0.04058 -0.31147 0.01142 0.00643 D9 -0.00104 -0.00125 0.00582 0.00007 0.00064 D10 -0.03032 -0.04533 0.05753 -0.02093 -0.02249 D11 0.00042 0.00116 -0.00021 0.00115 0.00036 D12 -0.00467 0.00009 0.00598 -0.00341 -0.00232 D13 0.00642 -0.00283 -0.06441 0.00592 0.00482 A6 A7 A8 A9 A10 A6 0.29831 A7 0.00027 9.35087 A8 -0.00595 -8.74475 11.30220 A9 -0.00927 0.50976 2.15736 3.21309 A10 -0.00119 -0.04372 0.08811 0.08444 0.19626 A11 -0.00490 0.11033 0.38369 0.75835 0.01281 A12 0.00026 -0.00829 0.01361 -0.00176 -0.00554 A13 0.00079 0.00319 -0.06487 -0.09477 -0.00152 A14 -0.00060 -0.02698 -0.01396 -0.03336 -0.00228 D1 -0.00080 -0.01556 -0.09643 -0.01524 0.00102 D2 0.00131 0.00042 -0.14575 -0.02408 -0.00283 D3 -0.00887 0.02150 0.00366 -0.03026 -0.00772 D4 -0.00457 -0.01575 -0.00297 0.04177 -0.00642 D5 -0.02722 0.00433 -0.00053 0.00461 0.00056 D6 -0.00084 -0.12473 0.11884 -0.10286 0.06583 D7 -0.00151 0.47372 0.81848 1.32236 -0.03049 D8 0.00477 0.23333 -0.52000 -0.29356 0.04136 D9 0.00006 -0.11438 0.16658 0.00540 -0.00470 D10 -0.00211 0.34320 0.88753 1.32839 0.00808 D11 -0.00021 -0.02793 0.01880 -0.01390 -0.02670 D12 0.00054 -0.03130 0.00964 -0.11026 0.00165 D13 0.00138 0.03889 -0.01916 -0.01561 0.00073 A11 A12 A13 A14 D1 A11 0.79242 A12 0.14358 0.29837 A13 -0.01229 0.00571 0.26255 A14 -0.01439 -0.02225 0.09018 0.26319 D1 0.00383 0.00011 -0.00153 0.00069 0.15942 D2 -0.06480 -0.00259 0.00341 -0.00214 0.10330 D3 -0.00708 -0.00140 0.00213 0.00273 -0.00093 D4 0.01036 0.00028 -0.00262 -0.00225 0.00214 D5 -0.00019 0.00036 -0.00013 -0.00071 0.01730 D6 0.04122 -0.00725 0.01238 0.00216 -0.00179 D7 0.00837 0.00651 -0.03364 -0.04012 -0.00929 D8 -0.28638 -0.03121 0.03232 -0.04183 0.04330 D9 0.00485 0.01801 0.00032 0.00066 -0.00036 D10 0.18614 -0.03005 -0.01924 -0.05450 0.00651 D11 0.02861 0.02709 -0.00392 0.00451 -0.00074 D12 -0.08477 0.00561 -0.02191 -0.05110 0.00265 D13 -0.04471 0.00696 0.05552 0.01379 -0.00547 D2 D3 D4 D5 D6 D2 0.23005 D3 -0.00172 0.15180 D4 -0.00388 -0.03150 0.13665 D5 0.03667 -0.01990 -0.01528 0.09904 D6 0.00182 0.00030 -0.00323 0.00013 0.88961 D7 0.12196 -0.10363 -0.04670 -0.00209 -0.89710 D8 0.19674 -0.00455 0.00017 -0.00361 0.25782 D9 -0.00075 0.00054 -0.00421 -0.00097 0.22586 D10 0.04992 -0.01356 0.01554 0.00011 0.00458 D11 0.00053 -0.00007 -0.00032 -0.00174 0.00271 D12 -0.00309 0.00023 0.00185 0.00018 -0.00690 D13 0.02159 0.00135 -0.00457 -0.00102 0.00610 D7 D8 D9 D10 D11 D7 2.06175 D8 0.05829 0.97480 D9 -0.20304 -0.13894 0.26562 D10 0.75376 0.31018 0.02506 1.10911 D11 -0.00383 0.00124 0.00321 -0.06307 0.09908 D12 0.00712 0.03958 -0.00352 0.00046 -0.01597 D13 0.05481 0.15496 0.00246 0.16173 -0.01854 D12 D13 D12 0.14490 D13 -0.04533 0.17479 ANGLE THETA= 146.59098 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 2.04802 0.00020 0.00000 0.00042 0.00042 2.04844 B2 2.04795 -0.00009 0.00000 -0.00018 -0.00018 2.04778 B3 2.84469 -0.00001 0.00000 -0.00003 -0.00003 2.84466 B4 2.48831 0.00001 0.00000 0.00002 0.00002 2.48833 B5 2.02544 -0.00032 0.00000 -0.00061 -0.00061 2.02483 B6 2.02909 0.00022 0.00000 0.00043 0.00043 2.02953 B7 2.03306 0.00007 0.00000 0.00012 0.00012 2.03318 B8 6.14864 0.00003 0.00000 -0.00006 -0.00006 6.14858 B9 5.27802 0.00000 0.00000 -0.00006 -0.00006 5.27797 B10 2.48831 0.00000 0.00000 0.00002 0.00002 2.48833 B11 2.02485 -0.00004 0.00000 -0.00007 -0.00007 2.02478 B12 2.84469 -0.00002 0.00000 -0.00003 -0.00003 2.84467 B13 2.03308 0.00005 0.00000 0.00010 0.00010 2.03318 B14 2.04865 -0.00008 0.00000 -0.00016 -0.00016 2.04849 B15 2.04725 0.00023 0.00000 0.00046 0.00046 2.04772 A1 1.88535 0.00000 0.00000 0.00000 0.00000 1.88535 A2 1.93168 0.00001 0.00000 0.00002 0.00002 1.93170 A3 2.14866 -0.00003 0.00000 -0.00006 -0.00006 2.14860 A4 2.12777 0.00001 0.00000 0.00003 0.00003 2.12780 A5 2.13007 -0.00001 0.00000 -0.00005 -0.00005 2.13002 A6 2.03538 0.00000 0.00000 0.00001 0.00001 2.03539 A7 1.84383 0.00011 0.00000 0.00009 0.00009 1.84392 A8 1.52089 -0.00001 0.00000 0.00004 0.00004 1.52093 A9 1.52087 0.00004 0.00000 0.00003 0.00003 1.52090 A10 1.35131 0.00003 0.00000 0.00009 0.00009 1.35140 A11 2.14867 -0.00003 0.00000 -0.00002 -0.00002 2.14865 A12 2.09218 0.00000 0.00000 0.00000 0.00000 2.09217 A13 1.93794 0.00001 0.00000 0.00002 0.00002 1.93796 A14 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 D1 2.12507 0.00000 0.00000 -0.00001 -0.00001 2.12506 D2 0.65539 -0.00001 0.00000 0.00003 0.00003 0.65542 D3 -0.11928 -0.00003 0.00000 -0.00015 -0.00015 -0.11943 D4 3.02463 -0.00002 0.00000 -0.00009 -0.00009 3.02454 D5 3.01439 -0.00001 0.00000 -0.00010 -0.00010 3.01429 D6 1.14669 0.00000 0.00000 -0.00004 -0.00004 1.14665 D7 1.15946 0.00002 0.00000 -0.00003 -0.00003 1.15943 D8 -0.96410 0.00001 0.00000 -0.00001 -0.00001 -0.96410 D9 1.19319 0.00000 0.00000 0.00001 0.00001 1.19320 D10 1.15945 0.00000 0.00000 -0.00004 -0.00004 1.15941 D11 -1.85098 0.00002 0.00000 0.00007 0.00007 -1.85091 D12 -3.53394 0.00000 0.00000 0.00001 0.00001 -3.53392 D13 0.65545 0.00000 0.00000 0.00002 0.00002 0.65546 Item Value Threshold Pt 46 Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.000605 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in energy=-2.099511D-07 Optimization completed. -- Optimized point # 46 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.084 -DE/DX = 0.0 ! ! B2 1.0836 -DE/DX = 0.0 ! ! B3 1.5053 -DE/DX = -0.0006 ! ! B4 1.3168 -DE/DX = -0.0012 ! ! B5 1.0715 -DE/DX = -0.0006 ! ! B6 1.074 -DE/DX = 0.0005 ! ! B7 1.0759 -DE/DX = 0.0002 ! ! B8 3.2537 -DE/DX = 0.0016 ! ! B9 2.793 -DE/DX = 0.0152 ! ! B10 1.3168 -DE/DX = -0.0012 ! ! B11 1.0715 -DE/DX = -0.0004 ! ! B12 1.5053 -DE/DX = -0.0006 ! ! B13 1.0759 -DE/DX = 0.0002 ! ! B14 1.084 -DE/DX = -0.0002 ! ! B15 1.0836 -DE/DX = 0.0003 ! ! A1 108.0227 -DE/DX = -0.0005 ! ! A2 110.6783 -DE/DX = -0.0006 ! ! A3 123.1057 -DE/DX = -0.0075 ! ! A4 121.914 -DE/DX = 0.0007 ! ! A5 122.0413 -DE/DX = -0.001 ! ! A6 116.6193 -DE/DX = -0.0004 ! ! A7 105.6489 -DE/DX = -0.0039 ! ! A8 87.143 -DE/DX = 0.0039 ! ! A9 87.1411 -DE/DX = 0.003 ! ! A10 77.4293 -DE/DX = 0.0017 ! ! A11 123.1085 -DE/DX = -0.0071 ! ! A12 119.8727 -DE/DX = 0.0005 ! ! A13 111.0367 -DE/DX = 0.0003 ! ! A14 110.6792 -DE/DX = -0.0003 ! ! D1 121.7572 -DE/DX = 0.0001 ! ! D2 37.5528 -DE/DX = -0.0009 ! ! D3 -6.8428 -DE/DX = -0.0013 ! ! D4 173.2935 -DE/DX = 0.0028 ! ! D5 172.706 -DE/DX = 0.0007 ! ! D6 65.6981 -DE/DX = -0.0018 ! ! D7 66.4304 -DE/DX = -0.0025 ! ! D8 -55.239 -DE/DX = 0.0077 ! ! D9 68.3651 -DE/DX = 0.0004 ! ! D10 66.4292 -DE/DX = -0.0021 ! ! D11 -106.0496 -DE/DX = -0.0006 ! ! D12 -202.479 -DE/DX = -0.0003 ! ! D13 37.5554 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 4.23590 NET REACTION COORDINATE UP TO THIS POINT = 4.59577 # OF POINTS ALONG THE PATH = 46 # 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 H 1 1.085892( 1) 3 3 H 1 1.082846( 2) 2 108.004( 16) 4 4 C 1 1.505490( 3) 3 110.655( 17) 2 121.660( 30) 0 5 5 C 4 1.316746( 4) 1 123.140( 18) 3 37.290( 31) 0 6 6 H 5 1.068620( 5) 4 121.925( 19) 1 -6.537( 32) 0 7 7 H 5 1.076060( 6) 4 122.010( 20) 1 173.551( 33) 0 8 8 H 4 1.076508( 7) 1 116.605( 21) 5 172.970( 34) 0 9 9 H 5 3.276389( 8) 4 105.235( 22) 1 65.689( 35) 0 10 10 C 5 2.810632( 9) 4 86.879( 23) 1 66.445( 36) 0 11 11 C 10 1.316701( 10) 5 86.873( 24) 4 -55.200( 37) 0 12 12 H 10 1.071166( 11) 5 77.333( 25) 4 68.507( 38) 0 13 13 C 11 1.505489( 12) 10 123.163( 26) 5 66.441( 39) 0 14 14 H 11 1.076373( 13) 10 119.871( 27) 5 -106.306( 40) 0 15 15 H 13 1.083327( 14) 11 110.996( 28) 10 -202.827( 41) 0 16 16 H 13 1.085706( 15) 11 110.642( 29) 10 37.285( 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 1 0 0.000000 0.000000 1.085892 3 1 0 1.029825 0.000000 -0.334689 4 6 0 -0.733594 1.199063 -0.539062 5 6 0 -0.529694 1.685141 -1.745700 6 1 0 0.246981 1.315720 -2.379933 7 1 0 -1.133813 2.478156 -2.150759 8 1 0 -1.533168 1.588000 0.067796 9 1 0 -1.563767 -0.648375 -3.799992 10 6 0 -1.623618 -0.710097 -2.728462 11 6 0 -0.712182 -1.335585 -2.013093 12 1 0 -2.469692 -0.233619 -2.276217 13 6 0 -0.692673 -1.319177 -0.507820 14 1 0 0.131077 -1.793283 -2.500952 15 1 0 -0.150124 -2.171683 -0.117344 16 1 0 -1.702869 -1.354206 -0.111544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085892 0.000000 3 H 1.082846 1.754591 0.000000 4 C 1.505490 2.148578 2.142234 0.000000 5 C 2.483494 3.337393 2.694950 1.316746 0.000000 6 H 2.730604 3.715382 2.554797 2.089004 1.068620 7 H 3.471679 4.231158 3.757752 2.096144 1.076060 8 H 2.208381 2.430816 3.041821 1.076508 2.074889 9 H 4.160012 5.170844 4.376692 3.838734 3.276389 10 C 3.253440 4.205908 3.643507 3.038174 2.810632 11 C 2.518638 3.448869 2.763226 2.932178 3.038023 12 H 3.366767 4.178245 4.008831 2.843294 2.779690 13 C 1.574136 2.181729 2.176511 2.518766 3.253434 14 H 3.080228 4.012293 2.952339 3.681141 3.620284 15 H 2.180026 2.487272 2.481073 3.446768 4.203654 16 H 2.178550 2.483443 3.057987 2.764317 3.644782 6 7 8 9 10 6 H 0.000000 7 H 1.819442 0.000000 8 H 3.038823 2.423603 0.000000 9 H 3.025400 3.560903 4.467896 0.000000 10 C 2.779306 3.276981 3.620564 1.074974 0.000000 11 C 2.843234 3.839446 3.681232 2.095343 1.316701 12 H 3.129140 3.025564 3.112839 1.820608 1.071166 13 C 3.366071 4.160960 3.080494 3.470905 2.483724 14 H 3.113515 4.468531 4.560839 2.422976 2.074610 15 H 4.176000 5.169470 4.010275 4.228563 3.335469 16 H 4.009489 4.378267 2.952548 3.757951 2.696185 11 12 13 14 15 11 C 0.000000 12 H 2.091029 0.000000 13 C 1.505489 2.731933 0.000000 14 H 1.076373 3.040897 2.208147 0.000000 15 H 2.146819 3.714461 1.083327 2.429783 0.000000 16 H 2.144224 2.555297 1.085706 3.043914 1.754799 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.0039 H2-C1-C4=110.9814 H3-C1-C4=110.6555 C1-C4-C5=123.1396 C4-C5-H6=121.9249 C4-C5-H7=122.0098 H6-C5-H7=116.0652 C1-C4-H8=116.6046 C5-C4-H8=119.8831 C4-C5-H9=105.235 H6-C5-H9= 67.1105 H7-C5-H9= 96.4116 C4-C5-C10= 86.8791 H6-C5-C10= 77.3348 H7-C5-C10=106.1357 H9-C5-C10= 18.3711 C5-C10-C11= 86.8729 C5-C10-H12= 77.3331 C11-C10-H12=121.9162 C10-C11-C13=123.1627 C10-C11-H14=119.8709 C13-C11-H14=116.5936 C11-C13-H15=110.996 C11-C13-H16=110.6422 H15-C13-H16=108.0012 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 -0.758436 1.213584 -0.210957 2 1 0 -1.231175 2.109104 0.181120 3 1 0 -0.816417 1.250279 -1.291627 4 6 0 -1.431762 -0.025884 0.315209 5 6 0 -1.373693 -1.191007 -0.295476 6 1 0 -0.926748 -1.301936 -1.259780 7 1 0 -1.774346 -2.086897 0.145846 8 1 0 -1.879401 0.046203 1.291576 9 1 0 1.774612 -2.085671 -0.145572 10 6 0 1.374172 -1.190718 0.295194 11 6 0 1.431816 -0.025542 -0.315334 12 1 0 0.926156 -1.302029 1.261780 13 6 0 0.758233 1.213930 0.210491 14 1 0 1.879399 0.046584 -1.291575 15 1 0 1.229661 2.107484 -0.180552 16 1 0 0.816284 1.250701 1.294020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6243506 3.5221305 2.2802952 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 228.1543725041 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) = -231.678841250 A.U. after 12 cycles Convg = 0.9327D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000325554 -0.000091565 -0.000455870 2 1 0.000234754 -0.000054503 -0.001429717 3 1 0.000502581 -0.000016706 -0.000479811 4 6 0.000438903 0.002545757 0.002030035 5 6 0.000811873 0.011536271 0.006077216 6 1 0.001714638 0.000085575 -0.001104198 7 1 0.001378848 0.000129352 0.001476006 8 1 0.000512985 -0.000025893 0.000097180 9 1 -0.000396064 -0.001575840 0.000338473 10 6 -0.002528001 -0.010460429 -0.004943786 11 6 -0.000177268 -0.003056857 -0.000943029 12 1 -0.000446094 -0.000561038 -0.000408380 13 6 -0.002632899 0.001791770 -0.000154055 14 1 -0.000267398 -0.000268593 0.000254899 15 1 -0.000018972 -0.000301050 0.000287162 16 1 0.001197669 0.000323749 -0.000642125 ------------------------------------------------------------------- Cartesian Forces: Max 0.011536271 RMS 0.002736209 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.001430( 1) 3 H 1 0.000626( 2) 2 -0.000482( 16) 4 C 1 -0.000517( 3) 3 -0.000577( 17) 2 0.000106( 30) 0 5 C 4 -0.001300( 4) 1 -0.007527( 18) 3 -0.000836( 31) 0 6 H 5 0.001872( 5) 4 0.000759( 19) 1 -0.001237( 32) 0 7 H 5 -0.001234( 6) 4 -0.001048( 20) 1 0.002619( 33) 0 8 H 4 -0.000336( 7) 1 -0.000353( 21) 5 0.000657( 34) 0 9 H 5 0.001035( 8) 4 -0.007862( 22) 1 -0.001588( 35) 0 10 C 5 0.014867( 9) 4 0.008027( 23) 1 -0.002414( 36) 0 11 C 10 -0.001247( 10) 5 0.003045( 24) 4 0.007835( 37) 0 12 H 10 -0.000070( 11) 5 0.001617( 25) 4 0.000384( 38) 0 13 C 11 -0.000508( 12) 10 -0.007106( 26) 5 -0.002046( 39) 0 14 H 11 -0.000211( 13) 10 0.000436( 27) 5 -0.000606( 40) 0 15 H 13 0.000331( 14) 11 0.000362( 28) 10 -0.000346( 41) 0 16 H 13 -0.001359( 15) 11 -0.000315( 29) 10 -0.000545( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.014866853 RMS 0.003677148 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 47 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38399 B2 0.00999 0.38780 B3 0.00516 0.00267 0.50990 B4 0.00318 0.00176 0.05213 0.58964 B5 0.00019 0.00315 -0.00074 0.00019 0.40199 B6 0.00049 -0.00255 0.00090 0.00981 0.00220 B7 0.00073 -0.00129 0.00851 0.00707 -0.00079 B8 -0.00299 0.00304 -0.00198 -0.00466 -0.00149 B9 0.00862 -0.00493 -0.03162 0.05909 0.00325 B10 -0.00118 0.00270 -0.01459 -0.00386 0.00250 B11 -0.00084 0.00324 -0.00531 -0.00009 0.00096 B12 -0.00363 0.00116 -0.03848 -0.02110 -0.00012 B13 -0.00027 -0.00142 0.00233 0.00179 -0.00070 B14 0.00385 -0.00137 -0.00598 0.00248 0.00056 B15 -0.00748 0.00564 0.00312 0.00096 -0.00049 A1 0.00321 0.02085 -0.02261 -0.03190 -0.00136 A2 -0.01288 0.01601 0.01514 -0.01575 0.00301 A3 0.02190 -0.01242 0.07321 0.17707 -0.00538 A4 -0.00132 0.00225 0.00030 0.03189 0.00253 A5 0.00221 -0.00026 0.01197 0.03324 -0.02151 A6 -0.00053 0.00407 0.04091 -0.03811 -0.00530 A7 -0.00721 0.02151 -0.03282 -0.08814 -0.01587 A8 0.04207 -0.03930 -0.03592 0.38925 0.03986 A9 0.01999 -0.00635 -0.12573 0.14921 0.01115 A10 0.00171 -0.00048 0.00762 -0.00770 -0.00079 A11 0.00549 -0.00152 -0.07541 0.01031 0.00448 A12 0.00128 -0.00104 -0.00082 0.00251 0.00037 A13 0.00262 -0.00264 0.01557 -0.00663 -0.00011 A14 -0.00245 0.00243 0.00262 -0.00081 -0.00102 D1 0.00705 0.00052 0.01244 -0.01374 0.00089 D2 -0.00868 0.00246 0.00030 -0.04660 -0.00439 D3 -0.00140 0.00155 -0.00979 0.01729 0.01579 D4 -0.00020 0.00122 0.00555 -0.00658 -0.00608 D5 -0.00079 0.00053 -0.00317 0.01090 0.00222 D6 0.00623 -0.00244 0.00537 -0.01296 -0.00693 D7 0.00404 -0.00504 0.02398 0.11802 -0.00019 D8 -0.00393 -0.00050 0.06976 -0.09057 -0.00954 D9 -0.00128 0.00124 -0.00204 -0.00261 -0.00153 D10 0.01486 -0.00925 -0.03330 0.01447 0.00858 D11 0.00148 -0.00185 0.00223 -0.00154 -0.00128 D12 0.00257 -0.00260 0.02700 0.02520 0.00154 D13 0.00153 -0.00127 0.00705 -0.03738 -0.00148 B6 B7 B8 B9 B10 B6 0.39282 B7 0.00109 0.38800 B8 0.00010 -0.00496 0.13445 B9 0.00273 0.00573 -0.04393 0.22200 B10 0.00255 -0.00002 -0.01133 0.06845 0.59683 B11 0.00001 0.00044 0.00822 -0.00249 0.00442 B12 -0.00133 0.00085 -0.00196 -0.03327 0.04567 B13 -0.00010 -0.00129 -0.00588 0.00814 0.00746 B14 0.00054 0.00052 0.00040 0.00297 0.00584 B15 -0.00039 0.00027 0.00187 0.00017 -0.00158 A1 -0.00182 0.00155 -0.00526 -0.00523 -0.01087 A2 -0.00252 0.00753 -0.00432 -0.00507 -0.00423 A3 0.01395 -0.01907 0.01612 0.07786 0.01384 A4 -0.01957 0.00453 -0.00344 -0.00884 -0.01006 A5 0.00383 -0.00151 -0.00298 -0.00824 -0.00869 A6 0.00181 0.00138 0.00063 -0.00264 -0.00034 A7 0.01082 -0.00178 0.87591 -0.12935 -0.07836 A8 -0.00284 0.00705 -0.77212 0.59796 0.23088 A9 0.01299 0.00046 0.10673 0.49735 0.26531 A10 0.00106 0.00143 0.00094 0.04073 -0.02999 A11 0.00454 0.00194 0.01323 0.08419 0.21538 A12 0.00025 0.00069 -0.00158 0.00239 0.04248 A13 -0.00003 0.00091 -0.00340 -0.00680 -0.01108 A14 0.00020 -0.00104 -0.00404 -0.00558 -0.00286 D1 0.00224 0.00038 -0.00010 -0.00734 0.02659 D2 -0.00055 -0.00176 -0.00210 0.01214 -0.01304 D3 0.00832 0.00036 0.00767 -0.04312 0.00834 D4 -0.00979 -0.00170 -0.00484 0.02626 0.00175 D5 -0.00133 0.00570 0.00043 -0.00065 0.00033 D6 0.00390 0.00505 -0.02728 0.01122 0.04829 D7 0.00352 -0.00264 0.07641 0.21486 -0.04571 D8 -0.00076 -0.00007 0.00215 -0.01781 -0.09425 D9 -0.00054 -0.00133 -0.00164 -0.00310 0.03294 D10 0.00218 0.00166 0.06475 0.19389 0.11307 D11 0.00058 0.00086 0.00734 -0.00843 0.00002 D12 0.00124 0.00143 -0.00169 -0.00551 -0.01461 D13 -0.00217 -0.00017 -0.00078 0.01760 -0.03195 B11 B12 B13 B14 B15 B11 0.39710 B12 -0.00299 0.51700 B13 0.00040 0.00732 0.38680 B14 -0.00139 0.00079 0.00209 0.39065 B15 0.00192 0.00426 -0.00063 0.00831 0.38176 A1 -0.00100 0.02171 -0.00062 -0.00079 0.00148 A2 -0.00156 0.00700 -0.00012 -0.00228 0.00654 A3 -0.00210 -0.08431 0.00500 0.00349 0.00968 A4 0.00139 0.00414 -0.00150 -0.00032 0.00000 A5 -0.00096 0.00482 0.00034 -0.00103 0.00143 A6 0.00005 -0.00028 -0.00006 -0.00084 0.00179 A7 0.03822 -0.02706 0.00634 0.01466 -0.02777 A8 -0.02063 -0.12836 -0.00173 0.00651 0.04849 A9 0.02618 -0.08793 -0.00116 0.02996 0.00485 A10 -0.01383 0.00856 -0.00177 0.00067 -0.00148 A11 -0.00196 0.02890 -0.02119 0.01784 -0.00909 A12 0.00359 -0.04044 0.00211 0.00091 -0.00341 A13 -0.00218 0.04507 -0.00122 0.00032 -0.01351 A14 0.00284 0.04449 0.00425 -0.01729 -0.00009 D1 -0.00288 0.02528 0.00159 0.00045 -0.00152 D2 0.00054 0.03694 -0.00076 0.00098 -0.00567 D3 0.00027 -0.00730 -0.00128 -0.00025 -0.00102 D4 0.00255 0.00291 -0.00138 0.00124 -0.00043 D5 0.00216 -0.00154 -0.00061 0.00037 0.00028 D6 -0.04458 0.02063 0.00252 0.00091 0.00590 D7 0.05739 -0.05734 0.00062 0.00992 -0.00252 D8 -0.01824 0.08465 -0.00806 -0.00360 0.00001 D9 0.00129 -0.00383 0.00300 0.00068 -0.00037 D10 0.01625 0.02389 0.00628 0.00969 0.00991 D11 -0.00213 -0.00842 -0.00521 0.00002 -0.00025 D12 -0.00515 -0.00628 0.00256 0.00694 0.01221 D13 0.00044 0.00680 -0.00271 -0.01293 -0.00815 A1 A2 A3 A4 A5 A1 0.26022 A2 0.11670 0.28457 A3 -0.07182 -0.02354 0.79230 A4 0.00025 0.00072 -0.03643 0.26604 A5 -0.00399 -0.00437 0.02229 0.09231 0.26339 A6 0.00479 0.02325 0.13784 -0.02195 0.00620 A7 -0.01604 -0.02334 0.05342 0.00574 0.00066 A8 -0.09016 -0.02618 0.71268 -0.03255 -0.03229 A9 -0.08049 -0.05767 0.50624 -0.03767 -0.05116 A10 -0.00430 -0.00382 0.01160 -0.00512 0.00160 A11 -0.01568 0.00708 0.13294 -0.01598 -0.01557 A12 -0.00008 0.00107 0.00521 -0.00164 -0.00004 A13 -0.00136 -0.00277 -0.01782 0.00075 0.00069 A14 -0.00003 0.00049 0.00710 -0.00060 -0.00041 D1 -0.02739 -0.05798 -0.07506 -0.00547 -0.00140 D2 0.03891 -0.03082 -0.14035 0.00052 0.00098 D3 0.00391 0.00348 -0.01288 -0.01253 -0.05087 D4 -0.00600 -0.00218 0.00481 0.04881 0.01821 D5 0.00468 -0.01074 -0.02974 -0.00468 0.00404 D6 0.00085 -0.00063 -0.00957 0.00082 0.00548 D7 -0.03769 -0.06086 0.22815 -0.03626 -0.00236 D8 0.02320 -0.04058 -0.31147 0.01142 0.00643 D9 -0.00104 -0.00125 0.00582 0.00007 0.00064 D10 -0.03032 -0.04533 0.05753 -0.02093 -0.02249 D11 0.00042 0.00116 -0.00021 0.00115 0.00036 D12 -0.00467 0.00009 0.00598 -0.00341 -0.00232 D13 0.00642 -0.00283 -0.06441 0.00592 0.00482 A6 A7 A8 A9 A10 A6 0.29831 A7 0.00027 9.35087 A8 -0.00595 -8.74475 11.30220 A9 -0.00927 0.50976 2.15736 3.21309 A10 -0.00119 -0.04372 0.08811 0.08444 0.19626 A11 -0.00490 0.11033 0.38369 0.75835 0.01281 A12 0.00026 -0.00829 0.01361 -0.00176 -0.00554 A13 0.00079 0.00319 -0.06487 -0.09477 -0.00152 A14 -0.00060 -0.02698 -0.01396 -0.03336 -0.00228 D1 -0.00080 -0.01556 -0.09643 -0.01524 0.00102 D2 0.00131 0.00042 -0.14575 -0.02408 -0.00283 D3 -0.00887 0.02150 0.00366 -0.03026 -0.00772 D4 -0.00457 -0.01575 -0.00297 0.04177 -0.00642 D5 -0.02722 0.00433 -0.00053 0.00461 0.00056 D6 -0.00084 -0.12473 0.11884 -0.10286 0.06583 D7 -0.00151 0.47372 0.81848 1.32236 -0.03049 D8 0.00477 0.23333 -0.52000 -0.29356 0.04136 D9 0.00006 -0.11438 0.16658 0.00540 -0.00470 D10 -0.00211 0.34320 0.88753 1.32839 0.00808 D11 -0.00021 -0.02793 0.01880 -0.01390 -0.02670 D12 0.00054 -0.03130 0.00964 -0.11026 0.00165 D13 0.00138 0.03889 -0.01916 -0.01561 0.00073 A11 A12 A13 A14 D1 A11 0.79242 A12 0.14358 0.29837 A13 -0.01229 0.00571 0.26255 A14 -0.01439 -0.02225 0.09018 0.26319 D1 0.00383 0.00011 -0.00153 0.00069 0.15942 D2 -0.06480 -0.00259 0.00341 -0.00214 0.10330 D3 -0.00708 -0.00140 0.00213 0.00273 -0.00093 D4 0.01036 0.00028 -0.00262 -0.00225 0.00214 D5 -0.00019 0.00036 -0.00013 -0.00071 0.01730 D6 0.04122 -0.00725 0.01238 0.00216 -0.00179 D7 0.00837 0.00651 -0.03364 -0.04012 -0.00929 D8 -0.28638 -0.03121 0.03232 -0.04183 0.04330 D9 0.00485 0.01801 0.00032 0.00066 -0.00036 D10 0.18614 -0.03005 -0.01924 -0.05450 0.00651 D11 0.02861 0.02709 -0.00392 0.00451 -0.00074 D12 -0.08477 0.00561 -0.02191 -0.05110 0.00265 D13 -0.04471 0.00696 0.05552 0.01379 -0.00547 D2 D3 D4 D5 D6 D2 0.23005 D3 -0.00172 0.15180 D4 -0.00388 -0.03150 0.13665 D5 0.03667 -0.01990 -0.01528 0.09904 D6 0.00182 0.00030 -0.00323 0.00013 0.88961 D7 0.12196 -0.10363 -0.04670 -0.00209 -0.89710 D8 0.19674 -0.00455 0.00017 -0.00361 0.25782 D9 -0.00075 0.00054 -0.00421 -0.00097 0.22586 D10 0.04992 -0.01356 0.01554 0.00011 0.00458 D11 0.00053 -0.00007 -0.00032 -0.00174 0.00271 D12 -0.00309 0.00023 0.00185 0.00018 -0.00690 D13 0.02159 0.00135 -0.00457 -0.00102 0.00610 D7 D8 D9 D10 D11 D7 2.06175 D8 0.05829 0.97480 D9 -0.20304 -0.13894 0.26562 D10 0.75376 0.31018 0.02506 1.10911 D11 -0.00383 0.00124 0.00321 -0.06307 0.09908 D12 0.00712 0.03958 -0.00352 0.00046 -0.01597 D13 0.05481 0.15496 0.00246 0.16173 -0.01854 D12 D13 D12 0.14490 D13 -0.04533 0.17479 ANGLE THETA= 118.41758 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 2.05204 -0.00149 0.00000 -0.00307 -0.00307 2.04897 B2 2.04628 0.00066 0.00000 0.00136 0.00136 2.04764 B3 2.84496 0.00006 0.00000 0.00010 0.00010 2.84507 B4 2.48829 -0.00006 0.00000 -0.00009 -0.00009 2.48820 B5 2.01940 0.00256 0.00000 0.00490 0.00490 2.02430 B6 2.03346 -0.00177 0.00000 -0.00346 -0.00346 2.03000 B7 2.03430 -0.00052 0.00000 -0.00098 -0.00098 2.03333 B8 6.19148 -0.00030 0.00000 -0.00097 -0.00097 6.19051 B9 5.31132 0.00038 0.00000 0.00022 0.00022 5.31155 B10 2.48820 0.00007 0.00000 -0.00002 -0.00002 2.48818 B11 2.02421 0.00033 0.00000 0.00067 0.00067 2.02488 B12 2.84496 0.00007 0.00000 0.00011 0.00011 2.84507 B13 2.03405 -0.00037 0.00000 -0.00074 -0.00074 2.03331 B14 2.04719 0.00058 0.00000 0.00121 0.00121 2.04840 B15 2.05169 -0.00166 0.00000 -0.00342 -0.00342 2.04827 A1 1.88502 -0.00001 0.00000 0.00004 0.00004 1.88507 A2 1.93130 -0.00002 0.00000 -0.00008 -0.00008 1.93122 A3 2.14919 0.00000 0.00000 0.00025 0.00025 2.14945 A4 2.12799 -0.00005 0.00000 -0.00026 -0.00026 2.12773 A5 2.12947 0.00008 0.00000 0.00038 0.00038 2.12986 A6 2.03513 -0.00002 0.00000 -0.00007 -0.00007 2.03506 A7 1.83670 -0.00069 0.00000 -0.00025 -0.00025 1.83645 A8 1.51633 0.00025 0.00000 0.00000 0.00000 1.51633 A9 1.51622 -0.00002 0.00000 0.00007 0.00007 1.51629 A10 1.34972 -0.00002 0.00000 -0.00010 -0.00010 1.34962 A11 2.14959 -0.00002 0.00000 -0.00004 -0.00004 2.14955 A12 2.09214 -0.00002 0.00000 -0.00003 -0.00003 2.09212 A13 1.93725 -0.00003 0.00000 -0.00009 -0.00009 1.93715 A14 1.93107 0.00005 0.00000 0.00013 0.00013 1.93120 D1 2.12337 0.00003 0.00000 0.00020 0.00020 2.12357 D2 0.65084 -0.00004 0.00000 -0.00016 -0.00016 0.65068 D3 -0.11408 0.00000 0.00000 -0.00001 -0.00001 -0.11410 D4 3.02904 0.00003 0.00000 -0.00015 -0.00015 3.02889 D5 3.01889 -0.00001 0.00000 -0.00007 -0.00007 3.01882 D6 1.14648 -0.00007 0.00000 -0.00010 -0.00010 1.14639 D7 1.15968 -0.00013 0.00000 -0.00011 -0.00011 1.15957 D8 -0.96343 0.00018 0.00000 0.00023 0.00023 -0.96319 D9 1.19568 0.00003 0.00000 0.00008 0.00008 1.19576 D10 1.15961 -0.00010 0.00000 -0.00007 -0.00007 1.15954 D11 -1.85540 -0.00005 0.00000 -0.00002 -0.00002 -1.85541 D12 -3.54001 0.00001 0.00000 0.00012 0.00012 -3.53989 D13 0.65074 -0.00001 0.00000 -0.00002 -0.00002 0.65072 Item Value Threshold Pt 47 Converged? Maximum Force 0.002565 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.004898 0.001800 NO RMS Displacement 0.001233 0.001200 NO Predicted change in energy=-1.250345D-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 H 1 1.084269( 1) 3 3 H 1 1.083564( 2) 2 108.006( 16) 4 4 C 1 1.505545( 3) 3 110.651( 17) 2 121.672( 30) 0 5 5 C 4 1.316700( 4) 1 123.154( 18) 3 37.281( 31) 0 6 6 H 5 1.071211( 5) 4 121.910( 19) 1 -6.537( 32) 0 7 7 H 5 1.074230( 6) 4 122.032( 20) 1 173.543( 33) 0 8 8 H 4 1.075990( 7) 1 116.600( 21) 5 172.966( 34) 0 9 9 H 5 3.275876( 8) 4 105.221( 22) 1 65.683( 35) 0 10 10 C 5 2.810750( 9) 4 86.879( 23) 1 66.439( 36) 0 11 11 C 10 1.316690( 10) 5 86.877( 24) 4 -55.187( 37) 0 12 12 H 10 1.071519( 11) 5 77.327( 25) 4 68.512( 38) 0 13 13 C 11 1.505548( 12) 10 123.160( 26) 5 66.437( 39) 0 14 14 H 11 1.075979( 13) 10 119.869( 27) 5 -106.307( 40) 0 15 15 H 13 1.083968( 14) 11 110.991( 28) 10 -202.821( 41) 0 16 16 H 13 1.083898( 15) 11 110.649( 29) 10 37.284( 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 1 0 0.000000 0.000000 1.084269 3 1 0 1.030494 0.000000 -0.334954 4 6 0 -0.733619 1.198993 -0.539336 5 6 0 -0.529832 1.685141 -1.745913 6 1 0 0.248846 1.314795 -2.381523 7 1 0 -1.132918 2.476633 -2.150632 8 1 0 -1.532940 1.587681 0.067099 9 1 0 -1.563369 -0.648656 -3.799337 10 6 0 -1.623197 -0.710432 -2.728815 11 6 0 -0.711852 -1.335807 -2.013253 12 1 0 -2.469629 -0.233901 -2.276465 13 6 0 -0.692669 -1.319270 -0.507918 14 1 0 0.131234 -1.793257 -2.500774 15 1 0 -0.149703 -2.172177 -0.117118 16 1 0 -1.701217 -1.354257 -0.112391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084269 0.000000 3 H 1.083564 1.753885 0.000000 4 C 1.505545 2.147528 2.142767 0.000000 5 C 2.483674 3.336219 2.695389 1.316700 0.000000 6 H 2.731714 3.715148 2.555015 2.091004 1.071211 7 H 3.470221 4.228688 3.756428 2.094774 1.074230 8 H 2.207971 2.430076 3.041968 1.075990 2.074304 9 H 4.159308 5.168606 4.376166 3.837956 3.275876 10 C 3.253600 4.204652 3.643811 3.038269 2.810750 11 C 2.518790 3.447573 2.763483 2.932255 3.038211 12 H 3.366908 4.177118 4.009368 2.843331 2.779752 13 C 1.574244 2.180670 2.177080 2.518792 3.253557 14 H 3.080076 4.010677 2.952155 3.680866 3.620231 15 H 2.180477 2.486784 2.481667 3.447320 4.204328 16 H 2.177334 2.481964 3.057088 2.763623 3.643965 6 7 8 9 10 6 H 0.000000 7 H 1.820014 0.000000 8 H 3.040555 2.422515 0.000000 9 H 3.024808 3.559628 4.466706 0.000000 10 C 2.779695 3.275982 3.620305 1.073971 0.000000 11 C 2.843282 3.838081 3.680874 2.094601 1.316690 12 H 3.130432 3.024835 3.112529 1.820020 1.071519 13 C 3.366770 4.159472 3.080108 3.470055 2.483737 14 H 3.112562 4.466838 4.560065 2.422407 2.074256 15 H 4.176762 5.168493 4.010463 4.228274 3.335992 16 H 4.009432 4.376426 2.952208 3.756388 2.695603 11 12 13 14 15 11 C 0.000000 12 H 2.091234 0.000000 13 C 1.505548 2.731917 0.000000 14 H 1.075979 3.040789 2.207930 0.000000 15 H 2.147290 3.715071 1.083968 2.429881 0.000000 16 H 2.143002 2.555166 1.083898 3.042199 1.753913 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.0064 H2-C1-C4=110.9917 H3-C1-C4=110.651 C1-C4-C5=123.1542 C4-C5-H6=121.9101 C4-C5-H7=122.0318 H6-C5-H7=116.058 C1-C4-H8=116.6004 C5-C4-H8=119.8723 C4-C5-H9=105.2208 H6-C5-H9= 67.1142 H7-C5-H9= 96.409 C4-C5-C10= 86.8794 H6-C5-C10= 77.327 H7-C5-C10=106.1309 H9-C5-C10= 18.3566 C5-C10-C11= 86.8769 C5-C10-H12= 77.3274 C11-C10-H12=121.908 C10-C11-C13=123.1601 C10-C11-H14=119.8694 C13-C11-H14=116.5973 C11-C13-H15=110.9907 C11-C13-H16=110.6495 H15-C13-H16=108.0065 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 -0.758446 1.213736 -0.210768 2 1 0 -1.230356 2.108012 0.180653 3 1 0 -0.816378 1.250371 -1.292163 4 6 0 -1.431812 -0.025799 0.315346 5 6 0 -1.373962 -1.190979 -0.295151 6 1 0 -0.925966 -1.302113 -1.261817 7 1 0 -1.773796 -2.085462 0.145307 8 1 0 -1.879140 0.046255 1.291287 9 1 0 1.773956 -2.085125 -0.145226 10 6 0 1.374117 -1.190885 0.295087 11 6 0 1.431814 -0.025670 -0.315337 12 1 0 0.926008 -1.302125 1.262028 13 6 0 0.758324 1.213825 0.210720 14 1 0 1.879132 0.046443 -1.291267 15 1 0 1.230045 2.107870 -0.180624 16 1 0 0.816285 1.250503 1.292445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6246081 3.5221139 2.2803393 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 228.1644932175 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) = -231.678856999 A.U. after 9 cycles Convg = 0.3767D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144299 -0.000093310 -0.001727555 2 1 0.000226569 -0.000049781 -0.000308201 3 1 0.000021894 -0.000010172 -0.000343055 4 6 0.000764845 0.002335581 0.001853002 5 6 0.002957891 0.009915472 0.005357694 6 1 0.000303401 0.000761518 0.000085766 7 1 0.000639541 0.001117320 0.000962618 8 1 0.000218638 0.000117512 0.000325615 9 1 -0.000347498 -0.001542691 -0.000401665 10 6 -0.002808927 -0.010375103 -0.004106919 11 6 -0.000369563 -0.002949088 -0.000777696 12 1 -0.000242452 -0.000675052 -0.000507702 13 6 -0.001275385 0.001516037 -0.000472061 14 1 -0.000039886 -0.000390112 0.000128663 15 1 -0.000222759 0.000041690 0.000120981 16 1 0.000029392 0.000280179 -0.000189485 ------------------------------------------------------------------- Cartesian Forces: Max 0.010375103 RMS 0.002507189 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000308( 1) 3 H 1 0.000127( 2) 2 -0.000464( 16) 4 C 1 -0.000539( 3) 3 -0.000596( 17) 2 0.000097( 30) 0 5 C 4 -0.001246( 4) 1 -0.007550( 18) 3 -0.000851( 31) 0 6 H 5 -0.000094( 5) 4 0.000713( 19) 1 -0.001270( 32) 0 7 H 5 0.000102( 6) 4 -0.001016( 20) 1 0.002623( 33) 0 8 H 4 0.000064( 7) 1 -0.000359( 21) 5 0.000661( 34) 0 9 H 5 0.001460( 8) 4 -0.004098( 22) 1 -0.001801( 35) 0 10 C 5 0.014645( 9) 4 0.004186( 23) 1 -0.002201( 36) 0 11 C 10 -0.001233( 10) 5 0.002937( 24) 4 0.007860( 37) 0 12 H 10 -0.000323( 11) 5 0.001611( 25) 4 0.000368( 38) 0 13 C 11 -0.000539( 12) 10 -0.007161( 26) 5 -0.002050( 39) 0 14 H 11 0.000076( 13) 10 0.000445( 27) 5 -0.000602( 40) 0 15 H 13 -0.000101( 14) 11 0.000339( 28) 10 -0.000322( 41) 0 16 H 13 -0.000106( 15) 11 -0.000326( 29) 10 -0.000538( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.014644748 RMS 0.003315223 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 47 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38341 B2 0.00986 0.38802 B3 0.00542 0.00256 0.50989 B4 0.00476 0.00105 0.05211 0.58974 B5 0.00126 0.00335 -0.00119 -0.00257 0.40003 B6 -0.00056 -0.00254 0.00122 0.01168 0.00411 B7 0.00087 -0.00149 0.00860 0.00764 -0.00101 B8 0.00042 0.00140 -0.00197 -0.00401 -0.00746 B9 0.00208 -0.00199 -0.03151 0.05867 0.01471 B10 0.00175 0.00141 -0.01466 -0.00380 -0.00264 B11 -0.00123 0.00350 -0.00536 -0.00045 0.00162 B12 -0.00305 0.00091 -0.03850 -0.02113 -0.00113 B13 0.00002 -0.00165 0.00238 0.00220 -0.00121 B14 0.00370 -0.00116 -0.00607 0.00187 0.00081 B15 -0.00808 0.00548 0.00341 0.00272 0.00061 A1 0.00388 0.02055 -0.02262 -0.03186 -0.00253 A2 -0.01253 0.01587 0.01513 -0.01577 0.00240 A3 0.01867 -0.01100 0.07328 0.17699 0.00027 A4 -0.00163 0.00240 0.00030 0.03182 0.00306 A5 0.00125 0.00015 0.01201 0.03327 -0.01983 A6 -0.00100 0.00428 0.04092 -0.03813 -0.00447 A7 0.01904 0.00875 -0.03264 -0.08239 -0.06174 A8 0.00331 -0.02103 -0.03581 0.38319 0.10767 A9 0.00760 -0.00089 -0.12545 0.14886 0.03287 A10 0.00166 -0.00045 0.00762 -0.00771 -0.00071 A11 0.00229 -0.00010 -0.07534 0.01018 0.01009 A12 0.00112 -0.00098 -0.00081 0.00252 0.00064 A13 0.00273 -0.00268 0.01557 -0.00666 -0.00031 A14 -0.00214 0.00229 0.00261 -0.00082 -0.00157 D1 0.00637 0.00082 0.01246 -0.01377 0.00209 D2 -0.00816 0.00224 0.00028 -0.04661 -0.00529 D3 -0.00158 0.00164 -0.00979 0.01724 0.01610 D4 0.00062 0.00086 0.00553 -0.00656 -0.00752 D5 -0.00051 0.00041 -0.00318 0.01091 0.00173 D6 -0.00282 0.00160 0.00555 -0.01341 0.00893 D7 0.00626 -0.00608 0.02397 0.11835 -0.00407 D8 -0.00441 -0.00030 0.06977 -0.09055 -0.00870 D9 -0.00104 0.00115 -0.00205 -0.00263 -0.00194 D10 0.00823 -0.00635 -0.03314 0.01436 0.02021 D11 0.00105 -0.00166 0.00224 -0.00155 -0.00054 D12 0.00272 -0.00267 0.02700 0.02523 0.00126 D13 0.00169 -0.00134 0.00705 -0.03737 -0.00177 B6 B7 B8 B9 B10 B6 0.39114 B7 0.00112 0.38817 B8 0.00406 -0.00364 0.13686 B9 -0.00504 0.00338 -0.04665 0.22373 B10 0.00606 0.00101 -0.01039 0.06818 0.59673 B11 -0.00036 0.00023 0.00729 -0.00098 0.00378 B12 -0.00063 0.00104 -0.00188 -0.03312 0.04556 B13 0.00017 -0.00110 -0.00487 0.00644 0.00819 B14 0.00049 0.00034 -0.00103 0.00551 0.00473 B15 -0.00150 0.00044 0.00571 -0.00714 0.00170 A1 -0.00104 0.00179 -0.00500 -0.00538 -0.01085 A2 -0.00209 0.00765 -0.00428 -0.00498 -0.00430 A3 0.01009 -0.02021 0.01505 0.07821 0.01393 A4 -0.01993 0.00441 -0.00368 -0.00855 -0.01017 A5 0.00267 -0.00184 -0.00317 -0.00837 -0.00857 A6 0.00124 0.00121 0.00047 -0.00257 -0.00033 A7 0.04109 0.00852 0.89603 -0.15316 -0.06983 A8 -0.04807 -0.00764 -0.79633 0.62304 0.22273 A9 -0.00182 -0.00390 0.10258 0.49879 0.26561 A10 0.00101 0.00142 0.00091 0.04077 -0.03001 A11 0.00072 0.00081 0.01207 0.08472 0.21539 A12 0.00006 0.00064 -0.00160 0.00235 0.04251 A13 0.00012 0.00094 -0.00344 -0.00667 -0.01114 A14 0.00057 -0.00093 -0.00398 -0.00554 -0.00291 D1 0.00143 0.00014 -0.00034 -0.00724 0.02660 D2 0.00007 -0.00158 -0.00199 0.01219 -0.01310 D3 0.00812 0.00029 0.00751 -0.04291 0.00826 D4 -0.00881 -0.00141 -0.00457 0.02618 0.00172 D5 -0.00100 0.00580 0.00052 -0.00069 0.00033 D6 -0.00688 0.00183 -0.03073 0.01306 0.04816 D7 0.00611 -0.00180 0.07778 0.21346 -0.04526 D8 -0.00134 -0.00023 0.00208 -0.01792 -0.09417 D9 -0.00025 -0.00125 -0.00161 -0.00302 0.03289 D10 -0.00576 -0.00066 0.06270 0.19435 0.11336 D11 0.00008 0.00072 0.00722 -0.00843 0.00005 D12 0.00142 0.00149 -0.00157 -0.00566 -0.01456 D13 -0.00197 -0.00011 -0.00071 0.01755 -0.03194 B11 B12 B13 B14 B15 B11 0.39730 B12 -0.00310 0.51697 B13 0.00021 0.00745 0.38699 B14 -0.00116 0.00059 0.00188 0.39085 B15 0.00149 0.00490 -0.00029 0.00812 0.38116 A1 -0.00115 0.02169 -0.00045 -0.00104 0.00222 A2 -0.00163 0.00698 -0.00004 -0.00241 0.00694 A3 -0.00140 -0.08419 0.00419 0.00472 0.00608 A4 0.00147 0.00413 -0.00160 -0.00019 -0.00034 A5 -0.00077 0.00487 0.00011 -0.00068 0.00037 A6 0.00016 -0.00026 -0.00018 -0.00066 0.00126 A7 0.03085 -0.02622 0.01431 0.00349 0.00173 A8 -0.01053 -0.12876 -0.01281 0.02242 0.00502 A9 0.02890 -0.08750 -0.00427 0.03467 -0.00899 A10 -0.01382 0.00856 -0.00178 0.00069 -0.00153 A11 -0.00124 0.02900 -0.02200 0.01907 -0.01267 A12 0.00362 -0.04043 0.00207 0.00096 -0.00358 A13 -0.00219 0.04505 -0.00120 0.00028 -0.01338 A14 0.00277 0.04447 0.00432 -0.01741 0.00025 D1 -0.00273 0.02530 0.00142 0.00072 -0.00229 D2 0.00044 0.03692 -0.00064 0.00079 -0.00509 D3 0.00032 -0.00731 -0.00133 -0.00017 -0.00122 D4 0.00237 0.00288 -0.00118 0.00093 0.00049 D5 0.00209 -0.00154 -0.00054 0.00027 0.00059 D6 -0.04253 0.02088 0.00020 0.00439 -0.00422 D7 0.05682 -0.05732 0.00125 0.00902 -0.00004 D8 -0.01814 0.08468 -0.00817 -0.00343 -0.00052 D9 0.00124 -0.00385 0.00305 0.00059 -0.00012 D10 0.01768 0.02415 0.00464 0.01220 0.00250 D11 -0.00204 -0.00840 -0.00532 0.00018 -0.00072 D12 -0.00520 -0.00628 0.00260 0.00687 0.01239 D13 0.00040 0.00680 -0.00267 -0.01299 -0.00797 A1 A2 A3 A4 A5 A1 0.26023 A2 0.11669 0.28455 A3 -0.07184 -0.02346 0.79223 A4 0.00022 0.00071 -0.03631 0.26606 A5 -0.00398 -0.00433 0.02216 0.09233 0.26332 A6 0.00479 0.02326 0.13784 -0.02194 0.00619 A7 -0.01375 -0.02285 0.04382 0.00374 -0.00123 A8 -0.09253 -0.02639 0.72195 -0.03009 -0.03092 A9 -0.08058 -0.05740 0.50601 -0.03722 -0.05166 A10 -0.00430 -0.00382 0.01161 -0.00512 0.00160 A11 -0.01572 0.00714 0.13295 -0.01585 -0.01568 A12 -0.00007 0.00108 0.00518 -0.00164 -0.00006 A13 -0.00138 -0.00277 -0.01775 0.00076 0.00071 A14 -0.00003 0.00048 0.00715 -0.00061 -0.00039 D1 -0.02740 -0.05797 -0.07506 -0.00544 -0.00142 D2 0.03890 -0.03084 -0.14028 0.00051 0.00102 D3 0.00389 0.00347 -0.01279 -0.01252 -0.05085 D4 -0.00600 -0.00220 0.00484 0.04878 0.01824 D5 0.00469 -0.01074 -0.02974 -0.00469 0.00405 D6 0.00070 -0.00047 -0.00935 0.00119 0.00524 D7 -0.03756 -0.06085 0.22764 -0.03640 -0.00244 D8 0.02321 -0.04056 -0.31156 0.01143 0.00638 D9 -0.00105 -0.00126 0.00588 0.00007 0.00066 D10 -0.03034 -0.04517 0.05725 -0.02070 -0.02280 D11 0.00042 0.00117 -0.00024 0.00116 0.00033 D12 -0.00466 0.00009 0.00592 -0.00343 -0.00233 D13 0.00643 -0.00283 -0.06442 0.00591 0.00482 A6 A7 A8 A9 A10 A6 0.29831 A7 -0.00121 9.51781 A8 -0.00448 -8.94858 11.54152 A9 -0.00927 0.47245 2.19361 3.21239 A10 -0.00119 -0.04398 0.08842 0.08450 0.19626 A11 -0.00489 0.10003 0.39402 0.75847 0.01282 A12 0.00025 -0.00851 0.01371 -0.00188 -0.00554 A13 0.00080 0.00295 -0.06436 -0.09451 -0.00152 A14 -0.00060 -0.02637 -0.01441 -0.03320 -0.00228 D1 -0.00080 -0.01771 -0.09431 -0.01524 0.00102 D2 0.00132 0.00150 -0.14657 -0.02384 -0.00283 D3 -0.00886 0.02018 0.00531 -0.02992 -0.00772 D4 -0.00457 -0.01335 -0.00526 0.04186 -0.00643 D5 -0.02723 0.00521 -0.00140 0.00460 0.00056 D6 -0.00078 -0.15532 0.15014 -0.10190 0.06588 D7 -0.00159 0.48521 0.80503 1.32036 -0.03051 D8 0.00476 0.23261 -0.51964 -0.29390 0.04136 D9 0.00006 -0.11412 0.16653 0.00560 -0.00470 D10 -0.00213 0.32457 0.90500 1.32743 0.00811 D11 -0.00021 -0.02901 0.01976 -0.01401 -0.02670 D12 0.00053 -0.03028 0.00839 -0.11050 0.00165 D13 0.00138 0.03952 -0.01983 -0.01566 0.00073 A11 A12 A13 A14 D1 A11 0.79253 A12 0.14355 0.29837 A13 -0.01223 0.00571 0.26254 A14 -0.01435 -0.02225 0.09017 0.26318 D1 0.00385 0.00010 -0.00152 0.00070 0.15942 D2 -0.06475 -0.00258 0.00340 -0.00215 0.10331 D3 -0.00699 -0.00139 0.00213 0.00272 -0.00091 D4 0.01036 0.00029 -0.00264 -0.00226 0.00215 D5 -0.00019 0.00036 -0.00013 -0.00071 0.01730 D6 0.04169 -0.00732 0.01256 0.00225 -0.00171 D7 0.00780 0.00650 -0.03367 -0.04009 -0.00940 D8 -0.28646 -0.03122 0.03233 -0.04182 0.04329 D9 0.00489 0.01801 0.00031 0.00065 -0.00035 D10 0.18605 -0.03012 -0.01910 -0.05440 0.00647 D11 0.02859 0.02709 -0.00391 0.00452 -0.00075 D12 -0.08483 0.00561 -0.02191 -0.05109 0.00264 D13 -0.04472 0.00696 0.05552 0.01379 -0.00547 D2 D3 D4 D5 D6 D2 0.23003 D3 -0.00173 0.15181 D4 -0.00390 -0.03152 0.13665 D5 0.03666 -0.01991 -0.01528 0.09904 D6 0.00194 0.00057 -0.00327 0.00009 0.89139 D7 0.12201 -0.10372 -0.04658 -0.00204 -0.89884 D8 0.19677 -0.00455 0.00019 -0.00360 0.25763 D9 -0.00076 0.00053 -0.00422 -0.00098 0.22599 D10 0.05007 -0.01338 0.01562 0.00012 0.00465 D11 0.00055 -0.00006 -0.00031 -0.00174 0.00268 D12 -0.00308 0.00023 0.00187 0.00018 -0.00709 D13 0.02159 0.00134 -0.00457 -0.00102 0.00604 D7 D8 D9 D10 D11 D7 2.06251 D8 0.05828 0.97477 D9 -0.20303 -0.13892 0.26562 D10 0.75280 0.30997 0.02518 1.10827 D11 -0.00388 0.00123 0.00322 -0.06314 0.09908 D12 0.00719 0.03957 -0.00352 0.00035 -0.01598 D13 0.05485 0.15496 0.00246 0.16171 -0.01855 D12 D13 D12 0.14491 D13 -0.04532 0.17479 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 146.48627 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 98 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04897 0.00000 0.00003 -0.00002 0.00001 2.04898 B2 2.04764 -0.00001 -0.00001 0.00000 -0.00002 2.04762 B3 2.84507 0.00000 0.00000 -0.00001 -0.00001 2.84506 B4 2.48820 0.00002 0.00000 0.00004 0.00004 2.48825 B5 2.02430 0.00000 -0.00005 0.00006 0.00001 2.02431 B6 2.03000 -0.00001 0.00004 -0.00006 -0.00002 2.02998 B7 2.03333 0.00001 0.00001 0.00001 0.00002 2.03334 B8 6.19051 0.00008 0.00000 0.00019 0.00018 6.19069 B9 5.31155 -0.00002 -0.00001 -0.00005 -0.00007 5.31148 B10 2.48818 0.00002 0.00000 0.00007 0.00007 2.48825 B11 2.02488 -0.00002 -0.00001 -0.00004 -0.00004 2.02483 B12 2.84507 -0.00001 0.00000 -0.00001 -0.00001 2.84506 B13 2.03331 0.00001 0.00001 0.00001 0.00002 2.03332 B14 2.04840 -0.00001 -0.00001 0.00000 -0.00001 2.04839 B15 2.04827 0.00000 0.00004 -0.00003 0.00000 2.04827 A1 1.88507 0.00000 0.00000 0.00000 0.00000 1.88506 A2 1.93122 0.00000 0.00000 -0.00001 -0.00001 1.93121 A3 2.14945 0.00000 0.00000 -0.00001 -0.00001 2.14943 A4 2.12773 -0.00001 0.00000 -0.00003 -0.00002 2.12771 A5 2.12986 -0.00001 0.00000 -0.00004 -0.00004 2.12982 A6 2.03506 0.00000 0.00000 0.00000 0.00000 2.03507 A7 1.83645 0.00009 0.00001 0.00004 0.00005 1.83650 A8 1.51633 -0.00005 0.00000 0.00001 0.00001 1.51634 A9 1.51629 0.00000 0.00000 0.00001 0.00001 1.51630 A10 1.34962 0.00000 0.00000 0.00003 0.00003 1.34965 A11 2.14955 -0.00002 0.00000 -0.00004 -0.00004 2.14951 A12 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A13 1.93715 0.00000 0.00000 -0.00002 -0.00002 1.93713 A14 1.93120 0.00000 0.00000 0.00001 0.00001 1.93121 D1 2.12357 -0.00002 0.00000 -0.00009 -0.00009 2.12348 D2 0.65068 0.00001 0.00000 0.00008 0.00008 0.65076 D3 -0.11410 -0.00001 0.00000 -0.00007 -0.00008 -0.11417 D4 3.02889 0.00002 0.00000 0.00006 0.00006 3.02895 D5 3.01882 0.00000 0.00000 -0.00003 -0.00003 3.01879 D6 1.14639 -0.00004 0.00000 -0.00008 -0.00008 1.14631 D7 1.15957 0.00001 0.00000 -0.00003 -0.00003 1.15955 D8 -0.96319 -0.00002 0.00000 0.00000 0.00000 -0.96320 D9 1.19576 0.00001 0.00000 0.00003 0.00003 1.19579 D10 1.15954 0.00000 0.00000 -0.00002 -0.00002 1.15952 D11 -1.85541 0.00000 0.00000 -0.00001 -0.00001 -1.85543 D12 -3.53989 0.00000 0.00000 0.00001 0.00001 -3.53988 D13 0.65072 0.00001 0.00000 0.00005 0.00005 0.65077 Item Value Threshold Pt 47 Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000184 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in energy=-1.792197D-08 Optimization completed. -- Optimized point # 47 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0843 -DE/DX = -0.0003 ! ! B2 1.0836 -DE/DX = 0.0001 ! ! B3 1.5055 -DE/DX = -0.0005 ! ! B4 1.3167 -DE/DX = -0.0012 ! ! B5 1.0712 -DE/DX = -0.0001 ! ! B6 1.0742 -DE/DX = 0.0001 ! ! B7 1.076 -DE/DX = 0.0001 ! ! B8 3.276 -DE/DX = 0.0015 ! ! B9 2.8107 -DE/DX = 0.0146 ! ! B10 1.3167 -DE/DX = -0.0012 ! ! B11 1.0715 -DE/DX = -0.0003 ! ! B12 1.5055 -DE/DX = -0.0005 ! ! B13 1.076 -DE/DX = 0.0001 ! ! B14 1.084 -DE/DX = -0.0001 ! ! B15 1.0839 -DE/DX = -0.0001 ! ! A1 108.0061 -DE/DX = -0.0005 ! ! A2 110.6504 -DE/DX = -0.0006 ! ! A3 123.1534 -DE/DX = -0.0075 ! ! A4 121.9088 -DE/DX = 0.0007 ! ! A5 122.0295 -DE/DX = -0.001 ! ! A6 116.6007 -DE/DX = -0.0004 ! ! A7 105.2234 -DE/DX = -0.0041 ! ! A8 86.8801 -DE/DX = 0.0042 ! ! A9 86.8776 -DE/DX = 0.0029 ! ! A10 77.329 -DE/DX = 0.0016 ! ! A11 123.1581 -DE/DX = -0.0072 ! ! A12 119.8694 -DE/DX = 0.0004 ! ! A13 110.9896 -DE/DX = 0.0003 ! ! A14 110.65 -DE/DX = -0.0003 ! ! D1 121.6666 -DE/DX = 0.0001 ! ! D2 37.2858 -DE/DX = -0.0009 ! ! D3 -6.5415 -DE/DX = -0.0013 ! ! D4 173.5462 -DE/DX = 0.0026 ! ! D5 172.9637 -DE/DX = 0.0007 ! ! D6 65.6785 -DE/DX = -0.0018 ! ! D7 66.4371 -DE/DX = -0.0022 ! ! D8 -55.1872 -DE/DX = 0.0079 ! ! D9 68.5136 -DE/DX = 0.0004 ! ! D10 66.4357 -DE/DX = -0.002 ! ! D11 -106.3081 -DE/DX = -0.0006 ! ! D12 -202.8203 -DE/DX = -0.0003 ! ! D13 37.2866 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.64807 NET REACTION COORDINATE UP TO THIS POINT = 4.69557 # OF POINTS ALONG THE PATH = 47 # 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 H 1 1.082764( 1) 3 3 H 1 1.084200( 2) 2 107.992( 16) 4 4 C 1 1.505808( 3) 3 110.616( 17) 2 121.575( 30) 0 5 5 C 4 1.316689( 4) 1 123.217( 18) 3 37.018( 31) 0 6 6 H 5 1.073830( 5) 4 121.883( 19) 1 -6.241( 32) 0 7 7 H 5 1.072323( 6) 4 122.035( 20) 1 173.804( 33) 0 8 8 H 4 1.075568( 7) 1 116.578( 21) 5 173.219( 34) 0 9 9 H 5 3.298497( 8) 4 104.797( 22) 1 65.646( 35) 0 10 10 C 5 2.828502( 9) 4 86.615( 23) 1 66.437( 36) 0 11 11 C 10 1.316740( 10) 5 86.619( 24) 4 -55.126( 37) 0 12 12 H 10 1.071692( 11) 5 77.222( 25) 4 68.671( 38) 0 13 13 C 11 1.505804( 12) 10 123.198( 26) 5 66.441( 39) 0 14 14 H 11 1.075677( 13) 10 119.867( 27) 5 -106.572( 40) 0 15 15 H 13 1.084584( 14) 11 110.932( 28) 10 -203.155( 41) 0 16 16 H 13 1.082168( 15) 11 110.630( 29) 10 37.021( 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 1 0 0.000000 0.000000 1.082764 3 1 0 1.031184 0.000000 -0.334886 4 6 0 -0.732209 1.200728 -0.538128 5 6 0 -0.524602 1.692447 -1.741782 6 1 0 0.255800 1.321319 -2.379236 7 1 0 -1.123319 2.486508 -2.142881 8 1 0 -1.531201 1.588817 0.068373 9 1 0 -1.559582 -0.664219 -3.804554 10 6 0 -1.620546 -0.719228 -2.733323 11 6 0 -0.708517 -1.338618 -2.013348 12 1 0 -2.467871 -0.240828 -2.284216 13 6 0 -0.692780 -1.318101 -0.507766 14 1 0 0.135366 -1.797519 -2.497447 15 1 0 -0.151580 -2.171663 -0.114248 16 1 0 -1.700766 -1.351656 -0.115433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082764 0.000000 3 H 1.084200 1.753018 0.000000 4 C 1.505808 2.145966 2.143037 0.000000 5 C 2.484630 3.334313 2.695219 1.316689 0.000000 6 H 2.733510 3.714399 2.554696 2.092936 1.073830 7 H 3.469367 4.224849 3.754125 2.093187 1.072323 8 H 2.207621 2.428560 3.041837 1.075568 2.073799 9 H 4.165106 5.172944 4.380850 3.851247 3.298497 10 C 3.257992 4.207847 3.647117 3.048648 2.828502 11 C 2.519418 3.446709 2.763276 2.936854 3.048759 12 H 3.371355 4.181500 4.012640 2.852969 2.794295 13 C 1.573265 2.178789 2.177001 2.519320 3.257987 14 H 3.080039 4.008405 2.951311 3.685255 3.631315 15 H 2.179943 2.484338 2.482687 3.448162 4.209437 16 H 2.175524 2.480979 3.055926 2.762505 3.646222 6 7 8 9 10 6 H 0.000000 7 H 1.820851 0.000000 8 H 3.042321 2.421128 0.000000 9 H 3.044586 3.588671 4.480685 0.000000 10 C 2.794617 3.297362 3.631055 1.074373 0.000000 11 C 2.852902 3.849731 3.685139 2.094646 1.316740 12 H 3.141293 3.044037 3.124041 1.820899 1.071692 13 C 3.371756 4.163414 3.079782 3.470981 2.484452 14 H 3.123400 4.479162 4.563787 2.421930 2.074024 15 H 4.182948 5.172832 4.009728 4.227672 3.335713 16 H 4.012200 4.378983 2.951088 3.755278 2.694392 11 12 13 14 15 11 C 0.000000 12 H 2.091373 0.000000 13 C 1.505804 2.732625 0.000000 14 H 1.075677 3.040658 2.207827 0.000000 15 H 2.147260 3.715117 1.084584 2.429396 0.000000 16 H 2.141684 2.554606 1.082168 3.040423 1.752824 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.9916 H2-C1-C4=110.9387 H3-C1-C4=110.6156 C1-C4-C5=123.2168 C4-C5-H6=121.8828 C4-C5-H7=122.0354 H6-C5-H7=116.0817 C1-C4-H8=116.5784 C5-C4-H8=119.8585 C4-C5-H9=104.7966 H6-C5-H9= 67.0375 H7-C5-H9= 96.8897 C4-C5-C10= 86.6147 H6-C5-C10= 77.2211 H7-C5-C10=106.4943 H9-C5-C10= 18.1988 C5-C10-C11= 86.619 C5-C10-H12= 77.2222 C11-C10-H12=121.9027 C10-C11-C13=123.198 C10-C11-H14=119.867 C13-C11-H14=116.5891 C11-C13-H15=110.9325 C11-C13-H16=110.6301 H15-C13-H16=107.9896 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 0.758070 1.212588 0.210621 2 1 0 1.229146 2.106330 -0.178853 3 1 0 0.816283 1.247733 1.292686 4 6 0 1.433895 -0.025389 -0.316762 5 6 0 1.383211 -1.190661 0.294174 6 1 0 0.934191 -1.304067 1.263003 7 1 0 1.787828 -2.081281 -0.145096 8 1 0 1.880672 0.048763 -1.292333 9 1 0 -1.789027 -2.082290 0.145883 10 6 0 -1.383345 -1.190257 -0.294546 11 6 0 -1.433841 -0.025052 0.316645 12 1 0 -0.935274 -1.303690 -1.261442 13 6 0 -0.757676 1.212667 -0.210895 14 1 0 -1.880689 0.049159 1.292299 15 1 0 -1.229231 2.108023 0.179355 16 1 0 -0.815783 1.247950 -1.290925 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6297043 3.5003907 2.2727248 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 227.9987040799 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) = -231.679399300 A.U. after 12 cycles Convg = 0.9740D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000609061 0.000045448 -0.002865405 2 1 0.000233555 -0.000065801 0.000778071 3 1 -0.000387689 -0.000020109 -0.000234999 4 6 0.001072135 0.002147890 0.001552265 5 6 0.004888822 0.007835191 0.004681255 6 1 -0.001072708 0.001404126 0.001221454 7 1 -0.000164955 0.002075468 0.000363913 8 1 -0.000042288 0.000229820 0.000507298 9 1 -0.000379918 -0.001445774 -0.000072501 10 6 -0.002524718 -0.010037830 -0.004134036 11 6 -0.000673106 -0.002744499 -0.000692057 12 1 -0.000176656 -0.000690514 -0.000557774 13 6 -0.000002713 0.001137006 -0.000807978 14 1 0.000143280 -0.000462372 0.000034645 15 1 -0.000402915 0.000340144 -0.000022437 16 1 -0.001119187 0.000251806 0.000248288 ------------------------------------------------------------------- Cartesian Forces: Max 0.010037830 RMS 0.002388373 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000778( 1) 3 H 1 -0.000296( 2) 2 -0.000478( 16) 4 C 1 -0.000576( 3) 3 -0.000619( 17) 2 0.000128( 30) 0 5 C 4 -0.001347( 4) 1 -0.007510( 18) 3 -0.000896( 31) 0 6 H 5 -0.001990( 5) 4 0.000692( 19) 1 -0.001264( 32) 0 7 H 5 0.001493( 6) 4 -0.000898( 20) 1 0.002455( 33) 0 8 H 4 0.000400( 7) 1 -0.000356( 21) 5 0.000632( 34) 0 9 H 5 0.001198( 8) 4 -0.005412( 22) 1 -0.001376( 35) 0 10 C 5 0.014330( 9) 4 0.005928( 23) 1 -0.002203( 36) 0 11 C 10 -0.001406( 10) 5 0.003216( 24) 4 0.008068( 37) 0 12 H 10 -0.000402( 11) 5 0.001586( 25) 4 0.000414( 38) 0 13 C 11 -0.000574( 12) 10 -0.007115( 26) 5 -0.001788( 39) 0 14 H 11 0.000294( 13) 10 0.000444( 27) 5 -0.000561( 40) 0 15 H 13 -0.000477( 14) 11 0.000326( 28) 10 -0.000308( 41) 0 16 H 13 0.001125( 15) 11 -0.000341( 29) 10 -0.000558( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.014329505 RMS 0.003420943 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 48 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38341 B2 0.00986 0.38802 B3 0.00542 0.00256 0.50989 B4 0.00476 0.00105 0.05211 0.58974 B5 0.00126 0.00335 -0.00119 -0.00257 0.40003 B6 -0.00056 -0.00254 0.00122 0.01168 0.00411 B7 0.00087 -0.00149 0.00860 0.00764 -0.00101 B8 0.00042 0.00140 -0.00197 -0.00401 -0.00746 B9 0.00208 -0.00199 -0.03151 0.05867 0.01471 B10 0.00175 0.00141 -0.01466 -0.00380 -0.00264 B11 -0.00123 0.00350 -0.00536 -0.00045 0.00162 B12 -0.00305 0.00091 -0.03850 -0.02113 -0.00113 B13 0.00002 -0.00165 0.00238 0.00220 -0.00121 B14 0.00370 -0.00116 -0.00607 0.00187 0.00081 B15 -0.00808 0.00548 0.00341 0.00272 0.00061 A1 0.00388 0.02055 -0.02262 -0.03186 -0.00253 A2 -0.01253 0.01587 0.01513 -0.01577 0.00240 A3 0.01867 -0.01100 0.07328 0.17699 0.00027 A4 -0.00163 0.00240 0.00030 0.03182 0.00306 A5 0.00125 0.00015 0.01201 0.03327 -0.01983 A6 -0.00100 0.00428 0.04092 -0.03813 -0.00447 A7 0.01904 0.00875 -0.03264 -0.08239 -0.06174 A8 0.00331 -0.02103 -0.03581 0.38319 0.10767 A9 0.00760 -0.00089 -0.12545 0.14886 0.03287 A10 0.00166 -0.00045 0.00762 -0.00771 -0.00071 A11 0.00229 -0.00010 -0.07534 0.01018 0.01009 A12 0.00112 -0.00098 -0.00081 0.00252 0.00064 A13 0.00273 -0.00268 0.01557 -0.00666 -0.00031 A14 -0.00214 0.00229 0.00261 -0.00082 -0.00157 D1 0.00637 0.00082 0.01246 -0.01377 0.00209 D2 -0.00816 0.00224 0.00028 -0.04661 -0.00529 D3 -0.00158 0.00164 -0.00979 0.01724 0.01610 D4 0.00062 0.00086 0.00553 -0.00656 -0.00752 D5 -0.00051 0.00041 -0.00318 0.01091 0.00173 D6 -0.00282 0.00160 0.00555 -0.01341 0.00893 D7 0.00626 -0.00608 0.02397 0.11835 -0.00407 D8 -0.00441 -0.00030 0.06977 -0.09055 -0.00870 D9 -0.00104 0.00115 -0.00205 -0.00263 -0.00194 D10 0.00823 -0.00635 -0.03314 0.01436 0.02021 D11 0.00105 -0.00166 0.00224 -0.00155 -0.00054 D12 0.00272 -0.00267 0.02700 0.02523 0.00126 D13 0.00169 -0.00134 0.00705 -0.03737 -0.00177 B6 B7 B8 B9 B10 B6 0.39114 B7 0.00112 0.38817 B8 0.00406 -0.00364 0.13686 B9 -0.00504 0.00338 -0.04665 0.22373 B10 0.00606 0.00101 -0.01039 0.06818 0.59673 B11 -0.00036 0.00023 0.00729 -0.00098 0.00378 B12 -0.00063 0.00104 -0.00188 -0.03312 0.04556 B13 0.00017 -0.00110 -0.00487 0.00644 0.00819 B14 0.00049 0.00034 -0.00103 0.00551 0.00473 B15 -0.00150 0.00044 0.00571 -0.00714 0.00170 A1 -0.00104 0.00179 -0.00500 -0.00538 -0.01085 A2 -0.00209 0.00765 -0.00428 -0.00498 -0.00430 A3 0.01009 -0.02021 0.01505 0.07821 0.01393 A4 -0.01993 0.00441 -0.00368 -0.00855 -0.01017 A5 0.00267 -0.00184 -0.00317 -0.00837 -0.00857 A6 0.00124 0.00121 0.00047 -0.00257 -0.00033 A7 0.04109 0.00852 0.89603 -0.15316 -0.06983 A8 -0.04807 -0.00764 -0.79633 0.62304 0.22273 A9 -0.00182 -0.00390 0.10258 0.49879 0.26561 A10 0.00101 0.00142 0.00091 0.04077 -0.03001 A11 0.00072 0.00081 0.01207 0.08472 0.21539 A12 0.00006 0.00064 -0.00160 0.00235 0.04251 A13 0.00012 0.00094 -0.00344 -0.00667 -0.01114 A14 0.00057 -0.00093 -0.00398 -0.00554 -0.00291 D1 0.00143 0.00014 -0.00034 -0.00724 0.02660 D2 0.00007 -0.00158 -0.00199 0.01219 -0.01310 D3 0.00812 0.00029 0.00751 -0.04291 0.00826 D4 -0.00881 -0.00141 -0.00457 0.02618 0.00172 D5 -0.00100 0.00580 0.00052 -0.00069 0.00033 D6 -0.00688 0.00183 -0.03073 0.01306 0.04816 D7 0.00611 -0.00180 0.07778 0.21346 -0.04526 D8 -0.00134 -0.00023 0.00208 -0.01792 -0.09417 D9 -0.00025 -0.00125 -0.00161 -0.00302 0.03289 D10 -0.00576 -0.00066 0.06270 0.19435 0.11336 D11 0.00008 0.00072 0.00722 -0.00843 0.00005 D12 0.00142 0.00149 -0.00157 -0.00566 -0.01456 D13 -0.00197 -0.00011 -0.00071 0.01755 -0.03194 B11 B12 B13 B14 B15 B11 0.39730 B12 -0.00310 0.51697 B13 0.00021 0.00745 0.38699 B14 -0.00116 0.00059 0.00188 0.39085 B15 0.00149 0.00490 -0.00029 0.00812 0.38116 A1 -0.00115 0.02169 -0.00045 -0.00104 0.00222 A2 -0.00163 0.00698 -0.00004 -0.00241 0.00694 A3 -0.00140 -0.08419 0.00419 0.00472 0.00608 A4 0.00147 0.00413 -0.00160 -0.00019 -0.00034 A5 -0.00077 0.00487 0.00011 -0.00068 0.00037 A6 0.00016 -0.00026 -0.00018 -0.00066 0.00126 A7 0.03085 -0.02622 0.01431 0.00349 0.00173 A8 -0.01053 -0.12876 -0.01281 0.02242 0.00502 A9 0.02890 -0.08750 -0.00427 0.03467 -0.00899 A10 -0.01382 0.00856 -0.00178 0.00069 -0.00153 A11 -0.00124 0.02900 -0.02200 0.01907 -0.01267 A12 0.00362 -0.04043 0.00207 0.00096 -0.00358 A13 -0.00219 0.04505 -0.00120 0.00028 -0.01338 A14 0.00277 0.04447 0.00432 -0.01741 0.00025 D1 -0.00273 0.02530 0.00142 0.00072 -0.00229 D2 0.00044 0.03692 -0.00064 0.00079 -0.00509 D3 0.00032 -0.00731 -0.00133 -0.00017 -0.00122 D4 0.00237 0.00288 -0.00118 0.00093 0.00049 D5 0.00209 -0.00154 -0.00054 0.00027 0.00059 D6 -0.04253 0.02088 0.00020 0.00439 -0.00422 D7 0.05682 -0.05732 0.00125 0.00902 -0.00004 D8 -0.01814 0.08468 -0.00817 -0.00343 -0.00052 D9 0.00124 -0.00385 0.00305 0.00059 -0.00012 D10 0.01768 0.02415 0.00464 0.01220 0.00250 D11 -0.00204 -0.00840 -0.00532 0.00018 -0.00072 D12 -0.00520 -0.00628 0.00260 0.00687 0.01239 D13 0.00040 0.00680 -0.00267 -0.01299 -0.00797 A1 A2 A3 A4 A5 A1 0.26023 A2 0.11669 0.28455 A3 -0.07184 -0.02346 0.79223 A4 0.00022 0.00071 -0.03631 0.26606 A5 -0.00398 -0.00433 0.02216 0.09233 0.26332 A6 0.00479 0.02326 0.13784 -0.02194 0.00619 A7 -0.01375 -0.02285 0.04382 0.00374 -0.00123 A8 -0.09253 -0.02639 0.72195 -0.03009 -0.03092 A9 -0.08058 -0.05740 0.50601 -0.03722 -0.05166 A10 -0.00430 -0.00382 0.01161 -0.00512 0.00160 A11 -0.01572 0.00714 0.13295 -0.01585 -0.01568 A12 -0.00007 0.00108 0.00518 -0.00164 -0.00006 A13 -0.00138 -0.00277 -0.01775 0.00076 0.00071 A14 -0.00003 0.00048 0.00715 -0.00061 -0.00039 D1 -0.02740 -0.05797 -0.07506 -0.00544 -0.00142 D2 0.03890 -0.03084 -0.14028 0.00051 0.00102 D3 0.00389 0.00347 -0.01279 -0.01252 -0.05085 D4 -0.00600 -0.00220 0.00484 0.04878 0.01824 D5 0.00469 -0.01074 -0.02974 -0.00469 0.00405 D6 0.00070 -0.00047 -0.00935 0.00119 0.00524 D7 -0.03756 -0.06085 0.22764 -0.03640 -0.00244 D8 0.02321 -0.04056 -0.31156 0.01143 0.00638 D9 -0.00105 -0.00126 0.00588 0.00007 0.00066 D10 -0.03034 -0.04517 0.05725 -0.02070 -0.02280 D11 0.00042 0.00117 -0.00024 0.00116 0.00033 D12 -0.00466 0.00009 0.00592 -0.00343 -0.00233 D13 0.00643 -0.00283 -0.06442 0.00591 0.00482 A6 A7 A8 A9 A10 A6 0.29831 A7 -0.00121 9.51781 A8 -0.00448 -8.94858 11.54152 A9 -0.00927 0.47245 2.19361 3.21239 A10 -0.00119 -0.04398 0.08842 0.08450 0.19626 A11 -0.00489 0.10003 0.39402 0.75847 0.01282 A12 0.00025 -0.00851 0.01371 -0.00188 -0.00554 A13 0.00080 0.00295 -0.06436 -0.09451 -0.00152 A14 -0.00060 -0.02637 -0.01441 -0.03320 -0.00228 D1 -0.00080 -0.01771 -0.09431 -0.01524 0.00102 D2 0.00132 0.00150 -0.14657 -0.02384 -0.00283 D3 -0.00886 0.02018 0.00531 -0.02992 -0.00772 D4 -0.00457 -0.01335 -0.00526 0.04186 -0.00643 D5 -0.02723 0.00521 -0.00140 0.00460 0.00056 D6 -0.00078 -0.15532 0.15014 -0.10190 0.06588 D7 -0.00159 0.48521 0.80503 1.32036 -0.03051 D8 0.00476 0.23261 -0.51964 -0.29390 0.04136 D9 0.00006 -0.11412 0.16653 0.00560 -0.00470 D10 -0.00213 0.32457 0.90500 1.32743 0.00811 D11 -0.00021 -0.02901 0.01976 -0.01401 -0.02670 D12 0.00053 -0.03028 0.00839 -0.11050 0.00165 D13 0.00138 0.03952 -0.01983 -0.01566 0.00073 A11 A12 A13 A14 D1 A11 0.79253 A12 0.14355 0.29837 A13 -0.01223 0.00571 0.26254 A14 -0.01435 -0.02225 0.09017 0.26318 D1 0.00385 0.00010 -0.00152 0.00070 0.15942 D2 -0.06475 -0.00258 0.00340 -0.00215 0.10331 D3 -0.00699 -0.00139 0.00213 0.00272 -0.00091 D4 0.01036 0.00029 -0.00264 -0.00226 0.00215 D5 -0.00019 0.00036 -0.00013 -0.00071 0.01730 D6 0.04169 -0.00732 0.01256 0.00225 -0.00171 D7 0.00780 0.00650 -0.03367 -0.04009 -0.00940 D8 -0.28646 -0.03122 0.03233 -0.04182 0.04329 D9 0.00489 0.01801 0.00031 0.00065 -0.00035 D10 0.18605 -0.03012 -0.01910 -0.05440 0.00647 D11 0.02859 0.02709 -0.00391 0.00452 -0.00075 D12 -0.08483 0.00561 -0.02191 -0.05109 0.00264 D13 -0.04472 0.00696 0.05552 0.01379 -0.00547 D2 D3 D4 D5 D6 D2 0.23003 D3 -0.00173 0.15181 D4 -0.00390 -0.03152 0.13665 D5 0.03666 -0.01991 -0.01528 0.09904 D6 0.00194 0.00057 -0.00327 0.00009 0.89139 D7 0.12201 -0.10372 -0.04658 -0.00204 -0.89884 D8 0.19677 -0.00455 0.00019 -0.00360 0.25763 D9 -0.00076 0.00053 -0.00422 -0.00098 0.22599 D10 0.05007 -0.01338 0.01562 0.00012 0.00465 D11 0.00055 -0.00006 -0.00031 -0.00174 0.00268 D12 -0.00308 0.00023 0.00187 0.00018 -0.00709 D13 0.02159 0.00134 -0.00457 -0.00102 0.00604 D7 D8 D9 D10 D11 D7 2.06251 D8 0.05828 0.97477 D9 -0.20303 -0.13892 0.26562 D10 0.75280 0.30997 0.02518 1.10827 D11 -0.00388 0.00123 0.00322 -0.06314 0.09908 D12 0.00719 0.03957 -0.00352 0.00035 -0.01598 D13 0.05485 0.15496 0.00246 0.16171 -0.01855 D12 D13 D12 0.14491 D13 -0.04532 0.17479 ANGLE THETA= 124.60991 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 98 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04613 0.00111 0.00000 0.00231 0.00231 2.04844 B2 2.04884 -0.00045 0.00000 -0.00091 -0.00091 2.04793 B3 2.84557 -0.00004 0.00000 -0.00006 -0.00006 2.84550 B4 2.48818 -0.00004 0.00000 -0.00011 -0.00011 2.48808 B5 2.02924 -0.00197 0.00000 -0.00386 -0.00386 2.02538 B6 2.02640 0.00147 0.00000 0.00292 0.00292 2.02932 B7 2.03253 0.00036 0.00000 0.00066 0.00066 2.03319 B8 6.23326 -0.00015 0.00000 -0.00080 -0.00080 6.23245 B9 5.34509 0.00019 0.00000 -0.00004 -0.00004 5.34506 B10 2.48828 -0.00004 0.00000 -0.00018 -0.00018 2.48810 B11 2.02520 -0.00007 0.00000 -0.00010 -0.00010 2.02510 B12 2.84556 -0.00002 0.00000 -0.00005 -0.00005 2.84551 B13 2.03274 0.00023 0.00000 0.00046 0.00046 2.03320 B14 2.04957 -0.00040 0.00000 -0.00086 -0.00086 2.04871 B15 2.04500 0.00126 0.00000 0.00263 0.00263 2.04763 A1 1.88481 0.00000 0.00000 -0.00003 -0.00003 1.88478 A2 1.93061 0.00001 0.00000 0.00010 0.00010 1.93071 A3 2.15054 -0.00012 0.00000 -0.00019 -0.00019 2.15035 A4 2.12726 0.00008 0.00000 0.00029 0.00029 2.12755 A5 2.12992 -0.00005 0.00000 -0.00018 -0.00018 2.12974 A6 2.03468 0.00001 0.00000 0.00001 0.00001 2.03469 A7 1.82905 -0.00023 0.00000 -0.00003 -0.00003 1.82902 A8 1.51171 0.00012 0.00000 0.00005 0.00005 1.51176 A9 1.51179 -0.00002 0.00000 -0.00005 -0.00005 1.51173 A10 1.34778 0.00004 0.00000 0.00006 0.00006 1.34784 A11 2.15021 0.00004 0.00000 0.00015 0.00015 2.15037 A12 2.09207 0.00000 0.00000 -0.00001 -0.00001 2.09206 A13 1.93614 0.00004 0.00000 0.00015 0.00015 1.93629 A14 1.93086 -0.00004 0.00000 -0.00013 -0.00013 1.93073 D1 2.12189 0.00001 0.00000 0.00014 0.00014 2.12203 D2 0.64609 -0.00002 0.00000 -0.00009 -0.00009 0.64601 D3 -0.10893 -0.00003 0.00000 0.00006 0.00006 -0.10887 D4 3.03345 0.00000 0.00000 -0.00014 -0.00014 3.03332 D5 3.02325 0.00000 0.00000 0.00003 0.00003 3.02327 D6 1.14573 0.00008 0.00000 0.00023 0.00023 1.14596 D7 1.15954 -0.00003 0.00000 0.00008 0.00008 1.15963 D8 -0.96212 0.00003 0.00000 -0.00008 -0.00008 -0.96221 D9 1.19853 0.00000 0.00000 -0.00007 -0.00007 1.19846 D10 1.15961 -0.00004 0.00000 0.00000 0.00000 1.15961 D11 -1.86003 0.00001 0.00000 0.00008 0.00008 -1.85996 D12 -3.54573 -0.00002 0.00000 -0.00006 -0.00006 -3.54579 D13 0.64614 -0.00003 0.00000 -0.00012 -0.00012 0.64602 Item Value Threshold Pt 48 Converged? Maximum Force 0.001972 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.003861 0.001800 NO RMS Displacement 0.000964 0.001200 YES Predicted change in energy=-7.269746D-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 H 1 1.083987( 1) 3 3 H 1 1.083716( 2) 2 107.990( 16) 4 4 C 1 1.505775( 3) 3 110.622( 17) 2 121.583( 30) 0 5 5 C 4 1.316634( 4) 1 123.206( 18) 3 37.013( 31) 0 6 6 H 5 1.071787( 5) 4 121.899( 19) 1 -6.238( 32) 0 7 7 H 5 1.073870( 6) 4 122.025( 20) 1 173.796( 33) 0 8 8 H 4 1.075916( 7) 1 116.579( 21) 5 173.221( 34) 0 9 9 H 5 3.298072( 8) 4 104.795( 22) 1 65.659( 35) 0 10 10 C 5 2.828482( 9) 4 86.618( 23) 1 66.442( 36) 0 11 11 C 10 1.316645( 10) 5 86.616( 24) 4 -55.131( 37) 0 12 12 H 10 1.071638( 11) 5 77.225( 25) 4 68.667( 38) 0 13 13 C 11 1.505778( 12) 10 123.207( 26) 5 66.441( 39) 0 14 14 H 11 1.075922( 13) 10 119.866( 27) 5 -106.568( 40) 0 15 15 H 13 1.084129( 14) 11 110.941( 28) 10 -203.159( 41) 0 16 16 H 13 1.083558( 15) 11 110.623( 29) 10 37.014( 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 1 0 0.000000 0.000000 1.083987 3 1 0 1.030735 0.000000 -0.334705 4 6 0 -0.732358 1.200550 -0.538226 5 6 0 -0.524612 1.692026 -1.741894 6 1 0 0.254322 1.321714 -2.378178 7 1 0 -1.124383 2.487020 -2.143711 8 1 0 -1.531682 1.588707 0.068414 9 1 0 -1.559612 -0.664604 -3.804017 10 6 0 -1.620369 -0.719786 -2.733252 11 6 0 -0.708410 -1.338952 -2.013170 12 1 0 -2.467746 -0.241436 -2.284317 13 6 0 -0.692604 -1.318354 -0.507616 14 1 0 0.135773 -1.797889 -2.497255 15 1 0 -0.151626 -2.171476 -0.114091 16 1 0 -1.701918 -1.351893 -0.114859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083987 0.000000 3 H 1.083716 1.753596 0.000000 4 C 1.505775 2.146915 2.142718 0.000000 5 C 2.484425 3.335232 2.694854 1.316634 0.000000 6 H 2.732643 3.714592 2.554511 2.091325 1.071787 7 H 3.470591 4.227001 3.755304 2.094342 1.073870 8 H 2.207876 2.429285 3.041787 1.075916 2.074145 9 H 4.164689 5.173651 4.380379 3.850784 3.298072 10 C 3.257968 4.208919 3.646844 3.048671 2.828482 11 C 2.519422 3.447755 2.763089 2.936853 3.048639 12 H 3.371374 4.182527 4.012312 2.853021 2.794328 13 C 1.573350 2.179669 2.176661 2.519404 3.257922 14 H 3.080117 4.009505 2.951269 3.685388 3.631279 15 H 2.179751 2.484690 2.482328 3.447854 4.208979 16 H 2.176541 2.482211 3.056687 2.763015 3.646743 6 7 8 9 10 6 H 0.000000 7 H 1.820368 0.000000 8 H 3.040872 2.422056 0.000000 9 H 3.044476 3.588701 4.480391 0.000000 10 C 2.794328 3.298055 3.631299 1.073905 0.000000 11 C 2.852934 3.850732 3.685370 2.094379 1.316645 12 H 3.140367 3.044482 3.124257 1.820238 1.071638 13 C 3.371295 4.164627 3.080075 3.470641 2.484450 14 H 3.124125 4.480339 4.564219 2.422043 2.074135 15 H 4.182494 5.173703 4.009593 4.227131 3.335358 16 H 4.012189 4.380302 2.951219 3.755330 2.694846 11 12 13 14 15 11 C 0.000000 12 H 2.091249 0.000000 13 C 1.505778 2.732681 0.000000 14 H 1.075922 3.040756 2.207901 0.000000 15 H 2.146999 3.714747 1.084129 2.429328 0.000000 16 H 2.142617 2.554634 1.083558 3.041682 1.753602 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.9899 H2-C1-C4=110.9431 H3-C1-C4=110.6215 C1-C4-C5=123.2058 C4-C5-H6=121.8995 C4-C5-H7=122.0251 H6-C5-H7=116.0754 C1-C4-H8=116.5792 C5-C4-H8=119.8687 C4-C5-H9=104.795 H6-C5-H9= 67.0455 H7-C5-H9= 96.8782 C4-C5-C10= 86.6176 H6-C5-C10= 77.2241 H7-C5-C10=106.4834 H9-C5-C10= 18.1939 C5-C10-C11= 86.6159 C5-C10-H12= 77.2254 C11-C10-H12=121.9034 C10-C11-C13=123.2069 C10-C11-H14=119.8662 C13-C11-H14=116.5807 C11-C13-H15=110.941 C11-C13-H16=110.6228 H15-C13-H16=107.9916 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 0.757989 1.212569 0.210744 2 1 0 1.229447 2.107413 -0.179140 3 1 0 0.816099 1.247750 1.292329 4 6 0 1.433880 -0.025317 -0.316673 5 6 0 1.383190 -1.190448 0.294412 6 1 0 0.935052 -1.303803 1.261391 7 1 0 1.788323 -2.082345 -0.145571 8 1 0 1.880773 0.048900 -1.292569 9 1 0 -1.788545 -2.082208 0.145622 10 6 0 -1.383322 -1.190336 -0.294415 11 6 0 -1.433873 -0.025175 0.316649 12 1 0 -0.935279 -1.303820 -1.261259 13 6 0 -0.757845 1.212635 -0.210775 14 1 0 -1.880781 0.049073 1.292543 15 1 0 -1.229267 2.107628 0.179206 16 1 0 -0.815937 1.247837 -1.292201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6296841 3.5003112 2.2726718 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 227.9943123111 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) = -231.679408331 A.U. after 8 cycles Convg = 0.8316D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000280642 -0.000028077 -0.001949157 2 1 0.000230919 -0.000051731 -0.000080199 3 1 -0.000064105 -0.000015941 -0.000322759 4 6 0.000832595 0.002249324 0.001792921 5 6 0.003179416 0.009204495 0.005059449 6 1 0.000031219 0.000874740 0.000309315 7 1 0.000461276 0.001235778 0.000820104 8 1 0.000155737 0.000132737 0.000350664 9 1 -0.000320745 -0.001459523 -0.000420335 10 6 -0.002633625 -0.009967276 -0.003884941 11 6 -0.000438889 -0.002874884 -0.000719833 12 1 -0.000209016 -0.000680137 -0.000505935 13 6 -0.001041222 0.001396141 -0.000552700 14 1 0.000007679 -0.000390804 0.000107269 15 1 -0.000265609 0.000100623 0.000092500 16 1 -0.000206273 0.000274534 -0.000096364 ------------------------------------------------------------------- Cartesian Forces: Max 0.009967276 RMS 0.002389771 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000080( 1) 3 H 1 0.000039( 2) 2 -0.000473( 16) 4 C 1 -0.000547( 3) 3 -0.000598( 17) 2 0.000101( 30) 0 5 C 4 -0.001271( 4) 1 -0.007537( 18) 3 -0.000875( 31) 0 6 H 5 -0.000463( 5) 4 0.000700( 19) 1 -0.001249( 32) 0 7 H 5 0.000350( 6) 4 -0.000961( 20) 1 0.002473( 33) 0 8 H 4 0.000130( 7) 1 -0.000349( 21) 5 0.000626( 34) 0 9 H 5 0.001406( 8) 4 -0.003676( 22) 1 -0.001746( 35) 0 10 C 5 0.014156( 9) 4 0.003980( 23) 1 -0.001951( 36) 0 11 C 10 -0.001283( 10) 5 0.003035( 24) 4 0.008043( 37) 0 12 H 10 -0.000350( 11) 5 0.001580( 25) 4 0.000348( 38) 0 13 C 11 -0.000548( 12) 10 -0.007153( 26) 5 -0.001895( 39) 0 14 H 11 0.000124( 13) 10 0.000436( 27) 5 -0.000566( 40) 0 15 H 13 -0.000178( 14) 11 0.000339( 28) 10 -0.000332( 41) 0 16 H 13 0.000149( 15) 11 -0.000322( 29) 10 -0.000543( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.014156369 RMS 0.003248396 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 48 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38386 B2 0.01029 0.38761 B3 0.00442 0.00294 0.50993 B4 -0.00003 0.00293 0.05226 0.59013 B5 0.00120 0.00230 0.00057 0.00595 0.39881 B6 0.00065 -0.00223 -0.00012 0.00531 0.00292 B7 0.00046 -0.00113 0.00829 0.00613 -0.00005 B8 -0.00421 0.00312 -0.00166 -0.00288 0.00066 B9 0.01483 -0.00700 -0.03189 0.05781 -0.00802 B10 -0.00412 0.00369 -0.01443 -0.00316 0.00779 B11 -0.00059 0.00320 -0.00530 -0.00016 0.00044 B12 -0.00450 0.00148 -0.03845 -0.02100 0.00143 B13 -0.00059 -0.00128 0.00219 0.00125 0.00004 B14 0.00393 -0.00146 -0.00573 0.00354 0.00014 B15 -0.00739 0.00588 0.00227 -0.00272 0.00023 A1 0.00249 0.02111 -0.02259 -0.03185 -0.00004 A2 -0.01368 0.01631 0.01517 -0.01566 0.00444 A3 0.02274 -0.01262 0.07319 0.17687 -0.00700 A4 -0.00088 0.00209 0.00030 0.03187 0.00171 A5 0.00166 0.00003 0.01193 0.03292 -0.02050 A6 -0.00090 0.00424 0.04093 -0.03809 -0.00465 A7 -0.02023 0.02333 -0.03006 -0.07303 0.00719 A8 0.06996 -0.04649 -0.03903 0.37287 -0.01022 A9 0.03419 -0.01146 -0.12604 0.14807 -0.01468 A10 0.00041 0.00005 0.00763 -0.00775 0.00154 A11 0.00547 -0.00135 -0.07543 0.00999 0.00441 A12 0.00103 -0.00093 -0.00082 0.00248 0.00082 A13 0.00195 -0.00238 0.01559 -0.00659 0.00108 A14 -0.00330 0.00274 0.00265 -0.00072 0.00049 D1 0.00714 0.00053 0.01242 -0.01391 0.00073 D2 -0.00854 0.00238 0.00031 -0.04650 -0.00463 D3 0.00000 0.00099 -0.00980 0.01734 0.01326 D4 0.00019 0.00102 0.00556 -0.00647 -0.00676 D5 0.00001 0.00020 -0.00319 0.01088 0.00080 D6 0.01452 -0.00512 0.00487 -0.01533 -0.02185 D7 0.00245 -0.00473 0.02432 0.11973 0.00255 D8 -0.00311 -0.00080 0.06973 -0.09068 -0.01102 D9 0.00050 0.00057 -0.00215 -0.00298 -0.00465 D10 0.02394 -0.01260 -0.03349 0.01389 -0.00789 D11 0.00058 -0.00147 0.00224 -0.00157 0.00031 D12 0.00265 -0.00263 0.02698 0.02510 0.00140 D13 0.00171 -0.00136 0.00707 -0.03729 -0.00182 B6 B7 B8 B9 B10 B6 0.39357 B7 0.00079 0.38786 B8 -0.00220 -0.00502 0.13867 B9 0.01191 0.00744 -0.04949 0.22556 B10 -0.00177 -0.00083 -0.00886 0.06670 0.59770 B11 0.00043 0.00047 0.00747 -0.00179 0.00412 B12 -0.00255 0.00059 -0.00152 -0.03343 0.04577 B13 -0.00052 -0.00141 -0.00568 0.00900 0.00704 B14 0.00058 0.00060 0.00052 0.00105 0.00676 B15 0.00012 0.00004 0.00042 0.00735 -0.00498 A1 -0.00287 0.00134 -0.00476 -0.00537 -0.01079 A2 -0.00362 0.00729 -0.00400 -0.00522 -0.00414 A3 0.01547 -0.01890 0.01429 0.07838 0.01365 A4 -0.01895 0.00466 -0.00375 -0.00870 -0.01013 A5 0.00325 -0.00174 -0.00357 -0.00745 -0.00901 A6 0.00136 0.00125 0.00049 -0.00269 -0.00029 A7 -0.01194 -0.00318 0.91116 -0.17671 -0.05707 A8 0.04123 0.01286 -0.81672 0.64816 0.20787 A9 0.03337 0.00466 0.09762 0.49993 0.26376 A10 -0.00064 0.00100 0.00107 0.04093 -0.03002 A11 0.00495 0.00182 0.01138 0.08511 0.21505 A12 -0.00006 0.00061 -0.00163 0.00247 0.04246 A13 -0.00093 0.00070 -0.00325 -0.00684 -0.01103 A14 -0.00096 -0.00130 -0.00370 -0.00576 -0.00275 D1 0.00246 0.00038 -0.00060 -0.00688 0.02640 D2 -0.00044 -0.00169 -0.00182 0.01189 -0.01294 D3 0.01018 0.00081 0.00735 -0.04322 0.00832 D4 -0.00939 -0.00154 -0.00441 0.02594 0.00185 D5 -0.00031 0.00597 0.00041 -0.00063 0.00028 D6 0.01624 0.00725 -0.03531 0.01757 0.04523 D7 0.00090 -0.00288 0.07969 0.20994 -0.04345 D8 0.00040 0.00018 0.00175 -0.01763 -0.09437 D9 0.00183 -0.00079 -0.00220 -0.00213 0.03240 D10 0.01504 0.00440 0.05977 0.19502 0.11227 D11 -0.00054 0.00056 0.00727 -0.00834 0.00004 D12 0.00135 0.00146 -0.00168 -0.00530 -0.01472 D13 -0.00195 -0.00010 -0.00064 0.01734 -0.03185 B11 B12 B13 B14 B15 B11 0.39721 B12 -0.00301 0.51701 B13 0.00039 0.00717 0.38672 B14 -0.00141 0.00109 0.00217 0.39063 B15 0.00219 0.00326 -0.00095 0.00832 0.38214 A1 -0.00105 0.02170 -0.00074 -0.00055 0.00064 A2 -0.00156 0.00701 -0.00027 -0.00201 0.00563 A3 -0.00168 -0.08424 0.00503 0.00328 0.01070 A4 0.00141 0.00414 -0.00143 -0.00046 0.00051 A5 -0.00075 0.00477 0.00015 -0.00079 0.00084 A6 0.00014 -0.00025 -0.00015 -0.00070 0.00137 A7 0.03242 -0.02326 0.00741 0.01668 -0.04314 A8 -0.01396 -0.13211 -0.00029 -0.00042 0.08098 A9 0.02707 -0.08784 0.00122 0.02528 0.02118 A10 -0.01372 0.00855 -0.00205 0.00114 -0.00295 A11 -0.00145 0.02893 -0.02136 0.01795 -0.00905 A12 0.00363 -0.04044 0.00205 0.00100 -0.00369 A13 -0.00214 0.04508 -0.00135 0.00056 -0.01428 A14 0.00284 0.04451 0.00409 -0.01701 -0.00106 D1 -0.00276 0.02526 0.00156 0.00045 -0.00141 D2 0.00045 0.03695 -0.00070 0.00092 -0.00553 D3 0.00019 -0.00729 -0.00099 -0.00074 0.00057 D4 0.00239 0.00291 -0.00125 0.00108 -0.00001 D5 0.00206 -0.00156 -0.00044 0.00008 0.00118 D6 -0.04353 0.02023 0.00357 -0.00161 0.01550 D7 0.05691 -0.05689 0.00065 0.01026 -0.00441 D8 -0.01822 0.08464 -0.00792 -0.00388 0.00096 D9 0.00118 -0.00396 0.00332 0.00007 0.00165 D10 0.01660 0.02395 0.00789 0.00665 0.02034 D11 -0.00200 -0.00840 -0.00542 0.00035 -0.00125 D12 -0.00517 -0.00632 0.00257 0.00691 0.01232 D13 0.00039 0.00682 -0.00265 -0.01301 -0.00794 A1 A2 A3 A4 A5 A1 0.26021 A2 0.11670 0.28458 A3 -0.07179 -0.02350 0.79215 A4 0.00025 0.00072 -0.03638 0.26603 A5 -0.00407 -0.00442 0.02244 0.09238 0.26337 A6 0.00480 0.02327 0.13780 -0.02194 0.00619 A7 -0.01182 -0.02050 0.03757 0.00316 -0.00459 A8 -0.09418 -0.02903 0.72782 -0.03000 -0.02565 A9 -0.08027 -0.05766 0.50551 -0.03771 -0.04982 A10 -0.00434 -0.00383 0.01170 -0.00508 0.00152 A11 -0.01571 0.00709 0.13298 -0.01590 -0.01545 A12 -0.00009 0.00107 0.00523 -0.00163 -0.00006 A13 -0.00137 -0.00276 -0.01777 0.00076 0.00066 A14 -0.00003 0.00050 0.00711 -0.00060 -0.00047 D1 -0.02743 -0.05800 -0.07497 -0.00543 -0.00136 D2 0.03893 -0.03081 -0.14037 0.00050 0.00098 D3 0.00395 0.00349 -0.01294 -0.01257 -0.05075 D4 -0.00598 -0.00218 0.00478 0.04878 0.01821 D5 0.00469 -0.01075 -0.02974 -0.00470 0.00409 D6 0.00050 -0.00097 -0.00848 0.00110 0.00655 D7 -0.03724 -0.06052 0.22663 -0.03653 -0.00280 D8 0.02320 -0.04060 -0.31151 0.01142 0.00648 D9 -0.00112 -0.00135 0.00611 0.00009 0.00079 D10 -0.03015 -0.04532 0.05695 -0.02098 -0.02171 D11 0.00040 0.00116 -0.00019 0.00117 0.00030 D12 -0.00470 0.00006 0.00604 -0.00340 -0.00233 D13 0.00645 -0.00281 -0.06449 0.00590 0.00482 A6 A7 A8 A9 A10 A6 0.29831 A7 -0.00101 9.64453 A8 -0.00495 -9.11872 11.75334 A9 -0.00953 0.43147 2.23210 3.20917 A10 -0.00117 -0.04272 0.08775 0.08511 0.19621 A11 -0.00492 0.09435 0.39994 0.75861 0.01287 A12 0.00025 -0.00875 0.01424 -0.00160 -0.00555 A13 0.00081 0.00455 -0.06616 -0.09468 -0.00152 A14 -0.00059 -0.02406 -0.01698 -0.03343 -0.00229 D1 -0.00081 -0.01989 -0.09149 -0.01465 0.00100 D2 0.00132 0.00293 -0.14857 -0.02438 -0.00281 D3 -0.00888 0.01889 0.00565 -0.03090 -0.00765 D4 -0.00456 -0.01202 -0.00703 0.04145 -0.00642 D5 -0.02723 0.00429 -0.00044 0.00462 0.00057 D6 -0.00092 -0.19342 0.19471 -0.09614 0.06591 D7 -0.00158 0.50127 0.78207 1.31378 -0.03026 D8 0.00475 0.22988 -0.51652 -0.29356 0.04137 D9 0.00005 -0.11902 0.17308 0.00716 -0.00474 D10 -0.00229 0.30034 0.92776 1.32553 0.00847 D11 -0.00020 -0.02862 0.01965 -0.01372 -0.02672 D12 0.00053 -0.03127 0.01016 -0.10974 0.00161 D13 0.00138 0.04013 -0.02090 -0.01611 0.00075 A11 A12 A13 A14 D1 A11 0.79261 A12 0.14358 0.29837 A13 -0.01226 0.00570 0.26256 A14 -0.01440 -0.02226 0.09019 0.26321 D1 0.00393 0.00011 -0.00154 0.00066 0.15946 D2 -0.06482 -0.00259 0.00341 -0.00213 0.10329 D3 -0.00708 -0.00137 0.00215 0.00274 -0.00089 D4 0.01030 0.00028 -0.00262 -0.00224 0.00212 D5 -0.00018 0.00037 -0.00014 -0.00072 0.01731 D6 0.04272 -0.00716 0.01222 0.00176 -0.00110 D7 0.00694 0.00649 -0.03344 -0.03976 -0.00969 D8 -0.28640 -0.03120 0.03231 -0.04185 0.04333 D9 0.00511 0.01802 0.00025 0.00056 -0.00027 D10 0.18614 -0.02995 -0.01920 -0.05453 0.00682 D11 0.02861 0.02708 -0.00392 0.00451 -0.00075 D12 -0.08474 0.00560 -0.02193 -0.05112 0.00266 D13 -0.04478 0.00696 0.05553 0.01381 -0.00548 D2 D3 D4 D5 D6 D2 0.23005 D3 -0.00175 0.15171 D4 -0.00388 -0.03153 0.13666 D5 0.03665 -0.01992 -0.01529 0.09904 D6 0.00148 0.00040 -0.00366 0.00026 0.90023 D7 0.12218 -0.10400 -0.04640 -0.00218 -0.90422 D8 0.19673 -0.00456 0.00016 -0.00359 0.25823 D9 -0.00082 0.00058 -0.00427 -0.00094 0.22745 D10 0.04975 -0.01396 0.01538 0.00013 0.00806 D11 0.00055 -0.00003 -0.00030 -0.00173 0.00273 D12 -0.00309 0.00027 0.00185 0.00020 -0.00662 D13 0.02159 0.00132 -0.00456 -0.00103 0.00576 D7 D8 D9 D10 D11 D7 2.06443 D8 0.05788 0.97481 D9 -0.20366 -0.13882 0.26580 D10 0.74891 0.31017 0.02610 1.10715 D11 -0.00380 0.00123 0.00321 -0.06297 0.09907 D12 0.00710 0.03961 -0.00348 0.00079 -0.01599 D13 0.05490 0.15494 0.00243 0.16145 -0.01854 D12 D13 D12 0.14490 D13 -0.04532 0.17479 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 146.55901 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 98 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04844 -0.00001 -0.00005 0.00004 -0.00001 2.04843 B2 2.04793 0.00000 0.00002 -0.00003 -0.00001 2.04792 B3 2.84550 -0.00001 0.00000 -0.00002 -0.00002 2.84548 B4 2.48808 0.00004 0.00000 0.00008 0.00009 2.48816 B5 2.02538 0.00001 0.00009 -0.00007 0.00002 2.02541 B6 2.02932 -0.00004 -0.00007 0.00001 -0.00006 2.02926 B7 2.03319 0.00000 -0.00002 0.00003 0.00001 2.03320 B8 6.23245 0.00009 0.00001 0.00019 0.00019 6.23264 B9 5.34506 -0.00002 -0.00001 -0.00007 -0.00008 5.34498 B10 2.48810 0.00003 0.00000 0.00010 0.00011 2.48820 B11 2.02510 -0.00002 0.00000 -0.00005 -0.00005 2.02506 B12 2.84551 -0.00001 0.00000 -0.00002 -0.00002 2.84549 B13 2.03320 0.00001 -0.00001 0.00003 0.00002 2.03322 B14 2.04871 0.00000 0.00002 -0.00001 0.00001 2.04871 B15 2.04763 -0.00002 -0.00006 0.00003 -0.00003 2.04760 A1 1.88478 0.00001 0.00000 0.00001 0.00001 1.88479 A2 1.93071 0.00000 0.00000 -0.00001 -0.00001 1.93070 A3 2.15035 0.00000 0.00000 -0.00002 -0.00001 2.15033 A4 2.12755 -0.00001 -0.00001 -0.00003 -0.00004 2.12751 A5 2.12974 -0.00001 0.00000 -0.00003 -0.00002 2.12972 A6 2.03469 0.00001 0.00000 0.00002 0.00002 2.03471 A7 1.82902 0.00010 0.00000 0.00005 0.00005 1.82907 A8 1.51176 -0.00006 0.00000 0.00002 0.00002 1.51178 A9 1.51173 -0.00001 0.00000 0.00002 0.00002 1.51175 A10 1.34784 0.00002 0.00000 0.00008 0.00008 1.34792 A11 2.15037 -0.00002 0.00000 -0.00003 -0.00004 2.15033 A12 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A13 1.93629 0.00000 0.00000 -0.00001 -0.00001 1.93627 A14 1.93073 0.00001 0.00000 0.00002 0.00002 1.93075 D1 2.12203 -0.00002 0.00000 -0.00010 -0.00010 2.12193 D2 0.64601 0.00001 0.00000 0.00009 0.00010 0.64610 D3 -0.10887 -0.00003 0.00000 -0.00017 -0.00018 -0.10905 D4 3.03332 0.00001 0.00000 0.00001 0.00001 3.03333 D5 3.02327 -0.00001 0.00000 -0.00010 -0.00010 3.02317 D6 1.14596 -0.00006 -0.00001 -0.00012 -0.00013 1.14583 D7 1.15963 0.00001 0.00000 -0.00005 -0.00005 1.15957 D8 -0.96221 -0.00001 0.00000 0.00001 0.00001 -0.96220 D9 1.19846 -0.00001 0.00000 0.00000 0.00000 1.19846 D10 1.15961 -0.00002 0.00000 -0.00004 -0.00004 1.15957 D11 -1.85996 0.00001 0.00000 0.00004 0.00004 -1.85992 D12 -3.54579 0.00000 0.00000 0.00000 0.00001 -3.54579 D13 0.64602 0.00001 0.00000 0.00008 0.00008 0.64610 Item Value Threshold Pt 48 Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000192 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in energy=-2.584979D-08 Optimization completed. -- Optimized point # 48 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.084 -DE/DX = -0.0001 ! ! B2 1.0837 -DE/DX = 0.0 ! ! B3 1.5058 -DE/DX = -0.0005 ! ! B4 1.3167 -DE/DX = -0.0013 ! ! B5 1.0718 -DE/DX = -0.0005 ! ! B6 1.0738 -DE/DX = 0.0004 ! ! B7 1.0759 -DE/DX = 0.0001 ! ! B8 3.2982 -DE/DX = 0.0014 ! ! B9 2.8284 -DE/DX = 0.0142 ! ! B10 1.3167 -DE/DX = -0.0013 ! ! B11 1.0716 -DE/DX = -0.0004 ! ! B12 1.5058 -DE/DX = -0.0005 ! ! B13 1.0759 -DE/DX = 0.0001 ! ! B14 1.0841 -DE/DX = -0.0002 ! ! B15 1.0835 -DE/DX = 0.0001 ! ! A1 107.9904 -DE/DX = -0.0005 ! ! A2 110.6211 -DE/DX = -0.0006 ! ! A3 123.205 -DE/DX = -0.0075 ! ! A4 121.8973 -DE/DX = 0.0007 ! ! A5 122.0238 -DE/DX = -0.001 ! ! A6 116.5806 -DE/DX = -0.0003 ! ! A7 104.798 -DE/DX = -0.0037 ! ! A8 86.6185 -DE/DX = 0.004 ! ! A9 86.6169 -DE/DX = 0.003 ! ! A10 77.23 -DE/DX = 0.0016 ! ! A11 123.2048 -DE/DX = -0.0072 ! ! A12 119.866 -DE/DX = 0.0004 ! ! A13 110.9404 -DE/DX = 0.0003 ! ! A14 110.6239 -DE/DX = -0.0003 ! ! D1 121.5773 -DE/DX = 0.0001 ! ! D2 37.0189 -DE/DX = -0.0009 ! ! D3 -6.2479 -DE/DX = -0.0012 ! ! D4 173.7969 -DE/DX = 0.0025 ! ! D5 173.2151 -DE/DX = 0.0006 ! ! D6 65.6513 -DE/DX = -0.0017 ! ! D7 66.4386 -DE/DX = -0.002 ! ! D8 -55.1298 -DE/DX = 0.008 ! ! D9 68.6665 -DE/DX = 0.0003 ! ! D10 66.4386 -DE/DX = -0.0019 ! ! D11 -106.5656 -DE/DX = -0.0006 ! ! D12 -203.1586 -DE/DX = -0.0003 ! ! D13 37.0187 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.84510 NET REACTION COORDINATE UP TO THIS POINT = 4.79546 # OF POINTS ALONG THE PATH = 48 # 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 H 1 1.084783( 1) 3 3 H 1 1.083373( 2) 2 107.976( 16) 4 4 C 1 1.505923( 3) 3 110.597( 17) 2 121.486( 30) 0 5 5 C 4 1.316709( 4) 1 123.245( 18) 3 36.754( 31) 0 6 6 H 5 1.070476( 5) 4 121.895( 19) 1 -5.971( 32) 0 7 7 H 5 1.074644( 6) 4 122.008( 20) 1 174.038( 33) 0 8 8 H 4 1.076209( 7) 1 116.567( 21) 5 173.456( 34) 0 9 9 H 5 3.320644( 8) 4 104.388( 22) 1 65.623( 35) 0 10 10 C 5 2.846092( 9) 4 86.359( 23) 1 66.441( 36) 0 11 11 C 10 1.316688( 10) 5 86.357( 24) 4 -55.078( 37) 0 12 12 H 10 1.071445( 11) 5 77.144( 25) 4 68.811( 38) 0 13 13 C 11 1.505935( 12) 10 123.253( 26) 5 66.440( 39) 0 14 14 H 11 1.076165( 13) 10 119.864( 27) 5 -106.811( 40) 0 15 15 H 13 1.083889( 14) 11 110.898( 28) 10 -203.501( 41) 0 16 16 H 13 1.084379( 15) 11 110.595( 29) 10 36.751( 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 1 0 0.000000 0.000000 1.084783 3 1 0 1.030488 0.000000 -0.334352 4 6 0 -0.731141 1.202109 -0.536817 5 6 0 -0.519480 1.698862 -1.737716 6 1 0 0.258540 1.329555 -2.373497 7 1 0 -1.116755 2.498085 -2.136921 8 1 0 -1.530851 1.589751 0.070162 9 1 0 -1.555563 -0.680582 -3.809300 10 6 0 -1.617659 -0.729066 -2.737420 11 6 0 -0.705037 -1.342105 -2.012871 12 1 0 -2.465859 -0.249371 -2.291949 13 6 0 -0.692450 -1.317375 -0.507191 14 1 0 0.140567 -1.802457 -2.493663 15 1 0 -0.153789 -2.170421 -0.110994 16 1 0 -1.703572 -1.349509 -0.116707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084783 0.000000 3 H 1.083373 1.753811 0.000000 4 C 1.505923 2.146909 2.142287 0.000000 5 C 2.485085 3.335040 2.694060 1.316709 0.000000 6 H 2.732773 3.714063 2.553768 2.090240 1.070476 7 H 3.471887 4.226931 3.755041 2.094895 1.074644 8 H 2.208107 2.429047 3.041611 1.076209 2.074416 9 H 4.170580 5.180253 4.384759 3.864368 3.320644 10 C 3.262181 4.213976 3.649514 3.059085 2.846092 11 C 2.519915 3.448736 2.762375 2.941503 3.059023 12 H 3.375749 4.188672 4.014824 2.862958 2.809124 13 C 1.572326 2.179300 2.175745 2.519955 3.262176 14 H 3.080092 4.009226 2.950158 3.690059 3.642300 15 H 2.178691 2.482793 2.482564 3.447987 4.213229 16 H 2.176454 2.483326 3.056735 2.762764 3.649974 6 7 8 9 10 6 H 0.000000 7 H 1.820128 0.000000 8 H 3.039916 2.422346 0.000000 9 H 3.064824 3.618470 4.495025 0.000000 10 C 2.809000 3.320543 3.642384 1.074772 0.000000 11 C 2.862918 3.864189 3.690091 2.094795 1.316688 12 H 3.149922 3.064740 3.136269 1.821245 1.071445 13 C 3.375458 4.170586 3.080200 3.471943 2.485163 14 H 3.136536 4.494750 4.568798 2.422057 2.074354 15 H 4.187931 5.179442 4.008492 4.226353 3.334446 16 H 4.015018 4.385156 2.950254 3.755611 2.694525 11 12 13 14 15 11 C 0.000000 12 H 2.091039 0.000000 13 C 1.505935 2.733308 0.000000 14 H 1.076165 3.040759 2.208007 0.000000 15 H 2.146419 3.713847 1.083889 2.428818 0.000000 16 H 2.143027 2.554029 1.084379 3.042356 1.753783 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.9762 H2-C1-C4=110.8836 H3-C1-C4=110.5972 C1-C4-C5=123.2455 C4-C5-H6=121.8949 C4-C5-H7=122.008 H6-C5-H7=116.097 C1-C4-H8=116.5673 C5-C4-H8=119.8647 C4-C5-H9=104.3881 H6-C5-H9= 66.9859 H7-C5-H9= 97.3399 C4-C5-C10= 86.359 H6-C5-C10= 77.145 H7-C5-C10=106.8282 H9-C5-C10= 18.0472 C5-C10-C11= 86.3565 C5-C10-H12= 77.1435 C11-C10-H12=121.8949 C10-C11-C13=123.2529 C10-C11-H14=119.864 C13-C11-H14=116.5608 C11-C13-H15=110.8977 C11-C13-H16=110.5949 H15-C13-H16=107.9656 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 -0.757483 1.211248 -0.210913 2 1 0 -1.229035 2.107511 0.177812 3 1 0 -0.815650 1.244937 -1.292198 4 6 0 -1.435980 -0.024806 0.317875 5 6 0 -1.392228 -1.189974 -0.293837 6 1 0 -0.945012 -1.305343 -1.259553 7 1 0 -1.802984 -2.080154 0.146299 8 1 0 -1.882503 0.051509 1.294102 9 1 0 1.803610 -2.079710 -0.146636 10 6 0 1.392531 -1.189689 0.293830 11 6 0 1.435991 -0.024548 -0.317911 12 1 0 0.944908 -1.305248 1.260409 13 6 0 0.757262 1.211469 0.210697 14 1 0 1.882485 0.051832 -1.294098 15 1 0 1.228191 2.107174 -0.177574 16 1 0 0.815438 1.245290 1.292986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6346779 3.4786485 2.2649912 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 227.8177386899 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) = -231.679935788 A.U. after 12 cycles Convg = 0.9782D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121776 0.000066120 -0.001295532 2 1 0.000252183 -0.000062674 -0.000600025 3 1 0.000184190 -0.000017545 -0.000388116 4 6 0.000654139 0.002369168 0.001703044 5 6 0.001941500 0.009537009 0.005451849 6 1 0.000773873 0.000491925 -0.000331754 7 1 0.000736482 0.000738155 0.001006967 8 1 0.000305230 0.000037866 0.000225362 9 1 -0.000373840 -0.001379847 0.000251929 10 6 -0.002128913 -0.009742857 -0.004363147 11 6 -0.000399188 -0.002820137 -0.000835363 12 1 -0.000360012 -0.000565976 -0.000453362 13 6 -0.001718714 0.001403602 -0.000412512 14 1 -0.000122426 -0.000300520 0.000179298 15 1 -0.000171591 -0.000053314 0.000162045 16 1 0.000305310 0.000299024 -0.000300683 ------------------------------------------------------------------- Cartesian Forces: Max 0.009742857 RMS 0.002391497 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000600( 1) 3 H 1 0.000295( 2) 2 -0.000517( 16) 4 C 1 -0.000532( 3) 3 -0.000607( 17) 2 0.000122( 30) 0 5 C 4 -0.001471( 4) 1 -0.007539( 18) 3 -0.000878( 31) 0 6 H 5 0.000590( 5) 4 0.000717( 19) 1 -0.001187( 32) 0 7 H 5 -0.000234( 6) 4 -0.000951( 20) 1 0.002328( 33) 0 8 H 4 -0.000086( 7) 1 -0.000363( 21) 5 0.000592( 34) 0 9 H 5 0.000948( 8) 4 -0.006777( 22) 1 -0.001243( 35) 0 10 C 5 0.013938( 9) 4 0.007504( 23) 1 -0.002022( 36) 0 11 C 10 -0.001439( 10) 5 0.003334( 24) 4 0.008276( 37) 0 12 H 10 -0.000157( 11) 5 0.001549( 25) 4 0.000420( 38) 0 13 C 11 -0.000537( 12) 10 -0.007135( 26) 5 -0.001595( 39) 0 14 H 11 -0.000048( 13) 10 0.000416( 27) 5 -0.000539( 40) 0 15 H 13 0.000016( 14) 11 0.000338( 28) 10 -0.000337( 41) 0 16 H 13 -0.000402( 15) 11 -0.000332( 29) 10 -0.000560( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.013938440 RMS 0.003493669 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 49 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38386 B2 0.01029 0.38761 B3 0.00442 0.00294 0.50993 B4 -0.00003 0.00293 0.05226 0.59013 B5 0.00120 0.00230 0.00057 0.00595 0.39881 B6 0.00065 -0.00223 -0.00012 0.00531 0.00292 B7 0.00046 -0.00113 0.00829 0.00613 -0.00005 B8 -0.00421 0.00312 -0.00166 -0.00288 0.00066 B9 0.01483 -0.00700 -0.03189 0.05781 -0.00802 B10 -0.00412 0.00369 -0.01443 -0.00316 0.00779 B11 -0.00059 0.00320 -0.00530 -0.00016 0.00044 B12 -0.00450 0.00148 -0.03845 -0.02100 0.00143 B13 -0.00059 -0.00128 0.00219 0.00125 0.00004 B14 0.00393 -0.00146 -0.00573 0.00354 0.00014 B15 -0.00739 0.00588 0.00227 -0.00272 0.00023 A1 0.00249 0.02111 -0.02259 -0.03185 -0.00004 A2 -0.01368 0.01631 0.01517 -0.01566 0.00444 A3 0.02274 -0.01262 0.07319 0.17687 -0.00700 A4 -0.00088 0.00209 0.00030 0.03187 0.00171 A5 0.00166 0.00003 0.01193 0.03292 -0.02050 A6 -0.00090 0.00424 0.04093 -0.03809 -0.00465 A7 -0.02023 0.02333 -0.03006 -0.07303 0.00719 A8 0.06996 -0.04649 -0.03903 0.37287 -0.01022 A9 0.03419 -0.01146 -0.12604 0.14807 -0.01468 A10 0.00041 0.00005 0.00763 -0.00775 0.00154 A11 0.00547 -0.00135 -0.07543 0.00999 0.00441 A12 0.00103 -0.00093 -0.00082 0.00248 0.00082 A13 0.00195 -0.00238 0.01559 -0.00659 0.00108 A14 -0.00330 0.00274 0.00265 -0.00072 0.00049 D1 0.00714 0.00053 0.01242 -0.01391 0.00073 D2 -0.00854 0.00238 0.00031 -0.04650 -0.00463 D3 0.00000 0.00099 -0.00980 0.01734 0.01326 D4 0.00019 0.00102 0.00556 -0.00647 -0.00676 D5 0.00001 0.00020 -0.00319 0.01088 0.00080 D6 0.01452 -0.00512 0.00487 -0.01533 -0.02185 D7 0.00245 -0.00473 0.02432 0.11973 0.00255 D8 -0.00311 -0.00080 0.06973 -0.09068 -0.01102 D9 0.00050 0.00057 -0.00215 -0.00298 -0.00465 D10 0.02394 -0.01260 -0.03349 0.01389 -0.00789 D11 0.00058 -0.00147 0.00224 -0.00157 0.00031 D12 0.00265 -0.00263 0.02698 0.02510 0.00140 D13 0.00171 -0.00136 0.00707 -0.03729 -0.00182 B6 B7 B8 B9 B10 B6 0.39357 B7 0.00079 0.38786 B8 -0.00220 -0.00502 0.13867 B9 0.01191 0.00744 -0.04949 0.22556 B10 -0.00177 -0.00083 -0.00886 0.06670 0.59770 B11 0.00043 0.00047 0.00747 -0.00179 0.00412 B12 -0.00255 0.00059 -0.00152 -0.03343 0.04577 B13 -0.00052 -0.00141 -0.00568 0.00900 0.00704 B14 0.00058 0.00060 0.00052 0.00105 0.00676 B15 0.00012 0.00004 0.00042 0.00735 -0.00498 A1 -0.00287 0.00134 -0.00476 -0.00537 -0.01079 A2 -0.00362 0.00729 -0.00400 -0.00522 -0.00414 A3 0.01547 -0.01890 0.01429 0.07838 0.01365 A4 -0.01895 0.00466 -0.00375 -0.00870 -0.01013 A5 0.00325 -0.00174 -0.00357 -0.00745 -0.00901 A6 0.00136 0.00125 0.00049 -0.00269 -0.00029 A7 -0.01194 -0.00318 0.91116 -0.17671 -0.05707 A8 0.04123 0.01286 -0.81672 0.64816 0.20787 A9 0.03337 0.00466 0.09762 0.49993 0.26376 A10 -0.00064 0.00100 0.00107 0.04093 -0.03002 A11 0.00495 0.00182 0.01138 0.08511 0.21505 A12 -0.00006 0.00061 -0.00163 0.00247 0.04246 A13 -0.00093 0.00070 -0.00325 -0.00684 -0.01103 A14 -0.00096 -0.00130 -0.00370 -0.00576 -0.00275 D1 0.00246 0.00038 -0.00060 -0.00688 0.02640 D2 -0.00044 -0.00169 -0.00182 0.01189 -0.01294 D3 0.01018 0.00081 0.00735 -0.04322 0.00832 D4 -0.00939 -0.00154 -0.00441 0.02594 0.00185 D5 -0.00031 0.00597 0.00041 -0.00063 0.00028 D6 0.01624 0.00725 -0.03531 0.01757 0.04523 D7 0.00090 -0.00288 0.07969 0.20994 -0.04345 D8 0.00040 0.00018 0.00175 -0.01763 -0.09437 D9 0.00183 -0.00079 -0.00220 -0.00213 0.03240 D10 0.01504 0.00440 0.05977 0.19502 0.11227 D11 -0.00054 0.00056 0.00727 -0.00834 0.00004 D12 0.00135 0.00146 -0.00168 -0.00530 -0.01472 D13 -0.00195 -0.00010 -0.00064 0.01734 -0.03185 B11 B12 B13 B14 B15 B11 0.39721 B12 -0.00301 0.51701 B13 0.00039 0.00717 0.38672 B14 -0.00141 0.00109 0.00217 0.39063 B15 0.00219 0.00326 -0.00095 0.00832 0.38214 A1 -0.00105 0.02170 -0.00074 -0.00055 0.00064 A2 -0.00156 0.00701 -0.00027 -0.00201 0.00563 A3 -0.00168 -0.08424 0.00503 0.00328 0.01070 A4 0.00141 0.00414 -0.00143 -0.00046 0.00051 A5 -0.00075 0.00477 0.00015 -0.00079 0.00084 A6 0.00014 -0.00025 -0.00015 -0.00070 0.00137 A7 0.03242 -0.02326 0.00741 0.01668 -0.04314 A8 -0.01396 -0.13211 -0.00029 -0.00042 0.08098 A9 0.02707 -0.08784 0.00122 0.02528 0.02118 A10 -0.01372 0.00855 -0.00205 0.00114 -0.00295 A11 -0.00145 0.02893 -0.02136 0.01795 -0.00905 A12 0.00363 -0.04044 0.00205 0.00100 -0.00369 A13 -0.00214 0.04508 -0.00135 0.00056 -0.01428 A14 0.00284 0.04451 0.00409 -0.01701 -0.00106 D1 -0.00276 0.02526 0.00156 0.00045 -0.00141 D2 0.00045 0.03695 -0.00070 0.00092 -0.00553 D3 0.00019 -0.00729 -0.00099 -0.00074 0.00057 D4 0.00239 0.00291 -0.00125 0.00108 -0.00001 D5 0.00206 -0.00156 -0.00044 0.00008 0.00118 D6 -0.04353 0.02023 0.00357 -0.00161 0.01550 D7 0.05691 -0.05689 0.00065 0.01026 -0.00441 D8 -0.01822 0.08464 -0.00792 -0.00388 0.00096 D9 0.00118 -0.00396 0.00332 0.00007 0.00165 D10 0.01660 0.02395 0.00789 0.00665 0.02034 D11 -0.00200 -0.00840 -0.00542 0.00035 -0.00125 D12 -0.00517 -0.00632 0.00257 0.00691 0.01232 D13 0.00039 0.00682 -0.00265 -0.01301 -0.00794 A1 A2 A3 A4 A5 A1 0.26021 A2 0.11670 0.28458 A3 -0.07179 -0.02350 0.79215 A4 0.00025 0.00072 -0.03638 0.26603 A5 -0.00407 -0.00442 0.02244 0.09238 0.26337 A6 0.00480 0.02327 0.13780 -0.02194 0.00619 A7 -0.01182 -0.02050 0.03757 0.00316 -0.00459 A8 -0.09418 -0.02903 0.72782 -0.03000 -0.02565 A9 -0.08027 -0.05766 0.50551 -0.03771 -0.04982 A10 -0.00434 -0.00383 0.01170 -0.00508 0.00152 A11 -0.01571 0.00709 0.13298 -0.01590 -0.01545 A12 -0.00009 0.00107 0.00523 -0.00163 -0.00006 A13 -0.00137 -0.00276 -0.01777 0.00076 0.00066 A14 -0.00003 0.00050 0.00711 -0.00060 -0.00047 D1 -0.02743 -0.05800 -0.07497 -0.00543 -0.00136 D2 0.03893 -0.03081 -0.14037 0.00050 0.00098 D3 0.00395 0.00349 -0.01294 -0.01257 -0.05075 D4 -0.00598 -0.00218 0.00478 0.04878 0.01821 D5 0.00469 -0.01075 -0.02974 -0.00470 0.00409 D6 0.00050 -0.00097 -0.00848 0.00110 0.00655 D7 -0.03724 -0.06052 0.22663 -0.03653 -0.00280 D8 0.02320 -0.04060 -0.31151 0.01142 0.00648 D9 -0.00112 -0.00135 0.00611 0.00009 0.00079 D10 -0.03015 -0.04532 0.05695 -0.02098 -0.02171 D11 0.00040 0.00116 -0.00019 0.00117 0.00030 D12 -0.00470 0.00006 0.00604 -0.00340 -0.00233 D13 0.00645 -0.00281 -0.06449 0.00590 0.00482 A6 A7 A8 A9 A10 A6 0.29831 A7 -0.00101 9.64453 A8 -0.00495 -9.11872 11.75334 A9 -0.00953 0.43147 2.23210 3.20917 A10 -0.00117 -0.04272 0.08775 0.08511 0.19621 A11 -0.00492 0.09435 0.39994 0.75861 0.01287 A12 0.00025 -0.00875 0.01424 -0.00160 -0.00555 A13 0.00081 0.00455 -0.06616 -0.09468 -0.00152 A14 -0.00059 -0.02406 -0.01698 -0.03343 -0.00229 D1 -0.00081 -0.01989 -0.09149 -0.01465 0.00100 D2 0.00132 0.00293 -0.14857 -0.02438 -0.00281 D3 -0.00888 0.01889 0.00565 -0.03090 -0.00765 D4 -0.00456 -0.01202 -0.00703 0.04145 -0.00642 D5 -0.02723 0.00429 -0.00044 0.00462 0.00057 D6 -0.00092 -0.19342 0.19471 -0.09614 0.06591 D7 -0.00158 0.50127 0.78207 1.31378 -0.03026 D8 0.00475 0.22988 -0.51652 -0.29356 0.04137 D9 0.00005 -0.11902 0.17308 0.00716 -0.00474 D10 -0.00229 0.30034 0.92776 1.32553 0.00847 D11 -0.00020 -0.02862 0.01965 -0.01372 -0.02672 D12 0.00053 -0.03127 0.01016 -0.10974 0.00161 D13 0.00138 0.04013 -0.02090 -0.01611 0.00075 A11 A12 A13 A14 D1 A11 0.79261 A12 0.14358 0.29837 A13 -0.01226 0.00570 0.26256 A14 -0.01440 -0.02226 0.09019 0.26321 D1 0.00393 0.00011 -0.00154 0.00066 0.15946 D2 -0.06482 -0.00259 0.00341 -0.00213 0.10329 D3 -0.00708 -0.00137 0.00215 0.00274 -0.00089 D4 0.01030 0.00028 -0.00262 -0.00224 0.00212 D5 -0.00018 0.00037 -0.00014 -0.00072 0.01731 D6 0.04272 -0.00716 0.01222 0.00176 -0.00110 D7 0.00694 0.00649 -0.03344 -0.03976 -0.00969 D8 -0.28640 -0.03120 0.03231 -0.04185 0.04333 D9 0.00511 0.01802 0.00025 0.00056 -0.00027 D10 0.18614 -0.02995 -0.01920 -0.05453 0.00682 D11 0.02861 0.02708 -0.00392 0.00451 -0.00075 D12 -0.08474 0.00560 -0.02193 -0.05112 0.00266 D13 -0.04478 0.00696 0.05553 0.01381 -0.00548 D2 D3 D4 D5 D6 D2 0.23005 D3 -0.00175 0.15171 D4 -0.00388 -0.03153 0.13666 D5 0.03665 -0.01992 -0.01529 0.09904 D6 0.00148 0.00040 -0.00366 0.00026 0.90023 D7 0.12218 -0.10400 -0.04640 -0.00218 -0.90422 D8 0.19673 -0.00456 0.00016 -0.00359 0.25823 D9 -0.00082 0.00058 -0.00427 -0.00094 0.22745 D10 0.04975 -0.01396 0.01538 0.00013 0.00806 D11 0.00055 -0.00003 -0.00030 -0.00173 0.00273 D12 -0.00309 0.00027 0.00185 0.00020 -0.00662 D13 0.02159 0.00132 -0.00456 -0.00103 0.00576 D7 D8 D9 D10 D11 D7 2.06443 D8 0.05788 0.97481 D9 -0.20366 -0.13882 0.26580 D10 0.74891 0.31017 0.02610 1.10715 D11 -0.00380 0.00123 0.00321 -0.06297 0.09907 D12 0.00710 0.03961 -0.00348 0.00079 -0.01599 D13 0.05490 0.15494 0.00243 0.16145 -0.01854 D12 D13 D12 0.14490 D13 -0.04532 0.17479 ANGLE THETA= 138.34291 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 97 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04994 -0.00054 0.00000 -0.00117 -0.00117 2.04877 B2 2.04728 0.00027 0.00000 0.00057 0.00057 2.04784 B3 2.84578 0.00004 0.00000 0.00008 0.00008 2.84586 B4 2.48822 -0.00010 0.00000 -0.00020 -0.00020 2.48801 B5 2.02291 0.00109 0.00000 0.00214 0.00214 2.02505 B6 2.03078 -0.00060 0.00000 -0.00122 -0.00122 2.02957 B7 2.03374 -0.00022 0.00000 -0.00044 -0.00044 2.03330 B8 6.27511 -0.00035 0.00000 -0.00099 -0.00099 6.27412 B9 5.37833 0.00014 0.00000 0.00015 0.00015 5.37848 B10 2.48818 0.00000 0.00000 -0.00015 -0.00015 2.48803 B11 2.02474 0.00022 0.00000 0.00045 0.00045 2.02519 B12 2.84580 0.00004 0.00000 0.00007 0.00007 2.84587 B13 2.03366 -0.00017 0.00000 -0.00036 -0.00036 2.03330 B14 2.04825 0.00020 0.00000 0.00043 0.00043 2.04869 B15 2.04918 -0.00057 0.00000 -0.00123 -0.00123 2.04795 A1 1.88454 -0.00002 0.00000 -0.00002 -0.00002 1.88452 A2 1.93028 -0.00001 0.00000 -0.00002 -0.00002 1.93027 A3 2.15104 -0.00002 0.00000 0.00011 0.00011 2.15115 A4 2.12747 0.00000 0.00000 -0.00004 -0.00004 2.12743 A5 2.12944 0.00004 0.00000 0.00017 0.00017 2.12961 A6 2.03448 -0.00003 0.00000 -0.00011 -0.00011 2.03438 A7 1.82192 -0.00049 0.00000 -0.00017 -0.00017 1.82175 A8 1.50725 0.00022 0.00000 0.00001 0.00001 1.50726 A9 1.50721 -0.00001 0.00000 0.00002 0.00002 1.50723 A10 1.34641 -0.00001 0.00000 -0.00008 -0.00008 1.34633 A11 2.15117 0.00002 0.00000 0.00003 0.00003 2.15120 A12 2.09202 -0.00002 0.00000 -0.00002 -0.00002 2.09200 A13 1.93553 -0.00001 0.00000 -0.00003 -0.00003 1.93550 A14 1.93025 0.00002 0.00000 0.00003 0.00003 1.93027 D1 2.12034 0.00003 0.00000 0.00021 0.00021 2.12054 D2 0.64148 -0.00002 0.00000 -0.00016 -0.00016 0.64132 D3 -0.10421 0.00000 0.00000 0.00010 0.00010 -0.10411 D4 3.03753 -0.00002 0.00000 -0.00013 -0.00013 3.03740 D5 3.02738 -0.00001 0.00000 0.00003 0.00003 3.02741 D6 1.14534 0.00004 0.00000 0.00011 0.00011 1.14545 D7 1.15961 -0.00008 0.00000 -0.00001 -0.00001 1.15960 D8 -0.96129 0.00011 0.00000 0.00010 0.00010 -0.96119 D9 1.20097 0.00004 0.00000 0.00014 0.00014 1.20111 D10 1.15960 -0.00004 0.00000 -0.00001 -0.00001 1.15958 D11 -1.86420 -0.00002 0.00000 -0.00003 -0.00003 -1.86423 D12 -3.55176 0.00002 0.00000 0.00007 0.00007 -3.55169 D13 0.64143 -0.00002 0.00000 -0.00012 -0.00012 0.64131 Item Value Threshold Pt 49 Converged? Maximum Force 0.001088 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.002140 0.001800 NO RMS Displacement 0.000518 0.001200 YES Predicted change in energy=-2.249726D-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 H 1 1.084165( 1) 3 3 H 1 1.083672( 2) 2 107.975( 16) 4 4 C 1 1.505965( 3) 3 110.596( 17) 2 121.498( 30) 0 5 5 C 4 1.316601( 4) 1 123.252( 18) 3 36.745( 31) 0 6 6 H 5 1.071609( 5) 4 121.893( 19) 1 -5.965( 32) 0 7 7 H 5 1.074000( 6) 4 122.018( 20) 1 174.030( 33) 0 8 8 H 4 1.075977( 7) 1 116.561( 21) 5 173.458( 34) 0 9 9 H 5 3.320123( 8) 4 104.379( 22) 1 65.629( 35) 0 10 10 C 5 2.846171( 9) 4 86.360( 23) 1 66.440( 36) 0 11 11 C 10 1.316606( 10) 5 86.358( 24) 4 -55.072( 37) 0 12 12 H 10 1.071683( 11) 5 77.139( 25) 4 68.818( 38) 0 13 13 C 11 1.505971( 12) 10 123.254( 26) 5 66.439( 39) 0 14 14 H 11 1.075975( 13) 10 119.863( 27) 5 -106.813( 40) 0 15 15 H 13 1.084118( 14) 11 110.896( 28) 10 -203.497( 41) 0 16 16 H 13 1.083727( 15) 11 110.596( 29) 10 36.744( 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 1 0 0.000000 0.000000 1.084165 3 1 0 1.030778 0.000000 -0.334427 4 6 0 -0.731207 1.201997 -0.537095 5 6 0 -0.519531 1.698677 -1.737903 6 1 0 0.259371 1.328972 -2.374279 7 1 0 -1.116507 2.497233 -2.137159 8 1 0 -1.530837 1.589484 0.069676 9 1 0 -1.555377 -0.680830 -3.808697 10 6 0 -1.617269 -0.729528 -2.737642 11 6 0 -0.704775 -1.342387 -2.012927 12 1 0 -2.465756 -0.249713 -2.292276 13 6 0 -0.692425 -1.317561 -0.507212 14 1 0 0.140793 -1.802619 -2.493472 15 1 0 -0.153565 -2.170682 -0.110822 16 1 0 -1.702991 -1.349624 -0.117093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084165 0.000000 3 H 1.083672 1.753541 0.000000 4 C 1.505965 2.146612 2.142537 0.000000 5 C 2.485100 3.334589 2.694199 1.316601 0.000000 6 H 2.733247 3.714065 2.553866 2.091079 1.071609 7 H 3.471341 4.226072 3.754577 2.094349 1.074000 8 H 2.207890 2.428808 3.041650 1.075977 2.074128 9 H 4.169999 5.179075 4.384322 3.863634 3.320123 10 C 3.262278 4.213547 3.649632 3.059134 2.846171 11 C 2.520037 3.448288 2.762519 2.941541 3.059089 12 H 3.375921 4.188396 4.015132 2.863002 2.809154 13 C 1.572477 2.178968 2.176064 2.520034 3.262237 14 H 3.080042 4.008584 2.950082 3.689920 3.642250 15 H 2.178928 2.482627 2.482847 3.448238 4.213463 16 H 2.176091 2.482878 3.056504 2.762523 3.649622 6 7 8 9 10 6 H 0.000000 7 H 1.820467 0.000000 8 H 3.040663 2.421941 0.000000 9 H 3.064337 3.617558 4.494074 0.000000 10 C 2.809133 3.320140 3.642297 1.073946 0.000000 11 C 2.862920 3.863630 3.689916 2.094270 1.316606 12 H 3.150442 3.064350 3.136166 1.820490 1.071683 13 C 3.375795 4.170039 3.080040 3.471298 2.485144 14 H 3.136101 4.494050 4.568417 2.421821 2.074108 15 H 4.188238 5.179067 4.008530 4.225993 3.334598 16 H 4.015050 4.384397 2.950064 3.754599 2.694280 11 12 13 14 15 11 C 0.000000 12 H 2.091178 0.000000 13 C 1.505971 2.733397 0.000000 14 H 1.075975 3.040739 2.207886 0.000000 15 H 2.146605 3.714175 1.084118 2.428814 0.000000 16 H 2.142586 2.554024 1.083727 3.041696 1.753539 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.9752 H2-C1-C4=110.8943 H3-C1-C4=110.5962 C1-C4-C5=123.2516 C4-C5-H6=121.8929 C4-C5-H7=122.0177 H6-C5-H7=116.0894 C1-C4-H8=116.5612 C5-C4-H8=119.8649 C4-C5-H9=104.3785 H6-C5-H9= 66.9908 H7-C5-H9= 97.3312 C4-C5-C10= 86.3599 H6-C5-C10= 77.1387 H7-C5-C10=106.821 H9-C5-C10= 18.0366 C5-C10-C11= 86.3577 C5-C10-H12= 77.1392 C11-C10-H12=121.896 C10-C11-C13=123.2545 C10-C11-H14=119.8627 C13-C11-H14=116.5606 C11-C13-H15=110.8962 C11-C13-H16=110.5964 H15-C13-H16=107.9744 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 -0.757509 1.211331 -0.210833 2 1 0 -1.228670 2.107178 0.177600 3 1 0 -0.815637 1.245000 -1.292421 4 6 0 -1.435999 -0.024785 0.317939 5 6 0 -1.392380 -1.189876 -0.293696 6 1 0 -0.944695 -1.305402 -1.260431 7 1 0 -1.802751 -2.079603 0.146145 8 1 0 -1.882352 0.051577 1.293984 9 1 0 1.802974 -2.079360 -0.146220 10 6 0 1.392520 -1.189771 0.293687 11 6 0 1.435994 -0.024656 -0.317926 12 1 0 0.944824 -1.305440 1.260482 13 6 0 0.757382 1.211410 0.210821 14 1 0 1.882346 0.051742 -1.293966 15 1 0 1.228418 2.107275 -0.177589 16 1 0 0.815492 1.245107 1.292464 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6348693 3.4785918 2.2650052 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 227.8226842576 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) = -231.679938502 A.U. after 8 cycles Convg = 0.5041D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000299757 0.000026033 -0.001809799 2 1 0.000240498 -0.000051526 -0.000173436 3 1 -0.000017186 -0.000015772 -0.000334284 4 6 0.000796351 0.002221981 0.001746948 5 6 0.002813892 0.008949961 0.004984781 6 1 0.000165419 0.000784560 0.000190220 7 1 0.000480319 0.001094603 0.000829695 8 1 0.000170680 0.000106195 0.000320592 9 1 -0.000298241 -0.001384965 -0.000360655 10 6 -0.002424211 -0.009599197 -0.003759072 11 6 -0.000427847 -0.002816170 -0.000709043 12 1 -0.000219598 -0.000653653 -0.000485085 13 6 -0.001205881 0.001351559 -0.000530136 14 1 -0.000008529 -0.000360295 0.000118625 15 1 -0.000251994 0.000068782 0.000104484 16 1 -0.000113429 0.000277905 -0.000133835 ------------------------------------------------------------------- Cartesian Forces: Max 0.009599197 RMS 0.002307185 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000173( 1) 3 H 1 0.000087( 2) 2 -0.000493( 16) 4 C 1 -0.000540( 3) 3 -0.000604( 17) 2 0.000100( 30) 0 5 C 4 -0.001330( 4) 1 -0.007547( 18) 3 -0.000886( 31) 0 6 H 5 -0.000263( 5) 4 0.000687( 19) 1 -0.001209( 32) 0 7 H 5 0.000238( 6) 4 -0.000941( 20) 1 0.002338( 33) 0 8 H 4 0.000092( 7) 1 -0.000349( 21) 5 0.000590( 34) 0 9 H 5 0.001311( 8) 4 -0.003672( 22) 1 -0.001686( 35) 0 10 C 5 0.013697( 9) 4 0.004183( 23) 1 -0.001687( 36) 0 11 C 10 -0.001336( 10) 5 0.003124( 24) 4 0.008244( 37) 0 12 H 10 -0.000320( 11) 5 0.001540( 25) 4 0.000341( 38) 0 13 C 11 -0.000544( 12) 10 -0.007171( 26) 5 -0.001704( 39) 0 14 H 11 0.000094( 13) 10 0.000422( 27) 5 -0.000535( 40) 0 15 H 13 -0.000141( 14) 11 0.000337( 28) 10 -0.000343( 41) 0 16 H 13 0.000049( 15) 11 -0.000323( 29) 10 -0.000545( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.013697076 RMS 0.003211565 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 49 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38318 B2 0.01024 0.38781 B3 0.00610 0.00214 0.50980 B4 0.00790 -0.00099 0.05231 0.59366 B5 0.00405 0.00167 -0.00288 -0.00974 0.39005 B6 -0.00043 -0.00212 0.00176 0.01407 0.00677 B7 0.00069 -0.00140 0.00896 0.00950 0.00011 B8 0.00084 0.00039 -0.00059 0.00449 -0.00838 B9 -0.00390 0.00216 -0.03165 0.05117 0.02934 B10 0.00465 -0.00059 -0.01458 -0.00024 -0.00976 B11 -0.00045 0.00328 -0.00594 -0.00321 -0.00042 B12 -0.00229 0.00043 -0.03862 -0.02088 -0.00308 B13 -0.00006 -0.00166 0.00271 0.00398 -0.00055 B14 0.00383 -0.00128 -0.00632 0.00058 -0.00021 B15 -0.00825 0.00591 0.00406 0.00566 0.00353 A1 0.00436 0.02019 -0.02262 -0.03118 -0.00376 A2 -0.01192 0.01547 0.01508 -0.01540 0.00087 A3 0.01798 -0.01034 0.07346 0.17619 0.00268 A4 -0.00162 0.00247 0.00023 0.03123 0.00314 A5 0.00097 0.00035 0.01201 0.03304 -0.01906 A6 -0.00133 0.00443 0.04101 -0.03787 -0.00373 A7 0.01946 0.00167 -0.02063 -0.01029 -0.06308 A8 -0.00966 -0.00556 -0.04679 0.30157 0.14075 A9 -0.00479 0.00735 -0.12441 0.13972 0.06410 A10 0.00183 -0.00062 0.00751 -0.00777 -0.00138 A11 0.00224 0.00022 -0.07537 0.00894 0.01089 A12 0.00105 -0.00095 -0.00080 0.00259 0.00079 A13 0.00311 -0.00294 0.01552 -0.00647 -0.00130 A14 -0.00157 0.00191 0.00258 -0.00035 -0.00300 D1 0.00612 0.00104 0.01240 -0.01444 0.00274 D2 -0.00821 0.00222 0.00026 -0.04661 -0.00534 D3 -0.00156 0.00176 -0.00979 0.01674 0.01637 D4 0.00067 0.00078 0.00556 -0.00622 -0.00772 D5 -0.00050 0.00045 -0.00317 0.01077 0.00184 D6 -0.01504 0.00940 0.00502 -0.02698 0.03692 D7 0.01043 -0.00883 0.02510 0.12692 -0.01258 D8 -0.00756 0.00135 0.06988 -0.09179 -0.00204 D9 -0.00150 0.00160 -0.00233 -0.00470 -0.00084 D10 0.00028 -0.00119 -0.03242 0.00918 0.04001 D11 0.00100 -0.00167 0.00223 -0.00145 -0.00052 D12 0.00225 -0.00243 0.02698 0.02496 0.00222 D13 0.00198 -0.00150 0.00711 -0.03697 -0.00230 B6 B7 B8 B9 B10 B6 0.39199 B7 0.00090 0.38816 B8 0.00316 -0.00255 0.14689 B9 -0.00883 -0.00042 -0.06572 0.23727 B10 0.00796 0.00284 -0.00138 0.06166 0.59986 B11 0.00072 0.00034 0.00546 0.00540 0.00076 B12 -0.00008 0.00147 -0.00007 -0.03325 0.04563 B13 -0.00004 -0.00103 -0.00347 0.00271 0.00997 B14 0.00060 0.00038 -0.00158 0.00797 0.00353 B15 -0.00119 0.00022 0.00566 -0.01245 0.00430 A1 -0.00080 0.00212 -0.00314 -0.00654 -0.01028 A2 -0.00166 0.00800 -0.00272 -0.00548 -0.00405 A3 0.01016 -0.02083 0.01086 0.07900 0.01347 A4 -0.01976 0.00432 -0.00466 -0.00736 -0.01074 A5 0.00248 -0.00201 -0.00391 -0.00788 -0.00879 A6 0.00088 0.00109 0.00038 -0.00328 0.00000 A7 0.03003 0.01650 0.97914 -0.31560 0.00699 A8 -0.04520 -0.02321 -0.91545 0.79889 0.13920 A9 -0.01002 -0.01135 0.06760 0.51146 0.25926 A10 0.00095 0.00157 0.00194 0.04126 -0.03020 A11 0.00136 0.00047 0.00864 0.08692 0.21428 A12 -0.00003 0.00062 -0.00153 0.00221 0.04258 A13 0.00038 0.00117 -0.00243 -0.00689 -0.01103 A14 0.00096 -0.00059 -0.00237 -0.00629 -0.00254 D1 0.00134 -0.00006 -0.00160 -0.00586 0.02594 D2 -0.00006 -0.00157 -0.00169 0.01222 -0.01311 D3 0.00845 0.00015 0.00597 -0.04215 0.00786 D4 -0.00886 -0.00133 -0.00394 0.02546 0.00207 D5 -0.00088 0.00576 0.00002 -0.00049 0.00022 D6 -0.01645 -0.00522 -0.06174 0.03878 0.03599 D7 0.00956 0.00074 0.08962 0.19472 -0.03652 D8 -0.00456 -0.00166 -0.00179 -0.01594 -0.09505 D9 -0.00034 -0.00169 -0.00463 0.00148 0.03076 D10 -0.01133 -0.00530 0.04179 0.20119 0.10993 D11 -0.00008 0.00073 0.00761 -0.00854 0.00012 D12 0.00090 0.00129 -0.00203 -0.00504 -0.01483 D13 -0.00167 0.00003 -0.00026 0.01664 -0.03153 B11 B12 B13 B14 B15 B11 0.39720 B12 -0.00385 0.51681 B13 0.00015 0.00784 0.38713 B14 -0.00133 0.00030 0.00187 0.39079 B15 0.00240 0.00560 -0.00043 0.00827 0.38108 A1 -0.00176 0.02168 -0.00012 -0.00124 0.00262 A2 -0.00222 0.00690 0.00029 -0.00264 0.00749 A3 0.00014 -0.08393 0.00353 0.00500 0.00565 A4 0.00170 0.00405 -0.00172 -0.00017 -0.00028 A5 -0.00049 0.00487 -0.00005 -0.00056 0.00011 A6 0.00030 -0.00015 -0.00026 -0.00056 0.00091 A7 0.01648 -0.01057 0.02524 -0.00005 -0.00201 A8 0.01722 -0.14291 -0.03100 0.03082 -0.00246 A9 0.04194 -0.08599 -0.01135 0.03945 -0.02012 A10 -0.01426 0.00840 -0.00162 0.00063 -0.00144 A11 -0.00021 0.02899 -0.02244 0.01914 -0.01247 A12 0.00362 -0.04041 0.00206 0.00099 -0.00367 A13 -0.00259 0.04499 -0.00099 0.00014 -0.01304 A14 0.00218 0.04443 0.00465 -0.01763 0.00077 D1 -0.00237 0.02522 0.00120 0.00084 -0.00248 D2 0.00032 0.03689 -0.00061 0.00080 -0.00517 D3 0.00079 -0.00728 -0.00151 -0.00016 -0.00108 D4 0.00220 0.00292 -0.00108 0.00090 0.00051 D5 0.00226 -0.00153 -0.00060 0.00027 0.00064 D6 -0.03217 0.02021 -0.00646 0.00936 -0.01573 D7 0.05378 -0.05580 0.00373 0.00712 0.00395 D8 -0.01652 0.08481 -0.00937 -0.00225 -0.00376 D9 0.00197 -0.00421 0.00256 0.00086 -0.00045 D10 0.02563 0.02517 0.00028 0.01524 -0.00475 D11 -0.00216 -0.00841 -0.00528 0.00020 -0.00081 D12 -0.00502 -0.00631 0.00243 0.00706 0.01189 D13 0.00028 0.00688 -0.00254 -0.01311 -0.00767 A1 A2 A3 A4 A5 A1 0.26032 A2 0.11673 0.28453 A3 -0.07186 -0.02335 0.79172 A4 0.00011 0.00063 -0.03614 0.26612 A5 -0.00403 -0.00435 0.02225 0.09239 0.26332 A6 0.00486 0.02335 0.13760 -0.02195 0.00615 A7 0.00204 -0.00943 0.00775 -0.00443 -0.00766 A8 -0.10923 -0.03945 0.75568 -0.02009 -0.02396 A9 -0.08144 -0.05702 0.50359 -0.03544 -0.05117 A10 -0.00437 -0.00392 0.01196 -0.00513 0.00159 A11 -0.01589 0.00707 0.13303 -0.01567 -0.01553 A12 -0.00006 0.00109 0.00516 -0.00164 -0.00007 A13 -0.00136 -0.00280 -0.01764 0.00071 0.00071 A14 0.00003 0.00048 0.00719 -0.00070 -0.00041 D1 -0.02753 -0.05805 -0.07484 -0.00535 -0.00137 D2 0.03890 -0.03086 -0.14024 0.00049 0.00101 D3 0.00384 0.00346 -0.01287 -0.01245 -0.05078 D4 -0.00593 -0.00215 0.00472 0.04874 0.01821 D5 0.00468 -0.01074 -0.02976 -0.00467 0.00407 D6 -0.00163 -0.00164 -0.00682 0.00333 0.00596 D7 -0.03572 -0.05946 0.22381 -0.03753 -0.00297 D8 0.02303 -0.04056 -0.31163 0.01169 0.00634 D9 -0.00148 -0.00160 0.00677 0.00033 0.00083 D10 -0.03078 -0.04485 0.05558 -0.01964 -0.02256 D11 0.00042 0.00116 -0.00019 0.00115 0.00031 D12 -0.00472 0.00005 0.00605 -0.00337 -0.00234 D13 0.00652 -0.00276 -0.06463 0.00586 0.00480 A6 A7 A8 A9 A10 A6 0.29828 A7 -0.00216 10.20535 A8 -0.00534 -9.94505 12.84279 A9 -0.01103 0.17237 2.48878 3.20676 A10 -0.00110 -0.03501 0.08171 0.08673 0.19610 A11 -0.00503 0.07085 0.42503 0.76015 0.01294 A12 0.00025 -0.00799 0.01294 -0.00212 -0.00553 A13 0.00086 0.01164 -0.07257 -0.09401 -0.00159 A14 -0.00052 -0.01256 -0.02840 -0.03334 -0.00236 D1 -0.00083 -0.02836 -0.08157 -0.01324 0.00099 D2 0.00134 0.00414 -0.14886 -0.02347 -0.00285 D3 -0.00893 0.00709 0.01864 -0.02975 -0.00763 D4 -0.00455 -0.00801 -0.01172 0.04079 -0.00641 D5 -0.02725 0.00090 0.00289 0.00457 0.00059 D6 -0.00180 -0.41902 0.44476 -0.07233 0.06622 D7 -0.00154 0.58434 0.67241 1.28784 -0.02965 D8 0.00459 0.19939 -0.48553 -0.29308 0.04153 D9 0.00004 -0.13938 0.19966 0.01323 -0.00488 D10 -0.00322 0.14495 1.07993 1.32235 0.00951 D11 -0.00019 -0.02569 0.01658 -0.01386 -0.02673 D12 0.00052 -0.03430 0.01345 -0.10948 0.00162 D13 0.00138 0.04332 -0.02537 -0.01737 0.00078 A11 A12 A13 A14 D1 A11 0.79289 A12 0.14354 0.29837 A13 -0.01226 0.00572 0.26252 A14 -0.01447 -0.02223 0.09016 0.26321 D1 0.00410 0.00009 -0.00157 0.00060 0.15954 D2 -0.06476 -0.00258 0.00338 -0.00216 0.10330 D3 -0.00691 -0.00140 0.00214 0.00269 -0.00080 D4 0.01022 0.00029 -0.00261 -0.00221 0.00209 D5 -0.00016 0.00036 -0.00013 -0.00072 0.01733 D6 0.04604 -0.00758 0.01196 0.00069 0.00066 D7 0.00441 0.00662 -0.03279 -0.03860 -0.01069 D8 -0.28616 -0.03126 0.03236 -0.04187 0.04351 D9 0.00571 0.01799 0.00010 0.00029 -0.00003 D10 0.18693 -0.03027 -0.01874 -0.05441 0.00763 D11 0.02858 0.02709 -0.00392 0.00452 -0.00077 D12 -0.08470 0.00560 -0.02193 -0.05114 0.00268 D13 -0.04489 0.00697 0.05557 0.01386 -0.00553 D2 D3 D4 D5 D6 D2 0.23003 D3 -0.00172 0.15181 D4 -0.00389 -0.03157 0.13668 D5 0.03666 -0.01991 -0.01530 0.09904 D6 0.00195 0.00232 -0.00449 0.00055 0.93803 D7 0.12221 -0.10531 -0.04593 -0.00251 -0.92944 D8 0.19683 -0.00440 0.00008 -0.00358 0.26154 D9 -0.00082 0.00089 -0.00439 -0.00086 0.23344 D10 0.05031 -0.01333 0.01500 0.00008 0.02120 D11 0.00054 -0.00005 -0.00029 -0.00174 0.00236 D12 -0.00309 0.00030 0.00184 0.00020 -0.00615 D13 0.02160 0.00126 -0.00454 -0.00105 0.00462 D7 D8 D9 D10 D11 D7 2.07547 D8 0.05475 0.97495 D9 -0.20634 -0.13808 0.26645 D10 0.73353 0.31027 0.02969 1.10419 D11 -0.00349 0.00121 0.00313 -0.06304 0.09907 D12 0.00677 0.03965 -0.00340 0.00093 -0.01599 D13 0.05535 0.15479 0.00232 0.16070 -0.01852 D12 D13 D12 0.14491 D13 -0.04534 0.17481 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 146.51066 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 97 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04877 0.00002 0.00008 -0.00004 0.00003 2.04881 B2 2.04784 -0.00001 -0.00004 0.00002 -0.00002 2.04783 B3 2.84586 -0.00001 -0.00001 -0.00002 -0.00002 2.84584 B4 2.48801 0.00004 0.00001 0.00007 0.00008 2.48810 B5 2.02505 -0.00002 -0.00014 0.00014 0.00000 2.02504 B6 2.02957 0.00001 0.00008 -0.00007 0.00001 2.02958 B7 2.03330 0.00001 0.00003 -0.00001 0.00002 2.03332 B8 6.27412 0.00008 0.00005 0.00011 0.00016 6.27428 B9 5.37848 -0.00002 -0.00002 -0.00005 -0.00008 5.37841 B10 2.48803 0.00003 0.00001 0.00009 0.00010 2.48813 B11 2.02519 -0.00002 -0.00003 0.00000 -0.00003 2.02515 B12 2.84587 -0.00001 0.00000 -0.00001 -0.00002 2.84585 B13 2.03330 0.00001 0.00002 0.00000 0.00002 2.03332 B14 2.04869 -0.00001 -0.00003 0.00002 -0.00001 2.04868 B15 2.04795 0.00002 0.00008 -0.00005 0.00003 2.04798 A1 1.88452 0.00001 0.00000 0.00000 0.00000 1.88453 A2 1.93027 0.00000 0.00000 -0.00001 0.00000 1.93026 A3 2.15115 0.00000 -0.00001 -0.00001 -0.00001 2.15113 A4 2.12743 -0.00001 0.00000 -0.00004 -0.00003 2.12740 A5 2.12961 -0.00001 -0.00001 -0.00002 -0.00003 2.12958 A6 2.03438 0.00001 0.00001 0.00001 0.00002 2.03440 A7 1.82175 0.00008 0.00001 0.00003 0.00004 1.82179 A8 1.50726 -0.00006 0.00000 0.00002 0.00002 1.50728 A9 1.50723 -0.00001 0.00000 0.00002 0.00002 1.50724 A10 1.34633 0.00002 0.00001 0.00006 0.00007 1.34640 A11 2.15120 -0.00002 0.00000 -0.00003 -0.00003 2.15117 A12 2.09200 0.00000 0.00000 -0.00001 -0.00001 2.09199 A13 1.93550 0.00000 0.00000 -0.00001 -0.00001 1.93550 A14 1.93027 0.00000 0.00000 0.00001 0.00001 1.93028 D1 2.12054 -0.00002 -0.00001 -0.00008 -0.00010 2.12045 D2 0.64132 0.00001 0.00001 0.00008 0.00009 0.64141 D3 -0.10411 -0.00002 -0.00001 -0.00014 -0.00015 -0.10426 D4 3.03740 0.00001 0.00001 0.00002 0.00002 3.03743 D5 3.02741 -0.00001 0.00000 -0.00009 -0.00009 3.02732 D6 1.14545 -0.00006 -0.00001 -0.00013 -0.00013 1.14532 D7 1.15960 0.00001 0.00000 -0.00005 -0.00005 1.15955 D8 -0.96119 -0.00001 -0.00001 0.00002 0.00001 -0.96117 D9 1.20111 -0.00001 -0.00001 0.00001 0.00000 1.20111 D10 1.15958 -0.00002 0.00000 -0.00004 -0.00004 1.15954 D11 -1.86423 0.00001 0.00000 0.00002 0.00003 -1.86421 D12 -3.55169 -0.00001 0.00000 0.00000 -0.00001 -3.55170 D13 0.64131 0.00001 0.00001 0.00007 0.00008 0.64139 Item Value Threshold Pt 49 Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000160 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in energy=-2.199842D-08 Optimization completed. -- Optimized point # 49 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0842 -DE/DX = -0.0002 ! ! B2 1.0837 -DE/DX = 0.0001 ! ! B3 1.506 -DE/DX = -0.0005 ! ! B4 1.3166 -DE/DX = -0.0013 ! ! B5 1.0716 -DE/DX = -0.0003 ! ! B6 1.074 -DE/DX = 0.0002 ! ! B7 1.076 -DE/DX = 0.0001 ! ! B8 3.3202 -DE/DX = 0.0013 ! ! B9 2.8461 -DE/DX = 0.0137 ! ! B10 1.3167 -DE/DX = -0.0013 ! ! B11 1.0717 -DE/DX = -0.0003 ! ! B12 1.506 -DE/DX = -0.0005 ! ! B13 1.076 -DE/DX = 0.0001 ! ! B14 1.0841 -DE/DX = -0.0001 ! ! B15 1.0837 -DE/DX = 0.0 ! ! A1 107.9754 -DE/DX = -0.0005 ! ! A2 110.5959 -DE/DX = -0.0006 ! ! A3 123.2508 -DE/DX = -0.0075 ! ! A4 121.891 -DE/DX = 0.0007 ! ! A5 122.0161 -DE/DX = -0.0009 ! ! A6 116.5623 -DE/DX = -0.0003 ! ! A7 104.381 -DE/DX = -0.0037 ! ! A8 86.3609 -DE/DX = 0.0042 ! ! A9 86.3586 -DE/DX = 0.0031 ! ! A10 77.1431 -DE/DX = 0.0015 ! ! A11 123.2528 -DE/DX = -0.0072 ! ! A12 119.8624 -DE/DX = 0.0004 ! ! A13 110.8957 -DE/DX = 0.0003 ! ! A14 110.5971 -DE/DX = -0.0003 ! ! D1 121.4928 -DE/DX = 0.0001 ! ! D2 36.7502 -DE/DX = -0.0009 ! ! D3 -5.9735 -DE/DX = -0.0012 ! ! D4 174.0316 -DE/DX = 0.0023 ! ! D5 173.4528 -DE/DX = 0.0006 ! ! D6 65.6217 -DE/DX = -0.0017 ! ! D7 66.4371 -DE/DX = -0.0017 ! ! D8 -55.0712 -DE/DX = 0.0082 ! ! D9 68.8185 -DE/DX = 0.0003 ! ! D10 66.437 -DE/DX = -0.0017 ! ! D11 -106.8112 -DE/DX = -0.0005 ! ! D12 -203.4972 -DE/DX = -0.0003 ! ! D13 36.749 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.49906 NET REACTION COORDINATE UP TO THIS POINT = 4.89542 # OF POINTS ALONG THE PATH = 49 # 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 H 1 1.083985( 1) 3 3 H 1 1.083814( 2) 2 107.960( 16) 4 4 C 1 1.506149( 3) 3 110.570( 17) 2 121.411( 30) 0 5 5 C 4 1.316613( 4) 1 123.300( 18) 3 36.479( 31) 0 6 6 H 5 1.072339( 5) 4 121.879( 19) 1 -5.704( 32) 0 7 7 H 5 1.073678( 6) 4 122.013( 20) 1 174.262( 33) 0 8 8 H 4 1.075917( 7) 1 116.543( 21) 5 173.685( 34) 0 9 9 H 5 3.342348( 8) 4 103.970( 22) 1 65.587( 35) 0 10 10 C 5 2.863829( 9) 4 86.104( 23) 1 66.433( 36) 0 11 11 C 10 1.316632( 10) 5 86.103( 24) 4 -55.010( 37) 0 12 12 H 10 1.071755( 11) 5 77.058( 25) 4 68.973( 38) 0 13 13 C 11 1.506155( 12) 10 123.297( 26) 5 66.434( 39) 0 14 14 H 11 1.075946( 13) 10 119.859( 27) 5 -107.054( 40) 0 15 15 H 13 1.084259( 14) 11 110.849( 28) 10 -203.835( 41) 0 16 16 H 13 1.083499( 15) 11 110.574( 29) 10 36.479( 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 1 0 0.000000 0.000000 1.083985 3 1 0 1.031000 0.000000 -0.334203 4 6 0 -0.730027 1.203469 -0.535918 5 6 0 -0.514478 1.705408 -1.733860 6 1 0 0.265157 1.336056 -2.370773 7 1 0 -1.108418 2.507167 -2.130350 8 1 0 -1.529950 1.590160 0.070870 9 1 0 -1.550521 -0.697102 -3.813727 10 6 0 -1.613974 -0.739192 -2.742104 11 6 0 -0.700998 -1.345817 -2.012721 12 1 0 -2.463669 -0.258022 -2.300343 13 6 0 -0.692279 -1.316711 -0.506872 14 1 0 0.145937 -1.807248 -2.489630 15 1 0 -0.155565 -2.169981 -0.107515 16 1 0 -1.703739 -1.347296 -0.119595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083985 0.000000 3 H 1.083814 1.753345 0.000000 4 C 1.506149 2.146011 2.142485 0.000000 5 C 2.485835 3.333670 2.693689 1.316613 0.000000 6 H 2.734212 3.713584 2.553268 2.091570 1.072339 7 H 3.471724 4.224503 3.753550 2.094045 1.073678 8 H 2.207799 2.428118 3.041572 1.075917 2.074009 9 H 4.175474 5.184367 4.388313 3.876779 3.342348 10 C 3.266565 4.217852 3.652435 3.069617 2.863829 11 C 2.520648 3.448509 2.761968 2.946294 3.069614 12 H 3.380506 4.194034 4.018084 2.873094 2.824059 13 C 1.571591 2.178028 2.175600 2.520630 3.266545 14 H 3.079886 4.007265 2.948788 3.694417 3.653230 15 H 2.178206 2.480462 2.483575 3.448725 4.218111 16 H 2.175371 2.483252 3.056152 2.761855 3.652287 6 7 8 9 10 6 H 0.000000 7 H 1.820992 0.000000 8 H 3.041150 2.421562 0.000000 9 H 3.084241 3.646444 4.508003 0.000000 10 C 2.824124 3.341956 3.653185 1.074325 0.000000 11 C 2.872996 3.876250 3.694384 2.094313 1.316632 12 H 3.161098 3.084133 3.148057 1.821253 1.071755 13 C 3.380530 4.175032 3.079834 3.472144 2.485822 14 H 3.147809 4.507401 4.572433 2.421492 2.074072 15 H 4.194239 5.184159 4.007421 4.225078 3.333943 16 H 4.018051 4.387987 2.948751 3.754044 2.693586 11 12 13 14 15 11 C 0.000000 12 H 2.091180 0.000000 13 C 1.506155 2.734078 0.000000 14 H 1.075946 3.040719 2.207841 0.000000 15 H 2.146288 3.713681 1.084259 2.428364 0.000000 16 H 2.142293 2.553365 1.083499 3.041369 1.753226 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.9603 H2-C1-C4=110.8437 H3-C1-C4=110.5704 C1-C4-C5=123.2997 C4-C5-H6=121.8791 C4-C5-H7=122.0134 H6-C5-H7=116.1075 C1-C4-H8=116.543 C5-C4-H8=119.8572 C4-C5-H9=103.9696 H6-C5-H9= 66.9323 H7-C5-H9= 97.7873 C4-C5-C10= 86.1036 H6-C5-C10= 77.0565 H7-C5-C10=107.1597 H9-C5-C10= 17.8856 C5-C10-C11= 86.1032 C5-C10-H12= 77.0578 C11-C10-H12=121.8878 C10-C11-C13=123.2966 C10-C11-H14=119.8593 C13-C11-H14=116.5442 C11-C13-H15=110.8489 C11-C13-H16=110.5736 H15-C13-H16=107.9525 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 0.757069 1.210050 0.210949 2 1 0 1.227854 2.106599 -0.175815 3 1 0 0.815166 1.242142 1.292730 4 6 0 1.438166 -0.024263 -0.319205 5 6 0 1.401548 -1.189391 0.292846 6 1 0 0.953989 -1.307142 1.260180 7 1 0 1.816952 -2.076528 -0.146714 8 1 0 1.883882 0.054251 -1.295305 9 1 0 -1.817629 -2.076506 0.147187 10 6 0 -1.401715 -1.189142 -0.293013 11 6 0 -1.438140 -0.024054 0.319166 12 1 0 -0.954443 -1.306966 -1.259825 13 6 0 -0.756835 1.210171 -0.210942 14 1 0 -1.883872 0.054480 1.295288 15 1 0 -1.227550 2.107065 0.175874 16 1 0 -0.814911 1.242376 -1.292404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6401575 3.4569914 2.2573706 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 227.6508830656 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) = -231.680447363 A.U. after 13 cycles Convg = 0.2061D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000450636 0.000102370 -0.001940512 2 1 0.000250192 -0.000057993 -0.000016514 3 1 -0.000095496 -0.000015472 -0.000311243 4 6 0.000845183 0.002168659 0.001585209 5 6 0.003116955 0.008218447 0.004702774 6 1 -0.000196122 0.000937011 0.000477409 7 1 0.000323809 0.001196951 0.000701205 8 1 0.000118504 0.000114447 0.000344351 9 1 -0.000329763 -0.001295128 -0.000050066 10 6 -0.002133209 -0.009298337 -0.003829566 11 6 -0.000523988 -0.002691514 -0.000700822 12 1 -0.000213880 -0.000632928 -0.000503396 13 6 -0.001072623 0.001204834 -0.000566729 14 1 0.000019809 -0.000352841 0.000106603 15 1 -0.000278024 0.000120651 0.000077859 16 1 -0.000281984 0.000280846 -0.000076562 ------------------------------------------------------------------- Cartesian Forces: Max 0.009298337 RMS 0.002209218 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000017( 1) 3 H 1 0.000005( 2) 2 -0.000512( 16) 4 C 1 -0.000537( 3) 3 -0.000619( 17) 2 0.000113( 30) 0 5 C 4 -0.001446( 4) 1 -0.007549( 18) 3 -0.000900( 31) 0 6 H 5 -0.000749( 5) 4 0.000683( 19) 1 -0.001180( 32) 0 7 H 5 0.000456( 6) 4 -0.000886( 20) 1 0.002197( 33) 0 8 H 4 0.000147( 7) 1 -0.000351( 21) 5 0.000559( 34) 0 9 H 5 0.001064( 8) 4 -0.004941( 22) 1 -0.001284( 35) 0 10 C 5 0.013360( 9) 4 0.005720( 23) 1 -0.001712( 36) 0 11 C 10 -0.001462( 10) 5 0.003258( 24) 4 0.008483( 37) 0 12 H 10 -0.000322( 11) 5 0.001512( 25) 4 0.000389( 38) 0 13 C 11 -0.000544( 12) 10 -0.007174( 26) 5 -0.001472( 39) 0 14 H 11 0.000120( 13) 10 0.000412( 27) 5 -0.000501( 40) 0 15 H 13 -0.000204( 14) 11 0.000331( 28) 10 -0.000333( 41) 0 16 H 13 0.000228( 15) 11 -0.000334( 29) 10 -0.000561( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.013360186 RMS 0.003284987 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 50 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38318 B2 0.01024 0.38781 B3 0.00610 0.00214 0.50980 B4 0.00790 -0.00099 0.05231 0.59366 B5 0.00405 0.00167 -0.00288 -0.00974 0.39005 B6 -0.00043 -0.00212 0.00176 0.01407 0.00677 B7 0.00069 -0.00140 0.00896 0.00950 0.00011 B8 0.00084 0.00039 -0.00059 0.00449 -0.00838 B9 -0.00390 0.00216 -0.03165 0.05117 0.02934 B10 0.00465 -0.00059 -0.01458 -0.00024 -0.00976 B11 -0.00045 0.00328 -0.00594 -0.00321 -0.00042 B12 -0.00229 0.00043 -0.03862 -0.02088 -0.00308 B13 -0.00006 -0.00166 0.00271 0.00398 -0.00055 B14 0.00383 -0.00128 -0.00632 0.00058 -0.00021 B15 -0.00825 0.00591 0.00406 0.00566 0.00353 A1 0.00436 0.02019 -0.02262 -0.03118 -0.00376 A2 -0.01192 0.01547 0.01508 -0.01540 0.00087 A3 0.01798 -0.01034 0.07346 0.17619 0.00268 A4 -0.00162 0.00247 0.00023 0.03123 0.00314 A5 0.00097 0.00035 0.01201 0.03304 -0.01906 A6 -0.00133 0.00443 0.04101 -0.03787 -0.00373 A7 0.01946 0.00167 -0.02063 -0.01029 -0.06308 A8 -0.00966 -0.00556 -0.04679 0.30157 0.14075 A9 -0.00479 0.00735 -0.12441 0.13972 0.06410 A10 0.00183 -0.00062 0.00751 -0.00777 -0.00138 A11 0.00224 0.00022 -0.07537 0.00894 0.01089 A12 0.00105 -0.00095 -0.00080 0.00259 0.00079 A13 0.00311 -0.00294 0.01552 -0.00647 -0.00130 A14 -0.00157 0.00191 0.00258 -0.00035 -0.00300 D1 0.00612 0.00104 0.01240 -0.01444 0.00274 D2 -0.00821 0.00222 0.00026 -0.04661 -0.00534 D3 -0.00156 0.00176 -0.00979 0.01674 0.01637 D4 0.00067 0.00078 0.00556 -0.00622 -0.00772 D5 -0.00050 0.00045 -0.00317 0.01077 0.00184 D6 -0.01504 0.00940 0.00502 -0.02698 0.03692 D7 0.01043 -0.00883 0.02510 0.12692 -0.01258 D8 -0.00756 0.00135 0.06988 -0.09179 -0.00204 D9 -0.00150 0.00160 -0.00233 -0.00470 -0.00084 D10 0.00028 -0.00119 -0.03242 0.00918 0.04001 D11 0.00100 -0.00167 0.00223 -0.00145 -0.00052 D12 0.00225 -0.00243 0.02698 0.02496 0.00222 D13 0.00198 -0.00150 0.00711 -0.03697 -0.00230 B6 B7 B8 B9 B10 B6 0.39199 B7 0.00090 0.38816 B8 0.00316 -0.00255 0.14689 B9 -0.00883 -0.00042 -0.06572 0.23727 B10 0.00796 0.00284 -0.00138 0.06166 0.59986 B11 0.00072 0.00034 0.00546 0.00540 0.00076 B12 -0.00008 0.00147 -0.00007 -0.03325 0.04563 B13 -0.00004 -0.00103 -0.00347 0.00271 0.00997 B14 0.00060 0.00038 -0.00158 0.00797 0.00353 B15 -0.00119 0.00022 0.00566 -0.01245 0.00430 A1 -0.00080 0.00212 -0.00314 -0.00654 -0.01028 A2 -0.00166 0.00800 -0.00272 -0.00548 -0.00405 A3 0.01016 -0.02083 0.01086 0.07900 0.01347 A4 -0.01976 0.00432 -0.00466 -0.00736 -0.01074 A5 0.00248 -0.00201 -0.00391 -0.00788 -0.00879 A6 0.00088 0.00109 0.00038 -0.00328 0.00000 A7 0.03003 0.01650 0.97914 -0.31560 0.00699 A8 -0.04520 -0.02321 -0.91545 0.79889 0.13920 A9 -0.01002 -0.01135 0.06760 0.51146 0.25926 A10 0.00095 0.00157 0.00194 0.04126 -0.03020 A11 0.00136 0.00047 0.00864 0.08692 0.21428 A12 -0.00003 0.00062 -0.00153 0.00221 0.04258 A13 0.00038 0.00117 -0.00243 -0.00689 -0.01103 A14 0.00096 -0.00059 -0.00237 -0.00629 -0.00254 D1 0.00134 -0.00006 -0.00160 -0.00586 0.02594 D2 -0.00006 -0.00157 -0.00169 0.01222 -0.01311 D3 0.00845 0.00015 0.00597 -0.04215 0.00786 D4 -0.00886 -0.00133 -0.00394 0.02546 0.00207 D5 -0.00088 0.00576 0.00002 -0.00049 0.00022 D6 -0.01645 -0.00522 -0.06174 0.03878 0.03599 D7 0.00956 0.00074 0.08962 0.19472 -0.03652 D8 -0.00456 -0.00166 -0.00179 -0.01594 -0.09505 D9 -0.00034 -0.00169 -0.00463 0.00148 0.03076 D10 -0.01133 -0.00530 0.04179 0.20119 0.10993 D11 -0.00008 0.00073 0.00761 -0.00854 0.00012 D12 0.00090 0.00129 -0.00203 -0.00504 -0.01483 D13 -0.00167 0.00003 -0.00026 0.01664 -0.03153 B11 B12 B13 B14 B15 B11 0.39720 B12 -0.00385 0.51681 B13 0.00015 0.00784 0.38713 B14 -0.00133 0.00030 0.00187 0.39079 B15 0.00240 0.00560 -0.00043 0.00827 0.38108 A1 -0.00176 0.02168 -0.00012 -0.00124 0.00262 A2 -0.00222 0.00690 0.00029 -0.00264 0.00749 A3 0.00014 -0.08393 0.00353 0.00500 0.00565 A4 0.00170 0.00405 -0.00172 -0.00017 -0.00028 A5 -0.00049 0.00487 -0.00005 -0.00056 0.00011 A6 0.00030 -0.00015 -0.00026 -0.00056 0.00091 A7 0.01648 -0.01057 0.02524 -0.00005 -0.00201 A8 0.01722 -0.14291 -0.03100 0.03082 -0.00246 A9 0.04194 -0.08599 -0.01135 0.03945 -0.02012 A10 -0.01426 0.00840 -0.00162 0.00063 -0.00144 A11 -0.00021 0.02899 -0.02244 0.01914 -0.01247 A12 0.00362 -0.04041 0.00206 0.00099 -0.00367 A13 -0.00259 0.04499 -0.00099 0.00014 -0.01304 A14 0.00218 0.04443 0.00465 -0.01763 0.00077 D1 -0.00237 0.02522 0.00120 0.00084 -0.00248 D2 0.00032 0.03689 -0.00061 0.00080 -0.00517 D3 0.00079 -0.00728 -0.00151 -0.00016 -0.00108 D4 0.00220 0.00292 -0.00108 0.00090 0.00051 D5 0.00226 -0.00153 -0.00060 0.00027 0.00064 D6 -0.03217 0.02021 -0.00646 0.00936 -0.01573 D7 0.05378 -0.05580 0.00373 0.00712 0.00395 D8 -0.01652 0.08481 -0.00937 -0.00225 -0.00376 D9 0.00197 -0.00421 0.00256 0.00086 -0.00045 D10 0.02563 0.02517 0.00028 0.01524 -0.00475 D11 -0.00216 -0.00841 -0.00528 0.00020 -0.00081 D12 -0.00502 -0.00631 0.00243 0.00706 0.01189 D13 0.00028 0.00688 -0.00254 -0.01311 -0.00767 A1 A2 A3 A4 A5 A1 0.26032 A2 0.11673 0.28453 A3 -0.07186 -0.02335 0.79172 A4 0.00011 0.00063 -0.03614 0.26612 A5 -0.00403 -0.00435 0.02225 0.09239 0.26332 A6 0.00486 0.02335 0.13760 -0.02195 0.00615 A7 0.00204 -0.00943 0.00775 -0.00443 -0.00766 A8 -0.10923 -0.03945 0.75568 -0.02009 -0.02396 A9 -0.08144 -0.05702 0.50359 -0.03544 -0.05117 A10 -0.00437 -0.00392 0.01196 -0.00513 0.00159 A11 -0.01589 0.00707 0.13303 -0.01567 -0.01553 A12 -0.00006 0.00109 0.00516 -0.00164 -0.00007 A13 -0.00136 -0.00280 -0.01764 0.00071 0.00071 A14 0.00003 0.00048 0.00719 -0.00070 -0.00041 D1 -0.02753 -0.05805 -0.07484 -0.00535 -0.00137 D2 0.03890 -0.03086 -0.14024 0.00049 0.00101 D3 0.00384 0.00346 -0.01287 -0.01245 -0.05078 D4 -0.00593 -0.00215 0.00472 0.04874 0.01821 D5 0.00468 -0.01074 -0.02976 -0.00467 0.00407 D6 -0.00163 -0.00164 -0.00682 0.00333 0.00596 D7 -0.03572 -0.05946 0.22381 -0.03753 -0.00297 D8 0.02303 -0.04056 -0.31163 0.01169 0.00634 D9 -0.00148 -0.00160 0.00677 0.00033 0.00083 D10 -0.03078 -0.04485 0.05558 -0.01964 -0.02256 D11 0.00042 0.00116 -0.00019 0.00115 0.00031 D12 -0.00472 0.00005 0.00605 -0.00337 -0.00234 D13 0.00652 -0.00276 -0.06463 0.00586 0.00480 A6 A7 A8 A9 A10 A6 0.29828 A7 -0.00216 10.20535 A8 -0.00534 -9.94505 12.84279 A9 -0.01103 0.17237 2.48878 3.20676 A10 -0.00110 -0.03501 0.08171 0.08673 0.19610 A11 -0.00503 0.07085 0.42503 0.76015 0.01294 A12 0.00025 -0.00799 0.01294 -0.00212 -0.00553 A13 0.00086 0.01164 -0.07257 -0.09401 -0.00159 A14 -0.00052 -0.01256 -0.02840 -0.03334 -0.00236 D1 -0.00083 -0.02836 -0.08157 -0.01324 0.00099 D2 0.00134 0.00414 -0.14886 -0.02347 -0.00285 D3 -0.00893 0.00709 0.01864 -0.02975 -0.00763 D4 -0.00455 -0.00801 -0.01172 0.04079 -0.00641 D5 -0.02725 0.00090 0.00289 0.00457 0.00059 D6 -0.00180 -0.41902 0.44476 -0.07233 0.06622 D7 -0.00154 0.58434 0.67241 1.28784 -0.02965 D8 0.00459 0.19939 -0.48553 -0.29308 0.04153 D9 0.00004 -0.13938 0.19966 0.01323 -0.00488 D10 -0.00322 0.14495 1.07993 1.32235 0.00951 D11 -0.00019 -0.02569 0.01658 -0.01386 -0.02673 D12 0.00052 -0.03430 0.01345 -0.10948 0.00162 D13 0.00138 0.04332 -0.02537 -0.01737 0.00078 A11 A12 A13 A14 D1 A11 0.79289 A12 0.14354 0.29837 A13 -0.01226 0.00572 0.26252 A14 -0.01447 -0.02223 0.09016 0.26321 D1 0.00410 0.00009 -0.00157 0.00060 0.15954 D2 -0.06476 -0.00258 0.00338 -0.00216 0.10330 D3 -0.00691 -0.00140 0.00214 0.00269 -0.00080 D4 0.01022 0.00029 -0.00261 -0.00221 0.00209 D5 -0.00016 0.00036 -0.00013 -0.00072 0.01733 D6 0.04604 -0.00758 0.01196 0.00069 0.00066 D7 0.00441 0.00662 -0.03279 -0.03860 -0.01069 D8 -0.28616 -0.03126 0.03236 -0.04187 0.04351 D9 0.00571 0.01799 0.00010 0.00029 -0.00003 D10 0.18693 -0.03027 -0.01874 -0.05441 0.00763 D11 0.02858 0.02709 -0.00392 0.00452 -0.00077 D12 -0.08470 0.00560 -0.02193 -0.05114 0.00268 D13 -0.04489 0.00697 0.05557 0.01386 -0.00553 D2 D3 D4 D5 D6 D2 0.23003 D3 -0.00172 0.15181 D4 -0.00389 -0.03157 0.13668 D5 0.03666 -0.01991 -0.01530 0.09904 D6 0.00195 0.00232 -0.00449 0.00055 0.93803 D7 0.12221 -0.10531 -0.04593 -0.00251 -0.92944 D8 0.19683 -0.00440 0.00008 -0.00358 0.26154 D9 -0.00082 0.00089 -0.00439 -0.00086 0.23344 D10 0.05031 -0.01333 0.01500 0.00008 0.02120 D11 0.00054 -0.00005 -0.00029 -0.00174 0.00236 D12 -0.00309 0.00030 0.00184 0.00020 -0.00615 D13 0.02160 0.00126 -0.00454 -0.00105 0.00462 D7 D8 D9 D10 D11 D7 2.07547 D8 0.05475 0.97495 D9 -0.20634 -0.13808 0.26645 D10 0.73353 0.31027 0.02969 1.10419 D11 -0.00349 0.00121 0.00313 -0.06304 0.09907 D12 0.00677 0.03965 -0.00340 0.00093 -0.01599 D13 0.05535 0.15479 0.00232 0.16070 -0.01852 D12 D13 D12 0.14491 D13 -0.04534 0.17481 ANGLE THETA= 146.99276 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 96 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04844 0.00016 0.00000 0.00035 0.00035 2.04878 B2 2.04811 -0.00009 0.00000 -0.00019 -0.00019 2.04792 B3 2.84621 0.00000 0.00000 0.00001 0.00001 2.84622 B4 2.48804 -0.00004 0.00000 -0.00008 -0.00008 2.48795 B5 2.02643 -0.00051 0.00000 -0.00107 -0.00107 2.02536 B6 2.02896 0.00024 0.00000 0.00050 0.00050 2.02946 B7 2.03319 0.00006 0.00000 0.00012 0.00012 2.03331 B8 6.31612 -0.00019 0.00000 -0.00060 -0.00060 6.31552 B9 5.41185 0.00003 0.00000 0.00001 0.00001 5.41186 B10 2.48807 -0.00002 0.00000 -0.00011 -0.00011 2.48797 B11 2.02532 0.00001 0.00000 0.00001 0.00001 2.02533 B12 2.84622 0.00001 0.00000 0.00000 0.00000 2.84622 B13 2.03324 0.00003 0.00000 0.00007 0.00007 2.03331 B14 2.04895 -0.00007 0.00000 -0.00016 -0.00016 2.04879 B15 2.04752 0.00018 0.00000 0.00040 0.00040 2.04791 A1 1.88426 0.00000 0.00000 0.00000 0.00000 1.88426 A2 1.92982 0.00000 0.00000 0.00002 0.00002 1.92984 A3 2.15199 -0.00004 0.00000 -0.00005 -0.00005 2.15194 A4 2.12719 0.00003 0.00000 0.00009 0.00009 2.12729 A5 2.12954 0.00000 0.00000 -0.00003 -0.00003 2.12950 A6 2.03406 -0.00001 0.00000 -0.00003 -0.00003 2.03403 A7 1.81461 -0.00019 0.00000 -0.00003 -0.00003 1.81458 A8 1.50279 0.00011 0.00000 0.00003 0.00003 1.50282 A9 1.50278 0.00000 0.00000 -0.00001 -0.00001 1.50278 A10 1.34491 0.00002 0.00000 0.00002 0.00002 1.34494 A11 2.15193 0.00002 0.00000 0.00005 0.00005 2.15198 A12 2.09194 -0.00001 0.00000 -0.00001 -0.00001 2.09193 A13 1.93468 0.00001 0.00000 0.00004 0.00004 1.93472 A14 1.92987 -0.00001 0.00000 -0.00003 -0.00003 1.92984 D1 2.11902 0.00001 0.00000 0.00011 0.00011 2.11912 D2 0.63668 -0.00001 0.00000 -0.00008 -0.00008 0.63660 D3 -0.09955 -0.00001 0.00000 0.00002 0.00002 -0.09953 D4 3.04144 -0.00002 0.00000 -0.00012 -0.00012 3.04133 D5 3.03138 -0.00001 0.00000 0.00000 0.00000 3.03138 D6 1.14471 0.00006 0.00000 0.00013 0.00013 1.14484 D7 1.15947 -0.00003 0.00000 0.00003 0.00003 1.15950 D8 -0.96010 0.00005 0.00000 0.00000 0.00000 -0.96010 D9 1.20380 0.00002 0.00000 0.00003 0.00003 1.20383 D10 1.15949 -0.00001 0.00000 0.00000 0.00000 1.15950 D11 -1.86845 0.00001 0.00000 0.00005 0.00005 -1.86840 D12 -3.55760 0.00001 0.00000 0.00003 0.00003 -3.55757 D13 0.63668 -0.00002 0.00000 -0.00010 -0.00010 0.63657 Item Value Threshold Pt 50 Converged? Maximum Force 0.000509 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.001070 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in energy=-3.982189D-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 H 1 1.084170( 1) 3 3 H 1 1.083714( 2) 2 107.960( 16) 4 4 C 1 1.506153( 3) 3 110.572( 17) 2 121.417( 30) 0 5 5 C 4 1.316568( 4) 1 123.297( 18) 3 36.474( 31) 0 6 6 H 5 1.071772( 5) 4 121.884( 19) 1 -5.702( 32) 0 7 7 H 5 1.073945( 6) 4 122.012( 20) 1 174.255( 33) 0 8 8 H 4 1.075982( 7) 1 116.542( 21) 5 173.685( 34) 0 9 9 H 5 3.342030( 8) 4 103.968( 22) 1 65.594( 35) 0 10 10 C 5 2.863832( 9) 4 86.105( 23) 1 66.434( 36) 0 11 11 C 10 1.316575( 10) 5 86.103( 24) 4 -55.010( 37) 0 12 12 H 10 1.071760( 11) 5 77.059( 25) 4 68.975( 38) 0 13 13 C 11 1.506157( 12) 10 123.299( 26) 5 66.434( 39) 0 14 14 H 11 1.075983( 13) 10 119.859( 27) 5 -107.052( 40) 0 15 15 H 13 1.084174( 14) 11 110.851( 28) 10 -203.834( 41) 0 16 16 H 13 1.083709( 15) 11 110.572( 29) 10 36.473( 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 1 0 0.000000 0.000000 1.084170 3 1 0 1.030906 0.000000 -0.334168 4 6 0 -0.730094 1.203384 -0.536027 5 6 0 -0.514483 1.705217 -1.733953 6 1 0 0.264780 1.336107 -2.370509 7 1 0 -1.108672 2.507033 -2.130675 8 1 0 -1.530127 1.590047 0.070748 9 1 0 -1.550498 -0.697210 -3.813421 10 6 0 -1.613795 -0.739489 -2.742147 11 6 0 -0.700896 -1.346002 -2.012678 12 1 0 -2.463574 -0.258331 -2.300521 13 6 0 -0.692250 -1.316844 -0.506828 14 1 0 0.146149 -1.807401 -2.489506 15 1 0 -0.155544 -2.169981 -0.107408 16 1 0 -1.703938 -1.347364 -0.119554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084170 0.000000 3 H 1.083714 1.753411 0.000000 4 C 1.506153 2.146208 2.142429 0.000000 5 C 2.485770 3.333808 2.693583 1.316568 0.000000 6 H 2.733973 3.713503 2.553198 2.091104 1.071772 7 H 3.471908 4.224878 3.753725 2.094212 1.073945 8 H 2.207837 2.428284 3.041562 1.075982 2.074065 9 H 4.175203 5.184259 4.388046 3.876420 3.342030 10 C 3.266581 4.218043 3.652349 3.069634 2.863832 11 C 2.520684 3.448687 2.761929 2.946306 3.069588 12 H 3.380581 4.194289 4.018043 2.873152 2.824088 13 C 1.571675 2.178202 2.175582 2.520681 3.266541 14 H 3.079886 4.007396 2.948724 3.694416 3.653187 15 H 2.178198 2.480498 2.483526 3.448683 4.218014 16 H 2.175566 2.483495 3.056276 2.761909 3.652306 6 7 8 9 10 6 H 0.000000 7 H 1.820703 0.000000 8 H 3.040710 2.421724 0.000000 9 H 3.084090 3.646097 4.507630 0.000000 10 C 2.824051 3.341999 3.653234 1.073974 0.000000 11 C 2.873027 3.876349 3.694411 2.094142 1.316575 12 H 3.160862 3.084128 3.148133 1.820766 1.071760 13 C 3.380438 4.175203 3.079878 3.471900 2.485807 14 H 3.147995 4.507514 4.572467 2.421546 2.074046 15 H 4.194157 5.184257 4.007372 4.224864 3.333865 16 H 4.017918 4.388089 2.948696 3.753784 2.693628 11 12 13 14 15 11 C 0.000000 12 H 2.091152 0.000000 13 C 1.506157 2.734112 0.000000 14 H 1.075983 3.040721 2.207843 0.000000 15 H 2.146253 3.713644 1.084174 2.428348 0.000000 16 H 2.142431 2.553362 1.083709 3.041567 1.753389 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.9601 H2-C1-C4=110.8481 H3-C1-C4=110.5717 C1-C4-C5=123.2971 C4-C5-H6=121.8845 C4-C5-H7=122.0116 H6-C5-H7=116.104 C1-C4-H8=116.5415 C5-C4-H8=119.8612 C4-C5-H9=103.9678 H6-C5-H9= 66.938 H7-C5-H9= 97.7781 C4-C5-C10= 86.1051 H6-C5-C10= 77.057 H7-C5-C10=107.1523 H9-C5-C10= 17.8821 C5-C10-C11= 86.1028 C5-C10-H12= 77.0591 C11-C10-H12=121.8896 C10-C11-C13=123.2995 C10-C11-H14=119.8588 C13-C11-H14=116.5417 C11-C13-H15=110.8512 C11-C13-H16=110.5719 H15-C13-H16=107.9581 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 -0.757064 1.210061 -0.210974 2 1 0 -1.227857 2.106814 0.175825 3 1 0 -0.815112 1.242144 -1.292656 4 6 0 -1.438165 -0.024248 0.319193 5 6 0 -1.401563 -1.189305 -0.292896 6 1 0 -0.954272 -1.307046 -1.259728 7 1 0 -1.816971 -2.076689 0.146813 8 1 0 -1.883859 0.054294 1.295372 9 1 0 1.817270 -2.076432 -0.146980 10 6 0 1.401713 -1.189174 0.292915 11 6 0 1.438153 -0.024104 -0.319174 12 1 0 0.954478 -1.307071 1.259740 13 6 0 0.756916 1.210150 0.210960 14 1 0 1.883845 0.054459 -1.295353 15 1 0 1.227590 2.106979 -0.175817 16 1 0 0.814943 1.242263 1.292638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6402399 3.4569748 2.2573668 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 227.6523863542 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) = -231.680447847 A.U. after 13 cycles Convg = 0.2284D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000371731 0.000069600 -0.001809928 2 1 0.000246303 -0.000050964 -0.000146699 3 1 -0.000028716 -0.000015898 -0.000330861 4 6 0.000797947 0.002163412 0.001680637 5 6 0.002709287 0.008524643 0.004812316 6 1 0.000115038 0.000787234 0.000226653 7 1 0.000428641 0.001056875 0.000783823 8 1 0.000153977 0.000097977 0.000313234 9 1 -0.000281353 -0.001310937 -0.000311496 10 6 -0.002237653 -0.009237558 -0.003621035 11 6 -0.000445056 -0.002736313 -0.000679916 12 1 -0.000210183 -0.000639591 -0.000475345 13 6 -0.001221211 0.001282355 -0.000534441 14 1 0.000001234 -0.000343070 0.000116956 15 1 -0.000258966 0.000074023 0.000100123 16 1 -0.000141021 0.000278210 -0.000124021 ------------------------------------------------------------------- Cartesian Forces: Max 0.009237558 RMS 0.002215363 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000147( 1) 3 H 1 0.000075( 2) 2 -0.000505( 16) 4 C 1 -0.000531( 3) 3 -0.000608( 17) 2 0.000099( 30) 0 5 C 4 -0.001383( 4) 1 -0.007553( 18) 3 -0.000898( 31) 0 6 H 5 -0.000322( 5) 4 0.000675( 19) 1 -0.001179( 32) 0 7 H 5 0.000262( 6) 4 -0.000908( 20) 1 0.002208( 33) 0 8 H 4 0.000097( 7) 1 -0.000344( 21) 5 0.000556( 34) 0 9 H 5 0.001223( 8) 4 -0.003629( 22) 1 -0.001596( 35) 0 10 C 5 0.013234( 9) 4 0.004269( 23) 1 -0.001485( 36) 0 11 C 10 -0.001388( 10) 5 0.003137( 24) 4 0.008443( 37) 0 12 H 10 -0.000316( 11) 5 0.001503( 25) 4 0.000334( 38) 0 13 C 11 -0.000536( 12) 10 -0.007186( 26) 5 -0.001543( 39) 0 14 H 11 0.000096( 13) 10 0.000412( 27) 5 -0.000502( 40) 0 15 H 13 -0.000150( 14) 11 0.000336( 28) 10 -0.000349( 41) 0 16 H 13 0.000079( 15) 11 -0.000322( 29) 10 -0.000548( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.013234121 RMS 0.003171985 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 50 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38318 B2 0.01024 0.38781 B3 0.00610 0.00214 0.50980 B4 0.00790 -0.00099 0.05231 0.59366 B5 0.00405 0.00167 -0.00288 -0.00974 0.39005 B6 -0.00043 -0.00212 0.00176 0.01407 0.00677 B7 0.00069 -0.00140 0.00896 0.00950 0.00011 B8 0.00084 0.00039 -0.00059 0.00449 -0.00838 B9 -0.00390 0.00216 -0.03165 0.05117 0.02934 B10 0.00465 -0.00059 -0.01458 -0.00024 -0.00976 B11 -0.00045 0.00328 -0.00594 -0.00321 -0.00042 B12 -0.00229 0.00043 -0.03862 -0.02088 -0.00308 B13 -0.00006 -0.00166 0.00271 0.00398 -0.00055 B14 0.00383 -0.00128 -0.00632 0.00058 -0.00021 B15 -0.00825 0.00591 0.00406 0.00566 0.00353 A1 0.00436 0.02019 -0.02262 -0.03118 -0.00376 A2 -0.01192 0.01547 0.01508 -0.01540 0.00087 A3 0.01798 -0.01034 0.07346 0.17619 0.00268 A4 -0.00162 0.00247 0.00023 0.03123 0.00314 A5 0.00097 0.00035 0.01201 0.03304 -0.01906 A6 -0.00133 0.00443 0.04101 -0.03787 -0.00373 A7 0.01946 0.00167 -0.02063 -0.01029 -0.06308 A8 -0.00966 -0.00556 -0.04679 0.30157 0.14075 A9 -0.00479 0.00735 -0.12441 0.13972 0.06410 A10 0.00183 -0.00062 0.00751 -0.00777 -0.00138 A11 0.00224 0.00022 -0.07537 0.00894 0.01089 A12 0.00105 -0.00095 -0.00080 0.00259 0.00079 A13 0.00311 -0.00294 0.01552 -0.00647 -0.00130 A14 -0.00157 0.00191 0.00258 -0.00035 -0.00300 D1 0.00612 0.00104 0.01240 -0.01444 0.00274 D2 -0.00821 0.00222 0.00026 -0.04661 -0.00534 D3 -0.00156 0.00176 -0.00979 0.01674 0.01637 D4 0.00067 0.00078 0.00556 -0.00622 -0.00772 D5 -0.00050 0.00045 -0.00317 0.01077 0.00184 D6 -0.01504 0.00940 0.00502 -0.02698 0.03692 D7 0.01043 -0.00883 0.02510 0.12692 -0.01258 D8 -0.00756 0.00135 0.06988 -0.09179 -0.00204 D9 -0.00150 0.00160 -0.00233 -0.00470 -0.00084 D10 0.00028 -0.00119 -0.03242 0.00918 0.04001 D11 0.00100 -0.00167 0.00223 -0.00145 -0.00052 D12 0.00225 -0.00243 0.02698 0.02496 0.00222 D13 0.00198 -0.00150 0.00711 -0.03697 -0.00230 B6 B7 B8 B9 B10 B6 0.39199 B7 0.00090 0.38816 B8 0.00316 -0.00255 0.14689 B9 -0.00883 -0.00042 -0.06572 0.23727 B10 0.00796 0.00284 -0.00138 0.06166 0.59986 B11 0.00072 0.00034 0.00546 0.00540 0.00076 B12 -0.00008 0.00147 -0.00007 -0.03325 0.04563 B13 -0.00004 -0.00103 -0.00347 0.00271 0.00997 B14 0.00060 0.00038 -0.00158 0.00797 0.00353 B15 -0.00119 0.00022 0.00566 -0.01245 0.00430 A1 -0.00080 0.00212 -0.00314 -0.00654 -0.01028 A2 -0.00166 0.00800 -0.00272 -0.00548 -0.00405 A3 0.01016 -0.02083 0.01086 0.07900 0.01347 A4 -0.01976 0.00432 -0.00466 -0.00736 -0.01074 A5 0.00248 -0.00201 -0.00391 -0.00788 -0.00879 A6 0.00088 0.00109 0.00038 -0.00328 0.00000 A7 0.03003 0.01650 0.97914 -0.31560 0.00699 A8 -0.04520 -0.02321 -0.91545 0.79889 0.13920 A9 -0.01002 -0.01135 0.06760 0.51146 0.25926 A10 0.00095 0.00157 0.00194 0.04126 -0.03020 A11 0.00136 0.00047 0.00864 0.08692 0.21428 A12 -0.00003 0.00062 -0.00153 0.00221 0.04258 A13 0.00038 0.00117 -0.00243 -0.00689 -0.01103 A14 0.00096 -0.00059 -0.00237 -0.00629 -0.00254 D1 0.00134 -0.00006 -0.00160 -0.00586 0.02594 D2 -0.00006 -0.00157 -0.00169 0.01222 -0.01311 D3 0.00845 0.00015 0.00597 -0.04215 0.00786 D4 -0.00886 -0.00133 -0.00394 0.02546 0.00207 D5 -0.00088 0.00576 0.00002 -0.00049 0.00022 D6 -0.01645 -0.00522 -0.06174 0.03878 0.03599 D7 0.00956 0.00074 0.08962 0.19472 -0.03652 D8 -0.00456 -0.00166 -0.00179 -0.01594 -0.09505 D9 -0.00034 -0.00169 -0.00463 0.00148 0.03076 D10 -0.01133 -0.00530 0.04179 0.20119 0.10993 D11 -0.00008 0.00073 0.00761 -0.00854 0.00012 D12 0.00090 0.00129 -0.00203 -0.00504 -0.01483 D13 -0.00167 0.00003 -0.00026 0.01664 -0.03153 B11 B12 B13 B14 B15 B11 0.39720 B12 -0.00385 0.51681 B13 0.00015 0.00784 0.38713 B14 -0.00133 0.00030 0.00187 0.39079 B15 0.00240 0.00560 -0.00043 0.00827 0.38108 A1 -0.00176 0.02168 -0.00012 -0.00124 0.00262 A2 -0.00222 0.00690 0.00029 -0.00264 0.00749 A3 0.00014 -0.08393 0.00353 0.00500 0.00565 A4 0.00170 0.00405 -0.00172 -0.00017 -0.00028 A5 -0.00049 0.00487 -0.00005 -0.00056 0.00011 A6 0.00030 -0.00015 -0.00026 -0.00056 0.00091 A7 0.01648 -0.01057 0.02524 -0.00005 -0.00201 A8 0.01722 -0.14291 -0.03100 0.03082 -0.00246 A9 0.04194 -0.08599 -0.01135 0.03945 -0.02012 A10 -0.01426 0.00840 -0.00162 0.00063 -0.00144 A11 -0.00021 0.02899 -0.02244 0.01914 -0.01247 A12 0.00362 -0.04041 0.00206 0.00099 -0.00367 A13 -0.00259 0.04499 -0.00099 0.00014 -0.01304 A14 0.00218 0.04443 0.00465 -0.01763 0.00077 D1 -0.00237 0.02522 0.00120 0.00084 -0.00248 D2 0.00032 0.03689 -0.00061 0.00080 -0.00517 D3 0.00079 -0.00728 -0.00151 -0.00016 -0.00108 D4 0.00220 0.00292 -0.00108 0.00090 0.00051 D5 0.00226 -0.00153 -0.00060 0.00027 0.00064 D6 -0.03217 0.02021 -0.00646 0.00936 -0.01573 D7 0.05378 -0.05580 0.00373 0.00712 0.00395 D8 -0.01652 0.08481 -0.00937 -0.00225 -0.00376 D9 0.00197 -0.00421 0.00256 0.00086 -0.00045 D10 0.02563 0.02517 0.00028 0.01524 -0.00475 D11 -0.00216 -0.00841 -0.00528 0.00020 -0.00081 D12 -0.00502 -0.00631 0.00243 0.00706 0.01189 D13 0.00028 0.00688 -0.00254 -0.01311 -0.00767 A1 A2 A3 A4 A5 A1 0.26032 A2 0.11673 0.28453 A3 -0.07186 -0.02335 0.79172 A4 0.00011 0.00063 -0.03614 0.26612 A5 -0.00403 -0.00435 0.02225 0.09239 0.26332 A6 0.00486 0.02335 0.13760 -0.02195 0.00615 A7 0.00204 -0.00943 0.00775 -0.00443 -0.00766 A8 -0.10923 -0.03945 0.75568 -0.02009 -0.02396 A9 -0.08144 -0.05702 0.50359 -0.03544 -0.05117 A10 -0.00437 -0.00392 0.01196 -0.00513 0.00159 A11 -0.01589 0.00707 0.13303 -0.01567 -0.01553 A12 -0.00006 0.00109 0.00516 -0.00164 -0.00007 A13 -0.00136 -0.00280 -0.01764 0.00071 0.00071 A14 0.00003 0.00048 0.00719 -0.00070 -0.00041 D1 -0.02753 -0.05805 -0.07484 -0.00535 -0.00137 D2 0.03890 -0.03086 -0.14024 0.00049 0.00101 D3 0.00384 0.00346 -0.01287 -0.01245 -0.05078 D4 -0.00593 -0.00215 0.00472 0.04874 0.01821 D5 0.00468 -0.01074 -0.02976 -0.00467 0.00407 D6 -0.00163 -0.00164 -0.00682 0.00333 0.00596 D7 -0.03572 -0.05946 0.22381 -0.03753 -0.00297 D8 0.02303 -0.04056 -0.31163 0.01169 0.00634 D9 -0.00148 -0.00160 0.00677 0.00033 0.00083 D10 -0.03078 -0.04485 0.05558 -0.01964 -0.02256 D11 0.00042 0.00116 -0.00019 0.00115 0.00031 D12 -0.00472 0.00005 0.00605 -0.00337 -0.00234 D13 0.00652 -0.00276 -0.06463 0.00586 0.00480 A6 A7 A8 A9 A10 A6 0.29828 A7 -0.00216 10.20535 A8 -0.00534 -9.94505 12.84279 A9 -0.01103 0.17237 2.48878 3.20676 A10 -0.00110 -0.03501 0.08171 0.08673 0.19610 A11 -0.00503 0.07085 0.42503 0.76015 0.01294 A12 0.00025 -0.00799 0.01294 -0.00212 -0.00553 A13 0.00086 0.01164 -0.07257 -0.09401 -0.00159 A14 -0.00052 -0.01256 -0.02840 -0.03334 -0.00236 D1 -0.00083 -0.02836 -0.08157 -0.01324 0.00099 D2 0.00134 0.00414 -0.14886 -0.02347 -0.00285 D3 -0.00893 0.00709 0.01864 -0.02975 -0.00763 D4 -0.00455 -0.00801 -0.01172 0.04079 -0.00641 D5 -0.02725 0.00090 0.00289 0.00457 0.00059 D6 -0.00180 -0.41902 0.44476 -0.07233 0.06622 D7 -0.00154 0.58434 0.67241 1.28784 -0.02965 D8 0.00459 0.19939 -0.48553 -0.29308 0.04153 D9 0.00004 -0.13938 0.19966 0.01323 -0.00488 D10 -0.00322 0.14495 1.07993 1.32235 0.00951 D11 -0.00019 -0.02569 0.01658 -0.01386 -0.02673 D12 0.00052 -0.03430 0.01345 -0.10948 0.00162 D13 0.00138 0.04332 -0.02537 -0.01737 0.00078 A11 A12 A13 A14 D1 A11 0.79289 A12 0.14354 0.29837 A13 -0.01226 0.00572 0.26252 A14 -0.01447 -0.02223 0.09016 0.26321 D1 0.00410 0.00009 -0.00157 0.00060 0.15954 D2 -0.06476 -0.00258 0.00338 -0.00216 0.10330 D3 -0.00691 -0.00140 0.00214 0.00269 -0.00080 D4 0.01022 0.00029 -0.00261 -0.00221 0.00209 D5 -0.00016 0.00036 -0.00013 -0.00072 0.01733 D6 0.04604 -0.00758 0.01196 0.00069 0.00066 D7 0.00441 0.00662 -0.03279 -0.03860 -0.01069 D8 -0.28616 -0.03126 0.03236 -0.04187 0.04351 D9 0.00571 0.01799 0.00010 0.00029 -0.00003 D10 0.18693 -0.03027 -0.01874 -0.05441 0.00763 D11 0.02858 0.02709 -0.00392 0.00452 -0.00077 D12 -0.08470 0.00560 -0.02193 -0.05114 0.00268 D13 -0.04489 0.00697 0.05557 0.01386 -0.00553 D2 D3 D4 D5 D6 D2 0.23003 D3 -0.00172 0.15181 D4 -0.00389 -0.03157 0.13668 D5 0.03666 -0.01991 -0.01530 0.09904 D6 0.00195 0.00232 -0.00449 0.00055 0.93803 D7 0.12221 -0.10531 -0.04593 -0.00251 -0.92944 D8 0.19683 -0.00440 0.00008 -0.00358 0.26154 D9 -0.00082 0.00089 -0.00439 -0.00086 0.23344 D10 0.05031 -0.01333 0.01500 0.00008 0.02120 D11 0.00054 -0.00005 -0.00029 -0.00174 0.00236 D12 -0.00309 0.00030 0.00184 0.00020 -0.00615 D13 0.02160 0.00126 -0.00454 -0.00105 0.00462 D7 D8 D9 D10 D11 D7 2.07547 D8 0.05475 0.97495 D9 -0.20634 -0.13808 0.26645 D10 0.73353 0.31027 0.02969 1.10419 D11 -0.00349 0.00121 0.00313 -0.06304 0.09907 D12 0.00677 0.03965 -0.00340 0.00093 -0.01599 D13 0.05535 0.15479 0.00232 0.16070 -0.01852 D12 D13 D12 0.14491 D13 -0.04534 0.17481 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 146.90820 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 96 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04878 -0.00001 -0.00003 0.00001 -0.00002 2.04876 B2 2.04792 0.00000 0.00002 -0.00001 0.00000 2.04793 B3 2.84622 0.00000 0.00000 -0.00001 -0.00001 2.84621 B4 2.48795 0.00002 0.00001 0.00003 0.00004 2.48799 B5 2.02536 0.00004 0.00011 -0.00003 0.00008 2.02544 B6 2.02946 -0.00001 -0.00005 0.00002 -0.00003 2.02943 B7 2.03331 0.00000 -0.00001 0.00001 0.00000 2.03331 B8 6.31552 0.00003 0.00004 0.00000 0.00004 6.31556 B9 5.41186 -0.00001 -0.00001 -0.00003 -0.00005 5.41181 B10 2.48797 0.00002 0.00001 0.00004 0.00005 2.48801 B11 2.02533 0.00000 0.00000 0.00000 0.00000 2.02533 B12 2.84622 0.00000 0.00000 -0.00001 -0.00001 2.84622 B13 2.03331 0.00000 -0.00001 0.00001 0.00000 2.03331 B14 2.04879 0.00000 0.00002 0.00000 0.00001 2.04880 B15 2.04791 -0.00001 -0.00004 0.00001 -0.00003 2.04789 A1 1.88426 0.00000 0.00000 0.00000 0.00000 1.88426 A2 1.92984 0.00000 0.00000 0.00000 0.00000 1.92984 A3 2.15194 0.00000 0.00000 -0.00001 0.00000 2.15194 A4 2.12729 -0.00001 -0.00001 -0.00001 -0.00002 2.12726 A5 2.12950 0.00000 0.00000 -0.00001 -0.00001 2.12950 A6 2.03403 0.00000 0.00000 0.00000 0.00001 2.03404 A7 1.81458 0.00003 0.00001 0.00001 0.00002 1.81460 A8 1.50282 -0.00002 0.00000 0.00001 0.00001 1.50283 A9 1.50278 -0.00001 0.00000 0.00001 0.00001 1.50279 A10 1.34494 0.00001 0.00000 0.00004 0.00004 1.34497 A11 2.15198 -0.00001 -0.00001 -0.00001 -0.00001 2.15197 A12 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A13 1.93472 0.00000 0.00000 0.00000 -0.00001 1.93471 A14 1.92984 0.00000 0.00000 0.00001 0.00001 1.92985 D1 2.11912 -0.00001 -0.00001 -0.00004 -0.00005 2.11908 D2 0.63660 0.00000 0.00001 0.00004 0.00005 0.63665 D3 -0.09953 -0.00001 0.00000 -0.00009 -0.00009 -0.09962 D4 3.04133 0.00000 0.00001 0.00000 0.00001 3.04134 D5 3.03138 0.00000 0.00000 -0.00005 -0.00005 3.03132 D6 1.14484 -0.00004 -0.00001 -0.00007 -0.00008 1.14476 D7 1.15950 0.00001 0.00000 -0.00003 -0.00003 1.15947 D8 -0.96010 0.00000 0.00000 0.00001 0.00001 -0.96009 D9 1.20383 -0.00001 0.00000 0.00001 0.00000 1.20384 D10 1.15950 -0.00001 0.00000 -0.00002 -0.00002 1.15947 D11 -1.86840 0.00000 0.00000 0.00002 0.00001 -1.86839 D12 -3.55757 -0.00001 0.00000 -0.00001 -0.00001 -3.55758 D13 0.63657 0.00001 0.00001 0.00003 0.00005 0.63662 Item Value Threshold Pt 50 Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000093 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in energy=-4.329933D-09 Optimization completed. -- Optimized point # 50 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0842 -DE/DX = -0.0001 ! ! B2 1.0837 -DE/DX = 0.0001 ! ! B3 1.5061 -DE/DX = -0.0005 ! ! B4 1.3166 -DE/DX = -0.0014 ! ! B5 1.0718 -DE/DX = -0.0003 ! ! B6 1.0739 -DE/DX = 0.0003 ! ! B7 1.076 -DE/DX = 0.0001 ! ! B8 3.3421 -DE/DX = 0.0012 ! ! B9 2.8638 -DE/DX = 0.0132 ! ! B10 1.3166 -DE/DX = -0.0014 ! ! B11 1.0718 -DE/DX = -0.0003 ! ! B12 1.5062 -DE/DX = -0.0005 ! ! B13 1.076 -DE/DX = 0.0001 ! ! B14 1.0842 -DE/DX = -0.0001 ! ! B15 1.0837 -DE/DX = 0.0001 ! ! A1 107.9602 -DE/DX = -0.0005 ! ! A2 110.5716 -DE/DX = -0.0006 ! ! A3 123.2969 -DE/DX = -0.0076 ! ! A4 121.8832 -DE/DX = 0.0007 ! ! A5 122.0111 -DE/DX = -0.0009 ! ! A6 116.5419 -DE/DX = -0.0003 ! ! A7 103.9688 -DE/DX = -0.0036 ! ! A8 86.1057 -DE/DX = 0.0043 ! ! A9 86.1034 -DE/DX = 0.0031 ! ! A10 77.0613 -DE/DX = 0.0015 ! ! A11 123.2986 -DE/DX = -0.0072 ! ! A12 119.8586 -DE/DX = 0.0004 ! ! A13 110.8508 -DE/DX = 0.0003 ! ! A14 110.5724 -DE/DX = -0.0003 ! ! D1 121.4142 -DE/DX = 0.0001 ! ! D2 36.4772 -DE/DX = -0.0009 ! ! D3 -5.7077 -DE/DX = -0.0012 ! ! D4 174.2557 -DE/DX = 0.0022 ! ! D5 173.6821 -DE/DX = 0.0006 ! ! D6 65.59 -DE/DX = -0.0016 ! ! D7 66.4327 -DE/DX = -0.0015 ! ! D8 -55.0089 -DE/DX = 0.0084 ! ! D9 68.9747 -DE/DX = 0.0003 ! ! D10 66.4329 -DE/DX = -0.0015 ! ! D11 -107.0508 -DE/DX = -0.0005 ! ! D12 -203.8343 -DE/DX = -0.0003 ! ! D13 36.4757 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 3.24534 NET REACTION COORDINATE UP TO THIS POINT = 4.99541 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 2 ---------------------------------------------------------------------- Summary of reaction path following: (Int. Coord: Angstroms, and Degrees) ---------------------------------------------------------------------- ENERGY RX.COORD B1 B2 B3 1 -231.61932 0.00000 1.07602 1.07426 1.38924 2 -231.61978 0.09718 1.07642 1.07493 1.39839 3 -231.62038 0.19715 1.07666 1.07532 1.40337 4 -231.62120 0.29714 1.07694 1.07571 1.40822 5 -231.62224 0.39708 1.07716 1.07614 1.41308 6 -231.62346 0.49705 1.07750 1.07651 1.41792 7 -231.62486 0.59705 1.07778 1.07694 1.42271 8 -231.62640 0.69703 1.07812 1.07732 1.42740 9 -231.62806 0.79703 1.07838 1.07776 1.43207 10 -231.62982 0.89700 1.07876 1.07812 1.43658 11 -231.63166 0.99699 1.07899 1.07855 1.44106 12 -231.63356 1.09698 1.07930 1.07894 1.44541 13 -231.63549 1.19698 1.07960 1.07930 1.44958 14 -231.63745 1.29697 1.07989 1.07966 1.45365 15 -231.63942 1.39697 1.08017 1.08000 1.45757 16 -231.64138 1.49696 1.08045 1.08033 1.46141 17 -231.64332 1.59695 1.08072 1.08062 1.46501 18 -231.64523 1.69694 1.08098 1.08092 1.46854 19 -231.64711 1.79693 1.08122 1.08117 1.47182 20 -231.64894 1.89692 1.08145 1.08144 1.47503 21 -231.65072 1.99691 1.08168 1.08164 1.47796 22 -231.65244 2.09690 1.08187 1.08188 1.48083 23 -231.65410 2.19689 1.08208 1.08202 1.48339 24 -231.65570 2.29687 1.08224 1.08226 1.48589 25 -231.65723 2.39685 1.08244 1.08233 1.48808 26 -231.65870 2.49683 1.08254 1.08257 1.49020 27 -231.66009 2.59681 1.08270 1.08268 1.49211 28 -231.66143 2.69679 1.08281 1.08280 1.49368 29 -231.66271 2.79676 1.08295 1.08286 1.49519 30 -231.66392 2.89673 1.08303 1.08298 1.49655 31 -231.66508 2.99670 1.08320 1.08295 1.49760 32 -231.66619 3.09668 1.08319 1.08314 1.49864 33 -231.66725 3.19666 1.08327 1.08320 1.49956 34 -231.66827 3.29665 1.08328 1.08330 1.50024 35 -231.66924 3.39654 1.08366 1.08305 1.50100 36 -231.67018 3.49649 1.08347 1.08334 1.50171 37 -231.67107 3.59648 1.08354 1.08339 1.50226 38 -231.67193 3.69646 1.08365 1.08337 1.50269 39 -231.67276 3.79643 1.08374 1.08336 1.50306 40 -231.67355 3.89626 1.08339 1.08367 1.50323 41 -231.67431 3.99616 1.08385 1.08338 1.50353 42 -231.67504 4.09614 1.08349 1.08365 1.50387 43 -231.67574 4.19598 1.08351 1.08372 1.50433 44 -231.67641 4.29583 1.08403 1.08348 1.50457 45 -231.67706 4.39579 1.08383 1.08362 1.50484 46 -231.67768 4.49578 1.08401 1.08359 1.50509 47 -231.67828 4.59577 1.08399 1.08364 1.50533 48 -231.67886 4.69557 1.08427 1.08355 1.50554 49 -231.67941 4.79546 1.08398 1.08371 1.50576 50 -231.67994 4.89542 1.08418 1.08366 1.50595 51 -231.68045 4.99541 1.08416 1.08372 1.50615 B4 B5 B6 B7 B8 1 1.38920 1.07426 1.07602 1.07585 2.45707 2 1.38025 1.07361 1.07561 1.07585 2.47105 3 1.37595 1.07332 1.07542 1.07583 2.47876 4 1.37150 1.07300 1.07528 1.07585 2.48654 5 1.36739 1.07286 1.07508 1.07572 2.49417 6 1.36326 1.07244 1.07501 1.07585 2.50264 7 1.35936 1.07225 1.07486 1.07579 2.51091 8 1.35579 1.07194 1.07481 1.07586 2.51994 9 1.35229 1.07183 1.07466 1.07576 2.52881 10 1.34914 1.07150 1.07466 1.07587 2.53870 11 1.34605 1.07146 1.07449 1.07573 2.54834 12 1.34320 1.07129 1.07443 1.07572 2.55871 13 1.34071 1.07115 1.07438 1.07571 2.56981 14 1.33832 1.07100 1.07435 1.07572 2.58145 15 1.33618 1.07093 1.07426 1.07565 2.59352 16 1.33411 1.07079 1.07427 1.07568 2.60609 17 1.33238 1.07073 1.07420 1.07563 2.61945 18 1.33066 1.07061 1.07422 1.07568 2.63329 19 1.32925 1.07058 1.07416 1.07562 2.64800 20 1.32784 1.07048 1.07420 1.07567 2.66320 21 1.32670 1.07047 1.07414 1.07562 2.67936 22 1.32555 1.07040 1.07419 1.07568 2.69604 23 1.32464 1.07041 1.07413 1.07561 2.71371 24 1.32371 1.07035 1.07420 1.07569 2.73193 25 1.32299 1.07039 1.07410 1.07560 2.75114 26 1.32221 1.07035 1.07420 1.07571 2.77087 27 1.32156 1.07036 1.07419 1.07570 2.79124 28 1.32107 1.07036 1.07420 1.07572 2.81270 29 1.32049 1.07046 1.07414 1.07568 2.83479 30 1.32006 1.07044 1.07416 1.07571 2.85682 31 1.31973 1.07059 1.07408 1.07567 2.88005 32 1.31936 1.07047 1.07418 1.07574 2.90297 33 1.31901 1.07051 1.07418 1.07576 2.92636 34 1.31875 1.07052 1.07418 1.07574 2.95021 35 1.31833 1.07095 1.07403 1.07580 2.97394 36 1.31802 1.07071 1.07411 1.07573 2.99759 37 1.31781 1.07065 1.07415 1.07576 3.02126 38 1.31767 1.07081 1.07411 1.07581 3.04504 39 1.31754 1.07096 1.07408 1.07584 3.06878 40 1.31760 1.07118 1.07397 1.07572 3.09274 41 1.31747 1.07112 1.07406 1.07588 3.11613 42 1.31730 1.07171 1.07376 1.07579 3.13957 43 1.31703 1.07167 1.07377 1.07577 3.16257 44 1.31700 1.07098 1.07418 1.07592 3.18556 45 1.31691 1.07141 1.07394 1.07586 3.20843 46 1.31684 1.07132 1.07405 1.07591 3.23113 47 1.31677 1.07150 1.07398 1.07591 3.25369 48 1.31672 1.07122 1.07422 1.07600 3.27597 49 1.31668 1.07180 1.07384 1.07592 3.29817 50 1.31665 1.07161 1.07401 1.07599 3.32021 51 1.31659 1.07181 1.07393 1.07598 3.34205 B9 B10 B11 B12 B13 1 2.02069 1.38920 1.07426 1.38923 1.07586 2 2.04845 1.38026 1.07360 1.39839 1.07585 3 2.06295 1.37596 1.07331 1.40339 1.07582 4 2.07749 1.37150 1.07300 1.40821 1.07585 5 2.09209 1.36740 1.07283 1.41311 1.07570 6 2.10668 1.36325 1.07245 1.41792 1.07586 7 2.12134 1.35936 1.07225 1.42270 1.07579 8 2.13606 1.35578 1.07195 1.42740 1.07588 9 2.15081 1.35229 1.07183 1.43206 1.07576 10 2.16564 1.34912 1.07150 1.43658 1.07591 11 2.18050 1.34604 1.07147 1.44105 1.07573 12 2.19541 1.34319 1.07129 1.44540 1.07573 13 2.21044 1.34071 1.07116 1.44957 1.07571 14 2.22553 1.33832 1.07099 1.45363 1.07573 15 2.24070 1.33618 1.07098 1.45755 1.07563 16 2.25591 1.33411 1.07079 1.46139 1.07569 17 2.27127 1.33238 1.07079 1.46499 1.07561 18 2.28668 1.33066 1.07061 1.46853 1.07568 19 2.30230 1.32925 1.07065 1.47181 1.07560 20 2.31798 1.32784 1.07048 1.47502 1.07568 21 2.33391 1.32670 1.07056 1.47795 1.07559 22 2.34993 1.32555 1.07039 1.48082 1.07569 23 2.36625 1.32464 1.07052 1.48339 1.07557 24 2.38267 1.32371 1.07034 1.48588 1.07570 25 2.39944 1.32299 1.07056 1.48807 1.07554 26 2.41629 1.32221 1.07032 1.49020 1.07572 27 2.43339 1.32156 1.07036 1.49211 1.07570 28 2.45086 1.32108 1.07036 1.49369 1.07572 29 2.46848 1.32047 1.07047 1.49519 1.07567 30 2.48618 1.32004 1.07045 1.49654 1.07570 31 2.50411 1.31972 1.07060 1.49760 1.07563 32 2.52206 1.31937 1.07048 1.49864 1.07575 33 2.54010 1.31902 1.07051 1.49956 1.07577 34 2.55829 1.31876 1.07062 1.50025 1.07575 35 2.57647 1.31835 1.07056 1.50099 1.07580 36 2.59465 1.31802 1.07077 1.50171 1.07571 37 2.61286 1.31781 1.07079 1.50228 1.07577 38 2.63104 1.31768 1.07078 1.50271 1.07582 39 2.64919 1.31757 1.07079 1.50308 1.07585 40 2.66720 1.31759 1.07111 1.50326 1.07569 41 2.68521 1.31750 1.07091 1.50353 1.07589 42 2.70328 1.31732 1.07109 1.50386 1.07577 43 2.72133 1.31703 1.07122 1.50432 1.07576 44 2.73927 1.31700 1.07121 1.50457 1.07592 45 2.75721 1.31691 1.07133 1.50484 1.07586 46 2.77511 1.31684 1.07138 1.50509 1.07591 47 2.79298 1.31677 1.07147 1.50533 1.07591 48 2.81071 1.31673 1.07149 1.50554 1.07599 49 2.82844 1.31670 1.07161 1.50577 1.07593 50 2.84613 1.31666 1.07167 1.50596 1.07599 51 2.86381 1.31660 1.07176 1.50615 1.07598 B14 B15 A1 A2 A3 1 1.07602 1.07426 113.82723 118.87923 120.49142 2 1.07642 1.07493 113.49419 118.33015 120.49599 3 1.07666 1.07533 113.28291 118.01576 120.50958 4 1.07694 1.07569 113.10254 117.71225 120.51588 5 1.07717 1.07625 112.88947 117.40685 120.52635 6 1.07750 1.07646 112.69252 117.09645 120.53735 7 1.07778 1.07694 112.48404 116.78735 120.55054 8 1.07812 1.07723 112.26532 116.47925 120.56735 9 1.07838 1.07776 112.04970 116.17179 120.58525 10 1.07876 1.07798 111.82802 115.86914 120.60683 11 1.07899 1.07856 111.60987 115.56785 120.62998 12 1.07930 1.07893 111.39078 115.27214 120.65570 13 1.07960 1.07930 111.17301 114.98602 120.68583 14 1.07990 1.07963 110.96114 114.70392 120.71912 15 1.08016 1.08004 110.75159 114.43142 120.75516 16 1.08046 1.08032 110.54607 114.16292 120.79343 17 1.08071 1.08066 110.34864 113.90962 120.83709 18 1.08098 1.08091 110.15562 113.65932 120.88297 19 1.08121 1.08121 109.97342 113.42624 120.93478 20 1.08145 1.08143 109.79574 113.19633 120.98904 21 1.08167 1.08169 109.63112 112.98546 121.04969 22 1.08187 1.08187 109.47104 112.77774 121.11295 23 1.08206 1.08209 109.32586 112.59072 121.18282 24 1.08224 1.08224 109.18511 112.40660 121.25537 25 1.08241 1.08242 109.06068 112.24467 121.33422 26 1.08255 1.08255 108.93997 112.08393 121.41535 27 1.08270 1.08268 108.83080 111.93864 121.50019 28 1.08282 1.08277 108.73883 111.81555 121.59151 29 1.08292 1.08293 108.65319 111.69518 121.68404 30 1.08303 1.08298 108.57346 111.58533 121.77678 31 1.08310 1.08312 108.51058 111.49631 121.87311 32 1.08321 1.08310 108.44838 111.40477 121.96793 33 1.08329 1.08316 108.39361 111.32266 122.06222 34 1.08338 1.08315 108.35107 111.25644 122.15623 35 1.08332 1.08357 108.30745 111.18501 122.24617 36 1.08351 1.08331 108.26512 111.11749 122.33180 37 1.08356 1.08337 108.22803 111.05959 122.41632 38 1.08358 1.08347 108.19963 111.01254 122.50010 39 1.08361 1.08354 108.17427 110.96777 122.58134 40 1.08384 1.08311 108.16196 110.93585 122.66202 41 1.08367 1.08361 108.14128 110.89480 122.73625 42 1.08392 1.08320 108.12278 110.85312 122.81114 43 1.08400 1.08319 108.09493 110.80532 122.87448 44 1.08380 1.08373 108.07569 110.77442 122.93280 45 1.08396 1.08349 108.05781 110.74046 122.99517 46 1.08395 1.08365 108.03989 110.70919 123.05104 47 1.08402 1.08361 108.02265 110.67826 123.10573 48 1.08396 1.08390 108.00614 110.65043 123.15336 49 1.08413 1.08354 107.99045 110.62110 123.20504 50 1.08411 1.08374 107.97542 110.59591 123.25076 51 1.08418 1.08369 107.96023 110.57157 123.29694 A4 A5 A6 A7 A8 1 118.87990 119.00688 118.19305 127.33260 101.85248 2 119.40330 119.45457 118.01480 126.76319 101.38408 3 119.63607 119.66029 117.92653 126.44287 101.12669 4 119.89548 119.88184 117.84163 126.13354 100.87382 5 120.11205 120.06908 117.76048 125.79862 100.61327 6 120.34272 120.26957 117.68200 125.48133 100.35037 7 120.55045 120.45377 117.60922 125.14040 100.08307 8 120.73176 120.61872 117.54428 124.79253 99.80596 9 120.90977 120.78323 117.48101 124.42914 99.52897 10 121.06104 120.92819 117.42687 124.06279 99.24108 11 121.20874 121.07295 117.37366 123.67578 98.95406 12 121.33938 121.20511 117.32654 123.28552 98.65980 13 121.44440 121.32042 117.28806 122.87651 98.35672 14 121.54433 121.43217 117.25006 122.46031 98.05010 15 121.62657 121.53168 117.21911 122.02768 97.73835 16 121.70502 121.62794 117.18835 121.59550 97.42356 17 121.76110 121.70889 117.16475 121.13971 97.10076 18 121.81754 121.78888 117.13999 120.68477 96.77588 19 121.85453 121.85464 117.12122 120.20587 96.44312 20 121.89291 121.91977 117.10087 119.72801 96.10828 21 121.91483 121.97165 117.08540 119.22587 95.76571 22 121.93914 122.02321 117.06791 118.72516 95.42115 23 121.94988 122.06236 117.05435 118.20008 95.06924 24 121.96401 122.10144 117.03832 117.67742 94.71564 25 121.96706 122.12880 117.02556 117.13107 94.35568 26 121.97575 122.15700 117.00924 116.59064 93.99513 27 121.97848 122.17770 116.99463 116.03692 93.63154 28 121.97419 122.18767 116.98098 115.46806 93.26351 29 121.97879 122.20064 116.96269 114.90795 92.89744 30 121.97622 122.20503 116.94791 114.33756 92.53223 31 121.96976 122.20371 116.93293 113.76779 92.16837 32 121.96936 122.20171 116.91481 113.19575 91.80939 33 121.96865 122.19759 116.89645 112.63179 91.45394 34 121.96484 122.18668 116.87804 112.07363 91.10444 35 121.97004 122.18556 116.85624 111.52949 90.76353 36 121.97294 122.17421 116.83611 110.98953 90.42515 37 121.96920 122.16188 116.81825 110.45281 90.09176 38 121.96163 122.14853 116.80005 109.92446 89.76541 39 121.95579 122.13503 116.78002 109.40643 89.44713 40 121.94147 122.11584 116.76089 108.90879 89.14039 41 121.94000 122.10282 116.74008 108.41024 88.84034 42 121.93577 122.09487 116.71794 107.92737 88.54444 43 121.94090 122.08647 116.69619 107.45818 88.25430 44 121.93506 122.06791 116.67991 106.99347 87.96879 45 121.92614 122.06078 116.65901 106.53664 87.68871 46 121.92122 122.05010 116.63951 106.08882 87.41360 47 121.91405 122.04132 116.61933 105.64892 87.14304 48 121.90875 122.02953 116.60070 105.22344 86.88007 49 121.89730 122.02379 116.58056 104.79803 86.61854 50 121.89100 122.01609 116.56227 104.38104 86.36089 51 121.88323 122.01111 116.54189 103.96885 86.10574 A9 A10 A11 A12 A13 1 101.85187 96.43259 120.49175 118.19481 119.00492 2 101.38386 95.24009 120.49540 118.37405 118.53871 3 101.12766 94.60483 120.50648 118.46680 118.27033 4 100.87352 93.97625 120.51547 118.55906 118.02048 5 100.61203 93.34482 120.52602 118.64658 117.74018 6 100.35027 92.72035 120.53734 118.73589 117.47845 7 100.08189 92.09696 120.55186 118.81915 117.20676 8 99.80599 91.48259 120.56788 118.89802 116.92717 9 99.52743 90.87107 120.58737 118.97413 116.65232 10 99.24110 90.27369 120.60797 119.04520 116.37306 11 98.95220 89.67895 120.63294 119.11314 116.09911 12 98.65776 89.09593 120.65902 119.17753 115.82514 13 98.35463 88.52993 120.68924 119.23463 115.55408 14 98.04767 87.97535 120.72325 119.29166 115.29186 15 97.73513 87.43216 120.76043 119.34183 115.03150 16 97.42035 86.89769 120.79893 119.39247 114.77647 17 97.09713 86.38340 120.84314 119.43579 114.53035 18 96.77228 85.87615 120.88919 119.48053 114.29047 19 96.43913 85.38968 120.94155 119.51858 114.06188 20 96.10435 84.91003 120.99589 119.55822 113.83985 21 95.76142 84.45125 121.05708 119.59171 113.63098 22 95.41696 83.99917 121.12033 119.62694 113.42888 23 95.06473 83.56781 121.19075 119.65633 113.24126 24 94.71128 83.14336 121.26315 119.68757 113.06056 25 94.35105 82.73958 121.34260 119.71297 112.89498 26 93.99068 82.34290 121.42347 119.74084 112.73619 27 93.62706 81.96081 121.50845 119.76482 112.58765 28 93.25910 81.60315 121.59933 119.78426 112.45588 29 92.89437 81.25546 121.69169 119.80714 112.33474 30 92.52855 80.91879 121.78468 119.82332 112.21515 31 92.16609 80.61020 121.87943 119.83668 112.11272 32 91.80555 80.30716 121.97497 119.84947 112.01262 33 91.45001 80.01920 122.06946 119.86077 111.91955 34 91.10099 79.75583 122.16254 119.86810 111.83680 35 90.76028 79.49883 122.25407 119.87893 111.75949 36 90.42076 79.24798 122.33967 119.88411 111.67349 37 90.08736 79.01629 122.42430 119.88637 111.59479 38 89.76161 78.80464 122.50701 119.88787 111.52694 39 89.44335 78.60842 122.58733 119.88868 111.46491 40 89.13930 78.44194 122.66193 119.88748 111.41494 41 88.83678 78.27546 122.74079 119.88681 111.36587 42 88.54262 78.11030 122.81096 119.88702 111.31064 43 88.25219 77.94454 122.87579 119.88633 111.24556 44 87.96558 77.80232 122.93940 119.88113 111.19091 45 87.68654 77.66866 122.99822 119.87859 111.13737 46 87.41126 77.54486 123.05525 119.87561 111.08693 47 87.14109 77.42925 123.10849 119.87266 111.03672 48 86.87758 77.32904 123.15809 119.86937 110.98960 49 86.61694 77.22996 123.20481 119.86601 110.94036 50 86.35856 77.14311 123.25278 119.86238 110.89574 51 86.10339 77.06130 123.29863 119.85859 110.85085 A14 D1 D2 D3 D4 1 118.87942 148.09530 35.81211 -35.80635 177.74876 2 118.32812 145.68099 36.95329 -34.61869 176.41018 3 118.00868 144.46825 37.48060 -33.93604 175.73757 4 117.71528 143.24908 38.02322 -33.28266 175.06244 5 117.39882 142.07422 38.52973 -32.59132 174.39125 6 117.09710 140.90715 39.02489 -31.91096 173.73778 7 116.78985 139.77160 39.49369 -31.21599 173.09752 8 116.48068 138.68508 39.92182 -30.50576 172.48258 9 116.17482 137.61319 40.33808 -29.79762 171.88155 10 115.87175 136.59524 40.71190 -29.08022 171.31316 11 115.57169 135.59306 41.07355 -28.36541 170.76058 12 115.27635 134.62986 41.40569 -27.64836 170.23572 13 114.98944 133.72872 41.69147 -26.93042 169.75669 14 114.70930 132.85993 41.95329 -26.21814 169.31022 15 114.43638 132.03004 42.18644 -25.50613 168.89757 16 114.16851 131.22241 42.40364 -24.79800 168.50624 17 113.91437 130.48127 42.57228 -24.09413 168.17460 18 113.66471 129.75558 42.72935 -23.39392 167.86310 19 113.43081 129.09644 42.83724 -22.69827 167.61694 20 113.20150 128.45178 42.93375 -22.00548 167.39168 21 112.98975 127.87309 42.98032 -21.31637 167.23682 22 112.78260 127.30773 43.01573 -20.62937 167.10316 23 112.59461 126.80724 43.00042 -19.94455 167.04398 24 112.41107 126.31873 42.97443 -19.26161 167.00547 25 112.24804 125.89340 42.89747 -18.57988 167.04380 26 112.08819 125.47456 42.81371 -17.90164 167.09901 27 111.94267 125.09681 42.69635 -17.22505 167.20543 28 111.81807 124.78255 42.52708 -16.55118 167.38638 29 111.69878 124.47590 42.34920 -15.88567 167.59284 30 111.58824 124.19261 42.15402 -15.22573 167.82163 31 111.49806 123.96443 41.91683 -14.58046 168.11154 32 111.40777 123.73213 41.68332 -13.94683 168.40250 33 111.32614 123.51926 41.43592 -13.32714 168.71652 34 111.25869 123.34734 41.15958 -12.72733 169.06479 35 111.18621 123.15460 40.90260 -12.14940 169.39972 36 111.11898 122.96332 40.64455 -11.58188 169.73038 37 111.06057 122.79949 40.37410 -11.03568 170.07393 38 111.01103 122.66937 40.08540 -10.51389 170.43165 39 110.96616 122.55187 39.79470 -10.01793 170.79139 40 110.93658 122.48949 39.47602 -9.56147 171.16561 41 110.89665 122.39056 39.18857 -9.12080 171.52070 42 110.85826 122.28929 38.90045 -8.68972 171.85022 43 110.81182 122.14351 38.64571 -8.27374 172.14268 44 110.77487 122.04005 38.37080 -7.88640 172.44727 45 110.74199 121.94428 38.09562 -7.52054 172.74220 46 110.70951 121.84933 37.82356 -7.17270 173.02268 47 110.67922 121.75717 37.55276 -6.84282 173.29355 48 110.65002 121.66662 37.28582 -6.54154 173.54618 49 110.62393 121.57735 37.01888 -6.24793 173.79688 50 110.59712 121.49276 36.75024 -5.97348 174.03165 51 110.57240 121.41423 36.47716 -5.70770 174.25573 D5 D6 D7 D8 D9 1 159.67668 67.31716 68.46386 -54.98829 66.36307 2 159.72973 67.06410 68.11621 -55.07903 66.34109 3 159.80409 66.94442 67.94918 -55.12819 66.31564 4 159.86276 66.82182 67.77902 -55.17795 66.29915 5 159.93962 66.70162 67.61662 -55.22809 66.26885 6 160.02103 66.58519 67.45622 -55.27981 66.24662 7 160.11402 66.47061 67.29999 -55.32872 66.21662 8 160.22508 66.35977 67.15186 -55.37799 66.18241 9 160.34106 66.25066 67.00463 -55.42386 66.14775 10 160.47554 66.14572 66.86635 -55.46994 66.11103 11 160.61531 66.04246 66.72873 -55.51142 66.07410 12 160.76793 65.94246 66.59746 -55.55245 66.03710 13 160.94001 65.84720 66.47456 -55.58934 65.99905 14 161.12449 65.75641 66.35645 -55.62434 65.96598 15 161.32221 65.66893 66.24460 -55.65541 65.93235 16 161.52777 65.58470 66.13677 -55.68629 65.90294 17 161.75604 65.50763 66.03934 -55.71123 65.87673 18 161.99195 65.43398 65.94580 -55.73612 65.85573 19 162.25282 65.36929 65.86438 -55.75487 65.84039 20 162.52190 65.30852 65.78747 -55.77363 65.83092 21 162.81828 65.25880 65.72475 -55.78613 65.82944 22 163.12319 65.21349 65.66718 -55.79877 65.83444 23 163.45739 65.18144 65.62602 -55.80505 65.84954 24 163.79977 65.15410 65.59050 -55.81168 65.87157 25 164.17217 65.14197 65.57335 -55.81181 65.90540 26 164.55016 65.13397 65.56119 -55.81307 65.94691 27 164.94707 65.13684 65.56222 -55.81010 65.99697 28 165.37176 65.15668 65.58440 -55.80205 66.06048 29 165.80205 65.18209 65.61208 -55.79374 66.13729 30 166.23669 65.21174 65.64668 -55.78253 66.21370 31 166.68687 65.25349 65.69809 -55.76652 66.30454 32 167.13091 65.29531 65.74869 -55.74997 66.39821 33 167.57567 65.34124 65.80489 -55.73157 66.50201 34 168.02240 65.39439 65.87143 -55.70963 66.61551 35 168.45141 65.43968 65.92966 -55.68682 66.73603 36 168.87185 65.48420 65.98710 -55.66679 66.85192 37 169.28670 65.52866 66.04735 -55.64213 66.97320 38 169.69420 65.57283 66.10932 -55.61310 67.09926 39 170.08863 65.61237 66.16776 -55.58112 67.22959 40 170.46919 65.64738 66.22548 -55.54170 67.36548 41 170.83265 65.67305 66.27289 -55.50101 67.50319 42 171.18479 65.69170 66.31338 -55.45863 67.64641 43 171.51408 65.70253 66.34333 -55.42220 67.78882 44 171.83321 65.71257 66.37516 -55.38205 67.92815 45 172.13714 65.71337 66.39815 -55.33550 68.07318 46 172.42803 65.70921 66.41709 -55.28887 68.21740 47 172.70603 65.69806 66.43037 -55.23896 68.36507 48 172.96367 65.67854 66.43706 -55.18718 68.51362 49 173.21510 65.65127 66.43862 -55.12983 68.66655 50 173.45279 65.62173 66.43709 -55.07124 68.81848 51 173.68208 65.58997 66.43271 -55.00890 68.97474 D10 D11 D12 D13 1 68.46351 -91.21272-177.74663 35.81323 2 68.11637 -91.54243-179.10388 36.95202 3 67.95074 -91.74784-179.83059 37.47344 4 67.77938 -91.94276-180.54417 38.02539 5 67.61655 -92.14944-181.24480 38.52389 6 67.45626 -92.35835-181.95033 39.02662 7 67.29930 -92.57853-182.64798 39.49705 8 67.15207 -92.81036-183.33355 39.92417 9 67.00373 -93.04878-184.01599 40.34232 10 66.86651 -93.29849-184.68303 40.71567 11 66.72732 -93.55564-185.34611 41.07949 12 66.59590 -93.82096-185.99703 41.41222 13 66.47293 -94.10117-186.62871 41.69733 14 66.35444 -94.38979-187.25108 41.96180 15 66.24186 -94.68881-187.85988 42.19529 16 66.13408 -94.99169-188.46197 42.41328 17 66.03625 -95.31072-189.04247 42.58129 18 65.94277 -95.63324-189.61909 42.73912 19 65.86094 -95.97207-190.17471 42.84637 20 65.78410 -96.31430-190.72747 42.94360 21 65.72096 -96.67286-191.26061 42.98938 22 65.66347 -97.03444-191.79203 43.02546 23 65.62189 -97.41188-192.30567 43.00921 24 65.58648 -97.79147-192.81867 42.98390 25 65.56889 -98.18556-193.31567 42.90580 26 65.55688 -98.57953-193.81457 42.82364 27 65.55786 -98.98096-194.30330 42.70599 28 65.58005 -99.39079-194.77667 42.53386 29 65.60803 -99.79933-195.25442 42.35938 30 65.64270-100.20751-195.72110 42.16304 31 65.69441-100.61366-196.17161 41.92172 32 65.74473-101.01657-196.62388 41.68882 33 65.80102-101.41470-197.07045 41.44170 34 65.86783-101.80500-197.50177 41.16434 35 65.92492-102.18472-197.94139 40.91364 36 65.98286-102.55726-198.37217 40.66130 37 66.04291-102.92199-198.78952 40.38722 38 66.10505-103.27784-199.18898 40.09299 39 66.16402-103.62464-199.58050 39.79674 40 66.22443-103.95806-199.93992 39.47134 41 66.27170-104.28637-200.31500 39.17800 42 66.31290-104.60621-200.68523 38.89855 43 66.34221-104.91255-201.06933 38.65425 44 66.37306-105.20855-201.42860 38.37424 45 66.39668-105.49714-201.78312 38.10067 46 66.41551-105.77693-202.13308 37.82712 47 66.42925-106.04956-202.47897 37.55536 48 66.43568-106.30806-202.82026 37.28656 49 66.43859-106.56557-203.15858 37.01869 50 66.43703-106.81116-203.49725 36.74898 51 66.43292-107.05080-203.83430 36.47568 ---------------------------------------------------------------------- Total number of gradient calculations: 84 Total number of points: 50 Average number of gradient calculations: 1.68000 ---------------------------------------------------------------------- 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 H 1 1.084159( 1) 3 3 H 1 1.083717( 2) 2 107.960( 16) 4 4 C 1 1.506148( 3) 3 110.572( 17) 2 121.414( 30) 0 5 5 C 4 1.316588( 4) 1 123.297( 18) 3 36.477( 31) 0 6 6 H 5 1.071815( 5) 4 121.883( 19) 1 -5.708( 32) 0 7 7 H 5 1.073930( 6) 4 122.011( 20) 1 174.256( 33) 0 8 8 H 4 1.075980( 7) 1 116.542( 21) 5 173.682( 34) 0 9 9 H 5 3.342050( 8) 4 103.969( 22) 1 65.590( 35) 0 10 10 C 5 2.863807( 9) 4 86.106( 23) 1 66.433( 36) 0 11 11 C 10 1.316601( 10) 5 86.103( 24) 4 -55.009( 37) 0 12 12 H 10 1.071760( 11) 5 77.061( 25) 4 68.975( 38) 0 13 13 C 11 1.506153( 12) 10 123.299( 26) 5 66.433( 39) 0 14 14 H 11 1.075983( 13) 10 119.859( 27) 5 -107.051( 40) 0 15 15 H 13 1.084180( 14) 11 110.851( 28) 10 -203.834( 41) 0 16 16 H 13 1.083695( 15) 11 110.572( 29) 10 36.476( 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 1 0 0.000000 0.000000 1.084159 3 1 0 1.030908 0.000000 -0.334171 4 6 0 -0.730073 1.203415 -0.535973 5 6 0 -0.514486 1.705270 -1.733917 6 1 0 0.264831 1.336172 -2.370485 7 1 0 -1.108654 2.507108 -2.130585 8 1 0 -1.530102 1.590067 0.070811 9 1 0 -1.550420 -0.697162 -3.813451 10 6 0 -1.613829 -0.739383 -2.742138 11 6 0 -0.700914 -1.345944 -2.012681 12 1 0 -2.463618 -0.258258 -2.300496 13 6 0 -0.692252 -1.316791 -0.506835 14 1 0 0.146122 -1.807334 -2.489534 15 1 0 -0.155571 -2.169957 -0.107427 16 1 0 -1.703918 -1.347326 -0.119546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084159 0.000000 3 H 1.083717 1.753406 0.000000 4 C 1.506148 2.146169 2.142425 0.000000 5 C 2.485781 3.333796 2.693599 1.316588 0.000000 6 H 2.733988 3.713496 2.553194 2.091146 1.071815 7 H 3.471901 4.224842 3.753721 2.094213 1.073930 8 H 2.207836 2.428250 3.041561 1.075980 2.074076 9 H 4.175194 5.184247 4.388015 3.876471 3.342050 10 C 3.266566 4.218018 3.652345 3.069634 2.863807 11 C 2.520661 3.448662 2.761914 2.946312 3.069588 12 H 3.380590 4.194282 4.018064 2.873188 2.824105 13 C 1.571634 2.178167 2.175553 2.520658 3.266524 14 H 3.079868 4.007380 2.948710 3.694419 3.653183 15 H 2.178177 2.480483 2.483517 3.448673 4.218018 16 H 2.175527 2.483452 3.056243 2.761896 3.652299 6 7 8 9 10 6 H 0.000000 7 H 1.820742 0.000000 8 H 3.040752 2.421721 0.000000 9 H 3.084110 3.646168 4.507696 0.000000 10 C 2.824078 3.341991 3.653221 1.074018 0.000000 11 C 2.873053 3.876360 3.694408 2.094122 1.316601 12 H 3.160940 3.084161 3.148151 1.820879 1.071760 13 C 3.380445 4.175184 3.079852 3.471901 2.485816 14 H 3.147999 4.507518 4.572464 2.421464 2.074068 15 H 4.194175 5.184253 4.007354 4.224848 3.333880 16 H 4.017942 4.388084 2.948682 3.753826 2.693640 11 12 13 14 15 11 C 0.000000 12 H 2.091177 0.000000 13 C 1.506153 2.734126 0.000000 14 H 1.075983 3.040742 2.207849 0.000000 15 H 2.146250 3.713654 1.084180 2.428363 0.000000 16 H 2.142423 2.553381 1.083695 3.041562 1.753353 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.9602 H2-C1-C4=110.846 H3-C1-C4=110.5716 C1-C4-C5=123.2969 C4-C5-H6=121.8832 C4-C5-H7=122.0111 H6-C5-H7=116.1056 C1-C4-H8=116.5419 C5-C4-H8=119.8607 C4-C5-H9=103.9688 H6-C5-H9= 66.9382 H7-C5-H9= 97.7816 C4-C5-C10= 86.1057 H6-C5-C10= 77.0594 H7-C5-C10=107.1539 H9-C5-C10= 17.8827 C5-C10-C11= 86.1034 C5-C10-H12= 77.0613 C11-C10-H12=121.8899 C10-C11-C13=123.2986 C10-C11-H14=119.8586 C13-C11-H14=116.5425 C11-C13-H15=110.8508 C11-C13-H16=110.5724 H15-C13-H16=107.9556 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 0.757046 1.210056 0.210977 2 1 0 1.227855 2.106786 -0.175822 3 1 0 0.815095 1.242138 1.292662 4 6 0 1.438171 -0.024236 -0.319187 5 6 0 1.401548 -1.189323 0.292889 6 1 0 0.954272 -1.307048 1.259776 7 1 0 1.816980 -2.076678 -0.146817 8 1 0 1.883860 0.054306 -1.295366 9 1 0 -1.817324 -2.076399 0.147082 10 6 0 -1.401700 -1.189181 -0.292938 11 6 0 -1.438156 -0.024091 0.319168 12 1 0 -0.954494 -1.307067 -1.259777 13 6 0 -0.756892 1.210148 -0.210954 14 1 0 -1.883849 0.054458 1.295347 15 1 0 -1.227579 2.106987 0.175802 16 1 0 -0.814922 1.242285 -1.292617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6402222 3.4569999 2.2573769 ********************************************************************** 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 -- -11.16629 -11.16618 -11.16151 -11.16139 -11.15222 Alpha occ. eigenvalues -- -11.15169 -1.10053 -1.03784 -0.97400 -0.86390 Alpha occ. eigenvalues -- -0.75647 -0.74674 -0.65548 -0.63503 -0.59997 Alpha occ. eigenvalues -- -0.57566 -0.55174 -0.51864 -0.51255 -0.46656 Alpha occ. eigenvalues -- -0.46336 -0.36618 -0.33578 Alpha virt. eigenvalues -- 0.18189 0.19792 0.29026 0.29299 0.31773 Alpha virt. eigenvalues -- 0.32623 0.33249 0.36402 0.36647 0.37536 Alpha virt. eigenvalues -- 0.38504 0.39192 0.44626 0.50373 0.52975 Alpha virt. eigenvalues -- 0.58677 0.59563 0.86854 0.87665 0.92526 Alpha virt. eigenvalues -- 0.94254 0.97025 1.02852 1.04499 1.04525 Alpha virt. eigenvalues -- 1.07515 1.08192 1.11686 1.14164 1.18417 Alpha virt. eigenvalues -- 1.20049 1.25171 1.29849 1.32146 1.34357 Alpha virt. eigenvalues -- 1.35224 1.37683 1.39758 1.41020 1.45317 Alpha virt. eigenvalues -- 1.45717 1.51066 1.59073 1.61945 1.69081 Alpha virt. eigenvalues -- 1.76279 1.88050 1.97918 2.16046 2.35910 Alpha virt. eigenvalues -- 2.55485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449286 0.387981 0.391678 0.284548 -0.090767 -0.002023 2 H 0.387981 0.498717 -0.023496 -0.042016 0.002783 0.000028 3 H 0.391678 -0.023496 0.496438 -0.047687 0.000373 0.001751 4 C 0.284548 -0.042016 -0.047687 5.311134 0.538682 -0.053653 5 C -0.090767 0.002783 0.000373 0.538682 5.208353 0.400878 6 H -0.002023 0.000028 0.001751 -0.053653 0.400878 0.462649 7 H 0.002616 -0.000053 0.000017 -0.050634 0.395052 -0.022176 8 H -0.037711 -0.002045 0.002053 0.403154 -0.042579 0.002277 9 H -0.000056 0.000001 0.000000 0.000120 0.000656 0.000078 10 C -0.001040 -0.000041 0.000327 -0.008830 -0.016098 0.000006 11 C -0.095360 0.003835 -0.001457 -0.013676 -0.008833 0.000274 12 H 0.000003 -0.000004 0.000025 0.000274 0.000007 0.000121 13 C 0.241765 -0.039633 -0.042377 -0.095363 -0.001040 0.000003 14 H 0.001234 -0.000042 0.000627 0.000105 -0.000013 0.000120 15 H -0.039633 -0.001026 -0.001475 0.003835 -0.000041 -0.000004 16 H -0.042378 -0.001474 0.002824 -0.001457 0.000327 0.000025 7 8 9 10 11 12 1 C 0.002616 -0.037711 -0.000056 -0.001040 -0.095360 0.000003 2 H -0.000053 -0.002045 0.000001 -0.000041 0.003835 -0.000004 3 H 0.000017 0.002053 0.000000 0.000327 -0.001457 0.000025 4 C -0.050634 0.403154 0.000120 -0.008830 -0.013676 0.000274 5 C 0.395052 -0.042579 0.000656 -0.016098 -0.008833 0.000007 6 H -0.022176 0.002277 0.000078 0.000006 0.000274 0.000121 7 H 0.472158 -0.002214 -0.000013 0.000656 0.000120 0.000078 8 H -0.002214 0.459566 0.000000 -0.000013 0.000105 0.000120 9 H -0.000013 0.000000 0.472177 0.395055 -0.050652 -0.022171 10 C 0.000656 -0.000013 0.395055 5.208357 0.538684 0.400874 11 C 0.000120 0.000105 -0.050652 0.538684 5.311120 -0.053641 12 H 0.000078 0.000120 -0.022171 0.400874 -0.053641 0.462621 13 C -0.000056 0.001234 0.002617 -0.090755 0.284540 -0.002022 14 H 0.000000 0.000003 -0.002215 -0.042585 0.403159 0.002277 15 H 0.000001 -0.000042 -0.000053 0.002782 -0.042009 0.000028 16 H 0.000000 0.000627 0.000017 0.000373 -0.047686 0.001750 13 14 15 16 1 C 0.241765 0.001234 -0.039633 -0.042378 2 H -0.039633 -0.000042 -0.001026 -0.001474 3 H -0.042377 0.000627 -0.001475 0.002824 4 C -0.095363 0.000105 0.003835 -0.001457 5 C -0.001040 -0.000013 -0.000041 0.000327 6 H 0.000003 0.000120 -0.000004 0.000025 7 H -0.000056 0.000000 0.000001 0.000000 8 H 0.001234 0.000003 -0.000042 0.000627 9 H 0.002617 -0.002215 -0.000053 0.000017 10 C -0.090755 -0.042585 0.002782 0.000373 11 C 0.284540 0.403159 -0.042009 -0.047686 12 H -0.002022 0.002277 0.000028 0.001750 13 C 5.449287 -0.037711 0.387980 0.391676 14 H -0.037711 0.459568 -0.002044 0.002053 15 H 0.387980 -0.002044 0.498716 -0.023499 16 H 0.391676 0.002053 -0.023499 0.496441 Mulliken atomic charges: 1 1 C -0.450142 2 H 0.216483 3 H 0.220378 4 C -0.228536 5 C -0.387741 6 H 0.209645 7 H 0.204447 8 H 0.215465 9 H 0.204438 10 C -0.387753 11 C -0.228522 12 H 0.209657 13 C -0.450145 14 H 0.215465 15 H 0.216482 16 H 0.220380 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013281 2 H 0.000000 3 H 0.000000 4 C -0.013072 5 C 0.026351 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.026342 11 C -0.013057 12 H 0.000000 13 C -0.013283 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 609.7732 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1355 Z= 0.0000 Tot= 0.1355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7799 YY= -36.5611 ZZ= -37.3384 XY= -0.0003 XZ= -2.3655 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8868 YY= 2.3321 ZZ= 1.5547 XY= -0.0003 XZ= -2.3655 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0516 YYY= -2.9062 ZZZ= 0.0000 XYY= 0.0215 XXY= -0.3387 XXZ= -0.0064 XZZ= -0.0003 YZZ= -0.1586 YYZ= 0.0054 XYZ= 0.1673 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -461.4828 YYYY= -310.5598 ZZZZ= -88.7247 XXXY= 0.0972 XXXZ= -17.2465 YYYX= -0.0650 YYYZ= -0.0256 ZZZX= -4.0498 ZZZY= 0.0031 XXYY= -116.4552 XXZZ= -83.7327 YYZZ= -69.2241 XXYZ= 0.0165 YYXZ= -3.4829 ZZXY= 0.0056 N-N= 2.276523863542D+02 E-N=-9.937626314267D+02 KE= 2.313364086974D+02 This type of calculation cannot be archived. What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 24 minutes 26.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 18 15:29:34 2009.