Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03 Initial command: /apps/gaussian/g03_e01/g03/l1.exe /var/condor/execute/dir_8099/Gau-8137.inp -scrdir=/var/condor/execute/dir_8099/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 8138. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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: EM64L-G03RevE.01 11-Sep-2007 23-Feb-2009 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=3015MB %NoSave %Chk=chk.chk %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=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; 1/5=1,10=4,11=1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ Butene ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 H 3 B7 2 A6 1 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 C 1 B10 2 A9 3 D8 0 H 11 B11 1 A10 2 D9 0 H 11 B12 1 A11 2 D10 0 C 11 B13 1 A12 2 D11 0 H 1 B14 2 A13 3 D12 0 H 14 B15 11 A14 1 D13 0 Variables: B1 1.31933 B2 1.47706 B3 1.31933 B4 1.07299 B5 1.07348 B6 1.0759 B7 1.07591 B8 1.07299 B9 1.07348 B10 2.19711 B11 1.07 B12 1.07 B13 1.3552 B14 3.19142 B15 1.07 A1 124.78591 A2 124.78593 A3 121.58388 A4 121.80263 A5 119.49111 A6 115.71523 A7 121.58381 A8 121.80252 A9 95.23443 A10 101.50113 A11 59.17214 A12 108.13846 A13 56.91467 A14 119.88653 D1 0. D2 -179.00004 D3 1.90308 D4 -178.9455 D5 178.98136 D6 -178.99973 D7 1.90282 D8 -60.84557 D9 170.86242 D10 -71.05579 D11 43.47059 D12 -45.23599 D13 115.70255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3193 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.073 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0735 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1971 calculate D2E/DX2 analytically ! ! R5 R(1,13) 1.8875 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.4771 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.0759 calculate D2E/DX2 analytically ! ! R8 R(2,13) 2.2173 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3193 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.0566 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.073 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.0735 calculate D2E/DX2 analytically ! ! R14 R(4,14) 2.2 calculate D2E/DX2 analytically ! ! R15 R(4,15) 1.9817 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.9811 calculate D2E/DX2 analytically ! ! R17 R(10,14) 1.9763 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R19 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.3552 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 121.5839 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.8026 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 116.6077 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.7859 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 119.4911 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 115.7153 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 124.7859 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 115.7152 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 119.4911 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 121.5838 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.8025 calculate D2E/DX2 analytically ! ! A12 A(9,4,10) 116.6079 calculate D2E/DX2 analytically ! ! A13 A(12,11,13) 119.8865 calculate D2E/DX2 analytically ! ! A14 A(12,11,14) 120.2269 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 119.8865 calculate D2E/DX2 analytically ! ! A16 A(11,14,15) 120.2269 calculate D2E/DX2 analytically ! ! A17 A(11,14,16) 119.8865 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 119.8865 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -179.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) 2.0545 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 1.9031 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) -177.0424 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 178.9814 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 178.9812 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) -2.0374 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,9) -178.9997 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,10) 1.9028 calculate D2E/DX2 analytically ! ! D11 D(8,3,4,9) 2.0546 calculate D2E/DX2 analytically ! ! D12 D(8,3,4,10) -177.0428 calculate D2E/DX2 analytically ! ! D13 D(12,11,14,15) -180.0 calculate D2E/DX2 analytically ! ! D14 D(12,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D15 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D16 D(13,11,14,16) -180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 66 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.319329 3 6 0 1.213095 0.000000 2.162010 4 6 0 2.449453 0.000000 1.701521 5 1 0 -0.913910 0.015952 -0.561973 6 1 0 0.911812 -0.030297 -0.565717 7 1 0 -0.936343 -0.017235 1.848985 8 1 0 1.043563 0.017233 3.224335 9 1 0 3.295066 -0.015957 2.361809 10 1 0 2.661338 0.030293 0.649599 11 6 0 1.065892 1.910756 -0.200445 12 1 0 1.268798 1.932699 -1.250801 13 1 0 0.054182 1.881027 0.146629 14 6 0 2.085877 1.920489 0.691801 15 1 0 1.882971 1.898546 1.742157 16 1 0 3.097587 1.950218 0.344727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319329 0.000000 3 C 2.479090 1.477061 0.000000 4 C 2.982448 2.479091 1.319330 0.000000 5 H 1.072986 2.091598 3.456080 4.054118 0.000000 6 H 1.073478 2.094211 2.744482 2.739640 1.826311 7 H 2.072626 1.075904 2.172180 3.389050 2.411290 8 H 3.389049 2.172180 1.075905 2.072628 4.262373 9 H 4.054117 3.456079 2.091597 1.072985 5.124939 10 H 2.739638 2.744482 2.094210 1.073477 3.774985 11 C 2.197110 2.663987 3.042014 3.030297 2.764164 12 H 2.628626 3.456984 3.922461 3.720950 2.985401 13 H 1.887511 2.217301 2.990502 3.419543 2.217617 14 C 2.918519 2.903955 2.571292 2.200000 3.768015 15 H 3.191421 2.707184 2.056572 1.981674 4.083592 16 H 3.676579 3.787908 3.264533 2.462584 4.544843 6 7 8 9 10 6 H 0.000000 7 H 3.040827 0.000000 8 H 3.792639 2.410976 0.000000 9 H 3.774986 4.262372 2.411290 0.000000 10 H 2.131081 3.792637 3.040828 1.826312 0.000000 11 C 1.981124 3.453441 3.913444 3.904688 2.608480 12 H 2.109533 4.274758 4.873046 4.577551 3.028174 13 H 2.212719 2.735425 3.731605 4.359920 3.236581 14 C 2.601028 3.771958 3.335046 2.828584 1.976304 15 H 3.160676 3.410303 2.537873 2.458313 2.299980 16 H 3.086902 4.733525 4.030830 2.823732 1.992329 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 1.355200 2.107479 2.103938 0.000000 15 H 2.107479 3.055514 2.427032 1.070000 0.000000 16 H 2.103938 2.427032 3.050630 1.070000 1.852234 16 16 H 0.000000 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 1.026719 -1.142348 0.507948 2 6 0 -0.011445 -1.369008 -0.274018 3 6 0 -1.263672 -0.585778 -0.260313 4 6 0 -1.501749 0.439132 0.535621 5 1 0 1.918837 -1.735029 0.443495 6 1 0 1.017524 -0.366439 1.249727 7 1 0 0.019944 -2.186990 -0.972222 8 1 0 -2.010709 -0.887278 -0.973479 9 1 0 -2.438064 0.962673 0.512915 10 1 0 -0.765372 0.800744 1.227964 11 6 0 1.394291 0.893506 -0.231974 12 1 0 2.130617 1.242797 0.461366 13 1 0 1.601194 0.041481 -0.845280 14 6 0 0.200550 1.526536 -0.336005 15 1 0 -0.535777 1.177244 -1.029345 16 1 0 -0.006354 2.378560 0.277301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3036580 4.0542210 2.4435383 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 232.2250319021 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= 4899809. SCF Done: E(RHF) = -231.527656178 A.U. after 14 cycles Convg = 0.8795D-08 -V/T = 1.9992 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= 4652682. 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. 4 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.81D-15 Conv= 1.00D-12. Inverted reduced A of dimension 246 with in-core refinement. Isotropic polarizability for W= 0.000000 56.23 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 -- -11.17302 -11.16634 -11.16372 -11.15935 -11.14871 Alpha occ. eigenvalues -- -11.14700 -1.11652 -1.01784 -1.01512 -0.84249 Alpha occ. eigenvalues -- -0.80149 -0.71850 -0.68374 -0.65981 -0.61696 Alpha occ. eigenvalues -- -0.59234 -0.56830 -0.53205 -0.49884 -0.49518 Alpha occ. eigenvalues -- -0.44421 -0.30533 -0.30241 Alpha virt. eigenvalues -- 0.12968 0.19093 0.27124 0.27310 0.30829 Alpha virt. eigenvalues -- 0.32132 0.32887 0.34382 0.34795 0.38396 Alpha virt. eigenvalues -- 0.40041 0.41316 0.45226 0.51090 0.54300 Alpha virt. eigenvalues -- 0.58640 0.68578 0.81204 0.90006 0.92047 Alpha virt. eigenvalues -- 0.96391 0.98641 1.03887 1.04266 1.06363 Alpha virt. eigenvalues -- 1.06901 1.10677 1.16660 1.17894 1.19110 Alpha virt. eigenvalues -- 1.21760 1.31124 1.31845 1.33342 1.34103 Alpha virt. eigenvalues -- 1.37457 1.39236 1.40041 1.42248 1.43103 Alpha virt. eigenvalues -- 1.48604 1.57781 1.66510 1.68952 1.75482 Alpha virt. eigenvalues -- 1.80582 1.87510 1.91719 2.09733 2.32166 Alpha virt. eigenvalues -- 2.39400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.413907 0.508821 -0.091532 -0.006370 0.394726 0.415963 2 C 0.508821 5.282055 0.380428 -0.091201 -0.049789 -0.052289 3 C -0.091532 0.380428 5.298304 0.515578 0.002560 -0.000871 4 C -0.006370 -0.091201 0.515578 5.416590 -0.000095 0.002272 5 H 0.394726 -0.049789 0.002560 -0.000095 0.447006 -0.019209 6 H 0.415963 -0.052289 -0.000871 0.002272 -0.019209 0.442502 7 H -0.042854 0.406986 -0.034026 0.002030 -0.002295 0.001946 8 H 0.002024 -0.034076 0.405228 -0.042856 -0.000038 0.000069 9 H -0.000094 0.002601 -0.050158 0.396262 0.000001 -0.000067 10 H 0.001483 -0.000346 -0.056409 0.415827 -0.000059 0.004137 11 C -0.094023 -0.064667 -0.006700 -0.020990 -0.001029 -0.033188 12 H -0.001717 0.001881 -0.000103 0.000194 -0.000041 -0.001522 13 H -0.030536 -0.025110 0.001201 0.001509 -0.001301 -0.005033 14 C -0.023012 -0.019192 -0.066177 -0.110004 0.000703 -0.010447 15 H 0.002361 0.000525 -0.035130 -0.035757 -0.000027 0.000284 16 H 0.000590 0.000131 0.001711 -0.004199 -0.000007 0.000079 7 8 9 10 11 12 1 C -0.042854 0.002024 -0.000094 0.001483 -0.094023 -0.001717 2 C 0.406986 -0.034076 0.002601 -0.000346 -0.064667 0.001881 3 C -0.034026 0.405228 -0.050158 -0.056409 -0.006700 -0.000103 4 C 0.002030 -0.042856 0.396262 0.415827 -0.020990 0.000194 5 H -0.002295 -0.000038 0.000001 -0.000059 -0.001029 -0.000041 6 H 0.001946 0.000069 -0.000067 0.004137 -0.033188 -0.001522 7 H 0.445187 -0.000783 -0.000038 0.000069 0.000326 -0.000012 8 H -0.000783 0.443997 -0.002346 0.002024 0.000052 0.000000 9 H -0.000038 -0.002346 0.448801 -0.019647 0.000407 -0.000003 10 H 0.000069 0.002024 -0.019647 0.447412 -0.008326 0.000166 11 C 0.000326 0.000052 0.000407 -0.008326 5.500560 0.393199 12 H -0.000012 0.000000 -0.000003 0.000166 0.393199 0.470583 13 H 0.000126 -0.000015 -0.000013 0.000056 0.416594 -0.019155 14 C -0.000009 0.000625 0.000276 -0.028053 0.506878 -0.051283 15 H 0.000006 0.000454 0.000006 -0.001529 -0.050543 0.002144 16 H -0.000001 -0.000028 -0.000098 -0.004482 -0.051138 -0.001313 13 14 15 16 1 C -0.030536 -0.023012 0.002361 0.000590 2 C -0.025110 -0.019192 0.000525 0.000131 3 C 0.001201 -0.066177 -0.035130 0.001711 4 C 0.001509 -0.110004 -0.035757 -0.004199 5 H -0.001301 0.000703 -0.000027 -0.000007 6 H -0.005033 -0.010447 0.000284 0.000079 7 H 0.000126 -0.000009 0.000006 -0.000001 8 H -0.000015 0.000625 0.000454 -0.000028 9 H -0.000013 0.000276 0.000006 -0.000098 10 H 0.000056 -0.028053 -0.001529 -0.004482 11 C 0.416594 0.506878 -0.050543 -0.051138 12 H -0.019155 -0.051283 0.002144 -0.001313 13 H 0.447668 -0.050143 -0.001413 0.002005 14 C -0.050143 5.507033 0.420199 0.394320 15 H -0.001413 0.420199 0.447148 -0.018159 16 H 0.002005 0.394320 -0.018159 0.467304 Mulliken atomic charges: 1 1 C -0.449736 2 C -0.246759 3 C -0.263904 4 C -0.438791 5 H 0.228894 6 H 0.255373 7 H 0.223341 8 H 0.225669 9 H 0.224109 10 H 0.247676 11 C -0.487412 12 H 0.206982 13 H 0.263559 14 C -0.471714 15 H 0.269430 16 H 0.213283 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.034531 2 C -0.023418 3 C -0.038235 4 C 0.032994 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.016871 12 H 0.000000 13 H 0.000000 14 C 0.010999 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.025441 2 C -0.141592 3 C -0.078302 4 C -0.074017 5 H 0.048006 6 H 0.037918 7 H 0.034290 8 H 0.034070 9 H 0.046202 10 H 0.044374 11 C -0.147302 12 H 0.054763 13 H 0.065379 14 C -0.084417 15 H 0.066228 16 H 0.068959 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.111364 2 C -0.107302 3 C -0.044232 4 C 0.016560 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.027160 12 H 0.000000 13 H 0.000000 14 C 0.050770 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 575.6487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0521 Y= 0.0423 Z= 0.3027 Tot= 0.3101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2708 YY= -40.8265 ZZ= -40.1815 XY= -3.9088 XZ= 3.2123 YZ= 4.8784 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1555 YY= -1.4002 ZZ= -0.7552 XY= -3.9088 XZ= 3.2123 YZ= 4.8784 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5686 YYY= -1.3308 ZZZ= 0.5241 XYY= -0.9439 XXY= -1.1380 XXZ= 0.4321 XZZ= -0.4182 YZZ= -0.6140 YYZ= 1.0790 XYZ= 0.3849 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -339.1828 YYYY= -346.8702 ZZZZ= -101.6368 XXXY= -17.1329 XXXZ= 13.1753 YYYX= -14.4172 YYYZ= 22.2909 ZZZX= 6.6865 ZZZY= 9.1380 XXYY= -113.4369 XXZZ= -77.1668 YYZZ= -76.0256 XXYZ= 8.5501 YYXZ= 5.7386 ZZXY= -2.1530 N-N= 2.322250319021D+02 E-N=-1.002877286452D+03 KE= 2.317104159117D+02 Exact polarizability: 70.592 -9.028 58.840 7.245 11.716 39.245 Approx polarizability: 67.597 -8.928 55.729 7.882 12.276 38.618 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001304631 -0.039711159 -0.007892845 2 6 0.008651555 -0.029958350 0.039572939 3 6 -0.037368729 -0.037188732 0.003172682 4 6 0.011352168 -0.039482463 -0.001815142 5 1 -0.000182452 0.001281750 -0.000674492 6 1 -0.010185122 -0.022199595 -0.000148802 7 1 0.000804487 0.002798234 -0.000389454 8 1 0.000040753 -0.000932872 -0.000542658 9 1 0.000787820 0.004434028 -0.000008973 10 1 0.003452396 -0.026367456 0.008790073 11 6 0.032310689 0.047024430 0.020029439 12 1 -0.002907590 0.000751881 -0.003858789 13 1 0.011352306 0.036736748 -0.013628017 14 6 -0.029708619 0.056114787 -0.027593805 15 1 0.009218750 0.038599424 -0.018464600 16 1 0.003686220 0.008099346 0.003452445 ------------------------------------------------------------------- Cartesian Forces: Max 0.056114787 RMS 0.021514275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045308328 RMS 0.013965377 Search for a saddle point. Step number 1 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.01554 0.01333 0.01535 0.02276 0.02649 Eigenvalues --- 0.02811 0.02961 0.03022 0.03212 0.03981 Eigenvalues --- 0.04683 0.04816 0.05145 0.06296 0.10672 Eigenvalues --- 0.11595 0.12253 0.12417 0.12502 0.13012 Eigenvalues --- 0.13388 0.14551 0.15673 0.16842 0.17682 Eigenvalues --- 0.21378 0.26467 0.27700 0.38766 0.39120 Eigenvalues --- 0.39839 0.40027 0.40377 0.40463 0.40660 Eigenvalues --- 0.40708 0.40794 0.41435 0.42200 0.57600 Eigenvalues --- 0.73035 0.753671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.04927 0.00284 0.00842 0.45440 -0.13815 R6 R7 R8 R9 R10 1 0.13014 0.00279 -0.00226 -0.04603 0.00276 R11 R12 R13 R14 R15 1 -0.15390 0.00183 0.00921 0.50493 -0.04974 R16 R17 R18 R19 R20 1 -0.10782 -0.12006 0.00606 0.00150 -0.07750 R21 R22 A1 A2 A3 1 0.00718 0.00380 -0.00635 -0.00880 0.01734 A4 A5 A6 A7 A8 1 0.09906 -0.02363 -0.07806 0.09619 -0.07374 A9 A10 A11 A12 A13 1 -0.01990 -0.00416 -0.02330 0.02551 -0.00746 A14 A15 A16 A17 A18 1 0.01305 -0.00558 0.00649 0.00889 -0.01539 D1 D2 D3 D4 D5 1 -0.12820 0.05299 -0.29932 -0.11814 0.03828 D6 D7 D8 D9 D10 1 0.20679 -0.13633 0.03218 0.13973 0.29247 D11 D12 D13 D14 D15 1 -0.03425 0.11849 0.20996 -0.01537 -0.00794 D16 1 -0.23326 RFO step: Lambda0=7.737392202D-03 Lambda=-5.99598192D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.04155584 RMS(Int)= 0.00098490 Iteration 2 RMS(Cart)= 0.00112533 RMS(Int)= 0.00020569 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00020569 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49317 0.00834 0.00000 0.01262 0.01262 2.50579 R2 2.02765 0.00053 0.00000 -0.00005 -0.00005 2.02760 R3 2.02858 -0.00935 0.00000 -0.00646 -0.00645 2.02213 R4 4.15194 0.04531 0.00000 -0.00480 -0.00492 4.14702 R5 3.56688 0.00123 0.00000 0.09131 0.09126 3.65814 R6 2.79124 -0.02763 0.00000 -0.03855 -0.03846 2.75279 R7 2.03316 -0.00094 0.00000 -0.00117 -0.00117 2.03199 R8 4.19009 0.02754 0.00000 0.08502 0.08517 4.27526 R9 2.49317 0.00457 0.00000 0.01164 0.01160 2.50477 R10 2.03317 -0.00056 0.00000 -0.00102 -0.00102 2.03215 R11 3.88636 0.04270 0.00000 0.13932 0.13948 4.02584 R12 2.02765 0.00055 0.00000 0.00011 0.00011 2.02776 R13 2.02858 -0.00999 0.00000 -0.00675 -0.00679 2.02178 R14 4.15740 0.03867 0.00000 -0.01973 -0.01997 4.13742 R15 3.74482 0.00230 0.00000 0.05882 0.05858 3.80340 R16 3.74378 0.02393 0.00000 0.09970 0.09965 3.84343 R17 3.73467 0.02562 0.00000 0.10449 0.10487 3.83955 R18 2.02201 0.00325 0.00000 0.00132 0.00132 2.02332 R19 2.02201 -0.01013 0.00000 -0.00505 -0.00502 2.01699 R20 2.56096 -0.02319 0.00000 -0.00298 -0.00307 2.55789 R21 2.02201 -0.00879 0.00000 -0.00633 -0.00627 2.01574 R22 2.02201 0.00259 0.00000 0.00163 0.00163 2.02363 A1 2.12204 0.00011 0.00000 -0.00002 -0.00022 2.12182 A2 2.12586 0.00075 0.00000 0.00581 0.00562 2.13148 A3 2.03519 -0.00084 0.00000 -0.00627 -0.00647 2.02872 A4 2.17793 -0.01986 0.00000 -0.02141 -0.02166 2.15627 A5 2.08551 0.01002 0.00000 0.00329 0.00287 2.08839 A6 2.01961 0.00989 0.00000 0.01888 0.01845 2.03807 A7 2.17793 -0.01870 0.00000 -0.02044 -0.02070 2.15723 A8 2.01961 0.00926 0.00000 0.01729 0.01696 2.03657 A9 2.08551 0.00942 0.00000 0.00245 0.00211 2.08763 A10 2.12204 0.00210 0.00000 -0.00044 -0.00054 2.12149 A11 2.12585 -0.00315 0.00000 0.00856 0.00828 2.13414 A12 2.03519 0.00102 0.00000 -0.00767 -0.00778 2.02741 A13 2.09241 0.00040 0.00000 -0.00671 -0.00697 2.08544 A14 2.09836 0.00762 0.00000 0.00711 0.00685 2.10521 A15 2.09241 -0.00802 0.00000 -0.00040 -0.00081 2.09161 A16 2.09836 -0.01089 0.00000 -0.00280 -0.00327 2.09508 A17 2.09241 0.00989 0.00000 0.00924 0.00899 2.10140 A18 2.09241 0.00100 0.00000 -0.00643 -0.00668 2.08573 D1 -3.12414 0.00287 0.00000 0.03689 0.03675 -3.08740 D2 0.03586 -0.00065 0.00000 -0.01565 -0.01550 0.02036 D3 0.03321 0.00092 0.00000 0.07498 0.07487 0.10808 D4 -3.08997 -0.00260 0.00000 0.02244 0.02263 -3.06735 D5 0.00000 -0.00213 0.00000 -0.00818 -0.00803 -0.00803 D6 3.12381 -0.00311 0.00000 -0.05453 -0.05451 3.06930 D7 3.12381 0.00128 0.00000 0.04245 0.04269 -3.11669 D8 -0.03556 0.00031 0.00000 -0.00390 -0.00379 -0.03935 D9 -3.12413 -0.00435 0.00000 -0.04443 -0.04432 3.11473 D10 0.03321 -0.00190 0.00000 -0.07926 -0.07884 -0.04563 D11 0.03586 -0.00333 0.00000 0.00342 0.00332 0.03918 D12 -3.08998 -0.00088 0.00000 -0.03142 -0.03120 -3.12118 D13 -3.14159 -0.00285 0.00000 -0.04183 -0.04186 3.09973 D14 0.00000 0.00152 0.00000 0.00552 0.00556 0.00556 D15 0.00000 0.00825 0.00000 0.00473 0.00462 0.00462 D16 3.14159 0.01262 0.00000 0.05209 0.05204 -3.08955 Item Value Threshold Converged? Maximum Force 0.045308 0.000450 NO RMS Force 0.013965 0.000300 NO Maximum Displacement 0.120937 0.001800 NO RMS Displacement 0.041787 0.001200 NO Predicted change in Energy=-1.577220D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025190 -0.010866 0.005190 2 6 0 -0.005055 -0.029231 1.330728 3 6 0 1.190195 -0.020433 2.163378 4 6 0 2.422984 -0.002100 1.676796 5 1 0 -0.875270 0.031426 -0.576726 6 1 0 0.940385 -0.085917 -0.544191 7 1 0 -0.951248 -0.020338 1.841487 8 1 0 1.037749 0.032101 3.226588 9 1 0 3.280540 0.028452 2.321066 10 1 0 2.623097 -0.033704 0.626272 11 6 0 1.067217 1.911386 -0.181879 12 1 0 1.248496 1.935794 -1.236835 13 1 0 0.062692 1.916768 0.178847 14 6 0 2.097946 1.927841 0.695327 15 1 0 1.906041 1.941874 1.744511 16 1 0 3.108422 1.970671 0.343406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326009 0.000000 3 C 2.452571 1.456711 0.000000 4 C 2.922971 2.452728 1.325468 0.000000 5 H 1.072960 2.097458 3.431764 3.994742 0.000000 6 H 1.070063 2.100569 2.719858 2.671687 1.819734 7 H 2.079785 1.075284 2.165500 3.378298 2.419960 8 H 3.377059 2.164599 1.075367 2.078918 4.257327 9 H 3.995263 3.432088 2.096854 1.073042 5.066356 10 H 2.671214 2.720930 2.101448 1.069882 3.700002 11 C 2.194508 2.683979 3.040934 2.992358 2.731924 12 H 2.613157 3.467722 3.923223 3.691085 2.927925 13 H 1.935803 2.262372 2.993722 3.390705 2.237225 14 C 2.920821 2.942190 2.602875 2.189430 3.748936 15 H 3.221184 2.776465 2.130383 2.012673 4.095563 16 H 3.680652 3.829902 3.310043 2.477818 4.525164 6 7 8 9 10 6 H 0.000000 7 H 3.045330 0.000000 8 H 3.773882 2.424327 0.000000 9 H 3.701230 4.259155 2.418697 0.000000 10 H 2.050422 3.775297 3.046195 1.818907 0.000000 11 C 2.033857 3.449604 3.892330 3.835228 2.618634 12 H 2.159168 4.259272 4.857017 4.519493 3.039674 13 H 2.303014 2.746784 3.713681 4.302253 3.249647 14 C 2.632789 3.795612 3.335436 2.765725 2.031801 15 H 3.206647 3.467532 2.568602 2.425458 2.380659 16 H 3.117334 4.763326 4.044561 2.777225 2.081604 11 12 13 14 15 11 C 0.000000 12 H 1.070696 0.000000 13 H 1.067344 1.846795 0.000000 14 C 1.353575 2.110659 2.099794 0.000000 15 H 2.101317 3.053003 2.418650 1.066683 0.000000 16 H 2.108543 2.440841 3.050648 1.070861 1.846522 16 16 H 0.000000 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 -0.567636 1.404711 0.510177 2 6 0 0.492974 1.294750 -0.278059 3 6 0 1.390266 0.147275 -0.264792 4 6 0 1.238466 -0.893274 0.542104 5 1 0 -1.235368 2.241639 0.439970 6 1 0 -0.779691 0.693734 1.281266 7 1 0 0.705787 2.067773 -0.994566 8 1 0 2.177005 0.140892 -0.997879 9 1 0 1.905767 -1.732866 0.507297 10 1 0 0.459425 -0.939902 1.273929 11 6 0 -1.604613 -0.379220 -0.236907 12 1 0 -2.422889 -0.434628 0.451384 13 1 0 -1.521000 0.463198 -0.886957 14 6 0 -0.709063 -1.390261 -0.326079 15 1 0 0.080569 -1.342603 -1.041636 16 1 0 -0.811963 -2.261128 0.288531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3393581 4.0373957 2.4608310 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 232.3556385678 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= 4899809. SCF Done: E(RHF) = -231.543411175 A.U. after 14 cycles Convg = 0.9324D-08 -V/T = 1.9994 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003120021 -0.034580504 -0.005801050 2 6 0.005505213 -0.025632207 0.029236704 3 6 -0.028266501 -0.031746365 0.003248447 4 6 0.009533264 -0.033134285 0.000576585 5 1 -0.000160581 0.000861280 -0.000477282 6 1 -0.007216259 -0.019639840 -0.000947878 7 1 0.000591734 0.002360204 -0.000334132 8 1 0.000174500 -0.001055434 -0.000319322 9 1 0.000458704 0.003337716 -0.000053126 10 1 0.003180111 -0.023223624 0.005979906 11 6 0.024624237 0.041279475 0.015453603 12 1 -0.002541434 0.000386094 -0.002856499 13 1 0.008471905 0.033353222 -0.011818787 14 6 -0.022081871 0.047118061 -0.021306964 15 1 0.008093764 0.034559836 -0.013450940 16 1 0.002753234 0.005756370 0.002870734 ------------------------------------------------------------------- Cartesian Forces: Max 0.047118061 RMS 0.017894725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035794661 RMS 0.010881248 Search for a saddle point. Step number 2 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.01504 0.01333 0.01535 0.02277 0.02622 Eigenvalues --- 0.02786 0.02952 0.02981 0.03169 0.03996 Eigenvalues --- 0.04693 0.04797 0.05164 0.06286 0.10636 Eigenvalues --- 0.11589 0.12237 0.12408 0.12503 0.13008 Eigenvalues --- 0.13364 0.14543 0.15664 0.16831 0.17675 Eigenvalues --- 0.21377 0.26463 0.27678 0.38783 0.39119 Eigenvalues --- 0.39840 0.40026 0.40374 0.40452 0.40654 Eigenvalues --- 0.40692 0.40782 0.41463 0.42277 0.57637 Eigenvalues --- 0.73063 0.753541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05043 0.00266 0.00823 0.45878 -0.14367 R6 R7 R8 R9 R10 1 0.12386 0.00264 -0.00758 -0.04730 0.00259 R11 R12 R13 R14 R15 1 -0.16114 0.00179 0.00910 0.50016 -0.05086 R16 R17 R18 R19 R20 1 -0.10759 -0.12316 0.00586 0.00210 -0.07801 R21 R22 A1 A2 A3 1 0.00656 0.00394 -0.00353 -0.00632 0.01764 A4 A5 A6 A7 A8 1 0.09501 -0.01945 -0.07081 0.09237 -0.06731 A9 A10 A11 A12 A13 1 -0.01611 -0.00291 -0.01793 0.02333 -0.00450 A14 A15 A16 A17 A18 1 0.01559 -0.00212 0.01124 0.01226 -0.01401 D1 D2 D3 D4 D5 1 -0.12003 0.05182 -0.30030 -0.12845 0.03574 D6 D7 D8 D9 D10 1 0.19711 -0.13234 0.02903 0.12723 0.29264 D11 D12 D13 D14 D15 1 -0.03700 0.12841 0.21685 -0.01595 -0.00780 D16 1 -0.24060 RFO step: Lambda0=5.455427089D-03 Lambda=-4.81999245D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.339 Iteration 1 RMS(Cart)= 0.03547989 RMS(Int)= 0.00077956 Iteration 2 RMS(Cart)= 0.00091173 RMS(Int)= 0.00015516 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00015515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50579 0.00642 0.00000 0.01092 0.01091 2.51671 R2 2.02760 0.00043 0.00000 0.00003 0.00003 2.02763 R3 2.02213 -0.00649 0.00000 -0.00459 -0.00459 2.01754 R4 4.14702 0.03579 0.00000 -0.00013 -0.00020 4.14682 R5 3.65814 0.00495 0.00000 0.10287 0.10283 3.76096 R6 2.75279 -0.01813 0.00000 -0.02788 -0.02784 2.72495 R7 2.03199 -0.00066 0.00000 -0.00073 -0.00073 2.03126 R8 4.27526 0.02367 0.00000 0.09087 0.09094 4.36621 R9 2.50477 0.00396 0.00000 0.01047 0.01045 2.51522 R10 2.03215 -0.00039 0.00000 -0.00068 -0.00068 2.03147 R11 4.02584 0.03511 0.00000 0.14037 0.14044 4.16628 R12 2.02776 0.00043 0.00000 0.00013 0.00013 2.02789 R13 2.02178 -0.00704 0.00000 -0.00478 -0.00480 2.01698 R14 4.13742 0.03142 0.00000 -0.00978 -0.00988 4.12754 R15 3.80340 0.00442 0.00000 0.06694 0.06684 3.87024 R16 3.84343 0.02039 0.00000 0.10211 0.10214 3.94557 R17 3.83955 0.02225 0.00000 0.10736 0.10749 3.94704 R18 2.02332 0.00239 0.00000 0.00098 0.00098 2.02430 R19 2.01699 -0.00725 0.00000 -0.00376 -0.00374 2.01325 R20 2.55789 -0.01637 0.00000 -0.00121 -0.00125 2.55663 R21 2.01574 -0.00615 0.00000 -0.00443 -0.00441 2.01133 R22 2.02363 0.00188 0.00000 0.00109 0.00109 2.02473 A1 2.12182 -0.00008 0.00000 -0.00111 -0.00132 2.12050 A2 2.13148 0.00082 0.00000 0.00446 0.00425 2.13573 A3 2.02872 -0.00071 0.00000 -0.00509 -0.00530 2.02342 A4 2.15627 -0.01243 0.00000 -0.01349 -0.01373 2.14254 A5 2.08839 0.00615 0.00000 0.00026 -0.00006 2.08833 A6 2.03807 0.00620 0.00000 0.01196 0.01163 2.04970 A7 2.15723 -0.01173 0.00000 -0.01290 -0.01309 2.14413 A8 2.03657 0.00585 0.00000 0.01102 0.01076 2.04733 A9 2.08763 0.00580 0.00000 -0.00034 -0.00060 2.08703 A10 2.12149 0.00133 0.00000 -0.00133 -0.00154 2.11995 A11 2.13414 -0.00200 0.00000 0.00655 0.00630 2.14044 A12 2.02741 0.00069 0.00000 -0.00584 -0.00605 2.02136 A13 2.08544 -0.00041 0.00000 -0.00851 -0.00874 2.07671 A14 2.10521 0.00562 0.00000 0.00502 0.00478 2.10999 A15 2.09161 -0.00551 0.00000 0.00178 0.00147 2.09308 A16 2.09508 -0.00748 0.00000 -0.00092 -0.00127 2.09381 A17 2.10140 0.00728 0.00000 0.00638 0.00612 2.10752 A18 2.08573 0.00007 0.00000 -0.00730 -0.00756 2.07818 D1 -3.08740 0.00224 0.00000 0.03048 0.03040 -3.05700 D2 0.02036 -0.00074 0.00000 -0.01557 -0.01547 0.00489 D3 0.10808 0.00157 0.00000 0.07067 0.07055 0.17863 D4 -3.06735 -0.00140 0.00000 0.02462 0.02468 -3.04267 D5 -0.00803 -0.00117 0.00000 -0.00651 -0.00648 -0.01451 D6 3.06930 -0.00234 0.00000 -0.04676 -0.04681 3.02249 D7 -3.11669 0.00172 0.00000 0.03851 0.03863 -3.07806 D8 -0.03935 0.00054 0.00000 -0.00173 -0.00170 -0.04106 D9 3.11473 -0.00349 0.00000 -0.03556 -0.03548 3.07925 D10 -0.04563 -0.00225 0.00000 -0.07673 -0.07653 -0.12216 D11 0.03918 -0.00225 0.00000 0.00543 0.00534 0.04452 D12 -3.12118 -0.00102 0.00000 -0.03574 -0.03570 3.12630 D13 3.09973 -0.00200 0.00000 -0.04120 -0.04119 3.05854 D14 0.00556 0.00129 0.00000 0.00427 0.00428 0.00984 D15 0.00462 0.00540 0.00000 0.00187 0.00184 0.00647 D16 -3.08955 0.00869 0.00000 0.04735 0.04732 -3.04223 Item Value Threshold Converged? Maximum Force 0.035795 0.000450 NO RMS Force 0.010881 0.000300 NO Maximum Displacement 0.111923 0.001800 NO RMS Displacement 0.035666 0.001200 NO Predicted change in Energy=-1.338370D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043790 -0.020084 0.005317 2 6 0 -0.007722 -0.056247 1.335614 3 6 0 1.173200 -0.039470 2.162926 4 6 0 2.405574 -0.002812 1.661460 5 1 0 -0.847501 0.043833 -0.588642 6 1 0 0.957354 -0.136868 -0.534687 7 1 0 -0.960679 -0.025528 1.831936 8 1 0 1.029946 0.041943 3.225231 9 1 0 3.267236 0.066030 2.297359 10 1 0 2.604882 -0.092932 0.616774 11 6 0 1.064730 1.914995 -0.163637 12 1 0 1.224662 1.937508 -1.222606 13 1 0 0.067646 1.959541 0.208973 14 6 0 2.108368 1.934288 0.697071 15 1 0 1.932034 1.987969 1.745339 16 1 0 3.115861 1.981558 0.335538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331784 0.000000 3 C 2.435409 1.441979 0.000000 4 C 2.884637 2.435781 1.330998 0.000000 5 H 1.072973 2.101905 3.414864 3.955708 0.000000 6 H 1.067634 2.106157 2.707986 2.634079 1.814680 7 H 2.084591 1.074898 2.159442 3.370643 2.424214 8 H 3.368115 2.158020 1.075008 2.083203 4.250934 9 H 3.956194 3.415444 2.100997 1.073111 5.025987 10 H 2.634079 2.709940 2.107880 1.067340 3.659327 11 C 2.194401 2.698834 3.040493 2.967630 2.708967 12 H 2.595076 3.469628 3.920831 3.671135 2.877806 13 H 1.990216 2.310498 3.006031 3.380304 2.267955 14 C 2.925846 2.974526 2.630397 2.184200 3.736848 15 H 3.259665 2.847692 2.204703 2.048044 4.117395 16 H 3.681472 3.861291 3.346316 2.490040 4.507451 6 7 8 9 10 6 H 0.000000 7 H 3.048303 0.000000 8 H 3.764867 2.430723 0.000000 9 H 3.660219 4.254441 2.422188 0.000000 10 H 2.010507 3.767543 3.050027 1.813381 0.000000 11 C 2.087906 3.442416 3.872204 3.784998 2.648184 12 H 2.201754 4.237859 4.838836 4.479363 3.067737 13 H 2.395734 2.762600 3.701488 4.264284 3.288846 14 C 2.670533 3.814164 3.336998 2.719243 2.088682 15 H 3.265494 3.525543 2.605927 2.404442 2.461003 16 H 3.147089 4.783908 4.057521 2.746071 2.154925 11 12 13 14 15 11 C 0.000000 12 H 1.071214 0.000000 13 H 1.065364 1.840812 0.000000 14 C 1.352912 2.113317 2.098434 0.000000 15 H 2.098031 3.051495 2.416024 1.064351 0.000000 16 H 2.112047 2.450793 3.050920 1.071439 1.840931 16 16 H 0.000000 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 0.017010 1.502043 0.512153 2 6 0 0.967330 1.009919 -0.280536 3 6 0 1.349843 -0.380358 -0.269729 4 6 0 0.794636 -1.275623 0.543784 5 1 0 -0.304994 2.522595 0.434312 6 1 0 -0.408494 0.937949 1.312519 7 1 0 1.429607 1.645144 -1.014154 8 1 0 2.045734 -0.706185 -1.021537 9 1 0 1.055840 -2.315284 0.494346 10 1 0 0.108715 -1.004891 1.315426 11 6 0 -1.623433 0.254824 -0.242026 12 1 0 -2.393189 0.542420 0.445188 13 1 0 -1.249664 0.976982 -0.930347 14 6 0 -1.199236 -1.027912 -0.312863 15 1 0 -0.488433 -1.312751 -1.052098 16 1 0 -1.632015 -1.783341 0.311645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3780137 3.9973112 2.4678298 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 232.2324419648 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= 4899809. SCF Done: E(RHF) = -231.556785129 A.U. after 15 cycles Convg = 0.3988D-08 -V/T = 1.9996 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004135937 -0.029396407 -0.004844400 2 6 0.003171742 -0.021549362 0.021414893 3 6 -0.021120947 -0.026588496 0.003317703 4 6 0.008445227 -0.027075494 0.002118516 5 1 -0.000227542 0.000381166 -0.000316373 6 1 -0.004880067 -0.017090036 -0.001406013 7 1 0.000449242 0.001885320 -0.000212356 8 1 0.000176476 -0.001253085 -0.000137115 9 1 0.000247012 0.002179445 0.000047151 10 1 0.002775067 -0.020122169 0.003898306 11 6 0.018368826 0.035070931 0.011665219 12 1 -0.002124019 0.000303413 -0.002111626 13 1 0.006138956 0.029843011 -0.009836264 14 6 -0.016322243 0.038740982 -0.016367692 15 1 0.006945248 0.030674730 -0.009511862 16 1 0.002092957 0.003996050 0.002281913 ------------------------------------------------------------------- Cartesian Forces: Max 0.038740982 RMS 0.014751303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028424252 RMS 0.008491438 Search for a saddle point. Step number 3 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.01374 0.01335 0.01536 0.02277 0.02496 Eigenvalues --- 0.02717 0.02925 0.02991 0.03157 0.04024 Eigenvalues --- 0.04664 0.04795 0.05201 0.06279 0.10598 Eigenvalues --- 0.11579 0.12190 0.12386 0.12502 0.12999 Eigenvalues --- 0.13307 0.14523 0.15641 0.16804 0.17657 Eigenvalues --- 0.21375 0.26455 0.27638 0.38788 0.39118 Eigenvalues --- 0.39831 0.40024 0.40358 0.40409 0.40636 Eigenvalues --- 0.40653 0.40761 0.41481 0.42331 0.57670 Eigenvalues --- 0.73091 0.753301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05222 0.00236 0.00751 0.46750 -0.14236 R6 R7 R8 R9 R10 1 0.11812 0.00253 -0.01619 -0.04943 0.00241 R11 R12 R13 R14 R15 1 -0.16693 0.00174 0.00822 0.49368 -0.05639 R16 R17 R18 R19 R20 1 -0.10316 -0.11677 0.00550 0.00274 -0.07935 R21 R22 A1 A2 A3 1 0.00558 0.00391 -0.00061 -0.00240 0.01744 A4 A5 A6 A7 A8 1 0.09095 -0.01620 -0.06409 0.08838 -0.06156 A9 A10 A11 A12 A13 1 -0.01302 -0.00160 -0.01007 0.02029 -0.00256 A14 A15 A16 A17 A18 1 0.01817 0.00231 0.01560 0.01562 -0.01202 D1 D2 D3 D4 D5 1 -0.10922 0.04993 -0.30137 -0.14223 0.03031 D6 D7 D8 D9 D10 1 0.18220 -0.12739 0.02451 0.11170 0.29277 D11 D12 D13 D14 D15 1 -0.04092 0.14015 0.22400 -0.01738 -0.01060 D16 1 -0.25197 RFO step: Lambda0=3.974731024D-03 Lambda=-3.90678783D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.348 Iteration 1 RMS(Cart)= 0.03155433 RMS(Int)= 0.00069013 Iteration 2 RMS(Cart)= 0.00079558 RMS(Int)= 0.00015326 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00015326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51671 0.00518 0.00000 0.01016 0.01014 2.52685 R2 2.02763 0.00039 0.00000 0.00017 0.00017 2.02779 R3 2.01754 -0.00422 0.00000 -0.00270 -0.00272 2.01482 R4 4.14682 0.02784 0.00000 -0.00047 -0.00056 4.14626 R5 3.76096 0.00718 0.00000 0.11060 0.11052 3.87148 R6 2.72495 -0.01103 0.00000 -0.01883 -0.01879 2.70615 R7 2.03126 -0.00044 0.00000 -0.00036 -0.00036 2.03090 R8 4.36621 0.02014 0.00000 0.09728 0.09736 4.46356 R9 2.51522 0.00368 0.00000 0.01019 0.01018 2.52540 R10 2.03147 -0.00025 0.00000 -0.00037 -0.00037 2.03110 R11 4.16628 0.02842 0.00000 0.14046 0.14053 4.30682 R12 2.02789 0.00037 0.00000 0.00015 0.00015 2.02803 R13 2.01698 -0.00465 0.00000 -0.00267 -0.00268 2.01430 R14 4.12754 0.02552 0.00000 -0.00200 -0.00208 4.12546 R15 3.87024 0.00589 0.00000 0.07643 0.07637 3.94661 R16 3.94557 0.01711 0.00000 0.10120 0.10130 4.04687 R17 3.94704 0.01861 0.00000 0.10482 0.10488 4.05192 R18 2.02430 0.00178 0.00000 0.00080 0.00080 2.02510 R19 2.01325 -0.00510 0.00000 -0.00278 -0.00276 2.01048 R20 2.55663 -0.01104 0.00000 0.00104 0.00100 2.55763 R21 2.01133 -0.00412 0.00000 -0.00257 -0.00255 2.00878 R22 2.02473 0.00137 0.00000 0.00071 0.00071 2.02544 A1 2.12050 -0.00019 0.00000 -0.00215 -0.00242 2.11808 A2 2.13573 0.00064 0.00000 0.00223 0.00196 2.13769 A3 2.02342 -0.00047 0.00000 -0.00346 -0.00372 2.01970 A4 2.14254 -0.00701 0.00000 -0.00670 -0.00686 2.13569 A5 2.08833 0.00345 0.00000 -0.00164 -0.00185 2.08648 A6 2.04970 0.00340 0.00000 0.00587 0.00565 2.05535 A7 2.14413 -0.00669 0.00000 -0.00651 -0.00662 2.13751 A8 2.04733 0.00331 0.00000 0.00573 0.00555 2.05288 A9 2.08703 0.00326 0.00000 -0.00210 -0.00227 2.08476 A10 2.11995 0.00077 0.00000 -0.00188 -0.00221 2.11774 A11 2.14044 -0.00137 0.00000 0.00255 0.00220 2.14264 A12 2.02136 0.00058 0.00000 -0.00309 -0.00343 2.01793 A13 2.07671 -0.00081 0.00000 -0.00927 -0.00950 2.06720 A14 2.10999 0.00407 0.00000 0.00301 0.00278 2.11277 A15 2.09308 -0.00362 0.00000 0.00297 0.00265 2.09573 A16 2.09381 -0.00487 0.00000 0.00046 0.00012 2.09393 A17 2.10752 0.00519 0.00000 0.00374 0.00347 2.11099 A18 2.07818 -0.00051 0.00000 -0.00780 -0.00807 2.07011 D1 -3.05700 0.00147 0.00000 0.02202 0.02198 -3.03502 D2 0.00489 -0.00081 0.00000 -0.01525 -0.01518 -0.01029 D3 0.17863 0.00181 0.00000 0.06700 0.06685 0.24547 D4 -3.04267 -0.00047 0.00000 0.02972 0.02969 -3.01298 D5 -0.01451 -0.00052 0.00000 -0.00354 -0.00355 -0.01807 D6 3.02249 -0.00157 0.00000 -0.03567 -0.03571 2.98679 D7 -3.07806 0.00170 0.00000 0.03327 0.03329 -3.04478 D8 -0.04106 0.00065 0.00000 0.00114 0.00113 -0.03992 D9 3.07925 -0.00240 0.00000 -0.02385 -0.02381 3.05543 D10 -0.12216 -0.00258 0.00000 -0.07471 -0.07459 -0.19675 D11 0.04452 -0.00131 0.00000 0.00854 0.00847 0.05299 D12 3.12630 -0.00149 0.00000 -0.04232 -0.04231 3.08399 D13 3.05854 -0.00153 0.00000 -0.04286 -0.04282 3.01571 D14 0.00984 0.00101 0.00000 0.00305 0.00304 0.01288 D15 0.00647 0.00332 0.00000 0.00080 0.00081 0.00728 D16 -3.04223 0.00586 0.00000 0.04670 0.04668 -2.99556 Item Value Threshold Converged? Maximum Force 0.028424 0.000450 NO RMS Force 0.008491 0.000300 NO Maximum Displacement 0.101811 0.001800 NO RMS Displacement 0.031700 0.001200 NO Predicted change in Energy=-1.125893D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056936 -0.026396 0.001115 2 6 0 -0.007869 -0.079143 1.335651 3 6 0 1.161870 -0.056711 2.161442 4 6 0 2.397116 -0.001967 1.654394 5 1 0 -0.829549 0.053257 -0.598268 6 1 0 0.965141 -0.184014 -0.534696 7 1 0 -0.965027 -0.031660 1.822051 8 1 0 1.021136 0.044391 3.222192 9 1 0 3.257290 0.092856 2.289093 10 1 0 2.602413 -0.146808 0.618507 11 6 0 1.058543 1.920099 -0.147327 12 1 0 1.199281 1.937649 -1.209538 13 1 0 0.069422 2.008954 0.234287 14 6 0 2.115806 1.939938 0.697424 15 1 0 1.957587 2.037747 1.744026 16 1 0 3.119286 1.985534 0.323613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337149 0.000000 3 C 2.426687 1.432034 0.000000 4 C 2.865374 2.427242 1.336386 0.000000 5 H 1.073061 2.105405 3.404973 3.935594 0.000000 6 H 1.066195 2.110911 2.706301 2.622176 1.811422 7 H 2.088120 1.074705 2.153950 3.366451 2.425595 8 H 3.363038 2.152474 1.074810 2.086494 4.245118 9 H 3.935902 3.405862 2.104626 1.073189 5.004066 10 H 2.622046 2.707849 2.112802 1.065921 3.646769 11 C 2.194105 2.708030 3.041195 2.955049 2.693202 12 H 2.574511 3.464484 3.916935 3.660468 2.835618 13 H 2.048701 2.362017 3.028917 3.388018 2.307822 14 C 2.930915 2.999002 2.653291 2.183100 3.730080 15 H 3.303165 2.917363 2.279069 2.088457 4.146404 16 H 3.678295 3.881521 3.373405 2.498533 4.491865 6 7 8 9 10 6 H 0.000000 7 H 3.050085 0.000000 8 H 3.764241 2.431259 0.000000 9 H 3.647518 4.249893 2.423511 0.000000 10 H 2.002978 3.766750 3.052240 1.810293 0.000000 11 C 2.141512 3.432587 3.856596 3.756254 2.691122 12 H 2.238680 4.213424 4.822488 4.458597 3.107328 13 H 2.490533 2.784813 3.700383 4.249254 3.348280 14 C 2.711701 3.826685 3.341534 2.692232 2.144184 15 H 3.333728 3.581927 2.652429 2.401859 2.540644 16 H 3.175527 4.795414 4.070875 2.732103 2.213820 11 12 13 14 15 11 C 0.000000 12 H 1.071638 0.000000 13 H 1.063902 1.834748 0.000000 14 C 1.353440 2.115781 2.099273 0.000000 15 H 2.097459 3.050998 2.417707 1.063003 0.000000 16 H 2.114882 2.457492 3.051262 1.071814 1.835714 16 16 H 0.000000 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 0.260881 1.472370 0.514102 2 6 0 1.129222 0.840079 -0.282241 3 6 0 1.279273 -0.584054 -0.275080 4 6 0 0.576953 -1.375388 0.541292 5 1 0 0.091615 2.528537 0.428543 6 1 0 -0.207913 0.994352 1.343863 7 1 0 1.663621 1.396012 -1.030805 8 1 0 1.889049 -1.024745 -1.042663 9 1 0 0.645935 -2.444486 0.477997 10 1 0 -0.003802 -0.998183 1.351618 11 6 0 -1.558322 0.509598 -0.245943 12 1 0 -2.256898 0.939516 0.443672 13 1 0 -1.109078 1.143029 -0.973152 14 6 0 -1.362622 -0.828594 -0.298343 15 1 0 -0.753993 -1.246773 -1.062982 16 1 0 -1.910854 -1.491331 0.341193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3961843 3.9590171 2.4667771 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.8877397788 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= 4899809. SCF Done: E(RHF) = -231.568051605 A.U. after 14 cycles Convg = 0.9339D-08 -V/T = 1.9999 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004093081 -0.024583378 -0.003943524 2 6 0.002052431 -0.018028023 0.016100561 3 6 -0.016027665 -0.022018147 0.002908321 4 6 0.006825446 -0.022078603 0.002639633 5 1 -0.000260708 0.000075573 -0.000214300 6 1 -0.003095286 -0.014508262 -0.001584716 7 1 0.000342465 0.001518701 -0.000107715 8 1 0.000111969 -0.001342945 -0.000012220 9 1 0.000138938 0.001438648 0.000117990 10 1 0.002364886 -0.016912459 0.002398333 11 6 0.013713847 0.028933281 0.008540074 12 1 -0.001674269 0.000352072 -0.001547165 13 1 0.004207036 0.026191353 -0.007851869 14 6 -0.012098675 0.031425508 -0.012548985 15 1 0.005861462 0.026847297 -0.006648158 16 1 0.001631203 0.002689385 0.001753741 ------------------------------------------------------------------- Cartesian Forces: Max 0.031425508 RMS 0.012089257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023055393 RMS 0.006742331 Search for a saddle point. Step number 4 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.01354 0.01335 0.01535 0.02276 0.02431 Eigenvalues --- 0.02700 0.02907 0.03018 0.03195 0.04038 Eigenvalues --- 0.04633 0.04790 0.05211 0.06281 0.10582 Eigenvalues --- 0.11569 0.12107 0.12357 0.12500 0.12988 Eigenvalues --- 0.13238 0.14501 0.15611 0.16765 0.17632 Eigenvalues --- 0.21373 0.26445 0.27606 0.38770 0.39115 Eigenvalues --- 0.39812 0.40018 0.40308 0.40333 0.40596 Eigenvalues --- 0.40640 0.40742 0.41469 0.42292 0.57669 Eigenvalues --- 0.73085 0.753101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05385 0.00218 0.00650 0.47297 -0.13641 R6 R7 R8 R9 R10 1 0.11910 0.00260 -0.02634 -0.05110 0.00243 R11 R12 R13 R14 R15 1 -0.17172 0.00168 0.00712 0.49203 -0.06306 R16 R17 R18 R19 R20 1 -0.09870 -0.10815 0.00516 0.00221 -0.08046 R21 R22 A1 A2 A3 1 0.00438 0.00361 0.00139 0.00151 0.01879 A4 A5 A6 A7 A8 1 0.09290 -0.01476 -0.06276 0.09069 -0.06059 A9 A10 A11 A12 A13 1 -0.01222 -0.00044 -0.00397 0.02031 -0.00132 A14 A15 A16 A17 A18 1 0.02074 0.00752 0.01938 0.01812 -0.00866 D1 D2 D3 D4 D5 1 -0.10411 0.04931 -0.29982 -0.14640 0.02592 D6 D7 D8 D9 D10 1 0.17573 -0.12773 0.02209 0.10810 0.28926 D11 D12 D13 D14 D15 1 -0.04091 0.14025 0.22531 -0.01808 -0.01323 D16 1 -0.25662 RFO step: Lambda0=2.371090567D-03 Lambda=-3.10119873D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.02907762 RMS(Int)= 0.00057975 Iteration 2 RMS(Cart)= 0.00065670 RMS(Int)= 0.00013983 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00013983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52685 0.00394 0.00000 0.00932 0.00930 2.53614 R2 2.02779 0.00034 0.00000 0.00029 0.00029 2.02808 R3 2.01482 -0.00253 0.00000 -0.00091 -0.00093 2.01388 R4 4.14626 0.02148 0.00000 0.00657 0.00647 4.15273 R5 3.87148 0.00782 0.00000 0.11512 0.11503 3.98651 R6 2.70615 -0.00735 0.00000 -0.01434 -0.01429 2.69186 R7 2.03090 -0.00029 0.00000 -0.00017 -0.00017 2.03073 R8 4.46356 0.01717 0.00000 0.10752 0.10761 4.57118 R9 2.52540 0.00292 0.00000 0.00950 0.00949 2.53489 R10 2.03110 -0.00015 0.00000 -0.00021 -0.00021 2.03088 R11 4.30682 0.02306 0.00000 0.14196 0.14204 4.44886 R12 2.02803 0.00031 0.00000 0.00018 0.00018 2.02821 R13 2.01430 -0.00281 0.00000 -0.00071 -0.00074 2.01356 R14 4.12546 0.02036 0.00000 0.00946 0.00936 4.13482 R15 3.94661 0.00645 0.00000 0.08783 0.08774 4.03436 R16 4.04687 0.01424 0.00000 0.09998 0.10009 4.14696 R17 4.05192 0.01526 0.00000 0.10068 0.10077 4.15269 R18 2.02510 0.00132 0.00000 0.00082 0.00082 2.02592 R19 2.01048 -0.00334 0.00000 -0.00140 -0.00137 2.00911 R20 2.55763 -0.00727 0.00000 0.00167 0.00162 2.55925 R21 2.00878 -0.00260 0.00000 -0.00079 -0.00077 2.00802 R22 2.02544 0.00103 0.00000 0.00068 0.00068 2.02611 A1 2.11808 -0.00017 0.00000 -0.00256 -0.00281 2.11527 A2 2.13769 0.00032 0.00000 0.00005 -0.00021 2.13748 A3 2.01970 -0.00023 0.00000 -0.00244 -0.00270 2.01700 A4 2.13569 -0.00441 0.00000 -0.00380 -0.00387 2.13182 A5 2.08648 0.00220 0.00000 -0.00210 -0.00225 2.08422 A6 2.05535 0.00204 0.00000 0.00301 0.00286 2.05821 A7 2.13751 -0.00436 0.00000 -0.00418 -0.00422 2.13329 A8 2.05288 0.00208 0.00000 0.00333 0.00321 2.05610 A9 2.08476 0.00215 0.00000 -0.00210 -0.00222 2.08254 A10 2.11774 0.00051 0.00000 -0.00194 -0.00228 2.11546 A11 2.14264 -0.00114 0.00000 -0.00110 -0.00145 2.14119 A12 2.01793 0.00055 0.00000 -0.00148 -0.00183 2.01611 A13 2.06720 -0.00081 0.00000 -0.00941 -0.00960 2.05760 A14 2.11277 0.00295 0.00000 0.00170 0.00151 2.11429 A15 2.09573 -0.00249 0.00000 0.00317 0.00288 2.09861 A16 2.09393 -0.00317 0.00000 0.00179 0.00151 2.09544 A17 2.11099 0.00370 0.00000 0.00247 0.00227 2.11326 A18 2.07011 -0.00074 0.00000 -0.00906 -0.00926 2.06085 D1 -3.03502 0.00088 0.00000 0.01466 0.01463 -3.02039 D2 -0.01029 -0.00077 0.00000 -0.01482 -0.01476 -0.02505 D3 0.24547 0.00162 0.00000 0.05916 0.05901 0.30448 D4 -3.01298 -0.00003 0.00000 0.02968 0.02962 -2.98336 D5 -0.01807 -0.00011 0.00000 -0.00010 -0.00011 -0.01818 D6 2.98679 -0.00093 0.00000 -0.02526 -0.02526 2.96153 D7 -3.04478 0.00149 0.00000 0.02920 0.02918 -3.01560 D8 -0.03992 0.00067 0.00000 0.00404 0.00403 -0.03589 D9 3.05543 -0.00163 0.00000 -0.01624 -0.01622 3.03921 D10 -0.19675 -0.00246 0.00000 -0.06744 -0.06731 -0.26406 D11 0.05299 -0.00078 0.00000 0.00895 0.00889 0.06188 D12 3.08399 -0.00161 0.00000 -0.04225 -0.04220 3.04179 D13 3.01571 -0.00120 0.00000 -0.04023 -0.04020 2.97551 D14 0.01288 0.00064 0.00000 0.00112 0.00112 0.01400 D15 0.00728 0.00207 0.00000 0.00072 0.00073 0.00800 D16 -2.99556 0.00391 0.00000 0.04207 0.04205 -2.95351 Item Value Threshold Converged? Maximum Force 0.023055 0.000450 NO RMS Force 0.006742 0.000300 NO Maximum Displacement 0.100351 0.001800 NO RMS Displacement 0.029181 0.001200 NO Predicted change in Energy=-9.784272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067212 -0.032118 -0.003303 2 6 0 -0.006808 -0.099075 1.335049 3 6 0 1.153842 -0.073805 2.160499 4 6 0 2.392641 -0.002190 1.650968 5 1 0 -0.816759 0.058661 -0.605083 6 1 0 0.968755 -0.227563 -0.536915 7 1 0 -0.966678 -0.037784 1.814308 8 1 0 1.013187 0.039356 3.219926 9 1 0 3.249933 0.109589 2.286968 10 1 0 2.604563 -0.194210 0.624529 11 6 0 1.051644 1.928171 -0.134821 12 1 0 1.177592 1.937600 -1.199429 13 1 0 0.070067 2.062057 0.251082 14 6 0 2.120178 1.948021 0.697021 15 1 0 1.979709 2.090465 1.740616 16 1 0 3.120304 1.986551 0.312550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342069 0.000000 3 C 2.421682 1.424470 0.000000 4 C 2.853967 2.422095 1.341407 0.000000 5 H 1.073212 2.108320 3.398420 3.923483 0.000000 6 H 1.065701 2.114824 2.708125 2.620129 1.809594 7 H 2.091094 1.074614 2.148895 3.363476 2.425949 8 H 3.359938 2.147630 1.074698 2.089557 4.240256 9 H 3.923664 3.399419 2.107896 1.073285 4.990445 10 H 2.618892 2.707978 2.116197 1.065532 3.644357 11 C 2.197529 2.718560 3.047433 2.951882 2.684613 12 H 2.558017 3.460409 3.916048 3.655666 2.803765 13 H 2.109570 2.418964 3.063062 3.408100 2.352249 14 C 2.937017 3.020223 2.676444 2.188052 3.727031 15 H 3.347276 2.984094 2.354235 2.134890 4.177411 16 H 3.673712 3.895404 3.395137 2.505184 4.478759 6 7 8 9 10 6 H 0.000000 7 H 3.051256 0.000000 8 H 3.766573 2.429316 0.000000 9 H 3.645787 4.245578 2.424536 0.000000 10 H 2.006473 3.767467 3.053377 1.809005 0.000000 11 C 2.194479 3.426034 3.850121 3.742296 2.737274 12 H 2.273867 4.193167 4.812594 4.448729 3.147648 13 H 2.582816 2.815644 3.714139 4.250707 3.413777 14 C 2.753460 3.836721 3.351638 2.680319 2.197507 15 H 3.403297 3.635391 2.707317 2.415748 2.618364 16 H 3.202040 4.801732 4.084647 2.727291 2.262529 11 12 13 14 15 11 C 0.000000 12 H 1.072073 0.000000 13 H 1.063174 1.829230 0.000000 14 C 1.354297 2.117806 2.101147 0.000000 15 H 2.098788 3.051332 2.422034 1.062597 0.000000 16 H 2.117287 2.462237 3.051791 1.072173 1.830609 16 16 H 0.000000 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 0.354563 1.448234 0.516021 2 6 0 1.188214 0.767008 -0.285295 3 6 0 1.249363 -0.656143 -0.281146 4 6 0 0.492917 -1.402296 0.537645 5 1 0 0.240369 2.511412 0.424392 6 1 0 -0.101752 1.008847 1.373012 7 1 0 1.734246 1.292003 -1.047545 8 1 0 1.811530 -1.136045 -1.061298 9 1 0 0.482856 -2.472983 0.463694 10 1 0 -0.014963 -0.995730 1.381518 11 6 0 -1.525181 0.603863 -0.247351 12 1 0 -2.177704 1.092461 0.448943 13 1 0 -1.079484 1.195107 -1.010322 14 6 0 -1.425562 -0.746242 -0.284917 15 1 0 -0.894483 -1.218996 -1.074583 16 1 0 -2.006500 -1.362625 0.372455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4037517 3.9142431 2.4590946 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.3686663502 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= 4899809. SCF Done: E(RHF) = -231.577864717 A.U. after 13 cycles Convg = 0.2011D-08 -V/T = 2.0001 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003814776 -0.020254597 -0.002823166 2 6 0.001098747 -0.014824860 0.011664786 3 6 -0.011497135 -0.017791466 0.002463725 4 6 0.004991655 -0.018043521 0.002830806 5 1 -0.000252142 -0.000108693 -0.000136081 6 1 -0.001877420 -0.011804873 -0.001533546 7 1 0.000255463 0.001186319 -0.000046847 8 1 0.000057405 -0.001328596 0.000061024 9 1 0.000076438 0.000965245 0.000142600 10 1 0.002012590 -0.013626459 0.001465677 11 6 0.010244647 0.023208111 0.005963065 12 1 -0.001218599 0.000371743 -0.001088402 13 1 0.002720751 0.022343058 -0.006059628 14 6 -0.008801723 0.025053959 -0.009505157 15 1 0.004790125 0.022925090 -0.004647163 16 1 0.001213973 0.001729540 0.001248308 ------------------------------------------------------------------- Cartesian Forces: Max 0.025053959 RMS 0.009726932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018535992 RMS 0.005321878 Search for a saddle point. Step number 5 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.01168 0.01335 0.01534 0.02275 0.02289 Eigenvalues --- 0.02690 0.02882 0.03027 0.03219 0.04031 Eigenvalues --- 0.04555 0.04782 0.05196 0.06275 0.10556 Eigenvalues --- 0.11554 0.12002 0.12323 0.12497 0.12977 Eigenvalues --- 0.13172 0.14463 0.15579 0.16719 0.17604 Eigenvalues --- 0.21369 0.26432 0.27579 0.38750 0.39110 Eigenvalues --- 0.39787 0.40000 0.40191 0.40291 0.40575 Eigenvalues --- 0.40625 0.40730 0.41452 0.42252 0.57661 Eigenvalues --- 0.73078 0.752931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05419 0.00211 0.00620 0.48098 -0.11704 R6 R7 R8 R9 R10 1 0.11980 0.00273 -0.02052 -0.05128 0.00251 R11 R12 R13 R14 R15 1 -0.16796 0.00159 0.00688 0.49861 -0.05102 R16 R17 R18 R19 R20 1 -0.08368 -0.09182 0.00508 0.00176 -0.08114 R21 R22 A1 A2 A3 1 0.00412 0.00341 0.00308 0.00429 0.02094 A4 A5 A6 A7 A8 1 0.09536 -0.01352 -0.06244 0.09324 -0.06015 A9 A10 A11 A12 A13 1 -0.01139 0.00116 -0.00147 0.02255 -0.00162 A14 A15 A16 A17 A18 1 0.02325 0.01344 0.02415 0.02106 -0.00787 D1 D2 D3 D4 D5 1 -0.10513 0.04732 -0.29849 -0.14605 0.02584 D6 D7 D8 D9 D10 1 0.17892 -0.12811 0.02497 0.11261 0.28575 D11 D12 D13 D14 D15 1 -0.03855 0.13459 0.22462 -0.01895 -0.01377 D16 1 -0.25734 RFO step: Lambda0=2.324408255D-03 Lambda=-2.44045624D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.02957704 RMS(Int)= 0.00066622 Iteration 2 RMS(Cart)= 0.00072430 RMS(Int)= 0.00016300 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00016300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53614 0.00266 0.00000 0.00968 0.00966 2.54580 R2 2.02808 0.00027 0.00000 0.00025 0.00025 2.02833 R3 2.01388 -0.00139 0.00000 0.00017 0.00013 2.01401 R4 4.15273 0.01660 0.00000 -0.00686 -0.00700 4.14573 R5 3.98651 0.00749 0.00000 0.11409 0.11395 4.10046 R6 2.69186 -0.00461 0.00000 -0.01423 -0.01417 2.67769 R7 2.03073 -0.00018 0.00000 -0.00016 -0.00016 2.03057 R8 4.57118 0.01438 0.00000 0.11002 0.11013 4.68131 R9 2.53489 0.00191 0.00000 0.00970 0.00968 2.54457 R10 2.03088 -0.00009 0.00000 -0.00021 -0.00021 2.03068 R11 4.44886 0.01854 0.00000 0.14432 0.14443 4.59329 R12 2.02821 0.00025 0.00000 0.00018 0.00018 2.02839 R13 2.01356 -0.00159 0.00000 0.00028 0.00025 2.01382 R14 4.13482 0.01606 0.00000 -0.00357 -0.00369 4.13113 R15 4.03436 0.00636 0.00000 0.09067 0.09056 4.12492 R16 4.14696 0.01140 0.00000 0.09221 0.09237 4.23933 R17 4.15269 0.01206 0.00000 0.09201 0.09212 4.24480 R18 2.02592 0.00094 0.00000 0.00050 0.00050 2.02643 R19 2.00911 -0.00201 0.00000 -0.00009 -0.00005 2.00905 R20 2.55925 -0.00469 0.00000 0.00500 0.00494 2.56419 R21 2.00802 -0.00156 0.00000 0.00023 0.00026 2.00828 R22 2.02611 0.00075 0.00000 0.00045 0.00045 2.02657 A1 2.11527 -0.00015 0.00000 -0.00276 -0.00306 2.11221 A2 2.13748 0.00011 0.00000 -0.00165 -0.00195 2.13553 A3 2.01700 -0.00009 0.00000 -0.00265 -0.00296 2.01403 A4 2.13182 -0.00272 0.00000 -0.00530 -0.00535 2.12647 A5 2.08422 0.00139 0.00000 -0.00169 -0.00184 2.08238 A6 2.05821 0.00118 0.00000 0.00337 0.00322 2.06143 A7 2.13329 -0.00277 0.00000 -0.00583 -0.00586 2.12744 A8 2.05610 0.00126 0.00000 0.00372 0.00359 2.05968 A9 2.08254 0.00141 0.00000 -0.00149 -0.00162 2.08092 A10 2.11546 0.00029 0.00000 -0.00214 -0.00251 2.11295 A11 2.14119 -0.00087 0.00000 -0.00266 -0.00302 2.13817 A12 2.01611 0.00044 0.00000 -0.00198 -0.00235 2.01376 A13 2.05760 -0.00064 0.00000 -0.00803 -0.00828 2.04932 A14 2.11429 0.00206 0.00000 -0.00061 -0.00085 2.11344 A15 2.09861 -0.00174 0.00000 0.00198 0.00161 2.10022 A16 2.09544 -0.00204 0.00000 0.00123 0.00088 2.09632 A17 2.11326 0.00255 0.00000 0.00000 -0.00024 2.11302 A18 2.06085 -0.00068 0.00000 -0.00805 -0.00829 2.05256 D1 -3.02039 0.00046 0.00000 0.01403 0.01400 -3.00638 D2 -0.02505 -0.00068 0.00000 -0.01506 -0.01498 -0.04003 D3 0.30448 0.00134 0.00000 0.06202 0.06181 0.36630 D4 -2.98336 0.00020 0.00000 0.03294 0.03283 -2.95053 D5 -0.01818 0.00010 0.00000 0.00035 0.00032 -0.01786 D6 2.96153 -0.00047 0.00000 -0.02546 -0.02545 2.93608 D7 -3.01560 0.00120 0.00000 0.02941 0.02937 -2.98623 D8 -0.03589 0.00063 0.00000 0.00360 0.00359 -0.03230 D9 3.03921 -0.00109 0.00000 -0.01685 -0.01683 3.02239 D10 -0.26406 -0.00211 0.00000 -0.06924 -0.06907 -0.33313 D11 0.06188 -0.00049 0.00000 0.00888 0.00880 0.07067 D12 3.04179 -0.00152 0.00000 -0.04351 -0.04345 2.99834 D13 2.97551 -0.00091 0.00000 -0.04539 -0.04534 2.93018 D14 0.01400 0.00032 0.00000 0.00007 0.00006 0.01406 D15 0.00800 0.00133 0.00000 0.00074 0.00075 0.00875 D16 -2.95351 0.00255 0.00000 0.04619 0.04615 -2.90736 Item Value Threshold Converged? Maximum Force 0.018536 0.000450 NO RMS Force 0.005322 0.000300 NO Maximum Displacement 0.104513 0.001800 NO RMS Displacement 0.029668 0.001200 NO Predicted change in Energy=-7.549804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079520 -0.035425 -0.007910 2 6 0 -0.005424 -0.117912 1.334055 3 6 0 1.146296 -0.090296 2.159028 4 6 0 2.387611 -0.000548 1.644997 5 1 0 -0.801347 0.066409 -0.612699 6 1 0 0.973502 -0.270500 -0.538379 7 1 0 -0.968010 -0.043624 1.805780 8 1 0 1.006284 0.034245 3.217153 9 1 0 3.242490 0.128540 2.281126 10 1 0 2.605730 -0.239816 0.629705 11 6 0 1.042567 1.932506 -0.120462 12 1 0 1.156662 1.932368 -1.186714 13 1 0 0.070172 2.116840 0.267799 14 6 0 2.123228 1.952881 0.699883 15 1 0 2.001116 2.145771 1.737807 16 1 0 3.118984 1.982285 0.302799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347178 0.000000 3 C 2.415915 1.416970 0.000000 4 C 2.839120 2.416004 1.346531 0.000000 5 H 1.073344 2.111236 3.391216 3.907830 0.000000 6 H 1.065768 2.118393 2.708937 2.615284 1.808071 7 H 2.094483 1.074530 2.144121 3.359747 2.426711 8 H 3.356304 2.143073 1.074589 2.093071 4.235130 9 H 3.907806 3.392142 2.111119 1.073378 4.972997 10 H 2.613439 2.707231 2.119230 1.065666 3.639439 11 C 2.193828 2.723623 3.049355 2.943244 2.669201 12 H 2.534171 3.450851 3.909638 3.642800 2.764977 13 H 2.169872 2.477243 3.099394 3.427905 2.395640 14 C 2.937868 3.036695 2.694081 2.186098 3.719514 15 H 3.390822 3.051799 2.430666 2.182813 4.207425 16 H 3.661425 3.903363 3.410671 2.503603 4.458444 6 7 8 9 10 6 H 0.000000 7 H 3.052216 0.000000 8 H 3.768018 2.428142 0.000000 9 H 3.641036 4.240743 2.426036 0.000000 10 H 2.007369 3.767395 3.054214 1.807855 0.000000 11 C 2.243359 3.414370 3.839842 3.723114 2.779426 12 H 2.303586 4.168189 4.797867 4.430619 3.180811 13 H 2.676811 2.847949 3.729906 4.250932 3.480497 14 C 2.792594 3.842498 3.356393 2.661070 2.246253 15 H 3.474964 3.689685 2.763457 2.430108 2.698976 16 H 3.222687 4.802789 4.092898 2.713927 2.303916 11 12 13 14 15 11 C 0.000000 12 H 1.072339 0.000000 13 H 1.063145 1.824856 0.000000 14 C 1.356911 2.119886 2.104428 0.000000 15 H 2.101776 3.051470 2.426995 1.062735 0.000000 16 H 2.119702 2.464113 3.051981 1.072414 1.826364 16 16 H 0.000000 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 0.413647 1.425515 0.517838 2 6 0 1.226696 0.715500 -0.288215 3 6 0 1.229268 -0.701466 -0.286747 4 6 0 0.434199 -1.413483 0.534254 5 1 0 0.332022 2.491372 0.421123 6 1 0 -0.016493 1.012441 1.401134 7 1 0 1.772795 1.221995 -1.062717 8 1 0 1.752438 -1.206012 -1.078244 9 1 0 0.366115 -2.481422 0.450511 10 1 0 -0.006982 -0.994889 1.409343 11 6 0 -1.496189 0.665657 -0.248988 12 1 0 -2.109086 1.193323 0.455169 13 1 0 -1.075114 1.226320 -1.048131 14 6 0 -1.464753 -0.690689 -0.272328 15 1 0 -1.010996 -1.199507 -1.087567 16 1 0 -2.061908 -1.269817 0.404494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4160224 3.8832806 2.4583435 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.0250479154 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= 4899809. SCF Done: E(RHF) = -231.585440903 A.U. after 12 cycles Convg = 0.9417D-08 -V/T = 2.0004 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003145982 -0.015269977 -0.002872852 2 6 0.000705006 -0.011988551 0.009250057 3 6 -0.009057825 -0.014145625 0.002161187 4 6 0.004485863 -0.013286929 0.002252165 5 1 -0.000289358 -0.000389844 -0.000089850 6 1 -0.001046713 -0.009418285 -0.001420645 7 1 0.000188992 0.000820150 0.000024175 8 1 -0.000008835 -0.001389746 0.000123165 9 1 0.000052131 0.000330016 0.000222693 10 1 0.001717011 -0.010774445 0.000832333 11 6 0.006602753 0.017151951 0.003636334 12 1 -0.000863833 0.000652912 -0.000807138 13 1 0.001704131 0.018835234 -0.004662468 14 6 -0.005855027 0.018276668 -0.006327527 15 1 0.003890055 0.019439036 -0.003183647 16 1 0.000921631 0.001157435 0.000862017 ------------------------------------------------------------------- Cartesian Forces: Max 0.019439036 RMS 0.007542852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014391237 RMS 0.004080057 Search for a saddle point. Step number 6 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.01246 0.01327 0.01533 0.02145 0.02273 Eigenvalues --- 0.02683 0.02879 0.03043 0.03304 0.04050 Eigenvalues --- 0.04528 0.04777 0.05215 0.06284 0.10512 Eigenvalues --- 0.11533 0.11859 0.12278 0.12495 0.12964 Eigenvalues --- 0.13106 0.14433 0.15541 0.16660 0.17568 Eigenvalues --- 0.21364 0.26416 0.27552 0.38737 0.39101 Eigenvalues --- 0.39750 0.39920 0.40088 0.40235 0.40565 Eigenvalues --- 0.40611 0.40721 0.41445 0.42254 0.57651 Eigenvalues --- 0.73052 0.752741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05622 0.00183 0.00505 0.48036 -0.11696 R6 R7 R8 R9 R10 1 0.11980 0.00262 -0.04532 -0.05373 0.00234 R11 R12 R13 R14 R15 1 -0.18150 0.00145 0.00563 0.49179 -0.06443 R16 R17 R18 R19 R20 1 -0.07952 -0.08522 0.00466 0.00123 -0.08292 R21 R22 A1 A2 A3 1 0.00318 0.00316 0.00664 0.00825 0.02228 A4 A5 A6 A7 A8 1 0.09177 -0.01092 -0.05860 0.08952 -0.05649 A9 A10 A11 A12 A13 1 -0.00879 0.00432 0.00390 0.02291 0.00094 A14 A15 A16 A17 A18 1 0.02695 0.01784 0.02710 0.02519 -0.00420 D1 D2 D3 D4 D5 1 -0.09627 0.04733 -0.29686 -0.15326 0.02049 D6 D7 D8 D9 D10 1 0.16755 -0.12582 0.02124 0.10371 0.28614 D11 D12 D13 D14 D15 1 -0.04030 0.14214 0.23169 -0.01889 -0.01426 D16 1 -0.26484 RFO step: Lambda0=7.073839864D-04 Lambda=-1.81252654D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.02777106 RMS(Int)= 0.00046003 Iteration 2 RMS(Cart)= 0.00047354 RMS(Int)= 0.00013851 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00013851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54580 0.00260 0.00000 0.00777 0.00775 2.55355 R2 2.02833 0.00025 0.00000 0.00055 0.00055 2.02887 R3 2.01401 -0.00056 0.00000 0.00189 0.00186 2.01587 R4 4.14573 0.01182 0.00000 0.02211 0.02200 4.16773 R5 4.10046 0.00684 0.00000 0.11467 0.11457 4.21504 R6 2.67769 -0.00273 0.00000 -0.00593 -0.00588 2.67181 R7 2.03057 -0.00010 0.00000 0.00017 0.00017 2.03074 R8 4.68131 0.01206 0.00000 0.13224 0.13234 4.81365 R9 2.54457 0.00230 0.00000 0.00824 0.00821 2.55279 R10 2.03068 -0.00004 0.00000 0.00013 0.00013 2.03081 R11 4.59329 0.01439 0.00000 0.14657 0.14668 4.73997 R12 2.02839 0.00021 0.00000 0.00034 0.00034 2.02873 R13 2.01382 -0.00066 0.00000 0.00208 0.00203 2.01585 R14 4.13113 0.01207 0.00000 0.03093 0.03081 4.16194 R15 4.12492 0.00600 0.00000 0.10540 0.10528 4.23019 R16 4.23933 0.00870 0.00000 0.08418 0.08426 4.32360 R17 4.24480 0.00901 0.00000 0.08182 0.08197 4.32677 R18 2.02643 0.00071 0.00000 0.00096 0.00096 2.02738 R19 2.00905 -0.00117 0.00000 0.00085 0.00087 2.00992 R20 2.56419 -0.00220 0.00000 0.00249 0.00243 2.56662 R21 2.00828 -0.00085 0.00000 0.00161 0.00164 2.00992 R22 2.02657 0.00057 0.00000 0.00065 0.00065 2.02722 A1 2.11221 -0.00021 0.00000 -0.00401 -0.00428 2.10793 A2 2.13553 -0.00002 0.00000 -0.00345 -0.00371 2.13183 A3 2.01403 -0.00001 0.00000 -0.00073 -0.00100 2.01304 A4 2.12647 -0.00090 0.00000 0.00461 0.00467 2.13113 A5 2.08238 0.00056 0.00000 -0.00328 -0.00333 2.07905 A6 2.06143 0.00025 0.00000 -0.00304 -0.00308 2.05835 A7 2.12744 -0.00104 0.00000 0.00396 0.00401 2.13145 A8 2.05968 0.00036 0.00000 -0.00230 -0.00233 2.05736 A9 2.08092 0.00061 0.00000 -0.00305 -0.00309 2.07783 A10 2.11295 0.00003 0.00000 -0.00336 -0.00373 2.10922 A11 2.13817 -0.00064 0.00000 -0.00630 -0.00666 2.13151 A12 2.01376 0.00033 0.00000 0.00062 0.00023 2.01399 A13 2.04932 -0.00050 0.00000 -0.00860 -0.00878 2.04054 A14 2.11344 0.00140 0.00000 -0.00124 -0.00140 2.11204 A15 2.10022 -0.00121 0.00000 0.00270 0.00243 2.10266 A16 2.09632 -0.00119 0.00000 0.00353 0.00327 2.09960 A17 2.11302 0.00165 0.00000 -0.00093 -0.00107 2.11195 A18 2.05256 -0.00068 0.00000 -0.00949 -0.00963 2.04292 D1 -3.00638 -0.00006 0.00000 -0.00116 -0.00116 -3.00754 D2 -0.04003 -0.00065 0.00000 -0.01296 -0.01290 -0.05293 D3 0.36630 0.00119 0.00000 0.04254 0.04241 0.40871 D4 -2.95053 0.00060 0.00000 0.03074 0.03067 -2.91986 D5 -0.01786 0.00034 0.00000 0.00659 0.00662 -0.01124 D6 2.93608 0.00005 0.00000 -0.00226 -0.00219 2.93388 D7 -2.98623 0.00089 0.00000 0.01829 0.01826 -2.96797 D8 -0.03230 0.00060 0.00000 0.00944 0.00945 -0.02285 D9 3.02239 -0.00040 0.00000 -0.00015 -0.00017 3.02222 D10 -0.33313 -0.00200 0.00000 -0.05223 -0.05204 -0.38517 D11 0.07067 -0.00008 0.00000 0.00871 0.00865 0.07932 D12 2.99834 -0.00168 0.00000 -0.04336 -0.04323 2.95511 D13 2.93018 -0.00116 0.00000 -0.03960 -0.03957 2.89060 D14 0.01406 0.00009 0.00000 -0.00239 -0.00238 0.01168 D15 0.00875 0.00051 0.00000 -0.00015 -0.00017 0.00858 D16 -2.90736 0.00176 0.00000 0.03706 0.03702 -2.87034 Item Value Threshold Converged? Maximum Force 0.014391 0.000450 NO RMS Force 0.004080 0.000300 NO Maximum Displacement 0.111787 0.001800 NO RMS Displacement 0.027860 0.001200 NO Predicted change in Energy=-6.688569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078528 -0.037724 -0.011991 2 6 0 -0.002465 -0.133327 1.333465 3 6 0 1.145113 -0.108763 2.158970 4 6 0 2.392566 -0.001063 1.651890 5 1 0 -0.807404 0.064528 -0.609786 6 1 0 0.962738 -0.301080 -0.547508 7 1 0 -0.964436 -0.056487 1.806242 8 1 0 1.000282 0.007189 3.217491 9 1 0 3.240499 0.125156 2.298112 10 1 0 2.620730 -0.269293 0.644948 11 6 0 1.037719 1.945305 -0.119906 12 1 0 1.148955 1.933941 -1.186908 13 1 0 0.071836 2.175995 0.261028 14 6 0 2.122914 1.964965 0.696592 15 1 0 2.014652 2.204040 1.727308 16 1 0 3.117154 1.980343 0.294019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351278 0.000000 3 C 2.419860 1.413859 0.000000 4 C 2.850371 2.419723 1.350877 0.000000 5 H 1.073634 2.112652 3.392398 3.919092 0.000000 6 H 1.066753 2.120806 2.719425 2.640411 1.808576 7 H 2.096210 1.074621 2.139473 3.361005 2.424149 8 H 3.358750 2.138879 1.074657 2.095144 4.233092 9 H 3.919332 3.393254 2.112989 1.073557 4.984482 10 H 2.635903 2.715455 2.120255 1.066742 3.665773 11 C 2.205469 2.741346 3.069854 2.960273 2.679885 12 H 2.532529 3.457115 3.920147 3.653707 2.766788 13 H 2.230501 2.547275 3.158200 3.472731 2.447381 14 C 2.948282 3.053797 2.719374 2.202402 3.728947 15 H 3.435002 3.112420 2.508284 2.238523 4.243056 16 H 3.660530 3.908973 3.425107 2.508946 4.459749 6 7 8 9 10 6 H 0.000000 7 H 3.051878 0.000000 8 H 3.777785 2.419875 0.000000 9 H 3.669799 4.237500 2.424406 0.000000 10 H 2.042523 3.774560 3.052912 1.809048 0.000000 11 C 2.287949 3.424302 3.859522 3.743259 2.827608 12 H 2.332130 4.169793 4.809699 4.448777 3.221188 13 H 2.753786 2.906118 3.782381 4.289065 3.552983 14 C 2.833506 3.853482 3.383508 2.683051 2.289628 15 H 3.543577 3.740478 2.841786 2.479975 2.766985 16 H 3.248780 4.805712 4.113535 2.733738 2.330332 11 12 13 14 15 11 C 0.000000 12 H 1.072845 0.000000 13 H 1.063606 1.820795 0.000000 14 C 1.358198 2.120643 2.107409 0.000000 15 H 2.105598 3.052055 2.434194 1.063604 0.000000 16 H 2.120521 2.463555 3.051774 1.072760 1.822050 16 16 H 0.000000 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 0.385015 1.438047 0.515977 2 6 0 1.215866 0.742438 -0.291343 3 6 0 1.255628 -0.670862 -0.290409 4 6 0 0.474698 -1.410893 0.526519 5 1 0 0.282585 2.501855 0.413452 6 1 0 -0.002972 1.027137 1.420731 7 1 0 1.739538 1.260276 -1.073917 8 1 0 1.789876 -1.159051 -1.084850 9 1 0 0.440695 -2.480069 0.435797 10 1 0 0.057204 -1.014496 1.424577 11 6 0 -1.522900 0.633586 -0.243495 12 1 0 -2.130737 1.150069 0.473984 13 1 0 -1.165969 1.200853 -1.069369 14 6 0 -1.463100 -0.723162 -0.262491 15 1 0 -1.050964 -1.230409 -1.101597 16 1 0 -2.030504 -1.311099 0.432633 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3947290 3.8270095 2.4310001 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 230.0710205268 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= 4899809. SCF Done: E(RHF) = -231.592160987 A.U. after 12 cycles Convg = 0.8157D-08 -V/T = 2.0007 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002337582 -0.013509867 -0.000275416 2 6 0.000118276 -0.009601237 0.005714708 3 6 -0.005286908 -0.010671282 0.001462093 4 6 0.001002706 -0.012609882 0.001980356 5 1 -0.000054134 0.000012137 -0.000082300 6 1 -0.000557915 -0.006531952 -0.001029031 7 1 0.000126777 0.000717763 -0.000011446 8 1 -0.000016954 -0.000933692 0.000086704 9 1 0.000034204 0.000849439 -0.000028466 10 1 0.001371084 -0.007405351 0.000507352 11 6 0.005981892 0.013808357 0.002659043 12 1 -0.000530399 0.000131141 -0.000451498 13 1 0.000943905 0.014748351 -0.003305484 14 6 -0.004282315 0.015232360 -0.005431360 15 1 0.002878026 0.015210029 -0.002326817 16 1 0.000609338 0.000553687 0.000531562 ------------------------------------------------------------------- Cartesian Forces: Max 0.015232360 RMS 0.005974240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012001569 RMS 0.003281454 Search for a saddle point. Step number 7 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.00982 0.01341 0.01536 0.01956 0.02271 Eigenvalues --- 0.02683 0.02856 0.03030 0.03260 0.04001 Eigenvalues --- 0.04478 0.04761 0.05162 0.06263 0.10526 Eigenvalues --- 0.11518 0.11757 0.12241 0.12493 0.12960 Eigenvalues --- 0.13070 0.14410 0.15525 0.16617 0.17542 Eigenvalues --- 0.21360 0.26406 0.27552 0.38723 0.39094 Eigenvalues --- 0.39727 0.39837 0.40066 0.40203 0.40562 Eigenvalues --- 0.40602 0.40719 0.41423 0.42202 0.57631 Eigenvalues --- 0.73033 0.752741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05423 0.00212 0.00622 0.49042 -0.08475 R6 R7 R8 R9 R10 1 0.12286 0.00301 0.00051 -0.05125 0.00275 R11 R12 R13 R14 R15 1 -0.15839 0.00136 0.00700 0.51454 -0.02005 R16 R17 R18 R19 R20 1 -0.05911 -0.06697 0.00508 0.00061 -0.08231 R21 R22 A1 A2 A3 1 0.00400 0.00303 0.00541 0.00817 0.02604 A4 A5 A6 A7 A8 1 0.10250 -0.01225 -0.06429 0.10037 -0.06139 A9 A10 A11 A12 A13 1 -0.01083 0.00433 -0.00198 0.02950 -0.00120 A14 A15 A16 A17 A18 1 0.02729 0.02433 0.03358 0.02576 -0.00622 D1 D2 D3 D4 D5 1 -0.11273 0.04404 -0.29212 -0.13535 0.03161 D6 D7 D8 D9 D10 1 0.19481 -0.12845 0.03475 0.12705 0.27736 D11 D12 D13 D14 D15 1 -0.03271 0.11759 0.21870 -0.01873 -0.01092 D16 1 -0.24834 RFO step: Lambda0=1.754182714D-03 Lambda=-1.36249846D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.03430179 RMS(Int)= 0.00079445 Iteration 2 RMS(Cart)= 0.00092012 RMS(Int)= 0.00014835 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00014835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55355 0.00017 0.00000 0.00939 0.00936 2.56290 R2 2.02887 0.00009 0.00000 0.00004 0.00004 2.02892 R3 2.01587 -0.00035 0.00000 0.00102 0.00095 2.01682 R4 4.16773 0.01007 0.00000 -0.01915 -0.01928 4.14845 R5 4.21504 0.00512 0.00000 0.11470 0.11455 4.32958 R6 2.67181 -0.00273 0.00000 -0.01682 -0.01677 2.65504 R7 2.03074 -0.00007 0.00000 -0.00038 -0.00038 2.03036 R8 4.81365 0.00946 0.00000 0.11291 0.11302 4.92667 R9 2.55279 -0.00046 0.00000 0.00896 0.00895 2.56173 R10 2.03081 -0.00001 0.00000 -0.00045 -0.00045 2.03036 R11 4.73997 0.01200 0.00000 0.15726 0.15735 4.89732 R12 2.02873 0.00011 0.00000 0.00032 0.00032 2.02904 R13 2.01585 -0.00049 0.00000 0.00068 0.00067 2.01652 R14 4.16194 0.00910 0.00000 -0.02606 -0.02614 4.13579 R15 4.23019 0.00470 0.00000 0.09071 0.09065 4.32085 R16 4.32360 0.00652 0.00000 0.07361 0.07383 4.39743 R17 4.32677 0.00692 0.00000 0.07492 0.07493 4.40170 R18 2.02738 0.00039 0.00000 -0.00006 -0.00006 2.02732 R19 2.00992 -0.00037 0.00000 0.00245 0.00249 2.01242 R20 2.56662 -0.00215 0.00000 0.00882 0.00877 2.57539 R21 2.00992 -0.00047 0.00000 0.00130 0.00132 2.01124 R22 2.02722 0.00037 0.00000 0.00030 0.00030 2.02753 A1 2.10793 0.00006 0.00000 -0.00141 -0.00163 2.10630 A2 2.13183 -0.00009 0.00000 -0.00302 -0.00320 2.12863 A3 2.01304 -0.00001 0.00000 -0.00461 -0.00484 2.00820 A4 2.13113 -0.00284 0.00000 -0.01413 -0.01427 2.11686 A5 2.07905 0.00141 0.00000 0.00055 0.00033 2.07938 A6 2.05835 0.00130 0.00000 0.00798 0.00777 2.06612 A7 2.13145 -0.00275 0.00000 -0.01454 -0.01462 2.11683 A8 2.05736 0.00123 0.00000 0.00785 0.00765 2.06501 A9 2.07783 0.00145 0.00000 0.00132 0.00116 2.07898 A10 2.10922 0.00022 0.00000 -0.00200 -0.00218 2.10704 A11 2.13151 -0.00030 0.00000 0.00065 0.00048 2.13199 A12 2.01399 0.00009 0.00000 -0.00651 -0.00669 2.00730 A13 2.04054 -0.00015 0.00000 -0.00591 -0.00618 2.03436 A14 2.11204 0.00101 0.00000 -0.00349 -0.00375 2.10829 A15 2.10266 -0.00109 0.00000 -0.00072 -0.00111 2.10155 A16 2.09960 -0.00113 0.00000 -0.00099 -0.00132 2.09828 A17 2.11195 0.00130 0.00000 -0.00293 -0.00320 2.10875 A18 2.04292 -0.00017 0.00000 -0.00620 -0.00647 2.03645 D1 -3.00754 0.00033 0.00000 0.02016 0.02012 -2.98742 D2 -0.05293 -0.00032 0.00000 -0.01434 -0.01425 -0.06718 D3 0.40871 0.00051 0.00000 0.06087 0.06061 0.46932 D4 -2.91986 -0.00014 0.00000 0.02637 0.02623 -2.89363 D5 -0.01124 -0.00001 0.00000 -0.00504 -0.00513 -0.01637 D6 2.93388 -0.00019 0.00000 -0.03627 -0.03633 2.89755 D7 -2.96797 0.00061 0.00000 0.02979 0.02973 -2.93824 D8 -0.02285 0.00044 0.00000 -0.00144 -0.00147 -0.02432 D9 3.02222 -0.00083 0.00000 -0.02805 -0.02800 2.99422 D10 -0.38517 -0.00078 0.00000 -0.06506 -0.06496 -0.45013 D11 0.07932 -0.00062 0.00000 0.00285 0.00276 0.08208 D12 2.95511 -0.00057 0.00000 -0.03416 -0.03420 2.92091 D13 2.89060 -0.00013 0.00000 -0.04878 -0.04869 2.84191 D14 0.01168 -0.00009 0.00000 -0.00248 -0.00250 0.00919 D15 0.00858 0.00095 0.00000 -0.00181 -0.00176 0.00682 D16 -2.87034 0.00099 0.00000 0.04448 0.04443 -2.82591 Item Value Threshold Converged? Maximum Force 0.012002 0.000450 NO RMS Force 0.003281 0.000300 NO Maximum Displacement 0.108754 0.001800 NO RMS Displacement 0.034536 0.001200 NO Predicted change in Energy=-4.283801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098248 -0.042023 -0.013225 2 6 0 -0.004784 -0.156341 1.334244 3 6 0 1.132767 -0.125290 2.158255 4 6 0 2.377239 0.001241 1.635797 5 1 0 -0.778546 0.074688 -0.621788 6 1 0 0.977776 -0.338989 -0.539792 7 1 0 -0.971428 -0.066329 1.794547 8 1 0 0.993108 0.010164 3.214913 9 1 0 3.226494 0.159154 2.273537 10 1 0 2.610792 -0.311813 0.642746 11 6 0 1.027445 1.945097 -0.097649 12 1 0 1.126255 1.920177 -1.165612 13 1 0 0.075558 2.229359 0.285983 14 6 0 2.128875 1.966228 0.704683 15 1 0 2.043832 2.261590 1.723636 16 1 0 3.115751 1.966812 0.283692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356229 0.000000 3 C 2.406759 1.404984 0.000000 4 C 2.813351 2.406200 1.355611 0.000000 5 H 1.073656 2.116162 3.379608 3.880858 0.000000 6 H 1.067254 2.123864 2.710932 2.609108 1.806245 7 H 2.100676 1.074422 2.136211 3.353108 2.428119 8 H 3.350280 2.135516 1.074420 2.099882 4.226487 9 H 3.880165 3.379788 2.116103 1.073724 4.942711 10 H 2.610740 2.709904 2.125116 1.067099 3.638137 11 C 2.195264 2.744423 3.063772 2.933489 2.652312 12 H 2.497003 3.440997 3.902829 3.618725 2.707368 13 H 2.291117 2.607081 3.188647 3.476240 2.489206 14 C 2.944811 3.074759 2.734877 2.188568 3.713562 15 H 3.479744 3.192937 2.591550 2.286494 4.271929 16 H 3.637156 3.917802 3.438474 2.497410 4.423299 6 7 8 9 10 6 H 0.000000 7 H 3.053339 0.000000 8 H 3.770936 2.425427 0.000000 9 H 3.635891 4.231173 2.428250 0.000000 10 H 2.016402 3.770837 3.055587 1.805651 0.000000 11 C 2.327017 3.409067 3.836433 3.694311 2.854613 12 H 2.348942 4.136306 4.780678 4.397722 3.233542 13 H 2.844699 2.939750 3.787527 4.261986 3.607249 14 C 2.861428 3.864061 3.378965 2.632791 2.329281 15 H 3.608684 3.809991 2.897732 2.474130 2.848187 16 H 3.250505 4.808469 4.114139 2.690609 2.361363 11 12 13 14 15 11 C 0.000000 12 H 1.072814 0.000000 13 H 1.064926 1.818429 0.000000 14 C 1.362839 2.122586 2.112027 0.000000 15 H 2.109571 3.050618 2.437620 1.064301 0.000000 16 H 2.122949 2.461859 3.051509 1.072920 1.819160 16 16 H 0.000000 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 -0.482304 -1.392875 0.518839 2 6 0 -1.277092 -0.653673 -0.294334 3 6 0 -1.214013 0.749892 -0.297031 4 6 0 -0.369734 1.418213 0.526511 5 1 0 -0.434905 -2.460516 0.415724 6 1 0 -0.107734 -1.010810 1.442287 7 1 0 -1.813684 -1.142290 -1.086612 8 1 0 -1.685672 1.279693 -1.104017 9 1 0 -0.229235 2.477904 0.425520 10 1 0 -0.030498 1.004099 1.449619 11 6 0 1.465780 -0.734415 -0.249657 12 1 0 2.012781 -1.305059 0.475661 13 1 0 1.123590 -1.260655 -1.109915 14 6 0 1.517706 0.627434 -0.249421 15 1 0 1.210180 1.175426 -1.108414 16 1 0 2.113114 1.154750 0.470707 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4397790 3.8027705 2.4444355 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 230.1271982343 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= 4899809. SCF Done: E(RHF) = -231.596295984 A.U. after 14 cycles Convg = 0.3947D-08 -V/T = 2.0009 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002655719 -0.006867088 -0.002994058 2 6 -0.000182143 -0.006533716 0.005142891 3 6 -0.004826571 -0.007863146 0.001693876 4 6 0.004754833 -0.005090824 0.002226885 5 1 -0.000422297 -0.000903050 0.000024503 6 1 -0.000242092 -0.004809786 -0.000917843 7 1 0.000073326 0.000033780 0.000120593 8 1 -0.000038033 -0.001471223 0.000189606 9 1 0.000002234 -0.001020448 0.000511971 10 1 0.000831190 -0.005572648 0.000108493 11 6 0.001680079 0.007428470 0.000201891 12 1 -0.000291010 0.001128370 -0.000488540 13 1 0.000714314 0.011600273 -0.002625545 14 6 -0.002144637 0.007039243 -0.002158228 15 1 0.002282842 0.012388564 -0.001316392 16 1 0.000463685 0.000513229 0.000279897 ------------------------------------------------------------------- Cartesian Forces: Max 0.012388564 RMS 0.003967407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008058877 RMS 0.002417735 Search for a saddle point. Step number 8 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.01061 0.01086 0.01444 0.01547 0.02268 Eigenvalues --- 0.02673 0.02885 0.03054 0.03342 0.04090 Eigenvalues --- 0.04462 0.04810 0.05335 0.06313 0.10563 Eigenvalues --- 0.11445 0.11591 0.12195 0.12492 0.12943 Eigenvalues --- 0.13013 0.14370 0.15472 0.16536 0.17500 Eigenvalues --- 0.21352 0.26384 0.27555 0.38725 0.39070 Eigenvalues --- 0.39578 0.39711 0.40049 0.40141 0.40561 Eigenvalues --- 0.40596 0.40714 0.41456 0.42339 0.57672 Eigenvalues --- 0.73106 0.752431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05806 0.00124 0.00327 0.48892 -0.08206 R6 R7 R8 R9 R10 1 0.11200 0.00217 -0.08851 -0.05695 0.00163 R11 R12 R13 R14 R15 1 -0.18679 0.00164 0.00252 0.47708 -0.06949 R16 R17 R18 R19 R20 1 -0.05139 -0.04891 0.00384 0.00187 -0.08425 R21 R22 A1 A2 A3 1 0.00076 0.00298 0.01665 0.01618 0.02425 A4 A5 A6 A7 A8 1 0.07244 -0.00375 -0.04540 0.07022 -0.04376 A9 A10 A11 A12 A13 1 -0.00004 0.01151 0.02308 0.01858 0.00470 A14 A15 A16 A17 A18 1 0.03559 0.02858 0.03549 0.03581 0.00073 D1 D2 D3 D4 D5 1 -0.07396 0.04220 -0.29686 -0.18069 0.00293 D6 D7 D8 D9 D10 1 0.13492 -0.11737 0.01463 0.07559 0.29184 D11 D12 D13 D14 D15 1 -0.05198 0.16428 0.24960 -0.02338 -0.01493 D16 1 -0.28791 RFO step: Lambda0=1.652033807D-04 Lambda=-1.15066157D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.04630319 RMS(Int)= 0.00077025 Iteration 2 RMS(Cart)= 0.00084660 RMS(Int)= 0.00020482 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00020482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56290 0.00270 0.00000 0.00466 0.00471 2.56761 R2 2.02892 0.00023 0.00000 0.00088 0.00088 2.02980 R3 2.01682 0.00035 0.00000 0.00382 0.00393 2.02075 R4 4.14845 0.00499 0.00000 0.03916 0.03930 4.18775 R5 4.32958 0.00447 0.00000 0.09036 0.09055 4.42013 R6 2.65504 0.00129 0.00000 0.00771 0.00768 2.66272 R7 2.03036 -0.00001 0.00000 0.00066 0.00066 2.03102 R8 4.92667 0.00806 0.00000 0.16152 0.16144 5.08811 R9 2.56173 0.00336 0.00000 0.00590 0.00588 2.56761 R10 2.03036 0.00001 0.00000 0.00074 0.00074 2.03110 R11 4.89732 0.00692 0.00000 0.13835 0.13832 5.03564 R12 2.02904 0.00016 0.00000 0.00020 0.00020 2.02924 R13 2.01652 0.00056 0.00000 0.00464 0.00457 2.02109 R14 4.13579 0.00712 0.00000 0.06074 0.06072 4.19651 R15 4.32085 0.00438 0.00000 0.11338 0.11332 4.43417 R16 4.39743 0.00356 0.00000 0.04798 0.04764 4.44507 R17 4.40170 0.00325 0.00000 0.04175 0.04196 4.44366 R18 2.02732 0.00043 0.00000 0.00133 0.00133 2.02866 R19 2.01242 -0.00050 0.00000 0.00135 0.00129 2.01371 R20 2.57539 0.00066 0.00000 0.00008 0.00010 2.57550 R21 2.01124 0.00012 0.00000 0.00400 0.00402 2.01526 R22 2.02753 0.00032 0.00000 0.00053 0.00053 2.02806 A1 2.10630 -0.00051 0.00000 -0.00738 -0.00770 2.09860 A2 2.12863 -0.00008 0.00000 -0.00635 -0.00674 2.12189 A3 2.00820 0.00008 0.00000 0.00174 0.00141 2.00961 A4 2.11686 0.00339 0.00000 0.02254 0.02247 2.13933 A5 2.07938 -0.00137 0.00000 -0.00578 -0.00579 2.07358 A6 2.06612 -0.00185 0.00000 -0.01310 -0.01319 2.05293 A7 2.11683 0.00307 0.00000 0.02176 0.02165 2.13848 A8 2.06501 -0.00158 0.00000 -0.01184 -0.01184 2.05317 A9 2.07898 -0.00139 0.00000 -0.00658 -0.00663 2.07235 A10 2.10704 -0.00048 0.00000 -0.00535 -0.00594 2.10111 A11 2.13199 -0.00068 0.00000 -0.01708 -0.01763 2.11436 A12 2.00730 0.00041 0.00000 0.00671 0.00609 2.01338 A13 2.03436 -0.00016 0.00000 -0.00762 -0.00788 2.02648 A14 2.10829 0.00051 0.00000 -0.00445 -0.00470 2.10359 A15 2.10155 -0.00056 0.00000 0.00183 0.00173 2.10327 A16 2.09828 -0.00018 0.00000 0.00406 0.00383 2.10211 A17 2.10875 0.00033 0.00000 -0.00530 -0.00550 2.10325 A18 2.03645 -0.00060 0.00000 -0.00884 -0.00905 2.02740 D1 -2.98742 -0.00113 0.00000 -0.02385 -0.02383 -3.01125 D2 -0.06718 -0.00050 0.00000 -0.00641 -0.00633 -0.07351 D3 0.46932 0.00081 0.00000 0.02178 0.02198 0.49129 D4 -2.89363 0.00144 0.00000 0.03923 0.03948 -2.85415 D5 -0.01637 0.00090 0.00000 0.01952 0.01971 0.00335 D6 2.89755 0.00117 0.00000 0.03526 0.03535 2.93290 D7 -2.93824 0.00022 0.00000 0.00135 0.00156 -2.93668 D8 -0.02432 0.00049 0.00000 0.01708 0.01720 -0.00712 D9 2.99422 0.00109 0.00000 0.02804 0.02793 3.02214 D10 -0.45013 -0.00187 0.00000 -0.03383 -0.03359 -0.48372 D11 0.08208 0.00083 0.00000 0.01281 0.01274 0.09481 D12 2.92091 -0.00212 0.00000 -0.04906 -0.04878 2.87213 D13 2.84191 -0.00188 0.00000 -0.04150 -0.04147 2.80044 D14 0.00919 -0.00006 0.00000 -0.00176 -0.00171 0.00747 D15 0.00682 -0.00103 0.00000 -0.00100 -0.00113 0.00569 D16 -2.82591 0.00079 0.00000 0.03873 0.03863 -2.78728 Item Value Threshold Converged? Maximum Force 0.008059 0.000450 NO RMS Force 0.002418 0.000300 NO Maximum Displacement 0.130232 0.001800 NO RMS Displacement 0.046514 0.001200 NO Predicted change in Energy=-4.318700D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073744 -0.033858 -0.016036 2 6 0 0.002437 -0.164130 1.334545 3 6 0 1.144508 -0.147422 2.159660 4 6 0 2.400930 0.004064 1.665111 5 1 0 -0.823398 0.068406 -0.597772 6 1 0 0.937321 -0.346246 -0.563876 7 1 0 -0.958093 -0.094031 1.811614 8 1 0 0.992326 -0.058752 3.219941 9 1 0 3.235855 0.121680 2.330074 10 1 0 2.646434 -0.310410 0.672793 11 6 0 1.030053 1.962391 -0.122772 12 1 0 1.148002 1.927908 -1.189234 13 1 0 0.081400 2.291791 0.233710 14 6 0 2.120849 1.981487 0.694100 15 1 0 2.035781 2.321657 1.701235 16 1 0 3.111231 1.969188 0.280875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358722 0.000000 3 C 2.427568 1.409049 0.000000 4 C 2.871148 2.427001 1.358722 0.000000 5 H 1.074123 2.114220 3.394506 3.939680 0.000000 6 H 1.069336 2.123953 2.738632 2.689471 1.809204 7 H 2.099670 1.074769 2.131881 3.363647 2.418609 8 H 3.363921 2.132066 1.074811 2.098954 4.229417 9 H 3.940479 3.395255 2.115465 1.073829 5.005264 10 H 2.677630 2.729475 2.119698 1.069515 3.714509 11 C 2.216062 2.775222 3.110290 2.985109 2.692227 12 H 2.525659 3.472521 3.939809 3.663099 2.773805 13 H 2.339033 2.692511 3.284698 3.558486 2.540366 14 C 2.959147 3.082451 2.762853 2.220700 3.741310 15 H 3.513839 3.232349 2.664746 2.346460 4.305517 16 H 3.650572 3.914826 3.446429 2.506461 4.457163 6 7 8 9 10 6 H 0.000000 7 H 3.049453 0.000000 8 H 3.795122 2.405986 0.000000 9 H 3.725206 4.231375 2.420298 0.000000 10 H 2.109905 3.786337 3.047519 1.811270 0.000000 11 C 2.352228 3.453034 3.906428 3.777597 2.900213 12 H 2.367960 4.186760 4.838583 4.472932 3.274525 13 H 2.885824 3.043431 3.907994 4.365170 3.680168 14 C 2.898548 3.877692 3.437443 2.716345 2.351486 15 H 3.668112 3.848508 3.010251 2.583701 2.891084 16 H 3.286445 4.812425 4.152157 2.761890 2.359280 11 12 13 14 15 11 C 0.000000 12 H 1.073518 0.000000 13 H 1.065610 1.815163 0.000000 14 C 1.362894 2.120436 2.113669 0.000000 15 H 2.113661 3.049263 2.444203 1.066430 0.000000 16 H 2.119971 2.452996 3.047322 1.073202 1.816108 16 16 H 0.000000 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 0.335893 1.457025 0.505991 2 6 0 1.203755 0.782582 -0.292800 3 6 0 1.301495 -0.623070 -0.290190 4 6 0 0.531940 -1.407420 0.509000 5 1 0 0.206028 2.516956 0.390144 6 1 0 0.016146 1.060189 1.446077 7 1 0 1.702115 1.315313 -1.082081 8 1 0 1.863348 -1.085264 -1.081338 9 1 0 0.555495 -2.476066 0.406288 10 1 0 0.155027 -1.045137 1.442032 11 6 0 -1.563763 0.585509 -0.230688 12 1 0 -2.160839 1.075965 0.514560 13 1 0 -1.337150 1.157245 -1.100911 14 6 0 -1.456964 -0.773082 -0.248221 15 1 0 -1.140246 -1.278814 -1.132075 16 1 0 -1.974055 -1.369647 0.478752 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3668924 3.7359946 2.3820449 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 228.4804275306 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= 4899809. SCF Done: E(RHF) = -231.599815172 A.U. after 14 cycles Convg = 0.4044D-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 0.000099948 -0.010334437 0.002233932 2 6 0.000487988 -0.005878486 0.003006891 3 6 -0.002708000 -0.004882577 0.000334884 4 6 -0.003561014 -0.011351633 -0.000673181 5 1 0.000369604 0.000783231 -0.000183860 6 1 -0.000123286 -0.002001400 -0.000295728 7 1 0.000060061 0.000668161 -0.000013944 8 1 -0.000156383 -0.000075438 0.000015650 9 1 0.000126031 0.001847509 -0.000513275 10 1 0.001075645 -0.002153893 0.000376767 11 6 0.004109381 0.008252941 0.001451966 12 1 -0.000370098 -0.000923843 -0.000043320 13 1 0.000091022 0.007908797 -0.001409107 14 6 -0.001232902 0.010594216 -0.003228126 15 1 0.001374488 0.007801803 -0.001409814 16 1 0.000357516 -0.000254953 0.000350266 ------------------------------------------------------------------- Cartesian Forces: Max 0.011351633 RMS 0.003779880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008488195 RMS 0.002691946 Search for a saddle point. Step number 9 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.01091 0.00661 0.01421 0.01541 0.02266 Eigenvalues --- 0.02677 0.02913 0.03050 0.03313 0.04085 Eigenvalues --- 0.04456 0.04815 0.05421 0.06326 0.10914 Eigenvalues --- 0.11561 0.11674 0.12310 0.12492 0.12976 Eigenvalues --- 0.13013 0.14379 0.15534 0.16547 0.17509 Eigenvalues --- 0.21349 0.26376 0.27677 0.38808 0.39076 Eigenvalues --- 0.39654 0.39736 0.40050 0.40167 0.40578 Eigenvalues --- 0.40591 0.40717 0.41523 0.42766 0.57757 Eigenvalues --- 0.73448 0.752841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05506 0.00170 0.00485 0.46177 -0.13777 R6 R7 R8 R9 R10 1 0.12078 0.00285 -0.10394 -0.05340 0.00252 R11 R12 R13 R14 R15 1 -0.24975 0.00085 0.00580 0.48014 -0.09006 R16 R17 R18 R19 R20 1 -0.06983 -0.07427 0.00446 -0.00246 -0.08174 R21 R22 A1 A2 A3 1 0.00125 0.00253 0.01009 0.01485 0.02976 A4 A5 A6 A7 A8 1 0.09744 -0.01094 -0.06063 0.09336 -0.05753 A9 A10 A11 A12 A13 1 -0.00912 0.01024 0.00316 0.03441 0.00799 A14 A15 A16 A17 A18 1 0.03346 0.03062 0.03760 0.03220 0.00415 D1 D2 D3 D4 D5 1 -0.09991 0.04294 -0.28537 -0.14252 0.02561 D6 D7 D8 D9 D10 1 0.16935 -0.12086 0.02288 0.11179 0.27333 D11 D12 D13 D14 D15 1 -0.02804 0.13350 0.23061 -0.01729 -0.01344 D16 1 -0.26134 RFO step: Lambda0=1.819116971D-06 Lambda=-1.01349903D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.02998548 RMS(Int)= 0.00034588 Iteration 2 RMS(Cart)= 0.00052046 RMS(Int)= 0.00005169 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00005169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56761 -0.00212 0.00000 -0.00256 -0.00255 2.56506 R2 2.02980 -0.00013 0.00000 0.00018 0.00018 2.02998 R3 2.02075 -0.00061 0.00000 0.00135 0.00136 2.02211 R4 4.18775 0.00676 0.00000 0.08599 0.08606 4.27381 R5 4.42013 0.00227 0.00000 0.12677 0.12683 4.54696 R6 2.66272 -0.00530 0.00000 0.00060 0.00057 2.66328 R7 2.03102 -0.00002 0.00000 -0.00017 -0.00017 2.03085 R8 5.08811 0.00475 0.00000 0.13176 0.13169 5.21980 R9 2.56761 -0.00319 0.00000 -0.00270 -0.00267 2.56494 R10 2.03110 0.00003 0.00000 -0.00035 -0.00035 2.03075 R11 5.03564 0.00849 0.00000 0.15912 0.15904 5.19468 R12 2.02924 -0.00002 0.00000 0.00108 0.00108 2.03033 R13 2.02109 -0.00090 0.00000 -0.00003 0.00001 2.02110 R14 4.19651 0.00352 0.00000 0.06797 0.06806 4.26457 R15 4.43417 0.00220 0.00000 0.10819 0.10829 4.54246 R16 4.44507 0.00355 0.00000 0.04787 0.04783 4.49290 R17 4.44366 0.00414 0.00000 0.05147 0.05135 4.49501 R18 2.02866 0.00003 0.00000 0.00045 0.00045 2.02910 R19 2.01371 0.00055 0.00000 0.00549 0.00547 2.01918 R20 2.57550 -0.00130 0.00000 -0.00578 -0.00575 2.56975 R21 2.01526 -0.00061 0.00000 0.00172 0.00170 2.01696 R22 2.02806 0.00020 0.00000 0.00097 0.00097 2.02903 A1 2.09860 0.00067 0.00000 0.00529 0.00524 2.10385 A2 2.12189 0.00008 0.00000 0.00096 0.00091 2.12280 A3 2.00961 -0.00015 0.00000 -0.00098 -0.00103 2.00858 A4 2.13933 -0.00710 0.00000 -0.00993 -0.00999 2.12934 A5 2.07358 0.00333 0.00000 0.00352 0.00353 2.07711 A6 2.05293 0.00352 0.00000 0.00470 0.00470 2.05763 A7 2.13848 -0.00645 0.00000 -0.00835 -0.00840 2.13008 A8 2.05317 0.00297 0.00000 0.00412 0.00413 2.05730 A9 2.07235 0.00341 0.00000 0.00524 0.00526 2.07762 A10 2.10111 0.00063 0.00000 0.00142 0.00131 2.10241 A11 2.11436 0.00099 0.00000 0.01479 0.01466 2.12902 A12 2.01338 -0.00062 0.00000 -0.00823 -0.00835 2.00503 A13 2.02648 0.00007 0.00000 -0.00695 -0.00698 2.01950 A14 2.10359 0.00081 0.00000 0.00276 0.00274 2.10632 A15 2.10327 -0.00094 0.00000 0.00614 0.00617 2.10944 A16 2.10211 -0.00106 0.00000 0.00780 0.00782 2.10993 A17 2.10325 0.00129 0.00000 0.00404 0.00399 2.10723 A18 2.02740 0.00039 0.00000 -0.00793 -0.00799 2.01941 D1 -3.01125 0.00122 0.00000 0.00621 0.00624 -3.00502 D2 -0.07351 0.00019 0.00000 -0.00312 -0.00313 -0.07664 D3 0.49129 -0.00071 0.00000 -0.01088 -0.01084 0.48045 D4 -2.85415 -0.00175 0.00000 -0.02021 -0.02020 -2.87435 D5 0.00335 -0.00095 0.00000 -0.00970 -0.00973 -0.00638 D6 2.93290 -0.00088 0.00000 -0.00350 -0.00356 2.92934 D7 -2.93668 0.00008 0.00000 -0.00037 -0.00036 -2.93703 D8 -0.00712 0.00015 0.00000 0.00583 0.00581 -0.00131 D9 3.02214 -0.00169 0.00000 -0.01389 -0.01392 3.00822 D10 -0.48372 0.00141 0.00000 0.01022 0.01012 -0.47360 D11 0.09481 -0.00169 0.00000 -0.02000 -0.02000 0.07481 D12 2.87213 0.00141 0.00000 0.00411 0.00404 2.87617 D13 2.80044 0.00186 0.00000 0.00294 0.00296 2.80340 D14 0.00747 -0.00027 0.00000 -0.00858 -0.00858 -0.00111 D15 0.00569 0.00205 0.00000 -0.00227 -0.00225 0.00344 D16 -2.78728 -0.00008 0.00000 -0.01379 -0.01379 -2.80107 Item Value Threshold Converged? Maximum Force 0.008488 0.000450 NO RMS Force 0.002692 0.000300 NO Maximum Displacement 0.098967 0.001800 NO RMS Displacement 0.030192 0.001200 NO Predicted change in Energy=-3.707109D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074429 -0.054670 -0.007232 2 6 0 -0.009470 -0.190458 1.340724 3 6 0 1.132304 -0.164442 2.166519 4 6 0 2.382722 -0.009443 1.661830 5 1 0 -0.814285 0.047570 -0.601939 6 1 0 0.950412 -0.347926 -0.547302 7 1 0 -0.972740 -0.122849 1.812393 8 1 0 0.983355 -0.077028 3.227175 9 1 0 3.221741 0.129324 2.318438 10 1 0 2.634564 -0.315155 0.668355 11 6 0 1.036989 1.988882 -0.117736 12 1 0 1.140684 1.924674 -1.184542 13 1 0 0.091448 2.339111 0.235814 14 6 0 2.133668 2.010098 0.686031 15 1 0 2.072094 2.374028 1.687508 16 1 0 3.121466 1.962009 0.267931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357373 0.000000 3 C 2.419988 1.409348 0.000000 4 C 2.848865 2.420426 1.357306 0.000000 5 H 1.074218 2.116205 3.390947 3.917749 0.000000 6 H 1.070056 2.123867 2.726091 2.654496 1.809297 7 H 2.100535 1.074678 2.135029 3.360753 2.425521 8 H 3.359767 2.134776 1.074626 2.100739 4.231921 9 H 3.917673 3.391005 2.115449 1.074403 4.982449 10 H 2.660556 2.731034 2.126968 1.069522 3.693207 11 C 2.261600 2.823420 3.140654 2.995188 2.725869 12 H 2.537865 3.489069 3.948934 3.658593 2.772156 13 H 2.406148 2.762197 3.328481 3.577592 2.602565 14 C 2.997390 3.140718 2.814817 2.256714 3.768396 15 H 3.572307 3.321107 2.748906 2.403764 4.357196 16 H 3.664307 3.948007 3.476089 2.524939 4.462274 6 7 8 9 10 6 H 0.000000 7 H 3.052430 0.000000 8 H 3.784330 2.414543 0.000000 9 H 3.687705 4.232416 2.424615 0.000000 10 H 2.077322 3.789254 3.054629 1.806962 0.000000 11 C 2.377539 3.496257 3.931830 3.763780 2.911833 12 H 2.367908 4.200063 4.847145 4.452522 3.268293 13 H 2.927671 3.111165 3.947337 4.361103 3.701306 14 C 2.912298 3.932928 3.483781 2.717714 2.378658 15 H 3.696157 3.939670 3.092507 2.599703 2.930316 16 H 3.273207 4.847114 4.181664 2.751975 2.362814 11 12 13 14 15 11 C 0.000000 12 H 1.073756 0.000000 13 H 1.068506 1.813854 0.000000 14 C 1.359851 2.119519 2.116981 0.000000 15 H 2.116290 3.052559 2.455930 1.067329 0.000000 16 H 2.120025 2.456536 3.053563 1.073716 1.812771 16 16 H 0.000000 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 -0.462941 -1.423335 0.506827 2 6 0 -1.279141 -0.697438 -0.298997 3 6 0 -1.267358 0.711861 -0.299518 4 6 0 -0.444699 1.425469 0.510592 5 1 0 -0.400008 -2.490500 0.401272 6 1 0 -0.108636 -1.038130 1.440157 7 1 0 -1.807584 -1.196099 -1.090842 8 1 0 -1.786426 1.218351 -1.092522 9 1 0 -0.367037 2.491838 0.404917 10 1 0 -0.094444 1.039138 1.444373 11 6 0 1.543496 -0.687573 -0.233242 12 1 0 2.067760 -1.233957 0.528049 13 1 0 1.303186 -1.238309 -1.116784 14 6 0 1.546511 0.672266 -0.238091 15 1 0 1.305926 1.217610 -1.123478 16 1 0 2.072058 1.222560 0.519432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3930058 3.6182340 2.3456449 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.4574812204 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= 4899809. SCF Done: E(RHF) = -231.603399296 A.U. after 13 cycles Convg = 0.8032D-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 -0.003823010 -0.012658581 0.004088690 2 6 -0.002008616 -0.002128724 -0.005066413 3 6 0.005424422 -0.003383892 -0.000073191 4 6 -0.001931108 -0.011854077 0.006255667 5 1 0.000150259 0.000473183 0.000215156 6 1 -0.000566546 -0.000243787 0.000201114 7 1 0.000094993 0.000421508 -0.000106597 8 1 0.000191201 0.000351051 -0.000102509 9 1 -0.000366355 0.000468018 0.000001344 10 1 -0.000570731 -0.000629593 0.000159734 11 6 0.007134363 0.012092998 0.002497581 12 1 -0.000102098 -0.001515038 0.000226255 13 1 0.001058303 0.003972818 -0.000684216 14 6 -0.004692735 0.011336338 -0.007099043 15 1 0.000182668 0.004452286 -0.000546817 16 1 -0.000175007 -0.001154510 0.000033245 ------------------------------------------------------------------- Cartesian Forces: Max 0.012658581 RMS 0.004324852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008596064 RMS 0.002277406 Search for a saddle point. Step number 10 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.03303 0.01405 0.01536 0.02227 0.02393 Eigenvalues --- 0.02695 0.02982 0.03059 0.03300 0.04093 Eigenvalues --- 0.04536 0.04837 0.05444 0.06346 0.10900 Eigenvalues --- 0.11552 0.11681 0.12351 0.12498 0.12969 Eigenvalues --- 0.13009 0.14380 0.15536 0.16536 0.17504 Eigenvalues --- 0.21352 0.26396 0.27679 0.38842 0.39084 Eigenvalues --- 0.39724 0.39781 0.40048 0.40181 0.40588 Eigenvalues --- 0.40603 0.40716 0.41535 0.42981 0.57762 Eigenvalues --- 0.73414 0.752591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06016 0.00155 0.00494 0.53377 0.16032 R6 R7 R8 R9 R10 1 0.13408 0.00264 0.24206 -0.05866 0.00205 R11 R12 R13 R14 R15 1 0.17266 0.00083 0.00742 0.54997 0.16750 R16 R17 R18 R19 R20 1 0.04686 0.04113 0.00362 0.00216 -0.09214 R21 R22 A1 A2 A3 1 0.00777 0.00201 0.00782 0.01111 0.02198 A4 A5 A6 A7 A8 1 0.09735 -0.01566 -0.06316 0.09069 -0.05875 A9 A10 A11 A12 A13 1 -0.01316 0.00826 -0.00190 0.02759 -0.00558 A14 A15 A16 A17 A18 1 0.02712 0.03202 0.03641 0.02264 -0.00740 D1 D2 D3 D4 D5 1 -0.06334 0.03070 -0.20956 -0.11552 0.01854 D6 D7 D8 D9 D10 1 0.12127 -0.07977 0.02296 0.06487 0.18994 D11 D12 D13 D14 D15 1 -0.03403 0.09104 0.15850 -0.02114 -0.02535 D16 1 -0.20500 RFO step: Lambda0=5.332985245D-03 Lambda=-7.34758395D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.750 Iteration 1 RMS(Cart)= 0.05050252 RMS(Int)= 0.00131669 Iteration 2 RMS(Cart)= 0.00129094 RMS(Int)= 0.00030641 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00030640 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56506 -0.00476 0.00000 0.01257 0.01264 2.57771 R2 2.02998 -0.00020 0.00000 -0.00070 -0.00070 2.02927 R3 2.02211 -0.00101 0.00000 -0.00314 -0.00299 2.01912 R4 4.27381 0.00809 0.00000 -0.15048 -0.15019 4.12361 R5 4.54696 0.00241 0.00000 -0.02926 -0.02894 4.51802 R6 2.66328 0.00314 0.00000 -0.03158 -0.03170 2.63158 R7 2.03085 -0.00011 0.00000 -0.00090 -0.00090 2.02994 R8 5.21980 0.00337 0.00000 -0.04060 -0.04086 5.17894 R9 2.56494 -0.00516 0.00000 0.01177 0.01183 2.57677 R10 2.03075 -0.00010 0.00000 -0.00065 -0.00065 2.03010 R11 5.19468 0.00385 0.00000 0.00027 0.00002 5.19470 R12 2.03033 -0.00022 0.00000 -0.00086 -0.00086 2.02947 R13 2.02110 -0.00061 0.00000 -0.00227 -0.00217 2.01893 R14 4.26457 0.00860 0.00000 -0.14608 -0.14582 4.11875 R15 4.54246 0.00219 0.00000 -0.03999 -0.03973 4.50273 R16 4.49290 0.00154 0.00000 0.02254 0.02218 4.51507 R17 4.49501 0.00150 0.00000 0.01774 0.01750 4.51251 R18 2.02910 -0.00014 0.00000 -0.00155 -0.00155 2.02755 R19 2.01918 -0.00117 0.00000 -0.00226 -0.00235 2.01683 R20 2.56975 -0.00552 0.00000 0.02005 0.02017 2.58991 R21 2.01696 -0.00029 0.00000 -0.00169 -0.00176 2.01520 R22 2.02903 -0.00012 0.00000 -0.00092 -0.00092 2.02810 A1 2.10385 -0.00008 0.00000 -0.00439 -0.00478 2.09906 A2 2.12280 0.00040 0.00000 -0.00124 -0.00175 2.12105 A3 2.00858 0.00005 0.00000 -0.01001 -0.01044 1.99814 A4 2.12934 0.00074 0.00000 -0.02634 -0.02690 2.10245 A5 2.07711 -0.00046 0.00000 0.00114 0.00086 2.07797 A6 2.05763 -0.00028 0.00000 0.01591 0.01551 2.07314 A7 2.13008 0.00066 0.00000 -0.02572 -0.02653 2.10355 A8 2.05730 -0.00011 0.00000 0.01410 0.01346 2.07076 A9 2.07762 -0.00058 0.00000 0.00010 -0.00044 2.07717 A10 2.10241 0.00018 0.00000 -0.00235 -0.00263 2.09978 A11 2.12902 -0.00052 0.00000 -0.00328 -0.00365 2.12537 A12 2.00503 0.00061 0.00000 -0.00747 -0.00777 1.99726 A13 2.01950 0.00049 0.00000 0.00402 0.00352 2.02302 A14 2.10632 0.00057 0.00000 -0.00559 -0.00606 2.10026 A15 2.10944 -0.00040 0.00000 -0.01298 -0.01318 2.09626 A16 2.10993 -0.00055 0.00000 -0.01476 -0.01508 2.09486 A17 2.10723 0.00044 0.00000 -0.00615 -0.00670 2.10053 A18 2.01941 0.00065 0.00000 0.00503 0.00444 2.02384 D1 -3.00502 0.00043 0.00000 0.03919 0.03918 -2.96584 D2 -0.07664 0.00042 0.00000 -0.00995 -0.00981 -0.08645 D3 0.48045 -0.00087 0.00000 0.09539 0.09553 0.57599 D4 -2.87435 -0.00088 0.00000 0.04625 0.04654 -2.82781 D5 -0.00638 0.00020 0.00000 -0.00369 -0.00364 -0.01002 D6 2.92934 -0.00003 0.00000 -0.06792 -0.06818 2.86116 D7 -2.93703 0.00024 0.00000 0.04658 0.04691 -2.89012 D8 -0.00131 0.00000 0.00000 -0.01765 -0.01763 -0.01894 D9 3.00822 -0.00046 0.00000 -0.04258 -0.04253 2.96569 D10 -0.47360 0.00062 0.00000 -0.09019 -0.09023 -0.56383 D11 0.07481 -0.00028 0.00000 0.02083 0.02069 0.09550 D12 2.87617 0.00080 0.00000 -0.02677 -0.02701 2.84916 D13 2.80340 0.00228 0.00000 -0.04276 -0.04260 2.76080 D14 -0.00111 0.00025 0.00000 0.01196 0.01195 0.01084 D15 0.00344 -0.00006 0.00000 0.00670 0.00669 0.01013 D16 -2.80107 -0.00209 0.00000 0.06142 0.06124 -2.73983 Item Value Threshold Converged? Maximum Force 0.008596 0.000450 NO RMS Force 0.002277 0.000300 NO Maximum Displacement 0.119799 0.001800 NO RMS Displacement 0.050660 0.001200 NO Predicted change in Energy= 2.359185D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117828 -0.038862 -0.010389 2 6 0 -0.004717 -0.194535 1.339211 3 6 0 1.121021 -0.164694 2.158410 4 6 0 2.362925 0.008813 1.622790 5 1 0 -0.754818 0.099334 -0.620745 6 1 0 0.975543 -0.395541 -0.538345 7 1 0 -0.974959 -0.096727 1.789731 8 1 0 0.985449 -0.026902 3.215157 9 1 0 3.207302 0.192719 2.260418 10 1 0 2.614073 -0.361933 0.652793 11 6 0 1.014789 1.949148 -0.080609 12 1 0 1.109729 1.891344 -1.147771 13 1 0 0.088706 2.333468 0.285064 14 6 0 2.131656 1.975966 0.713256 15 1 0 2.074545 2.372729 1.701449 16 1 0 3.110310 1.949397 0.273545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364064 0.000000 3 C 2.392888 1.392574 0.000000 4 C 2.776690 2.393219 1.363568 0.000000 5 H 1.073845 2.119065 3.363359 3.842130 0.000000 6 H 1.068473 2.127564 2.710524 2.599776 1.801621 7 H 2.106648 1.074200 2.129243 3.343722 2.428436 8 H 3.340218 2.127841 1.074282 2.105789 4.214097 9 H 3.841229 3.363875 2.119132 1.073948 4.899818 10 H 2.602964 2.712425 2.129551 1.068374 3.630991 11 C 2.182121 2.765982 3.081042 2.912721 2.616308 12 H 2.450142 3.431902 3.893360 3.576371 2.639240 13 H 2.390834 2.740575 3.288755 3.516476 2.554091 14 C 2.939165 3.109177 2.773496 2.179548 3.692294 15 H 3.546110 3.323460 2.748916 2.382740 4.308852 16 H 3.603989 3.928801 3.461123 2.478894 4.377408 6 7 8 9 10 6 H 0.000000 7 H 3.051834 0.000000 8 H 3.771574 2.424854 0.000000 9 H 3.627654 4.218606 2.428248 0.000000 10 H 2.026011 3.774138 3.054565 1.801115 0.000000 11 C 2.389274 3.412166 3.842878 3.656852 2.904597 12 H 2.370495 4.114276 4.767625 4.347516 3.253051 13 H 2.985293 3.049796 3.867937 4.267373 3.711858 14 C 2.920128 3.886632 3.403642 2.594359 2.387918 15 H 3.726634 3.924981 3.039024 2.519530 2.978111 16 H 3.273398 4.814028 4.132054 2.653863 2.394228 11 12 13 14 15 11 C 0.000000 12 H 1.072934 0.000000 13 H 1.067262 1.814105 0.000000 14 C 1.370522 2.124833 2.117735 0.000000 15 H 2.116184 3.046417 2.439517 1.066400 0.000000 16 H 2.125237 2.454758 3.045937 1.073227 1.814092 16 16 H 0.000000 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 -0.500870 -1.367265 0.513690 2 6 0 -1.309728 -0.626132 -0.296953 3 6 0 -1.224497 0.763830 -0.299155 4 6 0 -0.339923 1.404754 0.516972 5 1 0 -0.451788 -2.433973 0.400248 6 1 0 -0.189825 -1.008971 1.471035 7 1 0 -1.832529 -1.113527 -1.098845 8 1 0 -1.669517 1.305800 -1.112978 9 1 0 -0.159983 2.457149 0.400988 10 1 0 -0.072917 1.013661 1.474664 11 6 0 1.452526 -0.760502 -0.246399 12 1 0 1.949138 -1.343062 0.505391 13 1 0 1.212621 -1.273497 -1.151015 14 6 0 1.543813 0.606930 -0.234987 15 1 0 1.366020 1.161089 -1.128578 16 1 0 2.120856 1.105638 0.520081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4944570 3.7369887 2.4368593 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 229.6573651941 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= 4899809. SCF Done: E(RHF) = -231.601019312 A.U. after 13 cycles Convg = 0.2924D-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 -0.003813001 0.002025826 -0.006905269 2 6 -0.000797155 -0.001961595 0.004889038 3 6 -0.004375207 -0.002272255 0.002764246 4 6 0.009502341 0.003848168 0.001976129 5 1 -0.000997124 -0.002026943 0.000056296 6 1 0.001015909 -0.001144773 -0.000510388 7 1 -0.000043115 -0.000833172 0.000326948 8 1 -0.000073934 -0.002016273 0.000321430 9 1 0.000187446 -0.002740831 0.001188950 10 1 -0.000011973 -0.001798171 -0.000918490 11 6 -0.003796246 -0.002391223 -0.003363794 12 1 0.000279529 0.002500886 -0.000621621 13 1 -0.000130887 0.005764942 -0.001468371 14 6 0.001515336 -0.004325047 0.002325169 15 1 0.001241282 0.006865277 -0.000006744 16 1 0.000296797 0.000505185 -0.000053529 ------------------------------------------------------------------- Cartesian Forces: Max 0.009502341 RMS 0.002924001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010247166 RMS 0.003308408 Search for a saddle point. Step number 11 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 Eigenvalues --- -0.05700 -0.00359 0.01413 0.01542 0.02265 Eigenvalues --- 0.02678 0.02919 0.03056 0.03467 0.04117 Eigenvalues --- 0.04502 0.04832 0.05702 0.06592 0.10817 Eigenvalues --- 0.11402 0.11743 0.12476 0.12713 0.12935 Eigenvalues --- 0.13311 0.14321 0.15509 0.16443 0.17552 Eigenvalues --- 0.21337 0.26350 0.27769 0.38856 0.38979 Eigenvalues --- 0.39348 0.39578 0.40040 0.40117 0.40584 Eigenvalues --- 0.40592 0.40710 0.41582 0.44075 0.57908 Eigenvalues --- 0.73828 0.752291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08940 -0.00162 -0.01284 0.51385 0.01482 R6 R7 R8 R9 R10 1 0.11047 -0.00020 -0.04843 -0.09284 -0.00028 R11 R12 R13 R14 R15 1 -0.07924 -0.00073 -0.01236 0.48336 -0.00096 R16 R17 R18 R19 R20 1 0.01116 0.01199 0.00003 0.00008 -0.11898 R21 R22 A1 A2 A3 1 -0.00612 0.00096 0.03349 0.04142 0.01302 A4 A5 A6 A7 A8 1 0.01615 0.01247 -0.01438 0.02163 -0.01743 A9 A10 A11 A12 A13 1 0.01697 0.02797 0.05218 0.00688 0.00802 A14 A15 A16 A17 A18 1 0.05241 0.03752 0.04578 0.04766 0.00957 D1 D2 D3 D4 D5 1 -0.00966 0.04993 -0.27201 -0.21241 -0.00889 D6 D7 D8 D9 D10 1 0.08199 -0.07228 0.01860 0.01266 0.28072 D11 D12 D13 D14 D15 1 -0.07330 0.19477 0.29646 -0.00777 0.00654 D16 1 -0.29770 RFO step: Lambda0=1.895064497D-04 Lambda=-1.10231026D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.262 Iteration 1 RMS(Cart)= 0.04884637 RMS(Int)= 0.00073232 Iteration 2 RMS(Cart)= 0.00090764 RMS(Int)= 0.00014544 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00014544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57771 0.00671 0.00000 -0.00050 -0.00042 2.57728 R2 2.02927 0.00052 0.00000 0.00076 0.00076 2.03003 R3 2.01912 0.00189 0.00000 0.00409 0.00425 2.02337 R4 4.12361 -0.00090 0.00000 0.06170 0.06195 4.18556 R5 4.51802 0.00228 0.00000 0.09870 0.09902 4.61704 R6 2.63158 0.00626 0.00000 0.01993 0.01985 2.65144 R7 2.02994 0.00010 0.00000 0.00087 0.00087 2.03081 R8 5.17894 0.00504 0.00000 0.16006 0.15985 5.33878 R9 2.57677 0.00860 0.00000 0.00056 0.00059 2.57736 R10 2.03010 0.00007 0.00000 0.00069 0.00069 2.03079 R11 5.19470 -0.00008 0.00000 0.16204 0.16188 5.35657 R12 2.02947 0.00038 0.00000 0.00021 0.00021 2.02968 R13 2.01893 0.00221 0.00000 0.00529 0.00529 2.02422 R14 4.11875 0.00338 0.00000 0.07409 0.07421 4.19296 R15 4.50273 0.00276 0.00000 0.09941 0.09953 4.60225 R16 4.51507 -0.00109 0.00000 0.03236 0.03194 4.54702 R17 4.51251 -0.00185 0.00000 0.02962 0.02961 4.54212 R18 2.02755 0.00051 0.00000 0.00094 0.00094 2.02850 R19 2.01683 -0.00011 0.00000 0.00162 0.00153 2.01836 R20 2.58991 0.00485 0.00000 -0.00512 -0.00503 2.58488 R21 2.01520 0.00137 0.00000 0.00517 0.00516 2.02036 R22 2.02810 0.00028 0.00000 0.00027 0.00027 2.02838 A1 2.09906 -0.00105 0.00000 -0.00577 -0.00588 2.09318 A2 2.12105 -0.00060 0.00000 -0.00669 -0.00694 2.11411 A3 1.99814 0.00048 0.00000 0.00334 0.00322 2.00136 A4 2.10245 0.01025 0.00000 0.02826 0.02813 2.13058 A5 2.07797 -0.00433 0.00000 -0.00815 -0.00809 2.06988 A6 2.07314 -0.00518 0.00000 -0.01722 -0.01724 2.05590 A7 2.10355 0.00921 0.00000 0.02393 0.02379 2.12735 A8 2.07076 -0.00442 0.00000 -0.01527 -0.01520 2.05556 A9 2.07717 -0.00428 0.00000 -0.00819 -0.00815 2.06902 A10 2.09978 -0.00119 0.00000 -0.00351 -0.00373 2.09605 A11 2.12537 -0.00139 0.00000 -0.01607 -0.01629 2.10908 A12 1.99726 0.00084 0.00000 0.00772 0.00749 2.00474 A13 2.02302 -0.00015 0.00000 -0.00491 -0.00506 2.01796 A14 2.10026 -0.00054 0.00000 -0.00429 -0.00443 2.09583 A15 2.09626 0.00031 0.00000 0.00187 0.00199 2.09824 A16 2.09486 0.00054 0.00000 0.00065 0.00060 2.09545 A17 2.10053 -0.00075 0.00000 -0.00558 -0.00574 2.09479 A18 2.02384 -0.00101 0.00000 -0.00481 -0.00498 2.01887 D1 -2.96584 -0.00308 0.00000 -0.01228 -0.01225 -2.97809 D2 -0.08645 -0.00070 0.00000 -0.00238 -0.00237 -0.08882 D3 0.57599 0.00026 0.00000 0.01391 0.01422 0.59021 D4 -2.82781 0.00264 0.00000 0.02380 0.02410 -2.80371 D5 -0.01002 0.00147 0.00000 0.00741 0.00755 -0.00247 D6 2.86116 0.00289 0.00000 0.00797 0.00797 2.86913 D7 -2.89012 -0.00102 0.00000 -0.00377 -0.00354 -2.89366 D8 -0.01894 0.00040 0.00000 -0.00321 -0.00312 -0.02206 D9 2.96569 0.00329 0.00000 0.00959 0.00950 2.97519 D10 -0.56383 -0.00185 0.00000 -0.02506 -0.02507 -0.58890 D11 0.09550 0.00188 0.00000 0.01008 0.01010 0.10559 D12 2.84916 -0.00326 0.00000 -0.02456 -0.02447 2.82469 D13 2.76080 -0.00410 0.00000 -0.03547 -0.03544 2.72536 D14 0.01084 -0.00029 0.00000 -0.00585 -0.00583 0.00501 D15 0.01013 -0.00295 0.00000 -0.01281 -0.01289 -0.00275 D16 -2.73983 0.00086 0.00000 0.01681 0.01673 -2.72310 Item Value Threshold Converged? Maximum Force 0.010247 0.000450 NO RMS Force 0.003308 0.000300 NO Maximum Displacement 0.135073 0.001800 NO RMS Displacement 0.049130 0.001200 NO Predicted change in Energy=-2.962144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086326 -0.033969 -0.017415 2 6 0 -0.000537 -0.215460 1.331501 3 6 0 1.131019 -0.192268 2.160765 4 6 0 2.384681 0.010678 1.663461 5 1 0 -0.807419 0.092224 -0.599912 6 1 0 0.933896 -0.384772 -0.569693 7 1 0 -0.965773 -0.145709 1.798776 8 1 0 0.974578 -0.085059 3.218545 9 1 0 3.209059 0.175608 2.331896 10 1 0 2.656951 -0.355469 0.694330 11 6 0 1.019256 1.973240 -0.098326 12 1 0 1.117945 1.902942 -1.164900 13 1 0 0.102984 2.394088 0.253965 14 6 0 2.134315 1.990611 0.693746 15 1 0 2.092262 2.428461 1.668197 16 1 0 3.109839 1.938578 0.249031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363840 0.000000 3 C 2.420932 1.403081 0.000000 4 C 2.847767 2.418802 1.363880 0.000000 5 H 1.074247 2.115676 3.385235 3.913951 0.000000 6 H 1.070723 2.125175 2.744324 2.692236 1.805718 7 H 2.101892 1.074659 2.128318 3.356831 2.415656 8 H 3.356045 2.128095 1.074647 2.101391 4.217529 9 H 3.913393 3.384558 2.117279 1.074060 4.973384 10 H 2.686644 2.736391 2.122625 1.071172 3.725232 11 C 2.214902 2.806206 3.131359 2.969837 2.669560 12 H 2.476405 3.459862 3.930664 3.631103 2.702765 13 H 2.443233 2.825162 3.373719 3.587961 2.618495 14 C 2.966299 3.135454 2.814908 2.218821 3.732455 15 H 3.595640 3.388730 2.834577 2.435406 4.360100 16 H 3.619885 3.935234 3.480081 2.498653 4.413008 6 7 8 9 10 6 H 0.000000 7 H 3.045577 0.000000 8 H 3.800293 2.405074 0.000000 9 H 3.729559 4.220982 2.418057 0.000000 10 H 2.137179 3.793143 3.045515 1.807896 0.000000 11 C 2.406178 3.468326 3.903873 3.732653 2.955205 12 H 2.371029 4.161998 4.815318 4.425384 3.305403 13 H 3.015111 3.158996 3.961639 4.345936 3.778456 14 C 2.946137 3.923710 3.468142 2.670739 2.403588 15 H 3.776803 3.999373 3.157622 2.600592 3.002924 16 H 3.286791 4.832865 4.180008 2.730611 2.380347 11 12 13 14 15 11 C 0.000000 12 H 1.073434 0.000000 13 H 1.068071 1.812332 0.000000 14 C 1.367858 2.120202 2.117193 0.000000 15 H 2.116405 3.041694 2.440996 1.069129 0.000000 16 H 2.119528 2.442972 3.041166 1.073372 1.813693 16 16 H 0.000000 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 -0.431264 -1.422212 0.498485 2 6 0 -1.282343 -0.701090 -0.286185 3 6 0 -1.283455 0.701984 -0.290485 4 6 0 -0.433722 1.425550 0.493463 5 1 0 -0.352524 -2.485531 0.367489 6 1 0 -0.134135 -1.067679 1.464130 7 1 0 -1.800263 -1.205056 -1.081589 8 1 0 -1.784547 1.199894 -1.100336 9 1 0 -0.349770 2.487845 0.358978 10 1 0 -0.141223 1.069484 1.460454 11 6 0 1.523398 -0.685167 -0.237623 12 1 0 2.037831 -1.234366 0.527883 13 1 0 1.357942 -1.211886 -1.151936 14 6 0 1.530567 0.682589 -0.222599 15 1 0 1.372821 1.228946 -1.127942 16 1 0 2.054779 1.208423 0.552532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4067304 3.6567824 2.3584016 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.7251813247 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= 4899809. SCF Done: E(RHF) = -231.602763226 A.U. after 13 cycles Convg = 0.4044D-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 -0.000593983 -0.005549130 -0.000711661 2 6 0.001237674 -0.000599738 0.003973937 3 6 -0.003620082 0.001467287 -0.000579737 4 6 0.000861991 -0.005643128 -0.000571740 5 1 -0.000058152 -0.000276977 -0.000113644 6 1 0.001053742 0.001515460 0.000062049 7 1 0.000046142 -0.000016396 0.000356945 8 1 -0.000422320 -0.001328544 0.000222723 9 1 0.000147000 -0.000233987 -0.000035641 10 1 0.000053059 0.001262190 -0.000438557 11 6 0.000870624 0.001815794 -0.001711913 12 1 -0.000201302 0.000227360 -0.000182745 13 1 -0.000771461 0.002457672 -0.000373946 14 6 0.000231540 0.003138153 -0.000061137 15 1 0.000795079 0.002502113 -0.000280350 16 1 0.000370449 -0.000738132 0.000445417 ------------------------------------------------------------------- Cartesian Forces: Max 0.005643128 RMS 0.001689310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003762195 RMS 0.001173984 Search for a saddle point. Step number 12 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 Eigenvalues --- -0.05184 0.00557 0.01420 0.01543 0.02273 Eigenvalues --- 0.02678 0.02921 0.03054 0.03558 0.04129 Eigenvalues --- 0.04543 0.04821 0.05653 0.06599 0.10797 Eigenvalues --- 0.11357 0.11721 0.12477 0.12811 0.12933 Eigenvalues --- 0.13342 0.14348 0.15536 0.16462 0.17562 Eigenvalues --- 0.21336 0.26348 0.27779 0.38909 0.39029 Eigenvalues --- 0.39452 0.39672 0.40041 0.40138 0.40592 Eigenvalues --- 0.40596 0.40712 0.41592 0.44532 0.57898 Eigenvalues --- 0.73967 0.752561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08702 -0.00104 -0.00905 0.54414 0.09838 R6 R7 R8 R9 R10 1 0.12869 0.00054 0.07183 -0.08981 0.00021 R11 R12 R13 R14 R15 1 0.05409 -0.00070 -0.00654 0.52993 0.07104 R16 R17 R18 R19 R20 1 0.04583 0.04124 0.00059 -0.00045 -0.11921 R21 R22 A1 A2 A3 1 -0.00201 0.00085 0.02886 0.03609 0.01684 A4 A5 A6 A7 A8 1 0.04236 0.00223 -0.03174 0.04283 -0.03246 A9 A10 A11 A12 A13 1 0.00690 0.02690 0.03787 0.01660 0.00603 A14 A15 A16 A17 A18 1 0.04868 0.04044 0.04615 0.04261 0.00986 D1 D2 D3 D4 D5 1 -0.01051 0.04407 -0.23714 -0.18255 -0.00468 D6 D7 D8 D9 D10 1 0.06896 -0.06342 0.01022 0.00962 0.23675 D11 D12 D13 D14 D15 1 -0.05877 0.16835 0.25978 -0.00932 -0.00511 D16 1 -0.27422 RFO step: Lambda0=2.460804731D-04 Lambda=-1.39977587D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.04133010 RMS(Int)= 0.00109116 Iteration 2 RMS(Cart)= 0.00165336 RMS(Int)= 0.00017657 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00017656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57728 0.00067 0.00000 0.01047 0.01044 2.58772 R2 2.03003 0.00008 0.00000 0.00054 0.00054 2.03057 R3 2.02337 0.00029 0.00000 0.00190 0.00190 2.02527 R4 4.18556 0.00254 0.00000 -0.02036 -0.02048 4.16508 R5 4.61704 0.00008 0.00000 0.08263 0.08252 4.69956 R6 2.65144 -0.00376 0.00000 -0.02899 -0.02892 2.62252 R7 2.03081 0.00011 0.00000 -0.00047 -0.00047 2.03034 R8 5.33878 0.00268 0.00000 0.16388 0.16403 5.50281 R9 2.57736 0.00104 0.00000 0.01187 0.01180 2.58916 R10 2.03079 0.00015 0.00000 -0.00002 -0.00002 2.03076 R11 5.35657 0.00157 0.00000 0.14765 0.14785 5.50442 R12 2.02968 0.00005 0.00000 0.00074 0.00074 2.03042 R13 2.02422 -0.00014 0.00000 -0.00143 -0.00160 2.02262 R14 4.19296 0.00182 0.00000 -0.03747 -0.03770 4.15527 R15 4.60225 0.00115 0.00000 0.14161 0.14130 4.74355 R16 4.54702 0.00005 0.00000 0.00556 0.00556 4.55258 R17 4.54212 0.00029 0.00000 0.02381 0.02422 4.56635 R18 2.02850 0.00015 0.00000 0.00027 0.00027 2.02876 R19 2.01836 0.00092 0.00000 0.00586 0.00587 2.02423 R20 2.58488 0.00172 0.00000 0.01339 0.01332 2.59819 R21 2.02036 -0.00006 0.00000 0.00237 0.00246 2.02282 R22 2.02838 0.00019 0.00000 0.00051 0.00051 2.02889 A1 2.09318 0.00016 0.00000 -0.00118 -0.00124 2.09194 A2 2.11411 0.00022 0.00000 -0.00059 -0.00065 2.11345 A3 2.00136 0.00009 0.00000 -0.00594 -0.00601 1.99535 A4 2.13058 -0.00245 0.00000 -0.02177 -0.02165 2.10893 A5 2.06988 0.00159 0.00000 0.00580 0.00576 2.07564 A6 2.05590 0.00106 0.00000 0.01485 0.01477 2.07068 A7 2.12735 -0.00209 0.00000 -0.01689 -0.01679 2.11056 A8 2.05556 0.00084 0.00000 0.01388 0.01388 2.06944 A9 2.06902 0.00154 0.00000 0.00403 0.00395 2.07297 A10 2.09605 -0.00006 0.00000 -0.00498 -0.00507 2.09098 A11 2.10908 0.00080 0.00000 0.00614 0.00621 2.11529 A12 2.00474 -0.00028 0.00000 -0.01043 -0.01054 1.99421 A13 2.01796 -0.00002 0.00000 -0.00828 -0.00864 2.00932 A14 2.09583 0.00043 0.00000 -0.00777 -0.00809 2.08774 A15 2.09824 -0.00031 0.00000 -0.00193 -0.00235 2.09589 A16 2.09545 0.00032 0.00000 0.00306 0.00254 2.09799 A17 2.09479 0.00057 0.00000 -0.00480 -0.00508 2.08972 A18 2.01887 -0.00054 0.00000 -0.01679 -0.01710 2.00177 D1 -2.97809 -0.00083 0.00000 -0.00137 -0.00143 -2.97952 D2 -0.08882 0.00029 0.00000 -0.00433 -0.00425 -0.09307 D3 0.59021 -0.00216 0.00000 0.02102 0.02094 0.61115 D4 -2.80371 -0.00104 0.00000 0.01807 0.01813 -2.78558 D5 -0.00247 0.00019 0.00000 0.00683 0.00697 0.00450 D6 2.86913 0.00170 0.00000 0.01196 0.01214 2.88127 D7 -2.89366 -0.00099 0.00000 0.01095 0.01099 -2.88267 D8 -0.02206 0.00052 0.00000 0.01608 0.01617 -0.00590 D9 2.97519 0.00088 0.00000 0.00091 0.00092 2.97611 D10 -0.58890 0.00207 0.00000 -0.02700 -0.02664 -0.61554 D11 0.10559 -0.00053 0.00000 -0.00568 -0.00573 0.09986 D12 2.82469 0.00066 0.00000 -0.03360 -0.03329 2.79140 D13 2.72536 0.00021 0.00000 -0.05377 -0.05367 2.67169 D14 0.00501 -0.00061 0.00000 0.00034 0.00038 0.00539 D15 -0.00275 -0.00007 0.00000 -0.00208 -0.00217 -0.00492 D16 -2.72310 -0.00089 0.00000 0.05203 0.05188 -2.67122 Item Value Threshold Converged? Maximum Force 0.003762 0.000450 NO RMS Force 0.001174 0.000300 NO Maximum Displacement 0.139405 0.001800 NO RMS Displacement 0.042190 0.001200 NO Predicted change in Energy=-5.969926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098769 -0.032416 0.000946 2 6 0 -0.003652 -0.225026 1.352822 3 6 0 1.124110 -0.206633 2.161368 4 6 0 2.368220 0.009730 1.629755 5 1 0 -0.789293 0.099551 -0.589436 6 1 0 0.943351 -0.398615 -0.547854 7 1 0 -0.970568 -0.154774 1.815962 8 1 0 0.993057 -0.117131 3.224219 9 1 0 3.206640 0.172438 2.281699 10 1 0 2.630033 -0.363875 0.661524 11 6 0 1.019330 1.967579 -0.101516 12 1 0 1.153299 1.869661 -1.162190 13 1 0 0.109773 2.446503 0.199744 14 6 0 2.119557 1.997209 0.722489 15 1 0 2.072961 2.502230 1.665149 16 1 0 3.103794 1.927294 0.299285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369363 0.000000 3 C 2.397727 1.387779 0.000000 4 C 2.793779 2.399496 1.370122 0.000000 5 H 1.074533 2.120130 3.364786 3.860410 0.000000 6 H 1.071728 2.130615 2.722024 2.634195 1.803318 7 H 2.110151 1.074412 2.123598 3.348020 2.425589 8 H 3.346104 2.123016 1.074634 2.109379 4.215174 9 H 3.860396 3.365526 2.120167 1.074454 4.920997 10 H 2.636954 2.726439 2.131211 1.070326 3.670349 11 C 2.204067 2.822961 3.139876 2.941085 2.645508 12 H 2.466337 3.471532 3.918914 3.567960 2.689795 13 H 2.486903 2.911962 3.451953 3.617096 2.634257 14 C 2.953572 3.137462 2.813932 2.198873 3.712636 15 H 3.618209 3.442063 2.912816 2.510177 4.364461 16 H 3.599950 3.924110 3.455452 2.447095 4.391650 6 7 8 9 10 6 H 0.000000 7 H 3.051258 0.000000 8 H 3.782888 2.416698 0.000000 9 H 3.668099 4.215809 2.423251 0.000000 10 H 2.075741 3.786922 3.050898 1.801408 0.000000 11 C 2.409121 3.484365 3.925203 3.699536 2.934667 12 H 2.359356 4.180734 4.818050 4.353981 3.239655 13 H 3.057524 3.247451 4.062002 4.369954 3.803049 14 C 2.955877 3.921172 3.463826 2.634896 2.416406 15 H 3.819464 4.042955 3.233874 2.663324 3.087418 16 H 3.285576 4.820346 4.146097 2.649540 2.367514 11 12 13 14 15 11 C 0.000000 12 H 1.073575 0.000000 13 H 1.071178 1.810127 0.000000 14 C 1.374904 2.121777 2.124703 0.000000 15 H 2.125346 3.039699 2.450433 1.070432 0.000000 16 H 2.123029 2.437962 3.040337 1.073644 1.805202 16 16 H 0.000000 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 -0.450300 -1.394797 0.493037 2 6 0 -1.303428 -0.675175 -0.300357 3 6 0 -1.282348 0.712420 -0.292095 4 6 0 -0.404652 1.398582 0.505442 5 1 0 -0.373270 -2.459256 0.368081 6 1 0 -0.169895 -1.043057 1.465793 7 1 0 -1.820674 -1.177631 -1.096822 8 1 0 -1.779723 1.238697 -1.086128 9 1 0 -0.295520 2.461083 0.388680 10 1 0 -0.132679 1.032336 1.473684 11 6 0 1.518212 -0.705472 -0.219495 12 1 0 2.008875 -1.228150 0.579643 13 1 0 1.425622 -1.255969 -1.133716 14 6 0 1.530787 0.669208 -0.240969 15 1 0 1.452738 1.194036 -1.170641 16 1 0 2.034896 1.209318 0.538047 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4832408 3.6313926 2.3775573 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 228.0694277535 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= 4899809. SCF Done: E(RHF) = -231.602811513 A.U. after 13 cycles Convg = 0.3364D-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 -0.002458804 0.003051109 -0.005286681 2 6 -0.002306235 0.000356799 0.000374529 3 6 0.000477839 0.001374769 0.002942834 4 6 0.004974311 0.004091447 0.002592312 5 1 -0.000295066 -0.001227898 0.000063366 6 1 0.000182109 0.001180817 0.000739905 7 1 0.000053966 -0.000623771 0.000160641 8 1 -0.000126058 -0.001032569 -0.000045364 9 1 0.000085226 -0.001482446 0.000548120 10 1 -0.000719286 0.001144928 -0.001149601 11 6 -0.003688421 -0.003196052 -0.002137362 12 1 -0.000034684 0.000521064 -0.000267888 13 1 0.000190140 0.000034814 0.000038816 14 6 0.004407431 -0.004093691 0.001074758 15 1 -0.000820659 -0.000926119 0.001159369 16 1 0.000078191 0.000826797 -0.000807753 ------------------------------------------------------------------- Cartesian Forces: Max 0.005286681 RMS 0.001983950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006480291 RMS 0.002100573 Search for a saddle point. Step number 13 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.05300 0.00360 0.01497 0.01696 0.02398 Eigenvalues --- 0.02690 0.02930 0.03049 0.03636 0.04117 Eigenvalues --- 0.04532 0.04812 0.05697 0.06632 0.10625 Eigenvalues --- 0.11256 0.11660 0.12476 0.12878 0.12917 Eigenvalues --- 0.13482 0.14383 0.15522 0.16395 0.17552 Eigenvalues --- 0.21334 0.26346 0.27741 0.38898 0.38981 Eigenvalues --- 0.39361 0.39607 0.40036 0.40117 0.40591 Eigenvalues --- 0.40601 0.40710 0.41600 0.44732 0.58006 Eigenvalues --- 0.74125 0.752771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08903 -0.00101 -0.00935 0.54021 0.06216 R6 R7 R8 R9 R10 1 0.12446 0.00054 0.01525 -0.09168 0.00029 R11 R12 R13 R14 R15 1 -0.00949 -0.00088 -0.00786 0.52205 0.03692 R16 R17 R18 R19 R20 1 0.04530 0.03969 0.00046 -0.00211 -0.12087 R21 R22 A1 A2 A3 1 -0.00509 0.00062 0.03049 0.04127 0.01746 A4 A5 A6 A7 A8 1 0.03869 0.00370 -0.02956 0.03851 -0.03078 A9 A10 A11 A12 A13 1 0.00786 0.02946 0.04246 0.01783 0.01290 A14 A15 A16 A17 A18 1 0.05423 0.04712 0.05492 0.04946 0.01422 D1 D2 D3 D4 D5 1 -0.00740 0.04563 -0.24164 -0.18861 -0.00436 D6 D7 D8 D9 D10 1 0.06352 -0.06197 0.00592 0.00570 0.24112 D11 D12 D13 D14 D15 1 -0.05660 0.17882 0.27549 -0.01062 -0.00482 D16 1 -0.29094 RFO step: Lambda0=1.422862724D-05 Lambda=-1.30910902D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09118280 RMS(Int)= 0.00381211 Iteration 2 RMS(Cart)= 0.00561043 RMS(Int)= 0.00050169 Iteration 3 RMS(Cart)= 0.00001583 RMS(Int)= 0.00050150 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58772 0.00469 0.00000 0.00365 0.00382 2.59154 R2 2.03057 0.00006 0.00000 -0.00069 -0.00069 2.02989 R3 2.02527 0.00030 0.00000 -0.00107 -0.00088 2.02439 R4 4.16508 -0.00042 0.00000 0.01166 0.01227 4.17736 R5 4.69956 0.00029 0.00000 0.13807 0.13881 4.83838 R6 2.62252 0.00648 0.00000 0.02348 0.02316 2.64568 R7 2.03034 -0.00002 0.00000 0.00061 0.00061 2.03095 R8 5.50281 -0.00085 0.00000 0.06862 0.06790 5.57071 R9 2.58916 0.00425 0.00000 0.00055 0.00093 2.59008 R10 2.03076 -0.00012 0.00000 -0.00048 -0.00048 2.03028 R11 5.50442 -0.00070 0.00000 0.18390 0.18297 5.68739 R12 2.03042 0.00017 0.00000 0.00028 0.00028 2.03070 R13 2.02262 0.00172 0.00000 0.00670 0.00716 2.02978 R14 4.15527 0.00219 0.00000 0.05815 0.05900 4.21427 R15 4.74355 -0.00209 0.00000 -0.02289 -0.02167 4.72187 R16 4.55258 -0.00231 0.00000 -0.01929 -0.01976 4.53282 R17 4.56635 -0.00303 0.00000 -0.09237 -0.09368 4.47267 R18 2.02876 0.00021 0.00000 -0.00005 -0.00005 2.02872 R19 2.02423 -0.00004 0.00000 0.00247 0.00231 2.02654 R20 2.59819 0.00398 0.00000 0.00540 0.00571 2.60390 R21 2.02282 0.00183 0.00000 0.00620 0.00593 2.02875 R22 2.02889 0.00034 0.00000 0.00095 0.00095 2.02984 A1 2.09194 -0.00025 0.00000 -0.00029 -0.00034 2.09161 A2 2.11345 -0.00102 0.00000 -0.01453 -0.01475 2.09870 A3 1.99535 0.00046 0.00000 0.00823 0.00818 2.00353 A4 2.10893 0.00581 0.00000 0.02155 0.02093 2.12986 A5 2.07564 -0.00255 0.00000 -0.00492 -0.00470 2.07095 A6 2.07068 -0.00294 0.00000 -0.01403 -0.01381 2.05687 A7 2.11056 0.00542 0.00000 0.02146 0.02055 2.13111 A8 2.06944 -0.00270 0.00000 -0.01077 -0.01103 2.05841 A9 2.07297 -0.00231 0.00000 0.00079 0.00075 2.07372 A10 2.09098 -0.00045 0.00000 -0.00069 -0.00070 2.09028 A11 2.11529 -0.00122 0.00000 -0.01251 -0.01305 2.10224 A12 1.99421 0.00067 0.00000 0.00773 0.00773 2.00193 A13 2.00932 -0.00022 0.00000 -0.00993 -0.01068 1.99864 A14 2.08774 -0.00003 0.00000 -0.00561 -0.00627 2.08147 A15 2.09589 -0.00013 0.00000 -0.00780 -0.00788 2.08801 A16 2.09799 -0.00130 0.00000 -0.01655 -0.01606 2.08193 A17 2.08972 -0.00050 0.00000 -0.01303 -0.01352 2.07619 A18 2.00177 0.00093 0.00000 0.01543 0.01487 2.01664 D1 -2.97952 -0.00167 0.00000 -0.01316 -0.01295 -2.99247 D2 -0.09307 -0.00064 0.00000 -0.00363 -0.00382 -0.09689 D3 0.61115 0.00030 0.00000 0.00173 0.00229 0.61344 D4 -2.78558 0.00132 0.00000 0.01126 0.01142 -2.77416 D5 0.00450 -0.00014 0.00000 -0.01722 -0.01747 -0.01297 D6 2.88127 0.00127 0.00000 0.03208 0.03139 2.91266 D7 -2.88267 -0.00121 0.00000 -0.02800 -0.02777 -2.91044 D8 -0.00590 0.00020 0.00000 0.02129 0.02108 0.01519 D9 2.97611 0.00210 0.00000 0.02813 0.02806 3.00417 D10 -0.61554 -0.00031 0.00000 0.01603 0.01492 -0.60062 D11 0.09986 0.00075 0.00000 -0.01956 -0.01950 0.08036 D12 2.79140 -0.00167 0.00000 -0.03166 -0.03264 2.75876 D13 2.67169 -0.00135 0.00000 -0.05239 -0.05207 2.61962 D14 0.00539 0.00048 0.00000 -0.02279 -0.02280 -0.01741 D15 -0.00492 -0.00038 0.00000 0.00677 0.00688 0.00196 D16 -2.67122 0.00145 0.00000 0.03637 0.03616 -2.63507 Item Value Threshold Converged? Maximum Force 0.006480 0.000450 NO RMS Force 0.002101 0.000300 NO Maximum Displacement 0.313028 0.001800 NO RMS Displacement 0.094655 0.001200 NO Predicted change in Energy=-6.995728D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093150 -0.033248 -0.022458 2 6 0 -0.010809 -0.252756 1.327246 3 6 0 1.103361 -0.212700 2.174074 4 6 0 2.367102 0.033389 1.703989 5 1 0 -0.795405 0.064322 -0.618103 6 1 0 0.958817 -0.366585 -0.558283 7 1 0 -0.985778 -0.233098 1.779023 8 1 0 0.929276 -0.178717 3.233711 9 1 0 3.174699 0.181603 2.397235 10 1 0 2.666376 -0.321783 0.735479 11 6 0 1.000910 1.981740 -0.071268 12 1 0 1.047199 1.904556 -1.141039 13 1 0 0.142465 2.506212 0.300265 14 6 0 2.172124 1.991455 0.654568 15 1 0 2.208377 2.524253 1.585893 16 1 0 3.107518 1.905080 0.133637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371383 0.000000 3 C 2.424352 1.400035 0.000000 4 C 2.855857 2.424515 1.370613 0.000000 5 H 1.074170 2.121440 3.387964 3.923585 0.000000 6 H 1.071261 2.123287 2.740501 2.694646 1.807361 7 H 2.109351 1.074734 2.126261 3.364291 2.422997 8 H 3.364953 2.126934 1.074379 2.110067 4.227299 9 H 3.923904 3.388363 2.120310 1.074602 4.986756 10 H 2.698002 2.742676 2.127080 1.074115 3.737002 11 C 2.210563 2.823542 3.141277 2.968853 2.683704 12 H 2.432389 3.444678 3.933942 3.652067 2.656146 13 H 2.560359 2.947895 3.439035 3.610305 2.772333 14 C 2.979920 3.202214 2.882611 2.230094 3.760288 15 H 3.688060 3.564191 3.009639 2.498708 4.464478 16 H 3.587185 3.975540 3.558794 2.552929 4.380218 6 7 8 9 10 6 H 0.000000 7 H 3.043397 0.000000 8 H 3.796759 2.405516 0.000000 9 H 3.734398 4.226551 2.423107 0.000000 10 H 2.142798 3.799353 3.046169 1.809205 0.000000 11 C 2.398663 3.503714 3.949126 3.749581 2.954798 12 H 2.346379 4.150822 4.846893 4.473724 3.331612 13 H 3.107490 3.311114 4.053766 4.358386 3.815376 14 C 2.916072 4.023106 3.592533 2.705107 2.366833 15 H 3.809965 4.224087 3.414301 2.660838 3.005476 16 H 3.202519 4.902466 4.324050 2.845832 2.348561 11 12 13 14 15 11 C 0.000000 12 H 1.073550 0.000000 13 H 1.072397 1.804963 0.000000 14 C 1.377924 2.120664 2.123681 0.000000 15 H 2.120962 3.027956 2.433343 1.073570 0.000000 16 H 2.117938 2.422750 3.029961 1.074147 1.816832 16 16 H 0.000000 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 -0.467353 -1.407034 0.499348 2 6 0 -1.331470 -0.666541 -0.265939 3 6 0 -1.287577 0.732555 -0.292407 4 6 0 -0.388807 1.447410 0.455775 5 1 0 -0.438489 -2.475323 0.390873 6 1 0 -0.145085 -1.043569 1.454145 7 1 0 -1.902325 -1.165450 -1.027693 8 1 0 -1.837900 1.238932 -1.063781 9 1 0 -0.301156 2.508942 0.313514 10 1 0 -0.088955 1.098314 1.426313 11 6 0 1.491306 -0.732029 -0.271761 12 1 0 1.964102 -1.345647 0.471507 13 1 0 1.402082 -1.191215 -1.236760 14 6 0 1.591170 0.638946 -0.176204 15 1 0 1.576380 1.230286 -1.072112 16 1 0 2.127731 1.064888 0.651121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4242449 3.5711320 2.3116464 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 226.5328811852 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= 4899809. SCF Done: E(RHF) = -231.601984684 A.U. after 13 cycles Convg = 0.7114D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002377792 -0.000777851 0.002933748 2 6 0.002995623 0.002939212 0.003099966 3 6 -0.002482280 0.000106723 -0.002640762 4 6 0.000374404 -0.002953422 -0.004825798 5 1 0.000091853 0.000432708 -0.000140111 6 1 0.000463828 0.001519621 -0.000491754 7 1 0.000078582 0.000048159 0.000177259 8 1 -0.000275080 0.001004029 0.000026375 9 1 -0.000070258 0.000600313 -0.000628995 10 1 -0.000477636 0.000813334 0.002063013 11 6 0.002282795 0.002985300 -0.003992945 12 1 0.000151154 0.000225597 -0.000480519 13 1 -0.001397554 -0.004501807 0.001283236 14 6 -0.005577463 0.002869113 0.002171179 15 1 0.000838170 -0.002019876 -0.000885868 16 1 0.000626069 -0.003291153 0.002331975 ------------------------------------------------------------------- Cartesian Forces: Max 0.005577463 RMS 0.002130724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006810935 RMS 0.002371569 Search for a saddle point. Step number 14 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.05293 -0.00257 0.01497 0.01881 0.02576 Eigenvalues --- 0.02860 0.02933 0.03048 0.03623 0.04113 Eigenvalues --- 0.04551 0.04800 0.05749 0.07532 0.10739 Eigenvalues --- 0.11286 0.11632 0.12475 0.12921 0.12978 Eigenvalues --- 0.13934 0.15043 0.15576 0.16492 0.17692 Eigenvalues --- 0.21338 0.26300 0.28184 0.38932 0.39039 Eigenvalues --- 0.39434 0.39789 0.40039 0.40172 0.40609 Eigenvalues --- 0.40617 0.40705 0.41645 0.45079 0.58064 Eigenvalues --- 0.74259 0.752521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08788 -0.00111 -0.00893 0.54304 0.07832 R6 R7 R8 R9 R10 1 0.12479 0.00059 0.01728 -0.09180 0.00027 R11 R12 R13 R14 R15 1 0.00529 -0.00082 -0.00703 0.52818 0.03740 R16 R17 R18 R19 R20 1 0.04120 0.03364 0.00034 -0.00240 -0.11909 R21 R22 A1 A2 A3 1 -0.00534 0.00070 0.03141 0.04119 0.01899 A4 A5 A6 A7 A8 1 0.03843 0.00375 -0.03030 0.03762 -0.03204 A9 A10 A11 A12 A13 1 0.00725 0.03008 0.04336 0.01913 0.01644 A14 A15 A16 A17 A18 1 0.05787 0.05346 0.05781 0.05082 0.01901 D1 D2 D3 D4 D5 1 -0.00725 0.04466 -0.23623 -0.18433 -0.00504 D6 D7 D8 D9 D10 1 0.06398 -0.06103 0.00799 0.00729 0.23979 D11 D12 D13 D14 D15 1 -0.05769 0.17481 0.26989 -0.01137 -0.00396 D16 1 -0.28521 RFO step: Lambda0=3.574428956D-06 Lambda=-2.81123510D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.170 Iteration 1 RMS(Cart)= 0.03741614 RMS(Int)= 0.00086226 Iteration 2 RMS(Cart)= 0.00097506 RMS(Int)= 0.00008880 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00008880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59154 -0.00232 0.00000 -0.00387 -0.00387 2.58766 R2 2.02989 0.00004 0.00000 -0.00017 -0.00017 2.02971 R3 2.02439 -0.00011 0.00000 -0.00008 -0.00005 2.02434 R4 4.17736 -0.00141 0.00000 -0.01834 -0.01837 4.15899 R5 4.83838 -0.00423 0.00000 -0.09419 -0.09420 4.74417 R6 2.64568 -0.00681 0.00000 0.00253 0.00256 2.64825 R7 2.03095 0.00000 0.00000 0.00019 0.00019 2.03114 R8 5.57071 0.00411 0.00000 -0.18147 -0.18142 5.38930 R9 2.59008 0.00051 0.00000 -0.00466 -0.00471 2.58537 R10 2.03028 0.00010 0.00000 0.00048 0.00048 2.03076 R11 5.68739 -0.00611 0.00000 -0.16906 -0.16896 5.51844 R12 2.03070 -0.00038 0.00000 0.00029 0.00029 2.03099 R13 2.02978 -0.00298 0.00000 0.00208 0.00199 2.03177 R14 4.21427 -0.00266 0.00000 -0.00749 -0.00760 4.20666 R15 4.72187 0.00315 0.00000 -0.11231 -0.11247 4.60940 R16 4.53282 0.00066 0.00000 0.01840 0.01834 4.55116 R17 4.47267 0.00206 0.00000 0.03121 0.03145 4.50411 R18 2.02872 0.00047 0.00000 -0.00106 -0.00106 2.02766 R19 2.02654 0.00032 0.00000 -0.00407 -0.00407 2.02246 R20 2.60390 -0.00052 0.00000 -0.00354 -0.00356 2.60034 R21 2.02875 -0.00137 0.00000 -0.00479 -0.00475 2.02400 R22 2.02984 -0.00032 0.00000 -0.00015 -0.00015 2.02969 A1 2.09161 0.00003 0.00000 0.00128 0.00127 2.09288 A2 2.09870 0.00143 0.00000 0.00102 0.00099 2.09969 A3 2.00353 -0.00047 0.00000 0.00175 0.00174 2.00526 A4 2.12986 -0.00331 0.00000 -0.00032 -0.00027 2.12959 A5 2.07095 0.00200 0.00000 -0.00092 -0.00095 2.06999 A6 2.05687 0.00155 0.00000 -0.00123 -0.00129 2.05558 A7 2.13111 -0.00511 0.00000 0.00552 0.00555 2.13665 A8 2.05841 0.00241 0.00000 -0.00342 -0.00343 2.05498 A9 2.07372 0.00234 0.00000 -0.00423 -0.00428 2.06944 A10 2.09028 0.00065 0.00000 -0.00321 -0.00323 2.08706 A11 2.10224 0.00078 0.00000 0.00803 0.00810 2.11035 A12 2.00193 -0.00044 0.00000 -0.00171 -0.00173 2.00021 A13 1.99864 0.00119 0.00000 0.00944 0.00924 2.00788 A14 2.08147 0.00080 0.00000 0.00717 0.00699 2.08846 A15 2.08801 -0.00022 0.00000 -0.00019 -0.00037 2.08764 A16 2.08193 0.00295 0.00000 -0.00408 -0.00430 2.07763 A17 2.07619 0.00165 0.00000 0.00307 0.00299 2.07919 A18 2.01664 -0.00310 0.00000 0.01458 0.01449 2.03113 D1 -2.99247 -0.00027 0.00000 0.01048 0.01045 -2.98201 D2 -0.09689 0.00115 0.00000 -0.00142 -0.00139 -0.09827 D3 0.61344 -0.00259 0.00000 0.00009 0.00011 0.61356 D4 -2.77416 -0.00117 0.00000 -0.01181 -0.01173 -2.78589 D5 -0.01297 0.00248 0.00000 -0.00960 -0.00949 -0.02246 D6 2.91266 0.00094 0.00000 -0.02150 -0.02138 2.89128 D7 -2.91044 0.00100 0.00000 0.00217 0.00222 -2.90822 D8 0.01519 -0.00054 0.00000 -0.00973 -0.00968 0.00551 D9 3.00417 -0.00138 0.00000 -0.00182 -0.00181 3.00236 D10 -0.60062 0.00095 0.00000 0.00535 0.00555 -0.59508 D11 0.08036 0.00017 0.00000 0.01008 0.01007 0.09043 D12 2.75876 0.00250 0.00000 0.01724 0.01742 2.77618 D13 2.61962 0.00070 0.00000 0.04973 0.04976 2.66938 D14 -0.01741 -0.00166 0.00000 0.01623 0.01627 -0.00114 D15 0.00196 -0.00337 0.00000 0.01239 0.01231 0.01427 D16 -2.63507 -0.00573 0.00000 -0.02111 -0.02118 -2.65625 Item Value Threshold Converged? Maximum Force 0.006811 0.000450 NO RMS Force 0.002372 0.000300 NO Maximum Displacement 0.118909 0.001800 NO RMS Displacement 0.037221 0.001200 NO Predicted change in Energy=-5.635350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097697 -0.037595 -0.034566 2 6 0 -0.009161 -0.235472 1.316174 3 6 0 1.105490 -0.189339 2.164303 4 6 0 2.373045 0.029908 1.698484 5 1 0 -0.788522 0.066203 -0.632468 6 1 0 0.961442 -0.384223 -0.564976 7 1 0 -0.983839 -0.191621 1.767119 8 1 0 0.926955 -0.117751 3.221581 9 1 0 3.175452 0.184596 2.396563 10 1 0 2.680826 -0.342985 0.738167 11 6 0 0.999021 1.970073 -0.058900 12 1 0 1.026231 1.913570 -1.130055 13 1 0 0.129586 2.443411 0.347858 14 6 0 2.176900 1.985027 0.652338 15 1 0 2.199114 2.461329 1.611403 16 1 0 3.109144 1.938595 0.120941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369333 0.000000 3 C 2.423571 1.401392 0.000000 4 C 2.860984 2.427240 1.368120 0.000000 5 H 1.074078 2.120286 3.387404 3.928124 0.000000 6 H 1.071233 2.122009 2.740017 2.699515 1.808262 7 H 2.107015 1.074835 2.126748 3.364886 2.421289 8 H 3.361040 2.126205 1.074633 2.105422 4.222605 9 H 3.928401 3.389021 2.116250 1.074756 4.990204 10 H 2.713473 2.753486 2.130530 1.075169 3.752659 11 C 2.200843 2.787775 3.101133 2.956447 2.673764 12 H 2.422668 3.416791 3.909131 3.655507 2.636985 13 H 2.510509 2.851894 3.344134 3.561221 2.730399 14 C 2.980927 3.185932 2.856891 2.226070 3.758502 15 H 3.656472 3.498053 2.920231 2.439189 4.438193 16 H 3.605319 3.984844 3.566239 2.583326 4.389223 6 7 8 9 10 6 H 0.000000 7 H 3.043005 0.000000 8 H 3.796079 2.402509 0.000000 9 H 3.741137 4.223440 2.414085 0.000000 10 H 2.157814 3.809386 3.048629 1.809219 0.000000 11 C 2.408368 3.455286 3.889185 3.735516 2.968841 12 H 2.367143 4.106803 4.803422 4.477225 3.364518 13 H 3.085573 3.193339 3.931111 4.310074 3.798048 14 C 2.927890 3.996350 3.547541 2.698329 2.383474 15 H 3.790201 4.146515 3.295863 2.598697 2.976367 16 H 3.237065 4.899004 4.313291 2.873912 2.402089 11 12 13 14 15 11 C 0.000000 12 H 1.072990 0.000000 13 H 1.070242 1.808018 0.000000 14 C 1.376038 2.122751 2.119981 0.000000 15 H 2.114584 3.031714 2.424833 1.071057 0.000000 16 H 2.118006 2.429844 3.030527 1.074066 1.822877 16 16 H 0.000000 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 -0.509050 -1.395582 0.510066 2 6 0 -1.336363 -0.630081 -0.267515 3 6 0 -1.244532 0.767983 -0.297245 4 6 0 -0.343421 1.460243 0.464679 5 1 0 -0.506934 -2.463932 0.399306 6 1 0 -0.186725 -1.040941 1.468125 7 1 0 -1.905046 -1.111285 -1.042314 8 1 0 -1.751988 1.285861 -1.090420 9 1 0 -0.222326 2.517411 0.313583 10 1 0 -0.066264 1.113372 1.443889 11 6 0 1.447829 -0.770820 -0.279874 12 1 0 1.912536 -1.416006 0.440606 13 1 0 1.280548 -1.211078 -1.240920 14 6 0 1.604296 0.592211 -0.174310 15 1 0 1.542409 1.192703 -1.059037 16 1 0 2.191235 0.990172 0.632378 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4021066 3.6294478 2.3390489 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.1389488319 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= 4899809. SCF Done: E(RHF) = -231.601889783 A.U. after 12 cycles Convg = 0.9445D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002790801 -0.002179671 0.002548394 2 6 0.003483482 0.002300432 0.004935664 3 6 -0.004518258 -0.001518392 -0.001519868 4 6 0.001957664 -0.004343866 -0.005383354 5 1 0.000030333 0.000270118 -0.000211256 6 1 0.000685174 0.001868688 -0.000711977 7 1 0.000116040 -0.000124955 0.000271346 8 1 -0.000299901 0.000141781 0.000015059 9 1 -0.000003694 0.000722388 -0.000801253 10 1 -0.001179963 0.001351536 0.002297494 11 6 0.001944571 0.002649247 -0.004623114 12 1 0.000415865 0.001680086 -0.000862120 13 1 -0.001572643 -0.002109882 0.000284536 14 6 -0.007183339 0.001605615 0.002164248 15 1 0.002333130 0.001739339 -0.001373850 16 1 0.001000737 -0.004052464 0.002970049 ------------------------------------------------------------------- Cartesian Forces: Max 0.007183339 RMS 0.002459574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008005407 RMS 0.002900307 Search for a saddle point. Step number 15 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 Eigenvalues --- -0.05274 0.01057 0.01521 0.01770 0.02475 Eigenvalues --- 0.02724 0.02933 0.03058 0.03423 0.04129 Eigenvalues --- 0.04603 0.04812 0.05576 0.08349 0.10820 Eigenvalues --- 0.11451 0.11754 0.12483 0.12932 0.13024 Eigenvalues --- 0.13882 0.15566 0.16151 0.16483 0.17720 Eigenvalues --- 0.21371 0.26387 0.28918 0.38942 0.39019 Eigenvalues --- 0.39367 0.39753 0.40043 0.40162 0.40603 Eigenvalues --- 0.40631 0.40708 0.41665 0.45754 0.58158 Eigenvalues --- 0.74484 0.752881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08900 -0.00132 -0.00993 0.53795 0.08512 R6 R7 R8 R9 R10 1 0.11986 0.00061 0.01313 -0.09129 0.00039 R11 R12 R13 R14 R15 1 0.01182 -0.00108 -0.01008 0.51692 0.02524 R16 R17 R18 R19 R20 1 0.04046 0.02272 0.00015 -0.00135 -0.11914 R21 R22 A1 A2 A3 1 -0.00690 0.00065 0.03184 0.03962 0.01939 A4 A5 A6 A7 A8 1 0.03728 0.00528 -0.02942 0.03811 -0.03131 A9 A10 A11 A12 A13 1 0.00767 0.02894 0.04539 0.01810 0.01573 A14 A15 A16 A17 A18 1 0.05938 0.04470 0.05569 0.05147 0.01699 D1 D2 D3 D4 D5 1 -0.00876 0.04610 -0.24173 -0.18687 -0.00715 D6 D7 D8 D9 D10 1 0.06680 -0.06637 0.00759 0.01084 0.24778 D11 D12 D13 D14 D15 1 -0.05889 0.17805 0.27183 -0.02045 -0.00713 D16 1 -0.29940 RFO step: Lambda0=4.080255247D-06 Lambda=-2.43783775D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07141096 RMS(Int)= 0.00276236 Iteration 2 RMS(Cart)= 0.00459043 RMS(Int)= 0.00020792 Iteration 3 RMS(Cart)= 0.00000806 RMS(Int)= 0.00020780 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58766 -0.00171 0.00000 0.00093 0.00106 2.58873 R2 2.02971 0.00012 0.00000 0.00055 0.00055 2.03026 R3 2.02434 -0.00002 0.00000 0.00009 0.00034 2.02468 R4 4.15899 -0.00199 0.00000 0.00543 0.00581 4.16480 R5 4.74417 -0.00417 0.00000 -0.04714 -0.04661 4.69756 R6 2.64825 -0.00765 0.00000 -0.01396 -0.01410 2.63414 R7 2.03114 0.00000 0.00000 -0.00055 -0.00055 2.03059 R8 5.38930 0.00801 0.00000 0.08891 0.08854 5.47784 R9 2.58537 0.00170 0.00000 0.00375 0.00382 2.58919 R10 2.03076 0.00007 0.00000 -0.00021 -0.00021 2.03055 R11 5.51844 -0.00566 0.00000 -0.02458 -0.02488 5.49356 R12 2.03099 -0.00042 0.00000 -0.00080 -0.00080 2.03019 R13 2.03177 -0.00342 0.00000 -0.00746 -0.00742 2.02436 R14 4.20666 -0.00184 0.00000 -0.03419 -0.03394 4.17272 R15 4.60940 0.00443 0.00000 0.08528 0.08555 4.69495 R16 4.55116 0.00079 0.00000 -0.02528 -0.02591 4.52525 R17 4.50411 0.00153 0.00000 0.00988 0.00976 4.51387 R18 2.02766 0.00078 0.00000 0.00149 0.00149 2.02914 R19 2.02246 0.00050 0.00000 0.00124 0.00109 2.02355 R20 2.60034 -0.00002 0.00000 -0.00052 -0.00039 2.59995 R21 2.02400 -0.00085 0.00000 0.00061 0.00056 2.02457 R22 2.02969 -0.00043 0.00000 -0.00055 -0.00055 2.02914 A1 2.09288 -0.00008 0.00000 -0.00159 -0.00159 2.09129 A2 2.09969 0.00178 0.00000 0.00886 0.00863 2.10832 A3 2.00526 -0.00058 0.00000 -0.00549 -0.00548 1.99979 A4 2.12959 -0.00328 0.00000 -0.00780 -0.00804 2.12155 A5 2.06999 0.00226 0.00000 0.00360 0.00370 2.07369 A6 2.05558 0.00150 0.00000 0.00789 0.00789 2.06347 A7 2.13665 -0.00686 0.00000 -0.01553 -0.01579 2.12086 A8 2.05498 0.00321 0.00000 0.00909 0.00917 2.06415 A9 2.06944 0.00326 0.00000 0.00426 0.00433 2.07376 A10 2.08706 0.00120 0.00000 0.00524 0.00524 2.09230 A11 2.11035 -0.00004 0.00000 -0.00320 -0.00325 2.10710 A12 2.00021 -0.00020 0.00000 0.00031 0.00031 2.00052 A13 2.00788 0.00120 0.00000 0.00119 0.00103 2.00891 A14 2.08846 0.00034 0.00000 -0.00061 -0.00076 2.08771 A15 2.08764 0.00007 0.00000 0.00526 0.00554 2.09317 A16 2.07763 0.00374 0.00000 0.01547 0.01561 2.09324 A17 2.07919 0.00194 0.00000 0.00953 0.00944 2.08863 A18 2.03113 -0.00446 0.00000 -0.02215 -0.02225 2.00888 D1 -2.98201 -0.00089 0.00000 -0.01255 -0.01248 -2.99449 D2 -0.09827 0.00151 0.00000 0.00531 0.00524 -0.09303 D3 0.61356 -0.00353 0.00000 -0.01561 -0.01504 0.59851 D4 -2.78589 -0.00113 0.00000 0.00225 0.00268 -2.78321 D5 -0.02246 0.00354 0.00000 0.02483 0.02504 0.00258 D6 2.89128 0.00206 0.00000 0.01445 0.01444 2.90572 D7 -2.90822 0.00105 0.00000 0.00769 0.00798 -2.90024 D8 0.00551 -0.00043 0.00000 -0.00269 -0.00261 0.00290 D9 3.00236 -0.00143 0.00000 -0.00686 -0.00695 2.99541 D10 -0.59508 0.00095 0.00000 -0.00082 -0.00101 -0.59608 D11 0.09043 0.00008 0.00000 0.00303 0.00312 0.09354 D12 2.77618 0.00246 0.00000 0.00907 0.00906 2.78524 D13 2.66938 -0.00095 0.00000 -0.00198 -0.00196 2.66742 D14 -0.00114 -0.00256 0.00000 -0.00269 -0.00265 -0.00378 D15 0.01427 -0.00497 0.00000 -0.01568 -0.01578 -0.00152 D16 -2.65625 -0.00658 0.00000 -0.01639 -0.01647 -2.67272 Item Value Threshold Converged? Maximum Force 0.008005 0.000450 NO RMS Force 0.002900 0.000300 NO Maximum Displacement 0.251989 0.001800 NO RMS Displacement 0.074822 0.001200 NO Predicted change in Energy=-1.245238D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091759 -0.028601 -0.007019 2 6 0 -0.003394 -0.223008 1.345670 3 6 0 1.122812 -0.201230 2.166782 4 6 0 2.375898 0.018654 1.658143 5 1 0 -0.800543 0.084423 -0.594632 6 1 0 0.943464 -0.380896 -0.553289 7 1 0 -0.971458 -0.172583 1.809302 8 1 0 0.976663 -0.137675 3.229420 9 1 0 3.206006 0.164235 2.324412 10 1 0 2.642492 -0.341062 0.684954 11 6 0 1.015233 1.970156 -0.104080 12 1 0 1.128374 1.889365 -1.168819 13 1 0 0.113395 2.446568 0.222070 14 6 0 2.132395 1.992436 0.698648 15 1 0 2.098677 2.487580 1.648119 16 1 0 3.107609 1.925365 0.254287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369896 0.000000 3 C 2.412111 1.393929 0.000000 4 C 2.827063 2.411860 1.370141 0.000000 5 H 1.074368 2.120078 3.377320 3.894752 0.000000 6 H 1.071412 2.127796 2.731892 2.664946 1.805489 7 H 2.109546 1.074544 2.124753 3.356220 2.423667 8 H 3.357006 2.125161 1.074523 2.109789 4.222696 9 H 3.895034 3.377594 2.120875 1.074332 4.957784 10 H 2.661333 2.729688 2.127157 1.071245 3.697684 11 C 2.203918 2.819458 3.143773 2.960608 2.663395 12 H 2.470414 3.473568 3.936604 3.612144 2.703373 13 H 2.485842 2.898750 3.436810 3.616074 2.661205 14 C 2.957490 3.144586 2.826101 2.208107 3.730309 15 H 3.619166 3.443467 2.907064 2.484461 4.382986 16 H 3.603001 3.935094 3.481302 2.478257 4.402656 6 7 8 9 10 6 H 0.000000 7 H 3.048304 0.000000 8 H 3.790666 2.411043 0.000000 9 H 3.701004 4.222557 2.424904 0.000000 10 H 2.102744 3.788559 3.048059 1.805740 0.000000 11 C 2.394658 3.492750 3.944194 3.736096 2.934668 12 H 2.359482 4.186900 4.845247 4.415347 3.271671 13 H 3.047089 3.249025 4.058042 4.380996 3.792292 14 C 2.934895 3.943952 3.503983 2.671716 2.388640 15 H 3.795902 4.065485 3.263647 2.661105 3.037209 16 H 3.264130 4.843371 4.201009 2.719683 2.353401 11 12 13 14 15 11 C 0.000000 12 H 1.073777 0.000000 13 H 1.070819 1.809760 0.000000 14 C 1.375834 2.122760 2.123611 0.000000 15 H 2.124096 3.038830 2.444718 1.071355 0.000000 16 H 2.123316 2.438011 3.039409 1.073777 1.810193 16 16 H 0.000000 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 -0.418438 -1.413956 0.494321 2 6 0 -1.289580 -0.703383 -0.288504 3 6 0 -1.298604 0.690516 -0.289760 4 6 0 -0.434203 1.413060 0.490002 5 1 0 -0.340218 -2.478877 0.375621 6 1 0 -0.125855 -1.050353 1.458744 7 1 0 -1.819082 -1.215765 -1.070640 8 1 0 -1.836750 1.195214 -1.070964 9 1 0 -0.369405 2.478818 0.371055 10 1 0 -0.133695 1.052368 1.452895 11 6 0 1.529234 -0.681828 -0.232191 12 1 0 2.043412 -1.214858 0.545303 13 1 0 1.428796 -1.212385 -1.156893 14 6 0 1.526784 0.693992 -0.226383 15 1 0 1.425797 1.232312 -1.147152 16 1 0 2.035852 1.223113 0.557121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4447609 3.6286467 2.3548679 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.5743417348 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= 4899809. SCF Done: E(RHF) = -231.603195036 A.U. after 14 cycles Convg = 0.4118D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000483909 0.000738084 -0.001508262 2 6 0.000208978 0.000039435 0.001918031 3 6 -0.001422375 0.000369705 0.000205969 4 6 0.000918265 0.000418695 -0.001306286 5 1 0.000024946 -0.000160684 -0.000091060 6 1 0.000118154 0.000655610 0.000197834 7 1 0.000032177 -0.000137525 0.000110715 8 1 -0.000173171 -0.000044598 -0.000014644 9 1 0.000057872 -0.000020269 -0.000068990 10 1 -0.000052792 0.000364757 0.000024145 11 6 -0.001264256 -0.001044381 -0.001082357 12 1 -0.000104775 -0.000068153 -0.000087131 13 1 -0.000127085 -0.000133402 0.000060617 14 6 0.001239099 -0.000598717 0.001835838 15 1 0.000004220 -0.000224724 -0.000262832 16 1 0.000056834 -0.000153832 0.000068413 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918031 RMS 0.000673435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001584212 RMS 0.000450722 Search for a saddle point. Step number 16 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 Eigenvalues --- -0.05697 0.01079 0.01576 0.01696 0.02214 Eigenvalues --- 0.02488 0.02844 0.02959 0.03078 0.04133 Eigenvalues --- 0.04631 0.04870 0.05281 0.08593 0.10739 Eigenvalues --- 0.11488 0.12043 0.12536 0.12942 0.13177 Eigenvalues --- 0.13962 0.15681 0.15990 0.16499 0.17854 Eigenvalues --- 0.21389 0.26460 0.28933 0.38939 0.39043 Eigenvalues --- 0.39448 0.39695 0.40041 0.40148 0.40606 Eigenvalues --- 0.40639 0.40712 0.41666 0.45778 0.58005 Eigenvalues --- 0.74310 0.753851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.09197 -0.00124 -0.00861 0.53958 0.13405 R6 R7 R8 R9 R10 1 0.12006 0.00107 0.00929 -0.09202 0.00088 R11 R12 R13 R14 R15 1 0.06850 -0.00069 -0.00653 0.53680 0.02842 R16 R17 R18 R19 R20 1 0.10765 0.07764 -0.00054 -0.00104 -0.12052 R21 R22 A1 A2 A3 1 -0.00519 0.00085 0.02944 0.03972 0.01762 A4 A5 A6 A7 A8 1 0.03933 0.00043 -0.03405 0.04264 -0.03532 A9 A10 A11 A12 A13 1 0.00062 0.02166 0.05040 0.01236 0.01548 A14 A15 A16 A17 A18 1 0.05792 0.04031 0.04991 0.04653 0.01858 D1 D2 D3 D4 D5 1 0.01923 0.04196 -0.20612 -0.18339 -0.01833 D6 D7 D8 D9 D10 1 0.01950 -0.04543 -0.00760 -0.01037 0.20831 D11 D12 D13 D14 D15 1 -0.04369 0.17500 0.26129 -0.01853 -0.01294 D16 1 -0.29275 RFO step: Lambda0=3.233401253D-05 Lambda=-8.17108805D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00945900 RMS(Int)= 0.00007750 Iteration 2 RMS(Cart)= 0.00007057 RMS(Int)= 0.00002462 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58873 0.00148 0.00000 -0.00020 -0.00019 2.58853 R2 2.03026 0.00001 0.00000 -0.00018 -0.00018 2.03008 R3 2.02468 -0.00007 0.00000 -0.00121 -0.00119 2.02349 R4 4.16480 -0.00064 0.00000 0.01367 0.01369 4.17850 R5 4.69756 -0.00022 0.00000 0.00147 0.00152 4.69908 R6 2.63414 -0.00079 0.00000 0.00020 0.00019 2.63434 R7 2.03059 0.00001 0.00000 -0.00014 -0.00014 2.03045 R8 5.47784 0.00008 0.00000 -0.01129 -0.01131 5.46653 R9 2.58919 0.00120 0.00000 -0.00060 -0.00060 2.58859 R10 2.03055 0.00001 0.00000 -0.00017 -0.00017 2.03038 R11 5.49356 -0.00014 0.00000 -0.01046 -0.01047 5.48309 R12 2.03019 0.00000 0.00000 -0.00009 -0.00009 2.03011 R13 2.02436 -0.00016 0.00000 -0.00197 -0.00198 2.02238 R14 4.17272 -0.00139 0.00000 -0.00294 -0.00293 4.16979 R15 4.69495 0.00025 0.00000 -0.00204 -0.00204 4.69291 R16 4.52525 -0.00038 0.00000 -0.02560 -0.02566 4.49958 R17 4.51387 -0.00001 0.00000 -0.01262 -0.01260 4.50128 R18 2.02914 0.00008 0.00000 -0.00006 -0.00006 2.02909 R19 2.02355 0.00015 0.00000 0.00033 0.00032 2.02387 R20 2.59995 0.00158 0.00000 -0.00006 -0.00005 2.59990 R21 2.02457 -0.00042 0.00000 -0.00248 -0.00248 2.02209 R22 2.02914 0.00003 0.00000 -0.00002 -0.00002 2.02912 A1 2.09129 0.00015 0.00000 0.00373 0.00369 2.09498 A2 2.10832 -0.00010 0.00000 -0.00014 -0.00020 2.10812 A3 1.99979 0.00000 0.00000 0.00278 0.00273 2.00252 A4 2.12155 -0.00057 0.00000 -0.00226 -0.00229 2.11926 A5 2.07369 0.00039 0.00000 0.00281 0.00280 2.07650 A6 2.06347 0.00021 0.00000 0.00178 0.00176 2.06522 A7 2.12086 -0.00046 0.00000 -0.00193 -0.00196 2.11890 A8 2.06415 0.00008 0.00000 0.00109 0.00108 2.06523 A9 2.07376 0.00042 0.00000 0.00304 0.00303 2.07679 A10 2.09230 0.00010 0.00000 0.00207 0.00203 2.09433 A11 2.10710 0.00011 0.00000 0.00312 0.00309 2.11019 A12 2.00052 -0.00009 0.00000 0.00046 0.00042 2.00094 A13 2.00891 -0.00003 0.00000 0.00094 0.00090 2.00981 A14 2.08771 0.00020 0.00000 0.00381 0.00378 2.09148 A15 2.09317 -0.00011 0.00000 0.00084 0.00084 2.09401 A16 2.09324 0.00015 0.00000 0.00231 0.00229 2.09554 A17 2.08863 0.00008 0.00000 0.00172 0.00170 2.09033 A18 2.00888 -0.00009 0.00000 0.00080 0.00077 2.00965 D1 -2.99449 -0.00025 0.00000 -0.00773 -0.00773 -3.00222 D2 -0.09303 -0.00005 0.00000 0.00376 0.00377 -0.08926 D3 0.59851 -0.00038 0.00000 -0.02464 -0.02460 0.57391 D4 -2.78321 -0.00017 0.00000 -0.01315 -0.01311 -2.79632 D5 0.00258 -0.00010 0.00000 -0.00657 -0.00654 -0.00396 D6 2.90572 0.00016 0.00000 0.00444 0.00445 2.91017 D7 -2.90024 -0.00033 0.00000 -0.01814 -0.01811 -2.91835 D8 0.00290 -0.00007 0.00000 -0.00713 -0.00712 -0.00422 D9 2.99541 0.00012 0.00000 0.00542 0.00541 3.00082 D10 -0.59608 0.00040 0.00000 0.01995 0.01996 -0.57612 D11 0.09354 -0.00010 0.00000 -0.00538 -0.00538 0.08816 D12 2.78524 0.00018 0.00000 0.00914 0.00917 2.79440 D13 2.66742 0.00021 0.00000 0.00952 0.00953 2.67695 D14 -0.00378 -0.00009 0.00000 -0.00225 -0.00225 -0.00603 D15 -0.00152 0.00008 0.00000 -0.00402 -0.00404 -0.00556 D16 -2.67272 -0.00022 0.00000 -0.01579 -0.01581 -2.68853 Item Value Threshold Converged? Maximum Force 0.001584 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.027563 0.001800 NO RMS Displacement 0.009453 0.001200 NO Predicted change in Energy=-2.477671D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089987 -0.032342 -0.006353 2 6 0 -0.006868 -0.220720 1.346964 3 6 0 1.120098 -0.193691 2.167048 4 6 0 2.372045 0.017859 1.652953 5 1 0 -0.799484 0.070516 -0.599924 6 1 0 0.952536 -0.366311 -0.545846 7 1 0 -0.975551 -0.180236 1.810103 8 1 0 0.975872 -0.129455 3.229816 9 1 0 3.206437 0.163513 2.313758 10 1 0 2.632230 -0.335081 0.676703 11 6 0 1.018731 1.972049 -0.101752 12 1 0 1.127693 1.884509 -1.166362 13 1 0 0.114593 2.443292 0.226085 14 6 0 2.135811 1.994461 0.701043 15 1 0 2.103768 2.486704 1.650604 16 1 0 3.111483 1.918657 0.259128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369793 0.000000 3 C 2.410567 1.394031 0.000000 4 C 2.821985 2.410348 1.369824 0.000000 5 H 1.074274 2.122129 3.377978 3.890607 0.000000 6 H 1.070784 2.127060 2.723539 2.645242 1.806465 7 H 2.111103 1.074468 2.125872 3.357131 2.429426 8 H 3.356637 2.125850 1.074432 2.111279 4.225966 9 H 3.890184 3.377522 2.121775 1.074285 4.954351 10 H 2.649757 2.725283 2.127830 1.070199 3.683876 11 C 2.211165 2.821147 3.138178 2.954540 2.677669 12 H 2.469165 3.469298 3.928180 3.602961 2.706554 13 H 2.486644 2.892764 3.425209 3.607598 2.673555 14 C 2.965423 3.148859 2.822916 2.206557 3.742998 15 H 3.625798 3.446321 2.901524 2.483379 4.396785 16 H 3.606427 3.935027 3.473872 2.470334 4.410132 6 7 8 9 10 6 H 0.000000 7 H 3.050023 0.000000 8 H 3.783156 2.413754 0.000000 9 H 3.679418 4.226210 2.429077 0.000000 10 H 2.077732 3.784792 3.050277 1.805065 0.000000 11 C 2.381078 3.502097 3.939227 3.727137 2.920997 12 H 2.341348 4.188813 4.837922 4.403889 3.253783 13 H 3.031814 3.252757 4.047620 4.372101 3.776362 14 C 2.920294 3.954730 3.500168 2.664481 2.381972 15 H 3.780135 4.076790 3.257353 2.655724 3.031539 16 H 3.245014 4.849198 4.192921 2.703895 2.341664 11 12 13 14 15 11 C 0.000000 12 H 1.073746 0.000000 13 H 1.070987 1.810392 0.000000 14 C 1.375809 2.124992 2.124230 0.000000 15 H 2.124365 3.041490 2.447030 1.070045 0.000000 16 H 2.124311 2.443075 3.042644 1.073765 1.809522 16 16 H 0.000000 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 -0.456994 -1.404496 0.495281 2 6 0 -1.307417 -0.672814 -0.290694 3 6 0 -1.277209 0.720888 -0.292642 4 6 0 -0.398749 1.416888 0.494955 5 1 0 -0.409190 -2.472198 0.386683 6 1 0 -0.139388 -1.036504 1.449370 7 1 0 -1.858059 -1.171947 -1.066672 8 1 0 -1.802452 1.241160 -1.072283 9 1 0 -0.303560 2.481025 0.382526 10 1 0 -0.101639 1.040884 1.451863 11 6 0 1.512866 -0.714481 -0.234640 12 1 0 2.007702 -1.264146 0.543778 13 1 0 1.392634 -1.242219 -1.158787 14 6 0 1.544319 0.660950 -0.227501 15 1 0 1.453877 1.204006 -1.145056 16 1 0 2.059178 1.178332 0.560031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4492419 3.6272506 2.3578652 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.6448720456 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= 4899809. SCF Done: E(RHF) = -231.603189715 A.U. after 12 cycles Convg = 0.5424D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000302546 0.000161104 0.000263865 2 6 -0.000395122 -0.000394230 -0.000208653 3 6 0.000411362 -0.000683367 0.000182331 4 6 0.000240755 0.000646205 0.000874195 5 1 0.000045019 0.000081121 0.000006457 6 1 -0.000318446 -0.000273843 -0.000115731 7 1 0.000012192 0.000247053 -0.000041517 8 1 0.000061425 0.000102974 -0.000020119 9 1 -0.000015942 -0.000228176 0.000076815 10 1 0.000044596 -0.000363654 -0.000245663 11 6 -0.000212187 0.000679696 -0.000315107 12 1 0.000126428 0.000180113 0.000034923 13 1 0.000180889 0.000047825 -0.000091753 14 6 -0.000279637 -0.000627856 -0.000796876 15 1 -0.000187068 0.000209633 0.000523071 16 1 -0.000016809 0.000215402 -0.000126238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874195 RMS 0.000329212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001443725 RMS 0.000369611 Search for a saddle point. Step number 17 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 Eigenvalues --- -0.06473 0.00874 0.01698 0.01818 0.02270 Eigenvalues --- 0.02451 0.02791 0.03056 0.03233 0.04123 Eigenvalues --- 0.04662 0.04930 0.05389 0.08509 0.10917 Eigenvalues --- 0.11592 0.12169 0.12549 0.12958 0.13209 Eigenvalues --- 0.14018 0.15809 0.16129 0.16532 0.18379 Eigenvalues --- 0.21403 0.26724 0.28939 0.38951 0.39058 Eigenvalues --- 0.39501 0.39709 0.40042 0.40155 0.40614 Eigenvalues --- 0.40641 0.40713 0.41807 0.46169 0.58004 Eigenvalues --- 0.74400 0.753641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.09715 -0.00139 -0.01168 0.53903 0.07870 R6 R7 R8 R9 R10 1 0.12775 0.00060 0.00466 -0.09604 0.00074 R11 R12 R13 R14 R15 1 -0.00243 -0.00094 -0.00279 0.54554 0.01890 R16 R17 R18 R19 R20 1 0.07139 0.06599 -0.00090 -0.00494 -0.12644 R21 R22 A1 A2 A3 1 0.00379 0.00063 0.02810 0.04843 0.01257 A4 A5 A6 A7 A8 1 0.04166 -0.00091 -0.03361 0.04331 -0.03408 A9 A10 A11 A12 A13 1 -0.00319 0.02177 0.04487 0.01486 0.01799 A14 A15 A16 A17 A18 1 0.05483 0.04095 0.04039 0.04339 0.02057 D1 D2 D3 D4 D5 1 0.01601 0.04771 -0.22389 -0.19219 -0.00607 D6 D7 D8 D9 D10 1 0.02362 -0.04164 -0.01194 -0.00779 0.21240 D11 D12 D13 D14 D15 1 -0.03382 0.18638 0.26033 -0.00220 -0.02433 D16 1 -0.28686 RFO step: Lambda0=1.522623189D-06 Lambda=-4.39234311D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00742917 RMS(Int)= 0.00002907 Iteration 2 RMS(Cart)= 0.00002684 RMS(Int)= 0.00000599 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58853 -0.00023 0.00000 0.00020 0.00020 2.58874 R2 2.03008 -0.00003 0.00000 0.00003 0.00003 2.03012 R3 2.02349 -0.00020 0.00000 -0.00027 -0.00026 2.02323 R4 4.17850 -0.00025 0.00000 -0.00534 -0.00533 4.17317 R5 4.69908 -0.00024 0.00000 -0.00836 -0.00835 4.69073 R6 2.63434 0.00055 0.00000 0.00065 0.00065 2.63499 R7 2.03045 -0.00002 0.00000 -0.00005 -0.00005 2.03040 R8 5.46653 0.00076 0.00000 0.00453 0.00452 5.47105 R9 2.58859 0.00027 0.00000 0.00030 0.00030 2.58889 R10 2.03038 -0.00002 0.00000 0.00006 0.00006 2.03044 R11 5.48309 -0.00065 0.00000 -0.01116 -0.01116 5.47192 R12 2.03011 0.00000 0.00000 -0.00002 -0.00002 2.03008 R13 2.02238 0.00039 0.00000 0.00132 0.00132 2.02370 R14 4.16979 0.00144 0.00000 0.00550 0.00551 4.17530 R15 4.69291 -0.00035 0.00000 -0.00234 -0.00233 4.69058 R16 4.49958 0.00023 0.00000 0.00607 0.00606 4.50564 R17 4.50128 -0.00009 0.00000 0.00106 0.00106 4.50234 R18 2.02909 -0.00004 0.00000 0.00003 0.00003 2.02912 R19 2.02387 -0.00024 0.00000 -0.00067 -0.00068 2.02319 R20 2.59990 -0.00008 0.00000 0.00020 0.00020 2.60010 R21 2.02209 0.00090 0.00000 0.00190 0.00190 2.02399 R22 2.02912 0.00002 0.00000 -0.00001 -0.00001 2.02912 A1 2.09498 -0.00007 0.00000 -0.00103 -0.00103 2.09396 A2 2.10812 0.00021 0.00000 0.00180 0.00179 2.10990 A3 2.00252 -0.00014 0.00000 -0.00182 -0.00182 2.00070 A4 2.11926 0.00035 0.00000 0.00030 0.00029 2.11956 A5 2.07650 -0.00018 0.00000 -0.00078 -0.00078 2.07572 A6 2.06522 -0.00018 0.00000 -0.00054 -0.00054 2.06468 A7 2.11890 0.00018 0.00000 0.00086 0.00085 2.11975 A8 2.06523 -0.00003 0.00000 -0.00064 -0.00064 2.06460 A9 2.07679 -0.00023 0.00000 -0.00122 -0.00123 2.07556 A10 2.09433 -0.00010 0.00000 -0.00037 -0.00038 2.09396 A11 2.11019 -0.00019 0.00000 -0.00164 -0.00164 2.10855 A12 2.00094 0.00010 0.00000 0.00063 0.00062 2.00156 A13 2.00981 0.00021 0.00000 0.00034 0.00033 2.01014 A14 2.09148 -0.00007 0.00000 -0.00107 -0.00108 2.09040 A15 2.09401 -0.00011 0.00000 -0.00013 -0.00012 2.09389 A16 2.09554 -0.00037 0.00000 -0.00215 -0.00215 2.09339 A17 2.09033 -0.00013 0.00000 -0.00109 -0.00110 2.08923 A18 2.00965 0.00010 0.00000 0.00128 0.00128 2.01093 D1 -3.00222 0.00011 0.00000 0.00262 0.00262 -2.99960 D2 -0.08926 0.00008 0.00000 -0.00261 -0.00261 -0.09187 D3 0.57391 0.00016 0.00000 0.00585 0.00587 0.57978 D4 -2.79632 0.00012 0.00000 0.00062 0.00064 -2.79568 D5 -0.00396 0.00048 0.00000 0.00532 0.00532 0.00136 D6 2.91017 0.00006 0.00000 0.00012 0.00012 2.91028 D7 -2.91835 0.00051 0.00000 0.01054 0.01055 -2.90779 D8 -0.00422 0.00010 0.00000 0.00534 0.00535 0.00113 D9 3.00082 0.00002 0.00000 -0.00014 -0.00014 3.00068 D10 -0.57612 -0.00048 0.00000 -0.00368 -0.00368 -0.57980 D11 0.08816 0.00041 0.00000 0.00501 0.00502 0.09318 D12 2.79440 -0.00009 0.00000 0.00148 0.00148 2.79589 D13 2.67695 -0.00067 0.00000 0.00155 0.00155 2.67850 D14 -0.00603 0.00028 0.00000 0.00605 0.00605 0.00002 D15 -0.00556 -0.00079 0.00000 0.00359 0.00359 -0.00196 D16 -2.68853 0.00016 0.00000 0.00809 0.00809 -2.68044 Item Value Threshold Converged? Maximum Force 0.001444 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.023248 0.001800 NO RMS Displacement 0.007428 0.001200 NO Predicted change in Energy=-2.121985D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091322 -0.030192 -0.004436 2 6 0 -0.004911 -0.219873 1.348851 3 6 0 1.122977 -0.197939 2.168405 4 6 0 2.375229 0.015784 1.655534 5 1 0 -0.798913 0.078871 -0.595781 6 1 0 0.948876 -0.370638 -0.547557 7 1 0 -0.972746 -0.171497 1.812937 8 1 0 0.979018 -0.134601 3.231294 9 1 0 3.209387 0.157295 2.317514 10 1 0 2.634862 -0.335619 0.677820 11 6 0 1.017735 1.971763 -0.107990 12 1 0 1.132829 1.888042 -1.172278 13 1 0 0.112355 2.442090 0.216544 14 6 0 2.131196 1.992963 0.700033 15 1 0 2.091466 2.481655 1.652266 16 1 0 3.108699 1.925621 0.260810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369900 0.000000 3 C 2.411159 1.394375 0.000000 4 C 2.823799 2.411360 1.369982 0.000000 5 H 1.074292 2.121622 3.378019 3.891989 0.000000 6 H 1.070646 2.128099 2.727011 2.652813 1.805311 7 H 2.110699 1.074439 2.125821 3.356902 2.427925 8 H 3.356911 2.125789 1.074462 2.110697 4.225294 9 H 3.892162 3.378205 2.121680 1.074273 4.955795 10 H 2.651104 2.726184 2.127580 1.070896 3.685739 11 C 2.208345 2.823377 3.146531 2.962880 2.668556 12 H 2.475523 3.477621 3.938474 3.611846 2.708703 13 H 2.482228 2.895154 3.435240 3.616387 2.659903 14 C 2.958127 3.143335 2.823592 2.209473 3.732079 15 H 3.613117 3.432945 2.895616 2.482147 4.379654 16 H 3.605568 3.934659 3.477285 2.476027 4.406093 6 7 8 9 10 6 H 0.000000 7 H 3.050282 0.000000 8 H 3.786336 2.412982 0.000000 9 H 3.687446 4.225273 2.427909 0.000000 10 H 2.084544 3.785533 3.049993 1.806001 0.000000 11 C 2.384283 3.499362 3.948302 3.738810 2.925167 12 H 2.350692 4.193644 4.848318 4.414321 3.259391 13 H 3.032336 3.249115 4.059453 4.384743 3.780408 14 C 2.922494 3.944350 3.501617 2.673653 2.382533 15 H 3.778930 4.056406 3.252025 2.663635 3.030158 16 H 3.254397 4.844088 4.195692 2.714249 2.347684 11 12 13 14 15 11 C 0.000000 12 H 1.073762 0.000000 13 H 1.070628 1.810294 0.000000 14 C 1.375916 2.124451 2.123958 0.000000 15 H 2.124003 3.041284 2.445352 1.071049 0.000000 16 H 2.123740 2.441151 3.040852 1.073762 1.811101 16 16 H 0.000000 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 0.416938 1.413734 0.495233 2 6 0 1.288031 0.706217 -0.290414 3 6 0 1.299175 -0.688114 -0.290631 4 6 0 0.438487 -1.409983 0.493570 5 1 0 0.336649 2.479093 0.382687 6 1 0 0.114098 1.042070 1.452540 7 1 0 1.819137 1.219935 -1.070439 8 1 0 1.839336 -1.192962 -1.070261 9 1 0 0.376265 -2.476544 0.381146 10 1 0 0.129144 -1.042419 1.450660 11 6 0 -1.534582 0.678238 -0.230993 12 1 0 -2.049430 1.207781 0.548417 13 1 0 -1.428943 1.213446 -1.152209 14 6 0 -1.523755 -0.697635 -0.230266 15 1 0 -1.411435 -1.231843 -1.151760 16 1 0 -2.030578 -1.233296 0.550222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4474399 3.6253808 2.3557240 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.5900483001 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= 4899809. SCF Done: E(RHF) = -231.603204634 A.U. after 13 cycles Convg = 0.8512D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000248085 0.000312013 -0.000289676 2 6 0.000052435 -0.000156759 0.000010809 3 6 -0.000000884 0.000021644 0.000039904 4 6 -0.000011287 -0.000025472 -0.000324127 5 1 -0.000037684 -0.000103796 0.000029036 6 1 0.000046987 -0.000177010 0.000028519 7 1 -0.000009241 -0.000032746 -0.000002910 8 1 -0.000006450 0.000001533 0.000002642 9 1 0.000007888 0.000065710 -0.000031350 10 1 0.000065666 -0.000151171 0.000198339 11 6 -0.000002451 -0.000223707 0.000240735 12 1 -0.000001629 -0.000117867 0.000000373 13 1 -0.000053896 0.000167951 -0.000009672 14 6 0.000018190 0.000465018 0.000224185 15 1 0.000119956 -0.000006250 -0.000247389 16 1 0.000060485 -0.000039090 0.000130583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465018 RMS 0.000145518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000649279 RMS 0.000187643 Search for a saddle point. Step number 18 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 Eigenvalues --- -0.06579 0.00320 0.01351 0.01759 0.02408 Eigenvalues --- 0.02476 0.02873 0.03073 0.03181 0.04156 Eigenvalues --- 0.04657 0.04911 0.05411 0.08522 0.10981 Eigenvalues --- 0.11857 0.12500 0.12650 0.12967 0.13282 Eigenvalues --- 0.14057 0.15939 0.16208 0.16540 0.19224 Eigenvalues --- 0.21514 0.27043 0.31314 0.38966 0.39063 Eigenvalues --- 0.39497 0.39733 0.40053 0.40155 0.40634 Eigenvalues --- 0.40675 0.40718 0.42535 0.46601 0.58052 Eigenvalues --- 0.74548 0.756441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.09867 -0.00129 -0.01028 0.54663 0.10553 R6 R7 R8 R9 R10 1 0.12705 0.00085 0.00378 -0.09737 0.00069 R11 R12 R13 R14 R15 1 0.04426 -0.00073 -0.00405 0.53457 0.03138 R16 R17 R18 R19 R20 1 0.07707 0.08368 -0.00100 -0.00325 -0.12826 R21 R22 A1 A2 A3 1 0.00186 0.00064 0.02861 0.04566 0.01515 A4 A5 A6 A7 A8 1 0.04280 -0.00151 -0.03334 0.04144 -0.03293 A9 A10 A11 A12 A13 1 -0.00288 0.02152 0.04786 0.01268 0.01666 A14 A15 A16 A17 A18 1 0.05497 0.04182 0.04337 0.04439 0.01735 D1 D2 D3 D4 D5 1 0.01884 0.05363 -0.22097 -0.18618 -0.01817 D6 D7 D8 D9 D10 1 0.00881 -0.05679 -0.02981 -0.01697 0.20190 D11 D12 D13 D14 D15 1 -0.04028 0.17859 0.24573 -0.01431 -0.03616 D16 1 -0.29620 RFO step: Lambda0=3.916482120D-07 Lambda=-1.19955218D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00909881 RMS(Int)= 0.00004045 Iteration 2 RMS(Cart)= 0.00004242 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58874 0.00025 0.00000 -0.00033 -0.00033 2.58841 R2 2.03012 0.00000 0.00000 -0.00008 -0.00008 2.03003 R3 2.02323 0.00008 0.00000 0.00060 0.00059 2.02382 R4 4.17317 0.00014 0.00000 0.00181 0.00181 4.17498 R5 4.69073 0.00016 0.00000 -0.00598 -0.00598 4.68475 R6 2.63499 0.00019 0.00000 0.00158 0.00158 2.63657 R7 2.03040 0.00001 0.00000 0.00006 0.00006 2.03045 R8 5.47105 -0.00025 0.00000 0.00470 0.00470 5.47575 R9 2.58889 -0.00002 0.00000 -0.00034 -0.00033 2.58856 R10 2.03044 0.00000 0.00000 0.00011 0.00011 2.03055 R11 5.47192 0.00028 0.00000 -0.01216 -0.01216 5.45976 R12 2.03008 0.00000 0.00000 0.00006 0.00006 2.03014 R13 2.02370 -0.00018 0.00000 -0.00048 -0.00048 2.02322 R14 4.17530 -0.00065 0.00000 0.00154 0.00154 4.17684 R15 4.69058 0.00033 0.00000 0.00591 0.00592 4.69650 R16 4.50564 0.00000 0.00000 0.00396 0.00397 4.50961 R17 4.50234 0.00018 0.00000 0.01243 0.01242 4.51475 R18 2.02912 0.00001 0.00000 -0.00006 -0.00006 2.02906 R19 2.02319 0.00011 0.00000 0.00056 0.00056 2.02375 R20 2.60010 0.00002 0.00000 -0.00092 -0.00092 2.59919 R21 2.02399 -0.00045 0.00000 -0.00123 -0.00123 2.02276 R22 2.02912 0.00000 0.00000 0.00002 0.00002 2.02913 A1 2.09396 -0.00004 0.00000 -0.00037 -0.00037 2.09358 A2 2.10990 -0.00014 0.00000 -0.00296 -0.00297 2.10694 A3 2.00070 0.00008 0.00000 0.00104 0.00103 2.00173 A4 2.11956 0.00029 0.00000 0.00085 0.00084 2.12039 A5 2.07572 -0.00017 0.00000 -0.00073 -0.00073 2.07499 A6 2.06468 -0.00013 0.00000 -0.00116 -0.00116 2.06352 A7 2.11975 0.00031 0.00000 0.00218 0.00218 2.12192 A8 2.06460 -0.00017 0.00000 -0.00153 -0.00153 2.06307 A9 2.07556 -0.00012 0.00000 -0.00071 -0.00071 2.07485 A10 2.09396 0.00002 0.00000 -0.00052 -0.00052 2.09344 A11 2.10855 0.00006 0.00000 0.00100 0.00099 2.10954 A12 2.00156 -0.00006 0.00000 -0.00061 -0.00061 2.00095 A13 2.01014 -0.00005 0.00000 0.00092 0.00092 2.01106 A14 2.09040 -0.00005 0.00000 0.00101 0.00101 2.09142 A15 2.09389 0.00007 0.00000 -0.00089 -0.00089 2.09300 A16 2.09339 0.00021 0.00000 0.00138 0.00137 2.09476 A17 2.08923 0.00015 0.00000 0.00267 0.00266 2.09189 A18 2.01093 -0.00016 0.00000 -0.00125 -0.00126 2.00967 D1 -2.99960 -0.00006 0.00000 -0.00068 -0.00068 -3.00027 D2 -0.09187 -0.00014 0.00000 -0.00600 -0.00600 -0.09787 D3 0.57978 0.00016 0.00000 0.00512 0.00512 0.58490 D4 -2.79568 0.00009 0.00000 -0.00020 -0.00021 -2.79589 D5 0.00136 -0.00019 0.00000 -0.00090 -0.00090 0.00046 D6 2.91028 -0.00012 0.00000 -0.00130 -0.00131 2.90898 D7 -2.90779 -0.00011 0.00000 0.00434 0.00434 -2.90346 D8 0.00113 -0.00004 0.00000 0.00393 0.00393 0.00506 D9 3.00068 -0.00003 0.00000 -0.00030 -0.00030 3.00038 D10 -0.57980 -0.00001 0.00000 -0.00079 -0.00080 -0.58060 D11 0.09318 -0.00010 0.00000 0.00021 0.00021 0.09339 D12 2.79589 -0.00008 0.00000 -0.00028 -0.00029 2.79560 D13 2.67850 0.00034 0.00000 0.01363 0.01363 2.69213 D14 0.00002 -0.00012 0.00000 0.00714 0.00713 0.00715 D15 -0.00196 0.00044 0.00000 0.01084 0.01084 0.00888 D16 -2.68044 -0.00002 0.00000 0.00434 0.00434 -2.67610 Item Value Threshold Converged? Maximum Force 0.000649 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.029424 0.001800 NO RMS Displacement 0.009099 0.001200 NO Predicted change in Energy=-5.806771D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085807 -0.028937 -0.004674 2 6 0 -0.004928 -0.219168 1.348740 3 6 0 1.126275 -0.197727 2.165157 4 6 0 2.378009 0.014875 1.651029 5 1 0 -0.807022 0.079676 -0.592097 6 1 0 0.940562 -0.374485 -0.549601 7 1 0 -0.970623 -0.165959 1.816809 8 1 0 0.984140 -0.133666 3.228309 9 1 0 3.212634 0.155842 2.312584 10 1 0 2.637435 -0.336875 0.673664 11 6 0 1.021504 1.969661 -0.110000 12 1 0 1.143344 1.877271 -1.172786 13 1 0 0.113292 2.441005 0.206012 14 6 0 2.128585 1.997192 0.705734 15 1 0 2.079692 2.482174 1.658706 16 1 0 3.110675 1.932846 0.276381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369726 0.000000 3 C 2.412308 1.395212 0.000000 4 C 2.827979 2.413410 1.369805 0.000000 5 H 1.074247 2.121205 3.378911 3.896183 0.000000 6 H 1.070960 2.126447 2.726838 2.657184 1.806134 7 H 2.110123 1.074470 2.125873 3.357607 2.426918 8 H 3.357104 2.125640 1.074522 2.110154 4.224840 9 H 3.896265 3.379695 2.121236 1.074302 4.959900 10 H 2.658152 2.729774 2.127796 1.070641 3.693230 11 C 2.209302 2.823554 3.144024 2.960155 2.673568 12 H 2.473156 3.474432 3.930365 3.600951 2.715230 13 H 2.479064 2.897641 3.439082 3.619824 2.657034 14 C 2.963583 3.142863 2.819967 2.210289 3.738853 15 H 3.612214 3.426218 2.889181 2.485280 4.378496 16 H 3.616271 3.935493 3.470542 2.470844 4.420050 6 7 8 9 10 6 H 0.000000 7 H 3.048936 0.000000 8 H 3.785828 2.411321 0.000000 9 H 3.692649 4.224807 2.426635 0.000000 10 H 2.092168 3.788677 3.049736 1.805459 0.000000 11 C 2.386382 3.498862 3.945844 3.736295 2.923263 12 H 2.345183 4.193009 4.841368 4.403757 3.247172 13 H 3.030233 3.250507 4.064674 4.389252 3.782408 14 C 2.934641 3.939391 3.494810 2.673518 2.389105 15 H 3.786124 4.042527 3.241374 2.668882 3.037832 16 H 3.273441 4.840960 4.184077 2.704489 2.352323 11 12 13 14 15 11 C 0.000000 12 H 1.073730 0.000000 13 H 1.070924 1.811046 0.000000 14 C 1.375430 2.124598 2.123228 0.000000 15 H 2.123853 3.043025 2.445147 1.070399 0.000000 16 H 2.124919 2.444087 3.040967 1.073772 1.809837 16 16 H 0.000000 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 0.431676 1.414286 0.491583 2 6 0 1.293893 0.694667 -0.292560 3 6 0 1.290204 -0.700537 -0.289240 4 6 0 0.424597 -1.413679 0.497220 5 1 0 0.364011 2.480145 0.375945 6 1 0 0.130937 1.048527 1.452173 7 1 0 1.825941 1.199646 -1.077676 8 1 0 1.823677 -1.211661 -1.069469 9 1 0 0.352727 -2.479733 0.385473 10 1 0 0.120390 -1.043613 1.454707 11 6 0 -1.528838 0.690040 -0.224567 12 1 0 -2.032620 1.217780 0.563208 13 1 0 -1.423764 1.231778 -1.142367 14 6 0 -1.529217 -0.685343 -0.235932 15 1 0 -1.416426 -1.213293 -1.160217 16 1 0 -2.038765 -1.226182 0.539206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4391311 3.6290267 2.3555097 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.5648377755 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= 4899809. SCF Done: E(RHF) = -231.603197551 A.U. after 11 cycles Convg = 0.4935D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000326263 -0.000873043 0.000231809 2 6 0.000351860 0.000370736 0.000273059 3 6 -0.000379348 -0.000292540 0.000034629 4 6 -0.000368103 -0.000294111 0.000215810 5 1 0.000051283 0.000200920 -0.000070538 6 1 -0.000069437 0.000179738 -0.000079732 7 1 -0.000006986 -0.000204456 0.000060087 8 1 0.000023669 0.000033324 -0.000006863 9 1 -0.000013178 0.000069087 -0.000000201 10 1 -0.000033579 0.000108103 -0.000196361 11 6 -0.000249984 0.000459282 0.000136714 12 1 0.000093832 0.000259096 0.000009284 13 1 0.000089431 0.000029231 -0.000190474 14 6 0.000316961 -0.000331331 -0.000447784 15 1 -0.000063473 0.000318611 0.000137884 16 1 -0.000069212 -0.000032647 -0.000107324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873043 RMS 0.000246576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000819067 RMS 0.000279792 Search for a saddle point. Step number 19 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 Eigenvalues --- -0.07090 0.00166 0.01264 0.01736 0.02465 Eigenvalues --- 0.02633 0.02971 0.03081 0.03235 0.04212 Eigenvalues --- 0.04667 0.04907 0.05401 0.08674 0.11048 Eigenvalues --- 0.11990 0.12574 0.12816 0.13000 0.13284 Eigenvalues --- 0.14066 0.15940 0.16266 0.16569 0.19464 Eigenvalues --- 0.21539 0.27091 0.31528 0.38993 0.39063 Eigenvalues --- 0.39497 0.39747 0.40056 0.40154 0.40647 Eigenvalues --- 0.40679 0.40721 0.42750 0.47903 0.58211 Eigenvalues --- 0.75095 0.756561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.09866 -0.00074 -0.01055 0.53338 0.04886 R6 R7 R8 R9 R10 1 0.11736 0.00135 0.02628 -0.10163 0.00061 R11 R12 R13 R14 R15 1 -0.05978 -0.00064 -0.00206 0.54656 0.02006 R16 R17 R18 R19 R20 1 0.08207 0.11681 -0.00059 -0.00712 -0.12996 R21 R22 A1 A2 A3 1 0.00429 -0.00020 0.02780 0.04956 0.00880 A4 A5 A6 A7 A8 1 0.03777 -0.00095 -0.03255 0.03353 -0.02865 A9 A10 A11 A12 A13 1 -0.00059 0.02189 0.05092 0.01073 0.01607 A14 A15 A16 A17 A18 1 0.04532 0.05353 0.03537 0.05033 0.02248 D1 D2 D3 D4 D5 1 0.01996 0.03605 -0.20579 -0.18971 -0.01355 D6 D7 D8 D9 D10 1 0.00716 -0.03363 -0.01293 -0.01945 0.20266 D11 D12 D13 D14 D15 1 -0.03670 0.18541 0.30194 0.02806 0.01482 D16 1 -0.25907 RFO step: Lambda0=1.092879630D-06 Lambda=-3.66324124D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02183358 RMS(Int)= 0.00027507 Iteration 2 RMS(Cart)= 0.00032930 RMS(Int)= 0.00001891 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58841 -0.00012 0.00000 -0.00096 -0.00095 2.58746 R2 2.03003 0.00002 0.00000 -0.00011 -0.00011 2.02993 R3 2.02382 -0.00012 0.00000 0.00012 0.00013 2.02395 R4 4.17498 0.00006 0.00000 0.01511 0.01514 4.19012 R5 4.68475 -0.00001 0.00000 0.03168 0.03172 4.71647 R6 2.63657 -0.00074 0.00000 0.00301 0.00300 2.63957 R7 2.03045 0.00002 0.00000 -0.00009 -0.00009 2.03037 R8 5.47575 0.00035 0.00000 0.00400 0.00397 5.47971 R9 2.58856 -0.00028 0.00000 0.00037 0.00038 2.58893 R10 2.03055 -0.00001 0.00000 -0.00004 -0.00004 2.03051 R11 5.45976 0.00021 0.00000 0.07930 0.07927 5.53903 R12 2.03014 0.00000 0.00000 -0.00005 -0.00005 2.03008 R13 2.02322 0.00017 0.00000 -0.00042 -0.00041 2.02281 R14 4.17684 0.00072 0.00000 -0.00108 -0.00106 4.17578 R15 4.69650 -0.00053 0.00000 0.02251 0.02255 4.71905 R16 4.50961 0.00013 0.00000 0.00024 0.00021 4.50982 R17 4.51475 -0.00010 0.00000 -0.01260 -0.01263 4.50212 R18 2.02906 -0.00002 0.00000 -0.00016 -0.00016 2.02890 R19 2.02375 -0.00020 0.00000 0.00148 0.00147 2.02523 R20 2.59919 0.00004 0.00000 -0.00037 -0.00036 2.59883 R21 2.02276 0.00046 0.00000 0.00071 0.00070 2.02346 R22 2.02913 -0.00002 0.00000 0.00032 0.00032 2.02946 A1 2.09358 0.00009 0.00000 0.00065 0.00064 2.09423 A2 2.10694 0.00023 0.00000 -0.00019 -0.00020 2.10673 A3 2.00173 -0.00014 0.00000 0.00228 0.00228 2.00401 A4 2.12039 -0.00055 0.00000 0.00201 0.00197 2.12237 A5 2.07499 0.00034 0.00000 0.00007 0.00006 2.07505 A6 2.06352 0.00023 0.00000 -0.00028 -0.00028 2.06323 A7 2.12192 -0.00082 0.00000 0.00101 0.00099 2.12292 A8 2.06307 0.00042 0.00000 -0.00085 -0.00084 2.06223 A9 2.07485 0.00038 0.00000 -0.00032 -0.00031 2.07454 A10 2.09344 0.00003 0.00000 -0.00039 -0.00039 2.09305 A11 2.10954 -0.00002 0.00000 -0.00225 -0.00227 2.10727 A12 2.00095 0.00004 0.00000 0.00048 0.00047 2.00143 A13 2.01106 -0.00001 0.00000 -0.00041 -0.00042 2.01064 A14 2.09142 -0.00019 0.00000 0.00265 0.00264 2.09406 A15 2.09300 0.00017 0.00000 -0.00306 -0.00304 2.08996 A16 2.09476 -0.00041 0.00000 0.00141 0.00139 2.09615 A17 2.09189 -0.00004 0.00000 -0.00379 -0.00383 2.08807 A18 2.00967 0.00025 0.00000 -0.00362 -0.00366 2.00600 D1 -3.00027 0.00013 0.00000 0.00042 0.00043 -2.99985 D2 -0.09787 0.00026 0.00000 0.00907 0.00906 -0.08881 D3 0.58490 -0.00029 0.00000 -0.00728 -0.00725 0.57765 D4 -2.79589 -0.00016 0.00000 0.00136 0.00138 -2.79450 D5 0.00046 0.00005 0.00000 -0.00043 -0.00043 0.00003 D6 2.90898 0.00002 0.00000 -0.00127 -0.00128 2.90769 D7 -2.90346 -0.00009 0.00000 -0.00907 -0.00905 -2.91251 D8 0.00506 -0.00012 0.00000 -0.00990 -0.00990 -0.00484 D9 3.00038 -0.00007 0.00000 -0.00030 -0.00031 3.00007 D10 -0.58060 0.00006 0.00000 -0.00586 -0.00589 -0.58649 D11 0.09339 -0.00004 0.00000 0.00061 0.00062 0.09401 D12 2.79560 0.00008 0.00000 -0.00495 -0.00497 2.79063 D13 2.69213 -0.00045 0.00000 -0.03794 -0.03793 2.65419 D14 0.00715 -0.00001 0.00000 -0.02215 -0.02215 -0.01500 D15 0.00888 -0.00039 0.00000 -0.03582 -0.03581 -0.02694 D16 -2.67610 0.00005 0.00000 -0.02003 -0.02004 -2.69613 Item Value Threshold Converged? Maximum Force 0.000819 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.073002 0.001800 NO RMS Displacement 0.022021 0.001200 NO Predicted change in Energy=-1.793628D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085876 -0.034088 -0.009158 2 6 0 -0.008018 -0.227098 1.343138 3 6 0 1.120026 -0.200046 2.166447 4 6 0 2.373830 0.020861 1.660394 5 1 0 -0.805271 0.070099 -0.599824 6 1 0 0.947774 -0.367311 -0.550635 7 1 0 -0.976428 -0.189008 1.806947 8 1 0 0.971059 -0.137688 3.228743 9 1 0 3.203147 0.165895 2.327674 10 1 0 2.640816 -0.333250 0.686158 11 6 0 1.018925 1.975277 -0.100566 12 1 0 1.120520 1.888959 -1.165905 13 1 0 0.118383 2.449575 0.235015 14 6 0 2.138964 1.995689 0.697171 15 1 0 2.118323 2.504875 1.638897 16 1 0 3.111457 1.910982 0.249472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369223 0.000000 3 C 2.414593 1.396801 0.000000 4 C 2.832870 2.415644 1.370005 0.000000 5 H 1.074190 2.121094 3.381124 3.900986 0.000000 6 H 1.071029 2.125929 2.727670 2.659504 1.807460 7 H 2.109674 1.074424 2.127082 3.360022 2.426721 8 H 3.358316 2.126522 1.074502 2.110124 4.225689 9 H 3.901045 3.381618 2.121156 1.074274 4.964558 10 H 2.664710 2.731156 2.126452 1.070426 3.700264 11 C 2.217314 2.826543 3.143501 2.959137 2.684520 12 H 2.471166 3.470820 3.933003 3.612277 2.708758 13 H 2.495848 2.899739 3.428441 3.607963 2.685516 14 C 2.972215 3.157148 2.831653 2.209730 3.749481 15 H 3.645992 3.474547 2.931127 2.497213 4.414454 16 H 3.606151 3.936828 3.478079 2.471307 4.410319 6 7 8 9 10 6 H 0.000000 7 H 3.048366 0.000000 8 H 3.786419 2.411814 0.000000 9 H 3.695360 4.226815 2.426171 0.000000 10 H 2.096952 3.789647 3.048126 1.805530 0.000000 11 C 2.386492 3.507730 3.943503 3.733771 2.928952 12 H 2.345027 4.189629 4.841753 4.417169 3.267973 13 H 3.039733 3.260629 4.047641 4.371520 3.782897 14 C 2.925700 3.963606 3.510578 2.671923 2.382421 15 H 3.796536 4.106426 3.290436 2.668723 3.039023 16 H 3.242270 4.852473 4.201716 2.715264 2.334261 11 12 13 14 15 11 C 0.000000 12 H 1.073647 0.000000 13 H 1.071703 1.811393 0.000000 14 C 1.375242 2.125952 2.121873 0.000000 15 H 2.124825 3.040045 2.444116 1.070768 0.000000 16 H 2.122582 2.442868 3.041181 1.073943 1.808183 16 16 H 0.000000 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 -0.467669 -1.406749 0.493758 2 6 0 -1.314231 -0.667434 -0.288238 3 6 0 -1.276453 0.728854 -0.290671 4 6 0 -0.390824 1.425074 0.488977 5 1 0 -0.427350 -2.474246 0.381023 6 1 0 -0.148068 -1.043148 1.449139 7 1 0 -1.868789 -1.161930 -1.064334 8 1 0 -1.800118 1.248895 -1.071623 9 1 0 -0.294312 2.488520 0.371355 10 1 0 -0.097084 1.053184 1.448783 11 6 0 1.511286 -0.722734 -0.235860 12 1 0 1.999946 -1.282366 0.539215 13 1 0 1.389294 -1.241529 -1.165654 14 6 0 1.553314 0.651794 -0.221846 15 1 0 1.489267 1.200398 -1.139166 16 1 0 2.064669 1.159389 0.574531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4366194 3.6146909 2.3456003 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.3432043758 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= 4899809. SCF Done: E(RHF) = -231.603154780 A.U. after 14 cycles Convg = 0.2904D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000893178 -0.000737111 0.000795551 2 6 0.001070754 -0.000066347 0.000571414 3 6 -0.000539523 0.000413985 -0.000513309 4 6 -0.000935509 -0.000981586 0.000580274 5 1 0.000110739 0.000185128 -0.000131817 6 1 -0.000257534 0.000186327 -0.000146275 7 1 0.000013587 0.000238061 0.000128144 8 1 -0.000049576 0.000038770 -0.000008829 9 1 0.000015431 0.000083329 -0.000050332 10 1 0.000080223 0.000114855 -0.000364555 11 6 -0.000537051 0.001632725 0.000508711 12 1 0.000123089 -0.000301530 0.000125577 13 1 0.000320123 -0.000363439 -0.000512438 14 6 0.000327481 0.000549600 -0.001627032 15 1 -0.000599572 -0.001100768 0.000745008 16 1 -0.000035839 0.000108002 -0.000100092 ------------------------------------------------------------------- Cartesian Forces: Max 0.001632725 RMS 0.000574029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002037365 RMS 0.000595637 Search for a saddle point. Step number 20 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- -0.06832 0.01099 0.01188 0.01725 0.02450 Eigenvalues --- 0.02568 0.02934 0.03096 0.03259 0.04167 Eigenvalues --- 0.04700 0.04898 0.05315 0.08954 0.10974 Eigenvalues --- 0.12070 0.12583 0.12875 0.13016 0.13354 Eigenvalues --- 0.14105 0.16006 0.16300 0.16638 0.19167 Eigenvalues --- 0.21556 0.27091 0.31698 0.39009 0.39070 Eigenvalues --- 0.39520 0.39776 0.40060 0.40158 0.40656 Eigenvalues --- 0.40682 0.40721 0.42747 0.49006 0.58587 Eigenvalues --- 0.75517 0.761651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10102 -0.00138 -0.01140 0.53339 0.10391 R6 R7 R8 R9 R10 1 0.11673 0.00129 0.04073 -0.10050 0.00075 R11 R12 R13 R14 R15 1 0.04438 -0.00062 -0.00400 0.55478 0.04014 R16 R17 R18 R19 R20 1 0.07960 0.07592 -0.00116 -0.00438 -0.13075 R21 R22 A1 A2 A3 1 0.00293 0.00073 0.02609 0.04359 0.01263 A4 A5 A6 A7 A8 1 0.04025 -0.00160 -0.03319 0.03724 -0.03149 A9 A10 A11 A12 A13 1 0.00106 0.02316 0.04909 0.01129 0.01323 A14 A15 A16 A17 A18 1 0.05351 0.04607 0.04467 0.04743 0.01814 D1 D2 D3 D4 D5 1 0.01242 0.03542 -0.20820 -0.18520 -0.01290 D6 D7 D8 D9 D10 1 0.02031 -0.03969 -0.00648 -0.01152 0.20728 D11 D12 D13 D14 D15 1 -0.04078 0.17803 0.27260 0.00476 -0.00717 D16 1 -0.27500 RFO step: Lambda0=1.421838088D-05 Lambda=-1.24112595D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01433192 RMS(Int)= 0.00012760 Iteration 2 RMS(Cart)= 0.00011963 RMS(Int)= 0.00001056 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58746 -0.00059 0.00000 0.00167 0.00168 2.58913 R2 2.02993 0.00000 0.00000 0.00019 0.00019 2.03012 R3 2.02395 -0.00037 0.00000 -0.00065 -0.00064 2.02331 R4 4.19012 -0.00014 0.00000 -0.01722 -0.01720 4.17292 R5 4.71647 -0.00060 0.00000 -0.02038 -0.02035 4.69612 R6 2.63957 -0.00204 0.00000 -0.00558 -0.00559 2.63398 R7 2.03037 0.00005 0.00000 0.00011 0.00011 2.03047 R8 5.47971 0.00076 0.00000 0.00006 0.00004 5.47975 R9 2.58893 -0.00067 0.00000 0.00017 0.00018 2.58911 R10 2.03051 0.00000 0.00000 -0.00009 -0.00009 2.03043 R11 5.53903 -0.00076 0.00000 -0.05833 -0.05834 5.48068 R12 2.03008 -0.00001 0.00000 0.00002 0.00002 2.03011 R13 2.02281 0.00025 0.00000 0.00065 0.00065 2.02346 R14 4.17578 0.00173 0.00000 -0.00067 -0.00065 4.17513 R15 4.71905 -0.00095 0.00000 -0.02384 -0.02382 4.69523 R16 4.50982 0.00048 0.00000 -0.00286 -0.00289 4.50693 R17 4.50212 0.00017 0.00000 0.00210 0.00208 4.50421 R18 2.02890 -0.00009 0.00000 0.00022 0.00022 2.02912 R19 2.02523 -0.00051 0.00000 -0.00186 -0.00186 2.02336 R20 2.59883 -0.00016 0.00000 0.00161 0.00162 2.60045 R21 2.02346 0.00079 0.00000 0.00031 0.00031 2.02376 R22 2.02946 0.00000 0.00000 -0.00033 -0.00033 2.02913 A1 2.09423 0.00011 0.00000 -0.00067 -0.00067 2.09356 A2 2.10673 0.00048 0.00000 0.00227 0.00225 2.10899 A3 2.00401 -0.00031 0.00000 -0.00330 -0.00330 2.00070 A4 2.12237 -0.00110 0.00000 -0.00250 -0.00251 2.11986 A5 2.07505 0.00065 0.00000 0.00043 0.00043 2.07549 A6 2.06323 0.00043 0.00000 0.00126 0.00126 2.06449 A7 2.12292 -0.00166 0.00000 -0.00338 -0.00339 2.11953 A8 2.06223 0.00079 0.00000 0.00243 0.00244 2.06467 A9 2.07454 0.00081 0.00000 0.00123 0.00124 2.07577 A10 2.09305 0.00006 0.00000 0.00080 0.00080 2.09384 A11 2.10727 0.00017 0.00000 0.00154 0.00154 2.10881 A12 2.00143 -0.00006 0.00000 -0.00047 -0.00047 2.00095 A13 2.01064 0.00007 0.00000 -0.00090 -0.00091 2.00973 A14 2.09406 -0.00023 0.00000 -0.00434 -0.00434 2.08971 A15 2.08996 0.00033 0.00000 0.00435 0.00436 2.09432 A16 2.09615 -0.00062 0.00000 -0.00229 -0.00229 2.09386 A17 2.08807 0.00011 0.00000 0.00196 0.00194 2.09001 A18 2.00600 0.00035 0.00000 0.00409 0.00408 2.01008 D1 -2.99985 0.00019 0.00000 -0.00062 -0.00061 -3.00046 D2 -0.08881 0.00021 0.00000 -0.00453 -0.00453 -0.09334 D3 0.57765 -0.00047 0.00000 0.00470 0.00473 0.58237 D4 -2.79450 -0.00045 0.00000 0.00079 0.00081 -2.79369 D5 0.00003 0.00028 0.00000 0.00054 0.00054 0.00057 D6 2.90769 0.00012 0.00000 0.00213 0.00213 2.90982 D7 -2.91251 0.00023 0.00000 0.00452 0.00453 -2.90797 D8 -0.00484 0.00007 0.00000 0.00612 0.00612 0.00128 D9 3.00007 -0.00016 0.00000 0.00020 0.00020 3.00027 D10 -0.58649 0.00025 0.00000 0.00493 0.00492 -0.58158 D11 0.09401 0.00000 0.00000 -0.00156 -0.00155 0.09245 D12 2.79063 0.00042 0.00000 0.00317 0.00317 2.79380 D13 2.65419 0.00011 0.00000 0.02446 0.02446 2.67866 D14 -0.01500 0.00040 0.00000 0.01441 0.01441 -0.00059 D15 -0.02694 -0.00034 0.00000 0.02688 0.02688 -0.00006 D16 -2.69613 -0.00006 0.00000 0.01683 0.01683 -2.67931 Item Value Threshold Converged? Maximum Force 0.002037 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.047127 0.001800 NO RMS Displacement 0.014318 0.001200 NO Predicted change in Energy=-5.536406D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090863 -0.029643 -0.004586 2 6 0 -0.004795 -0.221014 1.348717 3 6 0 1.122597 -0.198599 2.168037 4 6 0 2.374693 0.016462 1.655033 5 1 0 -0.799924 0.078075 -0.595346 6 1 0 0.948087 -0.370801 -0.547868 7 1 0 -0.972651 -0.173834 1.812978 8 1 0 0.978594 -0.136255 3.230972 9 1 0 3.208707 0.158712 2.317059 10 1 0 2.635200 -0.335498 0.677888 11 6 0 1.017663 1.972041 -0.107082 12 1 0 1.132907 1.885329 -1.171118 13 1 0 0.113164 2.445564 0.215555 14 6 0 2.131669 1.994123 0.700477 15 1 0 2.093385 2.485091 1.651464 16 1 0 3.109222 1.923971 0.261789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370110 0.000000 3 C 2.411081 1.393844 0.000000 4 C 2.823534 2.410849 1.370098 0.000000 5 H 1.074291 2.121571 3.377709 3.891812 0.000000 6 H 1.070690 2.127782 2.726948 2.652914 1.805349 7 H 2.110779 1.074480 2.125263 3.356467 2.427616 8 H 3.356823 2.125352 1.074455 2.110923 4.224899 9 H 3.891846 3.377643 2.121729 1.074287 4.955575 10 H 2.651974 2.726296 2.127734 1.070771 3.686766 11 C 2.208213 2.823874 3.146245 2.961566 2.670043 12 H 2.472604 3.475718 3.936092 3.608578 2.708045 13 H 2.485077 2.899760 3.438421 3.617617 2.663887 14 C 2.959330 3.145080 2.824888 2.209386 3.734252 15 H 3.616142 3.437589 2.900253 2.484608 4.383276 16 H 3.605282 3.934397 3.476459 2.473713 4.407202 6 7 8 9 10 6 H 0.000000 7 H 3.049856 0.000000 8 H 3.786235 2.412359 0.000000 9 H 3.687628 4.224741 2.428095 0.000000 10 H 2.085683 3.785650 3.049963 1.805557 0.000000 11 C 2.384962 3.500394 3.948296 3.737017 2.925293 12 H 2.347919 4.192655 4.846546 4.411070 3.256959 13 H 3.035099 3.254535 4.062941 4.385020 3.782687 14 C 2.924398 3.946454 3.503069 2.672468 2.383524 15 H 3.782180 4.061593 3.257154 2.664395 3.032677 16 H 3.254540 4.844446 4.195254 2.711120 2.345855 11 12 13 14 15 11 C 0.000000 12 H 1.073766 0.000000 13 H 1.070718 1.810139 0.000000 14 C 1.376099 2.124202 2.124456 0.000000 15 H 2.124354 3.041250 2.446358 1.070929 0.000000 16 H 2.124381 2.441422 3.041474 1.073769 1.810519 16 16 H 0.000000 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 0.422202 1.412631 0.494412 2 6 0 1.291352 0.701253 -0.290266 3 6 0 1.296918 -0.692580 -0.290614 4 6 0 0.432861 -1.410882 0.493360 5 1 0 0.347417 2.478395 0.381908 6 1 0 0.119064 1.042659 1.452329 7 1 0 1.825019 1.212762 -1.070052 8 1 0 1.835586 -1.199573 -1.069877 9 1 0 0.366052 -2.477145 0.380614 10 1 0 0.125834 -1.043013 1.450940 11 6 0 -1.531843 0.683432 -0.230974 12 1 0 -2.041844 1.214841 0.550357 13 1 0 -1.428462 1.218407 -1.152685 14 6 0 -1.527319 -0.692659 -0.229991 15 1 0 -1.420426 -1.227938 -1.151370 16 1 0 -2.033272 -1.226565 0.552271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4483812 3.6239445 2.3551052 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.5782094427 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= 4899809. SCF Done: E(RHF) = -231.603207832 A.U. after 13 cycles Convg = 0.8589D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132974 0.000248977 -0.000177202 2 6 -0.000301694 -0.000019365 -0.000074291 3 6 0.000202372 0.000013469 0.000147069 4 6 0.000154770 0.000194845 -0.000128577 5 1 -0.000016405 -0.000009694 0.000004100 6 1 0.000052972 -0.000081370 -0.000009596 7 1 -0.000003286 -0.000036830 -0.000019576 8 1 0.000017914 0.000028409 0.000002264 9 1 -0.000000262 0.000017670 0.000004010 10 1 0.000011280 -0.000129624 0.000059272 11 6 0.000028815 -0.000289533 -0.000040259 12 1 0.000004447 0.000018011 -0.000014827 13 1 -0.000040553 0.000024628 0.000073742 14 6 0.000019363 -0.000009035 0.000273710 15 1 0.000015147 -0.000014751 -0.000099586 16 1 -0.000011906 0.000044192 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301694 RMS 0.000108505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000446429 RMS 0.000107086 Search for a saddle point. Step number 21 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- -0.07315 0.00861 0.01128 0.01909 0.02473 Eigenvalues --- 0.02623 0.02938 0.03071 0.03254 0.04167 Eigenvalues --- 0.04679 0.04921 0.05526 0.08783 0.11008 Eigenvalues --- 0.12073 0.12581 0.12924 0.13092 0.13382 Eigenvalues --- 0.14097 0.16010 0.16376 0.16658 0.19623 Eigenvalues --- 0.21570 0.27458 0.32408 0.39020 0.39067 Eigenvalues --- 0.39497 0.39776 0.40068 0.40156 0.40661 Eigenvalues --- 0.40682 0.40726 0.43069 0.49890 0.58716 Eigenvalues --- 0.75557 0.767641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10259 -0.00154 -0.01070 0.54246 0.09660 R6 R7 R8 R9 R10 1 0.12046 0.00147 0.02404 -0.10181 0.00069 R11 R12 R13 R14 R15 1 0.04623 -0.00052 -0.00306 0.54729 0.04824 R16 R17 R18 R19 R20 1 0.08930 0.10996 -0.00128 -0.00442 -0.13273 R21 R22 A1 A2 A3 1 0.00453 0.00082 0.02587 0.04125 0.01584 A4 A5 A6 A7 A8 1 0.04458 -0.00401 -0.03584 0.03928 -0.03253 A9 A10 A11 A12 A13 1 -0.00172 0.02054 0.04871 0.01001 0.01579 A14 A15 A16 A17 A18 1 0.05319 0.04658 0.04173 0.04967 0.01362 D1 D2 D3 D4 D5 1 0.01693 0.03532 -0.20392 -0.18553 -0.01925 D6 D7 D8 D9 D10 1 0.00503 -0.04157 -0.01730 -0.01782 0.19238 D11 D12 D13 D14 D15 1 -0.03831 0.17190 0.26539 0.00571 -0.02024 D16 1 -0.27993 RFO step: Lambda0=5.432995836D-07 Lambda=-2.48472847D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00206364 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58913 0.00021 0.00000 -0.00018 -0.00018 2.58896 R2 2.03012 0.00001 0.00000 0.00002 0.00002 2.03013 R3 2.02331 0.00009 0.00000 0.00026 0.00026 2.02358 R4 4.17292 0.00005 0.00000 0.00254 0.00254 4.17546 R5 4.69612 0.00000 0.00000 -0.00056 -0.00056 4.69555 R6 2.63398 0.00045 0.00000 0.00161 0.00161 2.63559 R7 2.03047 -0.00001 0.00000 -0.00002 -0.00002 2.03045 R8 5.47975 -0.00017 0.00000 0.00070 0.00070 5.48045 R9 2.58911 0.00013 0.00000 -0.00022 -0.00022 2.58889 R10 2.03043 0.00000 0.00000 0.00002 0.00002 2.03045 R11 5.48068 0.00000 0.00000 -0.00356 -0.00356 5.47713 R12 2.03011 0.00000 0.00000 0.00001 0.00001 2.03012 R13 2.02346 -0.00004 0.00000 0.00006 0.00006 2.02353 R14 4.17513 -0.00032 0.00000 0.00075 0.00075 4.17589 R15 4.69523 0.00013 0.00000 0.00151 0.00151 4.69674 R16 4.50693 -0.00005 0.00000 -0.00057 -0.00057 4.50635 R17 4.50421 0.00008 0.00000 0.00519 0.00518 4.50939 R18 2.02912 0.00001 0.00000 -0.00001 -0.00001 2.02912 R19 2.02336 0.00011 0.00000 0.00025 0.00025 2.02361 R20 2.60045 0.00004 0.00000 -0.00043 -0.00043 2.60002 R21 2.02376 -0.00016 0.00000 -0.00017 -0.00017 2.02359 R22 2.02913 -0.00001 0.00000 -0.00003 -0.00003 2.02910 A1 2.09356 0.00000 0.00000 0.00029 0.00029 2.09385 A2 2.10899 -0.00007 0.00000 -0.00025 -0.00025 2.10874 A3 2.00070 0.00003 0.00000 0.00030 0.00030 2.00101 A4 2.11986 0.00011 0.00000 0.00028 0.00028 2.12014 A5 2.07549 -0.00008 0.00000 0.00002 0.00002 2.07550 A6 2.06449 -0.00004 0.00000 -0.00028 -0.00028 2.06421 A7 2.11953 0.00022 0.00000 0.00056 0.00055 2.12008 A8 2.06467 -0.00010 0.00000 -0.00044 -0.00044 2.06423 A9 2.07577 -0.00012 0.00000 -0.00032 -0.00032 2.07545 A10 2.09384 0.00000 0.00000 -0.00011 -0.00011 2.09374 A11 2.10881 -0.00003 0.00000 0.00014 0.00014 2.10895 A12 2.00095 0.00001 0.00000 0.00005 0.00005 2.00100 A13 2.00973 0.00001 0.00000 0.00042 0.00042 2.01015 A14 2.08971 0.00000 0.00000 0.00017 0.00017 2.08988 A15 2.09432 -0.00007 0.00000 -0.00060 -0.00060 2.09372 A16 2.09386 0.00007 0.00000 -0.00021 -0.00021 2.09365 A17 2.09001 -0.00003 0.00000 0.00004 0.00004 2.09004 A18 2.01008 -0.00003 0.00000 0.00017 0.00017 2.01025 D1 -3.00046 0.00001 0.00000 0.00065 0.00065 -2.99982 D2 -0.09334 -0.00003 0.00000 0.00069 0.00069 -0.09266 D3 0.58237 0.00010 0.00000 -0.00034 -0.00034 0.58203 D4 -2.79369 0.00007 0.00000 -0.00030 -0.00030 -2.79399 D5 0.00057 -0.00006 0.00000 -0.00107 -0.00107 -0.00049 D6 2.90982 -0.00007 0.00000 -0.00211 -0.00211 2.90772 D7 -2.90797 -0.00002 0.00000 -0.00115 -0.00115 -2.90912 D8 0.00128 -0.00003 0.00000 -0.00219 -0.00219 -0.00091 D9 3.00027 -0.00001 0.00000 -0.00086 -0.00086 2.99941 D10 -0.58158 -0.00006 0.00000 -0.00061 -0.00062 -0.58219 D11 0.09245 -0.00001 0.00000 0.00020 0.00020 0.09265 D12 2.79380 -0.00006 0.00000 0.00044 0.00044 2.79424 D13 2.67866 0.00000 0.00000 0.00143 0.00143 2.68009 D14 -0.00059 -0.00004 0.00000 0.00140 0.00140 0.00081 D15 -0.00006 0.00014 0.00000 0.00137 0.00137 0.00131 D16 -2.67931 0.00010 0.00000 0.00134 0.00134 -2.67797 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.005366 0.001800 NO RMS Displacement 0.002064 0.001200 NO Predicted change in Energy=-9.706531D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088959 -0.029945 -0.004715 2 6 0 -0.005241 -0.221262 1.348604 3 6 0 1.123437 -0.198411 2.167591 4 6 0 2.375412 0.015777 1.654236 5 1 0 -0.802286 0.078016 -0.594755 6 1 0 0.946121 -0.370660 -0.548647 7 1 0 -0.972627 -0.174478 1.813851 8 1 0 0.979770 -0.134095 3.230467 9 1 0 3.209390 0.159065 2.316094 10 1 0 2.635953 -0.337520 0.677547 11 6 0 1.018929 1.971732 -0.107626 12 1 0 1.135746 1.884722 -1.171464 13 1 0 0.113821 2.445064 0.214013 14 6 0 2.131442 1.994682 0.701574 15 1 0 2.090772 2.484830 1.652781 16 1 0 3.109784 1.926207 0.264415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370017 0.000000 3 C 2.411937 1.394696 0.000000 4 C 2.825257 2.411868 1.369982 0.000000 5 H 1.074301 2.121672 3.378666 3.893534 0.000000 6 H 1.070830 2.127668 2.727465 2.654224 1.805648 7 H 2.110696 1.074468 2.125839 3.357237 2.427788 8 H 3.357200 2.125854 1.074468 2.110635 4.225286 9 H 3.893452 3.378541 2.121566 1.074293 4.957132 10 H 2.654668 2.727588 2.127743 1.070805 3.689568 11 C 2.209558 2.824669 3.145959 2.961413 2.672130 12 H 2.474473 3.476746 3.935592 3.607535 2.711595 13 H 2.484780 2.900132 3.438568 3.618076 2.663883 14 C 2.961367 3.145547 2.823993 2.209785 3.736421 15 H 3.616441 3.436383 2.898370 2.485406 4.383373 16 H 3.608926 3.935793 3.475867 2.473994 4.411153 6 7 8 9 10 6 H 0.000000 7 H 3.049833 0.000000 8 H 3.786661 2.412527 0.000000 9 H 3.689138 4.225253 2.427597 0.000000 10 H 2.088105 3.786769 3.049873 1.805620 0.000000 11 C 2.384660 3.502084 3.947013 3.736081 2.926416 12 H 2.347468 4.194956 4.845302 4.409190 3.256965 13 H 3.033592 3.256049 4.062133 4.384870 3.784017 14 C 2.926240 3.946855 3.500477 2.671729 2.386268 15 H 3.782901 4.059837 3.253028 2.664672 3.035452 16 H 3.258543 4.845587 4.192764 2.709631 2.349394 11 12 13 14 15 11 C 0.000000 12 H 1.073763 0.000000 13 H 1.070848 1.810486 0.000000 14 C 1.375870 2.124094 2.123995 0.000000 15 H 2.123947 3.041145 2.445397 1.070838 0.000000 16 H 2.124185 2.441371 3.040978 1.073754 1.810526 16 16 H 0.000000 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 0.427509 1.412898 0.493566 2 6 0 1.293741 0.697646 -0.290657 3 6 0 1.294032 -0.697050 -0.290463 4 6 0 0.428478 -1.412359 0.494394 5 1 0 0.356330 2.478833 0.380260 6 1 0 0.122777 1.044285 1.451657 7 1 0 1.829466 1.206554 -1.070715 8 1 0 1.829256 -1.205973 -1.070856 9 1 0 0.357454 -2.478299 0.381112 10 1 0 0.124071 -1.043819 1.452590 11 6 0 -1.530250 0.687432 -0.229640 12 1 0 -2.038652 1.219027 0.552602 13 1 0 -1.425552 1.223171 -1.150910 14 6 0 -1.529321 -0.688437 -0.230940 15 1 0 -1.422691 -1.222224 -1.153109 16 1 0 -2.037586 -1.222342 0.549803 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4449843 3.6236526 2.3541832 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.5429967313 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) 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= 4899809. SCF Done: E(RHF) = -231.603208288 A.U. after 11 cycles Convg = 0.2391D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080124 -0.000060410 -0.000008769 2 6 0.000131678 0.000013266 0.000085564 3 6 -0.000143176 0.000007627 -0.000147920 4 6 0.000009906 0.000034661 0.000014964 5 1 0.000003771 0.000008559 0.000015613 6 1 -0.000038906 -0.000019023 0.000020575 7 1 0.000002676 0.000020140 0.000002349 8 1 -0.000006755 -0.000021786 -0.000000083 9 1 -0.000003590 -0.000012045 0.000004659 10 1 -0.000023354 0.000021313 -0.000003641 11 6 -0.000008689 0.000120672 0.000040784 12 1 -0.000031135 -0.000024973 -0.000003328 13 1 0.000005736 -0.000054515 -0.000023349 14 6 -0.000030651 0.000035448 -0.000005964 15 1 0.000037699 -0.000031144 -0.000017185 16 1 0.000014665 -0.000037790 0.000025728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147920 RMS 0.000048387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000204084 RMS 0.000039070 Search for a saddle point. Step number 22 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- -0.07468 0.00824 0.01118 0.02018 0.02281 Eigenvalues --- 0.02600 0.02957 0.03069 0.03237 0.04167 Eigenvalues --- 0.04691 0.04968 0.05656 0.08961 0.11042 Eigenvalues --- 0.12301 0.12582 0.12976 0.13139 0.13390 Eigenvalues --- 0.14108 0.16018 0.16535 0.16718 0.19794 Eigenvalues --- 0.21617 0.28463 0.32556 0.39032 0.39069 Eigenvalues --- 0.39509 0.39777 0.40071 0.40159 0.40668 Eigenvalues --- 0.40687 0.40805 0.43184 0.50452 0.58864 Eigenvalues --- 0.75557 0.773411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10178 -0.00195 -0.01259 0.53583 0.09071 R6 R7 R8 R9 R10 1 0.11269 0.00147 0.02621 -0.10172 0.00114 R11 R12 R13 R14 R15 1 0.04265 -0.00064 -0.00341 0.54976 0.05427 R16 R17 R18 R19 R20 1 0.10388 0.12647 -0.00149 -0.00633 -0.13379 R21 R22 A1 A2 A3 1 0.00144 0.00078 0.02410 0.03911 0.01681 A4 A5 A6 A7 A8 1 0.04239 -0.00335 -0.03569 0.04229 -0.03424 A9 A10 A11 A12 A13 1 -0.00345 0.02009 0.04510 0.01112 0.01435 A14 A15 A16 A17 A18 1 0.05548 0.04924 0.04482 0.05411 0.00977 D1 D2 D3 D4 D5 1 0.01911 0.03077 -0.19477 -0.18312 -0.01598 D6 D7 D8 D9 D10 1 0.00583 -0.03168 -0.00987 -0.01600 0.18685 D11 D12 D13 D14 D15 1 -0.03400 0.16885 0.28061 0.01299 -0.01314 D16 1 -0.28075 RFO step: Lambda0=1.209047258D-09 Lambda=-5.51191501D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101876 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58896 -0.00005 0.00000 -0.00003 -0.00003 2.58893 R2 2.03013 -0.00001 0.00000 -0.00002 -0.00002 2.03012 R3 2.02358 -0.00006 0.00000 -0.00009 -0.00009 2.02348 R4 4.17546 -0.00006 0.00000 -0.00034 -0.00034 4.17512 R5 4.69555 0.00004 0.00000 -0.00016 -0.00016 4.69539 R6 2.63559 -0.00020 0.00000 -0.00047 -0.00047 2.63513 R7 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R8 5.48045 -0.00001 0.00000 -0.00221 -0.00221 5.47824 R9 2.58889 -0.00002 0.00000 0.00002 0.00002 2.58891 R10 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R11 5.47713 0.00002 0.00000 0.00121 0.00121 5.47834 R12 2.03012 0.00000 0.00000 -0.00001 -0.00001 2.03011 R13 2.02353 -0.00001 0.00000 -0.00004 -0.00004 2.02349 R14 4.17589 0.00000 0.00000 -0.00018 -0.00018 4.17571 R15 4.69674 -0.00003 0.00000 -0.00094 -0.00094 4.69580 R16 4.50635 0.00005 0.00000 0.00143 0.00143 4.50779 R17 4.50939 -0.00001 0.00000 -0.00115 -0.00115 4.50824 R18 2.02912 0.00000 0.00000 0.00001 0.00001 2.02912 R19 2.02361 -0.00005 0.00000 -0.00009 -0.00009 2.02352 R20 2.60002 0.00001 0.00000 0.00002 0.00002 2.60004 R21 2.02359 -0.00002 0.00000 -0.00005 -0.00005 2.02354 R22 2.02910 0.00001 0.00000 0.00002 0.00002 2.02912 A1 2.09385 -0.00001 0.00000 -0.00013 -0.00013 2.09372 A2 2.10874 0.00001 0.00000 0.00004 0.00004 2.10878 A3 2.00101 0.00001 0.00000 0.00003 0.00003 2.00104 A4 2.12014 -0.00002 0.00000 -0.00005 -0.00005 2.12009 A5 2.07550 0.00002 0.00000 -0.00003 -0.00003 2.07547 A6 2.06421 0.00001 0.00000 0.00006 0.00006 2.06427 A7 2.12008 0.00001 0.00000 0.00002 0.00002 2.12010 A8 2.06423 -0.00001 0.00000 0.00004 0.00004 2.06427 A9 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A10 2.09374 0.00000 0.00000 -0.00002 -0.00002 2.09372 A11 2.10895 -0.00002 0.00000 -0.00017 -0.00017 2.10878 A12 2.00100 0.00002 0.00000 0.00007 0.00007 2.00107 A13 2.01015 -0.00004 0.00000 -0.00015 -0.00015 2.01000 A14 2.08988 0.00002 0.00000 0.00022 0.00022 2.09010 A15 2.09372 0.00006 0.00000 0.00029 0.00029 2.09401 A16 2.09365 0.00003 0.00000 0.00030 0.00030 2.09396 A17 2.09004 0.00003 0.00000 0.00011 0.00011 2.09015 A18 2.01025 -0.00003 0.00000 -0.00020 -0.00020 2.01004 D1 -2.99982 0.00001 0.00000 0.00006 0.00006 -2.99975 D2 -0.09266 0.00001 0.00000 -0.00005 -0.00005 -0.09271 D3 0.58203 -0.00001 0.00000 0.00018 0.00018 0.58222 D4 -2.79399 -0.00001 0.00000 0.00007 0.00007 -2.79392 D5 -0.00049 0.00002 0.00000 0.00043 0.00043 -0.00007 D6 2.90772 0.00003 0.00000 0.00071 0.00071 2.90843 D7 -2.90912 0.00001 0.00000 0.00055 0.00055 -2.90857 D8 -0.00091 0.00002 0.00000 0.00084 0.00084 -0.00007 D9 2.99941 0.00002 0.00000 0.00031 0.00031 2.99972 D10 -0.58219 0.00002 0.00000 0.00003 0.00003 -0.58216 D11 0.09265 0.00001 0.00000 0.00002 0.00002 0.09267 D12 2.79424 0.00001 0.00000 -0.00026 -0.00026 2.79398 D13 2.68009 0.00006 0.00000 -0.00035 -0.00035 2.67974 D14 0.00081 0.00000 0.00000 -0.00081 -0.00081 0.00000 D15 0.00131 -0.00003 0.00000 -0.00118 -0.00118 0.00012 D16 -2.67797 -0.00008 0.00000 -0.00164 -0.00164 -2.67961 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.003208 0.001800 NO RMS Displacement 0.001019 0.001200 YES Predicted change in Energy=-2.749863D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089608 -0.030077 -0.004976 2 6 0 -0.005103 -0.221112 1.348331 3 6 0 1.123130 -0.198255 2.167513 4 6 0 2.375254 0.016149 1.654583 5 1 0 -0.801478 0.077941 -0.595230 6 1 0 0.946782 -0.371138 -0.548577 7 1 0 -0.972651 -0.173986 1.813212 8 1 0 0.979172 -0.134375 3.230378 9 1 0 3.209040 0.159144 2.316736 10 1 0 2.635963 -0.337016 0.677914 11 6 0 1.018445 1.971968 -0.107063 12 1 0 1.134049 1.885015 -1.171041 13 1 0 0.113405 2.444704 0.215480 14 6 0 2.131702 1.994626 0.701142 15 1 0 2.092401 2.484905 1.652309 16 1 0 3.109662 1.925231 0.263255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370002 0.000000 3 C 2.411672 1.394450 0.000000 4 C 2.824970 2.411676 1.369993 0.000000 5 H 1.074291 2.121574 3.378335 3.893213 0.000000 6 H 1.070781 2.127641 2.727295 2.654136 1.805620 7 H 2.110666 1.074470 2.125657 3.357050 2.427624 8 H 3.357041 2.125658 1.074470 2.110648 4.225053 9 H 3.893201 3.378331 2.121562 1.074288 4.956854 10 H 2.654143 2.727292 2.127634 1.070784 3.689050 11 C 2.209377 2.824079 3.145557 2.961344 2.671660 12 H 2.473487 3.475726 3.935235 3.607963 2.709860 13 H 2.484695 2.898961 3.437326 3.617300 2.663800 14 C 2.961111 3.145518 2.824215 2.209692 3.736015 15 H 3.617031 3.437216 2.899012 2.484908 4.383999 16 H 3.607756 3.935218 3.475875 2.473811 4.409818 6 7 8 9 10 6 H 0.000000 7 H 3.049777 0.000000 8 H 3.786504 2.412373 0.000000 9 H 3.689042 4.225051 2.427593 0.000000 10 H 2.087768 3.786499 3.049770 1.805639 0.000000 11 C 2.385417 3.501005 3.946738 3.736287 2.926425 12 H 2.347925 4.193260 4.845040 4.410081 3.257576 13 H 3.034348 3.254198 4.060888 4.384292 3.783532 14 C 2.926205 3.946718 3.501144 2.672040 2.385660 15 H 3.783295 4.060805 3.254260 2.664115 3.034492 16 H 3.257365 4.845034 4.193422 2.710300 2.348211 11 12 13 14 15 11 C 0.000000 12 H 1.073766 0.000000 13 H 1.070799 1.810360 0.000000 14 C 1.375882 2.124240 2.124137 0.000000 15 H 2.124118 3.041318 2.445919 1.070811 0.000000 16 H 2.124266 2.441694 3.041330 1.073763 1.810394 16 16 H 0.000000 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 0.427315 1.412578 0.494025 2 6 0 1.293481 0.697702 -0.290587 3 6 0 1.294054 -0.696747 -0.290622 4 6 0 0.428543 -1.412391 0.493997 5 1 0 0.355898 2.478498 0.380816 6 1 0 0.123070 1.043833 1.452166 7 1 0 1.828761 1.206903 -1.070763 8 1 0 1.829697 -1.205470 -1.070863 9 1 0 0.357987 -2.478356 0.380702 10 1 0 0.124016 -1.043935 1.452163 11 6 0 -1.529937 0.687436 -0.230322 12 1 0 -2.038008 1.220142 0.551382 13 1 0 -1.424390 1.222529 -1.151813 14 6 0 -1.529506 -0.688446 -0.230356 15 1 0 -1.423505 -1.223389 -1.151895 16 1 0 -2.037230 -1.221551 0.551297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454590 3.6241034 2.3545484 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.5548427256 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) 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= 4899809. SCF Done: E(RHF) = -231.603208564 A.U. after 10 cycles Convg = 0.1513D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004057 -0.000004339 -0.000012962 2 6 -0.000000925 -0.000005788 0.000018241 3 6 -0.000015748 -0.000001132 0.000004620 4 6 0.000008641 0.000005996 -0.000007911 5 1 -0.000000312 0.000000043 0.000000547 6 1 0.000003557 -0.000005214 -0.000000282 7 1 0.000000058 0.000002350 0.000000439 8 1 -0.000002178 -0.000001293 0.000000081 9 1 0.000002203 0.000003195 -0.000001049 10 1 0.000000546 0.000001330 -0.000003316 11 6 0.000001810 0.000001334 -0.000011177 12 1 0.000003793 0.000006099 0.000001441 13 1 0.000003202 -0.000000419 0.000005147 14 6 0.000000492 0.000003290 0.000017429 15 1 0.000001962 -0.000005019 -0.000009400 16 1 -0.000003045 -0.000000435 -0.000001848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018241 RMS 0.000006058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015096 RMS 0.000005373 Search for a saddle point. Step number 23 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Eigenvalues --- -0.07554 0.00858 0.01120 0.01963 0.02379 Eigenvalues --- 0.02587 0.02906 0.03068 0.03225 0.04152 Eigenvalues --- 0.04667 0.04999 0.05667 0.08903 0.11099 Eigenvalues --- 0.12333 0.12588 0.12991 0.13182 0.13387 Eigenvalues --- 0.14105 0.16031 0.16569 0.16927 0.19883 Eigenvalues --- 0.21639 0.29052 0.32666 0.39038 0.39067 Eigenvalues --- 0.39507 0.39789 0.40074 0.40165 0.40670 Eigenvalues --- 0.40686 0.40851 0.43231 0.50845 0.58978 Eigenvalues --- 0.75543 0.779561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10091 -0.00232 -0.01318 0.53805 0.09659 R6 R7 R8 R9 R10 1 0.11049 0.00146 0.03033 -0.10084 0.00124 R11 R12 R13 R14 R15 1 0.04047 -0.00060 -0.00352 0.54927 0.04999 R16 R17 R18 R19 R20 1 0.09457 0.12298 -0.00175 -0.00645 -0.13398 R21 R22 A1 A2 A3 1 -0.00112 0.00071 0.02429 0.03604 0.01989 A4 A5 A6 A7 A8 1 0.04263 -0.00227 -0.03618 0.04394 -0.03557 A9 A10 A11 A12 A13 1 -0.00248 0.02116 0.04319 0.01252 0.01476 A14 A15 A16 A17 A18 1 0.05604 0.04569 0.04588 0.05364 0.00942 D1 D2 D3 D4 D5 1 0.01619 0.03181 -0.19888 -0.18325 -0.01907 D6 D7 D8 D9 D10 1 0.00920 -0.03892 -0.01065 -0.01290 0.19163 D11 D12 D13 D14 D15 1 -0.03711 0.16742 0.28108 0.01258 -0.00718 D16 1 -0.27568 RFO step: Lambda0=1.402270036D-10 Lambda=-1.20140922D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011916 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58893 0.00001 0.00000 0.00001 0.00001 2.58894 R2 2.03012 0.00000 0.00000 0.00000 0.00000 2.03011 R3 2.02348 0.00000 0.00000 0.00002 0.00002 2.02351 R4 4.17512 0.00002 0.00000 0.00023 0.00023 4.17534 R5 4.69539 -0.00001 0.00000 -0.00005 -0.00005 4.69534 R6 2.63513 -0.00001 0.00000 0.00000 0.00000 2.63513 R7 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R8 5.47824 0.00000 0.00000 -0.00030 -0.00030 5.47794 R9 2.58891 0.00001 0.00000 0.00002 0.00002 2.58893 R10 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R11 5.47834 0.00000 0.00000 0.00015 0.00015 5.47848 R12 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R13 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 R14 4.17571 -0.00001 0.00000 -0.00009 -0.00009 4.17562 R15 4.69580 -0.00001 0.00000 -0.00010 -0.00010 4.69569 R16 4.50779 0.00001 0.00000 0.00027 0.00027 4.50805 R17 4.50824 0.00000 0.00000 -0.00022 -0.00022 4.50802 R18 2.02912 0.00000 0.00000 -0.00001 -0.00001 2.02912 R19 2.02352 0.00000 0.00000 0.00001 0.00001 2.02353 R20 2.60004 0.00000 0.00000 0.00000 0.00000 2.60004 R21 2.02354 -0.00001 0.00000 -0.00003 -0.00003 2.02351 R22 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 A1 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A2 2.10878 0.00000 0.00000 -0.00002 -0.00002 2.10876 A3 2.00104 0.00000 0.00000 0.00002 0.00002 2.00106 A4 2.12009 -0.00001 0.00000 -0.00001 -0.00001 2.12008 A5 2.07547 0.00001 0.00000 -0.00001 -0.00001 2.07547 A6 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 A7 2.12010 -0.00001 0.00000 -0.00002 -0.00002 2.12008 A8 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 A9 2.07545 0.00001 0.00000 0.00003 0.00003 2.07548 A10 2.09372 0.00000 0.00000 0.00002 0.00002 2.09375 A11 2.10878 0.00000 0.00000 0.00003 0.00003 2.10881 A12 2.00107 0.00000 0.00000 -0.00002 -0.00002 2.00105 A13 2.01000 0.00001 0.00000 0.00008 0.00008 2.01008 A14 2.09010 0.00000 0.00000 -0.00001 -0.00001 2.09009 A15 2.09401 -0.00001 0.00000 -0.00009 -0.00009 2.09392 A16 2.09396 0.00000 0.00000 0.00004 0.00004 2.09400 A17 2.09015 0.00000 0.00000 -0.00005 -0.00005 2.09009 A18 2.01004 0.00000 0.00000 0.00000 0.00000 2.01004 D1 -2.99975 0.00000 0.00000 -0.00001 -0.00001 -2.99976 D2 -0.09271 0.00000 0.00000 -0.00008 -0.00008 -0.09278 D3 0.58222 0.00000 0.00000 0.00000 0.00000 0.58221 D4 -2.79392 0.00000 0.00000 -0.00007 -0.00007 -2.79400 D5 -0.00007 0.00000 0.00000 0.00010 0.00010 0.00003 D6 2.90843 0.00000 0.00000 0.00010 0.00010 2.90853 D7 -2.90857 0.00000 0.00000 0.00017 0.00017 -2.90840 D8 -0.00007 0.00000 0.00000 0.00017 0.00017 0.00010 D9 2.99972 0.00000 0.00000 -0.00006 -0.00006 2.99965 D10 -0.58216 0.00000 0.00000 0.00002 0.00002 -0.58214 D11 0.09267 0.00000 0.00000 -0.00007 -0.00007 0.09261 D12 2.79398 0.00000 0.00000 0.00002 0.00002 2.79400 D13 2.67974 -0.00001 0.00000 -0.00023 -0.00023 2.67951 D14 0.00000 -0.00001 0.00000 -0.00019 -0.00019 -0.00019 D15 0.00012 0.00000 0.00000 -0.00021 -0.00021 -0.00009 D16 -2.67961 0.00001 0.00000 -0.00018 -0.00018 -2.67979 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000367 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-5.936927D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0708 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2094 -DE/DX = 0.0 ! ! R5 R(1,13) 2.4847 -DE/DX = 0.0 ! ! R6 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R7 R(2,7) 1.0745 -DE/DX = 0.0 ! ! R8 R(2,13) 2.899 -DE/DX = 0.0 ! ! R9 R(3,4) 1.37 -DE/DX = 0.0 ! ! R10 R(3,8) 1.0745 -DE/DX = 0.0 ! ! R11 R(3,15) 2.899 -DE/DX = 0.0 ! ! R12 R(4,9) 1.0743 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0708 -DE/DX = 0.0 ! ! R14 R(4,14) 2.2097 -DE/DX = 0.0 ! ! R15 R(4,15) 2.4849 -DE/DX = 0.0 ! ! R16 R(6,11) 2.3854 -DE/DX = 0.0 ! ! R17 R(10,14) 2.3857 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0738 -DE/DX = 0.0 ! ! R19 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R20 R(11,14) 1.3759 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0708 -DE/DX = 0.0 ! ! R22 R(14,16) 1.0738 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.9615 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A3 A(5,1,6) 114.6512 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4719 -DE/DX = 0.0 ! ! A5 A(1,2,7) 118.9159 -DE/DX = 0.0 ! ! A6 A(3,2,7) 118.2738 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4729 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.2739 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.9148 -DE/DX = 0.0 ! ! A10 A(3,4,9) 119.9614 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.8243 -DE/DX = 0.0 ! ! A12 A(9,4,10) 114.6531 -DE/DX = 0.0 ! ! A13 A(12,11,13) 115.1645 -DE/DX = 0.0 ! ! A14 A(12,11,14) 119.7539 -DE/DX = 0.0 ! ! A15 A(13,11,14) 119.9777 -DE/DX = 0.0 ! ! A16 A(11,14,15) 119.9749 -DE/DX = 0.0 ! ! A17 A(11,14,16) 119.7567 -DE/DX = 0.0 ! ! A18 A(15,14,16) 115.1671 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -171.8732 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -5.3117 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 33.3585 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -160.08 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.0038 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 166.6407 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) -166.6486 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -0.0041 -DE/DX = 0.0 ! ! D9 D(2,3,4,9) 171.8711 -DE/DX = 0.0 ! ! D10 D(2,3,4,10) -33.3555 -DE/DX = 0.0 ! ! D11 D(8,3,4,9) 5.3099 -DE/DX = 0.0 ! ! D12 D(8,3,4,10) 160.0832 -DE/DX = 0.0 ! ! D13 D(12,11,14,15) 153.5376 -DE/DX = 0.0 ! ! D14 D(12,11,14,16) 0.0002 -DE/DX = 0.0 ! ! D15 D(13,11,14,15) 0.0071 -DE/DX = 0.0 ! ! D16 D(13,11,14,16) -153.5303 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089608 -0.030077 -0.004976 2 6 0 -0.005103 -0.221112 1.348331 3 6 0 1.123130 -0.198255 2.167513 4 6 0 2.375254 0.016149 1.654583 5 1 0 -0.801478 0.077941 -0.595230 6 1 0 0.946782 -0.371138 -0.548577 7 1 0 -0.972651 -0.173986 1.813212 8 1 0 0.979172 -0.134375 3.230378 9 1 0 3.209040 0.159144 2.316736 10 1 0 2.635963 -0.337016 0.677914 11 6 0 1.018445 1.971968 -0.107063 12 1 0 1.134049 1.885015 -1.171041 13 1 0 0.113405 2.444704 0.215480 14 6 0 2.131702 1.994626 0.701142 15 1 0 2.092401 2.484905 1.652309 16 1 0 3.109662 1.925231 0.263255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370002 0.000000 3 C 2.411672 1.394450 0.000000 4 C 2.824970 2.411676 1.369993 0.000000 5 H 1.074291 2.121574 3.378335 3.893213 0.000000 6 H 1.070781 2.127641 2.727295 2.654136 1.805620 7 H 2.110666 1.074470 2.125657 3.357050 2.427624 8 H 3.357041 2.125658 1.074470 2.110648 4.225053 9 H 3.893201 3.378331 2.121562 1.074288 4.956854 10 H 2.654143 2.727292 2.127634 1.070784 3.689050 11 C 2.209377 2.824079 3.145557 2.961344 2.671660 12 H 2.473487 3.475726 3.935235 3.607963 2.709860 13 H 2.484695 2.898961 3.437326 3.617300 2.663800 14 C 2.961111 3.145518 2.824215 2.209692 3.736015 15 H 3.617031 3.437216 2.899012 2.484908 4.383999 16 H 3.607756 3.935218 3.475875 2.473811 4.409818 6 7 8 9 10 6 H 0.000000 7 H 3.049777 0.000000 8 H 3.786504 2.412373 0.000000 9 H 3.689042 4.225051 2.427593 0.000000 10 H 2.087768 3.786499 3.049770 1.805639 0.000000 11 C 2.385417 3.501005 3.946738 3.736287 2.926425 12 H 2.347925 4.193260 4.845040 4.410081 3.257576 13 H 3.034348 3.254198 4.060888 4.384292 3.783532 14 C 2.926205 3.946718 3.501144 2.672040 2.385660 15 H 3.783295 4.060805 3.254260 2.664115 3.034492 16 H 3.257365 4.845034 4.193422 2.710300 2.348211 11 12 13 14 15 11 C 0.000000 12 H 1.073766 0.000000 13 H 1.070799 1.810360 0.000000 14 C 1.375882 2.124240 2.124137 0.000000 15 H 2.124118 3.041318 2.445919 1.070811 0.000000 16 H 2.124266 2.441694 3.041330 1.073763 1.810394 16 16 H 0.000000 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 0.427315 1.412578 0.494025 2 6 0 1.293481 0.697702 -0.290587 3 6 0 1.294054 -0.696747 -0.290622 4 6 0 0.428543 -1.412391 0.493997 5 1 0 0.355898 2.478498 0.380816 6 1 0 0.123070 1.043833 1.452166 7 1 0 1.828761 1.206903 -1.070763 8 1 0 1.829697 -1.205470 -1.070863 9 1 0 0.357987 -2.478356 0.380702 10 1 0 0.124016 -1.043935 1.452163 11 6 0 -1.529937 0.687436 -0.230322 12 1 0 -2.038008 1.220142 0.551382 13 1 0 -1.424390 1.222529 -1.151813 14 6 0 -1.529506 -0.688446 -0.230356 15 1 0 -1.423505 -1.223389 -1.151895 16 1 0 -2.037230 -1.221551 0.551297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454590 3.6241034 2.3545484 ********************************************************************** 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 -- -11.17187 -11.17140 -11.16236 -11.16212 -11.15595 Alpha occ. eigenvalues -- -11.15554 -1.09752 -1.01490 -0.97893 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71238 -0.67579 -0.63967 -0.59519 Alpha occ. eigenvalues -- -0.56719 -0.56498 -0.51451 -0.50039 -0.48109 Alpha occ. eigenvalues -- -0.47758 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14241 0.17295 0.26625 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32852 0.33399 0.33554 0.35652 0.39610 Alpha virt. eigenvalues -- 0.39624 0.43800 0.44671 0.49574 0.53395 Alpha virt. eigenvalues -- 0.60227 0.66368 0.83946 0.88185 0.92840 Alpha virt. eigenvalues -- 0.97468 1.00369 1.00718 1.02726 1.06613 Alpha virt. eigenvalues -- 1.08579 1.08639 1.10664 1.12708 1.18703 Alpha virt. eigenvalues -- 1.20796 1.30190 1.31991 1.32447 1.33317 Alpha virt. eigenvalues -- 1.37294 1.38083 1.39956 1.42613 1.44079 Alpha virt. eigenvalues -- 1.47232 1.52606 1.57274 1.63115 1.67554 Alpha virt. eigenvalues -- 1.78622 1.88040 1.92907 2.21316 2.29889 Alpha virt. eigenvalues -- 2.77295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308044 0.464821 -0.101937 -0.029680 0.391032 0.400323 2 C 0.464821 5.237746 0.426752 -0.101935 -0.046105 -0.053648 3 C -0.101937 0.426752 5.237721 0.464827 0.003348 0.000360 4 C -0.029680 -0.101935 0.464827 5.307950 0.000194 -0.000045 5 H 0.391032 -0.046105 0.003348 0.000194 0.470321 -0.024173 6 H 0.400323 -0.053648 0.000360 -0.000045 -0.024173 0.464868 7 H -0.038994 0.406087 -0.038914 0.002420 -0.002546 0.001903 8 H 0.002420 -0.038915 0.406085 -0.038996 -0.000044 0.000042 9 H 0.000194 0.003348 -0.046108 0.391038 -0.000001 -0.000035 10 H -0.000046 0.000359 -0.053652 0.400320 -0.000035 0.004265 11 C 0.057146 -0.028700 -0.023488 -0.016148 -0.005137 -0.018166 12 H -0.010781 0.000492 0.000116 0.001089 -0.000034 -0.001613 13 H -0.010065 -0.003436 0.000717 0.000841 -0.000223 0.000591 14 C -0.016165 -0.023498 -0.028676 0.057176 0.000408 -0.004679 15 H 0.000841 0.000717 -0.003433 -0.010055 -0.000011 0.000012 16 H 0.001090 0.000116 0.000491 -0.010769 -0.000009 0.000160 7 8 9 10 11 12 1 C -0.038994 0.002420 0.000194 -0.000046 0.057146 -0.010781 2 C 0.406087 -0.038915 0.003348 0.000359 -0.028700 0.000492 3 C -0.038914 0.406085 -0.046108 -0.053652 -0.023488 0.000116 4 C 0.002420 -0.038996 0.391038 0.400320 -0.016148 0.001089 5 H -0.002546 -0.000044 -0.000001 -0.000035 -0.005137 -0.000034 6 H 0.001903 0.000042 -0.000035 0.004265 -0.018166 -0.001613 7 H 0.451168 -0.001633 -0.000044 0.000042 0.000679 -0.000007 8 H -0.001633 0.451171 -0.002546 0.001903 -0.000030 0.000001 9 H -0.000044 -0.002546 0.470318 -0.024171 0.000407 -0.000009 10 H 0.000042 0.001903 -0.024171 0.464867 -0.004675 0.000160 11 C 0.000679 -0.000030 0.000407 -0.004675 5.343619 0.392401 12 H -0.000007 0.000001 -0.000009 0.000160 0.392401 0.478602 13 H 0.000067 0.000006 -0.000011 0.000012 0.396625 -0.024578 14 C -0.000030 0.000679 -0.005130 -0.018147 0.439456 -0.049500 15 H 0.000006 0.000067 -0.000222 0.000590 -0.046150 0.002164 16 H 0.000001 -0.000006 -0.000034 -0.001611 -0.049500 -0.002414 13 14 15 16 1 C -0.010065 -0.016165 0.000841 0.001090 2 C -0.003436 -0.023498 0.000717 0.000116 3 C 0.000717 -0.028676 -0.003433 0.000491 4 C 0.000841 0.057176 -0.010055 -0.010769 5 H -0.000223 0.000408 -0.000011 -0.000009 6 H 0.000591 -0.004679 0.000012 0.000160 7 H 0.000067 -0.000030 0.000006 0.000001 8 H 0.000006 0.000679 0.000067 -0.000006 9 H -0.000011 -0.005130 -0.000222 -0.000034 10 H 0.000012 -0.018147 0.000590 -0.001611 11 C 0.396625 0.439456 -0.046150 -0.049500 12 H -0.024578 -0.049500 0.002164 -0.002414 13 H 0.461724 -0.046140 -0.002517 0.002163 14 C -0.046140 5.343511 0.396622 0.392405 15 H -0.002517 0.396622 0.461734 -0.024575 16 H 0.002163 0.392405 -0.024575 0.478587 Mulliken atomic charges: 1 1 C -0.418243 2 C -0.244202 3 C -0.244210 4 C -0.418227 5 H 0.213013 6 H 0.229836 7 H 0.219796 8 H 0.219797 9 H 0.213005 10 H 0.229818 11 C -0.438340 12 H 0.213911 13 H 0.224224 14 C -0.438292 15 H 0.224210 16 H 0.213905 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.024605 2 C -0.024406 3 C -0.024413 4 C 0.024597 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.000204 12 H 0.000000 13 H 0.000000 14 C -0.000178 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 597.2386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5720 Y= 0.0000 Z= 0.0645 Tot= 0.5756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4380 YY= -35.8790 ZZ= -37.4488 XY= -0.0027 XZ= -3.1314 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8494 YY= 2.7096 ZZ= 1.1398 XY= -0.0027 XZ= -3.1314 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5905 YYY= -0.0015 ZZZ= 0.4232 XYY= -1.5833 XXY= 0.0007 XXZ= -2.4925 XZZ= -1.1433 YZZ= -0.0005 YYZ= -1.1554 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1674 YYYY= -301.8644 ZZZZ= -99.5480 XXXY= -0.0114 XXXZ= -20.6185 YYYX= -0.0127 YYYZ= -0.0063 ZZZX= -4.3654 ZZZY= -0.0018 XXYY= -119.1873 XXZZ= -80.2016 YYZZ= -69.6685 XXYZ= -0.0035 YYXZ= -5.4944 ZZXY= -0.0010 N-N= 2.275548427256D+02 E-N=-9.934101564463D+02 KE= 2.311842208590D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,2,B6,1,A5,3,D4,0 H,3,B7,2,A6,1,D5,0 H,4,B8,3,A7,2,D6,0 H,4,B9,3,A8,2,D7,0 C,1,B10,2,A9,3,D8,0 H,11,B11,1,A10,2,D9,0 H,11,B12,1,A11,2,D10,0 C,11,B13,1,A12,2,D11,0 H,1,B14,2,A13,3,D12,0 H,14,B15,11,A14,1,D13,0 Variables: B1=1.37000224 B2=1.39444975 B3=1.36999337 B4=1.07429132 B5=1.07078118 B6=1.07446955 B7=1.07447044 B8=1.07428783 B9=1.07078382 B10=2.20937686 B11=1.07376619 B12=1.07079876 B13=1.37588162 B14=3.61703078 B15=1.07376322 A1=121.47194574 A2=121.47293203 A3=119.96152027 A4=120.82435175 A5=118.91586183 A6=118.27386604 A7=119.96139656 A8=120.82426741 A9=101.59909878 A10=91.01224016 A11=91.7652569 A12=109.14387962 A13=71.49599119 A14=119.75666633 D1=-0.00378131 D2=-171.87317035 D3=33.35852386 D4=166.56144097 D5=166.64069531 D6=171.8711301 D7=-33.35552515 D8=-58.79793132 D9=172.66394443 D10=-72.12011715 D11=50.55414729 D12=-45.89830052 D13=102.70795032 1\1\GINC-CH-135-09\FTS\RHF\3-21G\C6H10\CONDOR_JOB\23-Feb-2009\0\\# opt =(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity\\Butene\\0,1\C,0. 0896078941,-0.0300771557,-0.0049764746\C,-0.0051027377,-0.2211123981,1 .348331169\C,1.1231297002,-0.198255242,2.1675132212\C,2.3752540238,0.0 161490162,1.6545830875\H,-0.8014783301,0.0779410478,-0.5952300148\H,0. 9467823186,-0.3711376829,-0.5485774791\H,-0.9726510866,-0.1739855067,1 .8132118717\H,0.979171852,-0.1343753673,3.230378322\H,3.2090404734,0.1 591439871,2.3167363385\H,2.6359632577,-0.3370159727,0.6779136587\C,1.0 184449588,1.9719683479,-0.1070628909\H,1.1340485978,1.8850149773,-1.17 10406811\H,0.1134054305,2.4447044326,0.2154801661\C,2.1317018652,1.994 6264229,0.7011424766\H,2.092401268,2.484904866,1.6523091918\H,3.109661 9546,1.9252307905,0.2632546311\\Version=EM64L-G03RevE.01\State=1-A\HF= -231.6032086\RMSD=1.513e-09\RMSF=6.058e-06\Thermal=0.\Dipole=0.0906498 ,0.1621623,-0.1295045\PG=C01 [X(C6H10)]\\@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 13 minutes 21.8 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 23 14:06:39 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------ Butene ------ Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.0896078941,-0.0300771557,-0.0049764746 C,0,-0.0051027377,-0.2211123981,1.348331169 C,0,1.1231297002,-0.198255242,2.1675132212 C,0,2.3752540238,0.0161490162,1.6545830875 H,0,-0.8014783301,0.0779410478,-0.5952300148 H,0,0.9467823186,-0.3711376829,-0.5485774791 H,0,-0.9726510866,-0.1739855067,1.8132118717 H,0,0.979171852,-0.1343753673,3.230378322 H,0,3.2090404734,0.1591439871,2.3167363385 H,0,2.6359632577,-0.3370159727,0.6779136587 C,0,1.0184449588,1.9719683479,-0.1070628909 H,0,1.1340485978,1.8850149773,-1.1710406811 H,0,0.1134054305,2.4447044326,0.2154801661 C,0,2.1317018652,1.9946264229,0.7011424766 H,0,2.092401268,2.484904866,1.6523091918 H,0,3.1096619546,1.9252307905,0.2632546311 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0708 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2094 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.4847 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.0745 calculate D2E/DX2 analytically ! ! R8 R(2,13) 2.899 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.37 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.0745 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.899 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.0708 calculate D2E/DX2 analytically ! ! R14 R(4,14) 2.2097 calculate D2E/DX2 analytically ! ! R15 R(4,15) 2.4849 calculate D2E/DX2 analytically ! ! R16 R(6,11) 2.3854 calculate D2E/DX2 analytically ! ! R17 R(10,14) 2.3857 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.0738 calculate D2E/DX2 analytically ! ! R19 R(11,13) 1.0708 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.3759 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.0708 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.0738 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.9615 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.8244 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 114.6512 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4719 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 118.9159 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 118.2738 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4729 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.2739 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 118.9148 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 119.9614 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.8243 calculate D2E/DX2 analytically ! ! A12 A(9,4,10) 114.6531 calculate D2E/DX2 analytically ! ! A13 A(12,11,13) 115.1645 calculate D2E/DX2 analytically ! ! A14 A(12,11,14) 119.7539 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 119.9777 calculate D2E/DX2 analytically ! ! A16 A(11,14,15) 119.9749 calculate D2E/DX2 analytically ! ! A17 A(11,14,16) 119.7567 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 115.1671 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -171.8732 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) -5.3117 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 33.3585 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) -160.08 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -0.0038 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 166.6407 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) -166.6486 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) -0.0041 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,9) 171.8711 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,10) -33.3555 calculate D2E/DX2 analytically ! ! D11 D(8,3,4,9) 5.3099 calculate D2E/DX2 analytically ! ! D12 D(8,3,4,10) 160.0832 calculate D2E/DX2 analytically ! ! D13 D(12,11,14,15) 153.5376 calculate D2E/DX2 analytically ! ! D14 D(12,11,14,16) 0.0002 calculate D2E/DX2 analytically ! ! D15 D(13,11,14,15) 0.0071 calculate D2E/DX2 analytically ! ! D16 D(13,11,14,16) -153.5303 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089608 -0.030077 -0.004976 2 6 0 -0.005103 -0.221112 1.348331 3 6 0 1.123130 -0.198255 2.167513 4 6 0 2.375254 0.016149 1.654583 5 1 0 -0.801478 0.077941 -0.595230 6 1 0 0.946782 -0.371138 -0.548577 7 1 0 -0.972651 -0.173986 1.813212 8 1 0 0.979172 -0.134375 3.230378 9 1 0 3.209040 0.159144 2.316736 10 1 0 2.635963 -0.337016 0.677914 11 6 0 1.018445 1.971968 -0.107063 12 1 0 1.134049 1.885015 -1.171041 13 1 0 0.113405 2.444704 0.215480 14 6 0 2.131702 1.994626 0.701142 15 1 0 2.092401 2.484905 1.652309 16 1 0 3.109662 1.925231 0.263255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370002 0.000000 3 C 2.411672 1.394450 0.000000 4 C 2.824970 2.411676 1.369993 0.000000 5 H 1.074291 2.121574 3.378335 3.893213 0.000000 6 H 1.070781 2.127641 2.727295 2.654136 1.805620 7 H 2.110666 1.074470 2.125657 3.357050 2.427624 8 H 3.357041 2.125658 1.074470 2.110648 4.225053 9 H 3.893201 3.378331 2.121562 1.074288 4.956854 10 H 2.654143 2.727292 2.127634 1.070784 3.689050 11 C 2.209377 2.824079 3.145557 2.961344 2.671660 12 H 2.473487 3.475726 3.935235 3.607963 2.709860 13 H 2.484695 2.898961 3.437326 3.617300 2.663800 14 C 2.961111 3.145518 2.824215 2.209692 3.736015 15 H 3.617031 3.437216 2.899012 2.484908 4.383999 16 H 3.607756 3.935218 3.475875 2.473811 4.409818 6 7 8 9 10 6 H 0.000000 7 H 3.049777 0.000000 8 H 3.786504 2.412373 0.000000 9 H 3.689042 4.225051 2.427593 0.000000 10 H 2.087768 3.786499 3.049770 1.805639 0.000000 11 C 2.385417 3.501005 3.946738 3.736287 2.926425 12 H 2.347925 4.193260 4.845040 4.410081 3.257576 13 H 3.034348 3.254198 4.060888 4.384292 3.783532 14 C 2.926205 3.946718 3.501144 2.672040 2.385660 15 H 3.783295 4.060805 3.254260 2.664115 3.034492 16 H 3.257365 4.845034 4.193422 2.710300 2.348211 11 12 13 14 15 11 C 0.000000 12 H 1.073766 0.000000 13 H 1.070799 1.810360 0.000000 14 C 1.375882 2.124240 2.124137 0.000000 15 H 2.124118 3.041318 2.445919 1.070811 0.000000 16 H 2.124266 2.441694 3.041330 1.073763 1.810394 16 16 H 0.000000 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 0.427315 1.412578 0.494025 2 6 0 1.293481 0.697702 -0.290587 3 6 0 1.294054 -0.696747 -0.290622 4 6 0 0.428543 -1.412391 0.493997 5 1 0 0.355898 2.478498 0.380816 6 1 0 0.123070 1.043833 1.452166 7 1 0 1.828761 1.206903 -1.070763 8 1 0 1.829697 -1.205470 -1.070863 9 1 0 0.357987 -2.478356 0.380702 10 1 0 0.124016 -1.043935 1.452163 11 6 0 -1.529937 0.687436 -0.230322 12 1 0 -2.038008 1.220142 0.551382 13 1 0 -1.424390 1.222529 -1.151813 14 6 0 -1.529506 -0.688446 -0.230356 15 1 0 -1.423505 -1.223389 -1.151895 16 1 0 -2.037230 -1.221551 0.551297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454590 3.6241034 2.3545484 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.5548427256 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 checkpoint file: chk.chk 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) 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= 4899809. SCF Done: E(RHF) = -231.603208564 A.U. after 1 cycles Convg = 0.3091D-09 -V/T = 2.0018 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652346. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. 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= 4652682. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 26 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.50D-15 Conv= 1.00D-12. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.68 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 -- -11.17187 -11.17140 -11.16236 -11.16212 -11.15595 Alpha occ. eigenvalues -- -11.15554 -1.09752 -1.01490 -0.97893 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71238 -0.67579 -0.63967 -0.59519 Alpha occ. eigenvalues -- -0.56719 -0.56498 -0.51451 -0.50039 -0.48109 Alpha occ. eigenvalues -- -0.47758 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14241 0.17295 0.26625 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32852 0.33399 0.33554 0.35652 0.39610 Alpha virt. eigenvalues -- 0.39624 0.43800 0.44671 0.49574 0.53395 Alpha virt. eigenvalues -- 0.60227 0.66368 0.83946 0.88185 0.92840 Alpha virt. eigenvalues -- 0.97468 1.00369 1.00718 1.02726 1.06613 Alpha virt. eigenvalues -- 1.08579 1.08639 1.10664 1.12708 1.18703 Alpha virt. eigenvalues -- 1.20796 1.30190 1.31991 1.32447 1.33317 Alpha virt. eigenvalues -- 1.37294 1.38083 1.39956 1.42613 1.44079 Alpha virt. eigenvalues -- 1.47232 1.52606 1.57274 1.63115 1.67554 Alpha virt. eigenvalues -- 1.78622 1.88040 1.92907 2.21316 2.29889 Alpha virt. eigenvalues -- 2.77295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308044 0.464820 -0.101937 -0.029680 0.391032 0.400323 2 C 0.464820 5.237746 0.426752 -0.101935 -0.046105 -0.053648 3 C -0.101937 0.426752 5.237721 0.464827 0.003348 0.000360 4 C -0.029680 -0.101935 0.464827 5.307950 0.000194 -0.000045 5 H 0.391032 -0.046105 0.003348 0.000194 0.470321 -0.024173 6 H 0.400323 -0.053648 0.000360 -0.000045 -0.024173 0.464868 7 H -0.038994 0.406087 -0.038914 0.002420 -0.002546 0.001903 8 H 0.002420 -0.038915 0.406085 -0.038996 -0.000044 0.000042 9 H 0.000194 0.003348 -0.046108 0.391038 -0.000001 -0.000035 10 H -0.000046 0.000359 -0.053652 0.400320 -0.000035 0.004265 11 C 0.057146 -0.028700 -0.023488 -0.016148 -0.005137 -0.018166 12 H -0.010781 0.000492 0.000116 0.001089 -0.000034 -0.001613 13 H -0.010065 -0.003436 0.000717 0.000841 -0.000223 0.000591 14 C -0.016165 -0.023498 -0.028676 0.057176 0.000408 -0.004679 15 H 0.000841 0.000717 -0.003433 -0.010055 -0.000011 0.000012 16 H 0.001090 0.000116 0.000491 -0.010769 -0.000009 0.000160 7 8 9 10 11 12 1 C -0.038994 0.002420 0.000194 -0.000046 0.057146 -0.010781 2 C 0.406087 -0.038915 0.003348 0.000359 -0.028700 0.000492 3 C -0.038914 0.406085 -0.046108 -0.053652 -0.023488 0.000116 4 C 0.002420 -0.038996 0.391038 0.400320 -0.016148 0.001089 5 H -0.002546 -0.000044 -0.000001 -0.000035 -0.005137 -0.000034 6 H 0.001903 0.000042 -0.000035 0.004265 -0.018166 -0.001613 7 H 0.451168 -0.001633 -0.000044 0.000042 0.000679 -0.000007 8 H -0.001633 0.451171 -0.002546 0.001903 -0.000030 0.000001 9 H -0.000044 -0.002546 0.470318 -0.024171 0.000407 -0.000009 10 H 0.000042 0.001903 -0.024171 0.464867 -0.004675 0.000160 11 C 0.000679 -0.000030 0.000407 -0.004675 5.343619 0.392401 12 H -0.000007 0.000001 -0.000009 0.000160 0.392401 0.478602 13 H 0.000067 0.000006 -0.000011 0.000012 0.396625 -0.024578 14 C -0.000030 0.000679 -0.005130 -0.018147 0.439456 -0.049500 15 H 0.000006 0.000067 -0.000222 0.000590 -0.046150 0.002164 16 H 0.000001 -0.000006 -0.000034 -0.001611 -0.049500 -0.002414 13 14 15 16 1 C -0.010065 -0.016165 0.000841 0.001090 2 C -0.003436 -0.023498 0.000717 0.000116 3 C 0.000717 -0.028676 -0.003433 0.000491 4 C 0.000841 0.057176 -0.010055 -0.010769 5 H -0.000223 0.000408 -0.000011 -0.000009 6 H 0.000591 -0.004679 0.000012 0.000160 7 H 0.000067 -0.000030 0.000006 0.000001 8 H 0.000006 0.000679 0.000067 -0.000006 9 H -0.000011 -0.005130 -0.000222 -0.000034 10 H 0.000012 -0.018147 0.000590 -0.001611 11 C 0.396625 0.439456 -0.046150 -0.049500 12 H -0.024578 -0.049500 0.002164 -0.002414 13 H 0.461724 -0.046140 -0.002517 0.002163 14 C -0.046140 5.343511 0.396622 0.392405 15 H -0.002517 0.396622 0.461734 -0.024575 16 H 0.002163 0.392405 -0.024575 0.478587 Mulliken atomic charges: 1 1 C -0.418243 2 C -0.244202 3 C -0.244210 4 C -0.418227 5 H 0.213013 6 H 0.229836 7 H 0.219796 8 H 0.219797 9 H 0.213005 10 H 0.229818 11 C -0.438340 12 H 0.213911 13 H 0.224224 14 C -0.438292 15 H 0.224210 16 H 0.213905 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.024605 2 C -0.024406 3 C -0.024413 4 C 0.024597 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.000204 12 H 0.000000 13 H 0.000000 14 C -0.000178 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.065796 2 C -0.109223 3 C -0.109118 4 C 0.065726 5 H 0.016410 6 H 0.012552 7 H 0.029489 8 H 0.029484 9 H 0.016398 10 H 0.012565 11 C -0.048059 12 H 0.023909 13 H 0.009111 14 C -0.048051 15 H 0.009106 16 H 0.023906 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.094758 2 C -0.079734 3 C -0.079635 4 C 0.094688 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.015039 12 H 0.000000 13 H 0.000000 14 C -0.015038 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 597.2386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5720 Y= 0.0000 Z= 0.0645 Tot= 0.5756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4380 YY= -35.8790 ZZ= -37.4488 XY= -0.0027 XZ= -3.1314 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8494 YY= 2.7096 ZZ= 1.1398 XY= -0.0027 XZ= -3.1314 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5905 YYY= -0.0015 ZZZ= 0.4232 XYY= -1.5833 XXY= 0.0007 XXZ= -2.4925 XZZ= -1.1433 YZZ= -0.0005 YYZ= -1.1554 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1674 YYYY= -301.8644 ZZZZ= -99.5480 XXXY= -0.0114 XXXZ= -20.6185 YYYX= -0.0127 YYYZ= -0.0063 ZZZX= -4.3654 ZZZY= -0.0018 XXYY= -119.1873 XXZZ= -80.2016 YYZZ= -69.6685 XXYZ= -0.0035 YYXZ= -5.4944 ZZXY= -0.0010 N-N= 2.275548427256D+02 E-N=-9.934101563629D+02 KE= 2.311842208311D+02 Exact polarizability: 65.865 -0.004 73.837 -7.844 -0.003 45.330 Approx polarizability: 63.461 -0.003 72.912 -9.113 -0.004 42.211 Full mass-weighted force constant matrix: Low frequencies --- -818.3816 -2.4061 -1.5030 0.0009 0.0009 0.0010 Low frequencies --- 0.9722 166.5609 284.3787 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8824159 2.3428580 1.2186764 Diagonal vibrational hyperpolarizability: -62.9744137 0.0048720 4.2579023 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.3816 166.5609 284.3787 Red. masses -- 7.0070 2.0104 4.4036 Frc consts -- 2.7650 0.0329 0.2098 IR Inten -- 9.3110 0.6929 1.1445 Raman Activ -- 185.8950 0.1520 5.9186 Depolar (P) -- 0.4422 0.7500 0.7500 Depolar (U) -- 0.6132 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.08 -0.05 -0.04 0.06 0.24 0.15 0.09 2 6 -0.02 0.10 0.04 -0.01 0.02 0.05 0.12 0.05 0.06 3 6 -0.02 -0.10 0.04 0.01 0.02 -0.05 -0.12 0.05 -0.06 4 6 0.33 -0.09 0.08 0.05 -0.04 -0.06 -0.24 0.15 -0.09 5 1 0.11 0.06 0.02 -0.05 -0.03 0.14 0.35 0.16 0.11 6 1 -0.24 -0.08 -0.18 -0.10 -0.12 0.02 0.06 0.12 0.02 7 1 -0.12 0.00 -0.09 0.00 0.09 0.10 0.23 0.02 0.11 8 1 -0.12 0.00 -0.09 0.00 0.09 -0.10 -0.23 0.02 -0.11 9 1 0.11 -0.06 0.02 0.05 -0.03 -0.14 -0.35 0.16 -0.11 10 1 -0.24 0.08 -0.18 0.10 -0.12 -0.02 -0.06 0.12 -0.02 11 6 -0.32 -0.14 -0.11 0.07 0.02 -0.17 -0.06 -0.19 -0.07 12 1 0.20 0.04 0.09 0.04 0.27 -0.36 -0.03 -0.13 -0.11 13 1 0.20 0.02 0.05 0.21 -0.23 -0.30 0.04 -0.26 -0.09 14 6 -0.32 0.14 -0.11 -0.07 0.02 0.17 0.06 -0.19 0.07 15 1 0.20 -0.02 0.05 -0.21 -0.23 0.30 -0.04 -0.26 0.09 16 1 0.20 -0.04 0.09 -0.04 0.27 0.36 0.03 -0.13 0.11 4 5 6 A A A Frequencies -- 324.4425 426.9036 476.4055 Red. masses -- 2.7560 2.5597 2.6360 Frc consts -- 0.1709 0.2749 0.3525 IR Inten -- 0.5653 0.2496 2.9929 Raman Activ -- 10.2433 8.2720 7.0852 Depolar (P) -- 0.6209 0.7172 0.7500 Depolar (U) -- 0.7661 0.8353 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.16 0.01 0.22 -0.03 0.04 0.03 0.03 2 6 0.16 0.00 0.09 -0.10 0.00 0.06 -0.05 0.05 -0.07 3 6 0.16 0.00 0.09 -0.10 0.00 0.06 0.05 0.05 0.07 4 6 -0.04 -0.04 -0.16 0.01 -0.22 -0.03 -0.04 0.03 -0.03 5 1 -0.03 0.03 -0.28 0.04 0.20 -0.33 -0.14 0.01 -0.05 6 1 -0.14 0.14 -0.15 0.00 0.47 0.06 0.30 0.05 0.13 7 1 0.37 -0.03 0.22 -0.16 -0.12 -0.07 -0.21 0.02 -0.21 8 1 0.37 0.03 0.22 -0.16 0.12 -0.07 0.21 0.02 0.21 9 1 -0.03 -0.03 -0.28 0.04 -0.20 -0.33 0.14 0.01 0.05 10 1 -0.14 -0.14 -0.15 0.00 -0.47 0.06 -0.30 0.05 -0.13 11 6 -0.11 0.00 0.07 0.08 0.00 0.01 0.22 -0.08 0.06 12 1 0.00 0.00 0.15 0.05 -0.01 -0.01 0.29 -0.01 0.05 13 1 -0.26 0.00 0.05 0.09 -0.01 0.01 0.33 -0.07 0.09 14 6 -0.11 0.00 0.07 0.08 0.00 0.01 -0.22 -0.08 -0.06 15 1 -0.26 0.00 0.05 0.09 0.01 0.01 -0.33 -0.07 -0.09 16 1 0.00 0.00 0.15 0.05 0.01 -0.01 -0.29 -0.01 -0.05 7 8 9 A A A Frequencies -- 567.4755 668.8408 730.7320 Red. masses -- 2.6459 2.0082 1.1030 Frc consts -- 0.5020 0.5293 0.3470 IR Inten -- 0.5515 0.2285 4.0979 Raman Activ -- 6.5085 1.1966 15.1415 Depolar (P) -- 0.7500 0.7500 0.5996 Depolar (U) -- 0.8571 0.8571 0.7497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.09 -0.02 0.07 0.07 0.00 0.00 0.01 2 6 0.13 0.00 0.14 -0.11 -0.11 0.10 -0.02 0.00 0.02 3 6 -0.13 0.00 -0.14 0.11 -0.11 -0.10 -0.02 0.00 0.02 4 6 0.09 0.02 0.09 0.02 0.07 -0.07 0.00 0.00 0.01 5 1 0.01 0.03 -0.15 0.11 0.04 -0.33 0.00 0.00 0.06 6 1 -0.28 0.14 -0.10 -0.06 0.47 0.22 -0.05 -0.05 -0.02 7 1 0.37 0.05 0.34 -0.24 -0.02 0.07 -0.04 0.00 0.01 8 1 -0.37 0.05 -0.34 0.24 -0.02 -0.07 -0.04 0.00 0.01 9 1 -0.01 0.03 0.15 -0.11 0.04 0.33 0.00 0.00 0.06 10 1 0.28 0.14 0.10 0.06 0.47 -0.22 -0.05 0.05 -0.02 11 6 0.13 -0.04 0.06 0.00 0.00 0.00 0.03 -0.01 -0.05 12 1 0.14 -0.05 0.08 -0.03 0.01 -0.03 0.45 -0.09 0.27 13 1 0.09 0.00 0.08 0.03 0.00 0.00 -0.43 0.09 -0.05 14 6 -0.13 -0.04 -0.06 0.00 0.00 0.00 0.03 0.01 -0.05 15 1 -0.09 0.00 -0.08 -0.03 0.00 0.00 -0.43 -0.09 -0.05 16 1 -0.14 -0.05 -0.08 0.03 0.01 0.03 0.45 0.09 0.27 10 11 12 A A A Frequencies -- 789.5417 867.8730 896.4082 Red. masses -- 1.2068 1.2975 1.4426 Frc consts -- 0.4432 0.5758 0.6830 IR Inten -- 45.8228 0.7201 1.1291 Raman Activ -- 9.6586 107.6609 4.5572 Depolar (P) -- 0.6670 0.2147 0.7500 Depolar (U) -- 0.8003 0.3535 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 -0.02 -0.02 -0.05 0.02 -0.04 0.02 2 6 -0.06 -0.01 -0.04 -0.04 0.04 0.01 0.11 0.03 0.05 3 6 -0.06 0.01 -0.04 -0.04 -0.04 0.01 -0.11 0.03 -0.05 4 6 0.01 -0.05 0.00 -0.02 0.02 -0.05 -0.02 -0.04 -0.02 5 1 0.36 0.11 0.29 -0.24 -0.04 -0.04 -0.44 -0.11 -0.32 6 1 -0.14 -0.09 -0.11 -0.32 -0.17 -0.21 0.29 0.13 0.18 7 1 0.37 0.04 0.29 0.04 0.04 0.07 -0.09 -0.01 -0.12 8 1 0.37 -0.04 0.29 0.04 -0.04 0.07 0.09 -0.01 0.12 9 1 0.36 -0.11 0.29 -0.24 0.04 -0.04 0.44 -0.11 0.32 10 1 -0.14 0.09 -0.11 -0.32 0.17 -0.21 -0.29 0.13 -0.18 11 6 0.01 0.01 0.01 0.05 -0.06 0.04 -0.04 0.02 -0.01 12 1 -0.06 -0.01 -0.02 0.27 0.09 0.07 -0.11 0.02 -0.05 13 1 -0.02 0.00 0.00 0.38 -0.06 0.09 0.01 -0.02 -0.03 14 6 0.01 -0.01 0.01 0.05 0.06 0.04 0.04 0.02 0.01 15 1 -0.02 0.00 0.00 0.38 0.06 0.09 -0.01 -0.02 0.03 16 1 -0.06 0.01 -0.02 0.27 -0.09 0.07 0.11 0.02 0.05 13 14 15 A A A Frequencies -- 966.5647 1045.2504 1090.3385 Red. masses -- 1.0262 1.7381 1.2143 Frc consts -- 0.5649 1.1189 0.8506 IR Inten -- 0.4610 16.8395 18.8099 Raman Activ -- 7.3634 11.3143 6.4969 Depolar (P) -- 0.6251 0.0495 0.1018 Depolar (U) -- 0.7693 0.0943 0.1848 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 -0.02 -0.06 2 6 0.00 0.01 0.00 0.07 0.10 -0.01 0.02 -0.03 0.06 3 6 0.00 -0.01 0.00 0.07 -0.10 -0.01 0.02 0.03 0.06 4 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 -0.06 5 1 -0.06 -0.01 -0.02 -0.33 0.15 0.42 0.38 0.03 0.18 6 1 -0.04 -0.01 -0.02 0.10 -0.27 -0.10 -0.23 -0.10 -0.17 7 1 0.02 0.01 0.01 -0.07 0.01 -0.18 -0.35 -0.14 -0.26 8 1 0.02 -0.01 0.01 -0.07 -0.01 -0.18 -0.35 0.14 -0.26 9 1 -0.06 0.01 -0.02 -0.33 -0.15 0.42 0.38 -0.03 0.18 10 1 -0.04 0.01 -0.02 0.10 0.27 -0.10 -0.23 0.10 -0.17 11 6 0.01 -0.01 -0.02 0.01 0.01 0.01 0.01 0.00 0.02 12 1 -0.18 -0.43 0.15 -0.10 -0.01 -0.05 -0.07 -0.03 -0.02 13 1 0.09 0.42 0.25 -0.10 -0.04 -0.04 0.00 0.00 0.01 14 6 0.01 0.01 -0.02 0.01 -0.01 0.01 0.01 0.00 0.02 15 1 0.09 -0.42 0.25 -0.10 0.04 -0.04 0.00 0.00 0.01 16 1 -0.18 0.43 0.15 -0.10 0.01 -0.05 -0.07 0.03 -0.02 16 17 18 A A A Frequencies -- 1097.9834 1115.9973 1145.9433 Red. masses -- 1.1650 1.1514 1.2007 Frc consts -- 0.8275 0.8449 0.9290 IR Inten -- 15.9819 0.6201 12.5441 Raman Activ -- 1.8860 0.4124 0.8697 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.02 -0.01 0.00 0.00 0.01 -0.02 0.02 2 6 0.02 0.00 0.00 0.03 0.00 0.04 -0.06 0.00 -0.06 3 6 -0.02 0.00 0.00 -0.03 0.00 -0.04 0.06 0.00 0.06 4 6 0.05 0.00 0.02 0.01 0.00 0.00 -0.01 -0.02 -0.02 5 1 0.27 0.04 0.16 0.09 0.02 0.08 -0.12 -0.04 -0.14 6 1 0.30 0.07 0.13 0.06 0.00 0.02 0.20 0.09 0.13 7 1 0.03 -0.04 -0.02 -0.20 -0.02 -0.14 0.43 0.09 0.34 8 1 -0.03 -0.04 0.02 0.20 -0.02 0.14 -0.43 0.09 -0.34 9 1 -0.27 0.04 -0.16 -0.09 0.02 -0.08 0.12 -0.04 0.14 10 1 -0.30 0.07 -0.13 -0.06 0.00 -0.02 -0.20 0.09 -0.13 11 6 0.05 0.01 0.04 0.04 0.00 -0.05 0.02 0.01 -0.02 12 1 -0.44 -0.08 -0.21 0.28 -0.07 0.16 0.08 -0.02 0.04 13 1 -0.12 -0.11 -0.06 -0.54 0.00 -0.12 -0.25 -0.01 -0.07 14 6 -0.05 0.01 -0.04 -0.04 0.00 0.05 -0.02 0.01 0.02 15 1 0.12 -0.11 0.06 0.54 0.00 0.12 0.25 -0.01 0.07 16 1 0.44 -0.08 0.21 -0.28 -0.07 -0.16 -0.08 -0.02 -0.04 19 20 21 A A A Frequencies -- 1176.3101 1176.6001 1213.3488 Red. masses -- 1.3069 1.1868 1.4726 Frc consts -- 1.0655 0.9680 1.2774 IR Inten -- 2.4225 57.4547 1.0180 Raman Activ -- 0.7790 1.2706 12.8715 Depolar (P) -- 0.7348 0.5419 0.1319 Depolar (U) -- 0.8471 0.7029 0.2330 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.03 -0.06 0.00 -0.05 -0.07 0.01 0.04 2 6 -0.01 -0.02 -0.01 0.00 -0.01 0.03 0.07 0.08 -0.05 3 6 0.01 -0.01 0.02 -0.01 0.02 0.02 0.07 -0.08 -0.05 4 6 -0.07 0.02 -0.05 -0.04 -0.01 -0.03 -0.07 -0.01 0.04 5 1 -0.25 -0.01 -0.06 0.18 0.05 0.19 0.28 0.04 -0.01 6 1 -0.30 -0.09 -0.13 0.49 -0.01 0.14 -0.17 0.26 0.11 7 1 -0.01 -0.06 -0.04 0.05 -0.13 -0.01 -0.17 0.46 0.02 8 1 0.03 0.00 0.03 0.05 0.14 -0.03 -0.17 -0.46 0.02 9 1 0.30 -0.03 0.13 0.08 -0.04 0.15 0.28 -0.04 -0.01 10 1 0.47 -0.08 0.18 0.35 0.04 0.08 -0.17 -0.26 0.11 11 6 0.07 0.02 0.03 -0.06 0.01 -0.03 -0.02 0.01 -0.01 12 1 -0.26 -0.08 -0.10 0.33 0.12 0.14 0.14 0.06 0.06 13 1 -0.19 -0.04 -0.05 0.35 0.15 0.11 0.12 0.06 0.05 14 6 -0.08 0.02 -0.03 -0.03 -0.01 -0.02 -0.02 -0.01 -0.01 15 1 0.32 -0.10 0.09 0.26 -0.12 0.08 0.12 -0.06 0.04 16 1 0.37 -0.12 0.15 0.21 -0.08 0.09 0.14 -0.06 0.06 22 23 24 A A A Frequencies -- 1230.9398 1349.8477 1387.0810 Red. masses -- 1.5183 1.8536 1.5027 Frc consts -- 1.3555 1.9899 1.7034 IR Inten -- 0.4111 0.6842 0.0016 Raman Activ -- 5.5553 41.4224 1.6335 Depolar (P) -- 0.7500 0.1505 0.7500 Depolar (U) -- 0.8571 0.2617 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.12 -0.01 0.02 0.02 0.05 0.05 0.01 -0.06 2 6 0.01 0.08 -0.03 0.02 -0.05 -0.03 -0.04 -0.01 0.06 3 6 -0.01 0.08 0.03 0.02 0.05 -0.03 0.04 -0.01 -0.06 4 6 -0.04 -0.12 0.01 0.02 -0.02 0.05 -0.05 0.01 0.06 5 1 0.39 -0.13 -0.31 -0.15 0.00 -0.03 -0.06 0.00 -0.02 6 1 -0.21 0.18 0.01 -0.32 0.01 -0.07 0.17 -0.21 -0.11 7 1 -0.15 0.34 0.03 0.06 -0.20 -0.11 -0.15 0.24 0.16 8 1 0.15 0.34 -0.03 0.06 0.20 -0.11 0.15 0.24 -0.16 9 1 -0.39 -0.13 0.31 -0.15 0.00 -0.03 0.06 0.00 0.02 10 1 0.21 0.18 -0.01 -0.32 -0.01 -0.07 -0.17 -0.21 0.11 11 6 0.01 0.00 0.01 -0.02 0.18 0.00 -0.03 0.00 0.10 12 1 -0.04 -0.01 -0.02 0.11 0.35 -0.02 0.09 0.35 -0.07 13 1 -0.02 -0.01 0.00 0.05 0.36 0.09 -0.10 -0.36 -0.13 14 6 -0.01 0.00 -0.01 -0.02 -0.18 0.00 0.03 0.00 -0.10 15 1 0.02 -0.01 0.00 0.05 -0.36 0.09 0.10 -0.36 0.13 16 1 0.04 -0.01 0.02 0.11 -0.35 -0.02 -0.09 0.35 0.07 25 26 27 A A A Frequencies -- 1401.4116 1438.6865 1597.4761 Red. masses -- 1.4782 1.5598 1.2299 Frc consts -- 1.7105 1.9022 1.8493 IR Inten -- 0.0236 0.4902 2.9578 Raman Activ -- 4.8430 5.4995 5.3726 Depolar (P) -- 0.7500 0.3039 0.7500 Depolar (U) -- 0.8571 0.4661 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.07 0.06 -0.01 -0.07 -0.01 0.00 0.02 2 6 0.04 0.01 -0.07 -0.06 0.04 0.07 -0.05 0.06 0.06 3 6 -0.04 0.01 0.07 -0.06 -0.04 0.07 0.05 0.06 -0.06 4 6 0.05 -0.01 -0.07 0.06 0.01 -0.07 0.01 0.00 -0.02 5 1 0.06 0.00 0.01 -0.02 -0.03 -0.08 0.20 -0.04 -0.38 6 1 -0.21 0.21 0.11 0.22 -0.21 -0.11 0.10 -0.34 -0.09 7 1 0.16 -0.27 -0.17 -0.21 0.44 0.23 0.13 -0.37 -0.10 8 1 -0.16 -0.27 0.17 -0.21 -0.44 0.23 -0.13 -0.37 0.10 9 1 -0.06 0.00 -0.01 -0.02 0.03 -0.08 -0.20 -0.04 0.38 10 1 0.21 0.21 -0.11 0.22 0.21 -0.11 -0.10 -0.34 0.09 11 6 -0.03 0.00 0.08 0.01 0.09 0.01 0.00 0.00 0.00 12 1 0.17 0.33 -0.03 -0.07 0.15 -0.08 -0.01 0.00 -0.01 13 1 -0.08 -0.30 -0.10 -0.09 0.16 0.02 -0.01 0.01 0.00 14 6 0.03 0.00 -0.08 0.01 -0.09 0.01 0.00 0.00 0.00 15 1 0.08 -0.30 0.10 -0.09 -0.16 0.02 0.01 0.01 0.00 16 1 -0.17 0.33 0.03 -0.07 -0.15 -0.08 0.01 0.00 0.01 28 29 30 A A A Frequencies -- 1633.1509 1634.1440 1690.4618 Red. masses -- 1.1065 1.8249 1.2488 Frc consts -- 1.7388 2.8712 2.1026 IR Inten -- 2.7755 7.5487 3.6972 Raman Activ -- 4.4665 11.7888 12.2658 Depolar (P) -- 0.7500 0.4572 0.5176 Depolar (U) -- 0.8571 0.6275 0.6822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.04 0.02 -0.02 0.04 0.04 2 6 0.00 0.00 0.00 -0.03 0.18 0.02 0.01 -0.01 -0.01 3 6 0.00 0.00 0.00 -0.03 -0.18 0.02 0.01 0.01 -0.01 4 6 0.00 0.00 0.00 -0.03 0.04 0.02 -0.02 -0.04 0.04 5 1 0.01 0.00 0.00 0.26 -0.06 -0.33 0.13 0.00 -0.31 6 1 0.00 0.00 0.00 0.07 -0.16 0.00 0.04 -0.34 -0.09 7 1 0.01 -0.01 0.00 0.20 -0.31 -0.16 -0.01 0.02 -0.01 8 1 -0.01 -0.01 0.00 0.20 0.31 -0.16 -0.01 -0.02 -0.01 9 1 -0.01 0.00 0.00 0.26 0.06 -0.33 0.13 0.00 -0.31 10 1 0.00 0.00 0.00 0.07 0.16 0.00 0.04 0.34 -0.09 11 6 -0.01 0.07 0.00 0.02 -0.01 0.01 -0.02 0.08 -0.01 12 1 0.01 -0.38 0.31 -0.05 0.15 -0.14 0.02 -0.25 0.25 13 1 0.19 -0.40 -0.24 -0.13 0.15 0.07 0.17 -0.26 -0.18 14 6 0.01 0.07 0.00 0.02 0.01 0.01 -0.02 -0.08 -0.01 15 1 -0.19 -0.40 0.24 -0.13 -0.15 0.07 0.17 0.26 -0.18 16 1 -0.01 -0.38 -0.31 -0.05 -0.15 -0.14 0.02 0.25 0.25 31 32 33 A A A Frequencies -- 1724.8276 1736.3607 3315.6293 Red. masses -- 1.8404 2.0135 1.0594 Frc consts -- 3.2259 3.5768 6.8617 IR Inten -- 2.7507 2.7276 1.9343 Raman Activ -- 16.6283 9.1908 7.5401 Depolar (P) -- 0.7300 0.7500 0.7500 Depolar (U) -- 0.8439 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 -0.05 0.08 -0.09 -0.09 0.01 -0.02 -0.01 2 6 -0.04 0.11 0.03 -0.09 0.09 0.09 0.01 0.01 -0.02 3 6 -0.04 -0.11 0.03 0.09 0.09 -0.09 -0.01 0.01 0.02 4 6 0.05 0.07 -0.05 -0.08 -0.09 0.09 -0.01 -0.02 0.01 5 1 -0.10 -0.05 0.26 -0.16 -0.07 0.34 -0.02 0.29 -0.04 6 1 -0.07 0.38 0.09 -0.07 0.39 0.05 -0.05 -0.07 0.16 7 1 0.08 -0.12 -0.04 0.10 -0.36 -0.05 -0.15 -0.14 0.21 8 1 0.07 0.12 -0.04 -0.10 -0.36 0.05 0.15 -0.14 -0.21 9 1 -0.10 0.05 0.26 0.16 -0.07 -0.34 0.02 0.29 0.04 10 1 -0.07 -0.38 0.09 0.07 0.39 -0.05 0.05 -0.07 -0.16 11 6 0.00 0.12 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 12 1 -0.04 -0.22 0.21 -0.02 0.00 -0.01 0.21 -0.22 -0.34 13 1 0.11 -0.23 -0.19 -0.01 0.00 0.00 -0.04 -0.14 0.25 14 6 0.00 -0.12 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 15 1 0.11 0.23 -0.19 0.01 0.00 0.00 0.04 -0.14 -0.25 16 1 -0.04 0.22 0.21 0.02 0.00 0.01 -0.21 -0.22 0.34 34 35 36 A A A Frequencies -- 3319.2471 3323.5679 3331.7383 Red. masses -- 1.0708 1.0626 1.0705 Frc consts -- 6.9505 6.9158 7.0011 IR Inten -- 0.8225 11.0886 32.0769 Raman Activ -- 73.3575 76.9431 8.0564 Depolar (P) -- 0.7500 0.5755 0.7500 Depolar (U) -- 0.8571 0.7305 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 -0.04 -0.02 0.01 -0.03 -0.02 2 6 0.02 0.02 -0.03 0.01 0.01 -0.01 -0.02 -0.01 0.02 3 6 -0.02 0.02 0.03 0.01 -0.01 -0.01 0.02 -0.01 -0.02 4 6 0.00 -0.02 0.00 0.01 0.04 -0.02 -0.01 -0.03 0.02 5 1 -0.01 0.21 -0.03 -0.04 0.54 -0.07 -0.03 0.45 -0.06 6 1 -0.02 -0.02 0.05 -0.10 -0.13 0.29 -0.11 -0.13 0.31 7 1 -0.26 -0.24 0.38 -0.13 -0.12 0.19 0.18 0.17 -0.26 8 1 0.26 -0.24 -0.38 -0.13 0.12 0.19 -0.18 0.17 0.26 9 1 0.01 0.21 0.03 -0.04 -0.54 -0.07 0.03 0.46 0.06 10 1 0.02 -0.02 -0.05 -0.10 0.13 0.29 0.11 -0.13 -0.31 11 6 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 12 1 -0.16 0.17 0.26 0.07 -0.07 -0.11 -0.07 0.07 0.11 13 1 0.03 0.11 -0.20 -0.01 -0.05 0.08 0.01 0.05 -0.09 14 6 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 15 1 -0.03 0.11 0.20 -0.01 0.05 0.08 -0.01 0.05 0.09 16 1 0.16 0.17 -0.26 0.07 0.07 -0.11 0.07 0.07 -0.11 37 38 39 A A A Frequencies -- 3334.7624 3348.1036 3395.4833 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9805 7.1997 7.5506 IR Inten -- 12.9185 14.2454 0.4438 Raman Activ -- 128.0787 227.3955 57.9923 Depolar (P) -- 0.0865 0.1186 0.7500 Depolar (U) -- 0.1592 0.2121 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.01 0.02 0.00 -0.02 0.02 2 6 0.01 0.00 -0.01 0.03 0.03 -0.04 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 0.03 -0.03 -0.04 0.00 0.00 0.00 4 6 0.00 0.01 0.00 -0.01 -0.01 0.02 0.00 -0.02 -0.02 5 1 -0.01 0.13 -0.01 0.01 -0.19 0.02 -0.01 0.14 -0.01 6 1 -0.01 -0.02 0.04 0.07 0.09 -0.21 0.06 0.06 -0.16 7 1 -0.06 -0.06 0.09 -0.32 -0.30 0.46 0.02 0.02 -0.02 8 1 -0.06 0.06 0.09 -0.32 0.30 0.46 -0.02 0.02 0.02 9 1 -0.01 -0.13 -0.01 0.01 0.19 0.02 0.01 0.14 0.01 10 1 -0.01 0.02 0.04 0.07 -0.09 -0.21 -0.06 0.06 0.16 11 6 0.02 -0.05 -0.01 0.00 0.00 0.00 0.02 0.01 -0.06 12 1 -0.26 0.27 0.41 0.02 -0.02 -0.04 -0.16 0.17 0.25 13 1 0.05 0.19 -0.34 0.00 -0.02 0.04 -0.06 -0.29 0.49 14 6 0.02 0.05 -0.01 0.00 0.00 0.00 -0.02 0.01 0.06 15 1 0.05 -0.19 -0.34 0.00 0.02 0.04 0.06 -0.29 -0.49 16 1 -0.26 -0.27 0.41 0.02 0.02 -0.04 0.16 0.18 -0.25 40 41 42 A A A Frequencies -- 3408.3456 3408.9943 3425.4561 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6125 7.6131 7.7082 IR Inten -- 12.8891 4.7527 20.2735 Raman Activ -- 14.0451 80.8889 37.7658 Depolar (P) -- 0.7500 0.7160 0.6935 Depolar (U) -- 0.8571 0.8345 0.8190 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.04 0.01 0.05 -0.04 0.00 -0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 -0.01 0.05 0.04 0.01 -0.05 -0.05 0.00 0.01 0.01 5 1 0.03 -0.36 0.03 0.03 -0.37 0.04 -0.01 0.08 -0.01 6 1 -0.17 -0.19 0.49 -0.17 -0.19 0.50 0.04 0.05 -0.12 7 1 -0.04 -0.04 0.06 -0.05 -0.05 0.07 0.01 0.01 -0.01 8 1 0.04 -0.04 -0.06 -0.05 0.05 0.07 0.01 -0.01 -0.01 9 1 -0.03 -0.35 -0.03 0.03 0.37 0.04 -0.01 -0.08 -0.01 10 1 0.17 -0.19 -0.49 -0.17 0.20 0.50 0.04 -0.05 -0.12 11 6 0.01 0.00 -0.02 0.00 0.00 0.02 -0.02 -0.01 0.06 12 1 -0.07 0.07 0.10 0.03 -0.04 -0.05 0.18 -0.20 -0.28 13 1 -0.02 -0.09 0.16 0.02 0.07 -0.12 0.06 0.29 -0.48 14 6 -0.01 0.00 0.02 0.00 0.00 0.01 -0.02 0.01 0.06 15 1 0.02 -0.09 -0.16 0.02 -0.07 -0.12 0.06 -0.29 -0.48 16 1 0.07 0.07 -0.10 0.03 0.04 -0.05 0.18 0.20 -0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 405.97410 497.98281 766.49145 X 0.99975 -0.00010 -0.02224 Y 0.00010 1.00000 -0.00001 Z 0.02224 0.00001 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21335 0.17393 0.11300 Rotational constants (GHZ): 4.44546 3.62410 2.35455 1 imaginary frequencies ignored. Zero-point vibrational energy 398737.0 (Joules/Mol) 95.30042 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.64 409.16 466.80 614.22 685.44 (Kelvin) 816.47 962.31 1051.36 1135.97 1248.67 1289.73 1390.67 1503.88 1568.75 1579.75 1605.67 1648.75 1692.45 1692.86 1745.74 1771.05 1942.13 1995.70 2016.32 2069.95 2298.41 2349.74 2351.17 2432.19 2481.64 2498.23 4770.45 4775.65 4781.87 4793.62 4797.97 4817.17 4885.34 4903.84 4904.78 4928.46 Zero-point correction= 0.151871 (Hartree/Particle) Thermal correction to Energy= 0.157559 Thermal correction to Enthalpy= 0.158503 Thermal correction to Gibbs Free Energy= 0.122931 Sum of electronic and zero-point Energies= -231.451338 Sum of electronic and thermal Energies= -231.445650 Sum of electronic and thermal Enthalpies= -231.444705 Sum of electronic and thermal Free Energies= -231.480278 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.870 21.703 74.869 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.092 15.741 9.198 Vibration 1 0.624 1.884 2.474 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.627 1.288 Vibration 4 0.789 1.412 0.869 Vibration 5 0.833 1.302 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.285731D-56 -56.544043 -130.197470 Total V=0 0.204914D+14 13.311571 30.651024 Vib (Bot) 0.693751D-69 -69.158796 -159.244014 Vib (Bot) 1 0.121127D+01 0.083241 0.191669 Vib (Bot) 2 0.674505D+00 -0.171015 -0.393776 Vib (Bot) 3 0.577855D+00 -0.238181 -0.548432 Vib (Bot) 4 0.409129D+00 -0.388139 -0.893724 Vib (Bot) 5 0.352140D+00 -0.453285 -1.043727 Vib (Bot) 6 0.271887D+00 -0.565612 -1.302370 Vib (V=0) 0.497527D+01 0.696817 1.604480 Vib (V=0) 1 0.181041D+01 0.257777 0.593553 Vib (V=0) 2 0.133962D+01 0.126981 0.292384 Vib (V=0) 3 0.126414D+01 0.101797 0.234396 Vib (V=0) 4 0.114605D+01 0.059205 0.136325 Vib (V=0) 5 0.111156D+01 0.045932 0.105762 Vib (V=0) 6 0.106914D+01 0.029035 0.066856 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140915D+06 5.148956 11.855910 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004057 -0.000004337 -0.000012962 2 6 -0.000000924 -0.000005789 0.000018244 3 6 -0.000015748 -0.000001131 0.000004620 4 6 0.000008642 0.000005996 -0.000007911 5 1 -0.000000313 0.000000043 0.000000546 6 1 0.000003557 -0.000005214 -0.000000282 7 1 0.000000058 0.000002350 0.000000439 8 1 -0.000002178 -0.000001293 0.000000080 9 1 0.000002202 0.000003195 -0.000001050 10 1 0.000000546 0.000001330 -0.000003316 11 6 0.000001809 0.000001333 -0.000011178 12 1 0.000003793 0.000006099 0.000001441 13 1 0.000003203 -0.000000419 0.000005147 14 6 0.000000492 0.000003289 0.000017431 15 1 0.000001962 -0.000005018 -0.000009401 16 1 -0.000003044 -0.000000435 -0.000001848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018244 RMS 0.000006058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015096 RMS 0.000005373 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07505 0.00993 0.01146 0.01430 0.02206 Eigenvalues --- 0.02370 0.02536 0.02920 0.02954 0.03983 Eigenvalues --- 0.04757 0.05001 0.05796 0.08707 0.10863 Eigenvalues --- 0.12776 0.13119 0.13571 0.13888 0.14001 Eigenvalues --- 0.14507 0.16184 0.17013 0.18315 0.21910 Eigenvalues --- 0.21937 0.29976 0.36207 0.38492 0.39139 Eigenvalues --- 0.39653 0.39700 0.39753 0.39823 0.39931 Eigenvalues --- 0.39994 0.40811 0.43962 0.47618 0.54878 Eigenvalues --- 0.61284 0.784431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13069 -0.00056 -0.01119 0.52875 0.07516 R6 R7 R8 R9 R10 1 0.14345 0.00113 0.03251 -0.13067 0.00113 R11 R12 R13 R14 R15 1 0.03253 -0.00056 -0.01118 0.52873 0.07512 R16 R17 R18 R19 R20 1 0.07500 0.07501 -0.00219 -0.01087 -0.16802 R21 R22 A1 A2 A3 1 -0.01086 -0.00218 0.02456 0.04945 0.01000 A4 A5 A6 A7 A8 1 0.04920 -0.00720 -0.03550 0.04920 -0.03550 A9 A10 A11 A12 A13 1 -0.00720 0.02454 0.04943 0.01000 0.00805 A14 A15 A16 A17 A18 1 0.05430 0.05339 0.05336 0.05428 0.00805 D1 D2 D3 D4 D5 1 0.02453 0.05173 -0.19803 -0.17083 0.00000 D6 D7 D8 D9 D10 1 0.03062 -0.03062 0.00000 -0.02448 0.19802 D11 D12 D13 D14 D15 1 -0.05168 0.17082 0.28465 0.00003 -0.00003 D16 1 -0.28466 Angle between quadratic step and forces= 67.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58893 0.00001 0.00000 0.00002 0.00002 2.58895 R2 2.03012 0.00000 0.00000 0.00000 0.00000 2.03011 R3 2.02348 0.00000 0.00000 0.00001 0.00001 2.02349 R4 4.17512 0.00002 0.00000 0.00035 0.00035 4.17547 R5 4.69539 -0.00001 0.00000 0.00019 0.00019 4.69558 R6 2.63513 -0.00001 0.00000 0.00000 0.00000 2.63512 R7 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R8 5.47824 0.00000 0.00000 0.00000 0.00000 5.47824 R9 2.58891 0.00001 0.00000 0.00003 0.00003 2.58895 R10 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R11 5.47834 0.00000 0.00000 -0.00010 -0.00010 5.47824 R12 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R13 2.02349 0.00000 0.00000 0.00001 0.00001 2.02349 R14 4.17571 -0.00001 0.00000 -0.00024 -0.00024 4.17547 R15 4.69580 -0.00001 0.00000 -0.00021 -0.00021 4.69558 R16 4.50779 0.00001 0.00000 0.00030 0.00030 4.50808 R17 4.50824 0.00000 0.00000 -0.00016 -0.00016 4.50808 R18 2.02912 0.00000 0.00000 -0.00001 -0.00001 2.02912 R19 2.02352 0.00000 0.00000 0.00000 0.00000 2.02351 R20 2.60004 0.00000 0.00000 0.00000 0.00000 2.60004 R21 2.02354 -0.00001 0.00000 -0.00003 -0.00003 2.02351 R22 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 A1 2.09372 0.00000 0.00000 0.00001 0.00001 2.09373 A2 2.10878 0.00000 0.00000 -0.00001 -0.00001 2.10878 A3 2.00104 0.00000 0.00000 0.00003 0.00003 2.00107 A4 2.12009 -0.00001 0.00000 0.00000 0.00000 2.12008 A5 2.07547 0.00001 0.00000 0.00000 0.00000 2.07547 A6 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 A7 2.12010 -0.00001 0.00000 -0.00002 -0.00002 2.12008 A8 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 A9 2.07545 0.00001 0.00000 0.00002 0.00002 2.07547 A10 2.09372 0.00000 0.00000 0.00001 0.00001 2.09373 A11 2.10878 0.00000 0.00000 -0.00001 -0.00001 2.10878 A12 2.00107 0.00000 0.00000 -0.00001 -0.00001 2.00107 A13 2.01000 0.00001 0.00000 0.00005 0.00005 2.01004 A14 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A15 2.09401 -0.00001 0.00000 -0.00003 -0.00003 2.09397 A16 2.09396 0.00000 0.00000 0.00002 0.00002 2.09397 A17 2.09015 0.00000 0.00000 -0.00004 -0.00004 2.09010 A18 2.01004 0.00000 0.00000 0.00000 0.00000 2.01004 D1 -2.99975 0.00000 0.00000 0.00003 0.00003 -2.99972 D2 -0.09271 0.00000 0.00000 0.00002 0.00002 -0.09269 D3 0.58222 0.00000 0.00000 -0.00004 -0.00004 0.58217 D4 -2.79392 0.00000 0.00000 -0.00006 -0.00006 -2.79398 D5 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D6 2.90843 0.00000 0.00000 0.00006 0.00006 2.90849 D7 -2.90857 0.00000 0.00000 0.00008 0.00008 -2.90849 D8 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D9 2.99972 0.00000 0.00000 0.00000 0.00000 2.99972 D10 -0.58216 0.00000 0.00000 -0.00001 -0.00001 -0.58217 D11 0.09267 0.00000 0.00000 0.00001 0.00001 0.09269 D12 2.79398 0.00000 0.00000 0.00000 0.00000 2.79398 D13 2.67974 -0.00001 0.00000 -0.00007 -0.00007 2.67966 D14 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 D15 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D16 -2.67961 0.00001 0.00000 -0.00005 -0.00005 -2.67966 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000228 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-5.243290D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0708 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2094 -DE/DX = 0.0 ! ! R5 R(1,13) 2.4847 -DE/DX = 0.0 ! ! R6 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R7 R(2,7) 1.0745 -DE/DX = 0.0 ! ! R8 R(2,13) 2.899 -DE/DX = 0.0 ! ! R9 R(3,4) 1.37 -DE/DX = 0.0 ! ! R10 R(3,8) 1.0745 -DE/DX = 0.0 ! ! R11 R(3,15) 2.899 -DE/DX = 0.0 ! ! R12 R(4,9) 1.0743 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0708 -DE/DX = 0.0 ! ! R14 R(4,14) 2.2097 -DE/DX = 0.0 ! ! R15 R(4,15) 2.4849 -DE/DX = 0.0 ! ! R16 R(6,11) 2.3854 -DE/DX = 0.0 ! ! R17 R(10,14) 2.3857 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0738 -DE/DX = 0.0 ! ! R19 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R20 R(11,14) 1.3759 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0708 -DE/DX = 0.0 ! ! R22 R(14,16) 1.0738 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.9615 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A3 A(5,1,6) 114.6512 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4719 -DE/DX = 0.0 ! ! A5 A(1,2,7) 118.9159 -DE/DX = 0.0 ! ! A6 A(3,2,7) 118.2738 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4729 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.2739 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.9148 -DE/DX = 0.0 ! ! A10 A(3,4,9) 119.9614 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.8243 -DE/DX = 0.0 ! ! A12 A(9,4,10) 114.6531 -DE/DX = 0.0 ! ! A13 A(12,11,13) 115.1645 -DE/DX = 0.0 ! ! A14 A(12,11,14) 119.7539 -DE/DX = 0.0 ! ! A15 A(13,11,14) 119.9777 -DE/DX = 0.0 ! ! A16 A(11,14,15) 119.9749 -DE/DX = 0.0 ! ! A17 A(11,14,16) 119.7567 -DE/DX = 0.0 ! ! A18 A(15,14,16) 115.1671 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -171.8732 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -5.3117 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 33.3585 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -160.08 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.0038 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 166.6407 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) -166.6486 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -0.0041 -DE/DX = 0.0 ! ! D9 D(2,3,4,9) 171.8711 -DE/DX = 0.0 ! ! D10 D(2,3,4,10) -33.3555 -DE/DX = 0.0 ! ! D11 D(8,3,4,9) 5.3099 -DE/DX = 0.0 ! ! D12 D(8,3,4,10) 160.0832 -DE/DX = 0.0 ! ! D13 D(12,11,14,15) 153.5376 -DE/DX = 0.0 ! ! D14 D(12,11,14,16) 0.0002 -DE/DX = 0.0 ! ! D15 D(13,11,14,15) 0.0071 -DE/DX = 0.0 ! ! D16 D(13,11,14,16) -153.5303 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CH-135-09\Freq\RHF\3-21G\C6H10\CONDOR_JOB\23-Feb-2009\0\\#N G eom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq\\Butene\\0,1\ C,0.0896078941,-0.0300771557,-0.0049764746\C,-0.0051027377,-0.22111239 81,1.348331169\C,1.1231297002,-0.198255242,2.1675132212\C,2.3752540238 ,0.0161490162,1.6545830875\H,-0.8014783301,0.0779410478,-0.5952300148\ H,0.9467823186,-0.3711376829,-0.5485774791\H,-0.9726510866,-0.17398550 67,1.8132118717\H,0.979171852,-0.1343753673,3.230378322\H,3.2090404734 ,0.1591439871,2.3167363385\H,2.6359632577,-0.3370159727,0.6779136587\C ,1.0184449588,1.9719683479,-0.1070628909\H,1.1340485978,1.8850149773,- 1.1710406811\H,0.1134054305,2.4447044326,0.2154801661\C,2.1317018652,1 .9946264229,0.7011424766\H,2.092401268,2.484904866,1.6523091918\H,3.10 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D. BERNAL Job cpu time: 0 days 0 hours 1 minutes 15.1 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 23 14:07:54 2009.