Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4980. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_min_diene_MO.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------- # pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.13619 -0.72266 0.54331 H 0.57857 -1.09864 1.47028 C -0.13619 -1.53568 -0.47791 H 0.05964 -2.59771 -0.45806 C -0.13619 0.72266 0.54331 H -0.57857 1.09864 1.47028 C 0.13619 1.53568 -0.47791 H -0.05964 2.59771 -0.45806 H -0.58076 -1.20043 -1.40462 H 0.58076 1.20043 -1.40462 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136185 -0.722664 0.543305 2 1 0 0.578567 -1.098641 1.470276 3 6 0 -0.136185 -1.535680 -0.477905 4 1 0 0.059641 -2.597712 -0.458055 5 6 0 -0.136185 0.722664 0.543305 6 1 0 -0.578567 1.098641 1.470276 7 6 0 0.136185 1.535680 -0.477905 8 1 0 -0.059641 2.597712 -0.458055 9 1 0 -0.580763 -1.200430 -1.404622 10 1 0 0.580763 1.200430 -1.404622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093771 0.000000 3 C 1.333436 2.120680 0.000000 4 H 2.127060 2.496990 1.080117 0.000000 5 C 1.470768 2.165017 2.478505 3.473610 0.000000 6 H 2.165017 2.483346 3.306170 4.217677 1.093771 7 C 2.478505 3.306170 3.083413 4.134148 1.333436 8 H 3.473610 4.217677 4.134148 5.196793 2.127060 9 H 2.129952 3.101523 1.081132 1.805133 2.773150 10 H 2.773150 3.681137 2.976427 3.948853 2.129952 6 7 8 9 10 6 H 0.000000 7 C 2.120680 0.000000 8 H 2.496990 1.080117 0.000000 9 H 3.681137 2.976427 3.948853 0.000000 10 H 3.101523 1.081132 1.805133 2.667072 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136185 0.722664 0.543305 2 1 0 -0.578567 1.098641 1.470276 3 6 0 0.136185 1.535680 -0.477905 4 1 0 -0.059641 2.597712 -0.458055 5 6 0 0.136185 -0.722664 0.543305 6 1 0 0.578567 -1.098641 1.470276 7 6 0 -0.136185 -1.535680 -0.477905 8 1 0 0.059641 -2.597712 -0.458055 9 1 0 0.580763 1.200430 -1.404622 10 1 0 -0.580763 -1.200430 -1.404622 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5123515 5.5951382 4.6172226 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.257352353407 1.365637046096 1.026697782609 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -1.093333179525 2.076130608360 2.778419105736 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 0.257352353407 2.902014627750 -0.903109441555 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -0.112705156291 4.908964252111 -0.865598377817 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 0.257352353407 -1.365637046096 1.026697782609 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 1.093333179525 -2.076130608360 2.778419105736 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -0.257352353407 -2.902014627750 -0.903109441555 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.112705156291 -4.908964252111 -0.865598377817 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 1.097483018113 2.268483941700 -2.654350774244 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -1.097483018113 -2.268483941700 -2.654350774244 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6108195786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=3.01D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.464522451712E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94200 -0.80283 -0.68311 -0.61424 Alpha occ. eigenvalues -- -0.54482 -0.53669 -0.47183 -0.43499 -0.41336 Alpha occ. eigenvalues -- -0.35899 Alpha virt. eigenvalues -- 0.01942 0.06361 0.15999 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23589 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94200 -0.80283 -0.68311 -0.61424 1 1 C 1S 0.50839 0.32406 -0.28405 0.30964 -0.00227 2 1PX 0.03847 0.01869 0.01726 -0.12618 -0.11133 3 1PY -0.05508 0.22594 0.23210 0.14883 0.29373 4 1PZ -0.08926 -0.10314 -0.23134 0.13396 0.30507 5 2 H 1S 0.18135 0.13801 -0.19874 0.27753 0.26568 6 3 C 1S 0.36782 0.47758 0.37311 -0.22777 0.04133 7 1PX -0.02460 -0.02825 0.02116 -0.12039 -0.08683 8 1PY -0.11633 -0.02793 0.10555 -0.12687 0.35019 9 1PZ 0.10339 0.09708 -0.13106 0.29628 0.14090 10 4 H 1S 0.12216 0.21094 0.22885 -0.17467 0.25331 11 5 C 1S 0.50839 -0.32406 -0.28405 -0.30964 -0.00227 12 1PX -0.03847 0.01869 -0.01726 -0.12618 0.11133 13 1PY 0.05508 0.22594 -0.23210 0.14883 -0.29373 14 1PZ -0.08926 0.10314 -0.23134 -0.13396 0.30507 15 6 H 1S 0.18135 -0.13801 -0.19874 -0.27753 0.26568 16 7 C 1S 0.36782 -0.47758 0.37311 0.22777 0.04133 17 1PX 0.02460 -0.02825 -0.02116 -0.12039 0.08683 18 1PY 0.11633 -0.02793 -0.10555 -0.12687 -0.35019 19 1PZ 0.10339 -0.09708 -0.13106 -0.29628 0.14090 20 8 H 1S 0.12216 -0.21094 0.22885 0.17467 0.25331 21 9 H 1S 0.14537 0.17415 0.22756 -0.26517 -0.14754 22 10 H 1S 0.14537 -0.17415 0.22756 0.26517 -0.14754 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53669 -0.47183 -0.43499 -0.41336 1 1 C 1S 0.00866 -0.05359 -0.08176 -0.05076 0.02544 2 1PX 0.00704 -0.24859 0.25136 -0.10219 0.39167 3 1PY 0.31043 -0.03847 0.05474 0.40310 0.07684 4 1PZ -0.30630 0.24140 -0.20682 0.14846 0.32670 5 2 H 1S -0.11287 0.17836 -0.25741 0.23392 0.14544 6 3 C 1S -0.01895 -0.01256 0.01539 0.00804 -0.04584 7 1PX -0.16897 -0.14124 -0.08162 0.12032 0.43047 8 1PY -0.15265 0.45172 0.19399 -0.31364 0.13330 9 1PZ 0.40277 -0.07133 0.38446 -0.11576 0.06691 10 4 H 1S -0.09521 0.32550 0.17132 -0.27260 0.01834 11 5 C 1S 0.00866 0.05359 0.08176 -0.05076 -0.02544 12 1PX -0.00704 -0.24859 0.25136 0.10219 0.39167 13 1PY -0.31043 -0.03847 0.05474 -0.40310 0.07684 14 1PZ -0.30630 -0.24140 0.20682 0.14846 -0.32670 15 6 H 1S -0.11287 -0.17836 0.25741 0.23392 -0.14544 16 7 C 1S -0.01895 0.01256 -0.01539 0.00804 0.04584 17 1PX 0.16897 -0.14124 -0.08162 -0.12032 0.43047 18 1PY 0.15265 0.45172 0.19399 0.31364 0.13330 19 1PZ 0.40277 0.07133 -0.38446 -0.11576 -0.06691 20 8 H 1S -0.09521 -0.32550 -0.17132 -0.27260 -0.01834 21 9 H 1S -0.27101 -0.09257 -0.31051 0.21705 0.04655 22 10 H 1S -0.27101 0.09257 0.31051 0.21705 -0.04655 11 12 13 14 15 O V V V V Eigenvalues -- -0.35899 0.01942 0.06361 0.15999 0.19574 1 1 C 1S -0.00548 -0.00901 -0.00688 -0.27190 -0.03597 2 1PX 0.41896 -0.41528 0.49518 -0.10849 0.20210 3 1PY 0.06294 -0.07685 0.08046 0.57869 0.04074 4 1PZ 0.11057 -0.16858 0.21604 0.02102 -0.35069 5 2 H 1S -0.06050 -0.04694 -0.06007 -0.05917 0.39830 6 3 C 1S 0.02268 0.02396 0.03301 0.00370 -0.08195 7 1PX 0.49528 0.48224 -0.41222 -0.02764 0.09070 8 1PY 0.05957 0.06601 -0.09718 0.13669 0.01567 9 1PZ 0.23462 0.23107 -0.13198 0.00092 -0.29750 10 4 H 1S -0.01038 -0.00733 -0.01032 -0.21663 0.08775 11 5 C 1S -0.00548 0.00901 -0.00688 0.27190 -0.03597 12 1PX -0.41896 -0.41528 -0.49518 -0.10849 -0.20210 13 1PY -0.06294 -0.07685 -0.08046 0.57869 -0.04074 14 1PZ 0.11057 0.16858 0.21604 -0.02102 -0.35069 15 6 H 1S -0.06050 0.04694 -0.06007 0.05917 0.39830 16 7 C 1S 0.02268 -0.02396 0.03301 -0.00370 -0.08195 17 1PX -0.49528 0.48224 0.41222 -0.02764 -0.09070 18 1PY -0.05957 0.06601 0.09718 0.13669 -0.01567 19 1PZ 0.23462 -0.23107 -0.13198 -0.00092 -0.29750 20 8 H 1S -0.01038 0.00733 -0.01032 0.21663 0.08775 21 9 H 1S -0.00856 0.00157 0.00259 0.09531 -0.25137 22 10 H 1S -0.00856 -0.00157 0.00259 -0.09531 -0.25137 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21447 0.21753 0.23287 0.23334 1 1 C 1S -0.24528 0.39079 0.26637 -0.04282 -0.23170 2 1PX 0.07965 0.03607 0.04839 -0.08320 0.00396 3 1PY 0.04620 0.15100 0.17494 0.22435 -0.20503 4 1PZ -0.29870 -0.22531 -0.14656 0.12027 0.03936 5 2 H 1S 0.43707 -0.15041 -0.10878 -0.14941 0.18319 6 3 C 1S 0.07954 -0.19041 -0.09230 -0.17750 0.40755 7 1PX 0.10590 0.12088 -0.03489 0.09559 -0.05364 8 1PY -0.08227 0.22401 0.44340 -0.37284 0.12040 9 1PZ -0.18244 -0.36101 -0.12668 -0.07863 0.09156 10 4 H 1S 0.04514 -0.02365 -0.34985 0.45971 -0.39278 11 5 C 1S 0.24528 -0.39079 0.26637 0.04282 -0.23170 12 1PX 0.07965 0.03607 -0.04839 -0.08320 -0.00396 13 1PY 0.04620 0.15100 -0.17494 0.22435 0.20503 14 1PZ 0.29870 0.22531 -0.14656 -0.12027 0.03936 15 6 H 1S -0.43707 0.15041 -0.10878 0.14941 0.18319 16 7 C 1S -0.07954 0.19041 -0.09230 0.17750 0.40755 17 1PX 0.10590 0.12088 0.03489 0.09559 0.05364 18 1PY -0.08227 0.22401 -0.44340 -0.37284 -0.12040 19 1PZ 0.18244 0.36101 -0.12668 0.07863 0.09156 20 8 H 1S -0.04514 0.02365 -0.34985 -0.45971 -0.39278 21 9 H 1S -0.30245 -0.13362 0.13419 -0.08334 -0.15174 22 10 H 1S 0.30245 0.13362 0.13419 0.08334 -0.15174 21 22 V V Eigenvalues -- 0.23589 0.24263 1 1 C 1S -0.17941 -0.01338 2 1PX 0.10677 0.08093 3 1PY -0.11500 0.01908 4 1PZ -0.15709 -0.28341 5 2 H 1S 0.27977 0.20743 6 3 C 1S -0.20108 -0.37798 7 1PX -0.14432 -0.06718 8 1PY 0.08176 0.06833 9 1PZ 0.30209 0.14908 10 4 H 1S 0.02411 0.16865 11 5 C 1S -0.17941 0.01338 12 1PX -0.10677 0.08093 13 1PY 0.11500 0.01908 14 1PZ -0.15709 0.28341 15 6 H 1S 0.27977 -0.20743 16 7 C 1S -0.20108 0.37798 17 1PX 0.14432 -0.06718 18 1PY -0.08176 0.06833 19 1PZ 0.30209 -0.14908 20 8 H 1S 0.02411 -0.16865 21 9 H 1S 0.42480 0.40846 22 10 H 1S 0.42480 -0.40846 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX -0.02484 0.98970 3 1PY 0.01225 -0.00917 0.97917 4 1PZ 0.05838 -0.03053 0.02736 1.03799 5 2 H 1S 0.56274 -0.32120 0.28016 0.68041 0.85878 6 3 C 1S 0.32541 0.10249 0.29814 -0.39598 -0.00798 7 1PX -0.09968 0.80193 0.03545 0.41080 0.01327 8 1PY -0.32132 0.03691 -0.11601 0.39588 0.00436 9 1PZ 0.38967 0.40799 0.38675 -0.19146 -0.02167 10 4 H 1S -0.01424 -0.00279 0.00126 0.00992 -0.02232 11 5 C 1S 0.26148 0.09628 -0.46312 -0.02298 -0.02064 12 1PX -0.09628 0.18892 0.16463 0.01906 -0.01687 13 1PY 0.46312 0.16463 -0.64484 -0.02283 -0.02932 14 1PZ -0.02298 -0.01906 0.02283 0.09255 0.01340 15 6 H 1S -0.02064 0.01687 0.02932 0.01340 -0.00241 16 7 C 1S -0.00453 -0.00434 0.01092 0.00786 0.03271 17 1PX 0.01472 -0.01049 0.00352 0.03003 0.07120 18 1PY -0.01873 -0.02027 0.02918 -0.00243 0.03946 19 1PZ 0.00051 -0.01203 0.00690 -0.01068 0.00365 20 8 H 1S 0.05261 0.01595 -0.07846 -0.00601 -0.01135 21 9 H 1S 0.00429 -0.00363 -0.01136 0.01451 0.08890 22 10 H 1S -0.01915 -0.00329 0.02855 0.00013 0.00638 6 7 8 9 10 6 3 C 1S 1.11920 7 1PX 0.01075 1.04826 8 1PY 0.03910 -0.02788 1.09771 9 1PZ -0.05134 -0.02849 0.04651 1.06594 10 4 H 1S 0.55679 -0.15800 0.79409 0.04340 0.85116 11 5 C 1S -0.00453 -0.01472 0.01873 0.00051 0.05261 12 1PX 0.00434 -0.01049 -0.02027 0.01203 -0.01595 13 1PY -0.01092 0.00352 0.02918 -0.00690 0.07846 14 1PZ 0.00786 -0.03003 0.00243 -0.01068 -0.00601 15 6 H 1S 0.03271 -0.07120 -0.03946 0.00365 -0.01135 16 7 C 1S -0.01062 0.03189 0.01207 0.01817 0.00387 17 1PX -0.03189 -0.13943 0.00313 -0.09517 0.01004 18 1PY -0.01207 0.00313 0.00761 -0.00261 0.00184 19 1PZ 0.01817 0.09517 0.00261 0.04761 -0.00700 20 8 H 1S 0.00387 -0.01004 -0.00184 -0.00700 0.00860 21 9 H 1S 0.55356 0.33436 -0.27768 -0.68638 -0.00047 22 10 H 1S 0.00229 -0.00749 -0.00942 -0.00111 -0.00279 11 12 13 14 15 11 5 C 1S 1.10586 12 1PX 0.02484 0.98970 13 1PY -0.01225 -0.00917 0.97917 14 1PZ 0.05838 0.03053 -0.02736 1.03799 15 6 H 1S 0.56274 0.32120 -0.28016 0.68041 0.85878 16 7 C 1S 0.32541 -0.10249 -0.29814 -0.39598 -0.00798 17 1PX 0.09968 0.80193 0.03545 -0.41080 -0.01327 18 1PY 0.32132 0.03691 -0.11601 -0.39588 -0.00436 19 1PZ 0.38967 -0.40799 -0.38675 -0.19146 -0.02167 20 8 H 1S -0.01424 0.00279 -0.00126 0.00992 -0.02232 21 9 H 1S -0.01915 0.00329 -0.02855 0.00013 0.00638 22 10 H 1S 0.00429 0.00363 0.01136 0.01451 0.08890 16 17 18 19 20 16 7 C 1S 1.11920 17 1PX -0.01075 1.04826 18 1PY -0.03910 -0.02788 1.09771 19 1PZ -0.05134 0.02849 -0.04651 1.06594 20 8 H 1S 0.55679 0.15800 -0.79409 0.04340 0.85116 21 9 H 1S 0.00229 0.00749 0.00942 -0.00111 -0.00279 22 10 H 1S 0.55356 -0.33436 0.27768 -0.68638 -0.00047 21 22 21 9 H 1S 0.84622 22 10 H 1S 0.01504 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.98970 3 1PY 0.00000 0.00000 0.97917 4 1PZ 0.00000 0.00000 0.00000 1.03799 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85878 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.11920 7 1PX 0.00000 1.04826 8 1PY 0.00000 0.00000 1.09771 9 1PZ 0.00000 0.00000 0.00000 1.06594 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.10586 12 1PX 0.00000 0.98970 13 1PY 0.00000 0.00000 0.97917 14 1PZ 0.00000 0.00000 0.00000 1.03799 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85878 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.11920 17 1PX 0.00000 1.04826 18 1PY 0.00000 0.00000 1.09771 19 1PZ 0.00000 0.00000 0.00000 1.06594 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84622 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.98970 3 1PY 0.97917 4 1PZ 1.03799 5 2 H 1S 0.85878 6 3 C 1S 1.11920 7 1PX 1.04826 8 1PY 1.09771 9 1PZ 1.06594 10 4 H 1S 0.85116 11 5 C 1S 1.10586 12 1PX 0.98970 13 1PY 0.97917 14 1PZ 1.03799 15 6 H 1S 0.85878 16 7 C 1S 1.11920 17 1PX 1.04826 18 1PY 1.09771 19 1PZ 1.06594 20 8 H 1S 0.85116 21 9 H 1S 0.84622 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112720 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858776 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331116 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851164 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.112720 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858776 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.331116 0.000000 0.000000 0.000000 8 H 0.000000 0.851164 0.000000 0.000000 9 H 0.000000 0.000000 0.846224 0.000000 10 H 0.000000 0.000000 0.000000 0.846224 Mulliken charges: 1 1 C -0.112720 2 H 0.141224 3 C -0.331116 4 H 0.148836 5 C -0.112720 6 H 0.141224 7 C -0.331116 8 H 0.148836 9 H 0.153776 10 H 0.153776 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028504 3 C -0.028504 5 C 0.028504 7 C -0.028504 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1427 Tot= 0.1427 N-N= 7.061081957860D+01 E-N=-1.143420728485D+02 KE=-1.311231529084D+01 Symmetry A KE=-7.239514753211D+00 Symmetry B KE=-5.872800537632D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034309 -1.013620 2 O -0.942005 -0.919934 3 O -0.802828 -0.789248 4 O -0.683111 -0.673567 5 O -0.614239 -0.577724 6 O -0.544822 -0.475391 7 O -0.536690 -0.498287 8 O -0.471833 -0.460840 9 O -0.434995 -0.423356 10 O -0.413355 -0.383772 11 O -0.358987 -0.340419 12 V 0.019423 -0.241460 13 V 0.063609 -0.213459 14 V 0.159986 -0.164497 15 V 0.195737 -0.190140 16 V 0.210842 -0.215689 17 V 0.214465 -0.145221 18 V 0.217527 -0.160825 19 V 0.232870 -0.178396 20 V 0.233338 -0.205583 21 V 0.235894 -0.192274 22 V 0.242627 -0.195006 Total kinetic energy from orbitals=-1.311231529084D+01 1|1| IMPERIAL COLLEGE-CHWS-291|SP|RPM6|ZDO|C4H6|NA2615|14-Dec-2017|0|| # pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Titl e Card Required||0,1|C,0,0.136185,-0.722664,0.543305|H,0,0.578567,-1.0 98641,1.470276|C,0,-0.136185,-1.53568,-0.477905|H,0,0.059641,-2.597712 ,-0.458055|C,0,-0.136185,0.722664,0.543305|H,0,-0.578567,1.098641,1.47 0276|C,0,0.136185,1.53568,-0.477905|H,0,-0.059641,2.597712,-0.458055|H ,0,-0.580763,-1.20043,-1.404622|H,0,0.580763,1.20043,-1.404622||Versio n=EM64W-G09RevD.01|State=1-A|HF=0.0464522|RMSD=4.706e-009|Dipole=0.,0. ,0.0561277|PG=C02 [X(C4H6)]||@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 13:23:14 2017.