Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2612. 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 26-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\b utadiene-PM6-min.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.29179 -0.35871 0. H -3.75926 -1.28678 0. H -5.36178 -0.35586 0. C -3.61106 0.81311 0. H -2.54107 0.81026 0. C -4.30853 2.02862 0. H -3.77106 2.95384 0. C -5.70992 2.03236 0. H -6.24739 1.10714 0. H -6.24245 2.96043 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.4014 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.4014 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 120.0 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.0 estimate D2E/DX2 ! ! A11 A(6,8,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,8,10) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.291785 -0.358714 0.000000 2 1 0 -3.759256 -1.286783 0.000000 3 1 0 -5.361782 -0.355863 0.000000 4 6 0 -3.611061 0.813114 0.000000 5 1 0 -2.541065 0.810264 0.000000 6 6 0 -4.308526 2.028625 0.000000 7 1 0 -3.771059 2.953843 0.000000 8 6 0 -5.709921 2.032358 0.000000 9 1 0 -6.247387 1.107140 0.000000 10 1 0 -6.242450 2.960427 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.387397 3.360599 2.606747 1.401400 2.146700 7 H 3.353236 4.240643 3.672133 2.146700 2.471400 8 C 2.779988 3.849908 2.413463 2.427296 3.396345 9 H 2.443994 3.452776 1.710168 2.652671 3.718193 10 H 3.849908 4.919863 3.431233 3.396345 4.280590 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.401400 2.146700 0.000000 9 H 2.146700 3.089097 1.070000 0.000000 10 H 2.146700 2.471400 1.070000 1.853294 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539585 -1.383466 0.000000 2 1 0 -1.262578 -2.172250 0.000000 3 1 0 0.505019 -1.615204 0.000000 4 6 0 -0.946918 -0.090931 0.000000 5 1 0 -1.991522 0.140808 0.000000 6 6 0 0.000000 0.942156 0.000000 7 1 0 -0.321611 1.962678 0.000000 8 6 0 1.368138 0.638644 0.000000 9 1 0 1.689749 -0.381879 0.000000 10 1 0 2.091131 1.427428 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 18.6246315 6.7461022 4.9523072 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.019667398976 -2.614371053777 0.000000000000 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 -2.385926476555 -4.104957614762 0.000000000000 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 H3 Shell 3 S 6 bf 6 - 6 0.954347960441 -3.052292842271 0.000000000000 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 C4 Shell 4 SP 6 bf 7 - 10 -1.789416315677 -0.171834129392 0.000000000000 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 H5 Shell 5 S 6 bf 11 - 11 -3.763431675094 0.266087659102 0.000000000000 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 C6 Shell 6 SP 6 bf 12 - 15 0.000000000000 1.780416359865 0.000000000000 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 H7 Shell 7 S 6 bf 16 - 16 -0.607756285980 3.708924690905 0.000000000000 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 C8 Shell 8 SP 6 bf 17 - 20 2.585406673407 1.206861604936 0.000000000000 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 H9 Shell 9 S 6 bf 21 - 21 3.193162973682 -0.721646748684 0.000000000000 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 3.951665750986 2.697448165920 0.000000000000 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 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.5884631279 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') 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=887853. Requested convergence on RMS density matrix=1.00D-08 within 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= 19 J= 4 Cut=1.00D-07 Err=2.15D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.603687823236E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.05663 -0.92048 -0.82318 -0.67172 -0.63477 Alpha occ. eigenvalues -- -0.55333 -0.50882 -0.46076 -0.45406 -0.43961 Alpha occ. eigenvalues -- -0.33858 Alpha virt. eigenvalues -- -0.00079 0.07037 0.17384 0.18305 0.20757 Alpha virt. eigenvalues -- 0.21519 0.22187 0.22390 0.23530 0.23687 Alpha virt. eigenvalues -- 0.25006 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05663 -0.92048 -0.82318 -0.67172 -0.63477 1 1 C 1S 0.39239 -0.44832 0.35900 0.25620 0.09778 2 1PX -0.00475 0.09153 0.07611 0.17221 -0.35049 3 1PY 0.16322 -0.06007 -0.14139 -0.27843 -0.20402 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.13007 -0.21850 0.19942 0.18812 0.29546 6 3 H 1S 0.17937 -0.14077 0.25234 0.24544 -0.15405 7 4 C 1S 0.52763 -0.28342 -0.29808 -0.30327 -0.01305 8 1PX 0.13309 0.08661 0.05301 0.25917 -0.39398 9 1PY -0.01883 0.24741 -0.31670 0.03418 -0.08189 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.18309 -0.14544 -0.20453 -0.29926 0.23186 12 6 C 1S 0.48025 0.35933 -0.29724 0.30672 0.02637 13 1PX -0.00513 0.21841 0.31875 0.01313 0.05280 14 1PY -0.14104 0.08726 -0.02430 0.21593 0.41948 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.16330 0.17635 -0.20351 0.27581 0.26335 17 8 C 1S 0.32667 0.48917 0.37713 -0.26355 0.07751 18 1PX -0.14101 -0.08462 0.14101 -0.29873 0.12803 19 1PY -0.01825 0.07576 -0.06193 0.10189 0.36090 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.15857 0.16811 0.25904 -0.22263 -0.16837 22 10 H 1S 0.10478 0.23084 0.20757 -0.21470 0.26323 6 7 8 9 10 O O O O O Eigenvalues -- -0.55333 -0.50882 -0.46076 -0.45406 -0.43961 1 1 C 1S -0.01138 0.06426 -0.00693 -0.01325 0.00000 2 1PX -0.26761 0.33007 0.14012 0.44352 0.00000 3 1PY 0.37049 0.34818 0.28657 -0.11532 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.44563 5 2 H 1S -0.08015 -0.31853 -0.24960 -0.17170 0.00000 6 3 H 1S -0.28055 0.17093 0.09439 0.32667 0.00000 7 4 C 1S 0.01957 0.05611 -0.04761 0.04717 0.00000 8 1PX 0.15716 0.20720 -0.28780 -0.35919 0.00000 9 1PY -0.40827 -0.15679 -0.33135 0.14773 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.59055 11 5 H 1S -0.16480 -0.14609 0.14101 0.34834 0.00000 12 6 C 1S 0.02661 -0.06524 -0.02112 -0.06451 0.00000 13 1PX 0.40870 -0.22233 0.15581 0.31229 0.00000 14 1PY -0.09743 0.19704 0.46081 -0.12256 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.54955 16 7 H 1S -0.14063 0.15378 0.30960 -0.21524 0.00000 17 8 C 1S -0.00728 -0.06418 -0.01545 0.01093 0.00000 18 1PX -0.36384 0.37392 -0.13202 -0.27287 0.00000 19 1PY 0.26687 0.36471 -0.34992 0.29323 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.38816 21 9 H 1S -0.29010 -0.16695 0.24326 -0.23440 0.00000 22 10 H 1S -0.04585 0.34933 -0.28287 0.02587 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.33858 -0.00079 0.07037 0.17384 0.18305 1 1 C 1S 0.00000 0.00000 0.00000 0.03504 -0.09352 2 1PX 0.00000 0.00000 0.00000 0.06006 0.20112 3 1PY 0.00000 0.00000 0.00000 0.19448 -0.32350 4 1PZ -0.55482 0.55373 -0.43239 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.21334 -0.03675 6 3 H 1S 0.00000 0.00000 0.00000 -0.07030 -0.19306 7 4 C 1S 0.00000 0.00000 0.00000 0.18922 0.02018 8 1PX 0.00000 0.00000 0.00000 0.34787 0.20171 9 1PY 0.00000 0.00000 0.00000 0.47127 -0.35054 10 1PZ -0.38047 -0.39334 0.59311 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.10204 0.30146 12 6 C 1S 0.00000 0.00000 0.00000 -0.17293 0.17066 13 1PX 0.00000 0.00000 0.00000 0.50021 0.33828 14 1PY 0.00000 0.00000 0.00000 0.35819 -0.27677 15 1PZ 0.43715 -0.44082 -0.55908 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 -0.06393 0.26152 17 8 C 1S 0.00000 0.00000 0.00000 -0.06653 -0.15300 18 1PX 0.00000 0.00000 0.00000 0.24332 0.39641 19 1PY 0.00000 0.00000 0.00000 0.04269 -0.21076 20 1PZ 0.59692 0.58681 0.38559 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.04655 -0.19707 22 10 H 1S 0.00000 0.00000 0.00000 -0.19349 0.01801 16 17 18 19 20 V V V V V Eigenvalues -- 0.20757 0.21519 0.22187 0.22390 0.23530 1 1 C 1S 0.05230 -0.28333 -0.07675 -0.37671 0.22261 2 1PX -0.31278 -0.13066 -0.16748 -0.02196 -0.23322 3 1PY 0.20889 -0.43520 0.03350 0.19689 -0.24694 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.11192 -0.17556 -0.02257 0.39215 -0.44498 6 3 H 1S 0.30948 0.20807 0.25983 0.26763 -0.01254 7 4 C 1S -0.23443 0.44363 0.25633 -0.08376 0.09989 8 1PX -0.25347 0.08248 -0.25326 0.16092 0.17008 9 1PY 0.08414 -0.24738 0.19429 -0.08526 0.13394 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S -0.06645 -0.20807 -0.45250 0.20544 0.05127 12 6 C 1S 0.49614 -0.00475 -0.25840 -0.11766 -0.05866 13 1PX 0.22152 0.07028 0.24022 0.04866 0.12015 14 1PY -0.10395 0.14065 -0.25851 -0.12821 0.22789 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S -0.23848 -0.09454 0.48054 0.19681 -0.11561 17 8 C 1S -0.31731 -0.09129 0.04694 -0.35984 -0.24480 18 1PX 0.37380 0.04017 0.05613 -0.25035 -0.23862 19 1PY 0.01746 0.33989 -0.17535 0.04150 -0.32842 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.11477 0.35871 -0.25289 0.30955 -0.02787 22 10 H 1S -0.00232 -0.20787 0.04794 0.38724 0.51842 21 22 V V Eigenvalues -- 0.23687 0.25006 1 1 C 1S 0.17973 -0.33739 2 1PX -0.36904 -0.24150 3 1PY -0.01475 0.01057 4 1PZ 0.00000 0.00000 5 2 H 1S -0.35135 0.08514 6 3 H 1S 0.16980 0.47687 7 4 C 1S -0.28563 0.00230 8 1PX 0.25527 0.23072 9 1PY 0.11782 -0.13148 10 1PZ 0.00000 0.00000 11 5 H 1S 0.37054 0.18590 12 6 C 1S -0.23890 0.03481 13 1PX -0.04030 -0.12102 14 1PY -0.22658 0.22717 15 1PZ 0.00000 0.00000 16 7 H 1S 0.32405 -0.20849 17 8 C 1S 0.12024 0.29808 18 1PX -0.00131 0.05388 19 1PY 0.26833 -0.24979 20 1PZ 0.00000 0.00000 21 9 H 1S 0.11653 -0.46739 22 10 H 1S -0.25688 -0.06685 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12705 2 1PX 0.02336 1.12719 3 1PY -0.06673 0.02261 1.04659 4 1PZ 0.00000 0.00000 0.00000 1.01283 5 2 H 1S 0.56426 -0.54283 -0.59766 0.00000 0.85359 6 3 H 1S 0.56219 0.78267 -0.17981 0.00000 -0.01308 7 4 C 1S 0.30241 -0.14250 0.48020 0.00000 -0.01091 8 1PX 0.15717 0.04148 0.21313 0.00000 -0.00756 9 1PY -0.47269 0.21963 -0.56761 0.00000 0.00515 10 1PZ 0.00000 0.00000 0.00000 0.94852 0.00000 11 5 H 1S -0.00697 0.01519 -0.01625 0.00000 -0.01651 12 6 C 1S -0.00338 -0.01734 -0.00683 0.00000 0.05033 13 1PX -0.00226 0.01123 0.01838 0.00000 -0.04241 14 1PY 0.01070 -0.00341 0.01633 0.00000 -0.05325 15 1PZ 0.00000 0.00000 0.00000 0.00471 0.00000 16 7 H 1S 0.04112 -0.01724 0.05860 0.00000 -0.01242 17 8 C 1S -0.03950 -0.03437 -0.00511 0.00000 0.01429 18 1PX 0.00381 -0.02279 0.01642 0.00000 -0.00048 19 1PY 0.03393 0.04670 -0.01802 0.00000 -0.01211 20 1PZ 0.00000 0.00000 0.00000 -0.31641 0.00000 21 9 H 1S 0.00068 0.01536 0.01326 0.00000 -0.00024 22 10 H 1S 0.01492 0.01321 0.00112 0.00000 0.00106 6 7 8 9 10 6 3 H 1S 0.84637 7 4 C 1S 0.00383 1.09548 8 1PX -0.00763 -0.06423 1.05978 9 1PY 0.01521 0.02201 -0.02220 0.98526 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.98701 11 5 H 1S 0.08180 0.56963 -0.77970 0.18211 0.00000 12 6 C 1S -0.01982 0.28323 0.33660 0.35831 0.00000 13 1PX 0.01583 -0.32291 -0.24223 -0.37637 0.00000 14 1PY 0.01827 -0.36287 -0.36979 -0.31389 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.31641 16 7 H 1S 0.00977 -0.01851 -0.01617 -0.01642 0.00000 17 8 C 1S 0.00291 -0.00454 -0.01386 -0.00029 0.00000 18 1PX -0.01291 0.00750 0.01963 0.01944 0.00000 19 1PY -0.01985 0.01585 -0.00409 0.01151 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00422 21 9 H 1S 0.08136 -0.01833 -0.01594 -0.01573 0.00000 22 10 H 1S -0.00050 0.04612 0.04577 0.04401 0.00000 11 12 13 14 15 11 5 H 1S 0.85910 12 6 C 1S -0.01903 1.10491 13 1PX 0.01259 -0.02274 0.98113 14 1PY 0.01731 0.06172 -0.02617 1.05275 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.98621 16 7 H 1S -0.01242 0.57480 -0.24062 0.76075 0.00000 17 8 C 1S 0.04116 0.29076 0.47662 -0.11468 0.00000 18 1PX -0.06321 -0.48396 -0.61520 0.16003 0.00000 19 1PY 0.01407 0.09882 0.16466 0.06553 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.94851 21 9 H 1S 0.00807 -0.00001 -0.02017 0.00701 0.00000 22 10 H 1S -0.01183 -0.01410 -0.01055 0.00833 0.00000 16 17 18 19 20 16 7 H 1S 0.86043 17 8 C 1S -0.01080 1.13645 18 1PX 0.02240 0.06415 1.03330 19 1PY -0.01353 -0.01575 0.01731 1.12640 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01395 21 9 H 1S 0.07593 0.56771 0.23972 -0.76361 0.00000 22 10 H 1S -0.01459 0.56997 0.54077 0.59516 0.00000 21 22 21 9 H 1S 0.84913 22 10 H 1S -0.01444 0.85510 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12705 2 1PX 0.00000 1.12719 3 1PY 0.00000 0.00000 1.04659 4 1PZ 0.00000 0.00000 0.00000 1.01283 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85359 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 H 1S 0.84637 7 4 C 1S 0.00000 1.09548 8 1PX 0.00000 0.00000 1.05978 9 1PY 0.00000 0.00000 0.00000 0.98526 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.98701 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 H 1S 0.85910 12 6 C 1S 0.00000 1.10491 13 1PX 0.00000 0.00000 0.98113 14 1PY 0.00000 0.00000 0.00000 1.05275 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.98621 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 H 1S 0.86043 17 8 C 1S 0.00000 1.13645 18 1PX 0.00000 0.00000 1.03330 19 1PY 0.00000 0.00000 0.00000 1.12640 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01395 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 0.84913 22 10 H 1S 0.00000 0.85510 Gross orbital populations: 1 1 1 C 1S 1.12705 2 1PX 1.12719 3 1PY 1.04659 4 1PZ 1.01283 5 2 H 1S 0.85359 6 3 H 1S 0.84637 7 4 C 1S 1.09548 8 1PX 1.05978 9 1PY 0.98526 10 1PZ 0.98701 11 5 H 1S 0.85910 12 6 C 1S 1.10491 13 1PX 0.98113 14 1PY 1.05275 15 1PZ 0.98621 16 7 H 1S 0.86043 17 8 C 1S 1.13645 18 1PX 1.03330 19 1PY 1.12640 20 1PZ 1.01395 21 9 H 1S 0.84913 22 10 H 1S 0.85510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.313663 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.853586 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846371 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.127525 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859099 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124994 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.860427 0.000000 0.000000 0.000000 8 C 0.000000 4.310103 0.000000 0.000000 9 H 0.000000 0.000000 0.849129 0.000000 10 H 0.000000 0.000000 0.000000 0.855102 Mulliken charges: 1 1 C -0.313663 2 H 0.146414 3 H 0.153629 4 C -0.127525 5 H 0.140901 6 C -0.124994 7 H 0.139573 8 C -0.310103 9 H 0.150871 10 H 0.144898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013621 4 C 0.013376 6 C 0.014579 8 C -0.014334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0458 Y= 0.0266 Z= 0.0000 Tot= 0.0529 N-N= 7.158846312785D+01 E-N=-1.161791139991D+02 KE=-1.315320929574D+01 Symmetry A' KE=-1.168962310259D+01 Symmetry A" KE=-1.463586193158D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.056627 -1.034821 2 O -0.920483 -0.901052 3 O -0.823180 -0.809630 4 O -0.671717 -0.664826 5 O -0.634766 -0.597564 6 O -0.553329 -0.491077 7 O -0.508820 -0.477844 8 O -0.460761 -0.434119 9 O -0.454060 -0.433878 10 O -0.439611 -0.405148 11 O -0.338578 -0.326645 12 V -0.000792 -0.253730 13 V 0.070372 -0.206035 14 V 0.173837 -0.139207 15 V 0.183054 -0.161337 16 V 0.207571 -0.176719 17 V 0.215195 -0.179653 18 V 0.221870 -0.207621 19 V 0.223897 -0.219889 20 V 0.235298 -0.181316 21 V 0.236866 -0.185440 22 V 0.250059 -0.190074 Total kinetic energy from orbitals=-1.315320929574D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022891447 0.010441949 0.000000000 2 1 -0.003810413 -0.007244404 0.000000000 3 1 -0.006358723 -0.009861397 0.000000000 4 6 0.005644747 -0.053650547 0.000000000 5 1 0.012182065 0.002433638 0.000000000 6 6 -0.090533336 0.036114573 0.000000000 7 1 0.004859928 0.008241007 0.000000000 8 6 0.068188122 0.013801836 0.000000000 9 1 -0.008128044 0.000535431 0.000000000 10 1 -0.004935793 -0.000812085 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.090533336 RMS 0.024782970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065407157 RMS 0.017819128 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02376 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.45389 0.45389 0.53930 RFO step: Lambda=-2.78934365D-02 EMin= 2.07023638D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.19342194 RMS(Int)= 0.00822186 Iteration 2 RMS(Cart)= 0.00953666 RMS(Int)= 0.00002075 Iteration 3 RMS(Cart)= 0.00003508 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.50D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00439 0.00000 0.01096 0.01096 2.03297 R2 2.02201 0.00633 0.00000 0.01582 0.01582 2.03783 R3 2.56096 -0.00063 0.00000 -0.00111 -0.00111 2.55985 R4 2.02201 0.01218 0.00000 0.03042 0.03042 2.05243 R5 2.64826 0.06541 0.00000 0.13576 0.13576 2.78402 R6 2.02201 0.00957 0.00000 0.02391 0.02391 2.04591 R7 2.64826 -0.05509 0.00000 -0.11434 -0.11434 2.53392 R8 2.02201 0.00362 0.00000 0.00905 0.00905 2.03105 R9 2.02201 0.00175 0.00000 0.00438 0.00438 2.02639 A1 2.09440 -0.01132 0.00000 -0.06022 -0.06022 2.03417 A2 2.09440 0.00266 0.00000 0.01414 0.01414 2.10854 A3 2.09440 0.00866 0.00000 0.04608 0.04608 2.14048 A4 2.09440 -0.01259 0.00000 -0.04756 -0.04756 2.04683 A5 2.09440 0.03016 0.00000 0.12166 0.12166 2.21606 A6 2.09440 -0.01757 0.00000 -0.07410 -0.07410 2.02029 A7 2.09440 -0.01391 0.00000 -0.05621 -0.05621 2.03818 A8 2.09440 0.02770 0.00000 0.11175 0.11175 2.20614 A9 2.09440 -0.01379 0.00000 -0.05554 -0.05554 2.03886 A10 2.09440 0.00668 0.00000 0.03555 0.03555 2.12994 A11 2.09440 0.00140 0.00000 0.00744 0.00744 2.10183 A12 2.09440 -0.00808 0.00000 -0.04298 -0.04298 2.05141 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.065407 0.000450 NO RMS Force 0.017819 0.000300 NO Maximum Displacement 0.597283 0.001800 NO RMS Displacement 0.193506 0.001200 NO Predicted change in Energy=-1.511653D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.203064 -0.492874 0.000000 2 1 0 -3.569094 -1.362028 0.000000 3 1 0 -5.266467 -0.671932 0.000000 4 6 0 -3.671983 0.753293 0.000000 5 1 0 -2.588790 0.832697 0.000000 6 6 0 -4.407421 2.029839 0.000000 7 1 0 -3.813436 2.934999 0.000000 8 6 0 -5.739812 2.180603 0.000000 9 1 0 -6.408769 1.339376 0.000000 10 1 0 -6.175457 3.160438 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075801 0.000000 3 H 1.078373 1.832296 0.000000 4 C 1.354614 2.117822 2.138609 0.000000 5 H 2.088784 2.403709 3.071460 1.086100 0.000000 6 C 2.530977 3.493932 2.835054 1.473241 2.177285 7 H 3.449945 4.303968 3.888605 2.186286 2.432988 8 C 3.083678 4.154787 2.891541 2.512594 3.427213 9 H 2.867451 3.919355 2.313053 2.798838 3.853436 10 H 4.151749 5.219754 3.938695 3.472999 4.275811 6 7 8 9 10 6 C 0.000000 7 H 1.082651 0.000000 8 C 1.340893 2.068825 0.000000 9 H 2.117105 3.046599 1.074786 0.000000 10 H 2.098619 2.372755 1.072317 1.835947 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.354403 -0.903982 0.000000 2 1 0 1.921636 -1.818090 0.000000 3 1 0 1.919931 0.014205 0.000000 4 6 0 0.000000 -0.927873 0.000000 5 1 0 -0.480613 -1.901846 0.000000 6 6 0 -0.906640 0.233351 0.000000 7 1 0 -1.968664 0.023026 0.000000 8 6 0 -0.545686 1.524749 0.000000 9 1 0 0.485262 1.828576 0.000000 10 1 0 -1.290013 2.296657 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2395039 5.6474354 4.4612265 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5001461074 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\butadiene-PM6-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.761993 0.000000 0.000000 -0.647585 Ang= -80.72 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 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= 19 J= 9 Cut=1.00D-07 Err=1.01D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.488746306036E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005488499 0.027599050 0.000000000 2 1 -0.001986406 -0.003165707 0.000000000 3 1 0.000600929 -0.002420743 0.000000000 4 6 -0.012407344 -0.015644316 0.000000000 5 1 0.004007393 0.004721950 0.000000000 6 6 -0.005281070 -0.007940915 0.000000000 7 1 0.009391682 0.001857368 0.000000000 8 6 0.011699122 -0.007244034 0.000000000 9 1 -0.005069896 0.000672572 0.000000000 10 1 -0.006442909 0.001564775 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.027599050 RMS 0.007508052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021858931 RMS 0.005604930 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.15D-02 DEPred=-1.51D-02 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 5.0454D-01 8.6885D-01 Trust test= 7.60D-01 RLast= 2.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02380 Eigenvalues --- 0.02681 0.02681 0.14600 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16195 0.21993 0.25210 Eigenvalues --- 0.35882 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37289 0.44006 0.47437 0.61580 RFO step: Lambda=-2.49601439D-03 EMin= 2.07023638D-02 Quartic linear search produced a step of -0.09842. Iteration 1 RMS(Cart)= 0.03272086 RMS(Int)= 0.00039815 Iteration 2 RMS(Cart)= 0.00039258 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.50D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03297 0.00139 -0.00108 0.00524 0.00417 2.03713 R2 2.03783 -0.00019 -0.00156 0.00230 0.00074 2.03857 R3 2.55985 -0.02186 0.00011 -0.03654 -0.03644 2.52341 R4 2.05243 0.00434 -0.00299 0.01574 0.01274 2.06517 R5 2.78402 -0.01175 -0.01336 0.00082 -0.01254 2.77148 R6 2.04591 0.00671 -0.00235 0.02028 0.01793 2.06384 R7 2.53392 -0.00075 0.01125 -0.02171 -0.01046 2.52347 R8 2.03105 0.00263 -0.00089 0.00790 0.00701 2.03806 R9 2.02639 0.00405 -0.00043 0.01049 0.01006 2.03645 A1 2.03417 -0.00404 0.00593 -0.03171 -0.02578 2.00839 A2 2.10854 0.00301 -0.00139 0.01889 0.01750 2.12604 A3 2.14048 0.00103 -0.00454 0.01281 0.00827 2.14875 A4 2.04683 0.00783 0.00468 0.03055 0.03523 2.08206 A5 2.21606 -0.00659 -0.01197 -0.00674 -0.01872 2.19734 A6 2.02029 -0.00124 0.00729 -0.02380 -0.01651 2.00378 A7 2.03818 -0.00456 0.00553 -0.03811 -0.03258 2.00560 A8 2.20614 -0.00486 -0.01100 -0.00138 -0.01238 2.19376 A9 2.03886 0.00942 0.00547 0.03949 0.04496 2.08382 A10 2.12994 0.00239 -0.00350 0.01875 0.01526 2.14520 A11 2.10183 0.00412 -0.00073 0.02401 0.02328 2.12512 A12 2.05141 -0.00652 0.00423 -0.04277 -0.03854 2.01287 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.021859 0.000450 NO RMS Force 0.005605 0.000300 NO Maximum Displacement 0.076703 0.001800 NO RMS Displacement 0.032805 0.001200 NO Predicted change in Energy=-1.410941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.210915 -0.463013 0.000000 2 1 0 -3.606323 -1.355517 0.000000 3 1 0 -5.276276 -0.632544 0.000000 4 6 0 -3.666239 0.756185 0.000000 5 1 0 -2.577929 0.855624 0.000000 6 6 0 -4.400184 2.025930 0.000000 7 1 0 -3.772846 2.919918 0.000000 8 6 0 -5.729024 2.157733 0.000000 9 1 0 -6.401508 1.314576 0.000000 10 1 0 -6.203047 3.125519 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078005 0.000000 3 H 1.078766 1.819735 0.000000 4 C 1.335333 2.112551 2.126214 0.000000 5 H 2.098915 2.438593 3.081513 1.092843 0.000000 6 C 2.496128 3.473384 2.799110 1.466604 2.165693 7 H 3.411176 4.278676 3.857497 2.166358 2.385191 8 C 3.028689 4.104726 2.826769 2.493876 3.409528 9 H 2.821085 3.865548 2.248872 2.791684 3.851025 10 H 4.104406 5.179060 3.870651 3.471188 4.277137 6 7 8 9 10 6 C 0.000000 7 H 1.092139 0.000000 8 C 1.335360 2.099418 0.000000 9 H 2.123988 3.080095 1.078493 0.000000 10 H 2.111732 2.438883 1.077641 1.821785 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.334366 -0.879217 0.000000 2 1 0 1.937084 -1.772988 0.000000 3 1 0 1.888899 0.046109 0.000000 4 6 0 0.000000 -0.930030 0.000000 5 1 0 -0.498052 -1.902784 0.000000 6 6 0 -0.904526 0.224423 0.000000 7 1 0 -1.967955 -0.024347 0.000000 8 6 0 -0.531357 1.506582 0.000000 9 1 0 0.501739 1.816196 0.000000 10 1 0 -1.252613 2.307269 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0055549 5.8173149 4.5556620 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7209695179 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\butadiene-PM6-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001193 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 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= 19 J= 6 Cut=1.00D-07 Err=1.27D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.471761461270E-01 A.U. after 12 cycles NFock= 11 Conv=0.18D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000429383 0.002801753 0.000000000 2 1 -0.001292538 -0.002468511 0.000000000 3 1 -0.000530504 -0.002066560 0.000000000 4 6 0.000961957 0.000417722 0.000000000 5 1 0.001316911 0.001825947 0.000000000 6 6 0.000551370 -0.000008864 0.000000000 7 1 0.002397665 0.000392766 0.000000000 8 6 0.002543208 -0.001666491 0.000000000 9 1 -0.002462794 0.000636273 0.000000000 10 1 -0.003055892 0.000135965 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003055892 RMS 0.001388021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003399872 RMS 0.001525730 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.70D-03 DEPred=-1.41D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 8.4853D-01 3.0953D-01 Trust test= 1.20D+00 RLast= 1.03D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02388 Eigenvalues --- 0.02681 0.02681 0.10504 0.16000 0.16000 Eigenvalues --- 0.16000 0.16031 0.16357 0.21993 0.23886 Eigenvalues --- 0.35506 0.37230 0.37230 0.37230 0.37247 Eigenvalues --- 0.37341 0.46266 0.47884 0.68323 RFO step: Lambda=-3.52693959D-04 EMin= 2.07023638D-02 Quartic linear search produced a step of 0.25665. Iteration 1 RMS(Cart)= 0.01641294 RMS(Int)= 0.00017116 Iteration 2 RMS(Cart)= 0.00018376 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.68D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03713 0.00132 0.00107 0.00416 0.00523 2.04237 R2 2.03857 0.00085 0.00019 0.00325 0.00344 2.04201 R3 2.52341 0.00250 -0.00935 0.01141 0.00206 2.52547 R4 2.06517 0.00148 0.00327 0.00396 0.00724 2.07241 R5 2.77148 -0.00043 -0.00322 0.00500 0.00178 2.77326 R6 2.06384 0.00170 0.00460 0.00371 0.00831 2.07216 R7 2.52347 0.00287 -0.00268 0.00602 0.00333 2.52680 R8 2.03806 0.00104 0.00180 0.00271 0.00451 2.04257 R9 2.03645 0.00147 0.00258 0.00355 0.00613 2.04258 A1 2.00839 -0.00300 -0.00662 -0.02087 -0.02748 1.98091 A2 2.12604 0.00200 0.00449 0.01327 0.01777 2.14381 A3 2.14875 0.00099 0.00212 0.00759 0.00972 2.15847 A4 2.08206 0.00264 0.00904 0.01186 0.02090 2.10296 A5 2.19734 -0.00177 -0.00480 -0.00388 -0.00869 2.18865 A6 2.00378 -0.00087 -0.00424 -0.00798 -0.01221 1.99157 A7 2.00560 -0.00115 -0.00836 -0.00662 -0.01498 1.99062 A8 2.19376 -0.00129 -0.00318 -0.00236 -0.00554 2.18823 A9 2.08382 0.00244 0.01154 0.00898 0.02052 2.10433 A10 2.14520 0.00133 0.00392 0.00887 0.01279 2.15798 A11 2.12512 0.00207 0.00598 0.01267 0.01864 2.14376 A12 2.01287 -0.00340 -0.00989 -0.02154 -0.03143 1.98144 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003400 0.000450 NO RMS Force 0.001526 0.000300 NO Maximum Displacement 0.042980 0.001800 NO RMS Displacement 0.016447 0.001200 NO Predicted change in Energy=-2.593722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.212279 -0.456477 0.000000 2 1 0 -3.629067 -1.366387 0.000000 3 1 0 -5.279083 -0.628504 0.000000 4 6 0 -3.657844 0.759509 0.000000 5 1 0 -2.567140 0.873760 0.000000 6 6 0 -4.393581 2.029307 0.000000 7 1 0 -3.751266 2.918030 0.000000 8 6 0 -5.725015 2.152531 0.000000 9 1 0 -6.404223 1.311711 0.000000 10 1 0 -6.224793 3.110932 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080774 0.000000 3 H 1.080585 1.807491 0.000000 4 C 1.336421 2.126091 2.134244 0.000000 5 H 2.115659 2.479103 3.100231 1.096672 0.000000 6 C 2.492387 3.480692 2.801442 1.467547 2.161290 7 H 3.405852 4.286159 3.861622 2.160541 2.362455 8 C 3.015841 4.095825 2.816560 2.492731 3.406968 9 H 2.816222 3.856644 2.242850 2.801343 3.861995 10 H 4.095927 5.175343 3.857169 3.481152 4.287583 6 7 8 9 10 6 C 0.000000 7 H 1.096538 0.000000 8 C 1.337125 2.116996 0.000000 9 H 2.134860 3.101361 1.080880 0.000000 10 H 2.126794 2.481038 1.080884 1.808146 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.334761 -0.867756 0.000000 2 1 0 1.965248 -1.745571 0.000000 3 1 0 1.888303 0.060282 0.000000 4 6 0 0.000000 -0.934359 0.000000 5 1 0 -0.508663 -1.905930 0.000000 6 6 0 -0.908695 0.218016 0.000000 7 1 0 -1.971715 -0.051026 0.000000 8 6 0 -0.531917 1.500958 0.000000 9 1 0 0.500195 1.821967 0.000000 10 1 0 -1.238261 2.319120 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6982010 5.8534863 4.5630485 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6754412365 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\butadiene-PM6-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001999 Ang= -0.23 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 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= 19 J= 6 Cut=1.00D-07 Err=1.00D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469333626579E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001072091 0.001628167 0.000000000 2 1 -0.000461109 0.000032086 0.000000000 3 1 0.000105413 -0.000292591 0.000000000 4 6 0.000404438 -0.001201215 0.000000000 5 1 -0.000980251 -0.000510580 0.000000000 6 6 -0.001667064 0.000927336 0.000000000 7 1 -0.001061189 -0.000494691 0.000000000 8 6 0.002817915 0.000033733 0.000000000 9 1 -0.000088216 0.000390506 0.000000000 10 1 -0.000142028 -0.000512751 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002817915 RMS 0.000823282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002584816 RMS 0.000638007 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.43D-04 DEPred=-2.59D-04 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 6.51D-02 DXNew= 8.4853D-01 1.9532D-01 Trust test= 9.36D-01 RLast= 6.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02393 Eigenvalues --- 0.02681 0.02681 0.09252 0.16000 0.16000 Eigenvalues --- 0.16023 0.16053 0.16947 0.21994 0.23889 Eigenvalues --- 0.36563 0.37230 0.37230 0.37234 0.37282 Eigenvalues --- 0.37530 0.46778 0.52042 0.68364 RFO step: Lambda=-3.43437921D-05 EMin= 2.07023638D-02 Quartic linear search produced a step of -0.03979. Iteration 1 RMS(Cart)= 0.00316293 RMS(Int)= 0.00000612 Iteration 2 RMS(Cart)= 0.00000593 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04237 -0.00028 -0.00021 -0.00011 -0.00032 2.04205 R2 2.04201 -0.00006 -0.00014 0.00026 0.00012 2.04213 R3 2.52547 -0.00154 -0.00008 -0.00266 -0.00274 2.52273 R4 2.07241 -0.00103 -0.00029 -0.00183 -0.00212 2.07029 R5 2.77326 0.00037 -0.00007 0.00108 0.00100 2.77427 R6 2.07216 -0.00102 -0.00033 -0.00169 -0.00202 2.07014 R7 2.52680 -0.00258 -0.00013 -0.00532 -0.00546 2.52134 R8 2.04257 -0.00025 -0.00018 -0.00011 -0.00029 2.04227 R9 2.04258 -0.00039 -0.00024 -0.00029 -0.00054 2.04204 A1 1.98091 -0.00046 0.00109 -0.00602 -0.00493 1.97598 A2 2.14381 0.00030 -0.00071 0.00391 0.00320 2.14701 A3 2.15847 0.00016 -0.00039 0.00211 0.00173 2.16020 A4 2.10296 -0.00031 -0.00083 0.00041 -0.00042 2.10254 A5 2.18865 -0.00023 0.00035 -0.00207 -0.00172 2.18693 A6 1.99157 0.00053 0.00049 0.00165 0.00214 1.99371 A7 1.99062 0.00069 0.00060 0.00229 0.00289 1.99351 A8 2.18823 -0.00021 0.00022 -0.00160 -0.00138 2.18684 A9 2.10433 -0.00049 -0.00082 -0.00069 -0.00150 2.10283 A10 2.15798 0.00018 -0.00051 0.00260 0.00209 2.16007 A11 2.14376 0.00028 -0.00074 0.00392 0.00318 2.14694 A12 1.98144 -0.00046 0.00125 -0.00652 -0.00527 1.97617 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002585 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.008477 0.001800 NO RMS Displacement 0.003164 0.001200 NO Predicted change in Energy=-1.760188D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.212365 -0.453798 0.000000 2 1 0 -3.633553 -1.366315 0.000000 3 1 0 -5.279197 -0.626045 0.000000 4 6 0 -3.656672 0.760020 0.000000 5 1 0 -2.566864 0.872032 0.000000 6 6 0 -4.392920 2.030136 0.000000 7 1 0 -3.753967 2.919966 0.000000 8 6 0 -5.721671 2.151002 0.000000 9 1 0 -6.401213 1.310651 0.000000 10 1 0 -6.225870 3.106763 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080606 0.000000 3 H 1.080648 1.804479 0.000000 4 C 1.334971 2.126460 2.133955 0.000000 5 H 2.113173 2.479520 3.098546 1.095550 0.000000 6 C 2.490488 3.480304 2.800141 1.468079 2.162334 7 H 3.404763 4.287971 3.860119 2.162136 2.367118 8 C 3.010480 4.090447 2.812076 2.489789 3.404200 9 H 2.811465 3.850466 2.238238 2.799231 3.859354 10 H 4.090452 5.169964 3.850980 3.479652 4.287464 6 7 8 9 10 6 C 0.000000 7 H 1.095471 0.000000 8 C 1.334237 2.112621 0.000000 9 H 2.133284 3.098032 1.080725 0.000000 10 H 2.125754 2.478951 1.080600 1.804650 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333194 -0.865756 0.000000 2 1 0 1.967922 -1.740301 0.000000 3 1 0 1.886744 0.062351 0.000000 4 6 0 0.000000 -0.934624 0.000000 5 1 0 -0.506035 -1.906302 0.000000 6 6 0 -0.909059 0.218141 0.000000 7 1 0 -1.971809 -0.047605 0.000000 8 6 0 -0.531365 1.497803 0.000000 9 1 0 0.500363 1.819524 0.000000 10 1 0 -1.233806 2.318943 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7167599 5.8678811 4.5726961 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7093491150 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\butadiene-PM6-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000134 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 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= 19 J= 6 Cut=1.00D-07 Err=1.87D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469175361823E-01 A.U. after 9 cycles NFock= 8 Conv=0.59D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082506 -0.000345813 0.000000000 2 1 -0.000133940 0.000053431 0.000000000 3 1 -0.000032895 -0.000114686 0.000000000 4 6 0.000750343 0.000268579 0.000000000 5 1 -0.000430869 -0.000221536 0.000000000 6 6 0.001560473 0.000323409 0.000000000 7 1 -0.000351111 -0.000205259 0.000000000 8 6 -0.001209409 0.000314644 0.000000000 9 1 -0.000153803 0.000052903 0.000000000 10 1 -0.000081296 -0.000125671 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001560473 RMS 0.000422173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001460480 RMS 0.000305453 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.58D-05 DEPred=-1.76D-05 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 8.4853D-01 3.6411D-02 Trust test= 8.99D-01 RLast= 1.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02393 Eigenvalues --- 0.02681 0.02681 0.08627 0.14885 0.16000 Eigenvalues --- 0.16000 0.16054 0.16113 0.21994 0.24198 Eigenvalues --- 0.34685 0.36932 0.37230 0.37231 0.37246 Eigenvalues --- 0.37330 0.47053 0.60984 0.82742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.10477666D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90707 0.09293 Iteration 1 RMS(Cart)= 0.00108167 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.70D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04205 -0.00012 0.00003 -0.00042 -0.00039 2.04166 R2 2.04213 0.00005 -0.00001 0.00008 0.00007 2.04220 R3 2.52273 0.00041 0.00025 -0.00028 -0.00003 2.52270 R4 2.07029 -0.00045 0.00020 -0.00165 -0.00145 2.06883 R5 2.77427 0.00043 -0.00009 0.00081 0.00072 2.77498 R6 2.07014 -0.00037 0.00019 -0.00141 -0.00122 2.06892 R7 2.52134 0.00146 0.00051 0.00154 0.00205 2.52339 R8 2.04227 0.00006 0.00003 0.00003 0.00006 2.04233 R9 2.04204 -0.00007 0.00005 -0.00034 -0.00029 2.04175 A1 1.97598 -0.00013 0.00046 -0.00166 -0.00120 1.97478 A2 2.14701 0.00004 -0.00030 0.00085 0.00055 2.14756 A3 2.16020 0.00009 -0.00016 0.00081 0.00065 2.16085 A4 2.10254 -0.00022 0.00004 -0.00130 -0.00126 2.10128 A5 2.18693 0.00007 0.00016 -0.00022 -0.00006 2.18687 A6 1.99371 0.00015 -0.00020 0.00152 0.00132 1.99503 A7 1.99351 0.00012 -0.00027 0.00150 0.00123 1.99474 A8 2.18684 0.00010 0.00013 0.00000 0.00013 2.18698 A9 2.10283 -0.00022 0.00014 -0.00150 -0.00136 2.10147 A10 2.16007 0.00012 -0.00019 0.00107 0.00087 2.16094 A11 2.14694 0.00007 -0.00030 0.00105 0.00076 2.14770 A12 1.97617 -0.00019 0.00049 -0.00212 -0.00163 1.97454 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.003143 0.001800 NO RMS Displacement 0.001081 0.001200 YES Predicted change in Energy=-3.054335D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.211645 -0.453837 0.000000 2 1 0 -3.633537 -1.366554 0.000000 3 1 0 -5.278420 -0.626680 0.000000 4 6 0 -3.655840 0.759914 0.000000 5 1 0 -2.566647 0.870369 0.000000 6 6 0 -4.392233 2.030384 0.000000 7 1 0 -3.754718 2.920448 0.000000 8 6 0 -5.722043 2.151569 0.000000 9 1 0 -6.402475 1.311901 0.000000 10 1 0 -6.226733 3.106898 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080399 0.000000 3 H 1.080687 1.803623 0.000000 4 C 1.334957 2.126584 2.134340 0.000000 5 H 2.111762 2.478321 3.097559 1.094780 0.000000 6 C 2.490776 3.480633 2.800950 1.468458 2.162961 7 H 3.405082 4.288714 3.860542 2.162796 2.369460 8 C 3.011550 4.091337 2.813444 2.491163 3.405583 9 H 2.813817 3.852420 2.240892 2.801552 3.861157 10 H 4.091382 5.170729 3.852129 3.481067 4.289324 6 7 8 9 10 6 C 0.000000 7 H 1.094824 0.000000 8 C 1.335320 2.112236 0.000000 9 H 2.134782 3.098071 1.080754 0.000000 10 H 2.127034 2.479037 1.080447 1.803579 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531761 -1.498297 0.000000 2 1 0 -1.233699 -2.319603 0.000000 3 1 0 0.499628 -1.820974 0.000000 4 6 0 -0.909453 -0.217884 0.000000 5 1 0 -1.971898 0.046224 0.000000 6 6 0 0.000000 0.935054 0.000000 7 1 0 -0.504568 1.906676 0.000000 8 6 0 1.333536 0.866044 0.000000 9 1 0 1.887748 -0.061792 0.000000 10 1 0 1.968857 1.739962 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7087840 5.8637339 4.5697889 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7007981181 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\butadiene-PM6-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.785157 0.000000 0.000000 0.619296 Ang= 76.53 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 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= 19 J= 5 Cut=1.00D-07 Err=2.83D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469144228313E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148837 -0.000370226 0.000000000 2 1 -0.000014373 -0.000004286 0.000000000 3 1 -0.000036900 -0.000032553 0.000000000 4 6 0.000211468 0.000453759 0.000000000 5 1 -0.000073606 -0.000007043 0.000000000 6 6 0.000063037 0.000048189 0.000000000 7 1 -0.000105563 -0.000065757 0.000000000 8 6 0.000049385 0.000007304 0.000000000 9 1 0.000013447 0.000008290 0.000000000 10 1 0.000041940 -0.000037677 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453759 RMS 0.000121879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453420 RMS 0.000087657 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.11D-06 DEPred=-3.05D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.63D-03 DXNew= 8.4853D-01 1.3883D-02 Trust test= 1.02D+00 RLast= 4.63D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02393 Eigenvalues --- 0.02681 0.02681 0.08761 0.13546 0.16000 Eigenvalues --- 0.16001 0.16076 0.16216 0.22017 0.24652 Eigenvalues --- 0.31936 0.36945 0.37230 0.37231 0.37255 Eigenvalues --- 0.37379 0.50575 0.69984 0.78449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.44823869D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02427 -0.01758 -0.00668 Iteration 1 RMS(Cart)= 0.00028635 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.41D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04166 0.00000 -0.00001 -0.00006 -0.00008 2.04158 R2 2.04220 0.00004 0.00000 0.00009 0.00009 2.04229 R3 2.52270 0.00045 -0.00002 0.00073 0.00071 2.52341 R4 2.06883 -0.00007 -0.00005 -0.00031 -0.00036 2.06847 R5 2.77498 -0.00007 0.00002 -0.00021 -0.00019 2.77480 R6 2.06892 -0.00011 -0.00004 -0.00040 -0.00044 2.06847 R7 2.52339 -0.00011 0.00001 -0.00011 -0.00010 2.52329 R8 2.04233 -0.00001 0.00000 -0.00005 -0.00005 2.04228 R9 2.04175 -0.00005 -0.00001 -0.00018 -0.00019 2.04156 A1 1.97478 -0.00003 -0.00006 -0.00011 -0.00017 1.97461 A2 2.14756 0.00000 0.00003 -0.00004 0.00000 2.14755 A3 2.16085 0.00003 0.00003 0.00015 0.00018 2.16103 A4 2.10128 0.00000 -0.00003 -0.00010 -0.00013 2.10115 A5 2.18687 0.00000 -0.00001 -0.00004 -0.00006 2.18681 A6 1.99503 0.00000 0.00005 0.00014 0.00019 1.99522 A7 1.99474 0.00007 0.00005 0.00048 0.00053 1.99527 A8 2.18698 -0.00003 -0.00001 -0.00017 -0.00018 2.18680 A9 2.10147 -0.00003 -0.00004 -0.00031 -0.00036 2.10112 A10 2.16094 0.00001 0.00004 0.00004 0.00007 2.16102 A11 2.14770 -0.00002 0.00004 -0.00017 -0.00013 2.14757 A12 1.97454 0.00002 -0.00007 0.00013 0.00006 1.97460 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.000810 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-2.528103D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.211778 -0.453908 0.000000 2 1 0 -3.633751 -1.366628 0.000000 3 1 0 -5.278582 -0.626874 0.000000 4 6 0 -3.655732 0.760147 0.000000 5 1 0 -2.566707 0.870366 0.000000 6 6 0 -4.392060 2.030541 0.000000 7 1 0 -3.755146 2.920747 0.000000 8 6 0 -5.721840 2.151502 0.000000 9 1 0 -6.402177 1.311793 0.000000 10 1 0 -6.226517 3.106726 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080359 0.000000 3 H 1.080735 1.803527 0.000000 4 C 1.335333 2.126889 2.134823 0.000000 5 H 2.111861 2.478452 3.097740 1.094588 0.000000 6 C 2.490982 3.480775 2.801388 1.468360 2.162850 7 H 3.405409 4.289094 3.860890 2.162887 2.369906 8 C 3.011386 4.091131 2.813511 2.490917 3.405315 9 H 2.813458 3.852029 2.240735 2.801299 3.860789 10 H 4.091123 5.170429 3.852057 3.480714 4.288999 6 7 8 9 10 6 C 0.000000 7 H 1.094590 0.000000 8 C 1.335270 2.111782 0.000000 9 H 2.134753 3.097662 1.080727 0.000000 10 H 2.126830 2.478359 1.080349 1.803508 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333530 -0.865790 0.000000 2 1 0 1.968911 -1.739555 0.000000 3 1 0 1.887554 0.062135 0.000000 4 6 0 0.000000 -0.935164 0.000000 5 1 0 -0.503887 -1.906875 0.000000 6 6 0 -0.909517 0.217598 0.000000 7 1 0 -1.971812 -0.046325 0.000000 8 6 0 -0.531785 1.498326 0.000000 9 1 0 0.499576 1.821228 0.000000 10 1 0 -1.233714 2.319574 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7041971 5.8643144 4.5699181 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7009486865 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\butadiene-PM6-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.785099 0.000000 0.000000 -0.619370 Ang= -76.54 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 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= 19 J= 9 Cut=1.00D-07 Err=6.52D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469141965882E-01 A.U. after 8 cycles NFock= 7 Conv=0.64D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009748 0.000046351 0.000000000 2 1 0.000004979 0.000005864 0.000000000 3 1 0.000005289 0.000007979 0.000000000 4 6 -0.000030864 -0.000035319 0.000000000 5 1 0.000004948 -0.000003250 0.000000000 6 6 0.000030594 -0.000019445 0.000000000 7 1 0.000008309 0.000003269 0.000000000 8 6 -0.000035925 -0.000009422 0.000000000 9 1 0.000001459 -0.000004208 0.000000000 10 1 0.000001462 0.000008181 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046351 RMS 0.000015802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063062 RMS 0.000013875 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.26D-07 DEPred=-2.53D-07 R= 8.95D-01 Trust test= 8.95D-01 RLast= 1.23D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02393 Eigenvalues --- 0.02681 0.02681 0.08875 0.13286 0.16000 Eigenvalues --- 0.16001 0.16065 0.16251 0.22027 0.24509 Eigenvalues --- 0.32091 0.36953 0.37230 0.37231 0.37262 Eigenvalues --- 0.37389 0.49998 0.77214 0.79802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.90712 0.09396 -0.00412 0.00304 Iteration 1 RMS(Cart)= 0.00006225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.05D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04158 0.00000 0.00001 -0.00001 0.00000 2.04158 R2 2.04229 -0.00001 -0.00001 -0.00001 -0.00001 2.04228 R3 2.52341 -0.00006 -0.00006 -0.00001 -0.00007 2.52334 R4 2.06847 0.00000 0.00004 -0.00002 0.00002 2.06849 R5 2.77480 -0.00002 0.00001 -0.00005 -0.00004 2.77476 R6 2.06847 0.00001 0.00005 -0.00002 0.00002 2.06850 R7 2.52329 0.00003 0.00003 0.00002 0.00005 2.52334 R8 2.04228 0.00000 0.00001 0.00000 0.00000 2.04228 R9 2.04156 0.00001 0.00002 -0.00001 0.00001 2.04158 A1 1.97461 0.00001 0.00003 0.00005 0.00008 1.97468 A2 2.14755 -0.00001 -0.00001 -0.00004 -0.00004 2.14751 A3 2.16103 0.00000 -0.00002 -0.00001 -0.00003 2.16099 A4 2.10115 0.00000 0.00001 -0.00001 0.00000 2.10115 A5 2.18681 -0.00001 0.00001 -0.00004 -0.00003 2.18678 A6 1.99522 0.00001 -0.00002 0.00006 0.00004 1.99526 A7 1.99527 0.00000 -0.00006 0.00005 -0.00001 1.99526 A8 2.18680 -0.00001 0.00002 -0.00004 -0.00002 2.18678 A9 2.10112 0.00001 0.00004 0.00000 0.00003 2.10115 A10 2.16102 0.00000 -0.00001 -0.00001 -0.00002 2.16099 A11 2.14757 0.00000 0.00000 -0.00005 -0.00005 2.14752 A12 1.97460 0.00001 0.00001 0.00006 0.00007 1.97467 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000230 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-5.195023D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0807 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3353 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0946 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4684 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0946 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3353 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0803 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1367 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0457 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.8176 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3873 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.295 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3177 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3207 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.2943 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3851 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.8172 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0465 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1364 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.211778 -0.453908 0.000000 2 1 0 -3.633751 -1.366628 0.000000 3 1 0 -5.278582 -0.626874 0.000000 4 6 0 -3.655732 0.760147 0.000000 5 1 0 -2.566707 0.870366 0.000000 6 6 0 -4.392060 2.030541 0.000000 7 1 0 -3.755146 2.920747 0.000000 8 6 0 -5.721840 2.151502 0.000000 9 1 0 -6.402177 1.311793 0.000000 10 1 0 -6.226517 3.106726 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080359 0.000000 3 H 1.080735 1.803527 0.000000 4 C 1.335333 2.126889 2.134823 0.000000 5 H 2.111861 2.478452 3.097740 1.094588 0.000000 6 C 2.490982 3.480775 2.801388 1.468360 2.162850 7 H 3.405409 4.289094 3.860890 2.162887 2.369906 8 C 3.011386 4.091131 2.813511 2.490917 3.405315 9 H 2.813458 3.852029 2.240735 2.801299 3.860789 10 H 4.091123 5.170429 3.852057 3.480714 4.288999 6 7 8 9 10 6 C 0.000000 7 H 1.094590 0.000000 8 C 1.335270 2.111782 0.000000 9 H 2.134753 3.097662 1.080727 0.000000 10 H 2.126830 2.478359 1.080349 1.803508 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333530 -0.865790 0.000000 2 1 0 1.968911 -1.739555 0.000000 3 1 0 1.887554 0.062135 0.000000 4 6 0 0.000000 -0.935164 0.000000 5 1 0 -0.503887 -1.906875 0.000000 6 6 0 -0.909517 0.217598 0.000000 7 1 0 -1.971812 -0.046325 0.000000 8 6 0 -0.531785 1.498326 0.000000 9 1 0 0.499576 1.821228 0.000000 10 1 0 -1.233714 2.319574 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7041971 5.8643144 4.5699181 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.03445 -0.94037 -0.80967 -0.67671 -0.62060 Alpha occ. eigenvalues -- -0.55081 -0.52089 -0.45603 -0.43938 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07396 0.16136 0.18989 0.21342 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23272 0.23404 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03445 -0.94037 -0.80967 -0.67671 -0.62060 1 1 C 1S 0.37182 0.47549 0.36567 0.23637 -0.05420 2 1PX -0.15389 -0.09565 0.16607 0.34241 -0.11644 3 1PY 0.02161 -0.04958 0.01554 0.09796 0.37122 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.12399 0.21221 0.21791 0.19470 -0.26264 6 3 H 1S 0.15104 0.16817 0.23398 0.26252 0.14128 7 4 C 1S 0.50455 0.32715 -0.29117 -0.30669 0.01059 8 1PX 0.04015 0.22273 0.32914 0.00669 0.05046 9 1PY 0.10444 -0.10825 -0.02305 0.21602 0.43086 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.17939 0.14409 -0.20640 -0.26393 -0.26159 12 6 C 1S 0.50466 -0.32697 -0.29117 0.30669 0.01064 13 1PX 0.11091 0.05350 0.05417 -0.21170 0.43077 14 1PY 0.01484 -0.24183 0.32546 0.04378 -0.05115 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.17943 -0.14402 -0.20640 0.26396 -0.26158 17 8 C 1S 0.37198 -0.47538 0.36564 -0.23637 -0.05422 18 1PX -0.01481 0.07048 0.05376 -0.17500 0.33396 19 1PY -0.15474 0.08144 0.15791 -0.31022 -0.19970 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.15109 -0.16812 0.23397 -0.26255 0.14127 22 10 H 1S 0.12406 -0.21218 0.21791 -0.19469 -0.26269 6 7 8 9 10 O O O O O Eigenvalues -- -0.55081 -0.52089 -0.45603 -0.43938 -0.43741 1 1 C 1S -0.01538 0.04076 0.03631 -0.00191 0.00000 2 1PX -0.42405 -0.27996 -0.23955 0.10862 0.00000 3 1PY -0.18345 0.41095 -0.33009 -0.33228 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43711 5 2 H 1S -0.08491 -0.33752 0.11966 0.27502 0.00000 6 3 H 1S -0.28168 0.15353 -0.28827 -0.20858 0.00000 7 4 C 1S 0.01050 0.04939 -0.08355 0.05114 0.00000 8 1PX 0.42949 0.21764 0.28318 -0.14371 0.00000 9 1PY -0.03938 0.18947 0.21769 0.42397 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.55574 11 5 H 1S -0.11674 -0.16716 -0.31687 -0.23571 0.00000 12 6 C 1S 0.01048 -0.04937 0.08356 0.05112 0.00000 13 1PX 0.06165 -0.23488 -0.27754 0.37894 0.00000 14 1PY 0.42686 -0.16757 -0.22482 -0.23838 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.55582 16 7 H 1S -0.11675 0.16715 0.31684 -0.23577 0.00000 17 8 C 1S -0.01538 -0.04076 -0.03631 -0.00190 0.00000 18 1PX -0.27706 -0.33449 0.37671 -0.29797 0.00000 19 1PY -0.36972 0.36785 0.15621 0.18294 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.43721 21 9 H 1S -0.28167 -0.15351 0.28823 -0.20865 0.00000 22 10 H 1S -0.08492 0.33748 -0.11960 0.27506 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01103 0.07396 0.16136 0.18989 1 1 C 1S 0.00000 0.00000 0.00000 -0.01007 -0.09282 2 1PX 0.00000 0.00000 0.00000 -0.08234 0.26702 3 1PY 0.00000 0.00000 0.00000 0.11495 0.18142 4 1PZ 0.56538 0.55581 0.42469 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.22255 0.08039 6 3 H 1S 0.00000 0.00000 0.00000 -0.09294 -0.24190 7 4 C 1S 0.00000 0.00000 0.00000 0.27642 -0.02218 8 1PX 0.00000 0.00000 0.00000 -0.34228 0.32580 9 1PY 0.00000 0.00000 0.00000 0.47427 0.23718 10 1PZ 0.42477 -0.43719 -0.56531 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.05691 0.39906 12 6 C 1S 0.00000 0.00000 0.00000 -0.27642 -0.02228 13 1PX 0.00000 0.00000 0.00000 -0.38158 0.30653 14 1PY 0.00000 0.00000 0.00000 0.44327 0.26161 15 1PZ -0.42467 -0.43712 0.56537 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 -0.05687 0.39919 17 8 C 1S 0.00000 0.00000 0.00000 0.01005 -0.09276 18 1PX 0.00000 0.00000 0.00000 -0.09263 0.23859 19 1PY 0.00000 0.00000 0.00000 0.10686 0.21739 20 1PZ -0.56530 0.55575 -0.42476 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.09293 -0.24195 22 10 H 1S 0.00000 0.00000 0.00000 -0.22256 0.08043 16 17 18 19 20 V V V V V Eigenvalues -- 0.21342 0.21557 0.21592 0.23005 0.23272 1 1 C 1S 0.13004 -0.16863 -0.11655 0.42485 -0.19097 2 1PX -0.03434 0.44431 0.34120 0.17018 -0.17322 3 1PY 0.18491 0.13194 -0.30005 0.06743 0.34210 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.06512 -0.00384 -0.33796 -0.32397 0.46042 6 3 H 1S -0.26166 -0.21077 0.18511 -0.39231 -0.05624 7 4 C 1S -0.34772 0.30367 0.25336 -0.01764 -0.04018 8 1PX 0.17099 0.34693 0.22336 -0.13464 0.04343 9 1PY 0.14229 0.07349 -0.02529 -0.05703 -0.27035 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.45311 -0.02143 -0.10071 -0.07540 -0.15854 12 6 C 1S 0.34709 -0.29725 0.26150 -0.01785 0.04061 13 1PX -0.17815 -0.15159 0.03067 -0.08689 0.25245 14 1PY -0.13367 -0.31470 0.23053 -0.11764 -0.10501 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S -0.45276 0.01878 -0.10224 -0.07533 0.15801 17 8 C 1S -0.12970 0.16553 -0.12088 0.42471 0.19100 18 1PX -0.17134 -0.23677 -0.20705 0.10524 -0.29187 19 1PY 0.07558 -0.39152 0.41151 0.14951 0.24827 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.26114 0.21536 0.18042 -0.39219 0.05574 22 10 H 1S -0.06444 -0.00423 -0.33812 -0.32364 -0.46025 21 22 V V Eigenvalues -- 0.23404 0.24473 1 1 C 1S 0.14705 0.36562 2 1PX -0.15235 0.07836 3 1PY -0.30095 0.16620 4 1PZ 0.00000 0.00000 5 2 H 1S -0.24398 -0.15230 6 3 H 1S 0.18378 -0.41305 7 4 C 1S -0.30106 0.02306 8 1PX -0.08023 -0.23652 9 1PY 0.24773 -0.18643 10 1PZ 0.00000 0.00000 11 5 H 1S 0.33494 -0.21775 12 6 C 1S -0.30116 -0.02294 13 1PX 0.22267 0.23632 14 1PY -0.13589 0.18676 15 1PZ 0.00000 0.00000 16 7 H 1S 0.33529 0.21768 17 8 C 1S 0.14731 -0.36581 18 1PX -0.32867 -0.17985 19 1PY -0.07796 -0.03751 20 1PZ 0.00000 0.00000 21 9 H 1S 0.18402 0.41313 22 10 H 1S -0.24460 0.15241 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.06296 1.03719 3 1PY 0.00279 0.00008 1.14493 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 H 1S 0.55664 0.45153 -0.67378 0.00000 0.85174 6 3 H 1S 0.55320 0.39166 0.71191 0.00000 -0.00070 7 4 C 1S 0.32467 -0.51251 -0.01400 0.00000 -0.01491 8 1PX 0.50572 -0.60583 -0.04150 0.00000 -0.00709 9 1PY 0.04413 -0.05638 0.12145 0.00000 -0.00821 10 1PZ 0.00000 0.00000 0.00000 0.96615 0.00000 11 5 H 1S -0.00909 0.02206 0.01239 0.00000 -0.02250 12 6 C 1S -0.00325 0.00789 -0.02038 0.00000 0.05298 13 1PX -0.01647 0.02284 -0.00475 0.00000 0.05519 14 1PY 0.00311 -0.02058 0.01783 0.00000 -0.05749 15 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 16 7 H 1S 0.03979 -0.05214 0.00086 0.00000 -0.01326 17 8 C 1S -0.01940 0.00151 -0.01461 0.00000 0.00667 18 1PX -0.01386 -0.01164 -0.01623 0.00000 0.00520 19 1PY 0.00486 -0.00896 -0.00562 0.00000 0.00158 20 1PZ 0.00000 0.00000 0.00000 -0.25701 0.00000 21 9 H 1S 0.00204 -0.00791 0.00947 0.00000 -0.00269 22 10 H 1S 0.00667 0.00275 0.00469 0.00000 0.00713 6 7 8 9 10 6 3 H 1S 0.84848 7 4 C 1S 0.00424 1.10539 8 1PX -0.01961 -0.03995 0.98964 9 1PY -0.00250 -0.05052 0.04145 1.04010 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97857 11 5 H 1S 0.08903 0.56171 -0.37196 -0.71564 0.00000 12 6 C 1S -0.02033 0.26359 -0.27148 0.39150 0.00000 13 1PX -0.01751 0.31758 -0.20635 0.39544 0.00000 14 1PY 0.02111 -0.35512 0.33804 -0.38184 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.25701 16 7 H 1S 0.00663 -0.02343 0.01120 -0.02262 0.00000 17 8 C 1S 0.00204 -0.00325 -0.00081 -0.01673 0.00000 18 1PX 0.00737 -0.01799 0.01237 -0.00225 0.00000 19 1PY -0.00990 0.01241 -0.01807 0.02830 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00570 21 9 H 1S 0.03307 -0.02033 0.01646 -0.02195 0.00000 22 10 H 1S -0.00269 0.05298 -0.04307 0.06706 0.00000 11 12 13 14 15 11 5 H 1S 0.86235 12 6 C 1S -0.02343 1.10538 13 1PX -0.01940 -0.05843 1.05614 14 1PY 0.01615 -0.02711 0.02555 0.97363 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 16 7 H 1S -0.01268 0.56171 -0.78255 -0.19524 0.00000 17 8 C 1S 0.03979 0.32469 0.16059 0.48158 0.00000 18 1PX -0.01129 -0.13286 0.05994 -0.20077 0.00000 19 1PY -0.05090 -0.49519 -0.21566 -0.54429 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96615 21 9 H 1S 0.00664 0.00424 -0.00699 -0.01849 0.00000 22 10 H 1S -0.01326 -0.01490 -0.00963 -0.00498 0.00000 16 17 18 19 20 16 7 H 1S 0.86234 17 8 C 1S -0.00908 1.12016 18 1PX 0.01718 0.01737 1.13914 19 1PY 0.01856 0.06058 -0.02431 1.04300 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02144 21 9 H 1S 0.08904 0.55319 0.78350 0.21528 0.00000 22 10 H 1S -0.02250 0.55664 -0.55022 0.59592 0.00000 21 22 21 9 H 1S 0.84848 22 10 H 1S -0.00070 0.85174 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.00000 1.03719 3 1PY 0.00000 0.00000 1.14493 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85174 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 H 1S 0.84848 7 4 C 1S 0.00000 1.10539 8 1PX 0.00000 0.00000 0.98964 9 1PY 0.00000 0.00000 0.00000 1.04010 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97857 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 H 1S 0.86235 12 6 C 1S 0.00000 1.10538 13 1PX 0.00000 0.00000 1.05614 14 1PY 0.00000 0.00000 0.00000 0.97363 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 H 1S 0.86234 17 8 C 1S 0.00000 1.12016 18 1PX 0.00000 0.00000 1.13914 19 1PY 0.00000 0.00000 0.00000 1.04300 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02144 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 0.84848 22 10 H 1S 0.00000 0.85174 Gross orbital populations: 1 1 1 C 1S 1.12018 2 1PX 1.03719 3 1PY 1.14493 4 1PZ 1.02143 5 2 H 1S 0.85174 6 3 H 1S 0.84848 7 4 C 1S 1.10539 8 1PX 0.98964 9 1PY 1.04010 10 1PZ 0.97857 11 5 H 1S 0.86235 12 6 C 1S 1.10538 13 1PX 1.05614 14 1PY 0.97363 15 1PZ 0.97856 16 7 H 1S 0.86234 17 8 C 1S 1.12016 18 1PX 1.13914 19 1PY 1.04300 20 1PZ 1.02144 21 9 H 1S 0.84848 22 10 H 1S 0.85174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323738 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851738 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848478 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113697 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862346 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113701 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.862344 0.000000 0.000000 0.000000 8 C 0.000000 4.323746 0.000000 0.000000 9 H 0.000000 0.000000 0.848476 0.000000 10 H 0.000000 0.000000 0.000000 0.851736 Mulliken charges: 1 1 C -0.323738 2 H 0.148262 3 H 0.151522 4 C -0.113697 5 H 0.137654 6 C -0.113701 7 H 0.137656 8 C -0.323746 9 H 0.151524 10 H 0.148264 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023953 4 C 0.023956 6 C 0.023955 8 C -0.023958 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0569 Y= -0.0448 Z= 0.0000 Tot= 0.0724 N-N= 7.070094868649D+01 E-N=-1.145169206679D+02 KE=-1.311511300245D+01 Symmetry A' KE=-1.164042385686D+01 Symmetry A" KE=-1.474689145587D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034452 -1.014452 2 O -0.940373 -0.918035 3 O -0.809670 -0.795594 4 O -0.676712 -0.666252 5 O -0.620603 -0.584009 6 O -0.550807 -0.482123 7 O -0.520893 -0.489638 8 O -0.456031 -0.443498 9 O -0.439384 -0.426611 10 O -0.437410 -0.402448 11 O -0.351682 -0.334896 12 V 0.011032 -0.246704 13 V 0.073958 -0.204910 14 V 0.161357 -0.165068 15 V 0.189895 -0.192032 16 V 0.213424 -0.227090 17 V 0.215573 -0.130176 18 V 0.215920 -0.165472 19 V 0.230052 -0.221623 20 V 0.232715 -0.178884 21 V 0.234039 -0.179224 22 V 0.244734 -0.191811 Total kinetic energy from orbitals=-1.311511300245D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RPM6|ZDO|C4H6|EW515|26-Feb-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|C,-4.2117782938,-0.4539077497,0.|H,-3.6 337508751,-1.3666284718,0.|H,-5.2785823976,-0.6268736262,0.|C,-3.65573 23077,0.7601467858,0.|H,-2.5667072984,0.8703656599,0.|C,-4.3920602959, 2.0305414829,0.|H,-3.7551460919,2.9207474161,0.|C,-5.7218397566,2.1515 015354,0.|H,-6.4021774011,1.3117927654,0.|H,-6.2265170219,3.1067259921 ,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=0.0469142|RMSD=6.383e-009| RMSF=1.580e-005|Dipole=0.02464,0.0142902,0.|PG=CS [SG(C4H6)]||@ SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 20:56:43 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\butadiene-PM6-min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.2117782938,-0.4539077497,0. H,0,-3.6337508751,-1.3666284718,0. H,0,-5.2785823976,-0.6268736262,0. C,0,-3.6557323077,0.7601467858,0. H,0,-2.5667072984,0.8703656599,0. C,0,-4.3920602959,2.0305414829,0. H,0,-3.7551460919,2.9207474161,0. C,0,-5.7218397566,2.1515015354,0. H,0,-6.4021774011,1.3117927654,0. H,0,-6.2265170219,3.1067259921,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0807 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3353 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0946 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4684 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0946 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3353 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0807 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0803 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.1367 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.0457 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.8176 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.3873 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.295 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3177 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3207 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 125.2943 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 120.3851 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.8172 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.0465 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.1364 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.211778 -0.453908 0.000000 2 1 0 -3.633751 -1.366628 0.000000 3 1 0 -5.278582 -0.626874 0.000000 4 6 0 -3.655732 0.760147 0.000000 5 1 0 -2.566707 0.870366 0.000000 6 6 0 -4.392060 2.030541 0.000000 7 1 0 -3.755146 2.920747 0.000000 8 6 0 -5.721840 2.151502 0.000000 9 1 0 -6.402177 1.311793 0.000000 10 1 0 -6.226517 3.106726 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080359 0.000000 3 H 1.080735 1.803527 0.000000 4 C 1.335333 2.126889 2.134823 0.000000 5 H 2.111861 2.478452 3.097740 1.094588 0.000000 6 C 2.490982 3.480775 2.801388 1.468360 2.162850 7 H 3.405409 4.289094 3.860890 2.162887 2.369906 8 C 3.011386 4.091131 2.813511 2.490917 3.405315 9 H 2.813458 3.852029 2.240735 2.801299 3.860789 10 H 4.091123 5.170429 3.852057 3.480714 4.288999 6 7 8 9 10 6 C 0.000000 7 H 1.094590 0.000000 8 C 1.335270 2.111782 0.000000 9 H 2.134753 3.097662 1.080727 0.000000 10 H 2.126830 2.478359 1.080349 1.803508 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333530 -0.865790 0.000000 2 1 0 1.968911 -1.739555 0.000000 3 1 0 1.887554 0.062135 0.000000 4 6 0 0.000000 -0.935164 0.000000 5 1 0 -0.503887 -1.906875 0.000000 6 6 0 -0.909517 0.217598 0.000000 7 1 0 -1.971812 -0.046325 0.000000 8 6 0 -0.531785 1.498326 0.000000 9 1 0 0.499576 1.821228 0.000000 10 1 0 -1.233714 2.319574 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7041971 5.8643144 4.5699181 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.520006859705 -1.636105997733 0.000000000000 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 3.720702764743 -3.287283244853 0.000000000000 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 H3 Shell 3 S 6 bf 6 - 6 3.566961056060 0.117418593158 0.000000000000 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 C4 Shell 4 SP 6 bf 7 - 10 0.000000000000 -1.767204120111 0.000000000000 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 H5 Shell 5 S 6 bf 11 - 11 -0.952207836494 -3.603471413366 0.000000000000 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 C6 Shell 6 SP 6 bf 12 - 15 -1.718737655232 0.411200818807 0.000000000000 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 H7 Shell 7 S 6 bf 16 - 16 -3.726184652799 -0.087540898751 0.000000000000 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 C8 Shell 8 SP 6 bf 17 - 20 -1.004927585080 2.831425295423 0.000000000000 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 H9 Shell 9 S 6 bf 21 - 21 0.944061041498 3.441622325046 0.000000000000 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 -2.331382089364 4.383358660453 0.000000000000 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 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7009486865 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\butadiene-PM6-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469141965881E-01 A.U. after 2 cycles NFock= 1 Conv=0.88D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871930. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.70D-01 Max=2.75D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.67D-02 Max=3.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=1.19D-02 Max=7.60D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=1.89D-03 Max=7.13D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=2.16D-04 Max=8.49D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.90D-05 Max=7.65D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=2.11D-06 Max=8.19D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 10 RMS=2.95D-07 Max=9.26D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 2 RMS=3.57D-08 Max=1.08D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=3.58D-09 Max=1.22D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.03445 -0.94037 -0.80967 -0.67671 -0.62060 Alpha occ. eigenvalues -- -0.55081 -0.52089 -0.45603 -0.43938 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07396 0.16136 0.18989 0.21342 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23272 0.23404 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03445 -0.94037 -0.80967 -0.67671 -0.62060 1 1 C 1S 0.37182 0.47549 0.36567 0.23637 -0.05420 2 1PX -0.15389 -0.09565 0.16607 0.34241 -0.11644 3 1PY 0.02161 -0.04958 0.01554 0.09796 0.37122 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.12399 0.21221 0.21791 0.19470 -0.26264 6 3 H 1S 0.15104 0.16817 0.23398 0.26252 0.14128 7 4 C 1S 0.50455 0.32715 -0.29117 -0.30669 0.01059 8 1PX 0.04015 0.22273 0.32914 0.00669 0.05046 9 1PY 0.10444 -0.10825 -0.02305 0.21602 0.43086 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.17939 0.14409 -0.20640 -0.26393 -0.26159 12 6 C 1S 0.50466 -0.32697 -0.29117 0.30669 0.01064 13 1PX 0.11091 0.05350 0.05417 -0.21170 0.43077 14 1PY 0.01484 -0.24183 0.32546 0.04378 -0.05115 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.17943 -0.14402 -0.20640 0.26396 -0.26158 17 8 C 1S 0.37198 -0.47538 0.36564 -0.23637 -0.05422 18 1PX -0.01481 0.07048 0.05376 -0.17500 0.33396 19 1PY -0.15474 0.08144 0.15791 -0.31022 -0.19970 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.15109 -0.16812 0.23397 -0.26255 0.14127 22 10 H 1S 0.12406 -0.21218 0.21791 -0.19469 -0.26269 6 7 8 9 10 O O O O O Eigenvalues -- -0.55081 -0.52089 -0.45603 -0.43938 -0.43741 1 1 C 1S -0.01538 0.04076 0.03631 -0.00191 0.00000 2 1PX -0.42405 -0.27996 -0.23955 0.10862 0.00000 3 1PY -0.18345 0.41095 -0.33009 -0.33228 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43711 5 2 H 1S -0.08491 -0.33752 0.11966 0.27502 0.00000 6 3 H 1S -0.28168 0.15353 -0.28827 -0.20858 0.00000 7 4 C 1S 0.01050 0.04939 -0.08355 0.05114 0.00000 8 1PX 0.42949 0.21764 0.28318 -0.14371 0.00000 9 1PY -0.03938 0.18947 0.21769 0.42397 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.55574 11 5 H 1S -0.11674 -0.16716 -0.31687 -0.23571 0.00000 12 6 C 1S 0.01048 -0.04937 0.08356 0.05112 0.00000 13 1PX 0.06165 -0.23488 -0.27754 0.37894 0.00000 14 1PY 0.42686 -0.16757 -0.22482 -0.23838 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.55582 16 7 H 1S -0.11675 0.16715 0.31684 -0.23577 0.00000 17 8 C 1S -0.01538 -0.04076 -0.03631 -0.00190 0.00000 18 1PX -0.27706 -0.33449 0.37671 -0.29797 0.00000 19 1PY -0.36972 0.36785 0.15621 0.18294 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.43721 21 9 H 1S -0.28167 -0.15351 0.28823 -0.20865 0.00000 22 10 H 1S -0.08492 0.33748 -0.11960 0.27506 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01103 0.07396 0.16136 0.18989 1 1 C 1S 0.00000 0.00000 0.00000 -0.01007 -0.09282 2 1PX 0.00000 0.00000 0.00000 -0.08234 0.26702 3 1PY 0.00000 0.00000 0.00000 0.11495 0.18142 4 1PZ 0.56538 0.55581 0.42469 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.22255 0.08039 6 3 H 1S 0.00000 0.00000 0.00000 -0.09294 -0.24190 7 4 C 1S 0.00000 0.00000 0.00000 0.27642 -0.02218 8 1PX 0.00000 0.00000 0.00000 -0.34228 0.32580 9 1PY 0.00000 0.00000 0.00000 0.47427 0.23718 10 1PZ 0.42477 -0.43719 -0.56531 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.05691 0.39906 12 6 C 1S 0.00000 0.00000 0.00000 -0.27642 -0.02228 13 1PX 0.00000 0.00000 0.00000 -0.38158 0.30653 14 1PY 0.00000 0.00000 0.00000 0.44327 0.26161 15 1PZ -0.42467 -0.43712 0.56537 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 -0.05687 0.39919 17 8 C 1S 0.00000 0.00000 0.00000 0.01005 -0.09276 18 1PX 0.00000 0.00000 0.00000 -0.09263 0.23859 19 1PY 0.00000 0.00000 0.00000 0.10686 0.21739 20 1PZ -0.56530 0.55575 -0.42476 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.09293 -0.24195 22 10 H 1S 0.00000 0.00000 0.00000 -0.22256 0.08043 16 17 18 19 20 V V V V V Eigenvalues -- 0.21342 0.21557 0.21592 0.23005 0.23272 1 1 C 1S 0.13004 -0.16863 -0.11655 0.42485 -0.19097 2 1PX -0.03434 0.44431 0.34120 0.17018 -0.17322 3 1PY 0.18491 0.13194 -0.30005 0.06743 0.34210 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.06512 -0.00384 -0.33796 -0.32397 0.46042 6 3 H 1S -0.26166 -0.21077 0.18511 -0.39231 -0.05624 7 4 C 1S -0.34772 0.30367 0.25336 -0.01764 -0.04018 8 1PX 0.17099 0.34693 0.22336 -0.13464 0.04343 9 1PY 0.14229 0.07349 -0.02529 -0.05703 -0.27035 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.45311 -0.02143 -0.10071 -0.07540 -0.15854 12 6 C 1S 0.34709 -0.29725 0.26150 -0.01785 0.04061 13 1PX -0.17815 -0.15159 0.03067 -0.08689 0.25245 14 1PY -0.13367 -0.31470 0.23053 -0.11764 -0.10501 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S -0.45276 0.01878 -0.10224 -0.07533 0.15801 17 8 C 1S -0.12970 0.16553 -0.12088 0.42471 0.19100 18 1PX -0.17134 -0.23677 -0.20705 0.10524 -0.29187 19 1PY 0.07558 -0.39152 0.41151 0.14951 0.24827 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.26114 0.21536 0.18042 -0.39219 0.05574 22 10 H 1S -0.06444 -0.00423 -0.33812 -0.32364 -0.46025 21 22 V V Eigenvalues -- 0.23404 0.24473 1 1 C 1S 0.14705 0.36562 2 1PX -0.15235 0.07836 3 1PY -0.30095 0.16620 4 1PZ 0.00000 0.00000 5 2 H 1S -0.24399 -0.15230 6 3 H 1S 0.18378 -0.41305 7 4 C 1S -0.30106 0.02306 8 1PX -0.08023 -0.23652 9 1PY 0.24773 -0.18643 10 1PZ 0.00000 0.00000 11 5 H 1S 0.33494 -0.21775 12 6 C 1S -0.30116 -0.02294 13 1PX 0.22267 0.23632 14 1PY -0.13589 0.18676 15 1PZ 0.00000 0.00000 16 7 H 1S 0.33529 0.21768 17 8 C 1S 0.14731 -0.36581 18 1PX -0.32867 -0.17985 19 1PY -0.07796 -0.03751 20 1PZ 0.00000 0.00000 21 9 H 1S 0.18402 0.41313 22 10 H 1S -0.24460 0.15241 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.06296 1.03719 3 1PY 0.00279 0.00008 1.14493 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 H 1S 0.55664 0.45153 -0.67378 0.00000 0.85174 6 3 H 1S 0.55320 0.39166 0.71191 0.00000 -0.00070 7 4 C 1S 0.32467 -0.51251 -0.01400 0.00000 -0.01491 8 1PX 0.50572 -0.60583 -0.04150 0.00000 -0.00709 9 1PY 0.04413 -0.05638 0.12145 0.00000 -0.00821 10 1PZ 0.00000 0.00000 0.00000 0.96615 0.00000 11 5 H 1S -0.00909 0.02206 0.01239 0.00000 -0.02250 12 6 C 1S -0.00325 0.00789 -0.02038 0.00000 0.05298 13 1PX -0.01647 0.02284 -0.00475 0.00000 0.05519 14 1PY 0.00311 -0.02058 0.01783 0.00000 -0.05749 15 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 16 7 H 1S 0.03979 -0.05214 0.00086 0.00000 -0.01326 17 8 C 1S -0.01940 0.00151 -0.01461 0.00000 0.00667 18 1PX -0.01386 -0.01164 -0.01623 0.00000 0.00520 19 1PY 0.00486 -0.00896 -0.00562 0.00000 0.00158 20 1PZ 0.00000 0.00000 0.00000 -0.25701 0.00000 21 9 H 1S 0.00204 -0.00791 0.00947 0.00000 -0.00269 22 10 H 1S 0.00667 0.00275 0.00469 0.00000 0.00713 6 7 8 9 10 6 3 H 1S 0.84848 7 4 C 1S 0.00424 1.10539 8 1PX -0.01961 -0.03995 0.98964 9 1PY -0.00250 -0.05052 0.04145 1.04010 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97857 11 5 H 1S 0.08903 0.56171 -0.37196 -0.71564 0.00000 12 6 C 1S -0.02033 0.26359 -0.27148 0.39150 0.00000 13 1PX -0.01751 0.31758 -0.20635 0.39544 0.00000 14 1PY 0.02111 -0.35512 0.33804 -0.38184 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.25701 16 7 H 1S 0.00663 -0.02343 0.01120 -0.02262 0.00000 17 8 C 1S 0.00204 -0.00325 -0.00081 -0.01673 0.00000 18 1PX 0.00737 -0.01799 0.01237 -0.00225 0.00000 19 1PY -0.00990 0.01241 -0.01807 0.02830 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00570 21 9 H 1S 0.03307 -0.02033 0.01646 -0.02195 0.00000 22 10 H 1S -0.00269 0.05298 -0.04307 0.06706 0.00000 11 12 13 14 15 11 5 H 1S 0.86235 12 6 C 1S -0.02343 1.10538 13 1PX -0.01940 -0.05843 1.05614 14 1PY 0.01615 -0.02711 0.02555 0.97363 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 16 7 H 1S -0.01268 0.56171 -0.78255 -0.19524 0.00000 17 8 C 1S 0.03979 0.32469 0.16059 0.48158 0.00000 18 1PX -0.01129 -0.13286 0.05994 -0.20077 0.00000 19 1PY -0.05090 -0.49519 -0.21566 -0.54429 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96615 21 9 H 1S 0.00664 0.00424 -0.00699 -0.01849 0.00000 22 10 H 1S -0.01326 -0.01490 -0.00963 -0.00498 0.00000 16 17 18 19 20 16 7 H 1S 0.86234 17 8 C 1S -0.00908 1.12016 18 1PX 0.01718 0.01737 1.13914 19 1PY 0.01856 0.06058 -0.02431 1.04300 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02144 21 9 H 1S 0.08904 0.55319 0.78350 0.21528 0.00000 22 10 H 1S -0.02250 0.55664 -0.55022 0.59592 0.00000 21 22 21 9 H 1S 0.84848 22 10 H 1S -0.00070 0.85174 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.00000 1.03719 3 1PY 0.00000 0.00000 1.14493 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85174 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 H 1S 0.84848 7 4 C 1S 0.00000 1.10539 8 1PX 0.00000 0.00000 0.98964 9 1PY 0.00000 0.00000 0.00000 1.04010 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97857 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 H 1S 0.86235 12 6 C 1S 0.00000 1.10538 13 1PX 0.00000 0.00000 1.05614 14 1PY 0.00000 0.00000 0.00000 0.97363 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 H 1S 0.86234 17 8 C 1S 0.00000 1.12016 18 1PX 0.00000 0.00000 1.13914 19 1PY 0.00000 0.00000 0.00000 1.04300 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02144 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 0.84848 22 10 H 1S 0.00000 0.85174 Gross orbital populations: 1 1 1 C 1S 1.12018 2 1PX 1.03719 3 1PY 1.14493 4 1PZ 1.02143 5 2 H 1S 0.85174 6 3 H 1S 0.84848 7 4 C 1S 1.10539 8 1PX 0.98964 9 1PY 1.04010 10 1PZ 0.97857 11 5 H 1S 0.86235 12 6 C 1S 1.10538 13 1PX 1.05614 14 1PY 0.97363 15 1PZ 0.97856 16 7 H 1S 0.86234 17 8 C 1S 1.12016 18 1PX 1.13914 19 1PY 1.04300 20 1PZ 1.02144 21 9 H 1S 0.84848 22 10 H 1S 0.85174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323738 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851738 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848478 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113697 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862346 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113701 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.862344 0.000000 0.000000 0.000000 8 C 0.000000 4.323746 0.000000 0.000000 9 H 0.000000 0.000000 0.848476 0.000000 10 H 0.000000 0.000000 0.000000 0.851736 Mulliken charges: 1 1 C -0.323738 2 H 0.148262 3 H 0.151522 4 C -0.113697 5 H 0.137654 6 C -0.113701 7 H 0.137656 8 C -0.323746 9 H 0.151524 10 H 0.148264 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023953 4 C 0.023956 6 C 0.023955 8 C -0.023958 APT charges: 1 1 C -0.417540 2 H 0.198336 3 H 0.158498 4 C -0.088060 5 H 0.148763 6 C -0.088050 7 H 0.148766 8 C -0.417551 9 H 0.158498 10 H 0.198339 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060706 4 C 0.060703 6 C 0.060716 8 C -0.060714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0569 Y= -0.0448 Z= 0.0000 Tot= 0.0724 N-N= 7.070094868649D+01 E-N=-1.145169206680D+02 KE=-1.311511300180D+01 Symmetry A' KE=-1.164042385629D+01 Symmetry A" KE=-1.474689145503D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034452 -1.014452 2 O -0.940373 -0.918035 3 O -0.809670 -0.795594 4 O -0.676712 -0.666252 5 O -0.620603 -0.584009 6 O -0.550807 -0.482123 7 O -0.520893 -0.489638 8 O -0.456031 -0.443498 9 O -0.439384 -0.426611 10 O -0.437410 -0.402448 11 O -0.351682 -0.334896 12 V 0.011032 -0.246704 13 V 0.073958 -0.204910 14 V 0.161357 -0.165068 15 V 0.189895 -0.192032 16 V 0.213424 -0.227090 17 V 0.215573 -0.130176 18 V 0.215920 -0.165472 19 V 0.230052 -0.221623 20 V 0.232715 -0.178884 21 V 0.234039 -0.179224 22 V 0.244734 -0.191811 Total kinetic energy from orbitals=-1.311511300180D+01 Exact polarizability: 44.244 -6.684 47.438 0.000 0.000 6.698 Approx polarizability: 31.801 -0.124 31.857 0.000 0.000 4.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -83.0986 -2.2905 -0.0801 -0.0015 0.0175 1.9761 Low frequencies --- 6.1747 283.3397 479.2234 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.5962172 1.6210822 6.0238224 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 -- -83.0964 283.3396 479.2234 Red. masses -- 1.5045 2.5507 1.1349 Frc consts -- 0.0061 0.1207 0.1536 IR Inten -- 0.0000 0.5855 7.9514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 -0.09 0.23 0.00 0.00 0.00 0.04 2 1 0.00 0.00 -0.11 0.13 0.40 0.00 0.00 0.00 0.54 3 1 0.00 0.00 0.46 -0.32 0.37 0.00 0.00 0.00 -0.39 4 6 0.00 0.00 -0.13 -0.08 -0.06 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 -0.50 0.05 -0.11 0.00 0.00 0.00 0.22 6 6 0.00 0.00 0.13 -0.08 -0.06 0.00 0.00 0.00 -0.07 7 1 0.00 0.00 0.50 -0.09 0.07 0.00 0.00 0.00 0.22 8 6 0.00 0.00 -0.08 0.20 -0.14 0.00 0.00 0.00 0.04 9 1 0.00 0.00 -0.46 0.29 -0.40 0.00 0.00 0.00 -0.39 10 1 0.00 0.00 0.11 0.42 0.04 0.00 0.00 0.00 0.54 4 5 6 A' A" A' Frequencies -- 559.2051 680.7147 910.5537 Red. masses -- 2.3531 1.3047 1.5080 Frc consts -- 0.4335 0.3562 0.7366 IR Inten -- 0.1812 0.0000 4.4448 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 0.00 0.00 0.00 0.01 -0.06 0.11 0.00 2 1 -0.23 -0.28 0.00 0.00 0.00 0.56 -0.50 -0.25 0.00 3 1 0.45 -0.26 0.00 0.00 0.00 -0.40 0.35 -0.19 0.00 4 6 0.07 0.22 0.00 0.00 0.00 -0.12 -0.04 0.07 0.00 5 1 0.13 0.16 0.00 0.00 0.00 -0.12 0.06 0.01 0.00 6 6 -0.23 -0.02 0.00 0.00 0.00 0.12 0.06 -0.06 0.00 7 1 -0.18 -0.09 0.00 0.00 0.00 0.12 0.02 0.06 0.00 8 6 0.01 -0.10 0.00 0.00 0.00 -0.01 0.09 -0.09 0.00 9 1 0.15 -0.49 0.00 0.00 0.00 0.40 -0.10 0.39 0.00 10 1 0.33 0.16 0.00 0.00 0.00 -0.56 -0.36 -0.43 0.00 7 8 9 A" A" A" Frequencies -- 937.5278 985.4403 1042.0071 Red. masses -- 1.1598 1.4441 1.3553 Frc consts -- 0.6006 0.8263 0.8670 IR Inten -- 40.5145 0.0000 0.0007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.12 2 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 -0.48 3 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 -0.50 4 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 -0.04 5 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 -0.02 6 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 0.04 7 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 0.02 8 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.12 9 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 0.51 10 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 0.48 10 11 12 A' A" A' Frequencies -- 1043.9069 1048.9454 1132.8338 Red. masses -- 1.5816 1.3259 1.7291 Frc consts -- 1.0155 0.8596 1.3073 IR Inten -- 28.3795 157.4761 0.2442 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.11 0.00 0.00 0.00 -0.12 0.07 0.03 0.00 2 1 0.45 0.23 0.00 0.00 0.00 0.47 0.02 -0.04 0.00 3 1 -0.36 0.18 0.00 0.00 0.00 0.51 0.31 -0.15 0.00 4 6 0.01 0.10 0.00 0.00 0.00 0.03 0.01 -0.17 0.00 5 1 -0.15 0.18 0.00 0.00 0.00 0.05 0.46 -0.37 0.00 6 6 -0.11 0.01 0.00 0.00 0.00 0.03 -0.16 0.05 0.00 7 1 -0.14 0.19 0.00 0.00 0.00 0.05 -0.26 0.53 0.00 8 6 0.10 -0.07 0.00 0.00 0.00 -0.12 0.04 0.06 0.00 9 1 -0.09 0.40 0.00 0.00 0.00 0.51 -0.07 0.34 0.00 10 1 -0.33 -0.38 0.00 0.00 0.00 0.47 -0.04 0.02 0.00 13 14 15 A' A' A' Frequencies -- 1268.6121 1299.4705 1330.9028 Red. masses -- 1.1187 1.2650 1.1003 Frc consts -- 1.0607 1.2585 1.1483 IR Inten -- 0.5127 0.0111 10.2124 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.00 -0.02 -0.05 0.00 -0.05 -0.01 0.00 2 1 0.08 0.06 0.00 -0.09 -0.07 0.00 0.38 0.30 0.00 3 1 0.24 -0.09 0.00 -0.31 0.14 0.00 0.38 -0.27 0.00 4 6 0.01 -0.04 0.00 -0.01 0.09 0.00 -0.04 0.01 0.00 5 1 -0.58 0.28 0.00 0.55 -0.22 0.00 0.17 -0.11 0.00 6 6 0.04 -0.02 0.00 0.09 -0.04 0.00 0.00 0.04 0.00 7 1 -0.14 0.63 0.00 -0.09 0.59 0.00 0.06 -0.19 0.00 8 6 -0.05 -0.03 0.00 -0.05 -0.01 0.00 0.02 0.04 0.00 9 1 0.03 -0.25 0.00 0.07 -0.34 0.00 0.17 -0.43 0.00 10 1 -0.08 -0.07 0.00 -0.09 -0.07 0.00 -0.39 -0.30 0.00 16 17 18 A' A' A' Frequencies -- 1351.5801 1774.6651 1778.2284 Red. masses -- 1.2904 9.0303 8.1764 Frc consts -- 1.3888 16.7566 15.2331 IR Inten -- 31.9663 0.2050 0.1430 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.00 -0.39 -0.01 0.00 0.36 0.02 0.00 2 1 -0.41 -0.34 0.00 -0.13 0.15 0.00 0.08 -0.18 0.00 3 1 -0.34 0.26 0.00 -0.08 -0.21 0.00 0.07 0.20 0.00 4 6 0.05 -0.07 0.00 0.48 -0.09 0.00 -0.41 -0.02 0.00 5 1 -0.13 0.04 0.00 0.19 0.12 0.00 0.15 -0.25 0.00 6 6 -0.06 0.07 0.00 0.01 0.45 0.00 0.12 0.43 0.00 7 1 0.01 -0.14 0.00 0.15 0.17 0.00 0.22 -0.19 0.00 8 6 0.04 0.06 0.00 -0.10 -0.35 0.00 -0.11 -0.38 0.00 9 1 0.17 -0.39 0.00 -0.21 -0.02 0.00 -0.22 -0.02 0.00 10 1 -0.42 -0.32 0.00 0.10 -0.15 0.00 0.17 -0.13 0.00 19 20 21 A' A' A' Frequencies -- 2719.7468 2722.3625 2744.8134 Red. masses -- 1.0798 1.0848 1.0820 Frc consts -- 4.7059 4.7370 4.8030 IR Inten -- 31.6732 1.2216 48.1500 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 2 1 -0.25 0.30 0.00 0.28 -0.33 0.00 -0.19 0.23 0.00 3 1 0.25 0.37 0.00 -0.26 -0.38 0.00 0.14 0.20 0.00 4 6 0.01 0.02 0.00 -0.02 -0.01 0.00 -0.02 -0.04 0.00 5 1 -0.18 -0.35 0.00 0.14 0.28 0.00 0.28 0.52 0.00 6 6 -0.03 -0.01 0.00 -0.02 -0.01 0.00 0.04 0.01 0.00 7 1 0.38 0.10 0.00 0.31 0.08 0.00 -0.57 -0.15 0.00 8 6 0.05 -0.01 0.00 0.05 -0.01 0.00 0.03 -0.01 0.00 9 1 -0.41 -0.15 0.00 -0.43 -0.17 0.00 -0.23 -0.09 0.00 10 1 -0.23 0.31 0.00 -0.26 0.35 0.00 -0.18 0.24 0.00 22 23 24 A' A' A' Frequencies -- 2754.3011 2782.7154 2789.2768 Red. masses -- 1.0849 1.0552 1.0544 Frc consts -- 4.8492 4.8143 4.8332 IR Inten -- 134.3999 142.0522 73.8152 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 2 1 -0.14 0.17 0.00 -0.30 0.41 0.00 0.30 -0.41 0.00 3 1 0.12 0.17 0.00 -0.25 -0.42 0.00 0.25 0.42 0.00 4 6 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.30 0.56 0.00 -0.02 -0.04 0.00 0.01 0.02 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.62 0.16 0.00 0.04 0.01 0.00 0.02 0.01 0.00 8 6 -0.03 0.01 0.00 -0.01 -0.04 0.00 -0.01 -0.04 0.00 9 1 0.19 0.08 0.00 0.47 0.15 0.00 0.47 0.15 0.00 10 1 0.14 -0.18 0.00 -0.33 0.38 0.00 -0.33 0.39 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.16789 307.74974 394.91763 X -0.61943 0.78505 0.00000 Y 0.78505 0.61943 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99364 0.28144 0.21932 Rotational constants (GHZ): 20.70420 5.86431 4.56992 1 imaginary frequencies ignored. Zero-point vibrational energy 205879.5 (Joules/Mol) 49.20639 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.66 689.49 804.57 979.40 1310.08 (Kelvin) 1348.89 1417.83 1499.21 1501.95 1509.20 1629.89 1825.25 1869.65 1914.87 1944.62 2553.34 2558.47 3913.10 3916.87 3949.17 3962.82 4003.70 4013.14 Zero-point correction= 0.078415 (Hartree/Particle) Thermal correction to Energy= 0.082532 Thermal correction to Enthalpy= 0.083476 Thermal correction to Gibbs Free Energy= 0.052311 Sum of electronic and zero-point Energies= 0.125330 Sum of electronic and thermal Energies= 0.129446 Sum of electronic and thermal Enthalpies= 0.130391 Sum of electronic and thermal Free Energies= 0.099225 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.790 14.153 65.594 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.012 8.191 3.835 Vibration 1 0.682 1.705 1.513 Vibration 2 0.836 1.296 0.712 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.868530D-24 -24.061215 -55.402996 Total V=0 0.101690D+13 12.007278 27.647780 Vib (Bot) 0.150937D-35 -35.821204 -82.481371 Vib (Bot) 1 0.677355D+00 -0.169184 -0.389560 Vib (Bot) 2 0.349228D+00 -0.456892 -1.052032 Vib (Bot) 3 0.278150D+00 -0.555721 -1.279596 Vib (V=0) 0.176722D+01 0.247290 0.569405 Vib (V=0) 1 0.134191D+01 0.127723 0.294093 Vib (V=0) 2 0.110989D+01 0.045278 0.104257 Vib (V=0) 3 0.107216D+01 0.030260 0.069675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368448D+05 4.566377 10.514471 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009748 0.000046352 0.000000000 2 1 0.000004979 0.000005864 0.000000000 3 1 0.000005289 0.000007979 0.000000000 4 6 -0.000030864 -0.000035321 0.000000000 5 1 0.000004948 -0.000003250 0.000000000 6 6 0.000030594 -0.000019444 0.000000000 7 1 0.000008309 0.000003269 0.000000000 8 6 -0.000035925 -0.000009422 0.000000000 9 1 0.000001460 -0.000004209 0.000000000 10 1 0.000001461 0.000008181 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046352 RMS 0.000015803 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063063 RMS 0.000013876 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00095 0.01859 0.02024 0.02610 0.02669 Eigenvalues --- 0.04663 0.04663 0.08556 0.08612 0.10521 Eigenvalues --- 0.10524 0.11166 0.11553 0.13746 0.16949 Eigenvalues --- 0.26849 0.26927 0.27686 0.27892 0.28078 Eigenvalues --- 0.28149 0.43038 0.77066 0.78356 Eigenvalue 1 is -9.48D-04 should be greater than 0.000000 Eigenvector: D6 D8 D5 D7 D3 1 0.51727 0.49950 0.49949 0.48172 0.02236 D11 D1 D12 D10 D2 1 0.02235 0.01124 0.01124 -0.00754 -0.00753 Angle between quadratic step and forces= 44.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.86D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R2 2.04229 -0.00001 0.00000 -0.00002 -0.00002 2.04228 R3 2.52341 -0.00006 0.00000 -0.00007 -0.00007 2.52334 R4 2.06847 0.00000 0.00000 0.00002 0.00002 2.06849 R5 2.77480 -0.00002 0.00000 -0.00004 -0.00004 2.77476 R6 2.06847 0.00001 0.00000 0.00002 0.00002 2.06849 R7 2.52329 0.00003 0.00000 0.00005 0.00005 2.52334 R8 2.04228 0.00000 0.00000 0.00000 0.00000 2.04228 R9 2.04156 0.00001 0.00000 0.00002 0.00002 2.04158 A1 1.97461 0.00001 0.00000 0.00008 0.00008 1.97469 A2 2.14755 -0.00001 0.00000 -0.00005 -0.00005 2.14751 A3 2.16103 0.00000 0.00000 -0.00003 -0.00003 2.16099 A4 2.10115 0.00000 0.00000 0.00000 0.00000 2.10116 A5 2.18681 -0.00001 0.00000 -0.00005 -0.00005 2.18676 A6 1.99522 0.00001 0.00000 0.00005 0.00005 1.99527 A7 1.99527 0.00000 0.00000 0.00000 0.00000 1.99527 A8 2.18680 -0.00001 0.00000 -0.00004 -0.00004 2.18676 A9 2.10112 0.00001 0.00000 0.00004 0.00004 2.10116 A10 2.16102 0.00000 0.00000 -0.00002 -0.00002 2.16099 A11 2.14757 0.00000 0.00000 -0.00006 -0.00006 2.14751 A12 1.97460 0.00001 0.00000 0.00008 0.00008 1.97469 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000295 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-5.710515D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0807 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3353 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0946 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4684 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0946 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3353 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0803 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1367 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0457 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.8176 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3873 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.295 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3177 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3207 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.2943 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3851 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.8172 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0465 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1364 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RPM6|ZDO|C4H6|EW515|26-Feb-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-4.2117782938,-0.4539077497,0.|H,-3.6337508751,-1 .3666284718,0.|H,-5.2785823976,-0.6268736262,0.|C,-3.6557323077,0.7601 467858,0.|H,-2.5667072984,0.8703656599,0.|C,-4.3920602959,2.0305414829 ,0.|H,-3.7551460919,2.9207474161,0.|C,-5.7218397566,2.1515015354,0.|H, -6.4021774011,1.3117927654,0.|H,-6.2265170219,3.1067259921,0.||Version =EM64W-G09RevD.01|State=1-A'|HF=0.0469142|RMSD=8.777e-010|RMSF=1.580e- 005|ZeroPoint=0.0784154|Thermal=0.0825323|Dipole=0.02464,0.0142902,0.| DipoleDeriv=-0.3678444,0.0172943,0.,0.0855724,-0.4828554,0.,0.,0.,-0.4 019193,0.1577327,-0.1156316,0.,-0.0462687,0.2640547,0.,0.,0.,0.1732217 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0019238,-0.00020807,0.,-0.00035188,0.00002769,0.,0.00040410,-0.0001806 5,0.,0.00014279,-0.00001791,0.,0.01494214,-0.00662486,0.,0.00005774,0. 00112524,0.,0.07892423,-0.18598934,0.,0.00360494,-0.02435395,0.,-0.098 02446,0.21580012,0.,0.,-0.00034546,0.,0.,-0.00065739,0.,0.,0.00040644, 0.,0.,0.00933456,0.,0.,-0.00045146,0.,0.,0.00610015,0.,0.,-0.00367296, 0.,0.,-0.04146843,0.,0.,0.00863106,0.,0.,0.02212311||-0.00000975,-0.00 004635,0.,-0.00000498,-0.00000586,0.,-0.00000529,-0.00000798,0.,0.0000 3086,0.00003532,0.,-0.00000495,0.00000325,0.,-0.00003059,0.00001944,0. ,-0.00000831,-0.00000327,0.,0.00003592,0.00000942,0.,-0.00000146,0.000 00421,0.,-0.00000146,-0.00000818,0.|||@ FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 20:56:48 2018.