Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5528. 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 20-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\exercise 1\diene\jmol. 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 -0.71946 0.54325 0.15224 H -1.0854 1.47015 0.60311 C 0.71947 0.54325 -0.15224 H 1.08543 1.47015 -0.60309 C -1.53838 -0.47785 -0.10222 H -2.59579 -0.45803 0.11722 H -1.21316 -1.40447 -0.55439 C 1.53837 -0.47786 0.10222 H 1.21313 -1.40448 0.55438 H 2.59579 -0.45805 -0.1172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 estimate D2E/DX2 ! ! R2 R(1,3) 1.4708 estimate D2E/DX2 ! ! R3 R(1,5) 1.3334 estimate D2E/DX2 ! ! R4 R(3,4) 1.0938 estimate D2E/DX2 ! ! R5 R(3,8) 1.3334 estimate D2E/DX2 ! ! R6 R(5,6) 1.0801 estimate D2E/DX2 ! ! R7 R(5,7) 1.0811 estimate D2E/DX2 ! ! R8 R(8,9) 1.0811 estimate D2E/DX2 ! ! R9 R(8,10) 1.0801 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.3718 estimate D2E/DX2 ! ! A2 A(2,1,5) 121.4751 estimate D2E/DX2 ! ! A3 A(3,1,5) 124.1486 estimate D2E/DX2 ! ! A4 A(1,3,4) 114.3728 estimate D2E/DX2 ! ! A5 A(1,3,8) 124.1476 estimate D2E/DX2 ! ! A6 A(4,3,8) 121.4749 estimate D2E/DX2 ! ! A7 A(1,5,6) 123.2584 estimate D2E/DX2 ! ! A8 A(1,5,7) 123.4625 estimate D2E/DX2 ! ! A9 A(6,5,7) 113.2778 estimate D2E/DX2 ! ! A10 A(3,8,9) 123.4622 estimate D2E/DX2 ! ! A11 A(3,8,10) 123.2586 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.2779 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -43.0234 estimate D2E/DX2 ! ! D2 D(2,1,3,8) 136.2027 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 136.2035 estimate D2E/DX2 ! ! D4 D(5,1,3,8) -44.5704 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -0.1009 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 179.4511 estimate D2E/DX2 ! ! D7 D(3,1,5,6) -179.2752 estimate D2E/DX2 ! ! D8 D(3,1,5,7) 0.2767 estimate D2E/DX2 ! ! D9 D(1,3,8,9) 0.277 estimate D2E/DX2 ! ! D10 D(1,3,8,10) -179.2747 estimate D2E/DX2 ! ! D11 D(4,3,8,9) 179.4505 estimate D2E/DX2 ! ! D12 D(4,3,8,10) -0.1012 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 -0.719457 0.543250 0.152239 2 1 0 -1.085397 1.470146 0.603106 3 6 0 0.719465 0.543252 -0.152242 4 1 0 1.085425 1.470148 -0.603093 5 6 0 -1.538382 -0.477852 -0.102218 6 1 0 -2.595790 -0.458031 0.117216 7 1 0 -1.213156 -1.404472 -0.554391 8 6 0 1.538374 -0.477860 0.102218 9 1 0 1.213127 -1.404477 0.554384 10 1 0 2.595785 -0.458054 -0.117201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093768 0.000000 3 C 1.470784 2.164997 0.000000 4 H 2.165009 2.483422 1.093769 0.000000 5 C 1.333430 2.120701 2.478513 3.306046 0.000000 6 H 2.127067 2.497047 3.473628 4.217590 1.080118 7 H 2.129950 3.101540 2.773153 3.680936 1.081137 8 C 2.478501 3.306023 1.333428 2.120698 3.083540 9 H 2.773129 3.680903 2.129946 3.101537 2.976670 10 H 3.473620 4.217570 2.127068 2.497047 4.134242 6 7 8 9 10 6 H 0.000000 7 H 1.805127 0.000000 8 C 4.134239 2.976686 0.000000 9 H 3.949016 2.667627 1.081138 0.000000 10 H 5.196865 3.949035 1.080118 1.805128 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719457 0.543250 0.152239 2 1 0 -1.085397 1.470146 0.603106 3 6 0 0.719465 0.543252 -0.152242 4 1 0 1.085425 1.470148 -0.603093 5 6 0 -1.538382 -0.477852 -0.102218 6 1 0 -2.595790 -0.458031 0.117216 7 1 0 -1.213156 -1.404472 -0.554391 8 6 0 1.538374 -0.477860 0.102218 9 1 0 1.213127 -1.404477 0.554384 10 1 0 2.595785 -0.458054 -0.117201 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5137604 5.5947021 4.6172112 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.359576199117 1.026593877071 0.287689827772 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 -2.051102380003 2.778173549770 1.139704980128 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 1.359592307468 1.026597345759 -0.287695874895 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 2.051156683240 2.778176860390 -1.139680791633 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -2.907120393017 -0.903009079807 -0.193164214824 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -4.905331919459 -0.865552589759 0.221505949420 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 H7 Shell 7 S 6 bf 16 - 16 -2.292532521846 -2.654067179301 -1.047647349509 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 2.907105824694 -0.903024862103 0.193163836879 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 2.292477869029 -2.654077151936 1.047633743481 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 4.905323028872 -0.865597174685 -0.221477981473 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.6105855670 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.464522442663E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0035 ********************************************************************** 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 -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47184 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01943 0.06360 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.50839 0.32406 -0.28404 -0.30965 -0.00227 2 1PX 0.05421 -0.22630 -0.23243 0.14597 -0.29117 3 1PY -0.08924 -0.10313 -0.23132 -0.13395 0.30507 4 1PZ -0.03970 -0.01370 -0.01213 -0.12953 0.11788 5 2 H 1S 0.18136 0.13800 -0.19874 -0.27754 0.26568 6 3 C 1S 0.50840 -0.32405 -0.28404 0.30965 -0.00227 7 1PX -0.05420 -0.22630 0.23243 0.14598 0.29117 8 1PY -0.08925 0.10313 -0.23132 0.13395 0.30507 9 1PZ 0.03970 -0.01370 0.01213 -0.12953 -0.11788 10 4 H 1S 0.18136 -0.13800 -0.19873 0.27755 0.26568 11 5 C 1S 0.36781 0.47758 0.37312 0.22776 0.04132 12 1PX 0.11686 0.02857 -0.10602 -0.12951 -0.34816 13 1PY 0.10338 0.09706 -0.13105 -0.29624 0.14091 14 1PZ 0.02203 0.02764 -0.01883 -0.11762 0.09462 15 6 H 1S 0.12215 0.21094 0.22886 0.17465 0.25330 16 7 H 1S 0.14536 0.17416 0.22756 0.26517 -0.14754 17 8 C 1S 0.36782 -0.47758 0.37312 -0.22776 0.04132 18 1PX -0.11686 0.02856 0.10601 -0.12951 0.34817 19 1PY 0.10338 -0.09706 -0.13105 0.29624 0.14090 20 1PZ -0.02203 0.02764 0.01883 -0.11762 -0.09462 21 9 H 1S 0.14536 -0.17415 0.22756 -0.26517 -0.14754 22 10 H 1S 0.12216 -0.21093 0.22886 -0.17465 0.25330 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47184 -0.43499 -0.41333 1 1 C 1S 0.00866 0.05359 0.08176 -0.05077 -0.02544 2 1PX -0.31054 -0.04401 0.06033 -0.40072 0.08554 3 1PY -0.30629 -0.24134 0.20674 0.14846 -0.32678 4 1PZ -0.00018 -0.24778 0.25007 0.11116 0.38976 5 2 H 1S -0.11288 -0.17837 0.25739 0.23391 -0.14544 6 3 C 1S 0.00865 -0.05359 -0.08177 -0.05076 0.02544 7 1PX 0.31053 -0.04403 0.06033 0.40072 0.08551 8 1PY -0.30628 0.24137 -0.20674 0.14847 0.32677 9 1PZ 0.00016 -0.24778 0.25007 -0.11113 0.38978 10 4 H 1S -0.11286 0.17838 -0.25739 0.23391 0.14543 11 5 C 1S -0.01895 0.01253 -0.01538 0.00805 0.04584 12 1PX 0.15641 0.44844 0.19216 0.31087 0.14287 13 1PY 0.40272 0.07140 -0.38443 -0.11574 -0.06706 14 1PZ 0.16564 -0.15123 -0.08607 -0.12732 0.42740 15 6 H 1S -0.09523 -0.32548 -0.17136 -0.27260 -0.01835 16 7 H 1S -0.27100 0.09252 0.31053 0.21706 -0.04654 17 8 C 1S -0.01895 -0.01253 0.01538 0.00804 -0.04584 18 1PX -0.15637 0.44845 0.19217 -0.31087 0.14288 19 1PY 0.40271 -0.07144 0.38443 -0.11573 0.06706 20 1PZ -0.16565 -0.15121 -0.08606 0.12734 0.42740 21 9 H 1S -0.27100 -0.09250 -0.31053 0.21706 0.04652 22 10 H 1S -0.09520 0.32549 0.17136 -0.27259 0.01836 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01943 0.06360 0.15998 0.19574 1 1 C 1S 0.00548 0.00902 -0.00689 0.27190 -0.03600 2 1PX 0.07223 -0.08607 -0.09144 0.57613 -0.04524 3 1PY -0.11064 0.16870 0.21616 -0.02104 -0.35061 4 1PZ 0.41746 -0.41345 -0.49319 -0.12135 -0.20123 5 2 H 1S 0.06055 0.04696 -0.06009 0.05918 0.39829 6 3 C 1S 0.00548 -0.00902 -0.00689 -0.27190 -0.03601 7 1PX -0.07223 -0.08606 0.09144 0.57614 0.04522 8 1PY -0.11064 -0.16869 0.21615 0.02103 -0.35062 9 1PZ -0.41746 -0.41345 0.49320 -0.12134 0.20123 10 4 H 1S 0.06055 -0.04696 -0.06009 -0.05917 0.39831 11 5 C 1S -0.02269 -0.02398 0.03302 -0.00371 -0.08192 12 1PX 0.07056 0.07670 0.10635 0.13602 -0.01764 13 1PY -0.23476 -0.23120 -0.13209 -0.00093 -0.29746 14 1PZ 0.49374 0.48056 0.40995 -0.03068 -0.09041 15 6 H 1S 0.01037 0.00734 -0.01033 0.21662 0.08777 16 7 H 1S 0.00857 -0.00158 0.00259 -0.09532 -0.25140 17 8 C 1S -0.02269 0.02398 0.03302 0.00370 -0.08191 18 1PX -0.07056 0.07670 -0.10634 0.13603 0.01762 19 1PY -0.23476 0.23120 -0.13208 0.00092 -0.29746 20 1PZ -0.49374 0.48056 -0.40995 -0.03068 0.09041 21 9 H 1S 0.00857 0.00158 0.00259 0.09532 -0.25142 22 10 H 1S 0.01038 -0.00734 -0.01033 -0.21662 0.08778 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.24521 0.39086 0.26634 0.04283 -0.23184 2 1PX -0.04802 -0.15178 -0.17597 0.22241 0.20500 3 1PY -0.29873 -0.22524 -0.14657 -0.12028 0.03924 4 1PZ -0.07866 -0.03272 -0.04455 -0.08821 -0.00859 5 2 H 1S 0.43705 -0.15051 -0.10872 0.14941 0.18340 6 3 C 1S 0.24519 -0.39082 0.26640 -0.04282 -0.23185 7 1PX -0.04803 -0.15176 0.17599 0.22243 -0.20497 8 1PY 0.29873 0.22523 -0.14658 0.12027 0.03925 9 1PZ -0.07866 -0.03272 0.04455 -0.08821 0.00858 10 4 H 1S -0.43702 0.15049 -0.10876 -0.14942 0.18339 11 5 C 1S 0.07951 -0.19043 -0.09229 0.17745 0.40740 12 1PX 0.07984 -0.22670 -0.44250 -0.37062 -0.11925 13 1PY -0.18250 -0.36094 -0.12671 0.07863 0.09181 14 1PZ -0.10778 -0.11593 0.04471 0.10390 0.05645 15 6 H 1S 0.04513 -0.02367 -0.34985 -0.45969 -0.39278 16 7 H 1S -0.30249 -0.13355 0.13414 0.08339 -0.15140 17 8 C 1S -0.07950 0.19042 -0.09231 -0.17749 0.40739 18 1PX 0.07982 -0.22664 0.44253 -0.37064 0.11921 19 1PY 0.18249 0.36094 -0.12675 -0.07863 0.09180 20 1PZ -0.10777 -0.11594 -0.04470 0.10389 -0.05644 21 9 H 1S 0.30247 0.13358 0.13414 -0.08336 -0.15141 22 10 H 1S -0.04511 0.02364 -0.34985 0.45973 -0.39273 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.17922 -0.01338 2 1PX 0.11241 -0.02091 3 1PY -0.15711 -0.28339 4 1PZ -0.10935 -0.08053 5 2 H 1S 0.27963 0.20743 6 3 C 1S -0.17921 0.01338 7 1PX -0.11242 -0.02091 8 1PY -0.15712 0.28339 9 1PZ 0.10935 -0.08053 10 4 H 1S 0.27964 -0.20742 11 5 C 1S -0.20140 -0.37800 12 1PX -0.07843 -0.06680 13 1PY 0.30196 0.14906 14 1PZ 0.14614 0.06871 15 6 H 1S 0.02441 0.16868 16 7 H 1S 0.42492 0.40845 17 8 C 1S -0.20140 0.37799 18 1PX 0.07845 -0.06680 19 1PY 0.30196 -0.14905 20 1PZ -0.14614 0.06871 21 9 H 1S 0.42492 -0.40844 22 10 H 1S 0.02441 -0.16868 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX -0.01170 0.97876 3 1PY 0.05837 -0.02667 1.03798 4 1PZ 0.02512 -0.00894 0.03114 0.99012 5 2 H 1S 0.56274 -0.27289 0.68034 0.32752 0.85877 6 3 C 1S 0.26147 0.46085 -0.02298 -0.10657 -0.02064 7 1PX -0.46085 -0.63711 0.02241 0.18302 0.02968 8 1PY -0.02298 -0.02241 0.09256 0.01956 0.01341 9 1PZ 0.10657 0.18301 -0.01956 0.18113 0.01622 10 4 H 1S -0.02064 -0.02969 0.01341 -0.01622 -0.00240 11 5 C 1S 0.32541 -0.30037 -0.39593 -0.09592 -0.00798 12 1PX 0.32348 -0.11398 -0.40494 0.05719 -0.00465 13 1PY 0.38964 -0.39576 -0.19121 -0.39954 -0.02167 14 1PZ 0.09260 0.05572 -0.40214 0.79967 -0.01317 15 6 H 1S -0.01424 -0.00119 0.00992 0.00282 -0.02233 16 7 H 1S 0.00428 0.01144 0.01451 0.00338 0.08890 17 8 C 1S -0.00453 -0.01081 0.00786 0.00458 0.03270 18 1PX 0.01840 0.02878 0.00177 -0.02115 -0.04103 19 1PY 0.00050 -0.00663 -0.01070 0.01217 0.00361 20 1PZ -0.01514 0.00265 -0.03008 -0.01011 -0.07033 21 9 H 1S -0.01915 -0.02848 0.00012 0.00392 0.00638 22 10 H 1S 0.05261 0.07809 -0.00600 -0.01769 -0.01135 6 7 8 9 10 6 3 C 1S 1.10586 7 1PX 0.01170 0.97876 8 1PY 0.05837 0.02667 1.03798 9 1PZ -0.02512 -0.00894 -0.03114 0.99012 10 4 H 1S 0.56275 0.27290 0.68034 -0.32751 0.85877 11 5 C 1S -0.00453 0.01082 0.00786 -0.00458 0.03270 12 1PX -0.01840 0.02879 -0.00177 -0.02115 0.04104 13 1PY 0.00050 0.00663 -0.01070 -0.01217 0.00361 14 1PZ 0.01514 0.00265 0.03008 -0.01011 0.07033 15 6 H 1S 0.05261 -0.07809 -0.00600 0.01769 -0.01135 16 7 H 1S -0.01915 0.02848 0.00013 -0.00392 0.00638 17 8 C 1S 0.32541 0.30037 -0.39594 0.09592 -0.00798 18 1PX -0.32348 -0.11397 0.40493 0.05719 0.00465 19 1PY 0.38964 0.39576 -0.19123 0.39953 -0.02167 20 1PZ -0.09260 0.05572 0.40213 0.79968 0.01317 21 9 H 1S 0.00429 -0.01144 0.01451 -0.00338 0.08890 22 10 H 1S -0.01424 0.00119 0.00992 -0.00282 -0.02232 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX -0.03933 1.09645 13 1PY -0.05134 -0.04587 1.06593 14 1PZ -0.00989 -0.02896 0.02952 1.04955 15 6 H 1S 0.55679 -0.79037 0.04339 0.17565 0.85116 16 7 H 1S 0.55356 0.27014 -0.68631 -0.34064 -0.00047 17 8 C 1S -0.01061 -0.01277 0.01819 -0.03163 0.00386 18 1PX 0.01277 0.00768 0.00471 -0.00011 -0.00206 19 1PY 0.01819 -0.00472 0.04767 -0.09508 -0.00700 20 1PZ 0.03163 -0.00011 0.09508 -0.13937 -0.01000 21 9 H 1S 0.00229 0.00958 -0.00111 0.00728 -0.00279 22 10 H 1S 0.00386 0.00206 -0.00700 0.01000 0.00861 16 17 18 19 20 16 7 H 1S 0.84622 17 8 C 1S 0.00229 1.11920 18 1PX -0.00958 0.03933 1.09645 19 1PY -0.00111 -0.05134 0.04587 1.06593 20 1PZ -0.00728 0.00989 -0.02896 -0.02952 1.04955 21 9 H 1S 0.01503 0.55356 -0.27016 -0.68631 0.34063 22 10 H 1S -0.00279 0.55679 0.79038 0.04338 -0.17564 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00047 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.97876 3 1PY 0.00000 0.00000 1.03798 4 1PZ 0.00000 0.00000 0.00000 0.99012 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 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 C 1S 1.10586 7 1PX 0.00000 0.97876 8 1PY 0.00000 0.00000 1.03798 9 1PZ 0.00000 0.00000 0.00000 0.99012 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 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 C 1S 1.11920 12 1PX 0.00000 1.09645 13 1PY 0.00000 0.00000 1.06593 14 1PZ 0.00000 0.00000 0.00000 1.04955 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 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 0.84622 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09645 19 1PY 0.00000 0.00000 0.00000 1.06593 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04955 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84622 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.97876 3 1PY 1.03798 4 1PZ 0.99012 5 2 H 1S 0.85877 6 3 C 1S 1.10586 7 1PX 0.97876 8 1PY 1.03798 9 1PZ 0.99012 10 4 H 1S 0.85877 11 5 C 1S 1.11920 12 1PX 1.09645 13 1PY 1.06593 14 1PZ 1.04955 15 6 H 1S 0.85116 16 7 H 1S 0.84622 17 8 C 1S 1.11920 18 1PX 1.09645 19 1PY 1.06593 20 1PZ 1.04955 21 9 H 1S 0.84622 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112718 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858774 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112719 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858773 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331125 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851162 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846222 0.000000 0.000000 0.000000 8 C 0.000000 4.331125 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.851162 Mulliken charges: 1 1 C -0.112718 2 H 0.141226 3 C -0.112719 4 H 0.141227 5 C -0.331125 6 H 0.148838 7 H 0.153778 8 C -0.331125 9 H 0.153779 10 H 0.148838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028509 3 C 0.028509 5 C -0.028509 8 C -0.028509 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061058556701D+01 E-N=-1.143416230904D+02 KE=-1.311230519245D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034306 -1.013617 2 O -0.942007 -0.919936 3 O -0.802821 -0.789242 4 O -0.683118 -0.673575 5 O -0.614228 -0.577713 6 O -0.544818 -0.475386 7 O -0.536708 -0.498298 8 O -0.471843 -0.460855 9 O -0.434987 -0.423350 10 O -0.413335 -0.383753 11 O -0.358998 -0.340427 12 V 0.019435 -0.241453 13 V 0.063598 -0.213468 14 V 0.159981 -0.164500 15 V 0.195743 -0.190146 16 V 0.210840 -0.215677 17 V 0.214465 -0.145236 18 V 0.217529 -0.160813 19 V 0.232869 -0.178395 20 V 0.233338 -0.205551 21 V 0.235897 -0.192302 22 V 0.242625 -0.195009 Total kinetic energy from orbitals=-1.311230519245D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000000625 0.000001422 -0.000001356 2 1 -0.000001013 -0.000000571 0.000000746 3 6 -0.000000370 0.000000827 0.000001204 4 1 -0.000000446 -0.000000703 -0.000000866 5 6 0.000000123 0.000000283 0.000000311 6 1 0.000000226 0.000000598 -0.000000119 7 1 0.000000263 -0.000000168 0.000000173 8 6 0.000001813 -0.000001997 0.000000324 9 1 0.000000117 -0.000000301 -0.000000449 10 1 -0.000000087 0.000000610 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001997 RMS 0.000000789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002406 RMS 0.000000805 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01152 0.02121 0.02121 0.02969 0.02969 Eigenvalues --- 0.02970 0.02970 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34381 0.34381 0.35647 0.35857 0.35857 Eigenvalues --- 0.35980 0.35980 0.58703 0.58703 RFO step: Lambda= 0.00000000D+00 EMin= 1.15242079D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R2 2.77938 0.00000 0.00000 0.00000 0.00000 2.77938 R3 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R4 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R5 2.51981 0.00000 0.00000 0.00000 0.00000 2.51982 R6 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R7 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R8 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R9 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 A1 1.99616 0.00000 0.00000 0.00001 0.00001 1.99617 A2 2.12014 0.00000 0.00000 -0.00001 -0.00001 2.12013 A3 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A4 1.99618 0.00000 0.00000 -0.00001 -0.00001 1.99618 A5 2.16678 0.00000 0.00000 0.00001 0.00001 2.16679 A6 2.12014 0.00000 0.00000 0.00000 0.00000 2.12013 A7 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A8 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A9 1.97707 0.00000 0.00000 0.00000 0.00000 1.97707 A10 2.15482 0.00000 0.00000 0.00000 0.00000 2.15483 A11 2.15127 0.00000 0.00000 -0.00001 -0.00001 2.15126 A12 1.97707 0.00000 0.00000 0.00000 0.00000 1.97707 D1 -0.75090 0.00000 0.00000 -0.00003 -0.00003 -0.75093 D2 2.37719 0.00000 0.00000 0.00000 0.00000 2.37718 D3 2.37720 0.00000 0.00000 -0.00002 -0.00002 2.37718 D4 -0.77790 0.00000 0.00000 0.00001 0.00001 -0.77789 D5 -0.00176 0.00000 0.00000 0.00002 0.00002 -0.00174 D6 3.13201 0.00000 0.00000 0.00001 0.00001 3.13203 D7 -3.12894 0.00000 0.00000 0.00000 0.00000 -3.12894 D8 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D9 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D10 -3.12893 0.00000 0.00000 -0.00001 -0.00001 -3.12894 D11 3.13200 0.00000 0.00000 0.00003 0.00003 3.13203 D12 -0.00177 0.00000 0.00000 0.00002 0.00002 -0.00174 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-7.314266D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0938 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0811 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3718 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4751 -DE/DX = 0.0 ! ! A3 A(3,1,5) 124.1486 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3728 -DE/DX = 0.0 ! ! A5 A(1,3,8) 124.1476 -DE/DX = 0.0 ! ! A6 A(4,3,8) 121.4749 -DE/DX = 0.0 ! ! A7 A(1,5,6) 123.2584 -DE/DX = 0.0 ! ! A8 A(1,5,7) 123.4625 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2778 -DE/DX = 0.0 ! ! A10 A(3,8,9) 123.4622 -DE/DX = 0.0 ! ! A11 A(3,8,10) 123.2586 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2779 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -43.0234 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 136.2027 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 136.2035 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) -44.5704 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.1009 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 179.4511 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -179.2752 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) 0.2767 -DE/DX = 0.0 ! ! D9 D(1,3,8,9) 0.277 -DE/DX = 0.0 ! ! D10 D(1,3,8,10) -179.2747 -DE/DX = 0.0 ! ! D11 D(4,3,8,9) 179.4505 -DE/DX = 0.0 ! ! D12 D(4,3,8,10) -0.1012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719457 0.543250 0.152239 2 1 0 -1.085397 1.470146 0.603106 3 6 0 0.719465 0.543252 -0.152242 4 1 0 1.085425 1.470148 -0.603093 5 6 0 -1.538382 -0.477852 -0.102218 6 1 0 -2.595790 -0.458031 0.117216 7 1 0 -1.213156 -1.404472 -0.554391 8 6 0 1.538374 -0.477860 0.102218 9 1 0 1.213127 -1.404477 0.554384 10 1 0 2.595785 -0.458054 -0.117201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093768 0.000000 3 C 1.470784 2.164997 0.000000 4 H 2.165009 2.483422 1.093769 0.000000 5 C 1.333430 2.120701 2.478513 3.306046 0.000000 6 H 2.127067 2.497047 3.473628 4.217590 1.080118 7 H 2.129950 3.101540 2.773153 3.680936 1.081137 8 C 2.478501 3.306023 1.333428 2.120698 3.083540 9 H 2.773129 3.680903 2.129946 3.101537 2.976670 10 H 3.473620 4.217570 2.127068 2.497047 4.134242 6 7 8 9 10 6 H 0.000000 7 H 1.805127 0.000000 8 C 4.134239 2.976686 0.000000 9 H 3.949016 2.667627 1.081138 0.000000 10 H 5.196865 3.949035 1.080118 1.805128 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719457 0.543250 0.152239 2 1 0 -1.085397 1.470146 0.603106 3 6 0 0.719465 0.543252 -0.152242 4 1 0 1.085425 1.470148 -0.603093 5 6 0 -1.538382 -0.477852 -0.102218 6 1 0 -2.595790 -0.458031 0.117216 7 1 0 -1.213156 -1.404472 -0.554391 8 6 0 1.538374 -0.477860 0.102218 9 1 0 1.213127 -1.404477 0.554384 10 1 0 2.595785 -0.458054 -0.117201 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5137604 5.5947021 4.6172112 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RPM6|ZDO|C4H6|CD2413|20-Feb-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-0.719457,0.54325,0.152239|H,-1.0853 97,1.470146,0.603106|C,0.719465,0.543252,-0.152242|H,1.085425,1.470148 ,-0.603093|C,-1.538382,-0.477852,-0.102218|H,-2.59579,-0.458031,0.1172 16|H,-1.213156,-1.404472,-0.554391|C,1.538374,-0.47786,0.102218|H,1.21 3127,-1.404477,0.554384|H,2.595785,-0.458054,-0.117201||Version=EM64W- G09RevD.01|State=1-A|HF=0.0464522|RMSD=5.040e-009|RMSF=7.892e-007|Dipo le=0.0000022,0.0561454,0.0000066|PG=C01 [X(C4H6)]||@ THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) 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 20 23:32:00 2017. 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\exercise 1\diene\jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.719457,0.54325,0.152239 H,0,-1.085397,1.470146,0.603106 C,0,0.719465,0.543252,-0.152242 H,0,1.085425,1.470148,-0.603093 C,0,-1.538382,-0.477852,-0.102218 H,0,-2.59579,-0.458031,0.117216 H,0,-1.213156,-1.404472,-0.554391 C,0,1.538374,-0.47786,0.102218 H,0,1.213127,-1.404477,0.554384 H,0,2.595785,-0.458054,-0.117201 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4708 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.3334 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0811 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0811 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3718 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.4751 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 124.1486 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.3728 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 124.1476 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 121.4749 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 123.2584 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 123.4625 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.2778 calculate D2E/DX2 analytically ! ! A10 A(3,8,9) 123.4622 calculate D2E/DX2 analytically ! ! A11 A(3,8,10) 123.2586 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2779 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -43.0234 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 136.2027 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 136.2035 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) -44.5704 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -0.1009 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 179.4511 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) -179.2752 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) 0.2767 calculate D2E/DX2 analytically ! ! D9 D(1,3,8,9) 0.277 calculate D2E/DX2 analytically ! ! D10 D(1,3,8,10) -179.2747 calculate D2E/DX2 analytically ! ! D11 D(4,3,8,9) 179.4505 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,10) -0.1012 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 -0.719457 0.543250 0.152239 2 1 0 -1.085397 1.470146 0.603106 3 6 0 0.719465 0.543252 -0.152242 4 1 0 1.085425 1.470148 -0.603093 5 6 0 -1.538382 -0.477852 -0.102218 6 1 0 -2.595790 -0.458031 0.117216 7 1 0 -1.213156 -1.404472 -0.554391 8 6 0 1.538374 -0.477860 0.102218 9 1 0 1.213127 -1.404477 0.554384 10 1 0 2.595785 -0.458054 -0.117201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093768 0.000000 3 C 1.470784 2.164997 0.000000 4 H 2.165009 2.483422 1.093769 0.000000 5 C 1.333430 2.120701 2.478513 3.306046 0.000000 6 H 2.127067 2.497047 3.473628 4.217590 1.080118 7 H 2.129950 3.101540 2.773153 3.680936 1.081137 8 C 2.478501 3.306023 1.333428 2.120698 3.083540 9 H 2.773129 3.680903 2.129946 3.101537 2.976670 10 H 3.473620 4.217570 2.127068 2.497047 4.134242 6 7 8 9 10 6 H 0.000000 7 H 1.805127 0.000000 8 C 4.134239 2.976686 0.000000 9 H 3.949016 2.667627 1.081138 0.000000 10 H 5.196865 3.949035 1.080118 1.805128 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719457 0.543250 0.152239 2 1 0 -1.085397 1.470146 0.603106 3 6 0 0.719465 0.543252 -0.152242 4 1 0 1.085425 1.470148 -0.603093 5 6 0 -1.538382 -0.477852 -0.102218 6 1 0 -2.595790 -0.458031 0.117216 7 1 0 -1.213156 -1.404472 -0.554391 8 6 0 1.538374 -0.477860 0.102218 9 1 0 1.213127 -1.404477 0.554384 10 1 0 2.595785 -0.458054 -0.117201 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5137604 5.5947021 4.6172112 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.359576199117 1.026593877071 0.287689827772 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 -2.051102380003 2.778173549770 1.139704980128 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 1.359592307468 1.026597345759 -0.287695874895 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 2.051156683240 2.778176860390 -1.139680791633 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -2.907120393017 -0.903009079807 -0.193164214824 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -4.905331919459 -0.865552589759 0.221505949420 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 H7 Shell 7 S 6 bf 16 - 16 -2.292532521846 -2.654067179301 -1.047647349509 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 2.907105824694 -0.903024862103 0.193163836879 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 2.292477869029 -2.654077151936 1.047633743481 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 4.905323028872 -0.865597174685 -0.221477981473 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.6105855670 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\exercise 1\diene\jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.464522442664E-01 A.U. after 2 cycles NFock= 1 Conv=0.58D-09 -V/T= 1.0035 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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 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 -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47184 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01943 0.06360 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.50839 0.32406 -0.28404 -0.30965 -0.00227 2 1PX 0.05421 -0.22630 -0.23243 0.14597 -0.29117 3 1PY -0.08924 -0.10313 -0.23132 -0.13395 0.30507 4 1PZ -0.03970 -0.01370 -0.01213 -0.12953 0.11788 5 2 H 1S 0.18136 0.13800 -0.19874 -0.27754 0.26568 6 3 C 1S 0.50840 -0.32405 -0.28404 0.30965 -0.00227 7 1PX -0.05420 -0.22630 0.23243 0.14598 0.29117 8 1PY -0.08925 0.10313 -0.23132 0.13395 0.30507 9 1PZ 0.03970 -0.01370 0.01213 -0.12953 -0.11788 10 4 H 1S 0.18136 -0.13800 -0.19873 0.27755 0.26568 11 5 C 1S 0.36781 0.47758 0.37312 0.22776 0.04132 12 1PX 0.11686 0.02857 -0.10602 -0.12951 -0.34816 13 1PY 0.10338 0.09706 -0.13105 -0.29624 0.14091 14 1PZ 0.02203 0.02764 -0.01883 -0.11762 0.09462 15 6 H 1S 0.12215 0.21094 0.22886 0.17465 0.25330 16 7 H 1S 0.14536 0.17416 0.22756 0.26517 -0.14754 17 8 C 1S 0.36782 -0.47758 0.37312 -0.22776 0.04132 18 1PX -0.11686 0.02856 0.10601 -0.12951 0.34817 19 1PY 0.10338 -0.09706 -0.13105 0.29624 0.14090 20 1PZ -0.02203 0.02764 0.01883 -0.11762 -0.09462 21 9 H 1S 0.14536 -0.17415 0.22756 -0.26517 -0.14754 22 10 H 1S 0.12216 -0.21093 0.22886 -0.17465 0.25330 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47184 -0.43499 -0.41333 1 1 C 1S 0.00866 0.05359 0.08176 -0.05077 -0.02544 2 1PX -0.31054 -0.04401 0.06033 -0.40072 0.08554 3 1PY -0.30629 -0.24134 0.20674 0.14846 -0.32678 4 1PZ -0.00018 -0.24778 0.25007 0.11116 0.38976 5 2 H 1S -0.11288 -0.17837 0.25739 0.23391 -0.14544 6 3 C 1S 0.00865 -0.05359 -0.08177 -0.05076 0.02544 7 1PX 0.31053 -0.04403 0.06033 0.40072 0.08551 8 1PY -0.30628 0.24137 -0.20674 0.14847 0.32677 9 1PZ 0.00016 -0.24778 0.25007 -0.11113 0.38978 10 4 H 1S -0.11286 0.17838 -0.25739 0.23391 0.14543 11 5 C 1S -0.01895 0.01253 -0.01538 0.00805 0.04584 12 1PX 0.15641 0.44844 0.19216 0.31087 0.14287 13 1PY 0.40272 0.07140 -0.38443 -0.11574 -0.06706 14 1PZ 0.16564 -0.15123 -0.08607 -0.12732 0.42740 15 6 H 1S -0.09523 -0.32548 -0.17136 -0.27260 -0.01835 16 7 H 1S -0.27100 0.09252 0.31053 0.21706 -0.04654 17 8 C 1S -0.01895 -0.01253 0.01538 0.00804 -0.04584 18 1PX -0.15637 0.44845 0.19217 -0.31087 0.14288 19 1PY 0.40271 -0.07144 0.38443 -0.11573 0.06706 20 1PZ -0.16565 -0.15121 -0.08606 0.12734 0.42740 21 9 H 1S -0.27100 -0.09250 -0.31053 0.21706 0.04652 22 10 H 1S -0.09520 0.32549 0.17136 -0.27259 0.01836 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01943 0.06360 0.15998 0.19574 1 1 C 1S 0.00548 0.00902 -0.00689 0.27190 -0.03600 2 1PX 0.07223 -0.08607 -0.09144 0.57613 -0.04524 3 1PY -0.11064 0.16870 0.21616 -0.02104 -0.35061 4 1PZ 0.41746 -0.41345 -0.49319 -0.12135 -0.20123 5 2 H 1S 0.06055 0.04696 -0.06009 0.05918 0.39829 6 3 C 1S 0.00548 -0.00902 -0.00689 -0.27190 -0.03601 7 1PX -0.07223 -0.08606 0.09144 0.57614 0.04522 8 1PY -0.11064 -0.16869 0.21615 0.02103 -0.35062 9 1PZ -0.41746 -0.41345 0.49320 -0.12134 0.20123 10 4 H 1S 0.06055 -0.04696 -0.06009 -0.05917 0.39831 11 5 C 1S -0.02269 -0.02398 0.03302 -0.00371 -0.08192 12 1PX 0.07056 0.07670 0.10635 0.13602 -0.01764 13 1PY -0.23476 -0.23120 -0.13209 -0.00093 -0.29746 14 1PZ 0.49374 0.48056 0.40995 -0.03068 -0.09041 15 6 H 1S 0.01037 0.00734 -0.01033 0.21662 0.08777 16 7 H 1S 0.00857 -0.00158 0.00259 -0.09532 -0.25140 17 8 C 1S -0.02269 0.02398 0.03302 0.00370 -0.08191 18 1PX -0.07056 0.07670 -0.10634 0.13603 0.01762 19 1PY -0.23476 0.23120 -0.13208 0.00092 -0.29746 20 1PZ -0.49374 0.48056 -0.40995 -0.03068 0.09041 21 9 H 1S 0.00857 0.00158 0.00259 0.09532 -0.25142 22 10 H 1S 0.01038 -0.00734 -0.01033 -0.21662 0.08778 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.24521 0.39086 0.26634 0.04283 -0.23184 2 1PX -0.04802 -0.15178 -0.17597 0.22241 0.20500 3 1PY -0.29873 -0.22524 -0.14657 -0.12028 0.03924 4 1PZ -0.07866 -0.03272 -0.04455 -0.08821 -0.00859 5 2 H 1S 0.43705 -0.15051 -0.10872 0.14941 0.18340 6 3 C 1S 0.24519 -0.39082 0.26640 -0.04282 -0.23185 7 1PX -0.04803 -0.15176 0.17599 0.22243 -0.20497 8 1PY 0.29873 0.22523 -0.14658 0.12027 0.03925 9 1PZ -0.07866 -0.03272 0.04455 -0.08821 0.00858 10 4 H 1S -0.43702 0.15049 -0.10876 -0.14942 0.18339 11 5 C 1S 0.07951 -0.19043 -0.09229 0.17745 0.40740 12 1PX 0.07984 -0.22670 -0.44250 -0.37062 -0.11925 13 1PY -0.18250 -0.36094 -0.12671 0.07863 0.09181 14 1PZ -0.10778 -0.11593 0.04471 0.10390 0.05645 15 6 H 1S 0.04513 -0.02367 -0.34985 -0.45969 -0.39278 16 7 H 1S -0.30249 -0.13355 0.13414 0.08339 -0.15140 17 8 C 1S -0.07950 0.19042 -0.09231 -0.17749 0.40739 18 1PX 0.07982 -0.22664 0.44253 -0.37064 0.11921 19 1PY 0.18249 0.36094 -0.12675 -0.07863 0.09180 20 1PZ -0.10777 -0.11594 -0.04470 0.10389 -0.05644 21 9 H 1S 0.30247 0.13358 0.13414 -0.08336 -0.15141 22 10 H 1S -0.04511 0.02364 -0.34985 0.45973 -0.39273 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.17922 -0.01338 2 1PX 0.11241 -0.02091 3 1PY -0.15711 -0.28339 4 1PZ -0.10935 -0.08053 5 2 H 1S 0.27963 0.20743 6 3 C 1S -0.17921 0.01338 7 1PX -0.11242 -0.02091 8 1PY -0.15712 0.28339 9 1PZ 0.10935 -0.08053 10 4 H 1S 0.27964 -0.20742 11 5 C 1S -0.20140 -0.37800 12 1PX -0.07843 -0.06680 13 1PY 0.30196 0.14906 14 1PZ 0.14614 0.06871 15 6 H 1S 0.02441 0.16868 16 7 H 1S 0.42492 0.40845 17 8 C 1S -0.20140 0.37799 18 1PX 0.07845 -0.06680 19 1PY 0.30196 -0.14905 20 1PZ -0.14614 0.06871 21 9 H 1S 0.42492 -0.40844 22 10 H 1S 0.02441 -0.16868 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX -0.01170 0.97876 3 1PY 0.05837 -0.02667 1.03798 4 1PZ 0.02512 -0.00894 0.03114 0.99012 5 2 H 1S 0.56274 -0.27289 0.68034 0.32752 0.85877 6 3 C 1S 0.26147 0.46085 -0.02298 -0.10657 -0.02064 7 1PX -0.46085 -0.63711 0.02241 0.18302 0.02968 8 1PY -0.02298 -0.02241 0.09256 0.01956 0.01341 9 1PZ 0.10657 0.18301 -0.01956 0.18113 0.01622 10 4 H 1S -0.02064 -0.02969 0.01341 -0.01622 -0.00240 11 5 C 1S 0.32541 -0.30037 -0.39593 -0.09592 -0.00798 12 1PX 0.32348 -0.11398 -0.40494 0.05719 -0.00465 13 1PY 0.38964 -0.39576 -0.19121 -0.39954 -0.02167 14 1PZ 0.09260 0.05572 -0.40214 0.79967 -0.01317 15 6 H 1S -0.01424 -0.00119 0.00992 0.00282 -0.02233 16 7 H 1S 0.00428 0.01144 0.01451 0.00338 0.08890 17 8 C 1S -0.00453 -0.01081 0.00786 0.00458 0.03270 18 1PX 0.01840 0.02878 0.00177 -0.02115 -0.04103 19 1PY 0.00050 -0.00663 -0.01070 0.01217 0.00361 20 1PZ -0.01514 0.00265 -0.03008 -0.01011 -0.07033 21 9 H 1S -0.01915 -0.02848 0.00012 0.00392 0.00638 22 10 H 1S 0.05261 0.07809 -0.00600 -0.01769 -0.01135 6 7 8 9 10 6 3 C 1S 1.10586 7 1PX 0.01170 0.97876 8 1PY 0.05837 0.02667 1.03798 9 1PZ -0.02512 -0.00894 -0.03114 0.99012 10 4 H 1S 0.56275 0.27290 0.68034 -0.32751 0.85877 11 5 C 1S -0.00453 0.01082 0.00786 -0.00458 0.03270 12 1PX -0.01840 0.02879 -0.00177 -0.02115 0.04104 13 1PY 0.00050 0.00663 -0.01070 -0.01217 0.00361 14 1PZ 0.01514 0.00265 0.03008 -0.01011 0.07033 15 6 H 1S 0.05261 -0.07809 -0.00600 0.01769 -0.01135 16 7 H 1S -0.01915 0.02848 0.00013 -0.00392 0.00638 17 8 C 1S 0.32541 0.30037 -0.39594 0.09592 -0.00798 18 1PX -0.32348 -0.11397 0.40493 0.05719 0.00465 19 1PY 0.38964 0.39576 -0.19123 0.39953 -0.02167 20 1PZ -0.09260 0.05572 0.40213 0.79968 0.01317 21 9 H 1S 0.00429 -0.01144 0.01451 -0.00338 0.08890 22 10 H 1S -0.01424 0.00119 0.00992 -0.00282 -0.02232 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX -0.03933 1.09645 13 1PY -0.05134 -0.04587 1.06593 14 1PZ -0.00989 -0.02896 0.02952 1.04955 15 6 H 1S 0.55679 -0.79037 0.04339 0.17565 0.85116 16 7 H 1S 0.55356 0.27014 -0.68631 -0.34064 -0.00047 17 8 C 1S -0.01061 -0.01277 0.01819 -0.03163 0.00386 18 1PX 0.01277 0.00768 0.00471 -0.00011 -0.00206 19 1PY 0.01819 -0.00472 0.04767 -0.09508 -0.00700 20 1PZ 0.03163 -0.00011 0.09508 -0.13937 -0.01000 21 9 H 1S 0.00229 0.00958 -0.00111 0.00728 -0.00279 22 10 H 1S 0.00386 0.00206 -0.00700 0.01000 0.00861 16 17 18 19 20 16 7 H 1S 0.84622 17 8 C 1S 0.00229 1.11920 18 1PX -0.00958 0.03933 1.09645 19 1PY -0.00111 -0.05134 0.04587 1.06593 20 1PZ -0.00728 0.00989 -0.02896 -0.02952 1.04955 21 9 H 1S 0.01503 0.55356 -0.27016 -0.68631 0.34063 22 10 H 1S -0.00279 0.55679 0.79038 0.04338 -0.17564 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00047 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.97876 3 1PY 0.00000 0.00000 1.03798 4 1PZ 0.00000 0.00000 0.00000 0.99012 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 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 C 1S 1.10586 7 1PX 0.00000 0.97876 8 1PY 0.00000 0.00000 1.03798 9 1PZ 0.00000 0.00000 0.00000 0.99012 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 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 C 1S 1.11920 12 1PX 0.00000 1.09645 13 1PY 0.00000 0.00000 1.06593 14 1PZ 0.00000 0.00000 0.00000 1.04955 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 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 0.84622 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09645 19 1PY 0.00000 0.00000 0.00000 1.06593 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04955 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84622 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.97876 3 1PY 1.03798 4 1PZ 0.99012 5 2 H 1S 0.85877 6 3 C 1S 1.10586 7 1PX 0.97876 8 1PY 1.03798 9 1PZ 0.99012 10 4 H 1S 0.85877 11 5 C 1S 1.11920 12 1PX 1.09645 13 1PY 1.06593 14 1PZ 1.04955 15 6 H 1S 0.85116 16 7 H 1S 0.84622 17 8 C 1S 1.11920 18 1PX 1.09645 19 1PY 1.06593 20 1PZ 1.04955 21 9 H 1S 0.84622 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112718 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858774 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112719 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858773 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331125 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851162 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846222 0.000000 0.000000 0.000000 8 C 0.000000 4.331125 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.851162 Mulliken charges: 1 1 C -0.112718 2 H 0.141226 3 C -0.112719 4 H 0.141227 5 C -0.331125 6 H 0.148838 7 H 0.153778 8 C -0.331125 9 H 0.153779 10 H 0.148838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028509 3 C 0.028509 5 C -0.028509 8 C -0.028509 APT charges: 1 1 C -0.085377 2 H 0.149128 3 C -0.085379 4 H 0.149130 5 C -0.427440 6 H 0.195533 7 H 0.168147 8 C -0.427440 9 H 0.168146 10 H 0.195534 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063751 3 C 0.063751 5 C -0.063760 8 C -0.063760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061058556701D+01 E-N=-1.143416230873D+02 KE=-1.311230519349D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034306 -1.013617 2 O -0.942007 -0.919936 3 O -0.802821 -0.789242 4 O -0.683118 -0.673575 5 O -0.614228 -0.577713 6 O -0.544818 -0.475386 7 O -0.536708 -0.498298 8 O -0.471843 -0.460855 9 O -0.434987 -0.423350 10 O -0.413335 -0.383753 11 O -0.358998 -0.340427 12 V 0.019435 -0.241453 13 V 0.063598 -0.213468 14 V 0.159981 -0.164500 15 V 0.195743 -0.190146 16 V 0.210840 -0.215677 17 V 0.214465 -0.145236 18 V 0.217529 -0.160813 19 V 0.232869 -0.178395 20 V 0.233338 -0.205551 21 V 0.235897 -0.192302 22 V 0.242625 -0.195009 Total kinetic energy from orbitals=-1.311230519349D+01 Exact polarizability: 50.205 0.000 36.606 3.204 0.000 11.225 Approx polarizability: 30.369 0.000 29.171 1.594 0.000 7.187 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.1865 -0.5885 -0.1437 0.4846 1.0099 3.0387 Low frequencies --- 77.9456 281.9634 431.3651 Diagonal vibrational polarizability: 1.8277110 2.9956166 5.6200537 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 -- 77.9456 281.9634 431.3651 Red. masses -- 1.6801 2.2353 1.3832 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1995 0.7311 7.4256 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.11 0.02 0.08 0.08 -0.05 0.07 0.07 2 1 0.15 -0.17 0.44 -0.03 -0.04 0.24 -0.12 0.16 -0.20 3 6 -0.02 -0.06 -0.11 -0.02 0.08 -0.08 -0.05 -0.07 0.07 4 1 -0.15 -0.17 -0.44 0.03 -0.04 -0.24 -0.12 -0.16 -0.20 5 6 -0.07 0.06 -0.08 0.20 -0.05 -0.02 0.04 0.02 -0.04 6 1 -0.04 0.05 0.07 0.22 -0.35 0.07 -0.04 0.02 -0.49 7 1 -0.17 0.18 -0.39 0.38 0.11 -0.22 0.27 -0.07 0.29 8 6 0.07 0.06 0.08 -0.20 -0.05 0.02 0.04 -0.02 -0.04 9 1 0.17 0.18 0.39 -0.38 0.11 0.22 0.27 0.07 0.29 10 1 0.04 0.05 -0.07 -0.22 -0.35 -0.07 -0.04 -0.02 -0.49 4 5 6 A A A Frequencies -- 601.6854 675.2150 915.4000 Red. masses -- 1.7110 1.3262 1.5077 Frc consts -- 0.3650 0.3562 0.7444 IR Inten -- 1.8402 0.5697 5.0021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 -0.02 0.03 -0.02 0.11 0.08 -0.01 -0.02 2 1 0.02 0.12 0.07 0.08 0.01 0.08 -0.02 -0.06 0.03 3 6 -0.09 -0.14 -0.02 -0.03 -0.02 -0.11 -0.08 -0.01 0.02 4 1 0.02 -0.12 0.07 -0.08 0.01 -0.08 0.02 -0.06 -0.03 5 6 0.05 0.03 0.02 0.02 0.02 0.00 0.12 -0.01 -0.03 6 1 0.11 -0.38 0.29 -0.08 0.17 -0.52 0.14 0.52 0.16 7 1 0.27 0.24 -0.28 0.15 -0.12 0.36 -0.36 -0.16 0.02 8 6 0.05 -0.03 0.02 -0.02 0.02 0.00 -0.12 -0.01 0.03 9 1 0.27 -0.24 -0.28 -0.15 -0.12 -0.36 0.36 -0.16 -0.02 10 1 0.11 0.38 0.29 0.08 0.17 0.52 -0.14 0.52 -0.16 7 8 9 A A A Frequencies -- 935.3419 972.9793 1038.6912 Red. masses -- 1.1660 1.3854 1.5463 Frc consts -- 0.6010 0.7728 0.9829 IR Inten -- 28.9914 4.7863 38.7302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.07 -0.05 0.05 -0.11 -0.07 0.08 0.00 2 1 0.20 -0.19 0.54 0.05 -0.26 0.60 -0.19 -0.08 0.20 3 6 -0.01 -0.02 -0.07 0.05 0.05 0.11 -0.07 -0.08 0.00 4 1 0.20 0.19 0.54 -0.05 -0.26 -0.60 -0.19 0.08 0.20 5 6 -0.01 0.00 0.03 -0.01 -0.02 0.02 0.10 -0.03 -0.04 6 1 -0.06 -0.03 -0.23 -0.03 0.02 -0.08 0.12 0.42 0.20 7 1 0.15 -0.05 0.22 0.00 -0.10 0.20 -0.34 -0.20 0.09 8 6 -0.01 0.00 0.03 0.01 -0.02 -0.02 0.10 0.03 -0.04 9 1 0.15 0.05 0.22 0.00 -0.10 -0.20 -0.34 0.20 0.09 10 1 -0.06 0.03 -0.23 0.03 0.02 0.08 0.12 -0.42 0.20 10 11 12 A A A Frequencies -- 1045.1668 1046.8645 1136.8702 Red. masses -- 1.3422 1.3380 1.6113 Frc consts -- 0.8638 0.8639 1.2270 IR Inten -- 18.0882 134.8327 0.0672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 -0.02 0.03 0.11 -0.06 -0.09 2 1 -0.02 0.00 -0.02 0.02 -0.02 0.04 0.61 0.11 0.00 3 6 0.00 0.01 0.03 0.01 0.02 0.03 -0.11 -0.06 0.09 4 1 0.02 0.00 0.02 0.02 0.02 0.04 -0.61 0.11 0.00 5 6 0.02 -0.04 0.11 -0.03 0.05 -0.10 0.02 0.05 0.02 6 1 -0.09 0.18 -0.43 0.08 -0.21 0.42 0.04 -0.04 0.01 7 1 -0.09 0.19 -0.46 0.13 -0.18 0.46 0.27 0.12 0.00 8 6 -0.02 -0.04 -0.11 -0.03 -0.05 -0.10 -0.02 0.05 -0.02 9 1 0.09 0.19 0.46 0.13 0.18 0.46 -0.27 0.12 0.00 10 1 0.09 0.18 0.43 0.08 0.21 0.42 -0.04 -0.04 -0.01 13 14 15 A A A Frequencies -- 1259.3618 1285.9692 1328.6432 Red. masses -- 1.1426 1.3861 1.0874 Frc consts -- 1.0677 1.3505 1.1309 IR Inten -- 0.3137 0.2117 10.9203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.03 -0.09 0.05 0.03 -0.03 -0.03 0.00 2 1 0.60 0.28 -0.03 0.50 0.29 -0.01 0.14 0.04 -0.02 3 6 -0.04 -0.01 0.03 0.09 0.05 -0.03 -0.03 0.03 0.00 4 1 0.60 -0.28 -0.03 -0.50 0.29 0.01 0.14 -0.04 -0.02 5 6 0.01 -0.05 -0.03 0.02 -0.06 -0.02 -0.02 -0.03 -0.01 6 1 0.00 -0.05 -0.02 -0.01 -0.08 -0.03 0.03 0.46 0.18 7 1 -0.19 -0.12 -0.01 -0.33 -0.16 -0.02 0.46 0.15 -0.04 8 6 0.01 0.05 -0.03 -0.02 -0.06 0.02 -0.02 0.03 -0.01 9 1 -0.19 0.12 -0.01 0.33 -0.16 0.02 0.46 -0.15 -0.04 10 1 0.00 0.05 -0.02 0.01 -0.08 0.03 0.03 -0.46 0.18 16 17 18 A A A Frequencies -- 1350.5193 1778.4184 1789.4467 Red. masses -- 1.2725 8.4040 9.0932 Frc consts -- 1.3675 15.6605 17.1556 IR Inten -- 24.4835 2.3333 0.9384 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.02 0.27 0.33 0.07 0.37 0.28 0.05 2 1 -0.09 -0.06 0.00 -0.23 0.06 0.10 0.01 0.20 0.09 3 6 -0.08 0.00 0.02 0.27 -0.33 0.07 -0.37 0.28 -0.05 4 1 0.09 -0.06 0.00 -0.23 -0.06 0.10 -0.01 0.20 -0.09 5 6 0.03 0.06 0.02 -0.24 -0.30 -0.07 -0.24 -0.29 -0.07 6 1 -0.02 -0.49 -0.20 -0.20 0.03 0.08 -0.19 -0.01 0.02 7 1 -0.42 -0.12 0.04 0.11 -0.16 -0.10 0.11 -0.18 -0.08 8 6 -0.03 0.06 -0.02 -0.24 0.30 -0.07 0.24 -0.29 0.07 9 1 0.42 -0.12 -0.04 0.11 0.16 -0.10 -0.11 -0.18 0.08 10 1 0.02 -0.49 0.20 -0.20 -0.03 0.08 0.19 -0.01 -0.02 19 20 21 A A A Frequencies -- 2721.5636 2723.6018 2746.5534 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7145 4.7345 4.8128 IR Inten -- 34.3601 0.0501 73.6309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.02 0.04 0.02 2 1 0.13 -0.33 -0.16 -0.12 0.29 0.14 0.19 -0.50 -0.24 3 6 -0.01 -0.02 0.01 0.00 -0.02 0.01 -0.02 -0.04 0.02 4 1 0.13 0.33 -0.16 0.12 0.29 -0.14 0.19 0.50 -0.24 5 6 0.04 -0.03 -0.02 -0.04 0.03 0.02 -0.03 0.02 0.01 6 1 -0.39 -0.02 0.07 0.42 0.02 -0.08 0.29 0.01 -0.05 7 1 -0.11 0.38 0.18 0.11 -0.39 -0.18 0.05 -0.21 -0.10 8 6 0.04 0.03 -0.02 0.04 0.03 -0.02 -0.03 -0.02 0.01 9 1 -0.11 -0.38 0.18 -0.11 -0.39 0.18 0.05 0.21 -0.10 10 1 -0.39 0.02 0.07 -0.42 0.02 0.08 0.29 -0.01 -0.05 22 23 24 A A A Frequencies -- 2752.6217 2784.5616 2790.5977 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8196 4.8380 IR Inten -- 128.3549 140.9241 74.7417 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.20 0.53 0.26 0.01 -0.04 -0.02 0.00 0.02 0.01 3 6 -0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.20 0.53 -0.26 0.01 0.04 -0.02 0.00 0.02 -0.01 5 6 0.03 -0.02 -0.01 0.03 0.04 0.01 -0.03 -0.04 -0.01 6 1 -0.24 -0.01 0.04 -0.49 0.01 0.10 0.49 -0.01 -0.10 7 1 -0.05 0.20 0.09 0.15 -0.42 -0.21 -0.15 0.43 0.21 8 6 -0.03 -0.02 0.01 0.03 -0.04 0.01 0.03 -0.04 0.01 9 1 0.05 0.20 -0.09 0.15 0.42 -0.21 0.15 0.43 -0.21 10 1 0.24 -0.01 -0.04 -0.49 -0.01 0.10 -0.49 -0.01 0.10 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 -- 83.88776 322.58039 390.87257 X 0.99998 0.00000 -0.00661 Y 0.00000 1.00000 0.00000 Z 0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03250 0.26850 0.22159 Rotational constants (GHZ): 21.51376 5.59470 4.61721 Zero-point vibrational energy 206184.4 (Joules/Mol) 49.27926 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.15 405.68 620.64 865.69 971.48 (Kelvin) 1317.05 1345.75 1399.90 1494.44 1503.76 1506.20 1635.70 1811.94 1850.22 1911.62 1943.09 2558.74 2574.61 3915.72 3918.65 3951.67 3960.40 4006.36 4015.04 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051314 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.620 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.862 Vibration 1 0.599 1.964 3.942 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249652D-23 -23.602666 -54.347146 Total V=0 0.330554D+13 12.519242 28.826621 Vib (Bot) 0.434200D-35 -35.362310 -81.424728 Vib (Bot) 1 0.264298D+01 0.422093 0.971905 Vib (Bot) 2 0.681160D+00 -0.166751 -0.383958 Vib (Bot) 3 0.403494D+00 -0.394163 -0.907595 Vib (Bot) 4 0.247739D+00 -0.606006 -1.395380 Vib (V=0) 0.574908D+01 0.759598 1.749039 Vib (V=0) 1 0.318985D+01 0.503771 1.159975 Vib (V=0) 2 0.134497D+01 0.128713 0.296374 Vib (V=0) 3 0.114250D+01 0.057856 0.133219 Vib (V=0) 4 0.105801D+01 0.024490 0.056389 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368156D+05 4.566032 10.513678 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000626 0.000001423 -0.000001357 2 1 -0.000001013 -0.000000571 0.000000746 3 6 -0.000000369 0.000000828 0.000001205 4 1 -0.000000447 -0.000000704 -0.000000867 5 6 0.000000123 0.000000282 0.000000312 6 1 0.000000226 0.000000598 -0.000000119 7 1 0.000000263 -0.000000168 0.000000173 8 6 0.000001813 -0.000001998 0.000000323 9 1 0.000000117 -0.000000301 -0.000000449 10 1 -0.000000087 0.000000610 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001998 RMS 0.000000789 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002407 RMS 0.000000805 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 --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10541 0.10952 0.11245 0.13356 0.14016 Eigenvalues --- 0.26893 0.26927 0.27510 0.27646 0.28096 Eigenvalues --- 0.28164 0.42687 0.77718 0.78881 Angle between quadratic step and forces= 77.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R2 2.77938 0.00000 0.00000 0.00000 0.00000 2.77938 R3 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R4 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R5 2.51981 0.00000 0.00000 0.00000 0.00000 2.51982 R6 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R7 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R8 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R9 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 A1 1.99616 0.00000 0.00000 0.00001 0.00001 1.99617 A2 2.12014 0.00000 0.00000 -0.00001 -0.00001 2.12013 A3 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A4 1.99618 0.00000 0.00000 -0.00001 -0.00001 1.99617 A5 2.16678 0.00000 0.00000 0.00001 0.00001 2.16680 A6 2.12014 0.00000 0.00000 0.00000 0.00000 2.12013 A7 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A8 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A9 1.97707 0.00000 0.00000 0.00001 0.00001 1.97708 A10 2.15482 0.00000 0.00000 0.00000 0.00000 2.15483 A11 2.15127 0.00000 0.00000 -0.00001 -0.00001 2.15126 A12 1.97707 0.00000 0.00000 0.00000 0.00000 1.97708 D1 -0.75090 0.00000 0.00000 -0.00011 -0.00011 -0.75101 D2 2.37719 0.00000 0.00000 -0.00009 -0.00009 2.37710 D3 2.37720 0.00000 0.00000 -0.00010 -0.00010 2.37710 D4 -0.77790 0.00000 0.00000 -0.00008 -0.00008 -0.77798 D5 -0.00176 0.00000 0.00000 0.00002 0.00002 -0.00174 D6 3.13201 0.00000 0.00000 0.00002 0.00002 3.13203 D7 -3.12894 0.00000 0.00000 0.00001 0.00001 -3.12893 D8 0.00483 0.00000 0.00000 0.00001 0.00001 0.00484 D9 0.00483 0.00000 0.00000 0.00000 0.00000 0.00484 D10 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D11 3.13200 0.00000 0.00000 0.00003 0.00003 3.13203 D12 -0.00177 0.00000 0.00000 0.00003 0.00003 -0.00174 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000124 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-9.936032D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0938 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0811 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3718 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4751 -DE/DX = 0.0 ! ! A3 A(3,1,5) 124.1486 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3728 -DE/DX = 0.0 ! ! A5 A(1,3,8) 124.1476 -DE/DX = 0.0 ! ! A6 A(4,3,8) 121.4749 -DE/DX = 0.0 ! ! A7 A(1,5,6) 123.2584 -DE/DX = 0.0 ! ! A8 A(1,5,7) 123.4625 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2778 -DE/DX = 0.0 ! ! A10 A(3,8,9) 123.4622 -DE/DX = 0.0 ! ! A11 A(3,8,10) 123.2586 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2779 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -43.0234 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 136.2027 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 136.2035 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) -44.5704 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.1009 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 179.4511 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -179.2752 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) 0.2767 -DE/DX = 0.0 ! ! D9 D(1,3,8,9) 0.277 -DE/DX = 0.0 ! ! D10 D(1,3,8,10) -179.2747 -DE/DX = 0.0 ! ! D11 D(4,3,8,9) 179.4505 -DE/DX = 0.0 ! ! D12 D(4,3,8,10) -0.1012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RPM6|ZDO|C4H6|CD2413|20-Feb-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.719457,0.54325,0.152239|H,-1.085397,1.470146, 0.603106|C,0.719465,0.543252,-0.152242|H,1.085425,1.470148,-0.603093|C ,-1.538382,-0.477852,-0.102218|H,-2.59579,-0.458031,0.117216|H,-1.2131 56,-1.404472,-0.554391|C,1.538374,-0.47786,0.102218|H,1.213127,-1.4044 77,0.554384|H,2.595785,-0.458054,-0.117201||Version=EM64W-G09RevD.01|S tate=1-A|HF=0.0464522|RMSD=5.810e-010|RMSF=7.895e-007|ZeroPoint=0.0785 315|Thermal=0.0834482|Dipole=0.0000022,0.0561454,0.0000066|DipoleDeriv =0.0630585,0.0162818,-0.0055817,-0.0051363,-0.1904924,-0.0144251,-0.01 0024,0.0147291,-0.1286969,0.0672657,-0.0594566,0.0002193,-0.0213462,0. 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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 20 23:32:05 2017.