Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15200. 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 09-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\PTH115-BUT ADIENE1-PM6.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 -1.12825 1.3474 0. H -2.18556 1.36627 -0.2199 C -0.30989 2.36891 -0.25476 H -0.67638 3.29601 -0.70468 C 1.94741 1.3474 -0.20467 H 3.00484 1.36685 0.01487 C 1.12903 2.36905 0.04966 H 1.4952 3.2957 0.50072 H -0.8023 0.42093 0.45183 H 1.62217 0.42084 -0.65658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 estimate D2E/DX2 ! ! R2 R(1,3) 1.3335 estimate D2E/DX2 ! ! R3 R(1,9) 1.0811 estimate D2E/DX2 ! ! R4 R(3,4) 1.0937 estimate D2E/DX2 ! ! R5 R(3,7) 1.4708 estimate D2E/DX2 ! ! R6 R(5,6) 1.0801 estimate D2E/DX2 ! ! R7 R(5,7) 1.3335 estimate D2E/DX2 ! ! R8 R(5,10) 1.081 estimate D2E/DX2 ! ! R9 R(7,8) 1.0937 estimate D2E/DX2 ! ! A1 A(2,1,3) 123.2631 estimate D2E/DX2 ! ! A2 A(2,1,9) 113.2785 estimate D2E/DX2 ! ! A3 A(3,1,9) 123.4575 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.4867 estimate D2E/DX2 ! ! A5 A(1,3,7) 124.1217 estimate D2E/DX2 ! ! A6 A(4,3,7) 114.3863 estimate D2E/DX2 ! ! A7 A(6,5,7) 123.2461 estimate D2E/DX2 ! ! A8 A(6,5,10) 113.2629 estimate D2E/DX2 ! ! A9 A(7,5,10) 123.4897 estimate D2E/DX2 ! ! A10 A(3,7,5) 124.1162 estimate D2E/DX2 ! ! A11 A(3,7,8) 114.392 estimate D2E/DX2 ! ! A12 A(5,7,8) 121.4877 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.2163 estimate D2E/DX2 ! ! D2 D(2,1,3,7) 179.3262 estimate D2E/DX2 ! ! D3 D(9,1,3,4) -179.4118 estimate D2E/DX2 ! ! D4 D(9,1,3,7) -0.3018 estimate D2E/DX2 ! ! D5 D(1,3,7,5) 44.5461 estimate D2E/DX2 ! ! D6 D(1,3,7,8) -136.1875 estimate D2E/DX2 ! ! D7 D(4,3,7,5) -136.2872 estimate D2E/DX2 ! ! D8 D(4,3,7,8) 42.9792 estimate D2E/DX2 ! ! D9 D(6,5,7,3) 179.2956 estimate D2E/DX2 ! ! D10 D(6,5,7,8) 0.0791 estimate D2E/DX2 ! ! D11 D(10,5,7,3) -0.2613 estimate D2E/DX2 ! ! D12 D(10,5,7,8) -179.4778 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 -1.128247 1.347403 0.000000 2 1 0 -2.185565 1.366273 -0.219902 3 6 0 -0.309889 2.368912 -0.254758 4 1 0 -0.676376 3.296013 -0.704677 5 6 0 1.947411 1.347399 -0.204674 6 1 0 3.004836 1.366851 0.014866 7 6 0 1.129034 2.369049 0.049661 8 1 0 1.495196 3.295702 0.500720 9 1 0 -0.802300 0.420933 0.451832 10 1 0 1.622174 0.420845 -0.656580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080108 0.000000 3 C 1.333451 2.127125 0.000000 4 H 2.120811 2.497309 1.093735 0.000000 5 C 3.082461 4.133047 2.478185 3.306260 0.000000 6 H 4.133155 5.195708 3.473359 4.217906 1.080150 7 C 2.478214 3.473441 1.470772 2.165131 1.333490 8 H 3.305910 4.217819 2.165183 2.483688 2.120840 9 H 1.081083 1.805081 2.129873 3.101525 2.974937 10 H 2.975638 3.947581 2.772958 3.681336 1.080972 6 7 8 9 10 6 H 0.000000 7 C 2.127027 0.000000 8 H 2.497105 1.093716 0.000000 9 H 3.947149 2.772535 3.680377 0.000000 10 H 1.804860 2.130132 3.101656 2.665830 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 -1.537841 -0.478037 0.102412 2 1 0 -2.595159 -0.459167 -0.117490 3 6 0 -0.719483 0.543472 -0.152346 4 1 0 -1.085970 1.470573 -0.602265 5 6 0 1.537817 -0.478041 -0.102262 6 1 0 2.595242 -0.458589 0.117278 7 6 0 0.719440 0.543609 0.152073 8 1 0 1.085602 1.470262 0.603132 9 1 0 -1.211894 -1.404507 0.554244 10 1 0 1.212580 -1.404595 -0.554168 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5006448 5.5978239 4.6186508 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.906098169739 -0.903358996232 0.193531073657 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 -4.904139628788 -0.867700070228 -0.222023482417 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 -1.359625870225 1.027013415584 -0.287891776504 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 -2.052186112226 2.778980331662 -1.138115468486 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 2.906053128680 -0.903365955541 -0.193246732865 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 4.904296780955 -0.866606796660 0.221623742349 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 1.359544526058 1.027272588580 0.287376763142 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 2.051490245678 2.778393050180 1.139754742916 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -2.290147425289 -2.654133503024 1.047369811731 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 2.291444451030 -2.654299326275 -1.047225310673 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 70.6131928289 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=887893. 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) = 0.464524382871E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-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 -- -1.03435 -0.94196 -0.80283 -0.68314 -0.61424 Alpha occ. eigenvalues -- -0.54484 -0.53667 -0.47185 -0.43500 -0.41336 Alpha occ. eigenvalues -- -0.35898 Alpha virt. eigenvalues -- 0.01942 0.06360 0.15999 0.19576 0.21086 Alpha virt. eigenvalues -- 0.21447 0.21751 0.23287 0.23333 0.23592 Alpha virt. eigenvalues -- 0.24265 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03435 -0.94196 -0.80283 -0.68314 -0.61424 1 1 C 1S 0.36787 -0.47755 0.37307 -0.22779 -0.04142 2 1PX 0.11685 -0.02847 -0.10591 0.12931 0.34828 3 1PY 0.10339 -0.09705 -0.13118 0.29629 -0.14070 4 1PZ -0.02207 0.02771 0.01876 -0.11751 0.09460 5 2 H 1S 0.12216 -0.21094 0.22884 -0.17468 -0.25335 6 3 C 1S 0.50837 -0.32403 -0.28406 0.30972 0.00222 7 1PX 0.05425 0.22626 -0.23228 -0.14601 0.29136 8 1PY -0.08931 0.10316 -0.23141 0.13403 -0.30495 9 1PZ 0.03977 -0.01375 0.01208 -0.12936 0.11772 10 4 H 1S 0.18130 -0.13801 -0.19876 0.27759 -0.26570 11 5 C 1S 0.36782 0.47762 0.37306 0.22773 -0.04139 12 1PX -0.11682 -0.02844 0.10597 0.12937 -0.34821 13 1PY 0.10340 0.09707 -0.13121 -0.29633 -0.14069 14 1PZ 0.02203 0.02763 -0.01885 -0.11757 -0.09461 15 6 H 1S 0.12216 0.21099 0.22882 0.17461 -0.25334 16 7 C 1S 0.50834 0.32405 -0.28416 -0.30964 0.00220 17 1PX -0.05429 0.22626 0.23227 -0.14608 -0.29127 18 1PY -0.08934 -0.10319 -0.23134 -0.13387 -0.30493 19 1PZ -0.03966 -0.01367 -0.01216 -0.12950 -0.11793 20 8 H 1S 0.18130 0.13801 -0.19880 -0.27755 -0.26569 21 9 H 1S 0.14544 -0.17414 0.22757 -0.26511 0.14753 22 10 H 1S 0.14540 0.17419 0.22766 0.26520 0.14742 6 7 8 9 10 O O O O O Eigenvalues -- -0.54484 -0.53667 -0.47185 -0.43500 -0.41336 1 1 C 1S -0.01895 0.01261 -0.01541 -0.00796 -0.04571 2 1PX 0.15615 0.44838 0.19221 -0.31075 -0.14356 3 1PY 0.40283 0.07173 -0.38424 0.11551 0.06738 4 1PZ -0.16560 0.15132 0.08646 -0.12794 0.42716 5 2 H 1S -0.09523 -0.32548 -0.17124 0.27259 0.01890 6 3 C 1S 0.00871 0.05349 0.08185 0.05070 0.02525 7 1PX -0.31034 -0.04399 0.06035 0.40099 -0.08495 8 1PY -0.30647 -0.24134 0.20704 -0.14890 0.32629 9 1PZ 0.00023 0.24781 -0.24950 0.11058 0.39031 10 4 H 1S -0.11294 -0.17832 0.25731 -0.23426 0.14491 11 5 C 1S -0.01885 -0.01264 0.01541 -0.00815 0.04583 12 1PX -0.15592 0.44829 0.19260 0.31123 -0.14267 13 1PY 0.40289 -0.07187 0.38434 0.11534 -0.06694 14 1PZ 0.16558 0.15122 0.08630 0.12670 0.42744 15 6 H 1S -0.09492 0.32536 0.17166 0.27269 -0.01813 16 7 C 1S 0.00855 -0.05362 -0.08179 0.05078 -0.02534 17 1PX 0.31034 -0.04395 0.05999 -0.40079 -0.08626 18 1PY -0.30646 0.24151 -0.20688 -0.14755 -0.32687 19 1PZ -0.00027 0.24792 -0.24983 -0.11151 0.38974 20 8 H 1S -0.11302 0.17852 -0.25752 -0.23346 -0.14560 21 9 H 1S -0.27099 0.09256 0.31054 -0.21720 0.04596 22 10 H 1S -0.27112 -0.09227 -0.31063 -0.21675 -0.04664 11 12 13 14 15 O V V V V Eigenvalues -- -0.35898 0.01942 0.06360 0.15999 0.19576 1 1 C 1S -0.02291 0.02414 0.03288 -0.00361 -0.08199 2 1PX 0.07078 -0.07691 0.10651 0.13607 -0.01755 3 1PY -0.23476 0.23112 -0.13197 -0.00070 -0.29759 4 1PZ -0.49371 0.48054 -0.40999 0.03070 0.09056 5 2 H 1S 0.01035 -0.00749 -0.01019 0.21657 0.08773 6 3 C 1S 0.00563 -0.00890 -0.00709 0.27181 -0.03602 7 1PX 0.07208 0.08594 -0.09142 0.57621 -0.04520 8 1PY -0.11043 -0.16842 0.21590 -0.02075 -0.35091 9 1PZ -0.41750 -0.41349 0.49340 0.12121 0.20102 10 4 H 1S 0.06055 -0.04704 -0.05985 0.05915 0.39838 11 5 C 1S -0.02268 -0.02395 0.03297 0.00352 -0.08208 12 1PX -0.07074 -0.07687 -0.10637 0.13619 0.01752 13 1PY -0.23454 -0.23109 -0.13196 0.00063 -0.29739 14 1PZ 0.49387 0.48068 0.40987 0.03065 -0.09029 15 6 H 1S 0.01036 0.00734 -0.01031 -0.21662 0.08790 16 7 C 1S 0.00536 0.00908 -0.00677 -0.27173 -0.03591 17 1PX -0.07219 0.08611 0.09153 0.57627 0.04506 18 1PY -0.11069 0.16868 0.21612 0.02063 -0.35056 19 1PZ 0.41743 -0.41347 -0.49318 0.12124 -0.20123 20 8 H 1S 0.06049 0.04687 -0.06014 -0.05905 0.39817 21 9 H 1S 0.00867 0.00158 0.00260 -0.09530 -0.25147 22 10 H 1S 0.00850 -0.00156 0.00261 0.09525 -0.25114 16 17 18 19 20 V V V V V Eigenvalues -- 0.21086 0.21447 0.21751 0.23287 0.23333 1 1 C 1S -0.08000 0.18985 0.09310 0.17495 0.40804 2 1PX -0.08026 0.22484 0.44287 -0.37015 -0.12193 3 1PY 0.18131 0.36139 0.12786 0.07756 0.09286 4 1PZ -0.10736 -0.11650 0.04448 -0.10361 -0.05769 5 2 H 1S -0.04487 0.02245 0.34961 -0.45747 -0.39576 6 3 C 1S 0.24609 -0.38943 -0.26778 0.04448 -0.23200 7 1PX 0.04751 0.15121 0.17655 0.22106 0.20664 8 1PY 0.29815 0.22580 0.14667 -0.12049 0.03809 9 1PZ -0.07826 -0.03304 -0.04456 0.08809 0.00937 10 4 H 1S -0.43724 0.14883 0.10997 0.14813 0.18510 11 5 C 1S 0.08008 -0.19074 0.09183 -0.18019 0.40556 12 1PX -0.08128 0.22737 -0.44189 -0.37115 0.11739 13 1PY -0.18109 -0.36191 0.12607 -0.07900 0.09191 14 1PZ -0.10735 -0.11609 -0.04500 -0.10419 0.05618 15 6 H 1S 0.04586 -0.02413 0.34979 0.46203 -0.38986 16 7 C 1S -0.24691 0.39076 -0.26516 -0.04120 -0.23242 17 1PX 0.04713 0.15210 -0.17544 0.22384 -0.20370 18 1PY -0.29794 -0.22701 0.14654 0.11988 0.03947 19 1PZ -0.07874 -0.03317 0.04457 0.08826 -0.00843 20 8 H 1S 0.43794 -0.14906 0.10780 -0.15066 0.18324 21 9 H 1S 0.30181 0.13506 -0.13415 0.08421 -0.14980 22 10 H 1S -0.30208 -0.13396 -0.13434 -0.08211 -0.15076 21 22 V V Eigenvalues -- 0.23592 0.24265 1 1 C 1S -0.20296 0.37762 2 1PX -0.07853 0.06701 3 1PY 0.30169 -0.14890 4 1PZ -0.14585 0.06846 5 2 H 1S 0.02562 -0.16839 6 3 C 1S -0.17851 0.01318 7 1PX 0.11189 0.02066 8 1PY -0.15773 0.28323 9 1PZ 0.10923 -0.08033 10 4 H 1S 0.27941 -0.20717 11 5 C 1S -0.20202 -0.37817 12 1PX 0.07807 0.06681 13 1PY 0.30181 0.14959 14 1PZ 0.14593 0.06894 15 6 H 1S 0.02523 0.16869 16 7 C 1S -0.17871 -0.01359 17 1PX -0.11203 0.02046 18 1PY -0.15663 -0.28339 19 1PZ -0.10918 -0.08066 20 8 H 1S 0.27884 0.20767 21 9 H 1S 0.42563 -0.40809 22 10 H 1S 0.42503 0.40910 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX -0.03932 1.09651 3 1PY -0.05130 -0.04586 1.06592 4 1PZ 0.01002 0.02899 -0.02945 1.04949 5 2 H 1S 0.55679 -0.79038 0.04278 -0.17578 0.85117 6 3 C 1S 0.32540 0.32326 0.38971 -0.09293 -0.01423 7 1PX -0.30024 -0.11360 -0.39564 -0.05557 -0.00116 8 1PY -0.39596 -0.40480 -0.19175 0.40195 0.00988 9 1PZ 0.09621 -0.05745 0.39959 0.79979 -0.00292 10 4 H 1S -0.00799 -0.00467 -0.02164 0.01328 -0.02231 11 5 C 1S -0.01063 -0.01280 0.01818 0.03160 0.00387 12 1PX 0.01280 0.00767 0.00478 0.00021 -0.00208 13 1PY 0.01822 -0.00476 0.04762 0.09508 -0.00701 14 1PZ -0.03168 0.00019 -0.09515 -0.13948 0.01004 15 6 H 1S 0.00388 0.00208 -0.00700 -0.00999 0.00860 16 7 C 1S -0.00454 -0.01839 0.00052 -0.01509 0.05261 17 1PX 0.01081 0.02876 0.00662 -0.00269 -0.07809 18 1PY 0.00784 -0.00179 -0.01071 -0.03006 -0.00598 19 1PZ 0.00457 0.02114 0.01220 -0.01011 -0.01768 20 8 H 1S 0.03268 0.04103 0.00365 -0.07031 -0.01134 21 9 H 1S 0.55357 0.27067 -0.68619 0.34043 -0.00047 22 10 H 1S 0.00228 0.00958 -0.00110 -0.00728 -0.00278 6 7 8 9 10 6 3 C 1S 1.10586 7 1PX -0.01171 0.97878 8 1PY 0.05835 -0.02667 1.03799 9 1PZ -0.02522 0.00899 -0.03109 0.99009 10 4 H 1S 0.56279 -0.27326 0.68040 -0.32704 0.85877 11 5 C 1S -0.00453 -0.01080 0.00785 -0.00457 0.03272 12 1PX 0.01838 0.02876 0.00179 0.02113 -0.04104 13 1PY 0.00050 -0.00665 -0.01068 -0.01220 0.00368 14 1PZ 0.01514 -0.00263 0.03006 -0.01007 0.07027 15 6 H 1S 0.05261 0.07809 -0.00598 0.01768 -0.01136 16 7 C 1S 0.26144 0.46085 -0.02285 0.10651 -0.02063 17 1PX -0.46085 -0.63717 0.02221 -0.18299 0.02970 18 1PY -0.02290 -0.02228 0.09251 -0.01958 0.01339 19 1PZ -0.10659 -0.18301 0.01950 0.18122 -0.01617 20 8 H 1S -0.02064 -0.02971 0.01336 0.01620 -0.00239 21 9 H 1S 0.00428 0.01144 0.01449 -0.00343 0.08889 22 10 H 1S -0.01915 -0.02847 0.00011 -0.00392 0.00639 11 12 13 14 15 11 5 C 1S 1.11919 12 1PX 0.03926 1.09652 13 1PY -0.05134 0.04587 1.06585 14 1PZ -0.00987 0.02897 0.02952 1.04956 15 6 H 1S 0.55670 0.79044 0.04314 0.17573 0.85119 16 7 C 1S 0.32539 -0.32324 0.38982 0.09241 -0.01422 17 1PX 0.30022 -0.11364 0.39574 -0.05596 0.00120 18 1PY -0.39610 0.40493 -0.19169 -0.40205 0.00991 19 1PZ -0.09587 -0.05747 -0.39933 0.79974 0.00282 20 8 H 1S -0.00801 0.00465 -0.02170 -0.01312 -0.02232 21 9 H 1S 0.00229 -0.00960 -0.00112 0.00729 -0.00278 22 10 H 1S 0.55365 -0.27032 -0.68623 -0.34052 -0.00043 16 17 18 19 20 16 7 C 1S 1.10588 17 1PX 0.01173 0.97879 18 1PY 0.05843 0.02667 1.03793 19 1PZ 0.02509 0.00894 0.03112 0.99009 20 8 H 1S 0.56284 0.27307 0.68019 0.32754 0.85876 21 9 H 1S -0.01916 0.02849 0.00011 0.00393 0.00640 22 10 H 1S 0.00426 -0.01144 0.01454 0.00339 0.08888 21 22 21 9 H 1S 0.84623 22 10 H 1S 0.01507 0.84623 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09651 3 1PY 0.00000 0.00000 1.06592 4 1PZ 0.00000 0.00000 0.00000 1.04949 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85117 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.10586 7 1PX 0.00000 0.97878 8 1PY 0.00000 0.00000 1.03799 9 1PZ 0.00000 0.00000 0.00000 0.99009 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.11919 12 1PX 0.00000 1.09652 13 1PY 0.00000 0.00000 1.06585 14 1PZ 0.00000 0.00000 0.00000 1.04956 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85119 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.10588 17 1PX 0.00000 0.97879 18 1PY 0.00000 0.00000 1.03793 19 1PZ 0.00000 0.00000 0.00000 0.99009 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85876 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 0.84623 22 10 H 1S 0.00000 0.84623 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09651 3 1PY 1.06592 4 1PZ 1.04949 5 2 H 1S 0.85117 6 3 C 1S 1.10586 7 1PX 0.97878 8 1PY 1.03799 9 1PZ 0.99009 10 4 H 1S 0.85877 11 5 C 1S 1.11919 12 1PX 1.09652 13 1PY 1.06585 14 1PZ 1.04956 15 6 H 1S 0.85119 16 7 C 1S 1.10588 17 1PX 0.97879 18 1PY 1.03793 19 1PZ 0.99009 20 8 H 1S 0.85876 21 9 H 1S 0.84623 22 10 H 1S 0.84623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331114 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851167 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112725 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858769 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331118 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851191 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.112692 0.000000 0.000000 0.000000 8 H 0.000000 0.858761 0.000000 0.000000 9 H 0.000000 0.000000 0.846229 0.000000 10 H 0.000000 0.000000 0.000000 0.846234 Mulliken charges: 1 1 C -0.331114 2 H 0.148833 3 C -0.112725 4 H 0.141231 5 C -0.331118 6 H 0.148809 7 C -0.112692 8 H 0.141239 9 H 0.153771 10 H 0.153766 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028510 3 C 0.028506 5 C -0.028544 7 C 0.028547 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.1421 Z= 0.0004 Tot= 0.1421 N-N= 7.061319282893D+01 E-N=-1.143466015402D+02 KE=-1.311243681791D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034346 -1.013653 2 O -0.941964 -0.919907 3 O -0.802835 -0.789269 4 O -0.683145 -0.673603 5 O -0.614242 -0.577727 6 O -0.544838 -0.475419 7 O -0.536668 -0.498249 8 O -0.471848 -0.460870 9 O -0.434998 -0.423340 10 O -0.413359 -0.383764 11 O -0.358979 -0.340417 12 V 0.019419 -0.241467 13 V 0.063604 -0.213461 14 V 0.159985 -0.164468 15 V 0.195755 -0.190115 16 V 0.210856 -0.215901 17 V 0.214469 -0.145007 18 V 0.217513 -0.160831 19 V 0.232865 -0.178410 20 V 0.233333 -0.205482 21 V 0.235919 -0.192385 22 V 0.242650 -0.195007 Total kinetic energy from orbitals=-1.311243681791D+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 -0.000003782 0.000002423 -0.000119401 2 1 -0.000010906 0.000022791 0.000039917 3 6 -0.000036251 0.000032917 0.000108121 4 1 0.000003987 -0.000017243 -0.000040766 5 6 0.000074164 0.000131176 0.000064063 6 1 0.000000801 0.000003963 -0.000002592 7 6 0.000015998 -0.000119537 -0.000014334 8 1 0.000006513 0.000010153 -0.000021274 9 1 -0.000000045 -0.000023925 0.000023675 10 1 -0.000050479 -0.000042718 -0.000037408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131176 RMS 0.000052173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083823 RMS 0.000033878 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 --- 0.01153 0.02121 0.02121 0.02969 0.02969 Eigenvalues --- 0.02969 0.02969 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34385 0.34387 0.35648 0.35864 0.35877 Eigenvalues --- 0.35976 0.35981 0.58689 0.58698 RFO step: Lambda=-3.46473722D-07 EMin= 1.15257753D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00061895 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04111 0.00000 0.00000 0.00001 0.00001 2.04112 R2 2.51986 0.00000 0.00000 0.00000 0.00000 2.51985 R3 2.04295 0.00003 0.00000 0.00008 0.00008 2.04304 R4 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 R5 2.77936 0.00004 0.00000 0.00012 0.00012 2.77948 R6 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R7 2.51993 -0.00006 0.00000 -0.00010 -0.00010 2.51983 R8 2.04274 0.00007 0.00000 0.00019 0.00019 2.04293 R9 2.06682 0.00000 0.00000 0.00001 0.00001 2.06683 A1 2.15135 -0.00001 0.00000 -0.00008 -0.00008 2.15126 A2 1.97708 0.00000 0.00000 -0.00001 -0.00001 1.97707 A3 2.15474 0.00001 0.00000 0.00008 0.00008 2.15482 A4 2.12034 -0.00004 0.00000 -0.00018 -0.00018 2.12016 A5 2.16633 0.00007 0.00000 0.00032 0.00032 2.16665 A6 1.99642 -0.00003 0.00000 -0.00013 -0.00013 1.99629 A7 2.15105 0.00002 0.00000 0.00012 0.00012 2.15117 A8 1.97681 0.00002 0.00000 0.00016 0.00016 1.97697 A9 2.15530 -0.00004 0.00000 -0.00028 -0.00028 2.15502 A10 2.16624 0.00008 0.00000 0.00038 0.00038 2.16661 A11 1.99652 -0.00004 0.00000 -0.00019 -0.00019 1.99633 A12 2.12036 -0.00004 0.00000 -0.00020 -0.00020 2.12016 D1 0.00377 -0.00005 0.00000 -0.00192 -0.00192 0.00186 D2 3.12983 -0.00003 0.00000 -0.00077 -0.00077 3.12906 D3 -3.13133 0.00000 0.00000 -0.00022 -0.00022 -3.13154 D4 -0.00527 0.00002 0.00000 0.00093 0.00093 -0.00434 D5 0.77748 0.00000 0.00000 0.00011 0.00011 0.77759 D6 -2.37692 -0.00002 0.00000 -0.00088 -0.00088 -2.37780 D7 -2.37866 0.00002 0.00000 0.00118 0.00118 -2.37748 D8 0.75013 0.00000 0.00000 0.00019 0.00019 0.75032 D9 3.12930 -0.00001 0.00000 -0.00065 -0.00065 3.12865 D10 0.00138 0.00001 0.00000 0.00041 0.00041 0.00179 D11 -0.00456 0.00000 0.00000 -0.00029 -0.00029 -0.00485 D12 -3.13248 0.00002 0.00000 0.00077 0.00077 -3.13171 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001688 0.001800 YES RMS Displacement 0.000619 0.001200 YES Predicted change in Energy=-1.732473D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3335 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0811 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0937 -DE/DX = 0.0 ! ! R5 R(3,7) 1.4708 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3335 -DE/DX = -0.0001 ! ! R8 R(5,10) 1.081 -DE/DX = 0.0001 ! ! R9 R(7,8) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.2631 -DE/DX = 0.0 ! ! A2 A(2,1,9) 113.2785 -DE/DX = 0.0 ! ! A3 A(3,1,9) 123.4575 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.4867 -DE/DX = 0.0 ! ! A5 A(1,3,7) 124.1217 -DE/DX = 0.0001 ! ! A6 A(4,3,7) 114.3863 -DE/DX = 0.0 ! ! A7 A(6,5,7) 123.2461 -DE/DX = 0.0 ! ! A8 A(6,5,10) 113.2629 -DE/DX = 0.0 ! ! A9 A(7,5,10) 123.4897 -DE/DX = 0.0 ! ! A10 A(3,7,5) 124.1162 -DE/DX = 0.0001 ! ! A11 A(3,7,8) 114.392 -DE/DX = 0.0 ! ! A12 A(5,7,8) 121.4877 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.2163 -DE/DX = -0.0001 ! ! D2 D(2,1,3,7) 179.3262 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) -179.4118 -DE/DX = 0.0 ! ! D4 D(9,1,3,7) -0.3018 -DE/DX = 0.0 ! ! D5 D(1,3,7,5) 44.5461 -DE/DX = 0.0 ! ! D6 D(1,3,7,8) -136.1875 -DE/DX = 0.0 ! ! D7 D(4,3,7,5) -136.2872 -DE/DX = 0.0 ! ! D8 D(4,3,7,8) 42.9792 -DE/DX = 0.0 ! ! D9 D(6,5,7,3) 179.2956 -DE/DX = 0.0 ! ! D10 D(6,5,7,8) 0.0791 -DE/DX = 0.0 ! ! D11 D(10,5,7,3) -0.2613 -DE/DX = 0.0 ! ! D12 D(10,5,7,8) -179.4778 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128247 1.347403 0.000000 2 1 0 -2.185565 1.366273 -0.219902 3 6 0 -0.309889 2.368912 -0.254758 4 1 0 -0.676376 3.296013 -0.704677 5 6 0 1.947411 1.347399 -0.204674 6 1 0 3.004836 1.366851 0.014866 7 6 0 1.129034 2.369049 0.049661 8 1 0 1.495196 3.295702 0.500720 9 1 0 -0.802300 0.420933 0.451832 10 1 0 1.622174 0.420845 -0.656580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080108 0.000000 3 C 1.333451 2.127125 0.000000 4 H 2.120811 2.497309 1.093735 0.000000 5 C 3.082461 4.133047 2.478185 3.306260 0.000000 6 H 4.133155 5.195708 3.473359 4.217906 1.080150 7 C 2.478214 3.473441 1.470772 2.165131 1.333490 8 H 3.305910 4.217819 2.165183 2.483688 2.120840 9 H 1.081083 1.805081 2.129873 3.101525 2.974937 10 H 2.975638 3.947581 2.772958 3.681336 1.080972 6 7 8 9 10 6 H 0.000000 7 C 2.127027 0.000000 8 H 2.497105 1.093716 0.000000 9 H 3.947149 2.772535 3.680377 0.000000 10 H 1.804860 2.130132 3.101656 2.665830 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 -1.537841 -0.478037 0.102412 2 1 0 -2.595159 -0.459167 -0.117490 3 6 0 -0.719483 0.543472 -0.152346 4 1 0 -1.085970 1.470573 -0.602265 5 6 0 1.537817 -0.478041 -0.102262 6 1 0 2.595242 -0.458589 0.117278 7 6 0 0.719440 0.543609 0.152073 8 1 0 1.085602 1.470262 0.603132 9 1 0 -1.211894 -1.404507 0.554244 10 1 0 1.212580 -1.404595 -0.554168 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5006448 5.5978239 4.6186508 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C4H6|PTH115|09-Feb-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-1.12824674,1.34740258,0.|H,-2.18556 474,1.36627258,-0.219902|C,-0.30988874,2.36891158,-0.254758|H,-0.67637 574,3.29601258,-0.704677|C,1.94741126,1.34739858,-0.204674|H,3.0048362 6,1.36685058,0.014866|C,1.12903426,2.36904858,0.049661|H,1.49519626,3. 29570158,0.50072|H,-0.80229974,0.42093258,0.451832|H,1.62217426,0.4208 4458,-0.65658||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464524|RMSD=5. 154e-009|RMSF=5.217e-005|Dipole=0.0001272,0.0559145,0.0001571|PG=C01 [ X(C4H6)]||@ THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 15:02:38 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\PTH115-BUTADIENE1-PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.12824674,1.34740258,0. H,0,-2.18556474,1.36627258,-0.219902 C,0,-0.30988874,2.36891158,-0.254758 H,0,-0.67637574,3.29601258,-0.704677 C,0,1.94741126,1.34739858,-0.204674 H,0,3.00483626,1.36685058,0.014866 C,0,1.12903426,2.36904858,0.049661 H,0,1.49519626,3.29570158,0.50072 H,0,-0.80229974,0.42093258,0.451832 H,0,1.62217426,0.42084458,-0.65658 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3335 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0811 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.4708 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3335 calculate D2E/DX2 analytically ! ! R8 R(5,10) 1.081 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0937 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.2631 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 113.2785 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 123.4575 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4867 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 124.1217 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 114.3863 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 123.2461 calculate D2E/DX2 analytically ! ! A8 A(6,5,10) 113.2629 calculate D2E/DX2 analytically ! ! A9 A(7,5,10) 123.4897 calculate D2E/DX2 analytically ! ! A10 A(3,7,5) 124.1162 calculate D2E/DX2 analytically ! ! A11 A(3,7,8) 114.392 calculate D2E/DX2 analytically ! ! A12 A(5,7,8) 121.4877 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.2163 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 179.3262 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) -179.4118 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,7) -0.3018 calculate D2E/DX2 analytically ! ! D5 D(1,3,7,5) 44.5461 calculate D2E/DX2 analytically ! ! D6 D(1,3,7,8) -136.1875 calculate D2E/DX2 analytically ! ! D7 D(4,3,7,5) -136.2872 calculate D2E/DX2 analytically ! ! D8 D(4,3,7,8) 42.9792 calculate D2E/DX2 analytically ! ! D9 D(6,5,7,3) 179.2956 calculate D2E/DX2 analytically ! ! D10 D(6,5,7,8) 0.0791 calculate D2E/DX2 analytically ! ! D11 D(10,5,7,3) -0.2613 calculate D2E/DX2 analytically ! ! D12 D(10,5,7,8) -179.4778 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 -1.128247 1.347403 0.000000 2 1 0 -2.185565 1.366273 -0.219902 3 6 0 -0.309889 2.368912 -0.254758 4 1 0 -0.676376 3.296013 -0.704677 5 6 0 1.947411 1.347399 -0.204674 6 1 0 3.004836 1.366851 0.014866 7 6 0 1.129034 2.369049 0.049661 8 1 0 1.495196 3.295702 0.500720 9 1 0 -0.802300 0.420933 0.451832 10 1 0 1.622174 0.420845 -0.656580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080108 0.000000 3 C 1.333451 2.127125 0.000000 4 H 2.120811 2.497309 1.093735 0.000000 5 C 3.082461 4.133047 2.478185 3.306260 0.000000 6 H 4.133155 5.195708 3.473359 4.217906 1.080150 7 C 2.478214 3.473441 1.470772 2.165131 1.333490 8 H 3.305910 4.217819 2.165183 2.483688 2.120840 9 H 1.081083 1.805081 2.129873 3.101525 2.974937 10 H 2.975638 3.947581 2.772958 3.681336 1.080972 6 7 8 9 10 6 H 0.000000 7 C 2.127027 0.000000 8 H 2.497105 1.093716 0.000000 9 H 3.947149 2.772535 3.680377 0.000000 10 H 1.804860 2.130132 3.101656 2.665830 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 -1.537841 -0.478037 0.102412 2 1 0 -2.595159 -0.459167 -0.117490 3 6 0 -0.719483 0.543472 -0.152346 4 1 0 -1.085970 1.470573 -0.602265 5 6 0 1.537817 -0.478041 -0.102262 6 1 0 2.595242 -0.458589 0.117278 7 6 0 0.719440 0.543609 0.152073 8 1 0 1.085602 1.470262 0.603132 9 1 0 -1.211894 -1.404507 0.554244 10 1 0 1.212580 -1.404595 -0.554168 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5006448 5.5978239 4.6186508 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.906098169739 -0.903358996232 0.193531073657 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 -4.904139628788 -0.867700070228 -0.222023482417 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 -1.359625870225 1.027013415584 -0.287891776504 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 -2.052186112226 2.778980331662 -1.138115468486 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 2.906053128680 -0.903365955541 -0.193246732865 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 4.904296780955 -0.866606796660 0.221623742349 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 1.359544526058 1.027272588580 0.287376763142 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 2.051490245678 2.778393050180 1.139754742916 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -2.290147425289 -2.654133503024 1.047369811731 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 2.291444451030 -2.654299326275 -1.047225310673 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 70.6131928289 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\PTH115-BUTADIENE1-PM6.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=887893. 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) = 0.464524382873E-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=4.16D-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=3.59D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.13D-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=3.42D-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=6.73D-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 -- -1.03435 -0.94196 -0.80283 -0.68314 -0.61424 Alpha occ. eigenvalues -- -0.54484 -0.53667 -0.47185 -0.43500 -0.41336 Alpha occ. eigenvalues -- -0.35898 Alpha virt. eigenvalues -- 0.01942 0.06360 0.15999 0.19576 0.21086 Alpha virt. eigenvalues -- 0.21447 0.21751 0.23287 0.23333 0.23592 Alpha virt. eigenvalues -- 0.24265 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03435 -0.94196 -0.80283 -0.68314 -0.61424 1 1 C 1S 0.36787 -0.47755 0.37307 -0.22779 -0.04142 2 1PX 0.11685 -0.02847 -0.10591 0.12931 0.34828 3 1PY 0.10339 -0.09705 -0.13118 0.29629 -0.14070 4 1PZ -0.02207 0.02771 0.01876 -0.11751 0.09460 5 2 H 1S 0.12216 -0.21094 0.22884 -0.17468 -0.25335 6 3 C 1S 0.50837 -0.32403 -0.28406 0.30972 0.00222 7 1PX 0.05425 0.22626 -0.23228 -0.14601 0.29136 8 1PY -0.08931 0.10316 -0.23141 0.13403 -0.30495 9 1PZ 0.03977 -0.01375 0.01208 -0.12936 0.11772 10 4 H 1S 0.18130 -0.13801 -0.19876 0.27759 -0.26570 11 5 C 1S 0.36782 0.47762 0.37306 0.22773 -0.04139 12 1PX -0.11682 -0.02844 0.10597 0.12937 -0.34821 13 1PY 0.10340 0.09707 -0.13121 -0.29633 -0.14069 14 1PZ 0.02203 0.02763 -0.01885 -0.11757 -0.09461 15 6 H 1S 0.12216 0.21099 0.22882 0.17461 -0.25334 16 7 C 1S 0.50834 0.32405 -0.28416 -0.30964 0.00220 17 1PX -0.05429 0.22626 0.23227 -0.14608 -0.29127 18 1PY -0.08934 -0.10319 -0.23134 -0.13387 -0.30493 19 1PZ -0.03966 -0.01367 -0.01216 -0.12950 -0.11793 20 8 H 1S 0.18130 0.13801 -0.19880 -0.27755 -0.26569 21 9 H 1S 0.14544 -0.17414 0.22757 -0.26511 0.14753 22 10 H 1S 0.14540 0.17419 0.22766 0.26520 0.14742 6 7 8 9 10 O O O O O Eigenvalues -- -0.54484 -0.53667 -0.47185 -0.43500 -0.41336 1 1 C 1S -0.01895 0.01261 -0.01541 -0.00796 -0.04571 2 1PX 0.15615 0.44838 0.19221 -0.31075 -0.14356 3 1PY 0.40283 0.07173 -0.38424 0.11551 0.06738 4 1PZ -0.16560 0.15132 0.08646 -0.12794 0.42716 5 2 H 1S -0.09523 -0.32548 -0.17124 0.27259 0.01890 6 3 C 1S 0.00871 0.05349 0.08185 0.05070 0.02525 7 1PX -0.31034 -0.04399 0.06035 0.40099 -0.08495 8 1PY -0.30647 -0.24134 0.20704 -0.14890 0.32629 9 1PZ 0.00023 0.24781 -0.24950 0.11058 0.39031 10 4 H 1S -0.11294 -0.17832 0.25731 -0.23426 0.14491 11 5 C 1S -0.01885 -0.01264 0.01541 -0.00815 0.04583 12 1PX -0.15592 0.44829 0.19260 0.31123 -0.14267 13 1PY 0.40289 -0.07187 0.38434 0.11534 -0.06694 14 1PZ 0.16558 0.15122 0.08630 0.12670 0.42744 15 6 H 1S -0.09492 0.32536 0.17166 0.27269 -0.01813 16 7 C 1S 0.00855 -0.05362 -0.08179 0.05078 -0.02534 17 1PX 0.31034 -0.04395 0.05999 -0.40079 -0.08626 18 1PY -0.30646 0.24151 -0.20688 -0.14755 -0.32687 19 1PZ -0.00027 0.24792 -0.24983 -0.11151 0.38974 20 8 H 1S -0.11302 0.17852 -0.25752 -0.23346 -0.14560 21 9 H 1S -0.27099 0.09256 0.31054 -0.21720 0.04596 22 10 H 1S -0.27112 -0.09227 -0.31063 -0.21675 -0.04664 11 12 13 14 15 O V V V V Eigenvalues -- -0.35898 0.01942 0.06360 0.15999 0.19576 1 1 C 1S -0.02291 0.02414 0.03288 -0.00361 -0.08199 2 1PX 0.07078 -0.07691 0.10651 0.13607 -0.01755 3 1PY -0.23476 0.23112 -0.13197 -0.00070 -0.29759 4 1PZ -0.49371 0.48054 -0.40999 0.03070 0.09056 5 2 H 1S 0.01035 -0.00749 -0.01019 0.21657 0.08773 6 3 C 1S 0.00563 -0.00890 -0.00709 0.27181 -0.03602 7 1PX 0.07208 0.08594 -0.09142 0.57621 -0.04520 8 1PY -0.11043 -0.16842 0.21590 -0.02075 -0.35091 9 1PZ -0.41750 -0.41349 0.49340 0.12121 0.20102 10 4 H 1S 0.06055 -0.04704 -0.05985 0.05915 0.39838 11 5 C 1S -0.02268 -0.02395 0.03297 0.00352 -0.08208 12 1PX -0.07074 -0.07687 -0.10637 0.13619 0.01752 13 1PY -0.23454 -0.23109 -0.13196 0.00063 -0.29739 14 1PZ 0.49387 0.48068 0.40987 0.03065 -0.09029 15 6 H 1S 0.01036 0.00734 -0.01031 -0.21662 0.08790 16 7 C 1S 0.00536 0.00908 -0.00677 -0.27173 -0.03591 17 1PX -0.07219 0.08611 0.09153 0.57627 0.04506 18 1PY -0.11069 0.16868 0.21612 0.02063 -0.35056 19 1PZ 0.41743 -0.41347 -0.49318 0.12124 -0.20123 20 8 H 1S 0.06049 0.04687 -0.06014 -0.05905 0.39817 21 9 H 1S 0.00867 0.00158 0.00260 -0.09530 -0.25147 22 10 H 1S 0.00850 -0.00156 0.00261 0.09525 -0.25114 16 17 18 19 20 V V V V V Eigenvalues -- 0.21086 0.21447 0.21751 0.23287 0.23333 1 1 C 1S -0.08000 0.18985 0.09310 0.17495 0.40804 2 1PX -0.08026 0.22484 0.44287 -0.37015 -0.12193 3 1PY 0.18131 0.36139 0.12786 0.07756 0.09286 4 1PZ -0.10736 -0.11650 0.04448 -0.10361 -0.05769 5 2 H 1S -0.04487 0.02245 0.34961 -0.45747 -0.39576 6 3 C 1S 0.24609 -0.38943 -0.26778 0.04448 -0.23200 7 1PX 0.04751 0.15121 0.17656 0.22106 0.20664 8 1PY 0.29815 0.22580 0.14667 -0.12049 0.03809 9 1PZ -0.07826 -0.03304 -0.04456 0.08809 0.00937 10 4 H 1S -0.43724 0.14883 0.10997 0.14813 0.18510 11 5 C 1S 0.08008 -0.19074 0.09183 -0.18019 0.40556 12 1PX -0.08128 0.22737 -0.44189 -0.37115 0.11739 13 1PY -0.18109 -0.36191 0.12607 -0.07900 0.09191 14 1PZ -0.10735 -0.11609 -0.04500 -0.10419 0.05618 15 6 H 1S 0.04586 -0.02413 0.34979 0.46203 -0.38986 16 7 C 1S -0.24691 0.39076 -0.26516 -0.04120 -0.23242 17 1PX 0.04713 0.15210 -0.17544 0.22384 -0.20370 18 1PY -0.29794 -0.22701 0.14654 0.11988 0.03947 19 1PZ -0.07874 -0.03317 0.04457 0.08826 -0.00843 20 8 H 1S 0.43794 -0.14906 0.10780 -0.15066 0.18324 21 9 H 1S 0.30181 0.13506 -0.13415 0.08421 -0.14980 22 10 H 1S -0.30208 -0.13396 -0.13434 -0.08211 -0.15076 21 22 V V Eigenvalues -- 0.23592 0.24265 1 1 C 1S -0.20296 0.37762 2 1PX -0.07853 0.06701 3 1PY 0.30169 -0.14890 4 1PZ -0.14585 0.06846 5 2 H 1S 0.02562 -0.16839 6 3 C 1S -0.17851 0.01318 7 1PX 0.11189 0.02066 8 1PY -0.15773 0.28323 9 1PZ 0.10923 -0.08033 10 4 H 1S 0.27941 -0.20717 11 5 C 1S -0.20202 -0.37817 12 1PX 0.07807 0.06681 13 1PY 0.30181 0.14959 14 1PZ 0.14593 0.06894 15 6 H 1S 0.02523 0.16869 16 7 C 1S -0.17871 -0.01359 17 1PX -0.11203 0.02046 18 1PY -0.15663 -0.28339 19 1PZ -0.10918 -0.08066 20 8 H 1S 0.27884 0.20767 21 9 H 1S 0.42563 -0.40809 22 10 H 1S 0.42503 0.40910 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX -0.03932 1.09651 3 1PY -0.05130 -0.04586 1.06592 4 1PZ 0.01002 0.02899 -0.02945 1.04949 5 2 H 1S 0.55679 -0.79038 0.04278 -0.17578 0.85117 6 3 C 1S 0.32540 0.32326 0.38971 -0.09293 -0.01423 7 1PX -0.30024 -0.11360 -0.39564 -0.05557 -0.00116 8 1PY -0.39596 -0.40480 -0.19175 0.40195 0.00988 9 1PZ 0.09621 -0.05745 0.39959 0.79979 -0.00292 10 4 H 1S -0.00799 -0.00467 -0.02164 0.01328 -0.02231 11 5 C 1S -0.01063 -0.01280 0.01818 0.03160 0.00387 12 1PX 0.01280 0.00767 0.00478 0.00021 -0.00208 13 1PY 0.01822 -0.00476 0.04762 0.09508 -0.00701 14 1PZ -0.03168 0.00019 -0.09515 -0.13948 0.01004 15 6 H 1S 0.00388 0.00208 -0.00700 -0.00999 0.00860 16 7 C 1S -0.00454 -0.01839 0.00052 -0.01509 0.05261 17 1PX 0.01081 0.02876 0.00662 -0.00269 -0.07809 18 1PY 0.00784 -0.00179 -0.01071 -0.03006 -0.00598 19 1PZ 0.00457 0.02114 0.01220 -0.01011 -0.01768 20 8 H 1S 0.03268 0.04103 0.00365 -0.07031 -0.01134 21 9 H 1S 0.55357 0.27067 -0.68619 0.34043 -0.00047 22 10 H 1S 0.00228 0.00958 -0.00110 -0.00728 -0.00278 6 7 8 9 10 6 3 C 1S 1.10586 7 1PX -0.01171 0.97878 8 1PY 0.05835 -0.02667 1.03799 9 1PZ -0.02522 0.00899 -0.03109 0.99009 10 4 H 1S 0.56279 -0.27326 0.68040 -0.32704 0.85877 11 5 C 1S -0.00453 -0.01080 0.00785 -0.00457 0.03272 12 1PX 0.01838 0.02876 0.00179 0.02113 -0.04104 13 1PY 0.00050 -0.00665 -0.01068 -0.01220 0.00368 14 1PZ 0.01514 -0.00263 0.03006 -0.01007 0.07027 15 6 H 1S 0.05261 0.07809 -0.00598 0.01768 -0.01136 16 7 C 1S 0.26144 0.46085 -0.02285 0.10651 -0.02063 17 1PX -0.46085 -0.63717 0.02221 -0.18299 0.02970 18 1PY -0.02290 -0.02228 0.09251 -0.01958 0.01339 19 1PZ -0.10659 -0.18301 0.01950 0.18122 -0.01617 20 8 H 1S -0.02064 -0.02971 0.01336 0.01620 -0.00239 21 9 H 1S 0.00428 0.01144 0.01449 -0.00343 0.08889 22 10 H 1S -0.01915 -0.02847 0.00011 -0.00392 0.00639 11 12 13 14 15 11 5 C 1S 1.11919 12 1PX 0.03926 1.09652 13 1PY -0.05134 0.04587 1.06585 14 1PZ -0.00987 0.02897 0.02952 1.04956 15 6 H 1S 0.55670 0.79044 0.04314 0.17573 0.85119 16 7 C 1S 0.32539 -0.32324 0.38982 0.09241 -0.01422 17 1PX 0.30022 -0.11364 0.39574 -0.05596 0.00120 18 1PY -0.39610 0.40493 -0.19169 -0.40205 0.00991 19 1PZ -0.09587 -0.05747 -0.39933 0.79974 0.00282 20 8 H 1S -0.00801 0.00465 -0.02170 -0.01312 -0.02232 21 9 H 1S 0.00229 -0.00960 -0.00112 0.00729 -0.00278 22 10 H 1S 0.55365 -0.27032 -0.68623 -0.34052 -0.00043 16 17 18 19 20 16 7 C 1S 1.10588 17 1PX 0.01173 0.97879 18 1PY 0.05843 0.02667 1.03793 19 1PZ 0.02509 0.00894 0.03112 0.99009 20 8 H 1S 0.56284 0.27307 0.68019 0.32754 0.85876 21 9 H 1S -0.01916 0.02849 0.00011 0.00393 0.00640 22 10 H 1S 0.00426 -0.01144 0.01454 0.00339 0.08888 21 22 21 9 H 1S 0.84623 22 10 H 1S 0.01507 0.84623 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09651 3 1PY 0.00000 0.00000 1.06592 4 1PZ 0.00000 0.00000 0.00000 1.04949 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85117 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.10586 7 1PX 0.00000 0.97878 8 1PY 0.00000 0.00000 1.03799 9 1PZ 0.00000 0.00000 0.00000 0.99009 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.11919 12 1PX 0.00000 1.09652 13 1PY 0.00000 0.00000 1.06585 14 1PZ 0.00000 0.00000 0.00000 1.04956 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85119 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.10588 17 1PX 0.00000 0.97879 18 1PY 0.00000 0.00000 1.03793 19 1PZ 0.00000 0.00000 0.00000 0.99009 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85876 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 0.84623 22 10 H 1S 0.00000 0.84623 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09651 3 1PY 1.06592 4 1PZ 1.04949 5 2 H 1S 0.85117 6 3 C 1S 1.10586 7 1PX 0.97878 8 1PY 1.03799 9 1PZ 0.99009 10 4 H 1S 0.85877 11 5 C 1S 1.11919 12 1PX 1.09652 13 1PY 1.06585 14 1PZ 1.04956 15 6 H 1S 0.85119 16 7 C 1S 1.10588 17 1PX 0.97879 18 1PY 1.03793 19 1PZ 0.99009 20 8 H 1S 0.85876 21 9 H 1S 0.84623 22 10 H 1S 0.84623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331114 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851167 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112725 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858769 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331118 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851191 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.112692 0.000000 0.000000 0.000000 8 H 0.000000 0.858761 0.000000 0.000000 9 H 0.000000 0.000000 0.846229 0.000000 10 H 0.000000 0.000000 0.000000 0.846234 Mulliken charges: 1 1 C -0.331114 2 H 0.148833 3 C -0.112725 4 H 0.141231 5 C -0.331118 6 H 0.148809 7 C -0.112692 8 H 0.141239 9 H 0.153771 10 H 0.153766 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028510 3 C 0.028506 5 C -0.028544 7 C 0.028547 APT charges: 1 1 C -0.427422 2 H 0.195542 3 C -0.085426 4 H 0.149174 5 C -0.427434 6 H 0.195481 7 C -0.085361 8 H 0.149155 9 H 0.168110 10 H 0.168163 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063769 3 C 0.063748 5 C -0.063790 7 C 0.063794 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.1421 Z= 0.0004 Tot= 0.1421 N-N= 7.061319282893D+01 E-N=-1.143466015429D+02 KE=-1.311243681723D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034346 -1.013653 2 O -0.941963 -0.919907 3 O -0.802835 -0.789269 4 O -0.683145 -0.673603 5 O -0.614242 -0.577727 6 O -0.544838 -0.475419 7 O -0.536668 -0.498249 8 O -0.471848 -0.460870 9 O -0.434998 -0.423340 10 O -0.413359 -0.383764 11 O -0.358979 -0.340417 12 V 0.019419 -0.241467 13 V 0.063604 -0.213461 14 V 0.159985 -0.164468 15 V 0.195755 -0.190115 16 V 0.210856 -0.215901 17 V 0.214469 -0.145007 18 V 0.217513 -0.160831 19 V 0.232865 -0.178410 20 V 0.233333 -0.205482 21 V 0.235919 -0.192385 22 V 0.242650 -0.195007 Total kinetic energy from orbitals=-1.311243681723D+01 Exact polarizability: 50.183 -0.006 36.616 -3.209 -0.006 11.226 Approx polarizability: 30.356 -0.004 29.182 -1.596 -0.005 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 --- -5.1023 -3.7125 -0.0916 0.1292 0.2077 5.9676 Low frequencies --- 78.2015 281.9990 431.2401 Diagonal vibrational polarizability: 1.8292427 2.9833461 5.6203263 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 -- 78.2003 281.9989 431.2400 Red. masses -- 1.6789 2.2361 1.3823 Frc consts -- 0.0060 0.1048 0.1515 IR Inten -- 0.1984 0.7306 7.4128 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 -0.08 0.20 -0.05 0.02 0.04 0.02 0.04 2 1 0.04 -0.05 0.07 0.22 -0.35 -0.07 -0.04 0.02 0.49 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 6 0.02 0.06 -0.11 -0.02 0.08 0.08 -0.05 -0.07 -0.07 8 1 0.15 0.17 -0.44 0.03 -0.04 0.24 -0.12 -0.16 0.20 9 1 0.17 -0.18 -0.39 0.38 0.11 0.22 0.27 -0.07 -0.29 10 1 -0.17 -0.18 0.39 -0.38 0.11 -0.22 0.27 0.07 -0.29 4 5 6 A A A Frequencies -- 601.5658 675.0821 915.3442 Red. masses -- 1.7117 1.3264 1.5072 Frc consts -- 0.3650 0.3562 0.7440 IR Inten -- 1.8364 0.5680 4.9825 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.02 -0.02 -0.02 -0.01 0.12 -0.01 0.03 2 1 0.11 -0.38 -0.29 0.08 -0.17 -0.52 0.13 0.52 -0.16 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 0.01 -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 6 -0.09 -0.14 0.02 0.03 0.02 -0.11 -0.08 -0.01 -0.02 8 1 0.02 -0.12 -0.07 0.08 -0.01 -0.08 0.02 -0.06 0.03 9 1 0.27 0.24 0.28 -0.15 0.12 0.36 -0.36 -0.16 -0.02 10 1 0.27 -0.24 0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 7 8 9 A A A Frequencies -- 935.3112 972.9558 1038.6029 Red. masses -- 1.1659 1.3855 1.5461 Frc consts -- 0.6009 0.7728 0.9826 IR Inten -- 29.0657 4.7929 38.8510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 0.02 0.02 0.10 -0.03 0.04 2 1 -0.06 -0.03 0.23 0.03 -0.02 -0.08 0.12 0.42 -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 6 -0.01 -0.02 0.07 -0.05 -0.05 0.11 -0.07 -0.08 0.00 8 1 0.20 0.19 -0.54 0.05 0.26 -0.60 -0.19 0.08 -0.20 9 1 0.15 -0.05 -0.22 0.00 0.10 0.20 -0.34 -0.20 -0.09 10 1 0.15 0.05 -0.22 0.00 0.10 -0.20 -0.34 0.20 -0.09 10 11 12 A A A Frequencies -- 1045.0570 1046.7536 1136.9145 Red. masses -- 1.3424 1.3383 1.6098 Frc consts -- 0.8638 0.8639 1.2259 IR Inten -- 18.0705 134.7066 0.0651 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.11 -0.03 0.05 0.10 0.02 0.05 -0.02 2 1 -0.09 0.17 0.42 0.08 -0.22 -0.42 0.04 -0.04 -0.01 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 -0.44 0.07 0.21 -0.41 -0.04 -0.03 0.01 7 6 0.01 0.01 -0.03 0.01 0.02 -0.03 -0.11 -0.06 -0.09 8 1 0.02 0.00 -0.02 0.02 0.02 -0.04 -0.61 0.11 0.00 9 1 -0.09 0.19 0.45 0.13 -0.18 -0.47 0.26 0.12 0.00 10 1 0.09 0.20 -0.47 0.13 0.17 -0.45 -0.27 0.12 0.00 13 14 15 A A A Frequencies -- 1259.2471 1285.9489 1328.6041 Red. masses -- 1.1427 1.3868 1.0874 Frc consts -- 1.0676 1.3512 1.1309 IR Inten -- 0.3142 0.2086 10.8997 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.03 0.02 -0.06 0.02 0.02 0.03 -0.01 2 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 -0.03 -0.46 0.18 3 6 -0.04 0.01 -0.03 -0.10 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 -0.04 -0.03 0.46 0.18 7 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 0.03 -0.03 0.00 8 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 -0.14 0.04 -0.02 9 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 -0.46 -0.15 -0.04 10 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 -0.46 0.15 -0.04 16 17 18 A A A Frequencies -- 1350.5189 1778.2297 1789.1476 Red. masses -- 1.2731 8.4032 9.0929 Frc consts -- 1.3681 15.6556 17.1492 IR Inten -- 24.5208 2.3287 0.9376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 0.24 0.30 -0.07 -0.24 -0.29 0.07 2 1 0.02 0.49 -0.20 0.20 -0.03 0.08 -0.19 -0.01 -0.02 3 6 -0.08 0.00 -0.02 -0.26 -0.33 0.07 0.38 0.29 -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 -0.28 -0.07 6 1 -0.02 0.49 0.20 0.20 0.03 0.08 0.19 -0.01 0.02 7 6 0.08 0.00 0.02 -0.27 0.33 0.07 -0.37 0.28 0.05 8 1 -0.09 0.06 0.00 0.23 0.06 0.10 -0.01 0.20 0.09 9 1 0.43 0.12 0.04 -0.11 0.16 -0.10 0.11 -0.18 0.08 10 1 -0.42 0.12 -0.04 -0.11 -0.16 -0.10 -0.10 -0.18 -0.08 19 20 21 A A A Frequencies -- 2721.6944 2723.7258 2746.6415 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7150 4.7349 4.8131 IR Inten -- 34.5851 0.0481 73.9215 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 -0.04 0.03 -0.02 -0.03 0.02 -0.01 2 1 -0.39 -0.02 -0.07 0.42 0.02 0.08 0.29 0.01 0.05 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 -0.11 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 -0.38 0.02 -0.07 -0.43 0.02 -0.08 0.30 -0.01 0.05 7 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 -0.04 -0.02 8 1 0.13 0.33 0.16 0.12 0.30 0.14 0.19 0.50 0.24 9 1 -0.11 0.39 -0.18 0.11 -0.38 0.18 0.05 -0.21 0.10 10 1 -0.10 -0.38 -0.18 -0.11 -0.39 -0.18 0.05 0.21 0.10 22 23 24 A A A Frequencies -- 2752.7152 2784.7306 2790.7720 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8456 4.8202 4.8386 IR Inten -- 127.9685 140.2496 75.2288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 -0.03 -0.04 0.01 -0.03 -0.03 0.01 2 1 0.24 0.01 0.05 0.49 -0.01 0.10 0.48 -0.01 0.10 3 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.20 -0.52 0.25 -0.01 0.04 -0.02 0.00 0.02 -0.01 5 6 0.03 0.02 0.01 -0.03 0.03 0.01 0.03 -0.04 -0.01 6 1 -0.25 0.01 -0.05 0.48 0.01 0.10 -0.49 -0.01 -0.10 7 6 0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.20 -0.53 -0.26 -0.01 -0.04 -0.02 0.00 0.02 0.01 9 1 0.05 -0.20 0.09 -0.15 0.43 -0.21 -0.15 0.42 -0.21 10 1 -0.05 -0.20 -0.09 -0.15 -0.42 -0.21 0.15 0.43 0.21 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.93893 322.40050 390.75074 X 0.99998 -0.00001 0.00663 Y 0.00001 1.00000 0.00006 Z -0.00663 -0.00006 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03187 0.26865 0.22166 Rotational constants (GHZ): 21.50064 5.59782 4.61865 Zero-point vibrational energy 206182.4 (Joules/Mol) 49.27877 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.51 405.73 620.46 865.52 971.29 (Kelvin) 1316.97 1345.70 1399.86 1494.32 1503.60 1506.04 1635.76 1811.77 1850.19 1911.56 1943.09 2558.47 2574.18 3915.91 3918.83 3951.80 3960.54 4006.60 4015.29 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083447 Thermal correction to Enthalpy= 0.084391 Thermal correction to Gibbs Free Energy= 0.051316 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130844 Sum of electronic and thermal Free Energies= 0.097768 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.169 69.614 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.873 Vibrational 50.586 10.207 7.857 Vibration 1 0.600 1.964 3.936 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.855 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249182D-23 -23.603483 -54.349028 Total V=0 0.329658D+13 12.518064 28.823908 Vib (Bot) 0.433440D-35 -35.363071 -81.426480 Vib (Bot) 1 0.263427D+01 0.420660 0.968605 Vib (Bot) 2 0.681061D+00 -0.166814 -0.384103 Vib (Bot) 3 0.403650D+00 -0.393995 -0.907207 Vib (Bot) 4 0.247819D+00 -0.605866 -1.395058 Vib (V=0) 0.573425D+01 0.758476 1.746456 Vib (V=0) 1 0.318130D+01 0.502604 1.157289 Vib (V=0) 2 0.134489D+01 0.128688 0.296314 Vib (V=0) 3 0.114260D+01 0.057894 0.133305 Vib (V=0) 4 0.105804D+01 0.024504 0.056423 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368109D+05 4.565976 10.513548 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003782 0.000002423 -0.000119401 2 1 -0.000010906 0.000022791 0.000039918 3 6 -0.000036251 0.000032917 0.000108120 4 1 0.000003987 -0.000017242 -0.000040766 5 6 0.000074164 0.000131176 0.000064062 6 1 0.000000801 0.000003963 -0.000002592 7 6 0.000015997 -0.000119537 -0.000014333 8 1 0.000006513 0.000010153 -0.000021274 9 1 -0.000000045 -0.000023925 0.000023675 10 1 -0.000050479 -0.000042718 -0.000037408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131176 RMS 0.000052173 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083824 RMS 0.000033879 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 0.02550 0.02715 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10477 Eigenvalues --- 0.10541 0.10951 0.11242 0.13364 0.14037 Eigenvalues --- 0.26896 0.26929 0.27514 0.27649 0.28099 Eigenvalues --- 0.28167 0.42692 0.77704 0.78872 Angle between quadratic step and forces= 52.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00082744 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04111 0.00000 0.00000 0.00002 0.00002 2.04113 R2 2.51986 0.00000 0.00000 -0.00004 -0.00004 2.51982 R3 2.04295 0.00003 0.00000 0.00010 0.00010 2.04305 R4 2.06686 0.00000 0.00000 0.00006 0.00006 2.06692 R5 2.77936 0.00004 0.00000 0.00002 0.00002 2.77938 R6 2.04119 0.00000 0.00000 -0.00006 -0.00006 2.04113 R7 2.51993 -0.00006 0.00000 -0.00011 -0.00011 2.51982 R8 2.04274 0.00007 0.00000 0.00031 0.00031 2.04305 R9 2.06682 0.00000 0.00000 0.00010 0.00010 2.06692 A1 2.15135 -0.00001 0.00000 -0.00009 -0.00009 2.15126 A2 1.97708 0.00000 0.00000 -0.00001 -0.00001 1.97708 A3 2.15474 0.00001 0.00000 0.00009 0.00009 2.15483 A4 2.12034 -0.00004 0.00000 -0.00021 -0.00021 2.12013 A5 2.16633 0.00007 0.00000 0.00046 0.00046 2.16680 A6 1.99642 -0.00003 0.00000 -0.00024 -0.00024 1.99617 A7 2.15105 0.00002 0.00000 0.00021 0.00021 2.15126 A8 1.97681 0.00002 0.00000 0.00027 0.00027 1.97708 A9 2.15530 -0.00004 0.00000 -0.00048 -0.00048 2.15483 A10 2.16624 0.00008 0.00000 0.00056 0.00056 2.16680 A11 1.99652 -0.00004 0.00000 -0.00034 -0.00034 1.99617 A12 2.12036 -0.00004 0.00000 -0.00023 -0.00023 2.12013 D1 0.00377 -0.00005 0.00000 -0.00204 -0.00204 0.00174 D2 3.12983 -0.00003 0.00000 -0.00090 -0.00090 3.12893 D3 -3.13133 0.00000 0.00000 -0.00071 -0.00071 -3.13203 D4 -0.00527 0.00002 0.00000 0.00043 0.00043 -0.00484 D5 0.77748 0.00000 0.00000 0.00049 0.00049 0.77797 D6 -2.37692 -0.00002 0.00000 -0.00019 -0.00019 -2.37711 D7 -2.37866 0.00002 0.00000 0.00155 0.00155 -2.37711 D8 0.75013 0.00000 0.00000 0.00087 0.00087 0.75100 D9 3.12930 -0.00001 0.00000 -0.00037 -0.00037 3.12893 D10 0.00138 0.00001 0.00000 0.00036 0.00036 0.00174 D11 -0.00456 0.00000 0.00000 -0.00028 -0.00028 -0.00484 D12 -3.13248 0.00002 0.00000 0.00045 0.00045 -3.13203 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002090 0.001800 NO RMS Displacement 0.000827 0.001200 YES Predicted change in Energy=-1.940656D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RPM6|ZDO|C4H6|PTH115|09-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.12824674,1.34740258,0.|H,-2.18556474,1.366272 58,-0.219902|C,-0.30988874,2.36891158,-0.254758|H,-0.67637574,3.296012 58,-0.704677|C,1.94741126,1.34739858,-0.204674|H,3.00483626,1.36685058 ,0.014866|C,1.12903426,2.36904858,0.049661|H,1.49519626,3.29570158,0.5 0072|H,-0.80229974,0.42093258,0.451832|H,1.62217426,0.42084458,-0.6565 8||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464524|RMSD=5.760e-010|RMS F=5.217e-005|ZeroPoint=0.0785307|Thermal=0.0834472|Dipole=0.0001272,0. 0559145,0.0001571|DipoleDeriv=-0.5076971,0.01141,-0.0049587,-0.0562405 ,-0.3630817,-0.0013253,0.0151228,0.0098716,-0.411487,0.2951292,0.03773 65,-0.0135967,-0.0288512,0.1239554,0.0215518,0.0287879,0.0317073,0.167 5428,0.0628837,0.0161567,0.0056057,-0.005149,-0.1904316,0.0144955,0.01 02191,-0.014764,-0.1287293,0.0673697,-0.059564,-0.0002121,-0.0214212,0 .2113517,-0.0254427,-0.0047993,-0.0565389,0.1688011,-0.5076686,-0.0112 808,-0.0049166,0.0562845,-0.3631791,0.0012543,0.0149779,-0.009848,-0.4 114544,0.2950182,-0.0377329,-0.0135755,0.0288799,0.1239151,-0.0215196, 0.0288435,-0.0317451,0.167509,0.0631795,-0.0162031,0.0054861,0.0051757 ,-0.1906021,-0.0144774,0.0097822,0.0147631,-0.1286597,0.0672962,0.0595 077,-0.0001997,0.0213869,0.2113665,0.0254427,-0.0046856,0.056559,0.168 8012,0.0822018,-0.0412918,0.0132117,0.0644056,0.2182789,-0.0243089,-0. 0491513,-0.027017,0.2038493,0.0822612,0.0412617,0.013155,-0.0644706,0. 2184055,0.0243298,-0.0490876,0.0270119,0.2038228|Polar=50.1825179,-0.0 061579,36.6164509,-3.2092826,-0.0055732,11.2264158|HyperPolar=0.011434 ,-0.1526523,-0.0108164,3.8016574,0.02075,-4.1331619,-0.0023381,0.00720 99,0.5905665,-0.0005005|PG=C01 [X(C4H6)]|NImag=0||0.58386757,0.2311558 6,0.63865947,-0.00514768,-0.16482481,0.19623690,-0.21734337,0.00457481 ,-0.03717715,0.26330688,0.00754149,-0.03592244,-0.00093005,0.00510954, 0.04209249,-0.03831012,-0.00127248,-0.04871358,0.04626051,-0.00711014, 0.03453250,-0.26745976,-0.24829725,0.06301006,-0.03381694,-0.02837314, 0.00364427,0.67553229,-0.25852239,-0.39057341,0.08600571,-0.01332343,- 0.00360675,0.00005191,0.22147185,0.66050196,0.06556851,0.08758519,-0.0 7972925,-0.00214836,-0.00182016,0.00614872,0.01576476,-0.15332953,0.20 920472,0.00561198,-0.01636775,0.00645322,0.00031698,-0.00053367,0.0011 0395,-0.05365169,0.05431539,-0.02548365,0.07625265,-0.00267437,-0.0370 1371,0.01717599,-0.00045276,-0.00058700,-0.00129310,0.05116953,-0.1659 5454,0.05978074,-0.05791658,0.20630256,0.00123505,0.01529140,0.0007248 2,0.00101371,-0.00138829,-0.00287169,-0.02524005,0.05895101,-0.0725349 7,0.03529644,-0.08576087,0.06507105,-0.00273817,0.00184873,0.00049532, 0.00066738,-0.00038589,-0.00102178,-0.04599248,0.02669229,0.00092287,- 0.00223086,-0.00090815,-0.00109670,0.58374862,-0.00184877,-0.00177972, -0.00026868,-0.00021899,0.00002905,-0.00022131,0.02552660,0.00096869,0 .00228393,-0.00055470,0.00041367,0.00039598,-0.23107937,0.63871606,0.0 0049537,0.00026870,0.00034253,0.00005532,-0.00019655,-0.00038659,-0.00 279199,0.00163492,0.00679012,-0.00047845,0.00035855,-0.00010638,-0.005 12081,0.16478119,0.19620217,0.00066730,0.00021896,0.00005479,-0.000227 42,0.00009818,0.00000529,-0.00077002,0.00197982,-0.00127786,-0.0004032 1,0.00011380,-0.00014996,-0.21734174,-0.00466895,-0.03711919,0.2633187 3,0.00038625,0.00002892,0.00019645,-0.00009818,0.00017943,0.00026755,0 .00170757,-0.00032262,-0.00374288,-0.00010610,0.00010693,0.00012905,-0 .00764504,-0.03592098,0.00091138,-0.00499959,0.04210100,-0.00102275,0. 00022145,-0.00038703,0.00000523,-0.00026781,-0.00042036,-0.00111617,-0 .00399344,0.00769906,0.00098535,-0.00006194,-0.00006662,-0.03823729,0. 00124476,-0.04869689,0.04620245,0.00713348,0.03450777,-0.04598839,-0.0 2552629,-0.00278437,-0.00076955,-0.00170645,-0.00111471,-0.25563400,0. 00716888,-0.04563129,-0.02450690,0.01271558,-0.00955268,-0.26741680,0. 24824760,0.06290085,-0.03383352,0.02837043,0.00363045,0.67549569,-0.02 669211,0.00096191,-0.00163272,-0.00197936,-0.00032259,0.00399166,-0.00 720910,-0.06106823,-0.00302472,0.02285191,-0.00315628,0.00866106,0.258 46279,-0.39055576,-0.08587804,0.01331816,-0.00360228,-0.00004124,-0.22 144770,0.66036105,0.00093212,-0.00228467,0.00679149,-0.00127948,0.0037 4546,0.00769921,-0.04563077,0.00301693,-0.07692808,-0.01575098,0.00629 242,0.00191816,0.06545555,-0.08745753,-0.07968501,-0.00214938,0.001820 45,0.00615564,0.01588410,0.15333038,0.20927756,-0.00222918,0.00055448, -0.00047840,-0.00040306,0.00010662,0.00098592,-0.02449401,-0.02284471, -0.01576472,-0.00062372,-0.00018515,-0.00038676,0.00561001,0.01637248, 0.00645863,0.00031659,0.00053352,0.00110707,-0.05362092,-0.05425275,-0 .02551844,0.07620944,0.00090847,0.00041393,-0.00035877,-0.00011387,0.0 0010697,0.00006210,-0.01270926,-0.00315168,-0.00630089,0.00018535,0.00 063936,0.00007715,0.00268574,-0.03700120,-0.01718856,0.00045262,-0.000 58794,0.00129589,-0.05111194,-0.16584545,-0.05990612,0.05784001,0.2061 7497,-0.00109559,-0.00039549,-0.00010756,-0.00015021,-0.00012890,-0.00 006628,-0.00956459,-0.00866876,0.00190272,-0.00038660,-0.00007673,0.00 017319,0.00122806,-0.01528774,0.00071374,0.00101256,0.00138787,-0.0028 7202,-0.02526817,-0.05909858,-0.07267713,0.03534272,0.08590878,0.06524 214,-0.05409641,0.05211802,-0.02423303,-0.01179550,0.01821267,-0.01161 640,0.00636407,-0.01747554,0.00707124,-0.00086460,-0.00192679,-0.00120 674,-0.00029231,0.00027957,-0.00019335,0.00006485,0.00006906,0.0000635 9,-0.00007943,-0.00054085,0.00097849,0.00009909,-0.00006537,0.00008818 ,0.06119998,0.05008086,-0.17435167,0.06482853,0.00626156,-0.00185185,0 .00558221,-0.00366612,-0.03576305,0.01696743,-0.00190276,-0.00062983,0 .00369001,0.00033427,-0.00042407,0.00019163,-0.00024046,-0.00011703,0. 00005843,-0.00038146,-0.00103220,-0.00160035,-0.00002895,-0.00012103,0 .00004648,-0.05056380,0.21381987,-0.02305379,0.06567830,-0.07502875,-0 .00666524,0.00794852,0.00380932,0.00044005,0.01449627,0.00096265,-0.00 129169,0.00352921,0.00748030,0.00039950,0.00026800,-0.00013030,0.00008 560,-0.00014776,0.00026930,0.00148574,-0.00183380,-0.00351757,-0.00044 831,-0.00005578,0.00021231,0.02878107,-0.08982369,0.06598435,-0.000291 55,-0.00027951,-0.00019301,0.00006465,-0.00006909,0.00006340,-0.000077 59,0.00053765,0.00097840,0.00009944,0.00006514,0.00008792,-0.05401363, -0.05205553,-0.02420662,-0.01179152,-0.01821818,-0.01161761,0.00635370 ,0.01748921,0.00707870,-0.00086417,0.00192799,-0.00120614,-0.00059974, 0.00010672,0.00026685,0.06112042,-0.00033560,-0.00042390,-0.00019110,0 .00024060,-0.00011707,-0.00005841,0.00037974,-0.00103037,0.00160135,0. 00002895,-0.00012100,-0.00004662,-0.05000506,-0.17444635,-0.06488379,- 0.00627245,-0.00186520,-0.00558958,0.00367093,-0.03574018,-0.01695745, 0.00190440,-0.00062775,-0.00368682,-0.00010686,0.00047110,-0.00005950, 0.05049547,0.21390095,0.00039948,-0.00026751,-0.00012963,0.00008546,0. 00014784,0.00026897,0.00148416,0.00183511,-0.00351591,-0.00044775,0.00 005559,0.00021218,-0.02302414,-0.06573869,-0.07504346,-0.00666451,-0.0 0795553,0.00381135,0.00044981,-0.01447415,0.00096551,-0.00129787,-0.00 353366,0.00747895,0.00026699,0.00005924,-0.00004156,0.02874815,0.08987 198,0.06599363||0.00000378,-0.00000242,0.00011940,0.00001091,-0.000022 79,-0.00003992,0.00003625,-0.00003292,-0.00010812,-0.00000399,0.000017 24,0.00004077,-0.00007416,-0.00013118,-0.00006406,-0.00000080,-0.00000 396,0.00000259,-0.00001600,0.00011954,0.00001433,-0.00000651,-0.000010 15,0.00002127,0.00000005,0.00002393,-0.00002367,0.00005048,0.00004272, 0.00003741|||@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 15:03:13 2018.