Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3272. 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 06-Mar-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\diene_minPM6_jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultrafi ne pop=full ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -0.3096 0.78947 0. H 0.01558 -0.13739 0.45157 H -1.36699 0.80923 -0.21962 C 0.50933 1.81064 -0.25452 H 0.14311 2.73749 -0.70536 C 1.94807 1.81055 0.05002 H 2.31443 2.73755 0.50047 C 2.76698 0.78938 -0.20446 H 2.44176 -0.13732 -0.65631 H 3.82451 0.80952 0.0144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 estimate D2E/DX2 ! ! R2 R(1,3) 1.0801 estimate D2E/DX2 ! ! R3 R(1,4) 1.3335 estimate D2E/DX2 ! ! R4 R(4,5) 1.0938 estimate D2E/DX2 ! ! R5 R(4,6) 1.4706 estimate D2E/DX2 ! ! R6 R(6,7) 1.0938 estimate D2E/DX2 ! ! R7 R(6,8) 1.3335 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) 113.2698 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.4734 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.2557 estimate D2E/DX2 ! ! A4 A(1,4,5) 121.4631 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.1417 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.3906 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.3874 estimate D2E/DX2 ! ! A8 A(4,6,8) 124.1477 estimate D2E/DX2 ! ! A9 A(7,6,8) 121.4598 estimate D2E/DX2 ! ! A10 A(6,8,9) 123.4676 estimate D2E/DX2 ! ! A11 A(6,8,10) 123.2519 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.279 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.4877 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.3214 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1186 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.2849 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -136.2305 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 44.5766 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 42.9887 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -136.2042 estimate D2E/DX2 ! ! D9 D(4,6,8,9) -0.3025 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 179.2271 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -179.4408 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0888 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 -0.309598 0.789474 0.000000 2 1 0 0.015576 -0.137387 0.451566 3 1 0 -1.366990 0.809228 -0.219618 4 6 0 0.509329 1.810639 -0.254518 5 1 0 0.143112 2.737487 -0.705357 6 6 0 1.948069 1.810555 0.050024 7 1 0 2.314427 2.737552 0.500465 8 6 0 2.766982 0.789383 -0.204456 9 1 0 2.441764 -0.137320 -0.656306 10 1 0 3.824508 0.809525 0.014398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081074 0.000000 3 H 1.080139 1.805009 0.000000 4 C 1.333491 2.130059 2.127114 0.000000 5 H 2.120667 3.101554 2.496905 1.093809 0.000000 6 C 2.478340 2.773129 3.473468 1.470618 2.165103 7 H 3.306203 3.681356 4.217794 2.165074 2.483670 8 C 3.083366 2.976492 4.134047 2.478400 3.306162 9 H 2.976521 2.667165 3.948830 2.773136 3.681131 10 H 4.134180 3.949142 5.196770 3.473465 4.217554 6 7 8 9 10 6 C 0.000000 7 H 1.093818 0.000000 8 C 1.333481 2.120632 0.000000 9 H 2.129989 3.101487 1.081071 0.000000 10 H 2.127053 2.496777 1.080122 1.805087 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 1.538301 -0.477839 -0.102285 2 1 0 1.213127 -1.404700 -0.553851 3 1 0 2.595693 -0.458085 0.117333 4 6 0 0.719374 0.543326 0.152233 5 1 0 1.085591 1.470174 0.603072 6 6 0 -0.719366 0.543242 -0.152309 7 1 0 -1.085724 1.470239 -0.602750 8 6 0 -1.538279 -0.477930 0.102171 9 1 0 -1.213061 -1.404633 0.554021 10 1 0 -2.595805 -0.457788 -0.116683 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5124163 5.5953517 4.6174828 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.906967402329 -0.902985341995 -0.193290763484 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 2.292477335666 -2.654498703635 -1.046626834407 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 4.905148702999 -0.865655989870 0.221727110368 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.359419937201 1.026737075213 0.287678552406 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.051470033533 2.778225858850 1.139640792430 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.359404639250 1.026578743560 -0.287822423555 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -2.051720664675 2.778349302783 -1.139032552579 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 -2.906926223609 -0.903156440295 0.193075082741 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 -2.292353531209 -2.654371408443 1.046947835886 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 -4.905360736341 -0.865093278584 -0.220499040345 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 70.6111627938 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) = 0.464523302922E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-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 -- -1.03432 -0.94199 -0.80283 -0.68312 -0.61424 Alpha occ. eigenvalues -- -0.54482 -0.53667 -0.47185 -0.43501 -0.41334 Alpha occ. eigenvalues -- -0.35897 Alpha virt. eigenvalues -- 0.01941 0.06360 0.16002 0.19573 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21752 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 -- -1.03432 -0.94199 -0.80283 -0.68312 -0.61424 1 1 C 1S 0.36777 0.47759 0.37315 0.22775 -0.04134 2 1PX -0.11686 -0.02855 0.10601 0.12949 -0.34809 3 1PY 0.10335 0.09704 -0.13110 -0.29630 -0.14092 4 1PZ 0.02206 0.02768 -0.01877 -0.11754 -0.09459 5 2 H 1S 0.14535 0.17417 0.22761 0.26519 0.14751 6 3 H 1S 0.12214 0.21095 0.22888 0.17464 -0.25326 7 4 C 1S 0.50839 0.32406 -0.28405 -0.30963 0.00223 8 1PX -0.05427 0.22630 0.23244 -0.14605 -0.29121 9 1PY -0.08925 -0.10312 -0.23129 -0.13392 -0.30505 10 1PZ -0.03971 -0.01369 -0.01209 -0.12948 -0.11790 11 5 H 1S 0.18133 0.13803 -0.19866 -0.27753 -0.26572 12 6 C 1S 0.50843 -0.32399 -0.28404 0.30965 0.00225 13 1PX 0.05424 0.22634 -0.23242 -0.14602 0.29127 14 1PY -0.08924 0.10311 -0.23131 0.13392 -0.30508 15 1PZ 0.03974 -0.01371 0.01208 -0.12945 0.11777 16 7 H 1S 0.18135 -0.13801 -0.19867 0.27752 -0.26573 17 8 C 1S 0.36781 -0.47757 0.37312 -0.22777 -0.04130 18 1PX 0.11685 -0.02852 -0.10600 0.12952 0.34815 19 1PY 0.10338 -0.09706 -0.13105 0.29626 -0.14102 20 1PZ -0.02202 0.02761 0.01885 -0.11762 0.09449 21 9 H 1S 0.14537 -0.17417 0.22759 -0.26519 0.14758 22 10 H 1S 0.12216 -0.21095 0.22884 -0.17465 -0.25328 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53667 -0.47185 -0.43501 -0.41334 1 1 C 1S -0.01891 -0.01263 -0.01542 0.00802 0.04577 2 1PX -0.15665 0.44835 -0.19225 -0.31094 -0.14289 3 1PY 0.40281 -0.07116 -0.38445 -0.11583 -0.06678 4 1PZ 0.16541 0.15134 -0.08578 -0.12728 0.42736 5 2 H 1S -0.27094 -0.09267 0.31047 0.21710 -0.04658 6 3 H 1S -0.09539 0.32540 -0.17140 -0.27265 -0.01837 7 4 C 1S 0.00866 -0.05357 0.08178 -0.05071 -0.02546 8 1PX 0.31055 -0.04381 -0.06034 0.40066 -0.08535 9 1PY -0.30648 0.24120 0.20659 0.14849 -0.32684 10 1PZ -0.00039 0.24782 0.25024 0.11114 0.38971 11 5 H 1S -0.11298 0.17834 0.25731 0.23399 -0.14550 12 6 C 1S 0.00861 0.05358 -0.08179 -0.05074 0.02537 13 1PX -0.31045 -0.04421 -0.06027 -0.40063 -0.08566 14 1PY -0.30625 -0.24159 -0.20674 0.14830 0.32678 15 1PZ -0.00004 0.24768 0.25019 -0.11134 0.38979 16 7 H 1S -0.11276 -0.17841 -0.25736 0.23391 0.14561 17 8 C 1S -0.01893 0.01255 0.01537 0.00803 -0.04590 18 1PX 0.15617 0.44863 -0.19218 0.31099 -0.14249 19 1PY 0.40264 0.07155 0.38449 -0.11590 0.06684 20 1PZ -0.16574 0.15094 -0.08577 0.12685 0.42754 21 9 H 1S -0.27102 0.09237 -0.31050 0.21702 0.04668 22 10 H 1S -0.09502 -0.32555 0.17139 -0.27261 0.01818 11 12 13 14 15 O V V V V Eigenvalues -- -0.35897 0.01941 0.06360 0.16002 0.19573 1 1 C 1S -0.02281 -0.02410 0.03293 0.00364 -0.08211 2 1PX -0.07048 -0.07670 -0.10634 0.13618 0.01771 3 1PY -0.23459 -0.23106 -0.13193 0.00085 -0.29739 4 1PZ 0.49390 0.48066 0.40998 0.03065 -0.09024 5 2 H 1S 0.00851 -0.00149 0.00267 0.09530 -0.25112 6 3 H 1S 0.01047 0.00736 -0.01028 -0.21669 0.08782 7 4 C 1S 0.00555 0.00894 -0.00686 -0.27184 -0.03599 8 1PX -0.07237 0.08617 0.09139 0.57613 0.04521 9 1PY -0.11074 0.16866 0.21616 0.02087 -0.35066 10 1PZ 0.41739 -0.41340 -0.49322 0.12133 -0.20133 11 5 H 1S 0.06041 0.04696 -0.06014 -0.05916 0.39834 12 6 C 1S 0.00555 -0.00891 -0.00699 0.27186 -0.03595 13 1PX 0.07232 0.08608 -0.09143 0.57610 -0.04521 14 1PY -0.11053 -0.16856 0.21605 -0.02087 -0.35081 15 1PZ -0.41742 -0.41346 0.49327 0.12138 0.20124 16 7 H 1S 0.06047 -0.04699 -0.06007 0.05920 0.39838 17 8 C 1S -0.02267 0.02393 0.03309 -0.00368 -0.08208 18 1PX 0.07019 -0.07647 0.10615 0.13617 -0.01784 19 1PY -0.23466 0.23111 -0.13195 -0.00094 -0.29747 20 1PZ -0.49386 0.48068 -0.41000 0.03050 0.09027 21 9 H 1S 0.00851 0.00158 0.00259 -0.09528 -0.25118 22 10 H 1S 0.01047 -0.00726 -0.01041 0.21668 0.08769 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21752 0.23287 0.23334 1 1 C 1S 0.07971 0.19046 -0.09240 -0.17919 0.40630 2 1PX -0.08031 -0.22638 0.44254 -0.37118 0.11773 3 1PY -0.18183 0.36124 -0.12670 -0.07909 0.09167 4 1PZ -0.10745 0.11609 0.04470 -0.10421 0.05623 5 2 H 1S -0.30211 0.13401 0.13422 -0.08280 -0.15130 6 3 H 1S 0.04532 0.02330 -0.34980 0.46142 -0.39069 7 4 C 1S -0.24596 -0.39041 0.26640 -0.04182 -0.23217 8 1PX 0.04766 -0.15174 0.17602 0.22346 -0.20408 9 1PY -0.29845 0.22587 -0.14665 0.12019 0.03953 10 1PZ -0.07865 0.03296 -0.04457 0.08834 -0.00835 11 5 H 1S 0.43745 0.14961 -0.10875 -0.15036 0.18309 12 6 C 1S 0.24580 0.39051 0.26635 0.04406 -0.23186 13 1PX 0.04770 -0.15177 -0.17597 0.22155 0.20613 14 1PY 0.29854 -0.22581 -0.14637 -0.12037 0.03846 15 1PZ -0.07850 0.03293 0.04447 0.08804 0.00906 16 7 H 1S -0.43734 -0.14975 -0.10895 0.14841 0.18446 17 8 C 1S -0.07965 -0.19038 -0.09229 0.17572 0.40795 18 1PX -0.08010 -0.22656 -0.44251 -0.37011 -0.12104 19 1PY 0.18184 -0.36124 -0.12643 0.07817 0.09253 20 1PZ -0.10749 0.11609 -0.04463 -0.10337 -0.05695 21 9 H 1S 0.30201 -0.13398 0.13434 0.08386 -0.15057 22 10 H 1S -0.04516 -0.02352 -0.34985 -0.45795 -0.39481 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.20182 -0.37801 2 1PX 0.07808 0.06676 3 1PY 0.30202 0.14941 4 1PZ 0.14589 0.06866 5 2 H 1S 0.42507 0.40873 6 3 H 1S 0.02502 0.16869 7 4 C 1S -0.17898 -0.01344 8 1PX -0.11219 0.02074 9 1PY -0.15687 -0.28323 10 1PZ -0.10915 -0.08047 11 5 H 1S 0.27916 0.20734 12 6 C 1S -0.17892 0.01332 13 1PX 0.11233 0.02080 14 1PY -0.15715 0.28320 15 1PZ 0.10922 -0.08041 16 7 H 1S 0.27937 -0.20721 17 8 C 1S -0.20188 0.37792 18 1PX -0.07844 0.06678 19 1PY 0.30207 -0.14918 20 1PZ -0.14607 0.06873 21 9 H 1S 0.42531 -0.40853 22 10 H 1S 0.02471 -0.16861 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03933 1.09645 3 1PY -0.05129 0.04588 1.06593 4 1PZ -0.00995 0.02897 0.02952 1.04954 5 2 H 1S 0.55359 -0.27015 -0.68642 -0.34035 0.84623 6 3 H 1S 0.55676 0.79038 0.04340 0.17573 -0.00046 7 4 C 1S 0.32538 -0.32345 0.38958 0.09264 0.00428 8 1PX 0.30041 -0.11400 0.39573 -0.05577 -0.01145 9 1PY -0.39589 0.40493 -0.19135 -0.40214 0.01451 10 1PZ -0.09610 -0.05716 -0.39936 0.79974 0.00345 11 5 H 1S -0.00798 0.00466 -0.02165 -0.01318 0.08889 12 6 C 1S -0.00453 0.01839 0.00051 0.01512 -0.01914 13 1PX -0.01081 0.02876 -0.00663 -0.00266 -0.02846 14 1PY 0.00785 0.00178 -0.01069 0.03009 0.00013 15 1PZ -0.00458 0.02115 -0.01217 -0.01011 -0.00392 16 7 H 1S 0.03271 -0.04105 0.00365 0.07034 0.00639 17 8 C 1S -0.01061 0.01278 0.01818 -0.03163 0.00228 18 1PX -0.01276 0.00768 -0.00468 0.00005 0.00958 19 1PY 0.01820 0.00473 0.04764 -0.09512 -0.00112 20 1PZ 0.03167 0.00013 0.09511 -0.13951 -0.00729 21 9 H 1S 0.00229 -0.00958 -0.00111 0.00728 0.01504 22 10 H 1S 0.00387 -0.00207 -0.00699 0.00999 -0.00278 6 7 8 9 10 6 3 H 1S 0.85118 7 4 C 1S -0.01424 1.10585 8 1PX 0.00117 0.01170 0.97876 9 1PY 0.00990 0.05838 0.02666 1.03800 10 1PZ 0.00286 0.02516 0.00895 0.03111 0.99010 11 5 H 1S -0.02233 0.56275 0.27301 0.68033 0.32744 12 6 C 1S 0.05261 0.26155 -0.46090 -0.02296 -0.10661 13 1PX 0.07807 0.46090 -0.63704 -0.02237 -0.18304 14 1PY -0.00600 -0.02294 0.02235 0.09259 0.01954 15 1PZ 0.01767 0.10654 -0.18295 -0.01957 0.18125 16 7 H 1S -0.01135 -0.02064 0.02969 0.01339 -0.01620 17 8 C 1S 0.00387 -0.00453 0.01081 0.00786 0.00458 18 1PX 0.00206 -0.01840 0.02877 -0.00179 0.02115 19 1PY -0.00700 0.00051 0.00662 -0.01069 0.01218 20 1PZ -0.01001 -0.01512 -0.00269 -0.03009 -0.01010 21 9 H 1S -0.00278 -0.01914 0.02845 0.00013 0.00392 22 10 H 1S 0.00860 0.05261 -0.07807 -0.00600 -0.01770 11 12 13 14 15 11 5 H 1S 0.85876 12 6 C 1S -0.02065 1.10584 13 1PX -0.02970 -0.01171 0.97878 14 1PY 0.01339 0.05837 -0.02668 1.03799 15 1PZ 0.01623 -0.02514 0.00892 -0.03113 0.99010 16 7 H 1S -0.00242 0.56272 -0.27311 0.68041 -0.32724 17 8 C 1S 0.03272 0.32538 -0.30033 -0.39599 0.09586 18 1PX 0.04103 0.32348 -0.11407 -0.40479 -0.05689 19 1PY 0.00364 0.38957 -0.39567 -0.19142 0.39941 20 1PZ -0.07036 -0.09272 -0.05568 0.40202 0.79987 21 9 H 1S 0.00638 0.00428 0.01143 0.01453 -0.00338 22 10 H 1S -0.01136 -0.01424 -0.00120 0.00993 -0.00278 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00798 1.11920 18 1PX -0.00466 -0.03932 1.09644 19 1PY -0.02164 -0.05133 -0.04588 1.06595 20 1PZ 0.01320 0.00988 0.02896 -0.02949 1.04951 21 9 H 1S 0.08889 0.55359 0.27017 -0.68640 0.34039 22 10 H 1S -0.02233 0.55678 -0.79045 0.04357 -0.17532 21 22 21 9 H 1S 0.84623 22 10 H 1S -0.00047 0.85117 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09645 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04954 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84623 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85118 7 4 C 1S 0.00000 1.10585 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03800 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99010 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85876 12 6 C 1S 0.00000 1.10584 13 1PX 0.00000 0.00000 0.97878 14 1PY 0.00000 0.00000 0.00000 1.03799 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99010 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 0.85877 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09644 19 1PY 0.00000 0.00000 0.00000 1.06595 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04951 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 0.85117 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09645 3 1PY 1.06593 4 1PZ 1.04954 5 2 H 1S 0.84623 6 3 H 1S 0.85118 7 4 C 1S 1.10585 8 1PX 0.97876 9 1PY 1.03800 10 1PZ 0.99010 11 5 H 1S 0.85876 12 6 C 1S 1.10584 13 1PX 0.97878 14 1PY 1.03799 15 1PZ 0.99010 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09644 19 1PY 1.06595 20 1PZ 1.04951 21 9 H 1S 0.84623 22 10 H 1S 0.85117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331117 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846233 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851177 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112713 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858759 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112718 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858767 0.000000 0.000000 0.000000 8 C 0.000000 4.331110 0.000000 0.000000 9 H 0.000000 0.000000 0.846235 0.000000 10 H 0.000000 0.000000 0.000000 0.851172 Mulliken charges: 1 1 C -0.331117 2 H 0.153767 3 H 0.148823 4 C -0.112713 5 H 0.141241 6 C -0.112718 7 H 0.141233 8 C -0.331110 9 H 0.153765 10 H 0.148828 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028526 4 C 0.028528 6 C 0.028515 8 C -0.028517 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.1428 Z= 0.0012 Tot= 0.1428 N-N= 7.061116279375D+01 E-N=-1.143427494515D+02 KE=-1.311233025335D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034319 -1.013629 2 O -0.941992 -0.919928 3 O -0.802833 -0.789253 4 O -0.683119 -0.673573 5 O -0.614245 -0.577728 6 O -0.544822 -0.475383 7 O -0.536674 -0.498270 8 O -0.471846 -0.460852 9 O -0.435014 -0.423376 10 O -0.413338 -0.383765 11 O -0.358970 -0.340408 12 V 0.019414 -0.241465 13 V 0.063601 -0.213466 14 V 0.160020 -0.164465 15 V 0.195730 -0.190128 16 V 0.210838 -0.215785 17 V 0.214459 -0.145124 18 V 0.217519 -0.160845 19 V 0.232869 -0.178384 20 V 0.233337 -0.205518 21 V 0.235903 -0.192337 22 V 0.242632 -0.195032 Total kinetic energy from orbitals=-1.311233025335D+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 0.000008165 0.000038474 -0.000093167 2 1 0.000016884 -0.000003581 0.000039444 3 1 0.000004698 0.000011937 0.000014912 4 6 -0.000157475 -0.000053720 0.000042763 5 1 0.000024229 -0.000008561 0.000014569 6 6 0.000153631 -0.000000279 -0.000038133 7 1 -0.000026328 -0.000014789 0.000002975 8 6 -0.000007563 0.000066300 0.000005450 9 1 -0.000012904 -0.000024113 -0.000007707 10 1 -0.000003337 -0.000011667 0.000018893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157475 RMS 0.000049875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097419 RMS 0.000027011 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 --- 0.01155 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 --- 0.34375 0.34376 0.35666 0.35865 0.35865 Eigenvalues --- 0.35978 0.35980 0.58689 0.58691 RFO step: Lambda=-1.86045670D-07 EMin= 1.15460902D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031682 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04293 0.00002 0.00000 0.00007 0.00007 2.04300 R2 2.04117 -0.00001 0.00000 -0.00002 -0.00002 2.04115 R3 2.51993 -0.00006 0.00000 -0.00010 -0.00010 2.51983 R4 2.06700 -0.00002 0.00000 -0.00006 -0.00006 2.06694 R5 2.77907 0.00010 0.00000 0.00027 0.00027 2.77934 R6 2.06702 -0.00002 0.00000 -0.00006 -0.00006 2.06696 R7 2.51991 -0.00004 0.00000 -0.00007 -0.00007 2.51984 R8 2.04293 0.00003 0.00000 0.00008 0.00008 2.04300 R9 2.04114 0.00000 0.00000 0.00000 0.00000 2.04114 A1 1.97693 0.00002 0.00000 0.00009 0.00009 1.97702 A2 2.15502 -0.00002 0.00000 -0.00012 -0.00012 2.15490 A3 2.15122 0.00000 0.00000 0.00002 0.00002 2.15123 A4 2.11993 0.00001 0.00000 0.00007 0.00007 2.12000 A5 2.16668 0.00003 0.00000 0.00012 0.00012 2.16680 A6 1.99649 -0.00003 0.00000 -0.00019 -0.00019 1.99631 A7 1.99644 -0.00002 0.00000 -0.00014 -0.00014 1.99630 A8 2.16679 0.00001 0.00000 0.00004 0.00004 2.16683 A9 2.11987 0.00001 0.00000 0.00010 0.00010 2.11998 A10 2.15492 -0.00001 0.00000 -0.00005 -0.00005 2.15487 A11 2.15115 0.00001 0.00000 0.00005 0.00005 2.15120 A12 1.97709 0.00000 0.00000 0.00000 0.00000 1.97709 D1 -3.13265 0.00003 0.00000 0.00087 0.00087 -3.13178 D2 -0.00561 0.00003 0.00000 0.00093 0.00093 -0.00468 D3 0.00207 -0.00002 0.00000 -0.00052 -0.00052 0.00155 D4 3.12911 -0.00001 0.00000 -0.00047 -0.00047 3.12864 D5 -2.37767 0.00001 0.00000 0.00042 0.00042 -2.37725 D6 0.77801 -0.00001 0.00000 -0.00047 -0.00047 0.77754 D7 0.75029 0.00001 0.00000 0.00048 0.00048 0.75077 D8 -2.37721 -0.00001 0.00000 -0.00042 -0.00042 -2.37763 D9 -0.00528 0.00001 0.00000 0.00035 0.00035 -0.00493 D10 3.12810 0.00003 0.00000 0.00111 0.00111 3.12922 D11 -3.13183 -0.00001 0.00000 -0.00061 -0.00061 -3.13244 D12 0.00155 0.00001 0.00000 0.00016 0.00016 0.00171 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000932 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-9.302230D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4706 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3335 -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) 113.2698 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4734 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2557 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4631 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1417 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3906 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3874 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1477 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4598 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4676 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2519 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.279 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4877 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3214 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1186 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2849 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.2305 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.5766 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 42.9887 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.2042 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -0.3025 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 179.2271 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.4408 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0888 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309598 0.789474 0.000000 2 1 0 0.015576 -0.137387 0.451566 3 1 0 -1.366990 0.809228 -0.219618 4 6 0 0.509329 1.810639 -0.254518 5 1 0 0.143112 2.737487 -0.705357 6 6 0 1.948069 1.810555 0.050024 7 1 0 2.314427 2.737552 0.500465 8 6 0 2.766982 0.789383 -0.204456 9 1 0 2.441764 -0.137320 -0.656306 10 1 0 3.824508 0.809525 0.014398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081074 0.000000 3 H 1.080139 1.805009 0.000000 4 C 1.333491 2.130059 2.127114 0.000000 5 H 2.120667 3.101554 2.496905 1.093809 0.000000 6 C 2.478340 2.773129 3.473468 1.470618 2.165103 7 H 3.306203 3.681356 4.217794 2.165074 2.483670 8 C 3.083366 2.976492 4.134047 2.478400 3.306162 9 H 2.976521 2.667165 3.948830 2.773136 3.681131 10 H 4.134180 3.949142 5.196770 3.473465 4.217554 6 7 8 9 10 6 C 0.000000 7 H 1.093818 0.000000 8 C 1.333481 2.120632 0.000000 9 H 2.129989 3.101487 1.081071 0.000000 10 H 2.127053 2.496777 1.080122 1.805087 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 1.538301 -0.477839 -0.102285 2 1 0 1.213127 -1.404700 -0.553851 3 1 0 2.595693 -0.458085 0.117333 4 6 0 0.719374 0.543326 0.152233 5 1 0 1.085591 1.470174 0.603072 6 6 0 -0.719366 0.543242 -0.152309 7 1 0 -1.085724 1.470239 -0.602750 8 6 0 -1.538279 -0.477930 0.102171 9 1 0 -1.213061 -1.404633 0.554021 10 1 0 -2.595805 -0.457788 -0.116683 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5124163 5.5953517 4.6174828 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C4H6|XP715|06-Mar-2018|0| |# opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultraf ine pop=full||Title Card Required||0,1|C,-0.30959752,0.78947367,0.|H,0 .01557648,-0.13738733,0.451566|H,-1.36698952,0.80922767,-0.219618|C,0. 50932948,1.81063867,-0.254518|H,0.14311248,2.73748667,-0.705357|C,1.94 806948,1.81055467,0.050024|H,2.31442748,2.73755167,0.500465|C,2.766982 48,0.78938267,-0.204456|H,2.44176448,-0.13732033,-0.656306|H,3.8245084 8,0.80952467,0.014398||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523 |RMSD=8.850e-009|RMSF=4.987e-005|Dipole=0.0000776,0.0561942,-0.0004894 |PG=C01 [X(C4H6)]||@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN 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 Tue Mar 06 13:30:28 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\diene_minPM6_jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.30959752,0.78947367,0. H,0,0.01557648,-0.13738733,0.451566 H,0,-1.36698952,0.80922767,-0.219618 C,0,0.50932948,1.81063867,-0.254518 H,0,0.14311248,2.73748667,-0.705357 C,0,1.94806948,1.81055467,0.050024 H,0,2.31442748,2.73755167,0.500465 C,0,2.76698248,0.78938267,-0.204456 H,0,2.44176448,-0.13732033,-0.656306 H,0,3.82450848,0.80952467,0.014398 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3335 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4706 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0938 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3335 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) 113.2698 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4734 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.2557 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4631 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1417 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3906 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3874 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.1477 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4598 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.4676 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.2519 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.279 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.4877 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.3214 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.1186 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.2849 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -136.2305 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 44.5766 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 42.9887 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -136.2042 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) -0.3025 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 179.2271 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -179.4408 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0888 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 -0.309598 0.789474 0.000000 2 1 0 0.015576 -0.137387 0.451566 3 1 0 -1.366990 0.809228 -0.219618 4 6 0 0.509329 1.810639 -0.254518 5 1 0 0.143112 2.737487 -0.705357 6 6 0 1.948069 1.810555 0.050024 7 1 0 2.314427 2.737552 0.500465 8 6 0 2.766982 0.789383 -0.204456 9 1 0 2.441764 -0.137320 -0.656306 10 1 0 3.824508 0.809525 0.014398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081074 0.000000 3 H 1.080139 1.805009 0.000000 4 C 1.333491 2.130059 2.127114 0.000000 5 H 2.120667 3.101554 2.496905 1.093809 0.000000 6 C 2.478340 2.773129 3.473468 1.470618 2.165103 7 H 3.306203 3.681356 4.217794 2.165074 2.483670 8 C 3.083366 2.976492 4.134047 2.478400 3.306162 9 H 2.976521 2.667165 3.948830 2.773136 3.681131 10 H 4.134180 3.949142 5.196770 3.473465 4.217554 6 7 8 9 10 6 C 0.000000 7 H 1.093818 0.000000 8 C 1.333481 2.120632 0.000000 9 H 2.129989 3.101487 1.081071 0.000000 10 H 2.127053 2.496777 1.080122 1.805087 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 1.538301 -0.477839 -0.102285 2 1 0 1.213127 -1.404700 -0.553851 3 1 0 2.595693 -0.458085 0.117333 4 6 0 0.719374 0.543326 0.152233 5 1 0 1.085591 1.470174 0.603072 6 6 0 -0.719366 0.543242 -0.152309 7 1 0 -1.085724 1.470239 -0.602750 8 6 0 -1.538279 -0.477930 0.102171 9 1 0 -1.213061 -1.404633 0.554021 10 1 0 -2.595805 -0.457788 -0.116683 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5124163 5.5953517 4.6174828 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.906967402329 -0.902985341995 -0.193290763484 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 2.292477335666 -2.654498703635 -1.046626834407 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 4.905148702999 -0.865655989870 0.221727110368 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.359419937201 1.026737075213 0.287678552406 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.051470033533 2.778225858850 1.139640792430 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.359404639250 1.026578743560 -0.287822423555 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -2.051720664675 2.778349302783 -1.139032552579 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 -2.906926223609 -0.903156440295 0.193075082741 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 -2.292353531209 -2.654371408443 1.046947835886 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 -4.905360736341 -0.865093278584 -0.220499040345 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 70.6111627938 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\diene_minPM6_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) = 0.464523302921E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -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=2.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.51D-04 Max=3.59D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.88D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.94D-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 -- -1.03432 -0.94199 -0.80283 -0.68312 -0.61424 Alpha occ. eigenvalues -- -0.54482 -0.53667 -0.47185 -0.43501 -0.41334 Alpha occ. eigenvalues -- -0.35897 Alpha virt. eigenvalues -- 0.01941 0.06360 0.16002 0.19573 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21752 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 -- -1.03432 -0.94199 -0.80283 -0.68312 -0.61424 1 1 C 1S 0.36777 0.47759 0.37315 0.22775 -0.04134 2 1PX -0.11686 -0.02855 0.10601 0.12949 -0.34809 3 1PY 0.10335 0.09704 -0.13110 -0.29630 -0.14092 4 1PZ 0.02206 0.02768 -0.01877 -0.11754 -0.09459 5 2 H 1S 0.14535 0.17417 0.22761 0.26519 0.14751 6 3 H 1S 0.12214 0.21095 0.22888 0.17464 -0.25326 7 4 C 1S 0.50839 0.32406 -0.28405 -0.30963 0.00223 8 1PX -0.05427 0.22630 0.23244 -0.14605 -0.29121 9 1PY -0.08925 -0.10312 -0.23129 -0.13392 -0.30505 10 1PZ -0.03971 -0.01369 -0.01209 -0.12948 -0.11790 11 5 H 1S 0.18133 0.13803 -0.19866 -0.27753 -0.26572 12 6 C 1S 0.50843 -0.32399 -0.28404 0.30965 0.00225 13 1PX 0.05424 0.22634 -0.23242 -0.14602 0.29127 14 1PY -0.08924 0.10311 -0.23131 0.13392 -0.30508 15 1PZ 0.03974 -0.01371 0.01208 -0.12945 0.11777 16 7 H 1S 0.18135 -0.13801 -0.19867 0.27752 -0.26573 17 8 C 1S 0.36781 -0.47757 0.37312 -0.22777 -0.04130 18 1PX 0.11685 -0.02852 -0.10600 0.12952 0.34815 19 1PY 0.10338 -0.09706 -0.13105 0.29626 -0.14102 20 1PZ -0.02202 0.02761 0.01885 -0.11762 0.09449 21 9 H 1S 0.14537 -0.17417 0.22759 -0.26519 0.14758 22 10 H 1S 0.12216 -0.21095 0.22884 -0.17465 -0.25328 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53667 -0.47185 -0.43501 -0.41334 1 1 C 1S -0.01891 -0.01263 -0.01542 0.00802 0.04577 2 1PX -0.15665 0.44835 -0.19225 -0.31094 -0.14289 3 1PY 0.40281 -0.07116 -0.38445 -0.11583 -0.06678 4 1PZ 0.16541 0.15134 -0.08578 -0.12728 0.42736 5 2 H 1S -0.27094 -0.09267 0.31047 0.21710 -0.04658 6 3 H 1S -0.09539 0.32540 -0.17140 -0.27265 -0.01837 7 4 C 1S 0.00866 -0.05357 0.08178 -0.05071 -0.02546 8 1PX 0.31055 -0.04381 -0.06034 0.40066 -0.08535 9 1PY -0.30648 0.24120 0.20659 0.14849 -0.32684 10 1PZ -0.00039 0.24782 0.25024 0.11114 0.38971 11 5 H 1S -0.11298 0.17834 0.25731 0.23399 -0.14550 12 6 C 1S 0.00861 0.05358 -0.08179 -0.05074 0.02537 13 1PX -0.31045 -0.04421 -0.06027 -0.40063 -0.08566 14 1PY -0.30625 -0.24159 -0.20674 0.14830 0.32678 15 1PZ -0.00004 0.24768 0.25019 -0.11134 0.38979 16 7 H 1S -0.11276 -0.17841 -0.25736 0.23391 0.14561 17 8 C 1S -0.01893 0.01255 0.01537 0.00803 -0.04590 18 1PX 0.15617 0.44863 -0.19218 0.31099 -0.14249 19 1PY 0.40264 0.07155 0.38449 -0.11590 0.06684 20 1PZ -0.16574 0.15094 -0.08577 0.12685 0.42754 21 9 H 1S -0.27102 0.09237 -0.31050 0.21702 0.04668 22 10 H 1S -0.09502 -0.32555 0.17139 -0.27261 0.01818 11 12 13 14 15 O V V V V Eigenvalues -- -0.35897 0.01941 0.06360 0.16002 0.19573 1 1 C 1S -0.02281 -0.02410 0.03293 0.00364 -0.08211 2 1PX -0.07048 -0.07670 -0.10634 0.13618 0.01771 3 1PY -0.23459 -0.23106 -0.13193 0.00085 -0.29739 4 1PZ 0.49390 0.48066 0.40998 0.03065 -0.09024 5 2 H 1S 0.00851 -0.00149 0.00267 0.09530 -0.25112 6 3 H 1S 0.01047 0.00736 -0.01028 -0.21669 0.08782 7 4 C 1S 0.00555 0.00894 -0.00686 -0.27184 -0.03599 8 1PX -0.07237 0.08617 0.09139 0.57613 0.04521 9 1PY -0.11074 0.16866 0.21616 0.02087 -0.35066 10 1PZ 0.41739 -0.41340 -0.49322 0.12133 -0.20133 11 5 H 1S 0.06041 0.04696 -0.06014 -0.05916 0.39834 12 6 C 1S 0.00555 -0.00891 -0.00699 0.27186 -0.03595 13 1PX 0.07232 0.08608 -0.09143 0.57610 -0.04521 14 1PY -0.11053 -0.16856 0.21605 -0.02087 -0.35081 15 1PZ -0.41742 -0.41346 0.49327 0.12138 0.20124 16 7 H 1S 0.06047 -0.04699 -0.06007 0.05920 0.39838 17 8 C 1S -0.02267 0.02393 0.03309 -0.00368 -0.08208 18 1PX 0.07019 -0.07647 0.10615 0.13617 -0.01784 19 1PY -0.23466 0.23111 -0.13195 -0.00094 -0.29747 20 1PZ -0.49386 0.48068 -0.41000 0.03050 0.09027 21 9 H 1S 0.00851 0.00158 0.00259 -0.09528 -0.25118 22 10 H 1S 0.01047 -0.00726 -0.01041 0.21668 0.08769 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21752 0.23287 0.23334 1 1 C 1S 0.07971 0.19046 -0.09240 -0.17920 0.40630 2 1PX -0.08031 -0.22638 0.44254 -0.37119 0.11772 3 1PY -0.18183 0.36124 -0.12670 -0.07909 0.09167 4 1PZ -0.10745 0.11609 0.04470 -0.10421 0.05623 5 2 H 1S -0.30211 0.13401 0.13422 -0.08280 -0.15130 6 3 H 1S 0.04532 0.02330 -0.34980 0.46143 -0.39068 7 4 C 1S -0.24596 -0.39041 0.26640 -0.04181 -0.23217 8 1PX 0.04766 -0.15174 0.17602 0.22346 -0.20408 9 1PY -0.29845 0.22587 -0.14665 0.12019 0.03953 10 1PZ -0.07865 0.03296 -0.04457 0.08834 -0.00835 11 5 H 1S 0.43745 0.14962 -0.10875 -0.15036 0.18309 12 6 C 1S 0.24580 0.39051 0.26635 0.04406 -0.23185 13 1PX 0.04770 -0.15177 -0.17597 0.22155 0.20614 14 1PY 0.29854 -0.22581 -0.14637 -0.12037 0.03845 15 1PZ -0.07850 0.03293 0.04447 0.08804 0.00906 16 7 H 1S -0.43734 -0.14975 -0.10895 0.14841 0.18447 17 8 C 1S -0.07965 -0.19038 -0.09229 0.17571 0.40795 18 1PX -0.08010 -0.22656 -0.44251 -0.37011 -0.12104 19 1PY 0.18184 -0.36124 -0.12643 0.07817 0.09253 20 1PZ -0.10749 0.11609 -0.04463 -0.10337 -0.05695 21 9 H 1S 0.30201 -0.13398 0.13434 0.08386 -0.15057 22 10 H 1S -0.04516 -0.02352 -0.34985 -0.45794 -0.39481 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.20182 -0.37801 2 1PX 0.07808 0.06676 3 1PY 0.30202 0.14941 4 1PZ 0.14589 0.06866 5 2 H 1S 0.42507 0.40873 6 3 H 1S 0.02502 0.16869 7 4 C 1S -0.17898 -0.01344 8 1PX -0.11219 0.02074 9 1PY -0.15687 -0.28323 10 1PZ -0.10915 -0.08047 11 5 H 1S 0.27916 0.20734 12 6 C 1S -0.17892 0.01332 13 1PX 0.11233 0.02080 14 1PY -0.15715 0.28320 15 1PZ 0.10922 -0.08041 16 7 H 1S 0.27937 -0.20721 17 8 C 1S -0.20188 0.37792 18 1PX -0.07844 0.06678 19 1PY 0.30207 -0.14918 20 1PZ -0.14607 0.06873 21 9 H 1S 0.42531 -0.40853 22 10 H 1S 0.02471 -0.16861 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03933 1.09645 3 1PY -0.05129 0.04588 1.06593 4 1PZ -0.00995 0.02897 0.02952 1.04954 5 2 H 1S 0.55359 -0.27015 -0.68642 -0.34035 0.84623 6 3 H 1S 0.55676 0.79038 0.04340 0.17573 -0.00046 7 4 C 1S 0.32538 -0.32345 0.38958 0.09264 0.00428 8 1PX 0.30041 -0.11400 0.39573 -0.05577 -0.01145 9 1PY -0.39589 0.40493 -0.19135 -0.40214 0.01451 10 1PZ -0.09610 -0.05716 -0.39936 0.79974 0.00345 11 5 H 1S -0.00798 0.00466 -0.02165 -0.01318 0.08889 12 6 C 1S -0.00453 0.01839 0.00051 0.01512 -0.01914 13 1PX -0.01081 0.02876 -0.00663 -0.00266 -0.02846 14 1PY 0.00785 0.00178 -0.01069 0.03009 0.00013 15 1PZ -0.00458 0.02115 -0.01217 -0.01011 -0.00392 16 7 H 1S 0.03271 -0.04105 0.00365 0.07034 0.00639 17 8 C 1S -0.01061 0.01278 0.01818 -0.03163 0.00228 18 1PX -0.01276 0.00768 -0.00468 0.00005 0.00958 19 1PY 0.01820 0.00473 0.04764 -0.09512 -0.00112 20 1PZ 0.03167 0.00013 0.09511 -0.13951 -0.00729 21 9 H 1S 0.00229 -0.00958 -0.00111 0.00728 0.01504 22 10 H 1S 0.00387 -0.00207 -0.00699 0.00999 -0.00278 6 7 8 9 10 6 3 H 1S 0.85118 7 4 C 1S -0.01424 1.10585 8 1PX 0.00117 0.01170 0.97876 9 1PY 0.00990 0.05838 0.02666 1.03800 10 1PZ 0.00286 0.02516 0.00895 0.03111 0.99010 11 5 H 1S -0.02233 0.56275 0.27301 0.68033 0.32744 12 6 C 1S 0.05261 0.26155 -0.46090 -0.02296 -0.10661 13 1PX 0.07807 0.46090 -0.63704 -0.02237 -0.18304 14 1PY -0.00600 -0.02294 0.02235 0.09259 0.01954 15 1PZ 0.01767 0.10654 -0.18295 -0.01957 0.18125 16 7 H 1S -0.01135 -0.02064 0.02969 0.01339 -0.01620 17 8 C 1S 0.00387 -0.00453 0.01081 0.00786 0.00458 18 1PX 0.00206 -0.01840 0.02877 -0.00179 0.02115 19 1PY -0.00700 0.00051 0.00662 -0.01069 0.01218 20 1PZ -0.01001 -0.01512 -0.00269 -0.03009 -0.01010 21 9 H 1S -0.00278 -0.01914 0.02845 0.00013 0.00392 22 10 H 1S 0.00860 0.05261 -0.07807 -0.00600 -0.01770 11 12 13 14 15 11 5 H 1S 0.85876 12 6 C 1S -0.02065 1.10584 13 1PX -0.02970 -0.01171 0.97878 14 1PY 0.01339 0.05837 -0.02668 1.03799 15 1PZ 0.01623 -0.02514 0.00892 -0.03113 0.99010 16 7 H 1S -0.00242 0.56272 -0.27311 0.68041 -0.32724 17 8 C 1S 0.03272 0.32538 -0.30033 -0.39599 0.09586 18 1PX 0.04103 0.32348 -0.11407 -0.40479 -0.05689 19 1PY 0.00364 0.38957 -0.39567 -0.19142 0.39941 20 1PZ -0.07036 -0.09272 -0.05568 0.40202 0.79987 21 9 H 1S 0.00638 0.00428 0.01143 0.01453 -0.00338 22 10 H 1S -0.01136 -0.01424 -0.00120 0.00993 -0.00278 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00798 1.11920 18 1PX -0.00466 -0.03932 1.09644 19 1PY -0.02164 -0.05133 -0.04588 1.06595 20 1PZ 0.01320 0.00988 0.02896 -0.02949 1.04951 21 9 H 1S 0.08889 0.55359 0.27017 -0.68640 0.34039 22 10 H 1S -0.02233 0.55678 -0.79045 0.04357 -0.17532 21 22 21 9 H 1S 0.84623 22 10 H 1S -0.00047 0.85117 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09645 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04954 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84623 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85118 7 4 C 1S 0.00000 1.10585 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03800 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99010 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85876 12 6 C 1S 0.00000 1.10584 13 1PX 0.00000 0.00000 0.97878 14 1PY 0.00000 0.00000 0.00000 1.03799 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99010 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 0.85877 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09644 19 1PY 0.00000 0.00000 0.00000 1.06595 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04951 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 0.85117 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09645 3 1PY 1.06593 4 1PZ 1.04954 5 2 H 1S 0.84623 6 3 H 1S 0.85118 7 4 C 1S 1.10585 8 1PX 0.97876 9 1PY 1.03800 10 1PZ 0.99010 11 5 H 1S 0.85876 12 6 C 1S 1.10584 13 1PX 0.97878 14 1PY 1.03799 15 1PZ 0.99010 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09644 19 1PY 1.06595 20 1PZ 1.04951 21 9 H 1S 0.84623 22 10 H 1S 0.85117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331117 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846233 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851177 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112713 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858759 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112718 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858767 0.000000 0.000000 0.000000 8 C 0.000000 4.331110 0.000000 0.000000 9 H 0.000000 0.000000 0.846235 0.000000 10 H 0.000000 0.000000 0.000000 0.851172 Mulliken charges: 1 1 C -0.331117 2 H 0.153767 3 H 0.148823 4 C -0.112713 5 H 0.141241 6 C -0.112718 7 H 0.141233 8 C -0.331110 9 H 0.153765 10 H 0.148828 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028526 4 C 0.028528 6 C 0.028515 8 C -0.028517 APT charges: 1 1 C -0.427432 2 H 0.168143 3 H 0.195524 4 C -0.085381 5 H 0.149154 6 C -0.085415 7 H 0.149143 8 C -0.427411 9 H 0.168131 10 H 0.195528 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063765 4 C 0.063773 6 C 0.063727 8 C -0.063753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.1428 Z= 0.0012 Tot= 0.1428 N-N= 7.061116279375D+01 E-N=-1.143427494487D+02 KE=-1.311233025448D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034319 -1.013629 2 O -0.941992 -0.919928 3 O -0.802833 -0.789253 4 O -0.683119 -0.673573 5 O -0.614245 -0.577728 6 O -0.544822 -0.475383 7 O -0.536674 -0.498270 8 O -0.471846 -0.460852 9 O -0.435014 -0.423376 10 O -0.413338 -0.383765 11 O -0.358970 -0.340408 12 V 0.019414 -0.241465 13 V 0.063601 -0.213466 14 V 0.160020 -0.164465 15 V 0.195730 -0.190128 16 V 0.210838 -0.215785 17 V 0.214459 -0.145124 18 V 0.217519 -0.160845 19 V 0.232869 -0.178384 20 V 0.233337 -0.205518 21 V 0.235903 -0.192337 22 V 0.242632 -0.195032 Total kinetic energy from orbitals=-1.311233025448D+01 Exact polarizability: 50.219 -0.001 36.608 -3.213 0.002 11.224 Approx polarizability: 30.375 -0.001 29.172 -1.599 0.002 7.186 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 --- -3.6140 -2.4732 -0.0646 0.1711 0.3703 7.5142 Low frequencies --- 78.1530 281.9883 431.3528 Diagonal vibrational polarizability: 1.8280657 2.9908616 5.6203600 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 -- 78.1519 281.9883 431.3528 Red. masses -- 1.6796 2.2357 1.3830 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1998 0.7305 7.4173 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 -0.17 -0.18 0.39 0.38 -0.11 0.22 0.27 0.07 -0.29 3 1 -0.04 -0.05 -0.07 0.22 0.35 -0.07 -0.04 -0.02 0.49 4 6 0.02 0.06 -0.11 0.02 -0.08 -0.08 -0.05 -0.07 -0.07 5 1 0.15 0.17 -0.44 -0.03 0.04 -0.24 -0.12 -0.16 0.20 6 6 -0.02 0.06 0.11 -0.02 -0.08 0.08 -0.05 0.07 -0.07 7 1 -0.15 0.17 0.44 0.03 0.04 0.24 -0.12 0.16 0.20 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 -- 601.6292 675.1362 915.4609 Red. masses -- 1.7111 1.3263 1.5071 Frc consts -- 0.3649 0.3562 0.7442 IR Inten -- 1.8354 0.5685 5.0003 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 -0.27 0.24 -0.28 -0.15 -0.12 0.36 -0.36 0.16 -0.02 3 1 -0.11 -0.38 0.29 0.08 0.17 -0.52 0.14 -0.52 -0.16 4 6 0.09 0.14 -0.02 -0.03 -0.02 0.11 0.08 0.01 0.02 5 1 -0.02 0.12 0.07 -0.08 0.01 0.08 -0.02 0.06 -0.03 6 6 0.09 -0.14 -0.02 0.03 -0.02 -0.11 -0.08 0.01 -0.02 7 1 -0.02 -0.12 0.07 0.08 0.01 -0.08 0.02 0.06 0.02 8 6 -0.05 -0.03 0.02 0.02 0.02 0.01 -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 -- 935.3967 973.0403 1038.6926 Red. masses -- 1.1659 1.3852 1.5463 Frc consts -- 0.6011 0.7727 0.9829 IR Inten -- 29.0597 4.7823 38.8222 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 0.15 0.05 -0.22 0.00 -0.10 0.20 0.34 -0.20 0.09 3 1 -0.06 0.03 0.23 0.03 0.02 -0.08 -0.12 0.42 0.20 4 6 -0.01 -0.02 0.07 0.05 0.05 -0.11 0.07 0.08 0.00 5 1 0.20 0.19 -0.54 -0.05 -0.26 0.60 0.19 -0.08 0.20 6 6 -0.01 0.02 0.07 -0.05 0.05 0.11 0.07 -0.08 0.00 7 1 0.20 -0.19 -0.54 0.05 -0.26 -0.60 0.19 0.08 0.20 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 -- 1045.1074 1046.8104 1137.0109 Red. masses -- 1.3424 1.3382 1.6104 Frc consts -- 0.8639 0.8640 1.2266 IR Inten -- 18.0711 134.7234 0.0647 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 0.19 -0.45 -0.13 -0.18 0.47 0.27 -0.12 0.00 3 1 0.09 0.18 -0.43 -0.08 -0.21 0.42 0.04 0.03 -0.01 4 6 0.00 0.01 -0.03 -0.01 -0.02 0.03 0.11 0.06 0.09 5 1 0.02 0.00 -0.02 -0.02 -0.02 0.04 0.61 -0.11 0.00 6 6 0.00 0.01 0.03 -0.01 0.02 0.03 -0.11 0.06 -0.09 7 1 -0.02 0.00 0.02 -0.02 0.02 0.04 -0.61 -0.11 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 0.20 0.47 -0.13 0.17 0.45 -0.27 -0.12 0.00 10 1 -0.09 0.18 0.44 -0.07 0.21 0.41 -0.04 0.03 0.01 13 14 15 A A A Frequencies -- 1259.4096 1286.0991 1328.6275 Red. masses -- 1.1425 1.3854 1.0874 Frc consts -- 1.0677 1.3501 1.1310 IR Inten -- 0.3143 0.2021 10.9140 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 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 3 1 0.00 0.05 0.02 0.01 -0.08 -0.04 0.03 -0.46 -0.18 4 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 -0.03 0.03 0.00 5 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 0.14 -0.04 0.02 6 6 -0.04 0.01 -0.03 -0.09 0.05 -0.03 -0.03 -0.03 0.00 7 1 0.60 0.28 0.03 0.50 0.29 0.01 0.14 0.04 0.02 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 0.04 0.03 0.46 -0.18 16 17 18 A A A Frequencies -- 1350.5984 1778.1758 1789.3070 Red. masses -- 1.2741 8.4041 9.0973 Frc consts -- 1.3694 15.6563 17.1606 IR Inten -- 24.4934 2.3305 0.9343 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 -0.28 -0.07 2 1 0.42 -0.12 0.04 0.11 0.16 0.10 -0.11 -0.18 -0.08 3 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 0.19 -0.01 0.02 4 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 -0.37 0.28 0.05 5 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 -0.01 0.20 0.09 6 6 0.08 0.00 0.02 0.27 0.33 -0.07 0.38 0.29 -0.05 7 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 0.01 0.20 -0.09 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 -- 2721.5730 2723.6176 2746.4776 Red. masses -- 1.0802 1.0832 1.0829 Frc consts -- 4.7141 4.7342 4.8129 IR Inten -- 34.2163 0.0352 74.0334 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 -0.11 -0.39 -0.18 0.11 0.38 0.18 -0.05 -0.21 -0.10 3 1 -0.39 0.02 -0.07 0.42 -0.02 0.08 -0.30 0.01 -0.05 4 6 -0.01 -0.02 -0.01 0.00 0.02 0.01 0.02 0.04 0.02 5 1 0.13 0.33 0.16 -0.12 -0.29 -0.14 -0.19 -0.50 -0.24 6 6 -0.01 0.02 -0.01 0.00 0.02 -0.01 0.02 -0.04 0.02 7 1 0.13 -0.33 0.16 0.12 -0.30 0.14 -0.19 0.50 -0.24 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 -0.38 -0.02 -0.07 -0.42 -0.02 -0.08 -0.30 -0.01 -0.05 22 23 24 A A A Frequencies -- 2752.5360 2784.6384 2790.6788 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8198 4.8383 IR Inten -- 128.1649 140.6456 74.9898 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 0.04 0.01 2 1 0.05 0.20 0.09 0.15 0.43 0.21 -0.15 -0.43 -0.21 3 1 0.24 -0.01 0.05 -0.49 -0.01 -0.10 0.49 0.01 0.10 4 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.20 0.52 0.25 0.01 0.04 0.02 0.00 -0.02 -0.01 6 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.20 0.53 -0.25 0.01 -0.04 0.02 0.00 -0.02 0.01 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 -0.25 -0.01 -0.05 -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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.89300 322.54294 390.84958 X 0.99998 -0.00002 0.00661 Y 0.00002 1.00000 -0.00001 Z -0.00661 0.00001 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03243 0.26853 0.22160 Rotational constants (GHZ): 21.51242 5.59535 4.61748 Zero-point vibrational energy 206185.5 (Joules/Mol) 49.27951 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.44 405.72 620.62 865.61 971.37 (Kelvin) 1317.14 1345.83 1399.99 1494.45 1503.67 1506.12 1635.90 1812.01 1850.41 1911.60 1943.21 2558.40 2574.41 3915.73 3918.67 3951.56 3960.28 4006.47 4015.16 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= 0.051316 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129901 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097769 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.614 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 7.857 Vibration 1 0.599 1.964 3.937 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 0.248990D-23 -23.603818 -54.349800 Total V=0 0.329813D+13 12.518267 28.824376 Vib (Bot) 0.433074D-35 -35.363438 -81.427326 Vib (Bot) 1 0.263592D+01 0.420932 0.969231 Vib (Bot) 2 0.681091D+00 -0.166795 -0.384060 Vib (Bot) 3 0.403509D+00 -0.394147 -0.907556 Vib (Bot) 4 0.247776D+00 -0.605940 -1.395229 Vib (V=0) 0.573651D+01 0.758648 1.746851 Vib (V=0) 1 0.318292D+01 0.502826 1.157799 Vib (V=0) 2 0.134492D+01 0.128695 0.296332 Vib (V=0) 3 0.114251D+01 0.057860 0.133228 Vib (V=0) 4 0.105803D+01 0.024496 0.056405 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368136D+05 4.566008 10.513622 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008165 0.000038474 -0.000093166 2 1 0.000016884 -0.000003581 0.000039444 3 1 0.000004698 0.000011937 0.000014912 4 6 -0.000157475 -0.000053720 0.000042763 5 1 0.000024229 -0.000008562 0.000014569 6 6 0.000153632 -0.000000279 -0.000038132 7 1 -0.000026328 -0.000014789 0.000002975 8 6 -0.000007563 0.000066300 0.000005450 9 1 -0.000012904 -0.000024113 -0.000007706 10 1 -0.000003337 -0.000011667 0.000018893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157475 RMS 0.000049875 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097419 RMS 0.000027011 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 0.10953 0.11245 0.13356 0.14020 Eigenvalues --- 0.26894 0.26928 0.27509 0.27645 0.28097 Eigenvalues --- 0.28165 0.42714 0.77698 0.78865 Angle between quadratic step and forces= 53.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037058 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04293 0.00002 0.00000 0.00012 0.00012 2.04305 R2 2.04117 -0.00001 0.00000 -0.00004 -0.00004 2.04113 R3 2.51993 -0.00006 0.00000 -0.00012 -0.00012 2.51982 R4 2.06700 -0.00002 0.00000 -0.00008 -0.00008 2.06692 R5 2.77907 0.00010 0.00000 0.00031 0.00031 2.77938 R6 2.06702 -0.00002 0.00000 -0.00009 -0.00009 2.06692 R7 2.51991 -0.00004 0.00000 -0.00010 -0.00010 2.51982 R8 2.04293 0.00003 0.00000 0.00013 0.00013 2.04305 R9 2.04114 0.00000 0.00000 -0.00001 -0.00001 2.04113 A1 1.97693 0.00002 0.00000 0.00014 0.00014 1.97708 A2 2.15502 -0.00002 0.00000 -0.00019 -0.00019 2.15483 A3 2.15122 0.00000 0.00000 0.00004 0.00004 2.15126 A4 2.11993 0.00001 0.00000 0.00020 0.00020 2.12013 A5 2.16668 0.00003 0.00000 0.00012 0.00012 2.16680 A6 1.99649 -0.00003 0.00000 -0.00032 -0.00032 1.99617 A7 1.99644 -0.00002 0.00000 -0.00026 -0.00026 1.99617 A8 2.16679 0.00001 0.00000 0.00001 0.00001 2.16680 A9 2.11987 0.00001 0.00000 0.00026 0.00026 2.12013 A10 2.15492 -0.00001 0.00000 -0.00009 -0.00009 2.15483 A11 2.15115 0.00001 0.00000 0.00011 0.00011 2.15126 A12 1.97709 0.00000 0.00000 -0.00002 -0.00002 1.97708 D1 -3.13265 0.00003 0.00000 0.00062 0.00062 -3.13203 D2 -0.00561 0.00003 0.00000 0.00077 0.00077 -0.00484 D3 0.00207 -0.00002 0.00000 -0.00033 -0.00033 0.00174 D4 3.12911 -0.00001 0.00000 -0.00018 -0.00018 3.12893 D5 -2.37767 0.00001 0.00000 0.00057 0.00057 -2.37710 D6 0.77801 -0.00001 0.00000 -0.00003 -0.00003 0.77798 D7 0.75029 0.00001 0.00000 0.00072 0.00072 0.75101 D8 -2.37721 -0.00001 0.00000 0.00011 0.00011 -2.37710 D9 -0.00528 0.00001 0.00000 0.00044 0.00044 -0.00484 D10 3.12810 0.00003 0.00000 0.00083 0.00083 3.12893 D11 -3.13183 -0.00001 0.00000 -0.00020 -0.00020 -3.13203 D12 0.00155 0.00001 0.00000 0.00019 0.00019 0.00174 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001018 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-8.612734D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4706 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3335 -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) 113.2698 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4734 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2557 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4631 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1417 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3906 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3874 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1477 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4598 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4676 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2519 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.279 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4877 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3214 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1186 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2849 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.2305 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.5766 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 42.9887 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.2042 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -0.3025 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 179.2271 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.4408 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0888 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C4H6|XP715|06-Mar-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.30959752,0.78947367,0.|H,0.01557648,-0.1373873 3,0.451566|H,-1.36698952,0.80922767,-0.219618|C,0.50932948,1.81063867, -0.254518|H,0.14311248,2.73748667,-0.705357|C,1.94806948,1.81055467,0. 050024|H,2.31442748,2.73755167,0.500465|C,2.76698248,0.78938267,-0.204 456|H,2.44176448,-0.13732033,-0.656306|H,3.82450848,0.80952467,0.01439 8||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|RMSD=1.410e-009|RMS F=4.987e-005|ZeroPoint=0.0785319|Thermal=0.0834482|Dipole=0.0000776,0. 0561942,-0.0004894|DipoleDeriv=-0.5077233,0.0113358,-0.0049447,-0.0562 537,-0.3631072,-0.0013418,0.0150937,0.0098331,-0.4114654,0.0822172,-0. 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H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 13:30:34 2018.