Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 18064. 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 18-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\reactant 2.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 -5.8427 -0.78652 0. C -4.44754 -0.78652 0. C -3.75 0.42123 0. C -4.44765 1.62974 -0.0012 C -5.84248 1.62967 -0.00168 C -6.54008 0.42146 -0.00068 H -6.39246 -1.73883 0.00045 H -3.89745 2.58189 -0.00126 H -6.3926 2.58195 -0.00263 H -7.63968 0.42164 -0.00086 C -2.49021 0.49835 -0.19529 C -3.69448 -1.88287 -0.33804 H -1.81015 0.19495 0.57306 H -2.11482 0.86634 -1.12726 H -2.62623 -1.82436 -0.32 H -4.17558 -2.79618 -0.61965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,12) 1.3724 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,11) 1.2772 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,8) 1.0997 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,9) 1.0998 estimate D2E/DX2 ! ! R12 R(6,10) 1.0996 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.07 estimate D2E/DX2 ! ! R15 R(12,15) 1.07 estimate D2E/DX2 ! ! R16 R(12,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,12) 123.2803 estimate D2E/DX2 ! ! A6 A(3,2,12) 114.6676 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,11) 123.0664 estimate D2E/DX2 ! ! A9 A(4,3,11) 116.1507 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,8) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.992 estimate D2E/DX2 ! ! A19 A(3,11,13) 120.0 estimate D2E/DX2 ! ! A20 A(3,11,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,11,14) 120.0 estimate D2E/DX2 ! ! A22 A(2,12,15) 120.0 estimate D2E/DX2 ! ! A23 A(2,12,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,12,16) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,12) -162.8312 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,12) 17.1635 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,11) -169.4868 estimate D2E/DX2 ! ! D11 D(12,2,3,4) 164.2158 estimate D2E/DX2 ! ! D12 D(12,2,3,11) -5.2142 estimate D2E/DX2 ! ! D13 D(1,2,12,15) 180.0 estimate D2E/DX2 ! ! D14 D(1,2,12,16) 0.0 estimate D2E/DX2 ! ! D15 D(3,2,12,15) 16.3063 estimate D2E/DX2 ! ! D16 D(3,2,12,16) -163.6937 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D18 D(2,3,4,8) -179.9964 estimate D2E/DX2 ! ! D19 D(11,3,4,5) 170.1732 estimate D2E/DX2 ! ! D20 D(11,3,4,8) -9.8574 estimate D2E/DX2 ! ! D21 D(2,3,11,13) -73.9651 estimate D2E/DX2 ! ! D22 D(2,3,11,14) 106.0349 estimate D2E/DX2 ! ! D23 D(4,3,11,13) 116.2292 estimate D2E/DX2 ! ! D24 D(4,3,11,14) -63.7708 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D26 D(3,4,5,9) -179.9995 estimate D2E/DX2 ! ! D27 D(8,4,5,6) -179.9563 estimate D2E/DX2 ! ! D28 D(8,4,5,9) 0.0311 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D30 D(4,5,6,10) 179.9881 estimate D2E/DX2 ! ! D31 D(9,5,6,1) 179.975 estimate D2E/DX2 ! ! D32 D(9,5,6,10) 0.0007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.842697 -0.786517 0.000000 2 6 0 -4.447537 -0.786517 0.000000 3 6 0 -3.749999 0.421234 0.000000 4 6 0 -4.447653 1.629743 -0.001199 5 6 0 -5.842478 1.629665 -0.001678 6 6 0 -6.540079 0.421459 -0.000682 7 1 0 -6.392456 -1.738834 0.000450 8 1 0 -3.897453 2.581886 -0.001258 9 1 0 -6.392600 2.581946 -0.002631 10 1 0 -7.639683 0.421642 -0.000862 11 6 0 -2.490206 0.498347 -0.195292 12 6 0 -3.694478 -1.882866 -0.338044 13 1 0 -1.810146 0.194954 0.573064 14 1 0 -2.114825 0.866344 -1.127261 15 1 0 -2.626231 -1.824358 -0.320004 16 1 0 -4.175578 -2.796179 -0.619652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 3.889745 3.413024 2.165678 1.099680 2.165606 9 H 3.413055 3.889707 3.413506 2.165528 1.099761 10 H 2.165365 3.413128 3.889684 3.412999 2.165471 11 C 3.595582 2.349501 1.277170 2.269213 3.543317 12 C 2.435385 1.372353 2.329428 3.608208 4.130971 13 H 4.189649 2.871849 2.035346 3.056933 4.318382 14 H 4.230803 3.073143 2.035346 2.700533 3.967996 15 H 3.394874 2.120536 2.531391 3.917911 4.730312 16 H 2.683653 2.120536 3.304063 4.477197 4.769543 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.413344 4.989355 0.000000 9 H 2.165516 4.320781 2.495147 0.000000 10 H 1.099604 2.494641 4.320988 2.494420 0.000000 11 C 4.055275 4.502315 2.521731 4.427999 5.153717 12 C 3.677115 2.722941 4.482035 5.227515 4.581385 13 H 4.769985 5.006495 3.222443 5.198850 5.862105 14 H 4.588025 5.133888 2.718222 4.744201 5.656022 15 H 4.523700 3.780801 4.597020 5.805323 5.502824 16 H 4.040691 2.533190 5.420641 5.849797 4.768364 11 12 13 14 15 11 C 0.000000 12 C 2.672232 0.000000 13 H 1.070000 2.949265 0.000000 14 H 1.070000 3.267464 1.853294 0.000000 15 H 2.330024 1.070000 2.353973 2.855359 0.000000 16 H 3.724843 1.070000 3.995587 4.233018 1.853294 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658558 1.399664 -0.065871 2 6 0 0.562270 0.728109 -0.137037 3 6 0 0.593948 -0.666030 -0.112649 4 6 0 -0.595512 -1.389240 -0.015859 5 6 0 -1.815977 -0.717769 0.055764 6 6 0 -1.847560 0.676780 0.030362 7 1 0 -0.683345 2.498818 -0.085563 8 1 0 -0.570283 -2.488462 0.003412 9 1 0 -2.753584 -1.287460 0.132060 10 1 0 -2.809838 1.205913 0.086641 11 6 0 1.672771 -1.336289 0.021716 12 6 0 1.769743 1.332811 0.107299 13 1 0 2.360517 -1.412368 -0.794445 14 1 0 1.888854 -1.821748 0.950445 15 1 0 2.675235 0.766999 0.037719 16 1 0 1.805696 2.370097 0.367383 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5493226 2.4344085 1.4635416 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.244493852493 2.644981321963 -0.124478153010 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 C2 Shell 2 SP 6 bf 5 - 8 1.062536986148 1.375927184396 -0.258962387046 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 C3 Shell 3 SP 6 bf 9 - 12 1.122398171466 -1.258613687589 -0.212875233282 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 C4 Shell 4 SP 6 bf 13 - 16 -1.125355309526 -2.625283505204 -0.029969603015 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 C5 Shell 5 SP 6 bf 17 - 20 -3.431699470419 -1.356387713126 0.105377902809 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 C6 Shell 6 SP 6 bf 21 - 24 -3.491381961323 1.278928174743 0.057376736135 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 25 - 25 -1.291334977496 4.722082331146 -0.161690664592 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 H8 Shell 8 S 6 bf 26 - 26 -1.077678084815 -4.702511551406 0.006447063943 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 27 - 27 -5.203519239345 -2.432946192789 0.249556440718 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 28 - 28 -5.309824980446 2.278844472804 0.163727777561 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 C11 Shell 11 SP 6 bf 29 - 32 3.161079642513 -2.525220965141 0.041036409104 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 C12 Shell 12 SP 6 bf 33 - 36 3.344329032432 2.518647464231 0.202765810041 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 H13 Shell 13 S 6 bf 37 - 37 4.460730198703 -2.668988850789 -1.501283715289 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 H14 Shell 14 S 6 bf 38 - 38 3.569415963642 -3.442603928575 1.796081152526 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 H15 Shell 15 S 6 bf 39 - 39 5.055461358221 1.449418968127 0.071279184954 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 H16 Shell 16 S 6 bf 40 - 40 3.412270328746 4.478835105846 0.694253869764 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.9918950959 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.180943501790 A.U. after 18 cycles NFock= 17 Conv=0.29D-08 -V/T= 1.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.13650 -1.03286 -0.99935 -0.88580 -0.84903 Alpha occ. eigenvalues -- -0.77104 -0.71557 -0.62326 -0.60291 -0.57753 Alpha occ. eigenvalues -- -0.55944 -0.52072 -0.51788 -0.49978 -0.47090 Alpha occ. eigenvalues -- -0.45183 -0.43951 -0.39035 -0.35968 -0.28895 Alpha virt. eigenvalues -- -0.04789 0.02604 0.03467 0.09630 0.15464 Alpha virt. eigenvalues -- 0.15473 0.17758 0.17997 0.18774 0.19606 Alpha virt. eigenvalues -- 0.20095 0.21163 0.21899 0.22232 0.22383 Alpha virt. eigenvalues -- 0.22638 0.23243 0.23315 0.23576 0.24987 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.13650 -1.03286 -0.99935 -0.88580 -0.84903 1 1 C 1S 0.27178 0.30985 0.31512 -0.31766 -0.19505 2 1PX 0.04899 -0.12242 0.12904 0.18418 -0.16371 3 1PY -0.11440 -0.08398 0.00517 0.00188 0.01781 4 1PZ 0.00261 0.00694 -0.00126 -0.00531 0.01905 5 2 C 1S 0.43084 -0.05979 0.41121 0.12361 -0.15032 6 1PX -0.02378 -0.20059 0.04711 0.18636 0.26013 7 1PY -0.09986 0.08525 0.18342 0.04898 0.04515 8 1PZ 0.02478 -0.00705 0.03150 0.02160 0.01821 9 3 C 1S 0.50551 -0.26923 -0.19324 -0.09018 -0.13523 10 1PX -0.01596 -0.20616 0.05754 -0.16766 0.26908 11 1PY 0.04427 0.05857 0.24942 0.09447 -0.04858 12 1PZ 0.02156 -0.01355 -0.01791 -0.00460 0.00909 13 4 C 1S 0.32163 0.10244 -0.38270 0.29501 -0.22546 14 1PX 0.07032 -0.18643 -0.01381 -0.18884 -0.13127 15 1PY 0.11904 0.07271 -0.01610 0.01154 -0.02479 16 1PZ -0.00273 0.00555 -0.00106 0.00863 0.01581 17 5 C 1S 0.23073 0.39315 -0.25043 0.29723 0.28662 18 1PX 0.10347 0.03252 -0.07490 0.07464 -0.19049 19 1PY 0.04168 0.11272 0.06763 -0.19462 0.14896 20 1PZ -0.00721 -0.00579 0.00439 -0.00188 0.01374 21 6 C 1S 0.22074 0.45824 0.00908 -0.28429 0.32669 22 1PX 0.09707 0.07733 0.06574 -0.07134 -0.17756 23 1PY -0.04497 -0.06212 0.12230 -0.21173 -0.12903 24 1PZ -0.00481 -0.00518 -0.00513 0.01083 0.01753 25 7 H 1S 0.07431 0.10060 0.14467 -0.14265 -0.07265 26 8 H 1S 0.09553 0.00920 -0.16457 0.12348 -0.08631 27 9 H 1S 0.05761 0.13660 -0.09935 0.15235 0.17754 28 10 H 1S 0.05449 0.16110 0.00515 -0.14744 0.19981 29 11 C 1S 0.27719 -0.35509 -0.20171 -0.31281 0.27915 30 1PX -0.12856 0.08090 0.09629 0.02228 0.09050 31 1PY 0.09226 -0.07416 0.02448 0.00200 0.00995 32 1PZ -0.01036 0.01387 -0.00055 0.00533 -0.00654 33 12 C 1S 0.20224 -0.16410 0.38974 0.34549 0.31130 34 1PX -0.09230 0.00527 -0.13228 -0.02935 0.09234 35 1PY -0.07603 0.06474 -0.02108 -0.00155 -0.01372 36 1PZ -0.01408 0.01132 -0.01862 -0.00435 0.00204 37 13 H 1S 0.09325 -0.14035 -0.06076 -0.13668 0.16690 38 14 H 1S 0.09459 -0.13188 -0.08925 -0.13954 0.13461 39 15 H 1S 0.08634 -0.09985 0.12935 0.13816 0.20373 40 16 H 1S 0.06122 -0.04377 0.16918 0.15851 0.14222 6 7 8 9 10 O O O O O Eigenvalues -- -0.77104 -0.71557 -0.62326 -0.60291 -0.57753 1 1 C 1S 0.28716 0.11680 -0.02243 -0.08555 -0.16353 2 1PX -0.02525 0.29296 -0.04064 0.30148 -0.00983 3 1PY 0.20679 0.00929 -0.28968 -0.06029 -0.24781 4 1PZ 0.00930 -0.02699 0.00915 0.02367 0.03434 5 2 C 1S -0.19097 0.18676 -0.10234 0.03386 0.20348 6 1PX -0.02787 -0.15275 -0.16227 -0.13323 0.13652 7 1PY 0.33877 0.12664 -0.04538 0.26454 0.06285 8 1PZ 0.02761 -0.01577 0.00855 0.08740 0.05740 9 3 C 1S -0.20185 -0.16564 -0.10129 0.03666 -0.20241 10 1PX -0.01770 0.18529 -0.13734 -0.13482 -0.09665 11 1PY -0.33290 0.09693 0.03532 -0.25567 0.10386 12 1PZ 0.03883 -0.01194 0.01362 0.13751 0.07322 13 4 C 1S 0.29053 -0.13566 -0.02991 -0.07027 0.17683 14 1PX -0.03151 -0.27458 -0.05952 0.30610 -0.02702 15 1PY -0.20185 -0.01570 0.27263 0.08051 -0.25649 16 1PZ 0.01563 0.02052 0.00160 0.03569 0.04417 17 5 C 1S -0.05614 0.26240 -0.02512 0.01064 -0.17982 18 1PX 0.10069 -0.09462 0.32851 -0.16002 0.14890 19 1PY -0.19031 -0.15996 0.17529 0.28324 0.06219 20 1PZ -0.00052 0.01238 -0.02449 0.03432 0.01363 21 6 C 1S -0.07524 -0.24232 -0.03248 0.02577 0.17953 22 1PX 0.09201 0.06278 0.34842 -0.16519 -0.12405 23 1PY 0.18235 -0.17556 -0.16734 -0.27986 0.11431 24 1PZ -0.00646 -0.00207 -0.02062 0.04353 0.02733 25 7 H 1S 0.25307 0.05425 -0.19758 -0.08296 -0.25928 26 8 H 1S 0.24912 -0.05478 -0.18883 -0.07995 0.26960 27 9 H 1S -0.01636 0.22048 -0.25832 -0.00039 -0.20154 28 10 H 1S -0.02844 -0.19563 -0.27049 0.02063 0.20611 29 11 C 1S 0.17723 0.28099 0.11976 0.01557 0.04785 30 1PX 0.04838 0.19681 0.23718 -0.16999 0.24632 31 1PY -0.14733 -0.06656 -0.13077 -0.13987 -0.19830 32 1PZ 0.03756 0.00198 0.03444 0.22143 0.17361 33 12 C 1S 0.21257 -0.25840 0.10516 0.01458 -0.03283 34 1PX 0.05822 -0.18868 0.24136 -0.19677 -0.26066 35 1PY 0.17118 -0.04705 0.10001 0.29539 -0.19559 36 1PZ 0.02900 -0.03845 0.05526 0.07120 -0.05423 37 13 H 1S 0.09535 0.21244 0.15530 -0.16786 0.05968 38 14 H 1S 0.14946 0.18130 0.15067 0.14501 0.22191 39 15 H 1S 0.08627 -0.18941 0.15913 -0.21161 -0.09515 40 16 H 1S 0.20723 -0.16590 0.12978 0.19731 -0.17205 11 12 13 14 15 O O O O O Eigenvalues -- -0.55944 -0.52072 -0.51788 -0.49978 -0.47090 1 1 C 1S 0.05749 -0.07154 0.01187 -0.07931 0.02075 2 1PX -0.14096 -0.05633 -0.14304 -0.13280 0.15414 3 1PY 0.08098 0.41238 -0.15844 -0.14855 0.06359 4 1PZ 0.12326 0.01674 0.07040 0.10729 0.38528 5 2 C 1S -0.05595 -0.03630 -0.03949 0.00513 -0.03360 6 1PX 0.07296 0.32056 0.20238 -0.03983 -0.10807 7 1PY -0.12240 0.08450 0.20078 -0.14633 -0.00462 8 1PZ 0.21036 0.01846 0.07138 0.11366 0.35017 9 3 C 1S 0.01168 0.00930 -0.05405 0.06824 -0.01475 10 1PX 0.07178 -0.09551 0.37117 0.09284 -0.04269 11 1PY 0.10364 -0.03841 -0.19669 0.16529 0.00494 12 1PZ 0.37164 -0.00279 0.02311 0.02278 0.15388 13 4 C 1S -0.06304 0.06138 -0.02663 -0.01902 0.04088 14 1PX -0.10688 -0.09393 -0.13729 -0.20257 0.08715 15 1PY 0.08626 0.41175 -0.17571 0.07100 -0.04221 16 1PZ 0.20509 -0.00502 0.04259 0.05353 0.26087 17 5 C 1S 0.05541 0.04414 0.03472 -0.02250 -0.01826 18 1PX 0.02227 0.35822 0.16571 0.07923 0.00149 19 1PY -0.13609 0.08368 0.15509 -0.28602 0.09742 20 1PZ 0.12897 -0.02241 0.02180 0.05758 0.34523 21 6 C 1S -0.05743 -0.00602 0.06432 0.01593 -0.01026 22 1PX 0.12485 -0.14668 0.35311 -0.02166 -0.07057 23 1PY 0.09130 -0.03611 -0.15475 0.30308 -0.08316 24 1PZ 0.08791 0.02362 0.02218 0.07225 0.41242 25 7 H 1S 0.08418 0.26270 -0.11224 -0.14574 0.05195 26 8 H 1S -0.09132 -0.26706 0.10372 -0.06874 0.05773 27 9 H 1S 0.07113 -0.23639 -0.14581 0.05191 -0.03407 28 10 H 1S -0.07315 0.07985 -0.24950 0.13748 0.02844 29 11 C 1S -0.01747 0.02680 -0.01440 0.04826 -0.01749 30 1PX -0.12709 0.08179 -0.31530 0.02716 0.14737 31 1PY 0.02926 -0.03256 0.22451 0.07622 0.11882 32 1PZ 0.55938 -0.05005 -0.11263 -0.06255 -0.26693 33 12 C 1S -0.00142 -0.02024 -0.00077 -0.01499 -0.02895 34 1PX 0.06171 -0.30726 -0.26723 -0.20167 0.08586 35 1PY -0.15085 -0.05703 -0.03539 0.49442 -0.11205 36 1PZ 0.09069 -0.05869 -0.02447 0.18636 0.20399 37 13 H 1S -0.33998 0.07745 -0.11727 0.06039 0.20944 38 14 H 1S 0.27545 0.00423 -0.20172 -0.03489 -0.19841 39 15 H 1S 0.07433 -0.17359 -0.15296 -0.32141 0.08648 40 16 H 1S -0.08275 -0.06751 -0.04595 0.37126 -0.05871 16 17 18 19 20 O O O O O Eigenvalues -- -0.45183 -0.43951 -0.39035 -0.35968 -0.28895 1 1 C 1S -0.01141 0.00998 -0.01248 0.00060 0.00375 2 1PX 0.32009 0.14954 -0.05645 0.04188 0.02137 3 1PY 0.08704 -0.29249 -0.00124 0.02725 -0.01558 4 1PZ -0.12426 0.01418 -0.11925 0.44423 0.29770 5 2 C 1S 0.01254 0.01238 0.03658 0.04016 -0.05508 6 1PX -0.26423 -0.11854 0.05174 -0.00585 0.00565 7 1PY -0.03465 0.34047 0.00389 -0.07370 0.11987 8 1PZ -0.09541 0.00118 -0.51051 -0.08084 -0.13190 9 3 C 1S -0.01895 -0.03958 0.01925 0.01587 0.00969 10 1PX 0.30058 0.02586 -0.01845 0.04994 -0.02879 11 1PY 0.11284 -0.32843 0.02391 0.00843 0.02300 12 1PZ 0.04991 0.02194 -0.06395 -0.44796 0.26748 13 4 C 1S 0.02592 -0.00963 -0.00522 -0.05300 0.07255 14 1PX -0.31876 -0.07667 0.03885 -0.13090 0.09007 15 1PY -0.11634 0.31435 0.00363 -0.03694 0.03076 16 1PZ 0.04790 0.02878 0.40608 -0.38063 -0.27452 17 5 C 1S -0.02285 -0.00062 0.00286 0.01456 -0.01826 18 1PX 0.33064 0.09206 0.02117 0.05270 -0.06488 19 1PY 0.11702 -0.29747 0.00707 -0.00380 0.00271 20 1PZ -0.03522 0.03041 0.51405 -0.03029 -0.27961 21 6 C 1S 0.02687 -0.00005 0.00793 0.00027 0.00331 22 1PX -0.32164 -0.11831 0.05446 0.01581 0.02747 23 1PY -0.11485 0.29518 0.01349 0.00132 0.01189 24 1PZ -0.04513 0.03034 0.23806 0.46485 0.19533 25 7 H 1S 0.06506 -0.25118 -0.00364 0.01871 -0.02568 26 8 H 1S 0.09872 -0.27150 0.00227 -0.00157 0.00991 27 9 H 1S -0.30204 0.06538 0.01286 -0.03631 0.03062 28 10 H 1S 0.20287 0.21059 -0.02166 0.01134 -0.00754 29 11 C 1S 0.03264 0.02979 -0.00359 0.01019 0.00349 30 1PX -0.13130 -0.18617 -0.00919 -0.21561 0.29020 31 1PY 0.21395 0.03524 -0.04346 -0.30181 0.50245 32 1PZ 0.10289 -0.07772 0.01981 0.05788 0.18553 33 12 C 1S -0.06529 0.03045 0.00315 0.00610 -0.03460 34 1PX 0.25007 0.05760 0.02880 0.05766 0.01953 35 1PY 0.11042 -0.21011 0.14785 0.00162 0.13779 36 1PZ 0.00721 -0.09497 -0.43847 -0.05336 -0.43974 37 13 H 1S -0.11617 -0.03426 -0.01752 -0.15419 0.04641 38 14 H 1S -0.01498 -0.08193 0.02976 0.15247 -0.04786 39 15 H 1S 0.09071 0.14663 -0.02309 0.02363 -0.00647 40 16 H 1S 0.06212 -0.17458 0.04013 -0.00078 0.00793 21 22 23 24 25 V V V V V Eigenvalues -- -0.04789 0.02604 0.03467 0.09630 0.15464 1 1 C 1S 0.00658 -0.01353 0.00545 0.01686 0.03556 2 1PX -0.01361 -0.04923 -0.01393 -0.01582 0.42011 3 1PY -0.02068 -0.00071 -0.00796 -0.02100 -0.01072 4 1PZ -0.35556 -0.44532 -0.18343 -0.37052 -0.05101 5 2 C 1S -0.04116 0.04705 -0.04127 -0.07157 -0.05643 6 1PX 0.01035 -0.00231 -0.04021 -0.03933 0.37866 7 1PY 0.11065 -0.06374 -0.04289 -0.01015 -0.03666 8 1PZ -0.14890 -0.06507 0.51821 0.44017 0.04679 9 3 C 1S -0.00481 -0.03266 0.02246 0.03781 -0.07286 10 1PX -0.00655 -0.00131 -0.01718 -0.00149 0.35085 11 1PY -0.06768 0.03315 0.02637 -0.01744 0.10975 12 1PZ -0.24524 0.53082 0.00536 -0.40546 -0.00071 13 4 C 1S 0.05824 -0.03315 -0.02094 0.00264 0.05836 14 1PX 0.06041 -0.05974 -0.05582 0.02556 0.40101 15 1PY 0.03377 -0.02510 -0.02360 0.00761 0.07635 16 1PZ -0.32289 -0.23919 -0.44194 0.36330 -0.03573 17 5 C 1S -0.00611 0.00332 -0.00217 -0.00484 0.06386 18 1PX 0.00664 -0.00636 0.02966 -0.02520 0.24321 19 1PY 0.00941 -0.00516 0.00739 -0.00944 -0.01234 20 1PZ 0.32565 -0.15629 0.49878 -0.36069 -0.01080 21 6 C 1S 0.00494 -0.00156 -0.01005 -0.00947 0.06288 22 1PX 0.02811 0.03351 -0.02638 0.01278 0.26679 23 1PY 0.01559 0.00724 -0.01387 -0.00471 0.10491 24 1PZ 0.24894 0.52224 -0.16958 0.36411 -0.01373 25 7 H 1S -0.02417 0.01618 0.00973 0.00074 -0.01682 26 8 H 1S -0.00962 0.00038 0.00798 0.00432 0.02248 27 9 H 1S 0.01890 -0.00910 -0.00648 0.00001 0.20255 28 10 H 1S -0.00206 -0.00167 0.00300 0.00605 0.17966 29 11 C 1S 0.00075 0.00884 0.00834 -0.01099 -0.07475 30 1PX 0.22116 -0.16357 -0.02295 0.08583 0.12931 31 1PY 0.39500 -0.26782 -0.03025 0.12223 -0.14206 32 1PZ 0.21764 -0.15453 -0.01342 0.04841 -0.02398 33 12 C 1S 0.00141 0.01358 0.01037 0.02207 -0.11533 34 1PX -0.08495 0.01186 0.02624 -0.02255 0.23372 35 1PY -0.10832 -0.01124 0.09907 0.04752 0.07476 36 1PZ 0.46082 0.01753 -0.44610 -0.23805 0.01981 37 13 H 1S -0.05176 0.09491 -0.00370 -0.07703 -0.08050 38 14 H 1S 0.05327 -0.10459 0.00200 0.08665 -0.02033 39 15 H 1S -0.00793 -0.01104 0.00959 0.01022 -0.09874 40 16 H 1S 0.00040 0.00852 -0.01801 -0.01974 0.01074 26 27 28 29 30 V V V V V Eigenvalues -- 0.15473 0.17758 0.17997 0.18774 0.19606 1 1 C 1S -0.11221 0.01548 0.07708 0.39814 -0.18074 2 1PX -0.05878 0.20982 0.41720 -0.09330 -0.02853 3 1PY 0.26475 0.04535 -0.06645 -0.28118 0.12150 4 1PZ -0.01948 -0.01053 -0.03153 0.00745 -0.02076 5 2 C 1S -0.01787 0.05977 -0.25674 -0.15532 0.46158 6 1PX -0.03819 0.02077 0.35342 0.23969 0.15949 7 1PY 0.50365 -0.36288 0.03451 0.01076 0.05438 8 1PZ 0.04014 -0.00665 -0.01315 -0.00860 0.08887 9 3 C 1S 0.14423 -0.14692 0.25260 -0.04886 -0.08167 10 1PX -0.02214 -0.02194 -0.37237 0.23880 0.04528 11 1PY 0.43344 -0.31691 0.01844 0.15887 -0.19490 12 1PZ -0.02134 0.00345 0.01080 0.00148 -0.01976 13 4 C 1S 0.03423 0.07624 -0.08874 0.32945 0.23177 14 1PX -0.06506 -0.22935 -0.41406 -0.06855 -0.07835 15 1PY 0.16963 0.11341 -0.10095 0.29525 -0.09362 16 1PZ 0.00532 0.01538 0.03122 -0.00605 0.01311 17 5 C 1S 0.04382 0.11325 -0.18682 -0.14331 -0.10055 18 1PX -0.07887 -0.16231 -0.19873 -0.32218 -0.15417 19 1PY 0.29427 0.51428 -0.08102 0.05835 -0.09491 20 1PZ -0.00152 0.00024 0.01246 0.02812 0.00797 21 6 C 1S -0.00773 -0.16609 0.19330 -0.15518 0.33363 22 1PX 0.05596 0.05686 0.21167 -0.35387 -0.06839 23 1PY 0.31359 0.48240 -0.06824 -0.14512 0.05637 24 1PZ -0.00250 -0.01492 -0.01152 0.02710 0.01158 25 7 H 1S -0.23833 -0.06416 0.01544 -0.03983 0.03154 26 8 H 1S 0.20349 0.07348 -0.02186 0.03581 -0.29156 27 9 H 1S 0.06704 0.04273 -0.07281 -0.13816 -0.08659 28 10 H 1S -0.12778 -0.05628 0.07426 -0.11975 -0.35478 29 11 C 1S 0.02947 0.02674 -0.01065 -0.00588 0.01106 30 1PX -0.14164 0.04154 -0.08737 0.04019 0.06588 31 1PY -0.01351 0.03732 0.06821 -0.08215 -0.00359 32 1PZ -0.06950 0.04154 0.01406 -0.06396 0.03209 33 12 C 1S -0.07036 0.01731 0.00609 0.01754 -0.22071 34 1PX 0.11161 -0.04073 0.09071 0.10635 0.33606 35 1PY 0.13042 -0.09631 0.02152 -0.01594 0.17473 36 1PZ 0.06730 -0.05213 0.03430 0.01009 0.05165 37 13 H 1S 0.02240 -0.01679 0.11329 -0.08752 -0.03091 38 14 H 1S 0.08665 -0.06173 0.06101 0.02100 -0.05190 39 15 H 1S 0.07399 -0.05544 -0.08974 -0.13518 -0.01060 40 16 H 1S -0.13761 0.12343 -0.04769 0.00635 -0.01882 31 32 33 34 35 V V V V V Eigenvalues -- 0.20095 0.21163 0.21899 0.22232 0.22383 1 1 C 1S 0.28747 -0.13071 -0.26623 -0.14698 -0.07821 2 1PX -0.05678 -0.20286 0.14123 -0.00175 0.11724 3 1PY 0.12826 -0.31949 -0.22565 0.11195 -0.02742 4 1PZ -0.00404 0.00950 -0.00045 -0.00016 -0.00961 5 2 C 1S 0.03374 0.28135 -0.11123 0.01025 -0.07999 6 1PX 0.14919 0.21136 -0.07348 -0.13241 -0.02181 7 1PY 0.03235 0.11367 0.05418 0.01359 -0.01415 8 1PZ 0.01107 0.05074 -0.02126 -0.00811 0.00645 9 3 C 1S 0.21081 -0.13829 0.20337 -0.01971 -0.29319 10 1PX -0.04576 -0.17464 0.14882 0.16382 -0.09964 11 1PY -0.10427 -0.05152 -0.03987 0.05698 0.22684 12 1PZ 0.01545 -0.03119 0.02475 0.01618 -0.01420 13 4 C 1S -0.20408 -0.13487 -0.17869 0.32589 0.08047 14 1PX 0.11072 -0.00118 0.02317 -0.05302 0.22873 15 1PY -0.25409 0.08096 0.20311 -0.01136 -0.02566 16 1PZ -0.00395 0.00720 -0.01019 -0.00136 -0.01490 17 5 C 1S 0.49014 0.12810 0.18746 0.00957 0.21645 18 1PX -0.03318 -0.02193 -0.15608 -0.38480 -0.11457 19 1PY -0.09098 0.09772 -0.15635 -0.00335 -0.13338 20 1PZ -0.00025 -0.00473 0.01502 0.02931 0.01115 21 6 C 1S -0.18432 -0.33822 0.19341 -0.13118 0.10569 22 1PX -0.08897 0.07300 -0.02546 0.41411 0.01144 23 1PY 0.10185 -0.02355 0.19438 -0.09732 0.12926 24 1PZ 0.00639 -0.00062 -0.00343 -0.02739 -0.00277 25 7 H 1S -0.34997 0.37538 0.38260 0.00064 0.07094 26 8 H 1S -0.08023 0.17967 0.31657 -0.23799 -0.08439 27 9 H 1S -0.44952 -0.07057 -0.31207 -0.28229 -0.27772 28 10 H 1S 0.03524 0.30624 -0.23224 0.43163 -0.11085 29 11 C 1S -0.08537 0.04425 -0.03060 0.03335 -0.01454 30 1PX 0.13725 -0.15778 0.23496 0.08598 -0.32520 31 1PY -0.06455 0.13521 -0.15057 -0.06421 0.21930 32 1PZ 0.06212 0.01923 0.00394 -0.08663 -0.15991 33 12 C 1S -0.01592 -0.10137 0.01640 -0.05174 -0.11562 34 1PX 0.12166 0.29288 -0.12372 -0.16971 0.00124 35 1PY 0.06253 0.16675 0.02028 0.08456 -0.31265 36 1PZ 0.02722 0.06703 0.00302 0.00648 -0.07942 37 13 H 1S 0.02564 0.10102 -0.14317 -0.15970 0.11388 38 14 H 1S -0.05081 0.04497 -0.10283 0.00387 0.31055 39 15 H 1S -0.05862 -0.07672 0.10865 0.22704 -0.08986 40 16 H 1S -0.04803 -0.10753 -0.04374 -0.04059 0.37808 36 37 38 39 40 V V V V V Eigenvalues -- 0.22638 0.23243 0.23315 0.23576 0.24987 1 1 C 1S 0.03841 0.08431 0.00270 0.15180 0.06173 2 1PX -0.07657 0.11085 -0.04181 0.01414 0.04739 3 1PY 0.27454 0.09985 -0.14961 -0.04567 -0.04236 4 1PZ -0.00733 -0.01061 -0.00721 -0.00420 -0.00554 5 2 C 1S 0.19085 -0.00490 -0.05943 0.05004 -0.05862 6 1PX 0.00033 0.03670 0.09583 0.22199 0.11110 7 1PY 0.01223 -0.22889 0.17512 -0.08553 -0.00823 8 1PZ 0.03602 0.00219 0.03634 -0.00837 0.00179 9 3 C 1S -0.03719 -0.30658 0.17053 -0.01869 -0.19272 10 1PX -0.00895 0.01317 0.06965 -0.06890 -0.30285 11 1PY -0.14529 0.03783 0.07528 -0.11546 0.20380 12 1PZ -0.01100 -0.08778 -0.07753 0.07799 -0.03415 13 4 C 1S -0.18643 0.02328 0.06874 -0.10978 -0.02244 14 1PX -0.07299 0.13703 -0.04196 -0.02472 0.07467 15 1PY 0.36033 0.21087 -0.10741 0.02402 -0.08398 16 1PZ 0.00228 0.00341 0.02080 -0.01581 0.00825 17 5 C 1S -0.13611 0.01733 -0.00446 -0.01521 0.05915 18 1PX -0.09909 -0.09816 0.02983 0.08952 0.04814 19 1PY -0.19204 -0.14703 0.10878 0.00757 -0.01566 20 1PZ 0.00859 0.00597 -0.00854 -0.00287 -0.00751 21 6 C 1S 0.07180 0.11484 -0.09645 -0.01859 0.00017 22 1PX 0.14223 0.00927 -0.04531 -0.11296 -0.05351 23 1PY -0.22823 -0.02768 0.02629 -0.01985 0.03053 24 1PZ -0.00277 0.00109 0.00645 0.00896 0.00490 25 7 H 1S -0.25904 -0.12333 0.10021 -0.06715 -0.00754 26 8 H 1S 0.43775 0.15202 -0.13236 0.08988 -0.04355 27 9 H 1S -0.06656 -0.13527 0.06753 0.06965 -0.01046 28 10 H 1S 0.14537 -0.05360 0.01931 -0.05554 -0.04268 29 11 C 1S 0.06526 0.00703 -0.08386 -0.10867 0.63645 30 1PX 0.06382 -0.30075 -0.04349 0.02181 -0.00621 31 1PY -0.01896 0.04156 -0.17788 0.10300 -0.00260 32 1PZ 0.03869 0.31181 0.38365 -0.30044 -0.00931 33 12 C 1S -0.19865 0.07191 -0.37982 -0.37622 -0.07826 34 1PX 0.12450 -0.16848 -0.10977 -0.24510 -0.04622 35 1PY -0.22089 0.30158 -0.14795 0.23404 0.02044 36 1PZ -0.05080 0.04600 -0.04030 0.04258 0.01086 37 13 H 1S -0.06297 0.39119 0.32934 -0.15953 -0.42480 38 14 H 1S -0.10749 -0.18516 -0.31735 0.34518 -0.41496 39 15 H 1S -0.06418 0.21630 0.28221 0.56186 0.09988 40 16 H 1S 0.35144 -0.30718 0.39146 0.05847 0.03267 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10895 2 1PX -0.00046 0.97796 3 1PY 0.07107 -0.00230 1.06846 4 1PZ 0.00549 0.00820 -0.00905 0.99860 5 2 C 1S 0.29691 0.42958 -0.24385 -0.06055 1.06800 6 1PX -0.42210 -0.46352 0.31051 0.02625 -0.00399 7 1PY 0.23571 0.32214 -0.06591 0.00608 0.00307 8 1PZ 0.01979 0.03497 -0.01513 0.36191 -0.02550 9 3 C 1S -0.00742 -0.01185 0.01534 0.00409 0.28742 10 1PX 0.00353 0.00686 0.01077 -0.00548 -0.02108 11 1PY -0.00668 -0.01839 0.01466 -0.00422 0.45799 12 1PZ 0.01166 0.01752 -0.02082 -0.00350 -0.10301 13 4 C 1S -0.02379 0.00168 0.01883 0.01416 -0.00791 14 1PX 0.00099 -0.02481 0.00184 0.00058 -0.01011 15 1PY -0.01691 -0.00046 0.01090 0.00436 -0.01588 16 1PZ -0.00275 -0.02556 -0.00883 -0.33616 0.00360 17 5 C 1S 0.00176 0.00106 0.01044 -0.00429 -0.02305 18 1PX -0.00818 0.00990 -0.00963 -0.00869 -0.00926 19 1PY -0.00596 0.02018 0.01786 -0.00085 -0.01039 20 1PZ -0.00535 -0.00857 0.01063 0.00795 0.03990 21 6 C 1S 0.29341 -0.41590 -0.26178 0.03144 -0.00239 22 1PX 0.42550 -0.43459 -0.32445 0.09432 -0.01593 23 1PY 0.24945 -0.33252 -0.09678 0.04275 -0.00016 24 1PZ -0.03180 0.09897 0.04376 0.84751 0.00222 25 7 H 1S 0.56687 -0.01773 0.79899 -0.02200 -0.01466 26 8 H 1S 0.00920 -0.00021 -0.00483 -0.00008 0.04121 27 9 H 1S 0.04394 -0.05371 -0.03410 0.01061 0.00755 28 10 H 1S -0.01873 0.01586 0.01265 -0.00087 0.04588 29 11 C 1S 0.02249 0.02885 -0.01757 0.00149 -0.00802 30 1PX -0.02742 -0.03204 0.02754 0.06408 -0.00203 31 1PY 0.01546 0.02582 0.00455 0.11283 -0.02837 32 1PZ -0.00767 -0.00623 0.01303 0.05411 0.01077 33 12 C 1S -0.01616 -0.01138 -0.00929 -0.00124 0.30177 34 1PX 0.02501 0.02130 -0.01991 -0.02213 -0.44453 35 1PY -0.01435 0.00320 -0.00472 -0.00137 -0.22011 36 1PZ 0.00301 0.00816 0.01204 0.00850 -0.09033 37 13 H 1S 0.00250 0.00310 -0.00421 -0.00486 -0.00704 38 14 H 1S -0.00500 -0.00650 0.00647 0.00389 0.04389 39 15 H 1S 0.05055 0.05711 -0.02584 -0.00386 -0.00961 40 16 H 1S -0.01458 -0.01299 0.00993 -0.00491 -0.00600 6 7 8 9 10 6 1PX 0.96233 7 1PY 0.00385 0.96584 8 1PZ -0.00152 0.00409 0.98673 9 3 C 1S -0.00365 -0.48270 -0.03516 1.04639 10 1PX 0.09838 0.03187 -0.00361 -0.00649 0.96954 11 1PY -0.00068 -0.61518 -0.03323 0.01600 -0.01185 12 1PZ -0.01705 0.14207 0.36565 -0.01008 -0.01602 13 4 C 1S 0.00369 0.00874 0.00879 0.28072 -0.42614 14 1PX 0.00661 0.01653 0.01395 0.39311 -0.45555 15 1PY -0.01183 0.01897 0.01218 0.25192 -0.33774 16 1PZ -0.00133 0.00115 0.00954 -0.04603 0.03451 17 5 C 1S 0.01510 0.00705 -0.00131 -0.00140 0.00562 18 1PX 0.00129 0.01106 -0.01106 -0.01232 0.01673 19 1PY 0.01601 -0.01446 -0.00323 -0.00095 -0.01133 20 1PZ 0.00416 -0.05408 -0.12085 -0.00093 0.00529 21 6 C 1S 0.00285 -0.00095 -0.00019 -0.02429 0.01651 22 1PX 0.01222 -0.02164 0.00312 -0.01261 0.00236 23 1PY 0.00969 0.00462 0.00058 0.00924 -0.01583 24 1PZ -0.00137 -0.00534 -0.00406 0.01761 -0.00079 25 7 H 1S 0.02348 -0.00210 -0.00602 0.04413 -0.00387 26 8 H 1S -0.00057 -0.06057 -0.00718 -0.01428 0.02026 27 9 H 1S -0.00603 -0.00359 0.00301 0.04237 -0.05722 28 10 H 1S -0.05499 0.03104 0.00067 0.00775 -0.00586 29 11 C 1S -0.00279 0.00569 -0.00088 0.32860 0.43521 30 1PX 0.00150 -0.02011 0.00813 -0.43406 -0.37457 31 1PY 0.01352 0.00314 0.01570 0.26902 0.38171 32 1PZ 0.00213 -0.02783 -0.02161 -0.06167 -0.04445 33 12 C 1S 0.42488 0.22654 0.07594 -0.01327 -0.00443 34 1PX -0.45770 -0.28866 -0.16263 0.00032 -0.00847 35 1PY -0.27157 -0.00358 -0.21059 0.01836 -0.01973 36 1PZ -0.17202 -0.23109 0.79628 0.00734 0.01587 37 13 H 1S -0.00503 0.00790 0.03783 0.00673 0.00360 38 14 H 1S 0.00237 -0.06165 -0.04365 0.00130 0.00193 39 15 H 1S -0.00345 -0.01012 -0.01220 -0.01695 0.00403 40 16 H 1S -0.01690 0.00154 0.00417 0.04948 0.00169 11 12 13 14 15 11 1PY 0.95304 12 1PZ -0.01692 0.93861 13 4 C 1S -0.22078 0.10196 1.11504 14 1PX -0.28883 0.14828 0.00814 0.97822 15 1PY -0.08157 0.07510 -0.07045 0.00206 1.07480 16 1PZ 0.02327 0.40245 0.00094 0.01317 -0.00039 17 5 C 1S -0.00484 -0.01358 0.28992 -0.43204 0.24231 18 1PX 0.00998 -0.02237 0.42975 -0.47132 0.30718 19 1PY 0.00852 0.00672 -0.22880 0.32206 -0.06827 20 1PZ 0.01109 0.02588 -0.05796 0.03734 -0.02718 21 6 C 1S -0.00771 -0.00115 0.00112 0.00080 -0.01191 22 1PX -0.01192 -0.00780 -0.00928 0.00901 0.00820 23 1PY -0.01478 0.00259 0.00512 -0.02210 0.01828 24 1PZ 0.01635 -0.13385 -0.00489 -0.00873 -0.00669 25 7 H 1S 0.05966 -0.02182 0.01033 0.00170 0.00519 26 8 H 1S 0.00600 -0.00254 0.57103 0.02412 -0.79615 27 9 H 1S -0.02582 0.02029 -0.01791 0.01794 -0.01122 28 10 H 1S 0.00201 0.00047 0.04356 -0.05564 0.03233 29 11 C 1S -0.25326 0.03914 -0.01261 0.00138 0.00570 30 1PX 0.40610 0.25050 0.01974 -0.00649 0.01884 31 1PY 0.10508 0.56435 0.01485 -0.02454 0.00480 32 1PZ 0.12823 0.46673 -0.01050 -0.02258 -0.00683 33 12 C 1S -0.01009 -0.01369 0.02156 0.02806 0.01856 34 1PX -0.00232 -0.03906 -0.01824 -0.02264 -0.01533 35 1PY 0.00942 -0.00501 -0.00468 -0.00497 -0.00181 36 1PZ 0.03771 0.01922 -0.06030 -0.07629 -0.04491 37 13 H 1S -0.00690 -0.05580 0.04634 0.05683 0.03104 38 14 H 1S 0.00204 0.05998 -0.01513 -0.01668 -0.00636 39 15 H 1S -0.02101 0.00259 0.00924 0.00992 0.00704 40 16 H 1S 0.06244 -0.01450 -0.00753 -0.01000 -0.00770 16 17 18 19 20 16 1PZ 1.01468 17 5 C 1S 0.02398 1.10849 18 1PX 0.07586 -0.05763 1.04362 19 1PY -0.00602 -0.03680 0.03743 0.99767 20 1PZ 0.83816 0.01276 0.01074 -0.00583 0.97608 21 6 C 1S -0.00010 0.29074 -0.00356 0.49252 -0.00864 22 1PX 0.00026 0.01826 0.10355 0.01288 0.02143 23 1PY 0.00274 -0.49179 0.02175 -0.64418 0.01636 24 1PZ -0.00384 0.00938 0.02447 0.02090 0.43326 25 7 H 1S -0.00117 0.04414 0.00059 0.06420 0.00932 26 8 H 1S 0.01062 -0.01831 -0.01913 0.00638 0.00203 27 9 H 1S 0.00255 0.56651 -0.68519 -0.41385 0.04222 28 10 H 1S 0.00212 -0.01809 -0.00148 -0.02108 0.00082 29 11 C 1S 0.00083 0.02499 0.03068 -0.01634 -0.00913 30 1PX -0.00135 -0.03115 -0.03952 0.02171 -0.11364 31 1PY 0.00643 0.00639 0.00376 -0.00661 -0.22079 32 1PZ -0.01747 -0.00408 -0.00961 0.00172 -0.13072 33 12 C 1S 0.00183 0.00441 0.00255 -0.00024 0.00545 34 1PX -0.01407 -0.00810 -0.00406 -0.00122 0.02077 35 1PY -0.01991 -0.00601 -0.00548 -0.00056 0.00446 36 1PZ 0.08330 0.00424 0.01385 -0.00357 -0.02096 37 13 H 1S 0.03656 -0.00480 -0.00666 0.00312 0.01927 38 14 H 1S -0.04066 0.00580 0.00758 -0.00312 -0.01818 39 15 H 1S -0.00725 -0.00184 -0.00093 -0.00162 0.00038 40 16 H 1S 0.00170 -0.00151 -0.00113 0.00104 0.00637 21 22 23 24 25 21 6 C 1S 1.10657 22 1PX -0.06310 1.04297 23 1PY 0.03214 -0.03831 0.99756 24 1PZ 0.00291 -0.00461 0.00113 1.00314 25 7 H 1S -0.01731 -0.01738 -0.00784 0.00292 0.84662 26 8 H 1S 0.04413 0.00337 -0.06375 0.00461 0.00969 27 9 H 1S -0.01937 -0.00329 0.02171 -0.00270 -0.01299 28 10 H 1S 0.56754 -0.70059 0.38532 0.04188 -0.01389 29 11 C 1S 0.00433 0.00226 -0.00001 -0.00024 -0.00645 30 1PX -0.00728 -0.00490 -0.00034 -0.00737 0.01140 31 1PY 0.00296 -0.00266 -0.00387 -0.01501 0.00067 32 1PZ -0.00181 -0.00186 -0.00159 0.01020 0.00795 33 12 C 1S 0.02504 0.03177 0.01771 -0.01827 -0.01255 34 1PX -0.02994 -0.03324 -0.02126 0.04551 0.00665 35 1PY -0.00643 -0.00534 -0.00300 0.05989 0.00115 36 1PZ -0.01810 -0.04464 -0.02279 -0.22838 0.02994 37 13 H 1S -0.00204 -0.00227 0.00187 -0.02079 -0.00236 38 14 H 1S -0.00167 -0.00031 -0.00019 0.02352 0.00919 39 15 H 1S -0.00675 -0.00923 -0.00415 0.01062 0.00367 40 16 H 1S 0.00345 0.00450 0.00084 -0.00229 0.01709 26 27 28 29 30 26 8 H 1S 0.84164 27 9 H 1S -0.01256 0.85357 28 10 H 1S -0.01321 -0.01331 0.85122 29 11 C 1S -0.00949 -0.00545 0.00550 1.10512 30 1PX 0.01704 0.00674 -0.00661 0.06528 1.11064 31 1PY 0.00137 -0.00646 0.00278 -0.03833 0.05634 32 1PZ 0.00968 -0.00316 -0.00103 0.01256 -0.04228 33 12 C 1S -0.00709 0.00577 -0.00665 -0.02232 -0.01292 34 1PX 0.00574 -0.00424 0.01038 -0.00284 0.01460 35 1PY 0.00462 0.00109 0.00152 0.01185 0.04307 36 1PZ 0.00947 -0.01795 0.00785 -0.00649 -0.17265 37 13 H 1S 0.00654 0.00898 0.00058 0.55103 0.59378 38 14 H 1S 0.00920 -0.00345 0.00081 0.55794 0.11049 39 15 H 1S -0.00323 0.00102 0.00888 0.01417 0.02919 40 16 H 1S 0.00912 -0.00021 -0.00266 0.00988 0.00176 31 32 33 34 35 31 1PY 1.16308 32 1PZ -0.05445 1.08038 33 12 C 1S -0.03128 -0.00454 1.13641 34 1PX 0.06736 0.04023 0.06358 1.05480 35 1PY 0.08448 0.04147 0.02018 -0.04869 1.11818 36 1PZ -0.32161 -0.17075 0.02885 0.01737 0.00235 37 13 H 1S 0.03460 -0.54526 -0.00757 -0.01722 -0.00208 38 14 H 1S -0.48349 0.62901 0.00478 0.00648 0.00003 39 15 H 1S 0.04571 0.00837 0.56830 0.67501 -0.42526 40 16 H 1S 0.01044 0.00245 0.56351 0.03136 0.78720 36 37 38 39 40 36 1PZ 1.00047 37 13 H 1S 0.01308 0.82491 38 14 H 1S -0.01215 0.00866 0.82121 39 15 H 1S -0.03882 0.02139 0.00635 0.83585 40 16 H 1S 0.17762 0.00378 0.00665 -0.01156 0.85258 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10895 2 1PX 0.00000 0.97796 3 1PY 0.00000 0.00000 1.06846 4 1PZ 0.00000 0.00000 0.00000 0.99860 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.06800 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96233 7 1PY 0.00000 0.96584 8 1PZ 0.00000 0.00000 0.98673 9 3 C 1S 0.00000 0.00000 0.00000 1.04639 10 1PX 0.00000 0.00000 0.00000 0.00000 0.96954 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.95304 12 1PZ 0.00000 0.93861 13 4 C 1S 0.00000 0.00000 1.11504 14 1PX 0.00000 0.00000 0.00000 0.97822 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07480 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01468 17 5 C 1S 0.00000 1.10849 18 1PX 0.00000 0.00000 1.04362 19 1PY 0.00000 0.00000 0.00000 0.99767 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.97608 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10657 22 1PX 0.00000 1.04297 23 1PY 0.00000 0.00000 0.99756 24 1PZ 0.00000 0.00000 0.00000 1.00314 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84662 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84164 27 9 H 1S 0.00000 0.85357 28 10 H 1S 0.00000 0.00000 0.85122 29 11 C 1S 0.00000 0.00000 0.00000 1.10512 30 1PX 0.00000 0.00000 0.00000 0.00000 1.11064 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.16308 32 1PZ 0.00000 1.08038 33 12 C 1S 0.00000 0.00000 1.13641 34 1PX 0.00000 0.00000 0.00000 1.05480 35 1PY 0.00000 0.00000 0.00000 0.00000 1.11818 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.00047 37 13 H 1S 0.00000 0.82491 38 14 H 1S 0.00000 0.00000 0.82121 39 15 H 1S 0.00000 0.00000 0.00000 0.83585 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.85258 Gross orbital populations: 1 1 1 C 1S 1.10895 2 1PX 0.97796 3 1PY 1.06846 4 1PZ 0.99860 5 2 C 1S 1.06800 6 1PX 0.96233 7 1PY 0.96584 8 1PZ 0.98673 9 3 C 1S 1.04639 10 1PX 0.96954 11 1PY 0.95304 12 1PZ 0.93861 13 4 C 1S 1.11504 14 1PX 0.97822 15 1PY 1.07480 16 1PZ 1.01468 17 5 C 1S 1.10849 18 1PX 1.04362 19 1PY 0.99767 20 1PZ 0.97608 21 6 C 1S 1.10657 22 1PX 1.04297 23 1PY 0.99756 24 1PZ 1.00314 25 7 H 1S 0.84662 26 8 H 1S 0.84164 27 9 H 1S 0.85357 28 10 H 1S 0.85122 29 11 C 1S 1.10512 30 1PX 1.11064 31 1PY 1.16308 32 1PZ 1.08038 33 12 C 1S 1.13641 34 1PX 1.05480 35 1PY 1.11818 36 1PZ 1.00047 37 13 H 1S 0.82491 38 14 H 1S 0.82121 39 15 H 1S 0.83585 40 16 H 1S 0.85258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153970 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.982896 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907590 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.182735 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125868 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150246 7 H 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 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846625 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.841643 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853571 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851217 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.459231 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.309863 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.824914 0.000000 0.000000 0.000000 14 H 0.000000 0.821207 0.000000 0.000000 15 H 0.000000 0.000000 0.835845 0.000000 16 H 0.000000 0.000000 0.000000 0.852579 Mulliken charges: 1 1 C -0.153970 2 C 0.017104 3 C 0.092410 4 C -0.182735 5 C -0.125868 6 C -0.150246 7 H 0.153375 8 H 0.158357 9 H 0.146429 10 H 0.148783 11 C -0.459231 12 C -0.309863 13 H 0.175086 14 H 0.178793 15 H 0.164155 16 H 0.147421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000595 2 C 0.017104 3 C 0.092410 4 C -0.024378 5 C 0.020562 6 C -0.001463 11 C -0.105352 12 C 0.001713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4800 Y= 0.3049 Z= 0.1635 Tot= 0.5917 N-N= 1.899918950959D+02 E-N=-3.292788297049D+02 KE=-2.495731039077D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.136497 -1.125891 2 O -1.032859 -1.020098 3 O -0.999353 -0.991523 4 O -0.885797 -0.878905 5 O -0.849029 -0.842928 6 O -0.771045 -0.756462 7 O -0.715569 -0.711840 8 O -0.623255 -0.606160 9 O -0.602910 -0.552702 10 O -0.577527 -0.582582 11 O -0.559438 -0.550989 12 O -0.520720 -0.497146 13 O -0.517884 -0.479047 14 O -0.499777 -0.488845 15 O -0.470901 -0.460433 16 O -0.451830 -0.420903 17 O -0.439510 -0.424757 18 O -0.390351 -0.397178 19 O -0.359684 -0.371518 20 O -0.288946 -0.318749 21 V -0.047895 -0.303505 22 V 0.026045 -0.263166 23 V 0.034668 -0.252333 24 V 0.096298 -0.219697 25 V 0.154643 -0.170979 26 V 0.154730 -0.182667 27 V 0.177579 -0.149518 28 V 0.179967 -0.168252 29 V 0.187738 -0.183176 30 V 0.196063 -0.221423 31 V 0.200953 -0.235803 32 V 0.211630 -0.201734 33 V 0.218987 -0.218379 34 V 0.222324 -0.200144 35 V 0.223829 -0.191570 36 V 0.226380 -0.204384 37 V 0.232429 -0.190459 38 V 0.233155 -0.214891 39 V 0.235762 -0.216197 40 V 0.249871 -0.213994 Total kinetic energy from orbitals=-2.495731039077D+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 -0.074574100 0.023150783 0.004178618 2 6 0.024427494 -0.078334971 0.000204926 3 6 -0.076741034 0.026913809 0.016759741 4 6 -0.075272036 0.057150543 -0.017103739 5 6 0.043619984 0.039441315 0.000675813 6 6 -0.010741745 -0.059581201 -0.000372846 7 1 0.002532976 0.004287229 0.001398685 8 1 -0.002917482 -0.003926987 0.000670867 9 1 0.002408733 -0.004516536 0.002134090 10 1 0.005326744 -0.000038353 -0.000148534 11 6 0.145857675 0.007090352 -0.009473595 12 6 -0.022166242 0.000332231 0.008360330 13 1 0.015172605 -0.019542988 -0.007581234 14 1 0.013147079 0.023271453 0.003774606 15 1 0.005672900 -0.008429754 -0.004411469 16 1 0.004246449 -0.007266925 0.000933741 ------------------------------------------------------------------- Cartesian Forces: Max 0.145857675 RMS 0.035287474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.174491394 RMS 0.028373395 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02424 0.02454 0.02454 Eigenvalues --- 0.02696 0.03714 0.03714 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22423 0.23931 0.24174 Eigenvalues --- 0.24656 0.33709 0.33718 0.33725 0.33726 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.42180 Eigenvalues --- 0.42324 0.46412 0.46453 0.46466 0.46497 Eigenvalues --- 0.50527 0.73954 RFO step: Lambda=-9.94654661D-02 EMin= 2.15222479D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.783 Iteration 1 RMS(Cart)= 0.10463004 RMS(Int)= 0.00269748 Iteration 2 RMS(Cart)= 0.00345105 RMS(Int)= 0.00033029 Iteration 3 RMS(Cart)= 0.00000858 RMS(Int)= 0.00033023 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.05672 0.00000 0.08086 0.08098 2.71745 R2 2.63584 -0.02778 0.00000 -0.04153 -0.04178 2.59406 R3 2.07796 -0.00498 0.00000 -0.00893 -0.00893 2.06903 R4 2.63562 0.09976 0.00000 0.14346 0.14384 2.77947 R5 2.59337 0.00435 0.00000 0.00564 0.00564 2.59901 R6 2.63697 0.07128 0.00000 0.10210 0.10234 2.73931 R7 2.41350 0.17449 0.00000 0.16291 0.16291 2.57641 R8 2.63584 -0.02529 0.00000 -0.03716 -0.03730 2.59854 R9 2.07809 -0.00486 0.00000 -0.00872 -0.00872 2.06938 R10 2.63643 0.04189 0.00000 0.05315 0.05277 2.68920 R11 2.07825 -0.00512 0.00000 -0.00918 -0.00918 2.06906 R12 2.07795 -0.00533 0.00000 -0.00955 -0.00955 2.06840 R13 2.02201 0.00974 0.00000 0.01617 0.01617 2.03818 R14 2.02201 0.00933 0.00000 0.01549 0.01549 2.03750 R15 2.02201 0.00513 0.00000 0.00851 0.00851 2.03052 R16 2.02201 0.00405 0.00000 0.00672 0.00672 2.02873 A1 2.09437 0.00925 0.00000 0.01964 0.01955 2.11392 A2 2.09435 -0.00468 0.00000 -0.00998 -0.00994 2.08441 A3 2.09447 -0.00457 0.00000 -0.00966 -0.00962 2.08485 A4 2.09455 -0.01617 0.00000 -0.02449 -0.02409 2.07046 A5 2.15165 -0.01748 0.00000 -0.04359 -0.04427 2.10737 A6 2.00133 0.03485 0.00000 0.07681 0.07665 2.07797 A7 2.09429 -0.02518 0.00000 -0.04425 -0.04370 2.05059 A8 2.14791 0.01672 0.00000 0.03266 0.03222 2.18013 A9 2.02721 0.00902 0.00000 0.01560 0.01523 2.04244 A10 2.09429 0.00845 0.00000 0.02097 0.02110 2.11539 A11 2.09407 -0.00364 0.00000 -0.00873 -0.00883 2.08523 A12 2.09483 -0.00481 0.00000 -0.01225 -0.01236 2.08247 A13 2.09448 0.01154 0.00000 0.01420 0.01371 2.10818 A14 2.09459 -0.00559 0.00000 -0.00655 -0.00634 2.08825 A15 2.09411 -0.00595 0.00000 -0.00764 -0.00743 2.08669 A16 2.09440 0.01211 0.00000 0.01393 0.01333 2.10773 A17 2.09453 -0.00609 0.00000 -0.00708 -0.00680 2.08773 A18 2.09426 -0.00602 0.00000 -0.00684 -0.00656 2.08769 A19 2.09440 0.00858 0.00000 0.02589 0.02587 2.12027 A20 2.09440 0.00637 0.00000 0.01924 0.01923 2.11362 A21 2.09440 -0.01495 0.00000 -0.04513 -0.04514 2.04925 A22 2.09440 0.00845 0.00000 0.02551 0.02550 2.11990 A23 2.09440 0.00264 0.00000 0.00797 0.00797 2.10236 A24 2.09440 -0.01109 0.00000 -0.03349 -0.03349 2.06090 D1 0.00056 0.00279 0.00000 0.01541 0.01542 0.01598 D2 -2.84194 -0.00789 0.00000 -0.03318 -0.03210 -2.87405 D3 -3.14112 0.00413 0.00000 0.02151 0.02124 -3.11988 D4 0.29956 -0.00656 0.00000 -0.02709 -0.02628 0.27328 D5 0.00026 -0.00219 0.00000 -0.00966 -0.00953 -0.00927 D6 3.14140 -0.00009 0.00000 -0.00003 -0.00015 3.14125 D7 -3.14124 -0.00352 0.00000 -0.01576 -0.01536 3.12658 D8 -0.00010 -0.00143 0.00000 -0.00613 -0.00598 -0.00608 D9 -0.00099 -0.00166 0.00000 -0.01304 -0.01307 -0.01406 D10 -2.95810 -0.00616 0.00000 -0.04096 -0.04092 -2.99903 D11 2.86611 0.00036 0.00000 0.01336 0.01417 2.88028 D12 -0.09101 -0.00414 0.00000 -0.01457 -0.01369 -0.10469 D13 3.14159 -0.00016 0.00000 0.00625 0.00641 -3.13519 D14 0.00000 -0.00130 0.00000 -0.00095 -0.00079 -0.00079 D15 0.28460 -0.00288 0.00000 -0.02540 -0.02556 0.25904 D16 -2.85699 -0.00402 0.00000 -0.03260 -0.03276 -2.88975 D17 0.00060 -0.00006 0.00000 0.00496 0.00543 0.00603 D18 -3.14153 -0.00184 0.00000 -0.00911 -0.00891 3.13275 D19 2.97008 0.00526 0.00000 0.03334 0.03345 3.00354 D20 -0.17204 0.00348 0.00000 0.01927 0.01911 -0.15293 D21 -1.29093 0.01882 0.00000 0.11571 0.11622 -1.17471 D22 1.85066 0.02063 0.00000 0.12611 0.12662 1.97727 D23 2.02858 0.01789 0.00000 0.09477 0.09426 2.12284 D24 -1.11301 0.01970 0.00000 0.10516 0.10465 -1.00836 D25 0.00023 0.00065 0.00000 0.00078 0.00056 0.00079 D26 -3.14158 -0.00137 0.00000 -0.01097 -0.01120 3.13040 D27 -3.14083 0.00244 0.00000 0.01485 0.01488 -3.12595 D28 0.00054 0.00041 0.00000 0.00310 0.00312 0.00366 D29 -0.00066 0.00045 0.00000 0.00155 0.00130 0.00064 D30 3.14138 -0.00164 0.00000 -0.00808 -0.00808 3.13331 D31 3.14116 0.00248 0.00000 0.01329 0.01305 -3.12898 D32 0.00001 0.00039 0.00000 0.00366 0.00367 0.00369 Item Value Threshold Converged? Maximum Force 0.174491 0.000450 NO RMS Force 0.028373 0.000300 NO Maximum Displacement 0.380544 0.001800 NO RMS Displacement 0.104905 0.001200 NO Predicted change in Energy=-5.471977D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.871500 -0.792368 -0.005879 2 6 0 -4.433870 -0.821001 -0.022654 3 6 0 -3.703493 0.455666 -0.019058 4 6 0 -4.487382 1.675011 -0.016692 5 6 0 -5.861965 1.638218 -0.010680 6 6 0 -6.557436 0.396685 -0.005625 7 1 0 -6.428148 -1.735014 0.012376 8 1 0 -3.976880 2.643739 -0.005562 9 1 0 -6.428799 2.574891 0.001636 10 1 0 -7.651890 0.389823 0.007010 11 6 0 -2.357348 0.584992 -0.192169 12 6 0 -3.757284 -1.976805 -0.335540 13 1 0 -1.657267 0.218550 0.541926 14 1 0 -1.952144 1.067719 -1.066978 15 1 0 -2.683429 -2.012721 -0.345872 16 1 0 -4.295258 -2.875432 -0.571288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438013 0.000000 3 C 2.501602 1.470830 0.000000 4 C 2.829109 2.496593 1.449583 0.000000 5 C 2.430609 2.843827 2.461198 1.375088 0.000000 6 C 1.372718 2.447975 2.854584 2.432974 1.423064 7 H 1.094885 2.194035 3.496256 3.923734 3.420495 8 H 3.923827 3.494790 2.205128 1.095067 2.136503 9 H 3.413074 3.938580 3.452366 2.139910 1.094902 10 H 2.137178 3.438405 3.949032 3.415608 2.182346 11 C 3.779033 2.513463 1.363378 2.399162 3.663954 12 C 2.445706 1.375336 2.453563 3.737709 4.195665 13 H 4.368272 3.018102 2.134940 3.231546 4.472171 14 H 4.466230 3.288896 2.130721 2.810577 4.089980 15 H 3.430548 2.142128 2.690776 4.118493 4.852299 16 H 2.672711 2.130939 3.428025 4.588139 4.810601 6 7 8 9 10 6 C 0.000000 7 H 2.135692 0.000000 8 H 3.421772 5.018219 0.000000 9 H 2.182014 4.309919 2.452895 0.000000 10 H 1.094548 2.452042 4.311148 2.504098 0.000000 11 C 4.208444 4.689955 2.626051 4.535853 5.301880 12 C 3.685532 2.704259 4.637515 5.288536 4.570145 13 H 4.933883 5.182484 3.400279 5.348997 6.020878 14 H 4.773413 5.390262 2.776689 4.842927 5.839529 15 H 4.574816 3.772053 4.844735 5.932516 5.530131 16 H 4.017981 2.488058 5.557218 5.881008 4.718400 11 12 13 14 15 11 C 0.000000 12 C 2.922872 0.000000 13 H 1.078558 3.162215 0.000000 14 H 1.078196 3.614230 1.842990 0.000000 15 H 2.622607 1.074506 2.611468 3.247134 0.000000 16 H 3.984189 1.073557 4.215562 4.613495 1.842031 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740653 1.391467 -0.063870 2 6 0 0.559051 0.778631 -0.119378 3 6 0 0.647360 -0.689423 -0.100364 4 6 0 -0.593398 -1.433256 -0.008045 5 6 0 -1.807067 -0.789628 0.052087 6 6 0 -1.880255 0.631282 0.024334 7 1 0 -0.822739 2.482739 -0.097915 8 1 0 -0.566025 -2.527949 0.000157 9 1 0 -2.729263 -1.376925 0.110788 10 1 0 -2.857020 1.123500 0.065411 11 6 0 1.805452 -1.400073 0.011875 12 6 0 1.695777 1.519213 0.106327 13 1 0 2.546359 -1.397084 -0.771921 14 1 0 2.010867 -1.995630 0.886874 15 1 0 2.672892 1.074417 0.062004 16 1 0 1.627329 2.567653 0.326808 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2393700 2.3609428 1.3809042 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.9001977237 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\reactant 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999798 -0.000433 0.000965 -0.020081 Ang= -2.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.135489354717 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0055 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 -0.029215502 0.018113210 0.004074155 2 6 0.033406564 -0.028000096 -0.004188295 3 6 0.000762070 0.007890351 -0.004145583 4 6 -0.032267157 0.008069322 -0.015444685 5 6 0.027470842 0.019279096 0.000702990 6 6 -0.003041326 -0.032610333 -0.000009310 7 1 0.003891804 0.001097321 0.000613519 8 1 0.001322110 -0.004787145 0.000109653 9 1 -0.000259105 -0.003335674 0.001466921 10 1 0.002536970 0.002107092 -0.000311943 11 6 0.003993025 -0.006494431 0.007463378 12 6 -0.018021693 0.024865241 0.011968375 13 1 0.002937210 -0.016007837 -0.012160368 14 1 0.002096512 0.017294055 0.011560092 15 1 0.001202952 -0.003184287 -0.002497731 16 1 0.003184725 -0.004295884 0.000798830 ------------------------------------------------------------------- Cartesian Forces: Max 0.033406564 RMS 0.013619006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023653485 RMS 0.007128300 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.55D-02 DEPred=-5.47D-02 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 3.84D-01 DXNew= 5.0454D-01 1.1534D+00 Trust test= 8.31D-01 RLast= 3.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02159 0.02394 0.02454 0.02456 Eigenvalues --- 0.02711 0.03540 0.03715 0.15858 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16150 0.22000 0.22405 0.24197 0.24299 Eigenvalues --- 0.25151 0.33640 0.33711 0.33722 0.33726 Eigenvalues --- 0.37212 0.37230 0.37230 0.37295 0.41910 Eigenvalues --- 0.43009 0.44184 0.46436 0.46459 0.48533 Eigenvalues --- 0.53500 0.94006 RFO step: Lambda=-3.46060750D-02 EMin= 2.15236731D-02 Quartic linear search produced a step of 0.36051. Iteration 1 RMS(Cart)= 0.07073548 RMS(Int)= 0.03370433 Iteration 2 RMS(Cart)= 0.04033955 RMS(Int)= 0.00267432 Iteration 3 RMS(Cart)= 0.00269365 RMS(Int)= 0.00065279 Iteration 4 RMS(Cart)= 0.00000919 RMS(Int)= 0.00065274 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71745 0.01719 0.02919 0.02244 0.05183 2.76928 R2 2.59406 -0.01769 -0.01506 -0.03388 -0.04913 2.54494 R3 2.06903 -0.00291 -0.00322 -0.00761 -0.01083 2.05821 R4 2.77947 0.00476 0.05186 -0.02649 0.02579 2.80525 R5 2.59901 -0.02365 0.00203 -0.05746 -0.05543 2.54358 R6 2.73931 0.01042 0.03689 -0.00124 0.03581 2.77512 R7 2.57641 0.00755 0.05873 -0.03359 0.02514 2.60155 R8 2.59854 -0.01847 -0.01345 -0.03760 -0.05127 2.54727 R9 2.06938 -0.00362 -0.00314 -0.01008 -0.01323 2.05615 R10 2.68920 0.01723 0.01903 0.02867 0.04730 2.73650 R11 2.06906 -0.00270 -0.00331 -0.00682 -0.01013 2.05893 R12 2.06840 -0.00255 -0.00344 -0.00621 -0.00965 2.05875 R13 2.03818 -0.00093 0.00583 -0.00729 -0.00146 2.03672 R14 2.03750 -0.00085 0.00558 -0.00684 -0.00126 2.03624 R15 2.03052 0.00133 0.00307 0.00188 0.00495 2.03547 R16 2.02873 0.00182 0.00242 0.00391 0.00633 2.03506 A1 2.11392 0.00199 0.00705 0.00438 0.01167 2.12558 A2 2.08441 -0.00388 -0.00358 -0.02106 -0.02480 2.05960 A3 2.08485 0.00188 -0.00347 0.01663 0.01303 2.09788 A4 2.07046 -0.00420 -0.00868 -0.00635 -0.01565 2.05481 A5 2.10737 -0.00024 -0.01596 0.01499 -0.00317 2.10420 A6 2.07797 0.00532 0.02763 0.01000 0.03602 2.11400 A7 2.05059 -0.00239 -0.01575 0.00210 -0.01318 2.03741 A8 2.18013 -0.00403 0.01162 -0.02478 -0.01417 2.16597 A9 2.04244 0.00670 0.00549 0.02828 0.03305 2.07548 A10 2.11539 0.00315 0.00761 0.00760 0.01517 2.13056 A11 2.08523 -0.00509 -0.00319 -0.02744 -0.03092 2.05431 A12 2.08247 0.00193 -0.00446 0.01942 0.01459 2.09706 A13 2.10818 0.00111 0.00494 -0.00268 0.00183 2.11001 A14 2.08825 0.00146 -0.00229 0.01438 0.01218 2.10043 A15 2.08669 -0.00259 -0.00268 -0.01190 -0.01450 2.07219 A16 2.10773 0.00032 0.00481 -0.00546 -0.00099 2.10674 A17 2.08773 0.00200 -0.00245 0.01691 0.01456 2.10229 A18 2.08769 -0.00233 -0.00237 -0.01154 -0.01380 2.07389 A19 2.12027 0.00331 0.00933 0.01543 0.02473 2.14500 A20 2.11362 0.00153 0.00693 0.00540 0.01230 2.12592 A21 2.04925 -0.00485 -0.01627 -0.02092 -0.03723 2.01202 A22 2.11990 0.00179 0.00919 0.00558 0.01477 2.13467 A23 2.10236 0.00389 0.00287 0.02360 0.02647 2.12883 A24 2.06090 -0.00569 -0.01207 -0.02922 -0.04130 2.01960 D1 0.01598 0.00146 0.00556 0.02948 0.03507 0.05105 D2 -2.87405 -0.00328 -0.01157 -0.05600 -0.06536 -2.93940 D3 -3.11988 0.00201 0.00766 0.03912 0.04616 -3.07372 D4 0.27328 -0.00273 -0.00947 -0.04635 -0.05426 0.21902 D5 -0.00927 -0.00077 -0.00344 -0.01322 -0.01651 -0.02579 D6 3.14125 -0.00003 -0.00006 -0.00052 -0.00063 3.14062 D7 3.12658 -0.00134 -0.00554 -0.02299 -0.02797 3.09861 D8 -0.00608 -0.00060 -0.00216 -0.01029 -0.01209 -0.01817 D9 -0.01406 -0.00154 -0.00471 -0.03491 -0.03922 -0.05328 D10 -2.99903 -0.00428 -0.01475 -0.08108 -0.09474 -3.09376 D11 2.88028 0.00233 0.00511 0.04988 0.05600 2.93628 D12 -0.10469 -0.00040 -0.00493 0.00372 0.00049 -0.10421 D13 -3.13519 0.00032 0.00231 0.01298 0.01592 -3.11927 D14 -0.00079 0.00006 -0.00029 0.00820 0.00855 0.00775 D15 0.25904 -0.00309 -0.00922 -0.07054 -0.08039 0.17865 D16 -2.88975 -0.00335 -0.01181 -0.07532 -0.08777 -2.97752 D17 0.00603 0.00110 0.00196 0.02606 0.02848 0.03451 D18 3.13275 -0.00031 -0.00321 -0.00753 -0.01032 3.12243 D19 3.00354 0.00271 0.01206 0.06388 0.07693 3.08047 D20 -0.15293 0.00129 0.00689 0.03028 0.03814 -0.11479 D21 -1.17471 0.01831 0.04190 0.31450 0.35690 -0.81781 D22 1.97727 0.01899 0.04565 0.32514 0.37129 2.34856 D23 2.12284 0.01632 0.03398 0.27062 0.30410 2.42695 D24 -1.00836 0.01700 0.03773 0.28126 0.31849 -0.68987 D25 0.00079 -0.00037 0.00020 -0.01005 -0.00997 -0.00918 D26 3.13040 -0.00132 -0.00404 -0.02973 -0.03432 3.09608 D27 -3.12595 0.00110 0.00536 0.02389 0.03014 -3.09581 D28 0.00366 0.00015 0.00112 0.00420 0.00578 0.00944 D29 0.00064 0.00019 0.00047 0.00307 0.00320 0.00384 D30 3.13331 -0.00052 -0.00291 -0.00949 -0.01228 3.12102 D31 -3.12898 0.00111 0.00471 0.02256 0.02699 -3.10199 D32 0.00369 0.00040 0.00132 0.01000 0.01150 0.01519 Item Value Threshold Converged? Maximum Force 0.023653 0.000450 NO RMS Force 0.007128 0.000300 NO Maximum Displacement 0.469695 0.001800 NO RMS Displacement 0.105544 0.001200 NO Predicted change in Energy=-2.117348D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.885298 -0.783412 -0.013527 2 6 0 -4.421869 -0.821081 -0.080355 3 6 0 -3.696597 0.474150 -0.075772 4 6 0 -4.518170 1.691360 -0.073873 5 6 0 -5.864846 1.645868 -0.036744 6 6 0 -6.565505 0.378891 -0.008109 7 1 0 -6.418988 -1.730817 0.048577 8 1 0 -4.002866 2.649419 -0.052057 9 1 0 -6.445736 2.566629 0.006398 10 1 0 -7.653825 0.381514 0.041241 11 6 0 -2.329749 0.593782 -0.188327 12 6 0 -3.777147 -1.978630 -0.317296 13 1 0 -1.640543 -0.005278 0.384168 14 1 0 -1.875137 1.316271 -0.845905 15 1 0 -2.702474 -2.042322 -0.352250 16 1 0 -4.305346 -2.904394 -0.471217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465438 0.000000 3 C 2.525024 1.484475 0.000000 4 C 2.827928 2.514295 1.468532 0.000000 5 C 2.429477 2.858308 2.464903 1.347956 0.000000 6 C 1.346722 2.457708 2.871287 2.432793 1.448093 7 H 1.089155 2.198346 3.505532 3.916555 3.422917 8 H 3.915273 3.495817 2.196852 1.088067 2.115258 9 H 3.396655 3.947169 3.455863 2.118502 1.089539 10 H 2.118429 3.450588 3.960041 3.400188 2.192058 11 C 3.816955 2.527937 1.376682 2.450911 3.691446 12 C 2.442360 1.346004 2.465959 3.751959 4.192157 13 H 4.333773 2.935488 2.160730 3.371812 4.555017 14 H 4.602489 3.411772 2.149416 2.778911 4.084257 15 H 3.439470 2.126423 2.719807 4.161084 4.868561 16 H 2.684082 2.122862 3.455650 4.617807 4.829668 6 7 8 9 10 6 C 0.000000 7 H 2.115550 0.000000 8 H 3.424083 5.003423 0.000000 9 H 2.191062 4.297737 2.444972 0.000000 10 H 1.089441 2.446798 4.299023 2.497082 0.000000 11 C 4.245031 4.709751 2.653966 4.568523 5.333249 12 C 3.664484 2.678544 4.641135 5.280675 4.552742 13 H 4.955473 5.091526 3.580262 5.463268 6.035458 14 H 4.855938 5.543593 2.633384 4.814581 5.920644 15 H 4.572058 3.751022 4.877865 5.948367 5.526815 16 H 4.012823 2.472842 5.577816 5.894191 4.719334 11 12 13 14 15 11 C 0.000000 12 C 2.954470 0.000000 13 H 1.077788 2.991863 0.000000 14 H 1.077530 3.841020 1.820606 0.000000 15 H 2.667365 1.077125 2.412375 3.494041 0.000000 16 H 4.027437 1.076906 4.029607 4.884703 1.823875 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769322 1.383555 -0.057630 2 6 0 0.567738 0.783803 -0.066358 3 6 0 0.660256 -0.697787 -0.066066 4 6 0 -0.605194 -1.438726 0.012850 5 6 0 -1.799486 -0.814414 0.042627 6 6 0 -1.884051 0.630813 0.008838 7 1 0 -0.843765 2.468194 -0.123020 8 1 0 -0.556905 -2.525587 -0.004253 9 1 0 -2.722704 -1.392782 0.058634 10 1 0 -2.867398 1.099720 0.014859 11 6 0 1.845154 -1.397125 -0.019191 12 6 0 1.662291 1.549261 0.100233 13 1 0 2.690073 -1.159931 -0.644873 14 1 0 1.981169 -2.240624 0.637376 15 1 0 2.658894 1.141202 0.078569 16 1 0 1.596319 2.613533 0.250896 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2077748 2.3509140 1.3655274 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.5979213469 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\reactant 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.003437 0.001213 -0.005317 Ang= -0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.109534244034 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 1.0044 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 -0.001964469 -0.000334495 0.002668304 2 6 0.007803045 0.000828091 0.003578104 3 6 0.022540637 0.006098215 -0.006293969 4 6 0.001027612 -0.001429706 -0.008899714 5 6 -0.000307307 0.005242597 0.001136824 6 6 -0.004973416 -0.002030778 0.000514523 7 1 0.002181049 -0.001967847 -0.000516761 8 1 0.002992864 -0.000263458 -0.001104587 9 1 -0.002346560 -0.001119553 0.000042446 10 1 -0.000271492 0.002655544 -0.000446603 11 6 -0.027508807 -0.004716200 0.006882069 12 6 -0.002401765 0.002421835 0.004362697 13 1 -0.000377773 -0.009176918 -0.011752599 14 1 0.000443220 0.009122333 0.011497425 15 1 0.001173375 -0.002557548 -0.002194310 16 1 0.001989786 -0.002772112 0.000526151 ------------------------------------------------------------------- Cartesian Forces: Max 0.027508807 RMS 0.006713832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028203699 RMS 0.004852573 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.60D-02 DEPred=-2.12D-02 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 7.33D-01 DXNew= 8.4853D-01 2.1997D+00 Trust test= 1.23D+00 RLast= 7.33D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01729 0.02155 0.02156 0.02156 0.02157 Eigenvalues --- 0.02158 0.02164 0.02209 0.02363 0.02458 Eigenvalues --- 0.02480 0.02713 0.03717 0.15372 0.15983 Eigenvalues --- 0.15993 0.15997 0.16000 0.16000 0.16043 Eigenvalues --- 0.16159 0.22000 0.22377 0.24257 0.24571 Eigenvalues --- 0.25446 0.33708 0.33721 0.33725 0.33816 Eigenvalues --- 0.37168 0.37230 0.37231 0.37303 0.42154 Eigenvalues --- 0.43881 0.45338 0.46441 0.47272 0.48335 Eigenvalues --- 0.57994 1.00691 RFO step: Lambda=-1.37524175D-02 EMin= 1.72870328D-02 Quartic linear search produced a step of 1.00865. Iteration 1 RMS(Cart)= 0.07527744 RMS(Int)= 0.07327243 Iteration 2 RMS(Cart)= 0.05691132 RMS(Int)= 0.02617092 Iteration 3 RMS(Cart)= 0.03104328 RMS(Int)= 0.00202986 Iteration 4 RMS(Cart)= 0.00162569 RMS(Int)= 0.00129943 Iteration 5 RMS(Cart)= 0.00000346 RMS(Int)= 0.00129943 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00129943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76928 0.00343 0.05227 -0.00931 0.04327 2.81254 R2 2.54494 0.00540 -0.04955 0.04809 -0.00165 2.54328 R3 2.05821 0.00061 -0.01092 0.00910 -0.00182 2.05639 R4 2.80525 -0.00246 0.02601 -0.00303 0.02363 2.82888 R5 2.54358 0.00239 -0.05591 0.04781 -0.00810 2.53547 R6 2.77512 -0.00075 0.03612 -0.01055 0.02572 2.80084 R7 2.60155 -0.02820 0.02536 -0.06072 -0.03536 2.56619 R8 2.54727 0.00442 -0.05172 0.04628 -0.00583 2.54143 R9 2.05615 0.00116 -0.01334 0.01370 0.00036 2.05651 R10 2.73650 0.00398 0.04771 -0.00769 0.03943 2.77593 R11 2.05893 0.00031 -0.01022 0.00697 -0.00325 2.05568 R12 2.05875 0.00026 -0.00973 0.00630 -0.00344 2.05531 R13 2.03672 -0.00138 -0.00147 -0.00231 -0.00378 2.03294 R14 2.03624 -0.00071 -0.00127 0.00056 -0.00071 2.03552 R15 2.03547 0.00139 0.00499 0.00466 0.00965 2.04513 R16 2.03506 0.00133 0.00638 0.00305 0.00943 2.04449 A1 2.12558 0.00060 0.01177 0.00079 0.01308 2.13866 A2 2.05960 -0.00326 -0.02502 -0.01624 -0.04158 2.01802 A3 2.09788 0.00266 0.01314 0.01580 0.02862 2.12650 A4 2.05481 -0.00149 -0.01579 -0.00501 -0.02227 2.03254 A5 2.10420 -0.00001 -0.00320 -0.00328 -0.01061 2.09359 A6 2.11400 0.00177 0.03633 0.00961 0.04217 2.15617 A7 2.03741 0.00344 -0.01329 0.01998 0.00695 2.04437 A8 2.16597 -0.00440 -0.01429 -0.00843 -0.02486 2.14111 A9 2.07548 0.00108 0.03333 -0.00928 0.02204 2.09753 A10 2.13056 -0.00013 0.01530 -0.00850 0.00687 2.13743 A11 2.05431 -0.00276 -0.03118 -0.00597 -0.03746 2.01685 A12 2.09706 0.00289 0.01472 0.01611 0.03037 2.12743 A13 2.11001 -0.00138 0.00184 -0.00622 -0.00488 2.10513 A14 2.10043 0.00335 0.01228 0.02082 0.03322 2.13365 A15 2.07219 -0.00197 -0.01462 -0.01392 -0.02843 2.04376 A16 2.10674 -0.00107 -0.00100 -0.00102 -0.00225 2.10449 A17 2.10229 0.00328 0.01468 0.01804 0.03279 2.13508 A18 2.07389 -0.00221 -0.01392 -0.01668 -0.03052 2.04337 A19 2.14500 0.00034 0.02495 -0.00788 0.01704 2.16204 A20 2.12592 0.00063 0.01240 0.00287 0.01525 2.14117 A21 2.01202 -0.00097 -0.03755 0.00518 -0.03240 1.97962 A22 2.13467 0.00183 0.01490 0.01540 0.03025 2.16492 A23 2.12883 0.00213 0.02669 0.00397 0.03061 2.15944 A24 2.01960 -0.00396 -0.04166 -0.01907 -0.06078 1.95882 D1 0.05105 0.00069 0.03537 0.00522 0.04021 0.09125 D2 -2.93940 -0.00142 -0.06592 -0.00540 -0.06709 -3.00650 D3 -3.07372 0.00042 0.04656 -0.01848 0.02691 -3.04680 D4 0.21902 -0.00170 -0.05473 -0.02909 -0.08039 0.13863 D5 -0.02579 -0.00044 -0.01666 -0.00598 -0.02242 -0.04821 D6 3.14062 -0.00042 -0.00064 -0.02191 -0.02281 3.11781 D7 3.09861 -0.00022 -0.02821 0.01792 -0.00898 3.08963 D8 -0.01817 -0.00020 -0.01219 0.00199 -0.00937 -0.02754 D9 -0.05328 -0.00066 -0.03956 0.00231 -0.03639 -0.08966 D10 -3.09376 -0.00216 -0.09556 -0.02376 -0.11700 3.07242 D11 2.93628 0.00130 0.05649 0.01181 0.07007 3.00635 D12 -0.10421 -0.00020 0.00049 -0.01427 -0.01054 -0.11475 D13 -3.11927 -0.00049 0.01606 -0.03244 -0.01517 -3.13444 D14 0.00775 0.00003 0.00862 -0.00608 0.00375 0.01150 D15 0.17865 -0.00239 -0.08109 -0.04210 -0.12440 0.05425 D16 -2.97752 -0.00187 -0.08853 -0.01574 -0.10548 -3.08300 D17 0.03451 0.00035 0.02872 -0.01072 0.01851 0.05302 D18 3.12243 0.00049 -0.01041 0.02508 0.01485 3.13728 D19 3.08047 0.00142 0.07760 0.01388 0.09419 -3.10853 D20 -0.11479 0.00157 0.03847 0.04968 0.09053 -0.02427 D21 -0.81781 0.01352 0.35999 0.18384 0.54414 -0.27367 D22 2.34856 0.01349 0.37450 0.17509 0.54990 2.89846 D23 2.42695 0.01187 0.30673 0.15565 0.46207 2.88902 D24 -0.68987 0.01184 0.32124 0.14691 0.46784 -0.22203 D25 -0.00918 0.00004 -0.01005 0.01114 0.00117 -0.00800 D26 3.09608 0.00001 -0.03462 0.03291 -0.00238 3.09370 D27 -3.09581 0.00006 0.03040 -0.02482 0.00714 -3.08867 D28 0.00944 0.00004 0.00583 -0.00306 0.00359 0.01303 D29 0.00384 0.00006 0.00323 -0.00243 0.00026 0.00410 D30 3.12102 0.00011 -0.01239 0.01373 0.00150 3.12252 D31 -3.10199 -0.00003 0.02722 -0.02455 0.00240 -3.09959 D32 0.01519 0.00003 0.01160 -0.00840 0.00363 0.01883 Item Value Threshold Converged? Maximum Force 0.028204 0.000450 NO RMS Force 0.004853 0.000300 NO Maximum Displacement 0.838319 0.001800 NO RMS Displacement 0.151626 0.001200 NO Predicted change in Energy=-1.921724D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.883525 -0.775743 -0.004317 2 6 0 -4.401734 -0.819963 -0.136517 3 6 0 -3.693148 0.498672 -0.143504 4 6 0 -4.535030 1.718482 -0.136925 5 6 0 -5.877067 1.669025 -0.065070 6 6 0 -6.575633 0.378494 0.001122 7 1 0 -6.376436 -1.741123 0.091829 8 1 0 -3.993701 2.662551 -0.137991 9 1 0 -6.489244 2.566930 -0.016493 10 1 0 -7.660316 0.405973 0.076162 11 6 0 -2.339689 0.603504 -0.178781 12 6 0 -3.777872 -1.997595 -0.292012 13 1 0 -1.669428 -0.209726 0.037380 14 1 0 -1.833558 1.527699 -0.402286 15 1 0 -2.705463 -2.107038 -0.387894 16 1 0 -4.292251 -2.948193 -0.339752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488334 0.000000 3 C 2.537963 1.496977 0.000000 4 C 2.838517 2.541942 1.482142 0.000000 5 C 2.445531 2.894265 2.478988 1.344869 0.000000 6 C 1.345847 2.486177 2.888612 2.445135 1.468961 7 H 1.088194 2.190920 3.503156 3.925809 3.450087 8 H 3.925706 3.506337 2.184660 1.088257 2.130605 9 H 3.397132 3.980345 3.480227 2.133852 1.087821 10 H 2.135395 3.488052 3.974326 3.396395 2.189800 11 C 3.806775 2.506007 1.357971 2.462610 3.696120 12 C 2.451422 1.341716 2.502115 3.795598 4.231102 13 H 4.252144 2.805018 2.151741 3.458329 4.609168 14 H 4.676158 3.489653 2.141013 2.721169 4.060006 15 H 3.466923 2.144082 2.797315 4.247929 4.941856 16 H 2.713708 2.140713 3.504042 4.677385 4.889355 6 7 8 9 10 6 C 0.000000 7 H 2.130888 0.000000 8 H 3.450020 5.012244 0.000000 9 H 2.190211 4.310892 2.500328 0.000000 10 H 1.087623 2.501722 4.310692 2.459620 0.000000 11 C 4.245729 4.676092 2.641419 4.593494 5.330392 12 C 3.682281 2.639252 4.667683 5.316234 4.581055 13 H 4.941474 4.950159 3.699051 5.562675 6.022568 14 H 4.895986 5.618460 2.454376 4.785838 5.953006 15 H 4.615996 3.720225 4.946817 6.025024 5.575046 16 H 4.049305 2.446857 5.622303 5.945406 4.771506 11 12 13 14 15 11 C 0.000000 12 C 2.974375 0.000000 13 H 1.075788 2.783974 0.000000 14 H 1.077153 4.027433 1.799692 0.000000 15 H 2.743093 1.082234 2.203184 3.737879 0.000000 16 H 4.056225 1.081897 3.810594 5.107121 1.796595 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705979 1.414026 -0.066133 2 6 0 0.626412 0.752838 -0.014144 3 6 0 0.628741 -0.744127 -0.019694 4 6 0 -0.687661 -1.422366 0.042130 5 6 0 -1.849500 -0.745018 0.041125 6 6 0 -1.859585 0.722931 -0.012430 7 1 0 -0.690045 2.498523 -0.154334 8 1 0 -0.656274 -2.510128 0.032410 9 1 0 -2.814332 -1.247464 0.042569 10 1 0 -2.831379 1.211059 -0.028884 11 6 0 1.772471 -1.475384 -0.054754 12 6 0 1.739413 1.495515 0.085162 13 1 0 2.733635 -1.072804 -0.321985 14 1 0 1.794742 -2.530859 0.159104 15 1 0 2.740218 1.085272 0.121507 16 1 0 1.737562 2.575914 0.142046 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1743803 2.3353597 1.3485011 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.1274130078 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\reactant 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999744 -0.001635 0.000650 0.022538 Ang= -2.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.903678362993E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 1.0036 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 0.009097959 0.000084435 -0.000793158 2 6 -0.006774219 0.008912571 0.003535278 3 6 0.009461754 -0.002175267 -0.002626874 4 6 0.005952413 -0.006771888 -0.000835877 5 6 -0.003433770 -0.007176494 0.001122351 6 6 0.005318171 0.005430482 0.000220397 7 1 -0.000657734 -0.000345936 -0.000765482 8 1 -0.000179041 0.001008119 -0.001548543 9 1 -0.000107153 -0.000004414 -0.000944914 10 1 0.000002481 -0.000106309 0.000032017 11 6 -0.019722598 -0.000226267 0.002908213 12 6 0.001805761 -0.000219178 0.000405485 13 1 -0.000024744 -0.002469974 -0.005141718 14 1 0.000537566 0.001605826 0.004131103 15 1 -0.001182538 0.001069790 -0.000441887 16 1 -0.000094311 0.001384504 0.000743611 ------------------------------------------------------------------- Cartesian Forces: Max 0.019722598 RMS 0.004543549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019279421 RMS 0.003393672 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.92D-02 DEPred=-1.92D-02 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.07D+00 DXNew= 1.4270D+00 3.1973D+00 Trust test= 9.97D-01 RLast= 1.07D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01683 0.02155 0.02156 0.02157 0.02159 Eigenvalues --- 0.02162 0.02165 0.02249 0.02318 0.02458 Eigenvalues --- 0.02480 0.02685 0.03723 0.15608 0.15981 Eigenvalues --- 0.15992 0.15998 0.16000 0.16012 0.16042 Eigenvalues --- 0.16198 0.21998 0.22413 0.24458 0.24774 Eigenvalues --- 0.25600 0.33708 0.33721 0.33725 0.33814 Eigenvalues --- 0.37224 0.37231 0.37233 0.37337 0.42364 Eigenvalues --- 0.44233 0.45989 0.46447 0.47260 0.48589 Eigenvalues --- 0.58628 0.97269 RFO step: Lambda=-2.30091307D-03 EMin= 1.68302698D-02 Quartic linear search produced a step of 0.34159. Iteration 1 RMS(Cart)= 0.06029114 RMS(Int)= 0.00803176 Iteration 2 RMS(Cart)= 0.00862746 RMS(Int)= 0.00033460 Iteration 3 RMS(Cart)= 0.00015468 RMS(Int)= 0.00030202 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00030202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81254 -0.01011 0.01478 -0.02860 -0.01379 2.79875 R2 2.54328 -0.00203 -0.00056 -0.00989 -0.01053 2.53275 R3 2.05639 0.00054 -0.00062 0.00138 0.00076 2.05715 R4 2.82888 -0.01011 0.00807 -0.01833 -0.01011 2.81877 R5 2.53547 -0.00180 -0.00277 -0.00277 -0.00553 2.52994 R6 2.80084 -0.00851 0.00879 -0.01826 -0.00940 2.79144 R7 2.56619 -0.01928 -0.01208 -0.01375 -0.02583 2.54036 R8 2.54143 -0.00020 -0.00199 -0.00312 -0.00517 2.53627 R9 2.05651 0.00079 0.00012 0.00199 0.00211 2.05862 R10 2.77593 -0.00772 0.01347 -0.02325 -0.00990 2.76603 R11 2.05568 0.00001 -0.00111 -0.00044 -0.00155 2.05413 R12 2.05531 0.00000 -0.00117 -0.00052 -0.00170 2.05361 R13 2.03294 0.00082 -0.00129 0.00550 0.00421 2.03715 R14 2.03552 0.00077 -0.00024 0.00469 0.00445 2.03997 R15 2.04513 -0.00124 0.00330 -0.00521 -0.00191 2.04322 R16 2.04449 -0.00120 0.00322 -0.00525 -0.00203 2.04246 A1 2.13866 -0.00130 0.00447 -0.00824 -0.00367 2.13499 A2 2.01802 0.00104 -0.01421 0.01452 0.00022 2.01823 A3 2.12650 0.00026 0.00978 -0.00625 0.00341 2.12991 A4 2.03254 0.00236 -0.00761 0.01192 0.00406 2.03659 A5 2.09359 0.00078 -0.00362 0.00067 -0.00387 2.08972 A6 2.15617 -0.00313 0.01440 -0.01295 0.00057 2.15674 A7 2.04437 0.00105 0.00238 -0.00253 -0.00013 2.04424 A8 2.14111 -0.00103 -0.00849 0.00439 -0.00476 2.13634 A9 2.09753 -0.00002 0.00753 -0.00181 0.00504 2.10257 A10 2.13743 -0.00158 0.00235 -0.00642 -0.00411 2.13332 A11 2.01685 0.00144 -0.01280 0.01692 0.00376 2.02061 A12 2.12743 0.00018 0.01037 -0.00830 0.00170 2.12914 A13 2.10513 -0.00039 -0.00167 0.00297 0.00123 2.10636 A14 2.13365 0.00024 0.01135 -0.00695 0.00430 2.13795 A15 2.04376 0.00017 -0.00971 0.00486 -0.00496 2.03880 A16 2.10449 -0.00012 -0.00077 0.00311 0.00229 2.10678 A17 2.13508 -0.00004 0.01120 -0.00874 0.00241 2.13749 A18 2.04337 0.00017 -0.01043 0.00601 -0.00446 2.03891 A19 2.16204 -0.00098 0.00582 -0.00669 -0.00096 2.16108 A20 2.14117 0.00066 0.00521 0.00610 0.01121 2.15237 A21 1.97962 0.00034 -0.01107 0.00127 -0.00990 1.96972 A22 2.16492 -0.00067 0.01033 -0.00677 0.00355 2.16846 A23 2.15944 -0.00050 0.01046 -0.00900 0.00144 2.16088 A24 1.95882 0.00117 -0.02076 0.01580 -0.00498 1.95384 D1 0.09125 -0.00014 0.01373 -0.01152 0.00210 0.09335 D2 -3.00650 -0.00026 -0.02292 -0.00244 -0.02451 -3.03101 D3 -3.04680 -0.00039 0.00919 -0.02099 -0.01200 -3.05880 D4 0.13863 -0.00051 -0.02746 -0.01191 -0.03861 0.10002 D5 -0.04821 0.00025 -0.00766 0.01459 0.00697 -0.04124 D6 3.11781 -0.00017 -0.00779 -0.00462 -0.01254 3.10527 D7 3.08963 0.00052 -0.00307 0.02468 0.02196 3.11159 D8 -0.02754 0.00010 -0.00320 0.00547 0.00245 -0.02509 D9 -0.08966 -0.00003 -0.01243 0.00673 -0.00558 -0.09524 D10 3.07242 -0.00031 -0.03997 0.00400 -0.03550 3.03692 D11 3.00635 0.00021 0.02394 -0.00230 0.02204 3.02839 D12 -0.11475 -0.00006 -0.00360 -0.00504 -0.00788 -0.12263 D13 -3.13444 -0.00039 -0.00518 -0.01323 -0.01822 3.13053 D14 0.01150 -0.00037 0.00128 -0.02294 -0.02147 -0.00997 D15 0.05425 -0.00068 -0.04249 -0.00415 -0.04684 0.00741 D16 -3.08300 -0.00066 -0.03603 -0.01387 -0.05009 -3.13308 D17 0.05302 -0.00015 0.00632 -0.00695 -0.00054 0.05248 D18 3.13728 0.00075 0.00507 0.03572 0.04074 -3.10516 D19 -3.10853 0.00010 0.03217 -0.00421 0.02866 -3.07987 D20 -0.02427 0.00100 0.03092 0.03846 0.06993 0.04567 D21 -0.27367 0.00487 0.18587 0.05951 0.24538 -0.02829 D22 2.89846 0.00391 0.18784 0.03038 0.21822 3.11669 D23 2.88902 0.00458 0.15784 0.05670 0.21454 3.10356 D24 -0.22203 0.00362 0.15981 0.02757 0.18739 -0.03465 D25 -0.00800 0.00016 0.00040 0.00907 0.00950 0.00149 D26 3.09370 0.00078 -0.00081 0.03604 0.03518 3.12888 D27 -3.08867 -0.00084 0.00244 -0.03709 -0.03438 -3.12305 D28 0.01303 -0.00021 0.00123 -0.01012 -0.00870 0.00433 D29 0.00410 -0.00017 0.00009 -0.01290 -0.01294 -0.00883 D30 3.12252 0.00023 0.00051 0.00513 0.00560 3.12812 D31 -3.09959 -0.00077 0.00082 -0.03827 -0.03741 -3.13700 D32 0.01883 -0.00037 0.00124 -0.02023 -0.01888 -0.00005 Item Value Threshold Converged? Maximum Force 0.019279 0.000450 NO RMS Force 0.003394 0.000300 NO Maximum Displacement 0.385772 0.001800 NO RMS Displacement 0.065259 0.001200 NO Predicted change in Energy=-2.687775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.875454 -0.772412 0.001075 2 6 0 -4.402308 -0.810586 -0.146740 3 6 0 -3.695874 0.503102 -0.158066 4 6 0 -4.534626 1.718987 -0.146270 5 6 0 -5.873287 1.664377 -0.066693 6 6 0 -6.564838 0.376893 0.014644 7 1 0 -6.365330 -1.740659 0.088006 8 1 0 -3.997251 2.665558 -0.190587 9 1 0 -6.493939 2.556529 -0.046053 10 1 0 -7.648562 0.406299 0.089812 11 6 0 -2.355099 0.599978 -0.167428 12 6 0 -3.778798 -1.987643 -0.281362 13 1 0 -1.691940 -0.249551 -0.142181 14 1 0 -1.828797 1.541997 -0.198145 15 1 0 -2.710387 -2.099704 -0.403761 16 1 0 -4.287606 -2.941213 -0.281301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481035 0.000000 3 C 2.530382 1.491628 0.000000 4 C 2.833125 2.533031 1.477166 0.000000 5 C 2.437732 2.880213 2.469420 1.342135 0.000000 6 C 1.340275 2.472385 2.876928 2.439030 1.463719 7 H 1.088594 2.184857 3.495856 3.921162 3.443880 8 H 3.922247 3.499939 2.183599 1.089374 2.130076 9 H 3.386236 3.965163 3.472503 2.133173 1.087001 10 H 2.130997 3.474900 3.961636 3.387548 2.181481 11 C 3.782162 2.486199 1.344303 2.450095 3.677056 12 C 2.439779 1.338787 2.495173 3.785318 4.215473 13 H 4.218494 2.767828 2.140675 3.457748 4.599182 14 H 4.666006 3.487155 2.137027 2.712108 4.048476 15 H 3.455900 2.142541 2.793949 4.239876 4.928068 16 H 2.702719 2.137951 3.496947 4.668695 4.875643 6 7 8 9 10 6 C 0.000000 7 H 2.128194 0.000000 8 H 3.445666 5.010007 0.000000 9 H 2.181633 4.301201 2.503244 0.000000 10 H 1.086726 2.501223 4.302901 2.444402 0.000000 11 C 4.219576 4.650353 2.638905 4.579609 5.303248 12 C 3.666151 2.624420 4.659211 5.298760 4.565501 13 H 4.915502 4.910902 3.716808 5.562600 5.997108 14 H 4.881888 5.606947 2.442261 4.776606 5.936531 15 H 4.600586 3.705315 4.940566 6.010302 5.559608 16 H 4.035244 2.427891 5.615017 5.928609 4.758107 11 12 13 14 15 11 C 0.000000 12 C 2.955619 0.000000 13 H 1.078015 2.719432 0.000000 14 H 1.079508 4.033335 1.797639 0.000000 15 H 2.733197 1.081223 2.128080 3.752528 0.000000 16 H 4.035788 1.080824 3.741908 5.113886 1.791857 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689229 1.414442 -0.068331 2 6 0 0.628367 0.741429 -0.001542 3 6 0 0.619751 -0.750166 -0.006099 4 6 0 -0.697577 -1.416255 0.048630 5 6 0 -1.849109 -0.726877 0.041060 6 6 0 -1.843903 0.735357 -0.024640 7 1 0 -0.660287 2.499940 -0.145104 8 1 0 -0.676909 -2.504984 0.079902 9 1 0 -2.820940 -1.212988 0.069536 10 1 0 -2.811950 1.228932 -0.040233 11 6 0 1.748989 -1.476897 -0.068018 12 6 0 1.745359 1.475075 0.078729 13 1 0 2.735116 -1.048045 -0.143886 14 1 0 1.761368 -2.556180 -0.049801 15 1 0 2.742166 1.060883 0.140889 16 1 0 1.755552 2.555792 0.089967 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2005063 2.3559705 1.3594231 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.5866225234 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\reactant 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000161 0.000043 0.004044 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.875825833744E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 1.0035 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 0.007535663 -0.005777789 -0.001018434 2 6 -0.005799404 0.006964162 0.001302028 3 6 -0.000437024 -0.002381753 0.000175713 4 6 0.006756188 -0.002250258 -0.000245938 5 6 -0.005325365 -0.003159111 0.000433435 6 6 -0.001012902 0.007974605 0.000053073 7 1 -0.001061484 -0.000479008 -0.000327432 8 1 -0.000347679 0.000680552 -0.000407180 9 1 -0.000054570 0.001011213 -0.000341050 10 1 -0.001074379 -0.000394641 0.000606138 11 6 -0.002410409 0.001084327 0.000076588 12 6 0.003926557 -0.004441570 -0.000351866 13 1 0.000274899 -0.000796417 -0.000538994 14 1 -0.000026182 0.000121588 0.000481384 15 1 -0.000387073 0.001101923 -0.000074999 16 1 -0.000556836 0.000742178 0.000177536 ------------------------------------------------------------------- Cartesian Forces: Max 0.007974605 RMS 0.002834507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006252503 RMS 0.001373366 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.79D-03 DEPred=-2.69D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-01 DXNew= 2.4000D+00 1.3846D+00 Trust test= 1.04D+00 RLast= 4.62D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01673 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.02165 0.02189 0.02278 0.02318 0.02458 Eigenvalues --- 0.02491 0.02681 0.03721 0.15436 0.15984 Eigenvalues --- 0.15999 0.15999 0.16000 0.16001 0.16062 Eigenvalues --- 0.16169 0.21997 0.22320 0.24373 0.24795 Eigenvalues --- 0.25618 0.33712 0.33724 0.33747 0.33790 Eigenvalues --- 0.37101 0.37230 0.37237 0.37282 0.41993 Eigenvalues --- 0.43950 0.44638 0.46499 0.47424 0.48785 Eigenvalues --- 0.60078 0.94750 RFO step: Lambda=-4.03289488D-04 EMin= 1.67281070D-02 Quartic linear search produced a step of 0.11224. Iteration 1 RMS(Cart)= 0.01290495 RMS(Int)= 0.00011777 Iteration 2 RMS(Cart)= 0.00012843 RMS(Int)= 0.00001582 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79875 -0.00332 -0.00155 -0.00759 -0.00914 2.78961 R2 2.53275 0.00625 -0.00118 0.01485 0.01365 2.54641 R3 2.05715 0.00088 0.00008 0.00270 0.00278 2.05993 R4 2.81877 -0.00324 -0.00113 -0.00688 -0.00800 2.81077 R5 2.52994 0.00370 -0.00062 0.00813 0.00751 2.53745 R6 2.79144 -0.00246 -0.00106 -0.00529 -0.00634 2.78510 R7 2.54036 -0.00213 -0.00290 0.00014 -0.00276 2.53760 R8 2.53627 0.00423 -0.00058 0.00977 0.00919 2.54546 R9 2.05862 0.00044 0.00024 0.00112 0.00135 2.05997 R10 2.76603 -0.00250 -0.00111 -0.00524 -0.00636 2.75967 R11 2.05413 0.00085 -0.00017 0.00274 0.00256 2.05670 R12 2.05361 0.00110 -0.00019 0.00356 0.00337 2.05699 R13 2.03715 0.00078 0.00047 0.00251 0.00298 2.04014 R14 2.03997 0.00008 0.00050 0.00031 0.00081 2.04078 R15 2.04322 -0.00049 -0.00021 -0.00152 -0.00174 2.04148 R16 2.04246 -0.00039 -0.00023 -0.00124 -0.00146 2.04100 A1 2.13499 -0.00082 -0.00041 -0.00326 -0.00370 2.13128 A2 2.01823 0.00113 0.00002 0.00758 0.00761 2.02584 A3 2.12991 -0.00031 0.00038 -0.00426 -0.00387 2.12605 A4 2.03659 0.00153 0.00046 0.00544 0.00588 2.04247 A5 2.08972 0.00121 -0.00043 0.00575 0.00530 2.09502 A6 2.15674 -0.00274 0.00006 -0.01117 -0.01112 2.14562 A7 2.04424 0.00080 -0.00001 0.00074 0.00073 2.04497 A8 2.13634 0.00012 -0.00053 0.00276 0.00221 2.13855 A9 2.10257 -0.00093 0.00057 -0.00347 -0.00292 2.09964 A10 2.13332 -0.00018 -0.00046 -0.00071 -0.00120 2.13212 A11 2.02061 0.00073 0.00042 0.00561 0.00600 2.02661 A12 2.12914 -0.00055 0.00019 -0.00488 -0.00473 2.12441 A13 2.10636 -0.00057 0.00014 -0.00071 -0.00060 2.10576 A14 2.13795 -0.00029 0.00048 -0.00453 -0.00406 2.13389 A15 2.03880 0.00086 -0.00056 0.00526 0.00470 2.04350 A16 2.10678 -0.00076 0.00026 -0.00130 -0.00108 2.10570 A17 2.13749 -0.00007 0.00027 -0.00340 -0.00312 2.13437 A18 2.03891 0.00083 -0.00050 0.00470 0.00421 2.04312 A19 2.16108 -0.00030 -0.00011 -0.00162 -0.00174 2.15934 A20 2.15237 0.00007 0.00126 0.00030 0.00154 2.15392 A21 1.96972 0.00023 -0.00111 0.00132 0.00020 1.96992 A22 2.16846 -0.00085 0.00040 -0.00608 -0.00569 2.16278 A23 2.16088 -0.00045 0.00016 -0.00360 -0.00344 2.15744 A24 1.95384 0.00130 -0.00056 0.00969 0.00913 1.96297 D1 0.09335 -0.00026 0.00024 -0.01095 -0.01071 0.08264 D2 -3.03101 -0.00023 -0.00275 -0.01238 -0.01516 -3.04616 D3 -3.05880 -0.00016 -0.00135 -0.00437 -0.00570 -3.06450 D4 0.10002 -0.00013 -0.00433 -0.00581 -0.01015 0.08988 D5 -0.04124 0.00042 0.00078 0.01809 0.01885 -0.02239 D6 3.10527 0.00034 -0.00141 0.01691 0.01550 3.12077 D7 3.11159 0.00030 0.00246 0.01102 0.01349 3.12507 D8 -0.02509 0.00022 0.00027 0.00985 0.01013 -0.01496 D9 -0.09524 -0.00009 -0.00063 -0.00303 -0.00364 -0.09888 D10 3.03692 0.00004 -0.00398 0.00175 -0.00220 3.03472 D11 3.02839 -0.00007 0.00247 -0.00134 0.00113 3.02952 D12 -0.12263 0.00006 -0.00088 0.00344 0.00257 -0.12006 D13 3.13053 -0.00014 -0.00205 -0.00370 -0.00576 3.12476 D14 -0.00997 -0.00005 -0.00241 -0.00189 -0.00432 -0.01429 D15 0.00741 -0.00016 -0.00526 -0.00543 -0.01067 -0.00326 D16 -3.13308 -0.00007 -0.00562 -0.00362 -0.00922 3.14088 D17 0.05248 0.00013 -0.00006 0.00962 0.00957 0.06205 D18 -3.10516 0.00028 0.00457 0.01076 0.01536 -3.08981 D19 -3.07987 0.00000 0.00322 0.00490 0.00814 -3.07173 D20 0.04567 0.00015 0.00785 0.00604 0.01392 0.05959 D21 -0.02829 0.00041 0.02754 0.00132 0.02886 0.00057 D22 3.11669 0.00034 0.02449 0.00168 0.02617 -3.14033 D23 3.10356 0.00055 0.02408 0.00628 0.03036 3.13392 D24 -0.03465 0.00048 0.02103 0.00664 0.02767 -0.00697 D25 0.00149 -0.00005 0.00107 -0.00352 -0.00244 -0.00095 D26 3.12888 0.00010 0.00395 -0.00156 0.00239 3.13127 D27 -3.12305 -0.00023 -0.00386 -0.00483 -0.00865 -3.13170 D28 0.00433 -0.00008 -0.00098 -0.00286 -0.00381 0.00052 D29 -0.00883 -0.00019 -0.00145 -0.01063 -0.01208 -0.02091 D30 3.12812 -0.00012 0.00063 -0.00954 -0.00892 3.11920 D31 -3.13700 -0.00032 -0.00420 -0.01242 -0.01660 3.12958 D32 -0.00005 -0.00025 -0.00212 -0.01133 -0.01344 -0.01349 Item Value Threshold Converged? Maximum Force 0.006253 0.000450 NO RMS Force 0.001373 0.000300 NO Maximum Displacement 0.055996 0.001800 NO RMS Displacement 0.012906 0.001200 NO Predicted change in Energy=-2.324157D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.876150 -0.775247 -0.004108 2 6 0 -4.407467 -0.808997 -0.148991 3 6 0 -3.699014 0.498806 -0.158140 4 6 0 -4.531332 1.715082 -0.151313 5 6 0 -5.874707 1.664159 -0.066705 6 6 0 -6.567028 0.381378 0.021615 7 1 0 -6.372044 -1.742694 0.075752 8 1 0 -3.996215 2.663047 -0.208835 9 1 0 -6.490340 2.561546 -0.052048 10 1 0 -7.651654 0.409012 0.109238 11 6 0 -2.359593 0.594450 -0.163003 12 6 0 -3.771853 -1.984524 -0.279897 13 1 0 -1.697811 -0.258523 -0.161204 14 1 0 -1.830679 1.535979 -0.168513 15 1 0 -2.703165 -2.081348 -0.404749 16 1 0 -4.275042 -2.940178 -0.274149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476198 0.000000 3 C 2.527223 1.487393 0.000000 4 C 2.834069 2.527118 1.473814 0.000000 5 C 2.440209 2.876815 2.469827 1.347000 0.000000 6 C 1.347500 2.471802 2.876040 2.439821 1.460354 7 H 1.090065 2.186747 3.496301 3.923773 3.445909 8 H 3.924021 3.496827 2.185140 1.090090 2.132302 9 H 3.393186 3.963372 3.472412 2.136367 1.088357 10 H 2.137225 3.474907 3.962691 3.392656 2.182634 11 C 3.777233 2.482669 1.342840 2.443850 3.675537 12 C 2.442637 1.342760 2.487380 3.778945 4.216673 13 H 4.213099 2.765033 2.139713 3.453123 4.599141 14 H 4.662042 3.484126 2.136940 2.706641 4.047340 15 H 3.454598 2.142180 2.776639 4.221292 4.919530 16 H 2.706177 2.138956 3.488821 4.663927 4.878717 6 7 8 9 10 6 C 0.000000 7 H 2.133690 0.000000 8 H 3.445026 5.013593 0.000000 9 H 2.182759 4.307762 2.501109 0.000000 10 H 1.088511 2.503670 4.306284 2.451136 0.000000 11 C 4.216870 4.649625 2.638129 4.576554 5.302302 12 C 3.674426 2.635519 4.653526 5.301777 4.575292 13 H 4.914486 4.909925 3.717594 5.561748 5.997249 14 H 4.878756 5.606546 2.441609 4.772608 5.935567 15 H 4.601765 3.715675 4.921346 6.001962 5.563598 16 H 4.046407 2.440044 5.610538 5.935136 4.771328 11 12 13 14 15 11 C 0.000000 12 C 2.942660 0.000000 13 H 1.079594 2.700892 0.000000 14 H 1.079934 4.021754 1.799429 0.000000 15 H 2.708575 1.080304 2.095886 3.728551 0.000000 16 H 4.021802 1.080049 3.721041 5.101181 1.795951 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687559 1.416531 -0.062990 2 6 0 0.623643 0.741407 0.001174 3 6 0 0.619053 -0.745962 -0.005995 4 6 0 -0.692744 -1.415152 0.053158 5 6 0 -1.850251 -0.726359 0.040911 6 6 0 -1.847927 0.732202 -0.031412 7 1 0 -0.663554 2.504132 -0.132193 8 1 0 -0.674304 -2.504180 0.097592 9 1 0 -2.819998 -1.219255 0.075035 10 1 0 -2.816467 1.228188 -0.059411 11 6 0 1.747234 -1.471233 -0.072390 12 6 0 1.750511 1.467616 0.077293 13 1 0 2.735246 -1.039238 -0.124698 14 1 0 1.760411 -2.551062 -0.079654 15 1 0 2.740279 1.039586 0.142150 16 1 0 1.766624 2.547531 0.082681 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2140694 2.3533895 1.3610470 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6275603552 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\reactant 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000128 -0.000048 0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873313500473E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.0035 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 0.000931018 0.000895865 -0.000057262 2 6 -0.002325462 0.000589425 0.000117835 3 6 -0.000763589 -0.000561479 -0.000048874 4 6 -0.000146609 -0.000198599 0.000337543 5 6 0.000114927 -0.001401057 0.000197478 6 6 0.001527215 -0.000037168 -0.000102391 7 1 -0.000375814 0.000418759 -0.000324313 8 1 -0.000408070 0.000127505 -0.000166271 9 1 0.000299716 0.000237290 -0.000282356 10 1 0.000103622 -0.000469222 0.000264104 11 6 0.000811433 0.000714689 -0.000124147 12 6 0.000716700 -0.000999722 -0.000005255 13 1 0.000079556 -0.000166974 0.000126537 14 1 -0.000121912 -0.000109192 -0.000028307 15 1 -0.000107078 0.000518469 0.000069651 16 1 -0.000335654 0.000441412 0.000026030 ------------------------------------------------------------------- Cartesian Forces: Max 0.002325462 RMS 0.000602154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001816422 RMS 0.000428267 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -2.51D-04 DEPred=-2.32D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 8.58D-02 DXNew= 2.4000D+00 2.5744D-01 Trust test= 1.08D+00 RLast= 8.58D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01583 0.02155 0.02155 0.02156 0.02159 Eigenvalues --- 0.02163 0.02182 0.02302 0.02368 0.02458 Eigenvalues --- 0.02496 0.02685 0.03726 0.13494 0.15982 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16050 Eigenvalues --- 0.16126 0.21999 0.22212 0.23848 0.24674 Eigenvalues --- 0.25704 0.33691 0.33722 0.33748 0.33836 Eigenvalues --- 0.36752 0.37232 0.37235 0.37316 0.40223 Eigenvalues --- 0.43121 0.45152 0.46502 0.47825 0.52135 Eigenvalues --- 0.65217 0.96841 RFO step: Lambda=-5.97277936D-05 EMin= 1.58250674D-02 Quartic linear search produced a step of 0.10087. Iteration 1 RMS(Cart)= 0.00479647 RMS(Int)= 0.00001703 Iteration 2 RMS(Cart)= 0.00001994 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78961 -0.00162 -0.00092 -0.00456 -0.00548 2.78413 R2 2.54641 -0.00182 0.00138 -0.00368 -0.00231 2.54410 R3 2.05993 -0.00022 0.00028 -0.00057 -0.00029 2.05963 R4 2.81077 -0.00011 -0.00081 -0.00069 -0.00149 2.80927 R5 2.53745 0.00016 0.00076 0.00095 0.00171 2.53915 R6 2.78510 -0.00045 -0.00064 -0.00146 -0.00210 2.78300 R7 2.53760 0.00080 -0.00028 0.00074 0.00047 2.53807 R8 2.54546 -0.00100 0.00093 -0.00164 -0.00071 2.54475 R9 2.05997 -0.00008 0.00014 -0.00011 0.00002 2.06000 R10 2.75967 -0.00115 -0.00064 -0.00339 -0.00403 2.75564 R11 2.05670 0.00002 0.00026 0.00022 0.00048 2.05718 R12 2.05699 -0.00009 0.00034 -0.00014 0.00020 2.05718 R13 2.04014 0.00018 0.00030 0.00058 0.00088 2.04102 R14 2.04078 -0.00015 0.00008 -0.00045 -0.00037 2.04041 R15 2.04148 -0.00016 -0.00018 -0.00055 -0.00073 2.04075 R16 2.04100 -0.00023 -0.00015 -0.00077 -0.00092 2.04007 A1 2.13128 0.00006 -0.00037 -0.00034 -0.00072 2.13056 A2 2.02584 0.00049 0.00077 0.00393 0.00471 2.03055 A3 2.12605 -0.00055 -0.00039 -0.00361 -0.00400 2.12205 A4 2.04247 0.00016 0.00059 0.00115 0.00174 2.04421 A5 2.09502 0.00020 0.00053 0.00106 0.00160 2.09661 A6 2.14562 -0.00036 -0.00112 -0.00221 -0.00333 2.14229 A7 2.04497 -0.00041 0.00007 -0.00111 -0.00103 2.04393 A8 2.13855 0.00071 0.00022 0.00297 0.00319 2.14174 A9 2.09964 -0.00029 -0.00029 -0.00185 -0.00215 2.09749 A10 2.13212 -0.00022 -0.00012 -0.00089 -0.00101 2.13111 A11 2.02661 0.00054 0.00060 0.00362 0.00422 2.03083 A12 2.12441 -0.00031 -0.00048 -0.00269 -0.00317 2.12124 A13 2.10576 0.00014 -0.00006 0.00051 0.00044 2.10620 A14 2.13389 -0.00048 -0.00041 -0.00322 -0.00363 2.13026 A15 2.04350 0.00034 0.00047 0.00275 0.00322 2.04672 A16 2.10570 0.00027 -0.00011 0.00071 0.00059 2.10629 A17 2.13437 -0.00062 -0.00031 -0.00385 -0.00416 2.13021 A18 2.04312 0.00035 0.00042 0.00313 0.00356 2.04668 A19 2.15934 -0.00002 -0.00018 -0.00039 -0.00057 2.15877 A20 2.15392 -0.00004 0.00016 -0.00040 -0.00025 2.15367 A21 1.96992 0.00006 0.00002 0.00079 0.00081 1.97074 A22 2.16278 -0.00035 -0.00057 -0.00265 -0.00322 2.15956 A23 2.15744 -0.00034 -0.00035 -0.00258 -0.00292 2.15452 A24 1.96297 0.00069 0.00092 0.00522 0.00614 1.96911 D1 0.08264 -0.00008 -0.00108 -0.00479 -0.00587 0.07677 D2 -3.04616 -0.00009 -0.00153 -0.00498 -0.00651 -3.05268 D3 -3.06450 -0.00014 -0.00058 -0.00732 -0.00789 -3.07240 D4 0.08988 -0.00014 -0.00102 -0.00751 -0.00853 0.08134 D5 -0.02239 0.00014 0.00190 0.00719 0.00908 -0.01331 D6 3.12077 0.00010 0.00156 0.00523 0.00679 3.12756 D7 3.12507 0.00019 0.00136 0.00983 0.01118 3.13625 D8 -0.01496 0.00015 0.00102 0.00787 0.00889 -0.00607 D9 -0.09888 0.00000 -0.00037 -0.00004 -0.00041 -0.09929 D10 3.03472 0.00002 -0.00022 0.00102 0.00080 3.03552 D11 3.02952 0.00001 0.00011 0.00018 0.00029 3.02982 D12 -0.12006 0.00002 0.00026 0.00124 0.00150 -0.11856 D13 3.12476 0.00003 -0.00058 0.00090 0.00032 3.12508 D14 -0.01429 0.00003 -0.00044 0.00132 0.00088 -0.01340 D15 -0.00326 0.00002 -0.00108 0.00067 -0.00040 -0.00366 D16 3.14088 0.00003 -0.00093 0.00109 0.00016 3.14104 D17 0.06205 0.00004 0.00097 0.00242 0.00338 0.06544 D18 -3.08981 0.00012 0.00155 0.00721 0.00876 -3.08104 D19 -3.07173 0.00002 0.00082 0.00136 0.00218 -3.06955 D20 0.05959 0.00010 0.00140 0.00615 0.00756 0.06715 D21 0.00057 -0.00012 0.00291 -0.00377 -0.00086 -0.00029 D22 -3.14033 -0.00003 0.00264 -0.00148 0.00116 -3.13917 D23 3.13392 -0.00010 0.00306 -0.00267 0.00039 3.13432 D24 -0.00697 -0.00002 0.00279 -0.00039 0.00240 -0.00457 D25 -0.00095 -0.00002 -0.00025 -0.00041 -0.00065 -0.00160 D26 3.13127 0.00010 0.00024 0.00546 0.00569 3.13696 D27 -3.13170 -0.00012 -0.00087 -0.00549 -0.00635 -3.13805 D28 0.00052 0.00000 -0.00038 0.00038 -0.00001 0.00051 D29 -0.02091 -0.00009 -0.00122 -0.00458 -0.00579 -0.02671 D30 3.11920 -0.00005 -0.00090 -0.00272 -0.00362 3.11558 D31 3.12958 -0.00020 -0.00167 -0.01012 -0.01180 3.11778 D32 -0.01349 -0.00016 -0.00136 -0.00827 -0.00963 -0.02312 Item Value Threshold Converged? Maximum Force 0.001816 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.019076 0.001800 NO RMS Displacement 0.004799 0.001200 NO Predicted change in Energy=-3.193186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.875809 -0.775125 -0.006001 2 6 0 -4.409877 -0.808880 -0.149197 3 6 0 -3.699419 0.496941 -0.157372 4 6 0 -4.530168 1.712949 -0.151488 5 6 0 -5.873017 1.661865 -0.064679 6 6 0 -6.564493 0.381227 0.026088 7 1 0 -6.377086 -1.740264 0.065658 8 1 0 -3.998711 2.662490 -0.216676 9 1 0 -6.486064 2.561405 -0.056135 10 1 0 -7.648863 0.405439 0.119018 11 6 0 -2.359883 0.594439 -0.161949 12 6 0 -3.771865 -1.984211 -0.279459 13 1 0 -1.697133 -0.258372 -0.159823 14 1 0 -1.832579 1.536656 -0.165713 15 1 0 -2.702929 -2.075896 -0.402722 16 1 0 -4.276198 -2.938713 -0.274597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473296 0.000000 3 C 2.525418 1.486602 0.000000 4 C 2.832389 2.524698 1.472703 0.000000 5 C 2.437697 2.872717 2.467826 1.346621 0.000000 6 C 1.346278 2.467681 2.873273 2.437929 1.458222 7 H 1.089912 2.187133 3.496388 3.922109 3.441737 8 H 3.922381 3.496287 2.186938 1.090103 2.130112 9 H 3.392250 3.959551 3.469532 2.134128 1.088611 10 H 2.133795 3.469516 3.960161 3.392494 2.183112 11 C 3.776474 2.484339 1.343087 2.441579 3.673005 12 C 2.441976 1.343662 2.485210 3.776293 4.213649 13 H 4.213315 2.768059 2.140013 3.451415 4.597213 14 H 4.660208 3.484864 2.136859 2.703380 4.043640 15 H 3.452036 2.140858 2.769960 4.213937 4.912696 16 H 2.704073 2.137705 3.485705 4.660217 4.874343 6 7 8 9 10 6 C 0.000000 7 H 2.130120 0.000000 8 H 3.441850 5.012048 0.000000 9 H 2.183138 4.304773 2.494577 0.000000 10 H 1.088614 2.494856 4.304716 2.455804 0.000000 11 C 4.214209 4.651941 2.639240 4.572256 5.299809 12 C 3.672523 2.639278 4.652659 5.298998 4.571687 13 H 4.912723 4.914143 3.719131 5.558395 5.995122 14 H 4.874711 5.607520 2.441767 4.766240 5.932106 15 H 4.597064 3.719066 4.915889 5.994730 5.558012 16 H 4.043353 2.442495 5.608372 5.931487 4.765832 11 12 13 14 15 11 C 0.000000 12 C 2.942267 0.000000 13 H 1.080060 2.701360 0.000000 14 H 1.079739 4.021228 1.800141 0.000000 15 H 2.703024 1.079918 2.091415 3.723468 0.000000 16 H 4.020960 1.079561 3.721422 5.100202 1.798901 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689906 1.414780 -0.060458 2 6 0 0.619884 0.743085 0.001810 3 6 0 0.620304 -0.743496 -0.006291 4 6 0 -0.688852 -1.415285 0.054243 5 6 0 -1.847041 -0.728419 0.040077 6 6 0 -1.847478 0.727875 -0.034880 7 1 0 -0.673013 2.502862 -0.121281 8 1 0 -0.672198 -2.503999 0.106687 9 1 0 -2.814409 -1.226044 0.080591 10 1 0 -2.815255 1.225261 -0.067981 11 6 0 1.748813 -1.468663 -0.073240 12 6 0 1.747595 1.469782 0.076685 13 1 0 2.736872 -1.035706 -0.126314 14 1 0 1.761863 -2.548288 -0.082019 15 1 0 2.735740 1.038716 0.139747 16 1 0 1.760491 2.549247 0.082900 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2168227 2.3571397 1.3628039 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6994278155 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\reactant 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000008 -0.000852 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872981693127E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0035 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 0.000178190 -0.000450869 -0.000003229 2 6 0.000018291 -0.000867002 -0.000197142 3 6 0.000100060 -0.000030843 -0.000025250 4 6 -0.000119623 0.000528887 -0.000010548 5 6 -0.000171559 0.000150285 0.000042493 6 6 -0.000425329 0.000375193 0.000017828 7 1 -0.000074057 -0.000008217 -0.000101864 8 1 -0.000049684 -0.000013324 0.000007426 9 1 0.000038614 0.000079920 -0.000046354 10 1 -0.000053581 -0.000059712 0.000155716 11 6 0.000738891 0.000129233 0.000024907 12 6 0.000000119 -0.000019877 0.000062798 13 1 -0.000025874 0.000041101 0.000089922 14 1 -0.000058143 -0.000078568 -0.000079546 15 1 0.000017700 0.000124974 0.000059074 16 1 -0.000114016 0.000098818 0.000003769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867002 RMS 0.000223746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000681232 RMS 0.000177088 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -3.32D-05 DEPred=-3.19D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-02 DXNew= 2.4000D+00 1.0963D-01 Trust test= 1.04D+00 RLast= 3.65D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01424 0.02004 0.02155 0.02156 0.02157 Eigenvalues --- 0.02161 0.02170 0.02247 0.02337 0.02461 Eigenvalues --- 0.02490 0.02690 0.03724 0.12762 0.15981 Eigenvalues --- 0.16000 0.16000 0.16006 0.16016 0.16039 Eigenvalues --- 0.16172 0.22001 0.22446 0.23994 0.24644 Eigenvalues --- 0.25717 0.33687 0.33723 0.33750 0.33847 Eigenvalues --- 0.36969 0.37231 0.37234 0.37375 0.41523 Eigenvalues --- 0.43723 0.45357 0.46631 0.49753 0.53749 Eigenvalues --- 0.70680 0.96604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.30987340D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03871 -0.03871 Iteration 1 RMS(Cart)= 0.00227054 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78413 0.00026 -0.00021 0.00000 -0.00021 2.78392 R2 2.54410 0.00065 -0.00009 0.00127 0.00118 2.54528 R3 2.05963 0.00003 -0.00001 0.00009 0.00008 2.05972 R4 2.80927 0.00068 -0.00006 0.00094 0.00089 2.81016 R5 2.53915 -0.00024 0.00007 -0.00050 -0.00043 2.53872 R6 2.78300 0.00067 -0.00008 0.00103 0.00095 2.78395 R7 2.53807 0.00066 0.00002 0.00059 0.00061 2.53867 R8 2.54475 0.00025 -0.00003 0.00050 0.00048 2.54522 R9 2.06000 -0.00004 0.00000 -0.00010 -0.00010 2.05989 R10 2.75564 0.00025 -0.00016 0.00011 -0.00004 2.75560 R11 2.05718 0.00004 0.00002 0.00018 0.00019 2.05737 R12 2.05718 0.00007 0.00001 0.00022 0.00023 2.05741 R13 2.04102 -0.00005 0.00003 -0.00014 -0.00011 2.04091 R14 2.04041 -0.00010 -0.00001 -0.00035 -0.00036 2.04005 R15 2.04075 0.00000 -0.00003 -0.00008 -0.00011 2.04064 R16 2.04007 -0.00003 -0.00004 -0.00018 -0.00021 2.03986 A1 2.13056 0.00009 -0.00003 0.00031 0.00027 2.13084 A2 2.03055 0.00001 0.00018 0.00048 0.00066 2.03121 A3 2.12205 -0.00010 -0.00015 -0.00078 -0.00093 2.12112 A4 2.04421 -0.00009 0.00007 -0.00010 -0.00003 2.04418 A5 2.09661 0.00003 0.00006 0.00042 0.00048 2.09710 A6 2.14229 0.00005 -0.00013 -0.00031 -0.00043 2.14186 A7 2.04393 -0.00008 -0.00004 -0.00020 -0.00024 2.04369 A8 2.14174 0.00011 0.00012 0.00052 0.00064 2.14238 A9 2.09749 -0.00003 -0.00008 -0.00032 -0.00040 2.09709 A10 2.13111 0.00007 -0.00004 0.00016 0.00012 2.13123 A11 2.03083 0.00000 0.00016 0.00037 0.00054 2.03137 A12 2.12124 -0.00007 -0.00012 -0.00054 -0.00066 2.12057 A13 2.10620 0.00000 0.00002 -0.00007 -0.00006 2.10615 A14 2.13026 -0.00008 -0.00014 -0.00072 -0.00086 2.12940 A15 2.04672 0.00008 0.00012 0.00079 0.00092 2.04764 A16 2.10629 0.00000 0.00002 -0.00010 -0.00008 2.10622 A17 2.13021 -0.00006 -0.00016 -0.00063 -0.00079 2.12942 A18 2.04668 0.00007 0.00014 0.00073 0.00087 2.04754 A19 2.15877 0.00001 -0.00002 -0.00008 -0.00010 2.15867 A20 2.15367 -0.00002 -0.00001 -0.00026 -0.00027 2.15340 A21 1.97074 0.00001 0.00003 0.00034 0.00037 1.97111 A22 2.15956 -0.00008 -0.00012 -0.00083 -0.00095 2.15860 A23 2.15452 -0.00011 -0.00011 -0.00093 -0.00104 2.15347 A24 1.96911 0.00019 0.00024 0.00176 0.00200 1.97111 D1 0.07677 -0.00005 -0.00023 -0.00292 -0.00315 0.07362 D2 -3.05268 -0.00009 -0.00025 -0.00453 -0.00478 -3.05746 D3 -3.07240 -0.00002 -0.00031 -0.00182 -0.00213 -3.07453 D4 0.08134 -0.00007 -0.00033 -0.00343 -0.00376 0.07758 D5 -0.01331 0.00007 0.00035 0.00400 0.00435 -0.00895 D6 3.12756 0.00009 0.00026 0.00475 0.00501 3.13257 D7 3.13625 0.00004 0.00043 0.00284 0.00327 3.13953 D8 -0.00607 0.00006 0.00034 0.00359 0.00393 -0.00214 D9 -0.09929 0.00000 -0.00002 -0.00021 -0.00023 -0.09952 D10 3.03552 -0.00002 0.00003 -0.00034 -0.00031 3.03521 D11 3.02982 0.00004 0.00001 0.00145 0.00146 3.03127 D12 -0.11856 0.00002 0.00006 0.00132 0.00138 -0.11719 D13 3.12508 0.00007 0.00001 0.00285 0.00287 3.12795 D14 -0.01340 0.00003 0.00003 0.00161 0.00164 -0.01176 D15 -0.00366 0.00002 -0.00002 0.00115 0.00113 -0.00252 D16 3.14104 -0.00001 0.00001 -0.00010 -0.00009 3.14095 D17 0.06544 0.00005 0.00013 0.00234 0.00247 0.06791 D18 -3.08104 0.00001 0.00034 0.00097 0.00131 -3.07974 D19 -3.06955 0.00006 0.00008 0.00246 0.00255 -3.06700 D20 0.06715 0.00002 0.00029 0.00109 0.00138 0.06854 D21 -0.00029 -0.00007 -0.00003 -0.00308 -0.00311 -0.00340 D22 -3.13917 -0.00006 0.00004 -0.00289 -0.00284 3.14117 D23 3.13432 -0.00008 0.00002 -0.00321 -0.00320 3.13112 D24 -0.00457 -0.00008 0.00009 -0.00302 -0.00293 -0.00749 D25 -0.00160 -0.00003 -0.00003 -0.00145 -0.00148 -0.00307 D26 3.13696 -0.00003 0.00022 -0.00075 -0.00053 3.13643 D27 -3.13805 0.00002 -0.00025 -0.00001 -0.00026 -3.13831 D28 0.00051 0.00002 0.00000 0.00069 0.00069 0.00120 D29 -0.02671 -0.00003 -0.00022 -0.00180 -0.00203 -0.02873 D30 3.11558 -0.00005 -0.00014 -0.00251 -0.00265 3.11293 D31 3.11778 -0.00003 -0.00046 -0.00247 -0.00293 3.11485 D32 -0.02312 -0.00006 -0.00037 -0.00318 -0.00356 -0.02668 Item Value Threshold Converged? Maximum Force 0.000681 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.010140 0.001800 NO RMS Displacement 0.002270 0.001200 NO Predicted change in Energy=-3.974732D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.875975 -0.775531 -0.008396 2 6 0 -4.410091 -0.809621 -0.150862 3 6 0 -3.699109 0.496453 -0.158269 4 6 0 -4.530165 1.712858 -0.152708 5 6 0 -5.873152 1.661995 -0.064025 6 6 0 -6.564660 0.381442 0.027342 7 1 0 -6.378401 -1.740310 0.060698 8 1 0 -3.999292 2.662617 -0.218575 9 1 0 -6.485363 2.562227 -0.055316 10 1 0 -7.648809 0.404891 0.124383 11 6 0 -2.359291 0.594534 -0.161801 12 6 0 -3.771679 -1.984674 -0.279304 13 1 0 -1.696299 -0.258001 -0.156513 14 1 0 -1.832733 1.536939 -0.167558 15 1 0 -2.702335 -2.075206 -0.399326 16 1 0 -4.276744 -2.938663 -0.274819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473185 0.000000 3 C 2.525698 1.487071 0.000000 4 C 2.832686 2.525336 1.473203 0.000000 5 C 2.438162 2.873495 2.468570 1.346873 0.000000 6 C 1.346904 2.468310 2.873858 2.438085 1.458200 7 H 1.089956 2.187506 3.497093 3.922485 3.441876 8 H 3.922624 3.497110 2.187696 1.090049 2.129903 9 H 3.393256 3.960460 3.470049 2.133943 1.088714 10 H 2.134003 3.469884 3.960859 3.393154 2.183749 11 C 3.777258 2.485468 1.343408 2.442013 3.673725 12 C 2.442024 1.343435 2.485137 3.776649 4.214348 13 H 4.214198 2.769294 2.140199 3.451826 4.597939 14 H 4.660542 3.485599 2.136833 2.703202 4.043679 15 H 3.451662 2.140063 2.768590 4.213219 4.912553 16 H 2.703269 2.136812 3.485293 4.660020 4.874321 6 7 8 9 10 6 C 0.000000 7 H 2.130172 0.000000 8 H 3.441707 5.012377 0.000000 9 H 2.183792 4.305430 2.493448 0.000000 10 H 1.088736 2.493969 4.305104 2.457640 0.000000 11 C 4.215010 4.653412 2.640037 4.572486 5.300648 12 C 3.673320 2.640135 4.653258 5.299865 4.572212 13 H 4.913617 4.915943 3.719898 5.558693 5.995891 14 H 4.874863 5.608525 2.442075 4.765583 5.932410 15 H 4.597251 3.719844 4.915459 5.994617 5.558125 16 H 4.043384 2.442454 5.608430 5.931777 4.765453 11 12 13 14 15 11 C 0.000000 12 C 2.942951 0.000000 13 H 1.080002 2.702532 0.000000 14 H 1.079548 4.021661 1.800152 0.000000 15 H 2.702149 1.079860 2.091243 3.722568 0.000000 16 H 4.021552 1.079447 3.722720 5.100560 1.799951 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690061 1.414967 -0.058497 2 6 0 0.619908 0.743795 0.003003 3 6 0 0.620841 -0.743250 -0.005746 4 6 0 -0.688652 -1.415432 0.055299 5 6 0 -1.847276 -0.728844 0.039297 6 6 0 -1.848033 0.727390 -0.036397 7 1 0 -0.674367 2.503250 -0.116797 8 1 0 -0.672413 -2.504058 0.108561 9 1 0 -2.814174 -1.227612 0.079734 10 1 0 -2.815560 1.225240 -0.073601 11 6 0 1.749361 -1.468895 -0.073759 12 6 0 1.747636 1.470249 0.075888 13 1 0 2.737256 -1.036122 -0.130117 14 1 0 1.761937 -2.548349 -0.080400 15 1 0 2.735473 1.038161 0.135677 16 1 0 1.759507 2.549611 0.082422 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2158134 2.3564198 1.3623681 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6831941794 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\reactant 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872932882275E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0035 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 -0.000242820 0.000197066 0.000038679 2 6 0.000048511 -0.000225104 -0.000106939 3 6 0.000100481 0.000148067 -0.000069825 4 6 -0.000235453 0.000196992 0.000040906 5 6 0.000109999 0.000086112 0.000013514 6 6 -0.000046981 -0.000186969 0.000028104 7 1 0.000004441 0.000004516 -0.000060716 8 1 0.000016529 -0.000056230 -0.000019057 9 1 0.000005574 -0.000023040 -0.000018555 10 1 0.000035544 -0.000000405 0.000041496 11 6 0.000173717 -0.000011186 0.000043243 12 6 0.000047339 -0.000108093 0.000107100 13 1 -0.000022368 0.000030767 0.000017847 14 1 -0.000008131 -0.000014799 -0.000021006 15 1 0.000037468 -0.000009338 -0.000005451 16 1 -0.000023849 -0.000028354 -0.000029341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242820 RMS 0.000094588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290444 RMS 0.000063839 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -4.88D-06 DEPred=-3.97D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 2.4000D+00 4.6748D-02 Trust test= 1.23D+00 RLast= 1.56D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01134 0.01864 0.02156 0.02156 0.02159 Eigenvalues --- 0.02162 0.02184 0.02245 0.02326 0.02495 Eigenvalues --- 0.02508 0.02682 0.03728 0.14128 0.15968 Eigenvalues --- 0.15984 0.16000 0.16003 0.16040 0.16055 Eigenvalues --- 0.16204 0.21998 0.22262 0.24238 0.24598 Eigenvalues --- 0.25726 0.33698 0.33734 0.33742 0.33862 Eigenvalues --- 0.37033 0.37207 0.37235 0.37265 0.41558 Eigenvalues --- 0.43553 0.44826 0.46585 0.47775 0.57756 Eigenvalues --- 0.71916 0.93516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.45868357D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29280 -0.28530 -0.00750 Iteration 1 RMS(Cart)= 0.00137417 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78392 0.00021 -0.00010 0.00045 0.00035 2.78426 R2 2.54528 -0.00011 0.00033 -0.00048 -0.00015 2.54513 R3 2.05972 -0.00001 0.00002 -0.00004 -0.00002 2.05970 R4 2.81016 0.00029 0.00025 0.00047 0.00072 2.81088 R5 2.53872 0.00015 -0.00011 0.00042 0.00031 2.53903 R6 2.78395 0.00019 0.00026 0.00025 0.00051 2.78446 R7 2.53867 0.00014 0.00018 -0.00001 0.00017 2.53884 R8 2.54522 -0.00007 0.00013 -0.00025 -0.00012 2.54510 R9 2.05989 -0.00004 -0.00003 -0.00013 -0.00016 2.05973 R10 2.75560 0.00009 -0.00004 0.00013 0.00009 2.75569 R11 2.05737 -0.00002 0.00006 -0.00009 -0.00003 2.05734 R12 2.05741 -0.00003 0.00007 -0.00013 -0.00006 2.05735 R13 2.04091 -0.00004 -0.00003 -0.00012 -0.00014 2.04077 R14 2.04005 -0.00002 -0.00011 -0.00004 -0.00014 2.03990 R15 2.04064 0.00004 -0.00004 0.00013 0.00009 2.04073 R16 2.03986 0.00004 -0.00007 0.00014 0.00007 2.03992 A1 2.13084 0.00008 0.00008 0.00034 0.00041 2.13125 A2 2.03121 -0.00004 0.00023 -0.00028 -0.00005 2.03117 A3 2.12112 -0.00003 -0.00030 -0.00006 -0.00036 2.12076 A4 2.04418 -0.00011 0.00000 -0.00039 -0.00038 2.04379 A5 2.09710 0.00002 0.00015 0.00010 0.00025 2.09735 A6 2.14186 0.00009 -0.00015 0.00030 0.00015 2.14201 A7 2.04369 -0.00004 -0.00008 -0.00001 -0.00009 2.04359 A8 2.14238 0.00001 0.00021 -0.00010 0.00011 2.14249 A9 2.09709 0.00003 -0.00013 0.00011 -0.00002 2.09707 A10 2.13123 0.00002 0.00003 0.00008 0.00011 2.13134 A11 2.03137 -0.00006 0.00019 -0.00044 -0.00025 2.03112 A12 2.12057 0.00003 -0.00022 0.00036 0.00014 2.12072 A13 2.10615 0.00003 -0.00001 0.00003 0.00001 2.10616 A14 2.12940 -0.00001 -0.00028 0.00012 -0.00015 2.12925 A15 2.04764 -0.00002 0.00029 -0.00015 0.00014 2.04778 A16 2.10622 0.00002 -0.00002 -0.00002 -0.00004 2.10617 A17 2.12942 -0.00001 -0.00026 0.00008 -0.00018 2.12924 A18 2.04754 -0.00001 0.00028 -0.00005 0.00023 2.04777 A19 2.15867 0.00000 -0.00003 -0.00002 -0.00005 2.15862 A20 2.15340 0.00000 -0.00008 0.00000 -0.00008 2.15333 A21 1.97111 0.00000 0.00011 0.00001 0.00013 1.97123 A22 2.15860 0.00001 -0.00030 0.00011 -0.00019 2.15841 A23 2.15347 -0.00001 -0.00033 0.00004 -0.00029 2.15319 A24 1.97111 0.00000 0.00063 -0.00016 0.00047 1.97158 D1 0.07362 -0.00002 -0.00097 -0.00121 -0.00218 0.07144 D2 -3.05746 -0.00005 -0.00145 -0.00219 -0.00364 -3.06111 D3 -3.07453 -0.00002 -0.00068 -0.00111 -0.00179 -3.07631 D4 0.07758 -0.00004 -0.00117 -0.00209 -0.00326 0.07432 D5 -0.00895 0.00003 0.00134 0.00135 0.00269 -0.00626 D6 3.13257 0.00003 0.00152 0.00108 0.00260 3.13517 D7 3.13953 0.00002 0.00104 0.00124 0.00228 -3.14138 D8 -0.00214 0.00002 0.00122 0.00097 0.00219 0.00005 D9 -0.09952 0.00001 -0.00007 0.00026 0.00019 -0.09933 D10 3.03521 -0.00001 -0.00008 -0.00047 -0.00055 3.03466 D11 3.03127 0.00003 0.00043 0.00127 0.00169 3.03297 D12 -0.11719 0.00001 0.00041 0.00054 0.00096 -0.11623 D13 3.12795 0.00001 0.00084 0.00015 0.00099 3.12894 D14 -0.01176 0.00004 0.00049 0.00181 0.00230 -0.00946 D15 -0.00252 -0.00001 0.00033 -0.00088 -0.00056 -0.00308 D16 3.14095 0.00001 -0.00003 0.00077 0.00075 -3.14149 D17 0.06791 0.00002 0.00075 0.00058 0.00133 0.06924 D18 -3.07974 0.00001 0.00045 0.00065 0.00110 -3.07864 D19 -3.06700 0.00004 0.00076 0.00129 0.00205 -3.06495 D20 0.06854 0.00003 0.00046 0.00135 0.00182 0.07035 D21 -0.00340 0.00000 -0.00092 0.00034 -0.00057 -0.00398 D22 3.14117 -0.00001 -0.00082 0.00019 -0.00064 3.14053 D23 3.13112 -0.00003 -0.00093 -0.00040 -0.00134 3.12978 D24 -0.00749 -0.00003 -0.00084 -0.00056 -0.00140 -0.00889 D25 -0.00307 -0.00001 -0.00044 -0.00049 -0.00092 -0.00400 D26 3.13643 -0.00001 -0.00011 0.00007 -0.00005 3.13639 D27 -3.13831 0.00000 -0.00012 -0.00056 -0.00068 -3.13899 D28 0.00120 0.00000 0.00020 0.00000 0.00020 0.00140 D29 -0.02873 -0.00001 -0.00064 -0.00050 -0.00113 -0.02986 D30 3.11293 -0.00001 -0.00080 -0.00024 -0.00105 3.11188 D31 3.11485 -0.00002 -0.00095 -0.00103 -0.00197 3.11288 D32 -0.02668 -0.00002 -0.00111 -0.00077 -0.00188 -0.02856 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006251 0.001800 NO RMS Displacement 0.001374 0.001200 NO Predicted change in Energy=-9.095569D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.876155 -0.775379 -0.009826 2 6 0 -4.410066 -0.809950 -0.151963 3 6 0 -3.698971 0.496499 -0.159121 4 6 0 -4.530360 1.713004 -0.153460 5 6 0 -5.873193 1.662134 -0.063403 6 6 0 -6.564661 0.381529 0.028292 7 1 0 -6.379030 -1.740044 0.057391 8 1 0 -3.999489 2.662603 -0.220216 9 1 0 -6.485289 2.562424 -0.054603 10 1 0 -7.648588 0.404753 0.127476 11 6 0 -2.359078 0.594811 -0.161682 12 6 0 -3.771473 -1.985284 -0.278614 13 1 0 -1.696034 -0.257581 -0.155208 14 1 0 -1.832785 1.537274 -0.167821 15 1 0 -2.701938 -2.075761 -0.397386 16 1 0 -4.276984 -2.939080 -0.274906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473369 0.000000 3 C 2.525884 1.487452 0.000000 4 C 2.832639 2.525821 1.473474 0.000000 5 C 2.438104 2.873984 2.468827 1.346810 0.000000 6 C 1.346822 2.468683 2.874112 2.438081 1.458247 7 H 1.089945 2.187630 3.497387 3.922446 3.441697 8 H 3.922482 3.497407 2.187705 1.089963 2.129858 9 H 3.393226 3.960927 3.470236 2.133784 1.088697 10 H 2.133795 3.470103 3.961063 3.393197 2.183911 11 C 3.777607 2.485960 1.343498 2.442313 3.673941 12 C 2.442500 1.343597 2.485716 3.777421 4.215116 13 H 4.214578 2.769674 2.140189 3.452045 4.598086 14 H 4.660705 3.485984 2.136806 2.703331 4.043685 15 H 3.452079 2.140142 2.769001 4.213950 4.913274 16 H 2.703557 2.136825 3.485786 4.660562 4.874812 6 7 8 9 10 6 C 0.000000 7 H 2.129878 0.000000 8 H 3.441680 5.012243 0.000000 9 H 2.183913 4.305237 2.493324 0.000000 10 H 1.088702 2.493360 4.305194 2.458041 0.000000 11 C 4.215271 4.653983 2.640102 4.572591 5.300816 12 C 3.673949 2.640529 4.653844 5.300626 4.572658 13 H 4.913824 4.916640 3.719893 5.558733 5.995957 14 H 4.874921 5.608910 2.442072 4.765453 5.932399 15 H 4.597837 3.720287 4.916007 5.995332 5.558576 16 H 4.043742 2.442685 5.608819 5.932259 4.765590 11 12 13 14 15 11 C 0.000000 12 C 2.943710 0.000000 13 H 1.079927 2.703264 0.000000 14 H 1.079471 4.022338 1.800101 0.000000 15 H 2.702789 1.079906 2.091955 3.723191 0.000000 16 H 4.022383 1.079482 3.723717 5.101306 1.800302 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689858 1.415092 -0.057194 2 6 0 0.620324 0.743894 0.003903 3 6 0 0.620761 -0.743531 -0.005080 4 6 0 -0.689256 -1.415287 0.055955 5 6 0 -1.847633 -0.728440 0.038620 6 6 0 -1.847961 0.727824 -0.037419 7 1 0 -0.674215 2.503463 -0.113605 8 1 0 -0.673183 -2.503785 0.110111 9 1 0 -2.814595 -1.227051 0.079012 10 1 0 -2.815172 1.226050 -0.076737 11 6 0 1.748984 -1.469710 -0.074109 12 6 0 1.748443 1.470225 0.074924 13 1 0 2.736902 -1.037342 -0.131702 14 1 0 1.761030 -2.549096 -0.080343 15 1 0 2.736237 1.037745 0.133413 16 1 0 1.760168 2.549618 0.082251 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2150304 2.3559513 1.3620558 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6726325688 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\reactant 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000002 0.000136 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872922685473E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0035 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 -0.000063129 0.000069172 0.000015472 2 6 0.000135044 -0.000127484 -0.000041509 3 6 0.000007011 0.000052482 -0.000031078 4 6 -0.000062964 -0.000002613 0.000022776 5 6 0.000061940 0.000054115 0.000002622 6 6 -0.000017461 -0.000088989 0.000019224 7 1 0.000026758 -0.000023951 -0.000024559 8 1 0.000029999 -0.000019861 -0.000019157 9 1 -0.000015272 -0.000024255 0.000004780 10 1 0.000014234 0.000025886 -0.000002799 11 6 -0.000045686 -0.000046229 0.000021900 12 6 -0.000091513 0.000150584 0.000013047 13 1 -0.000003635 0.000005037 -0.000005689 14 1 0.000011817 0.000014341 0.000000329 15 1 -0.000001961 -0.000022616 0.000013450 16 1 0.000014817 -0.000015617 0.000011191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150584 RMS 0.000048251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139218 RMS 0.000024370 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -1.02D-06 DEPred=-9.10D-07 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 9.77D-03 DXNew= 2.4000D+00 2.9316D-02 Trust test= 1.12D+00 RLast= 9.77D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00889 0.01885 0.02156 0.02156 0.02160 Eigenvalues --- 0.02165 0.02233 0.02249 0.02314 0.02496 Eigenvalues --- 0.02593 0.02660 0.03726 0.13819 0.15827 Eigenvalues --- 0.15985 0.16002 0.16004 0.16043 0.16062 Eigenvalues --- 0.16124 0.21957 0.22178 0.23855 0.24712 Eigenvalues --- 0.25751 0.33682 0.33707 0.33751 0.33858 Eigenvalues --- 0.36868 0.37234 0.37249 0.37435 0.40899 Eigenvalues --- 0.43366 0.45177 0.46739 0.48211 0.61285 Eigenvalues --- 0.72961 0.96770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-9.16298930D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13291 -0.11249 -0.03621 0.01579 Iteration 1 RMS(Cart)= 0.00066270 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78426 0.00002 0.00013 -0.00001 0.00012 2.78438 R2 2.54513 -0.00004 0.00004 -0.00011 -0.00007 2.54505 R3 2.05970 0.00001 0.00000 0.00002 0.00002 2.05972 R4 2.81088 -0.00002 0.00014 -0.00001 0.00013 2.81101 R5 2.53903 -0.00014 0.00000 -0.00025 -0.00025 2.53878 R6 2.78446 -0.00002 0.00012 -0.00003 0.00009 2.78455 R7 2.53884 -0.00004 0.00003 -0.00003 0.00000 2.53884 R8 2.54510 -0.00003 0.00001 -0.00007 -0.00007 2.54504 R9 2.05973 0.00000 -0.00002 0.00000 -0.00003 2.05970 R10 2.75569 0.00004 0.00007 0.00005 0.00012 2.75581 R11 2.05734 -0.00001 -0.00001 -0.00003 -0.00004 2.05730 R12 2.05735 -0.00001 -0.00001 -0.00004 -0.00005 2.05730 R13 2.04077 -0.00001 -0.00004 0.00000 -0.00003 2.04073 R14 2.03990 0.00002 -0.00002 0.00005 0.00003 2.03994 R15 2.04073 0.00000 0.00002 -0.00001 0.00001 2.04074 R16 2.03992 0.00001 0.00002 0.00001 0.00003 2.03995 A1 2.13125 0.00001 0.00007 0.00004 0.00012 2.13136 A2 2.03117 -0.00004 -0.00007 -0.00021 -0.00028 2.03089 A3 2.12076 0.00003 0.00000 0.00017 0.00016 2.12092 A4 2.04379 -0.00001 -0.00008 -0.00003 -0.00011 2.04368 A5 2.09735 -0.00002 0.00002 -0.00008 -0.00006 2.09729 A6 2.14201 0.00003 0.00006 0.00011 0.00017 2.14218 A7 2.04359 0.00001 0.00000 0.00003 0.00002 2.04362 A8 2.14249 -0.00004 -0.00002 -0.00012 -0.00014 2.14236 A9 2.09707 0.00003 0.00002 0.00009 0.00011 2.09718 A10 2.13134 0.00000 0.00003 -0.00001 0.00002 2.13136 A11 2.03112 -0.00004 -0.00009 -0.00019 -0.00028 2.03083 A12 2.12072 0.00004 0.00006 0.00021 0.00026 2.12098 A13 2.10616 0.00000 -0.00001 0.00000 0.00000 2.10615 A14 2.12925 0.00003 0.00002 0.00013 0.00015 2.12940 A15 2.04778 -0.00003 -0.00001 -0.00014 -0.00015 2.04763 A16 2.10617 -0.00001 -0.00002 -0.00001 -0.00003 2.10615 A17 2.12924 0.00003 0.00003 0.00013 0.00016 2.12940 A18 2.04777 -0.00002 -0.00001 -0.00012 -0.00013 2.04764 A19 2.15862 0.00000 0.00000 -0.00001 -0.00001 2.15862 A20 2.15333 0.00000 -0.00001 0.00004 0.00003 2.15336 A21 1.97123 0.00000 0.00001 -0.00004 -0.00002 1.97121 A22 2.15841 0.00002 0.00001 0.00008 0.00009 2.15850 A23 2.15319 0.00001 -0.00001 0.00003 0.00002 2.15320 A24 1.97158 -0.00003 0.00001 -0.00011 -0.00010 1.97148 D1 0.07144 -0.00001 -0.00026 -0.00063 -0.00089 0.07055 D2 -3.06111 -0.00002 -0.00048 -0.00121 -0.00169 -3.06279 D3 -3.07631 -0.00001 -0.00016 -0.00070 -0.00085 -3.07717 D4 0.07432 -0.00002 -0.00037 -0.00128 -0.00165 0.07267 D5 -0.00626 0.00001 0.00030 0.00055 0.00086 -0.00541 D6 3.13517 0.00000 0.00034 0.00028 0.00062 3.13579 D7 -3.14138 0.00001 0.00019 0.00063 0.00082 -3.14056 D8 0.00005 0.00000 0.00023 0.00036 0.00059 0.00064 D9 -0.09933 0.00001 0.00003 0.00023 0.00026 -0.09907 D10 3.03466 0.00000 -0.00009 -0.00015 -0.00025 3.03441 D11 3.03297 0.00002 0.00025 0.00082 0.00107 3.03404 D12 -0.11623 0.00001 0.00013 0.00044 0.00057 -0.11566 D13 3.12894 0.00002 0.00019 0.00082 0.00101 3.12995 D14 -0.00946 -0.00001 0.00033 -0.00021 0.00012 -0.00934 D15 -0.00308 0.00001 -0.00004 0.00021 0.00017 -0.00291 D16 -3.14149 -0.00002 0.00010 -0.00082 -0.00072 3.14098 D17 0.06924 0.00000 0.00017 0.00024 0.00041 0.06965 D18 -3.07864 0.00001 0.00003 0.00049 0.00053 -3.07811 D19 -3.06495 0.00001 0.00029 0.00061 0.00090 -3.06405 D20 0.07035 0.00001 0.00015 0.00087 0.00102 0.07137 D21 -0.00398 0.00001 -0.00013 0.00055 0.00042 -0.00356 D22 3.14053 0.00000 -0.00016 0.00046 0.00030 3.14083 D23 3.12978 0.00000 -0.00025 0.00015 -0.00010 3.12968 D24 -0.00889 0.00000 -0.00028 0.00006 -0.00022 -0.00911 D25 -0.00400 -0.00001 -0.00014 -0.00034 -0.00048 -0.00448 D26 3.13639 0.00000 -0.00011 0.00004 -0.00007 3.13632 D27 -3.13899 -0.00001 0.00000 -0.00061 -0.00060 -3.13959 D28 0.00140 0.00000 0.00004 -0.00023 -0.00019 0.00121 D29 -0.02986 0.00000 -0.00010 -0.00006 -0.00016 -0.03002 D30 3.11188 0.00001 -0.00014 0.00020 0.00006 3.11195 D31 3.11288 0.00000 -0.00014 -0.00042 -0.00055 3.11233 D32 -0.02856 0.00000 -0.00017 -0.00016 -0.00033 -0.02889 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003199 0.001800 NO RMS Displacement 0.000663 0.001200 YES Predicted change in Energy=-1.607270D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.876178 -0.775334 -0.010581 2 6 0 -4.410018 -0.809951 -0.152634 3 6 0 -3.698986 0.496612 -0.159659 4 6 0 -4.530458 1.713114 -0.153638 5 6 0 -5.873209 1.662211 -0.062917 6 6 0 -6.564660 0.381510 0.028580 7 1 0 -6.378911 -1.740151 0.055698 8 1 0 -3.999412 2.662568 -0.220824 9 1 0 -6.485449 2.562377 -0.053776 10 1 0 -7.648512 0.404827 0.128263 11 6 0 -2.359088 0.594838 -0.161842 12 6 0 -3.771502 -1.985275 -0.278373 13 1 0 -1.696116 -0.257591 -0.155512 14 1 0 -1.832695 1.537266 -0.167611 15 1 0 -2.701870 -2.075994 -0.396137 16 1 0 -4.277030 -2.939076 -0.274085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473432 0.000000 3 C 2.525913 1.487522 0.000000 4 C 2.832632 2.525938 1.473520 0.000000 5 C 2.438108 2.874119 2.468852 1.346775 0.000000 6 C 1.346784 2.468784 2.874155 2.438104 1.458311 7 H 1.089957 2.187513 3.497354 3.922454 3.441783 8 H 3.922451 3.497376 2.187548 1.089948 2.129969 9 H 3.393138 3.961033 3.470299 2.133825 1.088678 10 H 2.133829 3.470221 3.961071 3.393132 2.183865 11 C 3.777589 2.485927 1.343496 2.442429 3.673979 12 C 2.442403 1.343465 2.485782 3.777519 4.215180 13 H 4.214497 2.769544 2.140169 3.452126 4.598078 14 H 4.660744 3.486007 2.136835 2.703524 4.043801 15 H 3.452043 2.140077 2.769199 4.214248 4.913512 16 H 2.703422 2.136729 3.485854 4.660645 4.874856 6 7 8 9 10 6 C 0.000000 7 H 2.129949 0.000000 8 H 3.441791 5.012227 0.000000 9 H 2.183858 4.305239 2.493657 0.000000 10 H 1.088677 2.493609 4.305252 2.457819 0.000000 11 C 4.215282 4.653867 2.640010 4.572718 5.300781 12 C 3.673910 2.640127 4.653783 5.300668 4.572652 13 H 4.913762 4.916418 3.719780 5.558802 5.995861 14 H 4.875013 5.608869 2.442089 4.765704 5.932427 15 H 4.597918 3.719889 4.916129 5.995595 5.558663 16 H 4.043655 2.442147 5.608772 5.932254 4.765550 11 12 13 14 15 11 C 0.000000 12 C 2.943718 0.000000 13 H 1.079910 2.703186 0.000000 14 H 1.079487 4.022379 1.800086 0.000000 15 H 2.702913 1.079912 2.091897 3.723350 0.000000 16 H 4.022393 1.079497 3.723646 5.101347 1.800259 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689727 1.415132 -0.056552 2 6 0 0.620484 0.743839 0.004402 3 6 0 0.620685 -0.743656 -0.004671 4 6 0 -0.689474 -1.415259 0.056097 5 6 0 -1.847748 -0.728322 0.038139 6 6 0 -1.847890 0.728014 -0.037741 7 1 0 -0.673750 2.503557 -0.112065 8 1 0 -0.673238 -2.503717 0.110697 9 1 0 -2.814834 -1.226673 0.078262 10 1 0 -2.815072 1.226204 -0.077520 11 6 0 1.748870 -1.469849 -0.074121 12 6 0 1.748541 1.470118 0.074437 13 1 0 2.736781 -1.037496 -0.131632 14 1 0 1.760912 -2.549249 -0.080705 15 1 0 2.736448 1.037739 0.131867 16 1 0 1.760308 2.549530 0.081157 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2149931 2.3559262 1.3620227 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6721329074 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\reactant 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000043 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872920784494E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-08 -V/T= 1.0035 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 -0.000026202 0.000026221 -0.000006066 2 6 0.000038801 0.000056887 0.000000855 3 6 -0.000017619 0.000013082 -0.000010552 4 6 0.000002735 -0.000039680 0.000006213 5 6 0.000027374 0.000018819 -0.000004412 6 6 0.000003636 -0.000037248 0.000010512 7 1 0.000008839 -0.000010679 -0.000009498 8 1 0.000011080 -0.000000104 -0.000008306 9 1 -0.000008450 -0.000009738 0.000010516 10 1 0.000002960 0.000013965 -0.000007230 11 6 -0.000056074 -0.000022277 0.000002495 12 6 -0.000005869 0.000017834 0.000043742 13 1 0.000001596 -0.000001792 -0.000004182 14 1 0.000005149 0.000008754 0.000000990 15 1 -0.000001574 -0.000018267 -0.000013802 16 1 0.000013619 -0.000015777 -0.000011275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056887 RMS 0.000019967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053815 RMS 0.000013608 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -1.90D-07 DEPred=-1.61D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 4.09D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00718 0.01807 0.02067 0.02156 0.02156 Eigenvalues --- 0.02160 0.02169 0.02275 0.02335 0.02501 Eigenvalues --- 0.02645 0.03012 0.03722 0.11783 0.15984 Eigenvalues --- 0.15999 0.16004 0.16030 0.16044 0.16069 Eigenvalues --- 0.16184 0.21994 0.22447 0.23743 0.24677 Eigenvalues --- 0.25759 0.33667 0.33715 0.33752 0.33906 Eigenvalues --- 0.36979 0.37234 0.37251 0.37444 0.41328 Eigenvalues --- 0.43545 0.45769 0.46714 0.51432 0.64731 Eigenvalues --- 0.72663 0.96358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.63032077D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21396 -0.11314 -0.17146 0.06654 0.00409 Iteration 1 RMS(Cart)= 0.00037188 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78438 0.00000 0.00010 -0.00003 0.00007 2.78445 R2 2.54505 -0.00002 -0.00011 0.00005 -0.00005 2.54500 R3 2.05972 0.00000 0.00000 0.00002 0.00002 2.05974 R4 2.81101 -0.00005 0.00004 -0.00008 -0.00004 2.81097 R5 2.53878 0.00002 0.00000 -0.00004 -0.00004 2.53874 R6 2.78455 -0.00005 0.00001 -0.00006 -0.00004 2.78451 R7 2.53884 -0.00005 -0.00003 0.00000 -0.00003 2.53881 R8 2.54504 -0.00001 -0.00006 0.00000 -0.00006 2.54498 R9 2.05970 0.00001 -0.00002 0.00002 0.00001 2.05971 R10 2.75581 0.00001 0.00005 0.00002 0.00008 2.75589 R11 2.05730 0.00000 -0.00003 0.00001 -0.00002 2.05728 R12 2.05730 0.00000 -0.00003 0.00001 -0.00002 2.05728 R13 2.04073 0.00000 -0.00002 0.00002 0.00000 2.04074 R14 2.03994 0.00001 0.00002 0.00002 0.00004 2.03997 R15 2.04074 0.00000 0.00002 -0.00001 0.00001 2.04075 R16 2.03995 0.00001 0.00003 0.00000 0.00003 2.03998 A1 2.13136 -0.00001 0.00005 -0.00003 0.00002 2.13138 A2 2.03089 -0.00001 -0.00013 -0.00003 -0.00016 2.03073 A3 2.12092 0.00002 0.00008 0.00006 0.00014 2.12106 A4 2.04368 0.00000 -0.00007 0.00004 -0.00003 2.04365 A5 2.09729 0.00000 -0.00003 -0.00002 -0.00005 2.09724 A6 2.14218 0.00000 0.00010 -0.00002 0.00008 2.14226 A7 2.04362 0.00002 0.00002 0.00004 0.00006 2.04368 A8 2.14236 -0.00002 -0.00008 -0.00004 -0.00012 2.14223 A9 2.09718 0.00001 0.00006 0.00000 0.00006 2.09724 A10 2.13136 0.00000 0.00001 -0.00001 0.00000 2.13136 A11 2.03083 -0.00001 -0.00014 0.00001 -0.00013 2.03070 A12 2.12098 0.00001 0.00013 0.00000 0.00013 2.12111 A13 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A14 2.12940 0.00001 0.00009 0.00003 0.00013 2.12953 A15 2.04763 -0.00001 -0.00010 -0.00003 -0.00012 2.04751 A16 2.10615 -0.00001 -0.00001 0.00000 -0.00001 2.10614 A17 2.12940 0.00002 0.00009 0.00005 0.00014 2.12953 A18 2.04764 -0.00001 -0.00008 -0.00005 -0.00013 2.04751 A19 2.15862 0.00000 0.00000 0.00001 0.00001 2.15863 A20 2.15336 0.00000 0.00002 0.00000 0.00002 2.15337 A21 1.97121 0.00000 -0.00002 -0.00001 -0.00003 1.97118 A22 2.15850 0.00001 0.00008 0.00003 0.00011 2.15860 A23 2.15320 0.00002 0.00006 0.00004 0.00010 2.15331 A24 1.97148 -0.00003 -0.00014 -0.00007 -0.00021 1.97127 D1 0.07055 -0.00001 -0.00016 -0.00058 -0.00074 0.06981 D2 -3.06279 -0.00001 -0.00036 -0.00056 -0.00092 -3.06371 D3 -3.07717 -0.00001 -0.00018 -0.00047 -0.00065 -3.07782 D4 0.07267 -0.00001 -0.00038 -0.00045 -0.00083 0.07184 D5 -0.00541 0.00000 0.00011 0.00034 0.00045 -0.00496 D6 3.13579 0.00000 0.00001 0.00026 0.00027 3.13606 D7 -3.14056 0.00000 0.00013 0.00023 0.00036 -3.14020 D8 0.00064 0.00000 0.00003 0.00015 0.00018 0.00082 D9 -0.09907 0.00001 0.00009 0.00036 0.00045 -0.09862 D10 3.03441 0.00001 -0.00009 0.00029 0.00020 3.03461 D11 3.03404 0.00001 0.00030 0.00034 0.00063 3.03468 D12 -0.11566 0.00000 0.00011 0.00027 0.00039 -0.11528 D13 3.12995 -0.00001 0.00011 -0.00036 -0.00025 3.12970 D14 -0.00934 0.00001 0.00014 0.00023 0.00037 -0.00897 D15 -0.00291 -0.00001 -0.00010 -0.00034 -0.00044 -0.00335 D16 3.14098 0.00001 -0.00007 0.00026 0.00019 3.14116 D17 0.06965 0.00000 0.00003 0.00008 0.00011 0.06976 D18 -3.07811 0.00000 0.00010 0.00005 0.00014 -3.07796 D19 -3.06405 0.00000 0.00021 0.00014 0.00035 -3.06370 D20 0.07137 0.00000 0.00027 0.00012 0.00039 0.07176 D21 -0.00356 0.00000 0.00026 0.00008 0.00033 -0.00323 D22 3.14083 0.00000 0.00020 0.00003 0.00023 3.14106 D23 3.12968 0.00000 0.00007 0.00001 0.00007 3.12976 D24 -0.00911 0.00000 0.00001 -0.00004 -0.00003 -0.00914 D25 -0.00448 0.00000 -0.00009 -0.00034 -0.00043 -0.00491 D26 3.13632 0.00000 -0.00001 -0.00026 -0.00026 3.13606 D27 -3.13959 -0.00001 -0.00015 -0.00031 -0.00046 -3.14005 D28 0.00121 0.00000 -0.00007 -0.00023 -0.00030 0.00091 D29 -0.03002 0.00000 0.00002 0.00014 0.00015 -0.02987 D30 3.11195 0.00001 0.00011 0.00021 0.00032 3.11227 D31 3.11233 0.00000 -0.00006 0.00006 0.00000 3.11232 D32 -0.02889 0.00001 0.00003 0.00013 0.00016 -0.02873 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001822 0.001800 NO RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-4.822807D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.876214 -0.775305 -0.010992 2 6 0 -4.409985 -0.809905 -0.152726 3 6 0 -3.699041 0.496682 -0.159867 4 6 0 -4.530500 1.713165 -0.153684 5 6 0 -5.873197 1.662262 -0.062596 6 6 0 -6.564670 0.381507 0.028623 7 1 0 -6.378846 -1.740225 0.054733 8 1 0 -3.999348 2.662549 -0.221104 9 1 0 -6.485529 2.562349 -0.053085 10 1 0 -7.648507 0.404944 0.128314 11 6 0 -2.359153 0.594826 -0.162010 12 6 0 -3.771452 -1.985259 -0.277871 13 1 0 -1.696223 -0.257637 -0.155859 14 1 0 -1.832678 1.537232 -0.167656 15 1 0 -2.701825 -2.076127 -0.395606 16 1 0 -4.276925 -2.939107 -0.273661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473470 0.000000 3 C 2.525906 1.487502 0.000000 4 C 2.832630 2.525947 1.473497 0.000000 5 C 2.438115 2.874148 2.468804 1.346745 0.000000 6 C 1.346757 2.468809 2.874130 2.438113 1.458352 7 H 1.089968 2.187452 3.497308 3.922464 3.441856 8 H 3.922450 3.497319 2.187445 1.089953 2.130025 9 H 3.393076 3.961049 3.470288 2.133863 1.088667 10 H 2.133873 3.470284 3.961029 3.393072 2.183809 11 C 3.777537 2.485814 1.343479 2.442437 3.673937 12 C 2.442383 1.343444 2.485799 3.777554 4.215221 13 H 4.214415 2.769389 2.140162 3.452129 4.598024 14 H 4.660746 3.485942 2.136847 2.703589 4.043818 15 H 3.452074 2.140121 2.769361 4.214418 4.913660 16 H 2.703472 2.136780 3.485907 4.660722 4.874959 6 7 8 9 10 6 C 0.000000 7 H 2.130014 0.000000 8 H 3.441859 5.012237 0.000000 9 H 2.183806 4.305246 2.493866 0.000000 10 H 1.088665 2.493833 4.305257 2.457605 0.000000 11 C 4.215237 4.653749 2.639926 4.572744 5.300718 12 C 3.673906 2.639919 4.653738 5.300705 4.572703 13 H 4.913687 4.916236 3.719695 5.558807 5.995787 14 H 4.875036 5.608817 2.442060 4.765818 5.932415 15 H 4.597990 3.719693 4.916205 5.995765 5.558765 16 H 4.043715 2.441973 5.608775 5.932335 4.765692 11 12 13 14 15 11 C 0.000000 12 C 2.943612 0.000000 13 H 1.079911 2.702987 0.000000 14 H 1.079507 4.022304 1.800087 0.000000 15 H 2.702958 1.079917 2.091798 3.723405 0.000000 16 H 4.022312 1.079513 3.723464 5.101293 1.800151 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689615 1.415191 -0.056118 2 6 0 0.620576 0.743746 0.004502 3 6 0 0.620574 -0.743729 -0.004479 4 6 0 -0.689628 -1.415214 0.056110 5 6 0 -1.847820 -0.728206 0.037796 6 6 0 -1.847822 0.728187 -0.037777 7 1 0 -0.673381 2.503652 -0.111065 8 1 0 -0.673342 -2.503667 0.110915 9 1 0 -2.815010 -1.226361 0.077541 10 1 0 -2.815008 1.226344 -0.077556 11 6 0 1.748728 -1.469934 -0.073983 12 6 0 1.748687 1.469957 0.073959 13 1 0 2.736665 -1.037613 -0.131303 14 1 0 1.760759 -2.549354 -0.080716 15 1 0 2.736624 1.037630 0.131351 16 1 0 1.760615 2.549382 0.080776 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2150840 2.3559329 1.3620227 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6726101482 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\reactant 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000042 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872920201116E-01 A.U. after 8 cycles NFock= 7 Conv=0.72D-08 -V/T= 1.0035 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 0.000003601 -0.000005129 0.000000815 2 6 -0.000005976 0.000064866 0.000006198 3 6 -0.000013194 -0.000011392 0.000004075 4 6 0.000031423 -0.000026658 0.000002576 5 6 -0.000009469 -0.000002564 -0.000005234 6 6 0.000008061 -0.000000584 0.000005353 7 1 -0.000001677 0.000000924 -0.000004226 8 1 -0.000001193 0.000006966 -0.000000045 9 1 -0.000002206 0.000000426 0.000007357 10 1 -0.000002318 0.000001928 -0.000007835 11 6 -0.000024453 -0.000000892 -0.000010149 12 6 0.000008189 -0.000015509 -0.000008292 13 1 0.000001683 -0.000001892 0.000000642 14 1 -0.000000172 0.000001353 -0.000000331 15 1 0.000000360 -0.000006738 0.000004039 16 1 0.000007341 -0.000005103 0.000005058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064866 RMS 0.000012926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033849 RMS 0.000007887 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -5.83D-08 DEPred=-4.82D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 2.37D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00590 0.01655 0.01922 0.02157 0.02158 Eigenvalues --- 0.02161 0.02197 0.02265 0.02343 0.02513 Eigenvalues --- 0.02693 0.03499 0.03739 0.12550 0.15984 Eigenvalues --- 0.15996 0.16005 0.16018 0.16059 0.16070 Eigenvalues --- 0.16632 0.22006 0.22395 0.24130 0.24685 Eigenvalues --- 0.25813 0.33677 0.33723 0.33781 0.33882 Eigenvalues --- 0.37081 0.37230 0.37237 0.37276 0.41695 Eigenvalues --- 0.43488 0.45243 0.46676 0.48607 0.66026 Eigenvalues --- 0.73394 0.92770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.10655 0.01862 -0.14025 -0.00603 0.02111 Iteration 1 RMS(Cart)= 0.00033714 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78445 -0.00001 0.00002 0.00000 0.00002 2.78448 R2 2.54500 0.00000 -0.00004 0.00001 -0.00003 2.54498 R3 2.05974 0.00000 0.00000 0.00000 0.00001 2.05975 R4 2.81097 -0.00003 -0.00002 -0.00005 -0.00006 2.81091 R5 2.53874 0.00003 -0.00003 0.00007 0.00004 2.53878 R6 2.78451 -0.00003 -0.00002 -0.00003 -0.00006 2.78445 R7 2.53881 -0.00002 -0.00002 -0.00001 -0.00002 2.53878 R8 2.54498 0.00001 -0.00002 0.00002 0.00000 2.54498 R9 2.05971 0.00001 0.00000 0.00001 0.00002 2.05973 R10 2.75589 -0.00001 0.00002 0.00000 0.00002 2.75591 R11 2.05728 0.00000 -0.00001 0.00001 0.00000 2.05728 R12 2.05728 0.00000 -0.00001 0.00001 -0.00001 2.05727 R13 2.04074 0.00000 0.00000 0.00001 0.00001 2.04074 R14 2.03997 0.00000 0.00002 0.00000 0.00002 2.03999 R15 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R16 2.03998 0.00000 0.00001 0.00000 0.00001 2.04000 A1 2.13138 -0.00001 0.00000 -0.00001 -0.00001 2.13137 A2 2.03073 0.00000 -0.00006 0.00003 -0.00004 2.03069 A3 2.12106 0.00000 0.00006 -0.00001 0.00005 2.12110 A4 2.04365 0.00001 -0.00001 0.00002 0.00001 2.04367 A5 2.09724 0.00000 -0.00003 0.00000 -0.00003 2.09722 A6 2.14226 -0.00001 0.00004 -0.00002 0.00002 2.14227 A7 2.04368 0.00001 0.00002 0.00002 0.00004 2.04372 A8 2.14223 0.00000 -0.00005 0.00000 -0.00004 2.14219 A9 2.09724 0.00000 0.00003 -0.00002 0.00001 2.09725 A10 2.13136 0.00000 0.00000 -0.00001 -0.00001 2.13135 A11 2.03070 0.00001 -0.00006 0.00004 -0.00002 2.03068 A12 2.12111 0.00000 0.00006 -0.00003 0.00003 2.12114 A13 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A14 2.12953 0.00000 0.00005 0.00000 0.00006 2.12959 A15 2.04751 0.00000 -0.00005 0.00000 -0.00006 2.04745 A16 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A17 2.12953 0.00000 0.00005 0.00000 0.00006 2.12959 A18 2.04751 0.00000 -0.00005 -0.00001 -0.00006 2.04746 A19 2.15863 0.00000 0.00000 0.00001 0.00001 2.15864 A20 2.15337 0.00000 0.00001 -0.00001 0.00000 2.15337 A21 1.97118 0.00000 -0.00002 0.00001 -0.00001 1.97117 A22 2.15860 0.00000 0.00005 0.00001 0.00006 2.15866 A23 2.15331 0.00001 0.00004 0.00003 0.00007 2.15338 A24 1.97127 -0.00001 -0.00008 -0.00005 -0.00013 1.97114 D1 0.06981 0.00000 -0.00009 -0.00033 -0.00042 0.06939 D2 -3.06371 0.00000 -0.00015 -0.00037 -0.00053 -3.06424 D3 -3.07782 0.00000 -0.00010 -0.00034 -0.00045 -3.07827 D4 0.07184 0.00000 -0.00017 -0.00039 -0.00055 0.07129 D5 -0.00496 0.00000 0.00002 0.00010 0.00012 -0.00484 D6 3.13606 0.00000 -0.00004 0.00003 -0.00001 3.13606 D7 -3.14020 0.00000 0.00004 0.00011 0.00015 -3.14005 D8 0.00082 0.00000 -0.00002 0.00004 0.00002 0.00084 D9 -0.09862 0.00001 0.00008 0.00031 0.00039 -0.09823 D10 3.03461 0.00001 0.00001 0.00031 0.00032 3.03493 D11 3.03468 0.00000 0.00015 0.00036 0.00050 3.03518 D12 -0.11528 0.00001 0.00007 0.00036 0.00043 -0.11485 D13 3.12970 0.00000 0.00002 0.00013 0.00015 3.12985 D14 -0.00897 -0.00001 -0.00001 -0.00009 -0.00010 -0.00907 D15 -0.00335 0.00000 -0.00004 0.00008 0.00004 -0.00331 D16 3.14116 -0.00001 -0.00008 -0.00013 -0.00021 3.14095 D17 0.06976 0.00000 -0.00001 -0.00009 -0.00010 0.06967 D18 -3.07796 0.00000 0.00004 -0.00009 -0.00005 -3.07802 D19 -3.06370 0.00000 0.00007 -0.00009 -0.00002 -3.06372 D20 0.07176 0.00000 0.00011 -0.00009 0.00002 0.07178 D21 -0.00323 0.00000 0.00016 -0.00008 0.00008 -0.00314 D22 3.14106 0.00000 0.00013 -0.00008 0.00006 3.14112 D23 3.12976 0.00000 0.00008 -0.00008 0.00001 3.12977 D24 -0.00914 0.00000 0.00005 -0.00007 -0.00002 -0.00916 D25 -0.00491 0.00000 -0.00006 -0.00015 -0.00021 -0.00512 D26 3.13606 0.00000 -0.00002 -0.00014 -0.00017 3.13589 D27 -3.14005 0.00000 -0.00011 -0.00015 -0.00026 -3.14031 D28 0.00091 0.00000 -0.00007 -0.00014 -0.00021 0.00070 D29 -0.02987 0.00000 0.00006 0.00015 0.00021 -0.02966 D30 3.11227 0.00001 0.00011 0.00022 0.00033 3.11260 D31 3.11232 0.00000 0.00002 0.00014 0.00017 3.11249 D32 -0.02873 0.00001 0.00008 0.00021 0.00029 -0.02844 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001329 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-1.808174D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4735 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3468 -DE/DX = 0.0 ! ! R3 R(1,7) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4875 -DE/DX = 0.0 ! ! R5 R(2,12) 1.3434 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4735 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3435 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3467 -DE/DX = 0.0 ! ! R9 R(4,8) 1.09 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4584 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0799 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0799 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1192 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.3523 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.5275 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.0927 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.1632 -DE/DX = 0.0 ! ! A6 A(3,2,12) 122.7424 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.0941 -DE/DX = 0.0 ! ! A8 A(2,3,11) 122.741 -DE/DX = 0.0 ! ! A9 A(4,3,11) 120.1632 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1177 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.3505 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.5308 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6736 -DE/DX = 0.0 ! ! A14 A(4,5,9) 122.0129 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.3135 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6729 -DE/DX = 0.0 ! ! A17 A(1,6,10) 122.0131 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.314 -DE/DX = 0.0 ! ! A19 A(3,11,13) 123.6803 -DE/DX = 0.0 ! ! A20 A(3,11,14) 123.3792 -DE/DX = 0.0 ! ! A21 A(13,11,14) 112.9403 -DE/DX = 0.0 ! ! A22 A(2,12,15) 123.679 -DE/DX = 0.0 ! ! A23 A(2,12,16) 123.3753 -DE/DX = 0.0 ! ! A24 A(15,12,16) 112.9456 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 3.9998 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -175.5378 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.3462 -DE/DX = 0.0 ! ! D4 D(7,1,2,12) 4.1162 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2842 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.6833 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9204 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0471 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -5.6505 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 173.8705 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 173.8742 -DE/DX = 0.0 ! ! D12 D(12,2,3,11) -6.6048 -DE/DX = 0.0 ! ! D13 D(1,2,12,15) 179.3186 -DE/DX = 0.0 ! ! D14 D(1,2,12,16) -0.5141 -DE/DX = 0.0 ! ! D15 D(3,2,12,15) -0.1919 -DE/DX = 0.0 ! ! D16 D(3,2,12,16) 179.9753 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 3.997 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -176.3544 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) -175.537 -DE/DX = 0.0 ! ! D20 D(11,3,4,8) 4.1116 -DE/DX = 0.0 ! ! D21 D(2,3,11,13) -0.1848 -DE/DX = 0.0 ! ! D22 D(2,3,11,14) 179.9696 -DE/DX = 0.0 ! ! D23 D(4,3,11,13) 179.322 -DE/DX = 0.0 ! ! D24 D(4,3,11,14) -0.5236 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.2813 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) 179.6828 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) -179.9118 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) 0.0522 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -1.7114 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 178.3197 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 178.323 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -1.646 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.876214 -0.775305 -0.010992 2 6 0 -4.409985 -0.809905 -0.152726 3 6 0 -3.699041 0.496682 -0.159867 4 6 0 -4.530500 1.713165 -0.153684 5 6 0 -5.873197 1.662262 -0.062596 6 6 0 -6.564670 0.381507 0.028623 7 1 0 -6.378846 -1.740225 0.054733 8 1 0 -3.999348 2.662549 -0.221104 9 1 0 -6.485529 2.562349 -0.053085 10 1 0 -7.648507 0.404944 0.128314 11 6 0 -2.359153 0.594826 -0.162010 12 6 0 -3.771452 -1.985259 -0.277871 13 1 0 -1.696223 -0.257637 -0.155859 14 1 0 -1.832678 1.537232 -0.167656 15 1 0 -2.701825 -2.076127 -0.395606 16 1 0 -4.276925 -2.939107 -0.273661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473470 0.000000 3 C 2.525906 1.487502 0.000000 4 C 2.832630 2.525947 1.473497 0.000000 5 C 2.438115 2.874148 2.468804 1.346745 0.000000 6 C 1.346757 2.468809 2.874130 2.438113 1.458352 7 H 1.089968 2.187452 3.497308 3.922464 3.441856 8 H 3.922450 3.497319 2.187445 1.089953 2.130025 9 H 3.393076 3.961049 3.470288 2.133863 1.088667 10 H 2.133873 3.470284 3.961029 3.393072 2.183809 11 C 3.777537 2.485814 1.343479 2.442437 3.673937 12 C 2.442383 1.343444 2.485799 3.777554 4.215221 13 H 4.214415 2.769389 2.140162 3.452129 4.598024 14 H 4.660746 3.485942 2.136847 2.703589 4.043818 15 H 3.452074 2.140121 2.769361 4.214418 4.913660 16 H 2.703472 2.136780 3.485907 4.660722 4.874959 6 7 8 9 10 6 C 0.000000 7 H 2.130014 0.000000 8 H 3.441859 5.012237 0.000000 9 H 2.183806 4.305246 2.493866 0.000000 10 H 1.088665 2.493833 4.305257 2.457605 0.000000 11 C 4.215237 4.653749 2.639926 4.572744 5.300718 12 C 3.673906 2.639919 4.653738 5.300705 4.572703 13 H 4.913687 4.916236 3.719695 5.558807 5.995787 14 H 4.875036 5.608817 2.442060 4.765818 5.932415 15 H 4.597990 3.719693 4.916205 5.995765 5.558765 16 H 4.043715 2.441973 5.608775 5.932335 4.765692 11 12 13 14 15 11 C 0.000000 12 C 2.943612 0.000000 13 H 1.079911 2.702987 0.000000 14 H 1.079507 4.022304 1.800087 0.000000 15 H 2.702958 1.079917 2.091798 3.723405 0.000000 16 H 4.022312 1.079513 3.723464 5.101293 1.800151 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689615 1.415191 -0.056118 2 6 0 0.620576 0.743746 0.004502 3 6 0 0.620574 -0.743729 -0.004479 4 6 0 -0.689628 -1.415214 0.056110 5 6 0 -1.847820 -0.728206 0.037796 6 6 0 -1.847822 0.728187 -0.037777 7 1 0 -0.673381 2.503652 -0.111065 8 1 0 -0.673342 -2.503667 0.110915 9 1 0 -2.815010 -1.226361 0.077541 10 1 0 -2.815008 1.226344 -0.077556 11 6 0 1.748728 -1.469934 -0.073983 12 6 0 1.748687 1.469957 0.073959 13 1 0 2.736665 -1.037613 -0.131303 14 1 0 1.760759 -2.549354 -0.080716 15 1 0 2.736624 1.037630 0.131351 16 1 0 1.760615 2.549382 0.080776 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2150840 2.3559329 1.3620227 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08639 -1.00926 -0.98682 -0.89970 -0.83280 Alpha occ. eigenvalues -- -0.76398 -0.71676 -0.62551 -0.60205 -0.58952 Alpha occ. eigenvalues -- -0.52472 -0.52038 -0.50396 -0.48908 -0.48374 Alpha occ. eigenvalues -- -0.44512 -0.42344 -0.39619 -0.39466 -0.31586 Alpha virt. eigenvalues -- -0.02488 0.04203 0.04228 0.09800 0.14374 Alpha virt. eigenvalues -- 0.14658 0.15760 0.17100 0.19255 0.20047 Alpha virt. eigenvalues -- 0.20147 0.21486 0.21792 0.22072 0.22224 Alpha virt. eigenvalues -- 0.22530 0.22714 0.23029 0.23129 0.24273 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08639 -1.00926 -0.98682 -0.89970 -0.83280 1 1 C 1S 0.35018 0.13701 0.37802 0.28319 -0.21168 2 1PX 0.00338 -0.17983 0.03887 -0.19242 -0.15734 3 1PY -0.11791 -0.05523 -0.00094 -0.01413 0.01184 4 1PZ 0.00624 -0.00054 0.00366 -0.00485 -0.00104 5 2 C 1S 0.39201 -0.30121 0.30422 -0.14455 -0.16566 6 1PX -0.05137 -0.18251 -0.00281 -0.16513 0.24518 7 1PY -0.04437 0.01647 0.20399 -0.09588 0.06987 8 1PZ -0.00063 -0.00569 0.00208 -0.01301 0.01036 9 3 C 1S 0.39197 -0.30102 -0.30444 0.14459 -0.16567 10 1PX -0.05138 -0.18250 0.00270 0.16512 0.24517 11 1PY 0.04440 -0.01660 0.20396 -0.09586 -0.06986 12 1PZ 0.00063 0.00569 0.00209 -0.01301 -0.01036 13 4 C 1S 0.35015 0.13722 -0.37798 -0.28319 -0.21168 14 1PX 0.00336 -0.17980 -0.03897 0.19243 -0.15733 15 1PY 0.11791 0.05523 -0.00092 -0.01413 -0.01183 16 1PZ -0.00624 0.00054 0.00367 -0.00485 0.00105 17 5 C 1S 0.33434 0.36961 -0.17342 -0.28893 0.28448 18 1PX 0.11567 0.02831 -0.08439 -0.07223 -0.19090 19 1PY 0.04663 0.06045 0.11960 0.18941 0.12393 20 1PZ -0.00363 -0.00338 -0.00356 -0.00918 -0.00508 21 6 C 1S 0.33434 0.36953 0.17360 0.28893 0.28448 22 1PX 0.11568 0.02826 0.08439 0.07224 -0.19090 23 1PY -0.04663 -0.06051 0.11957 0.18941 -0.12392 24 1PZ 0.00362 0.00338 -0.00356 -0.00919 0.00508 25 7 H 1S 0.10966 0.03184 0.17470 0.11662 -0.08750 26 8 H 1S 0.10965 0.03193 -0.17469 -0.11662 -0.08751 27 9 H 1S 0.09871 0.14320 -0.06981 -0.14205 0.19353 28 10 H 1S 0.09871 0.14317 0.06989 0.14205 0.19354 29 11 C 1S 0.18926 -0.33443 -0.30723 0.34901 0.29576 30 1PX -0.08798 0.06594 0.11050 -0.03675 0.10924 31 1PY 0.06198 -0.08574 -0.00861 0.00947 -0.00979 32 1PZ 0.00512 -0.00584 -0.00601 0.00092 -0.00450 33 12 C 1S 0.18931 -0.33463 0.30701 -0.34899 0.29575 34 1PX -0.08800 0.06601 -0.11046 0.03675 0.10923 35 1PY -0.06199 0.08576 -0.00856 0.00947 0.00979 36 1PZ -0.00512 0.00583 -0.00600 0.00091 0.00451 37 13 H 1S 0.06810 -0.14935 -0.09109 0.13877 0.19948 38 14 H 1S 0.06298 -0.11396 -0.13965 0.15522 0.14344 39 15 H 1S 0.06811 -0.14941 0.09098 -0.13876 0.19948 40 16 H 1S 0.06299 -0.11404 0.13957 -0.15521 0.14342 6 7 8 9 10 O O O O O Eigenvalues -- -0.76398 -0.71676 -0.62551 -0.60205 -0.58952 1 1 C 1S 0.27470 0.14256 -0.00914 -0.07146 -0.17377 2 1PX -0.03775 0.28540 -0.06546 0.28436 -0.02474 3 1PY 0.20842 0.01841 -0.28366 -0.09718 -0.21917 4 1PZ -0.00781 0.00281 0.01159 0.01580 0.01880 5 2 C 1S -0.22554 0.19681 -0.09979 0.02594 0.21243 6 1PX -0.03459 -0.16322 -0.13725 -0.16970 0.14762 7 1PY 0.30879 0.11186 -0.08345 0.25990 0.08046 8 1PZ -0.00053 -0.01626 -0.00005 -0.00087 0.02332 9 3 C 1S -0.22556 -0.19681 -0.09978 0.02596 -0.21243 10 1PX -0.03458 0.16319 -0.13728 -0.16969 -0.14764 11 1PY -0.30878 0.11188 0.08345 -0.25991 0.08046 12 1PZ 0.00053 -0.01626 0.00008 0.00087 0.02332 13 4 C 1S 0.27470 -0.14258 -0.00913 -0.07145 0.17377 14 1PX -0.03776 -0.28539 -0.06545 0.28437 0.02476 15 1PY -0.20842 0.01843 0.28367 0.09719 -0.21917 16 1PZ 0.00780 0.00282 -0.01156 -0.01578 0.01877 17 5 C 1S -0.09102 0.23938 -0.02929 0.02950 -0.18571 18 1PX 0.10718 -0.08573 0.35339 -0.11438 0.14349 19 1PY -0.20428 -0.14427 0.14093 0.30497 0.08086 20 1PZ 0.00846 0.00936 -0.00952 -0.01682 -0.00239 21 6 C 1S -0.09103 -0.23938 -0.02928 0.02950 0.18571 22 1PX 0.10718 0.08573 0.35338 -0.11439 -0.14351 23 1PY 0.20428 -0.14428 -0.14092 -0.30497 0.08085 24 1PZ -0.00846 0.00937 0.00954 0.01683 -0.00239 25 7 H 1S 0.25026 0.07880 -0.18737 -0.08899 -0.24433 26 8 H 1S 0.25026 -0.07884 -0.18737 -0.08898 0.24434 27 9 H 1S -0.04306 0.19651 -0.26446 -0.00870 -0.20745 28 10 H 1S -0.04306 -0.19652 -0.26445 -0.00869 0.20746 29 11 C 1S 0.17182 0.25570 0.08948 0.03224 0.03344 30 1PX 0.05831 0.21550 0.25809 -0.18726 0.26416 31 1PY -0.17943 -0.06699 -0.09623 -0.28964 -0.24894 32 1PZ -0.00409 -0.01664 -0.01863 0.00502 -0.01049 33 12 C 1S 0.17180 -0.25571 0.08950 0.03224 -0.03346 34 1PX 0.05829 -0.21549 0.25809 -0.18727 -0.26414 35 1PY 0.17944 -0.06698 0.09622 0.28968 -0.24894 36 1PZ 0.00409 -0.01665 0.01865 -0.00501 -0.01049 37 13 H 1S 0.07735 0.21254 0.18214 -0.18065 0.11105 38 14 H 1S 0.18716 0.16607 0.10550 0.19849 0.19286 39 15 H 1S 0.07733 -0.21254 0.18215 -0.18066 -0.11105 40 16 H 1S 0.18715 -0.16606 0.10550 0.19852 -0.19286 11 12 13 14 15 O O O O O Eigenvalues -- -0.52472 -0.52038 -0.50396 -0.48908 -0.48374 1 1 C 1S -0.06618 0.02583 -0.07041 -0.00688 0.07012 2 1PX 0.03357 0.20808 0.10534 -0.01126 0.19853 3 1PY 0.45306 0.05459 -0.11017 0.02605 0.16556 4 1PZ -0.03250 -0.00703 -0.03583 0.36045 -0.00603 5 2 C 1S -0.04391 0.05535 -0.00823 -0.01353 -0.06544 6 1PX 0.17429 -0.31437 -0.14823 -0.01980 -0.01600 7 1PY 0.01962 -0.23733 0.04279 0.00236 0.17527 8 1PZ -0.00445 -0.01665 -0.07047 0.40463 -0.00615 9 3 C 1S 0.04389 0.05539 0.00822 0.01360 -0.06543 10 1PX -0.17407 -0.31449 0.14825 0.01983 -0.01599 11 1PY 0.01945 0.23734 0.04283 0.00249 -0.17526 12 1PZ -0.00444 0.01667 -0.07048 0.40460 0.00651 13 4 C 1S 0.06615 0.02587 0.07040 0.00683 0.07013 14 1PX -0.03373 0.20805 -0.10537 0.01107 0.19854 15 1PY 0.45312 -0.05427 -0.11015 0.02618 -0.16550 16 1PZ -0.03245 0.00701 -0.03585 0.36043 0.00635 17 5 C 1S 0.02941 -0.05110 -0.06390 0.00017 0.01602 18 1PX 0.30975 -0.27971 0.13562 0.00931 -0.01238 19 1PY 0.02522 -0.07284 0.01400 0.01857 0.39527 20 1PZ -0.01837 0.00914 -0.04354 0.35330 -0.02009 21 6 C 1S -0.02938 -0.05113 0.06391 -0.00018 0.01601 22 1PX -0.30955 -0.27994 -0.13560 -0.00931 -0.01241 23 1PY 0.02521 0.07285 0.01403 0.01896 -0.39525 24 1PZ -0.01839 -0.00916 -0.04354 0.35328 0.02043 25 7 H 1S 0.29544 0.06052 -0.10674 0.00400 0.16500 26 8 H 1S -0.29550 0.06031 0.10672 -0.00416 0.16497 27 9 H 1S -0.19334 0.18387 -0.13410 -0.00281 -0.12288 28 10 H 1S 0.19322 0.18402 0.13409 0.00294 -0.12287 29 11 C 1S 0.02282 -0.02308 0.03788 0.00964 -0.02844 30 1PX 0.14616 0.33666 0.16904 0.05804 0.13791 31 1PY -0.02877 -0.12049 0.45153 0.06931 0.29290 32 1PZ -0.01780 -0.02153 -0.04812 0.25803 -0.00073 33 12 C 1S -0.02281 -0.02307 -0.03787 -0.00963 -0.02845 34 1PX -0.14642 0.33657 -0.16905 -0.05818 0.13784 35 1PY -0.02884 0.12050 0.45152 0.06955 -0.29280 36 1PZ -0.01783 0.02153 -0.04812 0.25806 0.00095 37 13 H 1S 0.09678 0.18690 0.24271 0.05010 0.18437 38 14 H 1S 0.02543 0.08338 -0.30437 -0.04744 -0.23241 39 15 H 1S -0.09693 0.18685 -0.24270 -0.05026 0.18430 40 16 H 1S -0.02548 0.08338 0.30437 0.04763 -0.23235 16 17 18 19 20 O O O O O Eigenvalues -- -0.44512 -0.42344 -0.39619 -0.39466 -0.31586 1 1 C 1S 0.02297 -0.02997 -0.00459 -0.00326 0.00136 2 1PX 0.34128 -0.11470 -0.01293 -0.01888 -0.00472 3 1PY -0.04816 0.28708 0.01340 0.04967 0.01420 4 1PZ 0.03556 -0.05256 0.22322 0.42638 0.36653 5 2 C 1S 0.06361 0.02311 -0.00033 0.00303 0.00227 6 1PX -0.29230 0.12339 0.02668 -0.00748 0.00866 7 1PY 0.01306 -0.37017 0.00212 -0.03592 -0.00314 8 1PZ 0.00378 -0.02762 -0.36068 0.34747 -0.23229 9 3 C 1S -0.06362 0.02310 0.00032 0.00303 0.00228 10 1PX 0.29229 0.12343 -0.02664 -0.00762 0.00867 11 1PY 0.01299 0.37018 0.00202 0.03594 0.00314 12 1PZ 0.00376 0.02768 -0.35912 -0.34909 0.23231 13 4 C 1S -0.02296 -0.02997 0.00461 -0.00325 0.00135 14 1PX -0.34126 -0.11475 0.01300 -0.01881 -0.00472 15 1PY -0.04813 -0.28709 0.01358 -0.04955 -0.01416 16 1PZ 0.03554 0.05253 0.22512 -0.42540 -0.36652 17 5 C 1S -0.02584 0.02002 -0.00193 -0.00076 0.00043 18 1PX 0.29290 0.06155 0.00064 -0.00187 -0.00247 19 1PY -0.00666 0.27975 0.02469 0.00882 -0.01883 20 1PZ 0.02714 0.00440 0.44349 -0.26034 -0.32238 21 6 C 1S 0.02584 0.02002 0.00194 -0.00076 0.00043 22 1PX -0.29290 0.06150 -0.00063 -0.00187 -0.00247 23 1PY -0.00663 -0.27975 0.02472 -0.00870 0.01884 24 1PZ 0.02714 -0.00441 0.44233 0.26229 0.32238 25 7 H 1S -0.02502 0.23966 -0.00154 0.02377 -0.00337 26 8 H 1S 0.02498 0.23965 0.00145 0.02376 -0.00337 27 9 H 1S -0.23265 -0.14865 0.00269 -0.01181 -0.00080 28 10 H 1S 0.23266 -0.14862 -0.00265 -0.01182 -0.00081 29 11 C 1S 0.03739 -0.02465 -0.00399 -0.00235 -0.00420 30 1PX -0.30170 -0.02234 -0.01960 -0.01824 0.03123 31 1PY -0.06784 -0.20398 -0.00695 -0.00743 -0.00734 32 1PZ 0.03530 0.02708 -0.34830 -0.35232 0.45391 33 12 C 1S -0.03738 -0.02465 0.00402 -0.00236 -0.00418 34 1PX 0.30170 -0.02231 0.01969 -0.01816 0.03124 35 1PY -0.06786 0.20397 -0.00695 0.00739 0.00735 36 1PZ 0.03532 -0.02702 -0.34988 0.35074 -0.45390 37 13 H 1S -0.20969 -0.11643 -0.00256 -0.00465 0.00045 38 14 H 1S 0.07428 0.16797 0.00518 0.00858 0.00220 39 15 H 1S 0.20971 -0.11640 0.00257 -0.00464 0.00044 40 16 H 1S -0.07431 0.16797 -0.00520 0.00855 0.00219 21 22 23 24 25 V V V V V Eigenvalues -- -0.02488 0.04203 0.04228 0.09800 0.14374 1 1 C 1S -0.00343 -0.00485 -0.00408 -0.00425 -0.06763 2 1PX 0.00283 -0.01434 -0.00827 -0.00952 -0.08203 3 1PY -0.01631 0.02568 0.01540 -0.01577 0.18270 4 1PZ -0.36702 0.42588 0.24513 -0.34495 -0.01935 5 2 C 1S 0.00263 -0.00070 0.00095 -0.00170 -0.11576 6 1PX 0.01288 0.01601 -0.02167 -0.03625 -0.11775 7 1PY -0.00152 0.01019 -0.00421 -0.00149 0.49680 8 1PZ -0.24597 -0.37195 0.35684 0.44202 0.00388 9 3 C 1S -0.00263 0.00070 0.00094 -0.00173 0.11571 10 1PX -0.01288 -0.01625 -0.02149 -0.03625 0.11791 11 1PY -0.00153 0.01025 0.00411 0.00147 0.49685 12 1PZ -0.24599 -0.37593 -0.35266 -0.44200 0.00385 13 4 C 1S 0.00343 0.00482 -0.00414 -0.00424 0.06770 14 1PX -0.00283 0.01425 -0.00843 -0.00951 0.08219 15 1PY -0.01628 0.02546 -0.01566 0.01573 0.18275 16 1PZ -0.36702 0.42314 -0.24987 0.34494 -0.01930 17 5 C 1S -0.00108 -0.00123 -0.00237 -0.00459 0.08075 18 1PX 0.00329 -0.00603 0.00396 -0.01202 -0.02006 19 1PY 0.01870 -0.00999 0.02578 -0.01387 0.29203 20 1PZ 0.33196 -0.25144 0.46470 -0.33437 -0.01148 21 6 C 1S 0.00109 0.00121 -0.00239 -0.00458 -0.08074 22 1PX -0.00329 0.00608 0.00389 -0.01203 0.02012 23 1PY 0.01872 -0.01029 -0.02567 0.01386 0.29204 24 1PZ 0.33197 -0.25660 -0.46186 0.33438 -0.01146 25 7 H 1S -0.00106 -0.00358 0.00556 0.00604 -0.19841 26 8 H 1S 0.00107 0.00363 0.00553 0.00601 0.19840 27 9 H 1S -0.00018 0.00370 0.00152 -0.00402 0.07624 28 10 H 1S 0.00018 -0.00369 0.00156 -0.00402 -0.07617 29 11 C 1S -0.00285 -0.00009 0.00109 0.00915 0.01495 30 1PX 0.03144 0.02139 0.01593 0.00459 -0.01452 31 1PY -0.00390 -0.00230 -0.00026 0.00457 0.10414 32 1PZ 0.43904 0.33868 0.30871 0.26761 -0.00273 33 12 C 1S 0.00283 0.00008 0.00110 0.00916 -0.01497 34 1PX -0.03144 -0.02121 0.01618 0.00460 0.01457 35 1PY -0.00390 -0.00231 0.00029 -0.00456 0.10415 36 1PZ 0.43903 0.33520 -0.31248 -0.26763 -0.00274 37 13 H 1S 0.00068 -0.00319 0.00085 0.00114 -0.09212 38 14 H 1S -0.00075 0.00277 -0.00079 -0.00203 0.15334 39 15 H 1S -0.00067 0.00320 0.00081 0.00113 0.09206 40 16 H 1S 0.00076 -0.00276 -0.00077 -0.00204 -0.15333 26 27 28 29 30 V V V V V Eigenvalues -- 0.14658 0.15760 0.17100 0.19255 0.20047 1 1 C 1S 0.17170 -0.11802 0.15494 -0.27811 0.21042 2 1PX 0.39265 -0.16387 0.36034 0.15815 -0.21148 3 1PY -0.15148 0.12299 -0.02804 0.28416 -0.10604 4 1PZ 0.00584 -0.00674 0.01018 -0.01747 0.00339 5 2 C 1S -0.15737 0.38177 -0.19723 0.19033 -0.22535 6 1PX 0.39968 -0.17061 0.25988 0.01345 -0.23159 7 1PY -0.11780 -0.27592 -0.14045 0.12259 -0.07169 8 1PZ 0.03980 -0.00628 0.00772 0.01075 -0.01216 9 3 C 1S -0.15760 -0.38175 0.19725 0.19031 0.22574 10 1PX 0.39973 0.17044 -0.25982 0.01355 0.23200 11 1PY 0.11751 -0.27594 -0.14047 -0.12263 -0.07196 12 1PZ -0.03980 -0.00626 0.00769 -0.01076 -0.01222 13 4 C 1S 0.17173 0.11796 -0.15494 -0.27808 -0.21008 14 1PX 0.39272 0.16372 -0.36029 0.15818 0.21136 15 1PY 0.15148 0.12296 -0.02807 -0.28413 -0.10618 16 1PZ -0.00583 -0.00674 0.01019 0.01745 0.00342 17 5 C 1S -0.01025 0.18163 0.15349 0.17638 0.34072 18 1PX 0.12778 0.03525 -0.12021 0.35847 0.15391 19 1PY -0.01647 0.36511 0.37374 -0.11166 -0.03307 20 1PZ -0.00766 -0.02012 -0.01911 -0.00383 -0.00018 21 6 C 1S -0.01027 -0.18163 -0.15347 0.17642 -0.34051 22 1PX 0.12775 -0.03531 0.12026 0.35845 -0.15439 23 1PY 0.01645 0.36510 0.37375 0.11164 -0.03296 24 1PZ 0.00766 -0.02013 -0.01910 0.00383 -0.00018 25 7 H 1S 0.00628 -0.03563 -0.13273 -0.06721 -0.06689 26 8 H 1S 0.00620 0.03565 0.13271 -0.06721 0.06649 27 9 H 1S 0.16774 0.07609 -0.07809 0.13174 -0.15855 28 10 H 1S 0.16773 -0.07616 0.07812 0.13170 0.15794 29 11 C 1S -0.05335 0.06404 -0.03841 -0.12323 -0.16842 30 1PX 0.15081 -0.03527 -0.01827 0.07701 0.26123 31 1PY -0.01284 -0.01945 -0.05285 -0.17194 -0.14101 32 1PZ 0.00002 -0.00031 0.00356 -0.00189 -0.01698 33 12 C 1S -0.05337 -0.06400 0.03839 -0.12320 0.16815 34 1PX 0.15082 0.03517 0.01832 0.07695 -0.26072 35 1PY 0.01281 -0.01947 -0.05282 0.17192 -0.14074 36 1PZ -0.00002 -0.00032 0.00356 0.00188 -0.01695 37 13 H 1S -0.13957 -0.01093 0.10528 0.11092 -0.05414 38 14 H 1S 0.05624 -0.11066 -0.03976 -0.09008 -0.00879 39 15 H 1S -0.13960 0.01100 -0.10530 0.11094 0.05402 40 16 H 1S 0.05633 0.11064 0.03976 -0.09008 0.00874 31 32 33 34 35 V V V V V Eigenvalues -- 0.20147 0.21486 0.21792 0.22072 0.22224 1 1 C 1S -0.17927 -0.12883 -0.10467 0.24030 0.24815 2 1PX 0.03919 0.18391 -0.09904 0.02751 -0.07264 3 1PY -0.10665 0.07690 -0.31683 0.09928 0.15691 4 1PZ 0.01008 -0.00017 0.01271 -0.00404 -0.00935 5 2 C 1S -0.19170 -0.19742 0.12824 -0.11735 0.00918 6 1PX -0.19756 -0.23327 0.15562 0.06101 0.04617 7 1PY -0.12626 -0.12615 0.10357 -0.13441 0.04857 8 1PZ -0.02067 -0.00899 0.00745 0.00404 0.00187 9 3 C 1S -0.19126 0.19738 0.12825 -0.11732 -0.00897 10 1PX -0.19720 0.23325 0.15563 0.06099 -0.04624 11 1PY 0.12618 -0.12615 -0.10355 0.13445 0.04836 12 1PZ 0.02065 -0.00901 -0.00746 -0.00403 0.00187 13 4 C 1S -0.17969 0.12882 -0.10454 0.23995 -0.24852 14 1PX 0.03959 -0.18393 -0.09909 0.02758 0.07254 15 1PY 0.10640 0.07696 0.31671 -0.09896 0.15713 16 1PZ -0.01005 -0.00017 -0.01266 0.00400 -0.00933 17 5 C 1S -0.12910 -0.30588 -0.08685 -0.07844 -0.08882 18 1PX 0.24324 0.04386 -0.06909 -0.02635 0.26025 19 1PY 0.06918 0.11254 0.03244 0.07297 -0.10010 20 1PZ -0.00682 -0.00668 -0.00146 -0.00296 0.00248 21 6 C 1S -0.12980 0.30585 -0.08683 -0.07828 0.08888 22 1PX 0.24295 -0.04387 -0.06907 -0.02664 -0.26022 23 1PY -0.06924 0.11253 -0.03233 -0.07315 -0.10002 24 1PZ 0.00682 -0.00669 0.00145 0.00297 0.00248 25 7 H 1S 0.24073 0.02313 0.36324 -0.25751 -0.30967 26 8 H 1S 0.24084 -0.02307 0.36304 -0.25699 0.31013 27 9 H 1S 0.33496 0.30876 0.01568 0.06556 0.21773 28 10 H 1S 0.33530 -0.30875 0.01563 0.06529 -0.21778 29 11 C 1S 0.10921 -0.09391 -0.07763 -0.01887 0.01403 30 1PX -0.25965 0.27754 0.04926 -0.30280 -0.18254 31 1PY 0.15135 -0.15835 -0.30618 -0.24156 -0.19513 32 1PZ 0.01228 -0.01940 -0.00541 0.01678 0.01049 33 12 C 1S 0.10948 0.09382 -0.07759 -0.01891 -0.01392 34 1PX -0.26009 -0.27758 0.04926 -0.30263 0.18304 35 1PY -0.15162 -0.15850 0.30624 0.24120 -0.19535 36 1PZ -0.01231 -0.01940 0.00542 -0.01677 0.01052 37 13 H 1S 0.07999 -0.11868 0.13931 0.34411 0.24169 38 14 H 1S 0.05315 -0.06933 -0.24524 -0.21153 -0.21036 39 15 H 1S 0.08010 0.11872 0.13930 0.34382 -0.24222 40 16 H 1S 0.05319 0.06954 -0.24533 -0.21115 0.21051 36 37 38 39 40 V V V V V Eigenvalues -- 0.22530 0.22714 0.23029 0.23129 0.24273 1 1 C 1S 0.11086 -0.02014 -0.19986 -0.08168 -0.10532 2 1PX -0.19866 0.04984 -0.01983 0.17065 0.01035 3 1PY 0.09106 0.33544 -0.13751 0.01022 0.08554 4 1PZ -0.00732 -0.01591 0.00530 0.00516 -0.00286 5 2 C 1S 0.10012 0.03324 -0.08519 -0.14461 -0.00829 6 1PX -0.03181 -0.10735 -0.09710 -0.10487 -0.20811 7 1PY 0.06139 -0.05350 0.23253 -0.14230 -0.06831 8 1PZ -0.00345 -0.00267 -0.00364 -0.00912 -0.00832 9 3 C 1S 0.10015 -0.03306 0.08525 -0.14451 0.00824 10 1PX -0.03186 0.10736 0.09711 -0.10474 0.20808 11 1PY -0.06147 -0.05364 0.23249 0.14226 -0.06827 12 1PZ 0.00344 -0.00268 -0.00364 0.00912 -0.00832 13 4 C 1S 0.11087 0.02016 0.19992 -0.08162 0.10532 14 1PX -0.19865 -0.05011 0.01977 0.17060 -0.01033 15 1PY -0.09136 0.33548 -0.13758 -0.01019 0.08553 16 1PZ 0.00733 -0.01588 0.00529 -0.00515 -0.00286 17 5 C 1S -0.24895 -0.05371 0.06170 0.18372 -0.04229 18 1PX 0.08859 -0.34971 -0.11726 -0.01768 -0.11804 19 1PY 0.19820 -0.18087 0.07286 -0.14131 -0.00921 20 1PZ -0.01151 0.01317 -0.00225 0.00869 0.00141 21 6 C 1S -0.24895 0.05342 -0.06178 0.18374 0.04230 22 1PX 0.08826 0.34978 0.11729 -0.01760 0.11804 23 1PY -0.19800 -0.18109 0.07279 0.14132 -0.00920 24 1PZ 0.01150 0.01319 -0.00225 -0.00870 0.00141 25 7 H 1S -0.14377 -0.27407 0.23667 0.05835 0.01385 26 8 H 1S -0.14404 0.27410 -0.23678 0.05833 -0.01385 27 9 H 1S 0.30603 -0.29320 -0.09623 -0.18270 -0.05448 28 10 H 1S 0.30570 0.29353 0.09633 -0.18266 0.05448 29 11 C 1S 0.20104 0.07012 0.08159 0.38383 -0.39904 30 1PX 0.21387 0.08725 -0.11220 -0.02194 -0.15332 31 1PY -0.07828 -0.09462 -0.33638 -0.10246 -0.00192 32 1PZ -0.01321 -0.00732 0.00491 0.00009 0.00944 33 12 C 1S 0.20121 -0.06999 -0.08158 0.38388 0.39901 34 1PX 0.21385 -0.08694 0.11231 -0.02208 0.15323 35 1PY 0.07850 -0.09455 -0.33638 0.10236 -0.00197 36 1PZ 0.01323 -0.00732 0.00490 -0.00007 0.00947 37 13 H 1S -0.26120 -0.09341 0.16946 -0.18666 0.40928 38 14 H 1S -0.20203 -0.13905 -0.34726 -0.35757 0.25324 39 15 H 1S -0.26123 0.09312 -0.16954 -0.18662 -0.40922 40 16 H 1S -0.20234 0.13890 0.34727 -0.35752 -0.25317 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11380 2 1PX 0.01214 0.97903 3 1PY 0.06496 0.00219 1.07013 4 1PZ -0.00368 -0.00072 -0.00275 1.00646 5 2 C 1S 0.26913 0.41973 -0.23471 0.02022 1.08955 6 1PX -0.41692 -0.50950 0.31762 -0.03499 -0.00941 7 1PY 0.20839 0.29610 -0.06978 0.01325 -0.01435 8 1PZ -0.01963 -0.03325 0.02130 0.26641 -0.00170 9 3 C 1S -0.01199 -0.02066 0.01960 -0.00132 0.27513 10 1PX 0.00113 0.00330 0.01307 0.00020 0.00053 11 1PY -0.01684 -0.03258 0.02655 -0.00255 0.47287 12 1PZ -0.00054 -0.00185 0.00291 0.00732 0.00136 13 4 C 1S -0.02033 -0.00202 0.01381 -0.00022 -0.01199 14 1PX -0.00202 -0.01935 0.00175 -0.00771 -0.02066 15 1PY -0.01381 -0.00175 0.00659 -0.01341 -0.01961 16 1PZ 0.00022 0.00771 -0.01344 -0.26978 0.00132 17 5 C 1S 0.00170 0.00227 0.01304 -0.00107 -0.02466 18 1PX -0.00731 0.01017 -0.00883 0.00189 -0.01012 19 1PY -0.00448 0.02140 0.02048 -0.00052 -0.01620 20 1PZ 0.00060 -0.00106 -0.00255 -0.00064 -0.00202 21 6 C 1S 0.31785 -0.42661 -0.27070 0.00694 -0.00154 22 1PX 0.44425 -0.41842 -0.32716 -0.00406 -0.01880 23 1PY 0.24916 -0.32317 -0.06904 0.04605 -0.00026 24 1PZ -0.00761 -0.00401 0.04736 0.91968 0.00016 25 7 H 1S 0.56820 0.01270 0.79775 -0.03952 -0.01571 26 8 H 1S 0.00770 0.00055 -0.00270 -0.00021 0.03960 27 9 H 1S 0.03881 -0.04488 -0.02889 -0.00221 0.00571 28 10 H 1S -0.01852 0.01190 0.01303 -0.00007 0.05087 29 11 C 1S 0.02010 0.02805 -0.01796 0.00137 -0.01294 30 1PX -0.02270 -0.03162 0.01875 0.00337 0.00515 31 1PY 0.01822 0.02433 -0.01271 0.00185 -0.02809 32 1PZ 0.00724 0.00887 -0.00278 0.06673 -0.00110 33 12 C 1S -0.01998 -0.01394 -0.00713 0.00003 0.32928 34 1PX 0.02786 0.02552 -0.02099 -0.00126 -0.43355 35 1PY -0.01319 0.00626 -0.00570 0.00162 -0.28294 36 1PZ 0.00336 0.00363 0.00095 0.00544 -0.02859 37 13 H 1S 0.00427 0.00562 -0.00430 0.00138 -0.01742 38 14 H 1S -0.00755 -0.01136 0.00829 -0.00149 0.05376 39 15 H 1S 0.05529 0.06802 -0.02918 0.00181 -0.00696 40 16 H 1S -0.01994 -0.01908 0.01213 0.00020 -0.00816 6 7 8 9 10 6 1PX 0.94788 7 1PY 0.00318 0.94908 8 1PZ 0.00054 0.00097 0.95142 9 3 C 1S 0.00054 -0.47287 -0.00136 1.08956 10 1PX 0.08964 -0.00540 0.00375 -0.00942 0.94787 11 1PY 0.00540 -0.66036 -0.00532 0.01435 -0.00318 12 1PZ -0.00375 -0.00532 0.24547 0.00172 -0.00054 13 4 C 1S 0.00113 0.01684 0.00054 0.26912 -0.41691 14 1PX 0.00330 0.03259 0.00185 0.41973 -0.50949 15 1PY -0.01307 0.02656 0.00291 0.23472 -0.31763 16 1PZ -0.00020 -0.00255 0.00732 -0.02021 0.03497 17 5 C 1S 0.01875 0.00469 0.00142 -0.00154 0.00357 18 1PX 0.00089 0.00954 -0.00003 -0.01880 0.01934 19 1PY 0.02444 -0.01506 -0.00252 0.00026 -0.00925 20 1PZ 0.00074 0.00549 -0.05917 -0.00017 0.00164 21 6 C 1S 0.00357 -0.00188 0.00054 -0.02466 0.01875 22 1PX 0.01934 -0.01989 0.00312 -0.01012 0.00089 23 1PY 0.00925 0.00587 0.00089 0.01620 -0.02444 24 1PZ -0.00164 -0.00185 0.00598 0.00203 -0.00074 25 7 H 1S 0.02558 -0.00231 -0.00129 0.03960 0.00238 26 8 H 1S 0.00238 -0.06029 -0.00198 -0.01571 0.02558 27 9 H 1S -0.00665 0.00079 0.00009 0.05087 -0.06784 28 10 H 1S -0.06784 0.03232 -0.00381 0.00571 -0.00665 29 11 C 1S -0.00330 0.01635 0.00055 0.32928 0.42248 30 1PX -0.00055 -0.01760 0.00342 -0.43355 -0.38665 31 1PY 0.01123 0.03212 -0.00119 0.28292 0.33539 32 1PZ -0.00285 0.00210 0.01075 0.02862 0.07587 33 12 C 1S 0.42247 0.26529 0.02391 -0.01293 -0.00330 34 1PX -0.38663 -0.32834 -0.07755 0.00515 -0.00055 35 1PY -0.33540 -0.08071 -0.02366 0.02809 -0.01124 36 1PZ -0.07585 -0.02634 0.92385 0.00109 0.00284 37 13 H 1S -0.00043 0.02379 0.00046 -0.00697 -0.00111 38 14 H 1S 0.00264 -0.07604 -0.00054 -0.00816 -0.01753 39 15 H 1S -0.00110 -0.01824 0.00031 -0.01742 -0.00043 40 16 H 1S -0.01752 0.00768 -0.00054 0.05377 0.00264 11 12 13 14 15 11 1PY 0.94907 12 1PZ 0.00096 0.95141 13 4 C 1S -0.20839 0.01963 1.11380 14 1PX -0.29611 0.03324 0.01214 0.97903 15 1PY -0.06980 0.02128 -0.06496 -0.00219 1.07013 16 1PZ 0.01322 0.26640 0.00369 0.00072 -0.00274 17 5 C 1S 0.00188 -0.00054 0.31786 -0.42661 0.27070 18 1PX 0.01989 -0.00312 0.44426 -0.41841 0.32715 19 1PY 0.00587 0.00089 -0.24916 0.32317 -0.06904 20 1PZ -0.00184 0.00598 0.00762 0.00402 0.04728 21 6 C 1S -0.00469 -0.00141 0.00170 0.00227 -0.01304 22 1PX -0.00955 0.00003 -0.00731 0.01017 0.00883 23 1PY -0.01507 -0.00252 0.00448 -0.02140 0.02047 24 1PZ 0.00550 -0.05917 -0.00060 0.00106 -0.00256 25 7 H 1S 0.06029 0.00198 0.00770 0.00055 0.00270 26 8 H 1S 0.00231 0.00129 0.56821 0.01273 -0.79775 27 9 H 1S -0.03233 0.00381 -0.01852 0.01190 -0.01303 28 10 H 1S -0.00078 -0.00009 0.03881 -0.04488 0.02889 29 11 C 1S -0.26528 -0.02397 -0.01998 -0.01395 0.00713 30 1PX 0.32834 0.07757 0.02786 0.02553 0.02099 31 1PY -0.08070 -0.02366 0.01319 -0.00626 -0.00570 32 1PZ -0.02636 0.92385 -0.00337 -0.00364 0.00095 33 12 C 1S -0.01634 -0.00055 0.02010 0.02805 0.01796 34 1PX 0.01760 -0.00342 -0.02270 -0.03162 -0.01875 35 1PY 0.03212 -0.00118 -0.01822 -0.02434 -0.01271 36 1PZ 0.00209 0.01075 -0.00724 -0.00886 -0.00279 37 13 H 1S 0.01824 -0.00030 0.05529 0.06802 0.02918 38 14 H 1S -0.00767 0.00055 -0.01994 -0.01908 -0.01213 39 15 H 1S -0.02379 -0.00046 0.00427 0.00562 0.00430 40 16 H 1S 0.07604 0.00054 -0.00755 -0.01136 -0.00829 16 17 18 19 20 16 1PZ 1.00646 17 5 C 1S -0.00693 1.10715 18 1PX 0.00407 -0.06422 1.04552 19 1PY 0.04601 -0.02550 0.03469 0.99077 20 1PZ 0.91968 0.00234 -0.00219 -0.00051 0.99472 21 6 C 1S 0.00107 0.26317 0.01094 0.47471 -0.02448 22 1PX -0.00190 0.01094 0.08379 0.00209 -0.00115 23 1PY -0.00052 -0.47471 -0.00209 -0.67330 0.05093 24 1PZ -0.00064 0.02449 0.00115 0.05095 0.30183 25 7 H 1S 0.00021 0.04871 0.00317 0.07534 -0.00514 26 8 H 1S 0.03944 -0.01685 -0.01582 0.00329 -0.00093 27 9 H 1S 0.00007 0.57134 -0.70857 -0.36619 0.02894 28 10 H 1S 0.00222 -0.01915 -0.00192 -0.02387 0.00041 29 11 C 1S -0.00003 0.02291 0.02891 -0.01536 0.00401 30 1PX 0.00126 -0.02490 -0.02893 0.01789 -0.01895 31 1PY 0.00162 0.00930 0.01443 -0.00745 0.00230 32 1PZ 0.00544 0.00506 0.00354 -0.01578 -0.22926 33 12 C 1S -0.00137 0.00393 0.00162 0.00013 0.00089 34 1PX -0.00338 -0.00618 -0.00151 -0.00286 0.00136 35 1PY 0.00185 -0.00519 -0.00187 -0.00260 -0.00073 36 1PZ 0.06673 -0.00065 -0.00016 -0.00074 -0.01148 37 13 H 1S -0.00181 -0.00719 -0.01104 0.00420 -0.00187 38 14 H 1S -0.00020 0.00482 0.00624 -0.00091 0.00080 39 15 H 1S -0.00137 -0.00209 -0.00032 -0.00312 0.00082 40 16 H 1S 0.00149 -0.00148 -0.00152 0.00127 -0.00108 21 22 23 24 25 21 6 C 1S 1.10715 22 1PX -0.06422 1.04552 23 1PY 0.02550 -0.03469 0.99077 24 1PZ -0.00234 0.00219 -0.00052 0.99472 25 7 H 1S -0.01685 -0.01582 -0.00329 0.00092 0.84921 26 8 H 1S 0.04871 0.00317 -0.07534 0.00515 0.01174 27 9 H 1S -0.01915 -0.00192 0.02387 -0.00042 -0.01328 28 10 H 1S 0.57135 -0.70857 0.36619 -0.02896 -0.01494 29 11 C 1S 0.00393 0.00162 -0.00013 -0.00089 -0.00725 30 1PX -0.00618 -0.00151 0.00286 -0.00136 0.00688 31 1PY 0.00519 0.00188 -0.00260 -0.00073 -0.00748 32 1PZ 0.00065 0.00016 -0.00075 -0.01149 -0.00235 33 12 C 1S 0.02291 0.02892 0.01536 -0.00400 -0.01062 34 1PX -0.02490 -0.02893 -0.01789 0.01896 0.00507 35 1PY -0.00930 -0.01443 -0.00745 0.00230 0.00924 36 1PZ -0.00506 -0.00354 -0.01579 -0.22927 0.00585 37 13 H 1S -0.00209 -0.00032 0.00312 -0.00082 -0.00339 38 14 H 1S -0.00148 -0.00152 -0.00127 0.00108 0.00981 39 15 H 1S -0.00719 -0.01104 -0.00420 0.00187 0.00435 40 16 H 1S 0.00482 0.00624 0.00091 -0.00081 0.01930 26 27 28 29 30 26 8 H 1S 0.84921 27 9 H 1S -0.01494 0.85386 28 10 H 1S -0.01328 -0.01092 0.85386 29 11 C 1S -0.01061 -0.00682 0.00532 1.12367 30 1PX 0.00507 0.01066 -0.00566 0.05142 1.07553 31 1PY -0.00924 -0.00355 0.00316 -0.03327 0.05262 32 1PZ -0.00584 -0.00206 0.00114 -0.00262 -0.00260 33 12 C 1S -0.00725 0.00533 -0.00682 -0.02067 -0.01371 34 1PX 0.00688 -0.00566 0.01066 -0.01371 -0.02260 35 1PY 0.00748 -0.00316 0.00355 0.01363 0.00844 36 1PZ 0.00235 -0.00114 0.00206 0.00475 -0.02378 37 13 H 1S 0.00435 0.01168 0.00069 0.55490 0.72744 38 14 H 1S 0.01930 -0.00425 -0.00059 0.55661 -0.02327 39 15 H 1S -0.00339 0.00069 0.01168 0.00088 0.00180 40 16 H 1S 0.00981 -0.00059 -0.00425 0.00735 0.00633 31 32 33 34 35 31 1PY 1.11889 32 1PZ -0.00289 1.04804 33 12 C 1S -0.01364 -0.00474 1.12367 34 1PX -0.00844 0.02378 0.05143 1.07554 35 1PY 0.00431 0.00496 0.03327 -0.05261 1.11888 36 1PZ 0.00496 -0.27703 0.00260 0.00261 -0.00289 37 13 H 1S 0.35199 -0.04155 0.00088 0.00180 -0.01301 38 14 H 1S -0.80881 -0.00305 0.00736 0.00632 -0.00322 39 15 H 1S 0.01301 0.00242 0.55491 0.72745 -0.35196 40 16 H 1S 0.00322 0.00121 0.55661 -0.02330 0.80881 36 37 38 39 40 36 1PZ 1.04804 37 13 H 1S -0.00242 0.84170 38 14 H 1S -0.00121 0.00498 0.84358 39 15 H 1S 0.04158 0.04236 -0.00133 0.84170 40 16 H 1S 0.00308 -0.00133 0.00578 0.00497 0.84358 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11380 2 1PX 0.00000 0.97903 3 1PY 0.00000 0.00000 1.07013 4 1PZ 0.00000 0.00000 0.00000 1.00646 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08955 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.94788 7 1PY 0.00000 0.94908 8 1PZ 0.00000 0.00000 0.95142 9 3 C 1S 0.00000 0.00000 0.00000 1.08956 10 1PX 0.00000 0.00000 0.00000 0.00000 0.94787 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.94907 12 1PZ 0.00000 0.95141 13 4 C 1S 0.00000 0.00000 1.11380 14 1PX 0.00000 0.00000 0.00000 0.97903 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07013 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.00646 17 5 C 1S 0.00000 1.10715 18 1PX 0.00000 0.00000 1.04552 19 1PY 0.00000 0.00000 0.00000 0.99077 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99472 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10715 22 1PX 0.00000 1.04552 23 1PY 0.00000 0.00000 0.99077 24 1PZ 0.00000 0.00000 0.00000 0.99472 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84921 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84921 27 9 H 1S 0.00000 0.85386 28 10 H 1S 0.00000 0.00000 0.85386 29 11 C 1S 0.00000 0.00000 0.00000 1.12367 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07553 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.11889 32 1PZ 0.00000 1.04804 33 12 C 1S 0.00000 0.00000 1.12367 34 1PX 0.00000 0.00000 0.00000 1.07554 35 1PY 0.00000 0.00000 0.00000 0.00000 1.11888 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.04804 37 13 H 1S 0.00000 0.84170 38 14 H 1S 0.00000 0.00000 0.84358 39 15 H 1S 0.00000 0.00000 0.00000 0.84170 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84358 Gross orbital populations: 1 1 1 C 1S 1.11380 2 1PX 0.97903 3 1PY 1.07013 4 1PZ 1.00646 5 2 C 1S 1.08955 6 1PX 0.94788 7 1PY 0.94908 8 1PZ 0.95142 9 3 C 1S 1.08956 10 1PX 0.94787 11 1PY 0.94907 12 1PZ 0.95141 13 4 C 1S 1.11380 14 1PX 0.97903 15 1PY 1.07013 16 1PZ 1.00646 17 5 C 1S 1.10715 18 1PX 1.04552 19 1PY 0.99077 20 1PZ 0.99472 21 6 C 1S 1.10715 22 1PX 1.04552 23 1PY 0.99077 24 1PZ 0.99472 25 7 H 1S 0.84921 26 8 H 1S 0.84921 27 9 H 1S 0.85386 28 10 H 1S 0.85386 29 11 C 1S 1.12367 30 1PX 1.07553 31 1PY 1.11889 32 1PZ 1.04804 33 12 C 1S 1.12367 34 1PX 1.07554 35 1PY 1.11888 36 1PZ 1.04804 37 13 H 1S 0.84170 38 14 H 1S 0.84358 39 15 H 1S 0.84170 40 16 H 1S 0.84358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169429 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937930 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937923 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169422 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138164 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138160 7 H 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 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849209 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849208 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853862 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853862 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366136 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.366130 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.841703 0.000000 0.000000 0.000000 14 H 0.000000 0.843583 0.000000 0.000000 15 H 0.000000 0.000000 0.841698 0.000000 16 H 0.000000 0.000000 0.000000 0.843580 Mulliken charges: 1 1 C -0.169429 2 C 0.062070 3 C 0.062077 4 C -0.169422 5 C -0.138164 6 C -0.138160 7 H 0.150791 8 H 0.150792 9 H 0.146138 10 H 0.146138 11 C -0.366136 12 C -0.366130 13 H 0.158297 14 H 0.156417 15 H 0.158302 16 H 0.156420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018637 2 C 0.062070 3 C 0.062077 4 C -0.018630 5 C 0.007974 6 C 0.007978 11 C -0.051422 12 C -0.051408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2486 Y= 0.0000 Z= 0.0000 Tot= 0.2486 N-N= 1.866726101482D+02 E-N=-3.231424967989D+02 KE=-2.480825859531D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086388 -1.081365 2 O -1.009263 -0.999984 3 O -0.986818 -0.982628 4 O -0.899700 -0.888794 5 O -0.832798 -0.832082 6 O -0.763982 -0.752211 7 O -0.716759 -0.712598 8 O -0.625512 -0.604269 9 O -0.602054 -0.556353 10 O -0.589521 -0.589912 11 O -0.524719 -0.506002 12 O -0.520376 -0.476341 13 O -0.503962 -0.506429 14 O -0.489082 -0.473001 15 O -0.483737 -0.467965 16 O -0.445120 -0.422633 17 O -0.423443 -0.419377 18 O -0.396188 -0.399725 19 O -0.394658 -0.394762 20 O -0.315859 -0.337700 21 V -0.024879 -0.290945 22 V 0.042026 -0.252202 23 V 0.042281 -0.247935 24 V 0.097999 -0.215862 25 V 0.143742 -0.196608 26 V 0.146581 -0.192278 27 V 0.157599 -0.207681 28 V 0.170996 -0.177338 29 V 0.192550 -0.180270 30 V 0.200475 -0.188931 31 V 0.201466 -0.206442 32 V 0.214862 -0.188776 33 V 0.217921 -0.200809 34 V 0.220716 -0.217595 35 V 0.222235 -0.214238 36 V 0.225300 -0.214767 37 V 0.227137 -0.182360 38 V 0.230294 -0.198152 39 V 0.231289 -0.222173 40 V 0.242733 -0.220040 Total kinetic energy from orbitals=-2.480825859531D+01 1|1| IMPERIAL COLLEGE-CHWS-138|FOpt|RPM6|ZDO|C8H8|YG5515|18-Mar-2018|0 ||# opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultra fine pop=full||Title Card Required||0,1|C,-5.8762144811,-0.7753047467, -0.0109924541|C,-4.4099851917,-0.8099053535,-0.1527262321|C,-3.6990407 545,0.49668204,-0.1598671139|C,-4.5305001634,1.7131650987,-0.153684082 4|C,-5.8731971129,1.6622624728,-0.0625964335|C,-6.5646701235,0.3815073 434,0.0286227236|H,-6.3788462664,-1.7402251631,0.0547331858|H,-3.99934 81296,2.6625489092,-0.221104064|H,-6.4855291205,2.562348614,-0.0530853 834|H,-7.6485074269,0.4049438171,0.1283144828|C,-2.3591528736,0.594825 9491,-0.1620101508|C,-3.7714521983,-1.9852585118,-0.277871161|H,-1.696 2226337,-0.257637392,-0.1558592079|H,-1.8326776598,1.5372315897,-0.167 6558235|H,-2.7018252599,-2.0761273201,-0.3956056196|H,-4.2769254942,-2 .9391066969,-0.2736612762||Version=EM64W-G09RevD.01|State=1-A|HF=0.087 292|RMSD=7.236e-009|RMSF=1.293e-005|Dipole=-0.0857509,0.0466798,0.0055 039|PG=C01 [X(C8H8)]||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 22:39:57 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\reactant 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.8762144811,-0.7753047467,-0.0109924541 C,0,-4.4099851917,-0.8099053535,-0.1527262321 C,0,-3.6990407545,0.49668204,-0.1598671139 C,0,-4.5305001634,1.7131650987,-0.1536840824 C,0,-5.8731971129,1.6622624728,-0.0625964335 C,0,-6.5646701235,0.3815073434,0.0286227236 H,0,-6.3788462664,-1.7402251631,0.0547331858 H,0,-3.9993481296,2.6625489092,-0.221104064 H,0,-6.4855291205,2.562348614,-0.0530853834 H,0,-7.6485074269,0.4049438171,0.1283144828 C,0,-2.3591528736,0.5948259491,-0.1620101508 C,0,-3.7714521983,-1.9852585118,-0.277871161 H,0,-1.6962226337,-0.257637392,-0.1558592079 H,0,-1.8326776598,1.5372315897,-0.1676558235 H,0,-2.7018252599,-2.0761273201,-0.3956056196 H,0,-4.2769254942,-2.9391066969,-0.2736612762 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4735 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3468 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4875 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.3434 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4735 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3435 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3467 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.09 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4584 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0799 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0799 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.1192 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.3523 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.5275 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.0927 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1632 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 122.7424 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.0941 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 122.741 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 120.1632 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.1177 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.3505 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.5308 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6736 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 122.0129 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.3135 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6729 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 122.0131 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.314 calculate D2E/DX2 analytically ! ! A19 A(3,11,13) 123.6803 calculate D2E/DX2 analytically ! ! A20 A(3,11,14) 123.3792 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 112.9403 calculate D2E/DX2 analytically ! ! A22 A(2,12,15) 123.679 calculate D2E/DX2 analytically ! ! A23 A(2,12,16) 123.3753 calculate D2E/DX2 analytically ! ! A24 A(15,12,16) 112.9456 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 3.9998 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) -175.5378 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -176.3462 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,12) 4.1162 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2842 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.6833 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9204 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0471 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -5.6505 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 173.8705 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) 173.8742 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,11) -6.6048 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,15) 179.3186 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,16) -0.5141 calculate D2E/DX2 analytically ! ! D15 D(3,2,12,15) -0.1919 calculate D2E/DX2 analytically ! ! D16 D(3,2,12,16) 179.9753 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 3.997 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) -176.3544 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,5) -175.537 calculate D2E/DX2 analytically ! ! D20 D(11,3,4,8) 4.1116 calculate D2E/DX2 analytically ! ! D21 D(2,3,11,13) -0.1848 calculate D2E/DX2 analytically ! ! D22 D(2,3,11,14) 179.9696 calculate D2E/DX2 analytically ! ! D23 D(4,3,11,13) 179.322 calculate D2E/DX2 analytically ! ! D24 D(4,3,11,14) -0.5236 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -0.2813 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) 179.6828 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,6) -179.9118 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) 0.0522 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -1.7114 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) 178.3197 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) 178.323 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) -1.646 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 -5.876214 -0.775305 -0.010992 2 6 0 -4.409985 -0.809905 -0.152726 3 6 0 -3.699041 0.496682 -0.159867 4 6 0 -4.530500 1.713165 -0.153684 5 6 0 -5.873197 1.662262 -0.062596 6 6 0 -6.564670 0.381507 0.028623 7 1 0 -6.378846 -1.740225 0.054733 8 1 0 -3.999348 2.662549 -0.221104 9 1 0 -6.485529 2.562349 -0.053085 10 1 0 -7.648507 0.404944 0.128314 11 6 0 -2.359153 0.594826 -0.162010 12 6 0 -3.771452 -1.985259 -0.277871 13 1 0 -1.696223 -0.257637 -0.155859 14 1 0 -1.832678 1.537232 -0.167656 15 1 0 -2.701825 -2.076127 -0.395606 16 1 0 -4.276925 -2.939107 -0.273661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473470 0.000000 3 C 2.525906 1.487502 0.000000 4 C 2.832630 2.525947 1.473497 0.000000 5 C 2.438115 2.874148 2.468804 1.346745 0.000000 6 C 1.346757 2.468809 2.874130 2.438113 1.458352 7 H 1.089968 2.187452 3.497308 3.922464 3.441856 8 H 3.922450 3.497319 2.187445 1.089953 2.130025 9 H 3.393076 3.961049 3.470288 2.133863 1.088667 10 H 2.133873 3.470284 3.961029 3.393072 2.183809 11 C 3.777537 2.485814 1.343479 2.442437 3.673937 12 C 2.442383 1.343444 2.485799 3.777554 4.215221 13 H 4.214415 2.769389 2.140162 3.452129 4.598024 14 H 4.660746 3.485942 2.136847 2.703589 4.043818 15 H 3.452074 2.140121 2.769361 4.214418 4.913660 16 H 2.703472 2.136780 3.485907 4.660722 4.874959 6 7 8 9 10 6 C 0.000000 7 H 2.130014 0.000000 8 H 3.441859 5.012237 0.000000 9 H 2.183806 4.305246 2.493866 0.000000 10 H 1.088665 2.493833 4.305257 2.457605 0.000000 11 C 4.215237 4.653749 2.639926 4.572744 5.300718 12 C 3.673906 2.639919 4.653738 5.300705 4.572703 13 H 4.913687 4.916236 3.719695 5.558807 5.995787 14 H 4.875036 5.608817 2.442060 4.765818 5.932415 15 H 4.597990 3.719693 4.916205 5.995765 5.558765 16 H 4.043715 2.441973 5.608775 5.932335 4.765692 11 12 13 14 15 11 C 0.000000 12 C 2.943612 0.000000 13 H 1.079911 2.702987 0.000000 14 H 1.079507 4.022304 1.800087 0.000000 15 H 2.702958 1.079917 2.091798 3.723405 0.000000 16 H 4.022312 1.079513 3.723464 5.101293 1.800151 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689615 1.415191 -0.056118 2 6 0 0.620576 0.743746 0.004502 3 6 0 0.620574 -0.743729 -0.004479 4 6 0 -0.689628 -1.415214 0.056110 5 6 0 -1.847820 -0.728206 0.037796 6 6 0 -1.847822 0.728187 -0.037777 7 1 0 -0.673381 2.503652 -0.111065 8 1 0 -0.673342 -2.503667 0.110915 9 1 0 -2.815010 -1.226361 0.077541 10 1 0 -2.815008 1.226344 -0.077556 11 6 0 1.748728 -1.469934 -0.073983 12 6 0 1.748687 1.469957 0.073959 13 1 0 2.736665 -1.037613 -0.131303 14 1 0 1.760759 -2.549354 -0.080716 15 1 0 2.736624 1.037630 0.131351 16 1 0 1.760615 2.549382 0.080776 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2150840 2.3559329 1.3620227 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.303184030851 2.674323616042 -0.106048490775 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 C2 Shell 2 SP 6 bf 5 - 8 1.172718455910 1.405476655794 0.008507850429 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 C3 Shell 3 SP 6 bf 9 - 12 1.172715056795 -1.405444402466 -0.008463714899 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 C4 Shell 4 SP 6 bf 13 - 16 -1.303208884114 -2.674367454879 0.106033251277 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 C5 Shell 5 SP 6 bf 17 - 20 -3.491872871398 -1.376108965481 0.071424082473 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 C6 Shell 6 SP 6 bf 21 - 24 -3.491877930616 1.376073425512 -0.071388888968 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 25 - 25 -1.272505280087 4.731216795916 -0.209881898895 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 H8 Shell 8 S 6 bf 26 - 26 -1.272431094926 -4.731244459896 0.209599842600 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 27 - 27 -5.319597714985 -2.317486981805 0.146531634100 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 28 - 28 -5.319593523034 2.317454889745 -0.146559605372 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 C11 Shell 11 SP 6 bf 29 - 32 3.304617006030 -2.777773604739 -0.139808370521 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 C12 Shell 12 SP 6 bf 33 - 36 3.304539186929 2.777816189826 0.139762231621 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 H13 Shell 13 S 6 bf 37 - 37 5.171548071581 -1.960803548536 -0.248127495175 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 H14 Shell 14 S 6 bf 38 - 38 3.327352773322 -4.817580733116 -0.152531773431 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 H15 Shell 15 S 6 bf 39 - 39 5.171470161069 1.960837240357 0.248217624411 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 H16 Shell 16 S 6 bf 40 - 40 3.327080674949 4.817634039676 0.152643967934 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6726101482 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\reactant 2.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=898175. 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) = 0.872920201114E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.73D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.26D-02 Max=4.97D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.15D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.82D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.75D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.35D-05 Max=1.72D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.98D-06 Max=2.03D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 39 RMS=4.97D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.90D-08 Max=2.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.76D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.06 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08639 -1.00926 -0.98682 -0.89970 -0.83280 Alpha occ. eigenvalues -- -0.76398 -0.71676 -0.62551 -0.60205 -0.58952 Alpha occ. eigenvalues -- -0.52472 -0.52038 -0.50396 -0.48908 -0.48374 Alpha occ. eigenvalues -- -0.44512 -0.42344 -0.39619 -0.39466 -0.31586 Alpha virt. eigenvalues -- -0.02488 0.04203 0.04228 0.09800 0.14374 Alpha virt. eigenvalues -- 0.14658 0.15760 0.17100 0.19255 0.20047 Alpha virt. eigenvalues -- 0.20147 0.21486 0.21792 0.22072 0.22224 Alpha virt. eigenvalues -- 0.22530 0.22714 0.23029 0.23129 0.24273 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08639 -1.00926 -0.98682 -0.89970 -0.83280 1 1 C 1S 0.35018 0.13701 0.37802 0.28319 -0.21168 2 1PX 0.00338 -0.17983 0.03887 -0.19242 -0.15734 3 1PY -0.11791 -0.05523 -0.00094 -0.01413 0.01184 4 1PZ 0.00624 -0.00054 0.00366 -0.00485 -0.00104 5 2 C 1S 0.39201 -0.30121 0.30422 -0.14455 -0.16566 6 1PX -0.05137 -0.18251 -0.00281 -0.16513 0.24518 7 1PY -0.04437 0.01647 0.20399 -0.09588 0.06987 8 1PZ -0.00063 -0.00569 0.00208 -0.01301 0.01036 9 3 C 1S 0.39197 -0.30102 -0.30444 0.14459 -0.16567 10 1PX -0.05138 -0.18250 0.00270 0.16512 0.24517 11 1PY 0.04440 -0.01660 0.20396 -0.09586 -0.06986 12 1PZ 0.00063 0.00569 0.00209 -0.01301 -0.01036 13 4 C 1S 0.35015 0.13722 -0.37798 -0.28319 -0.21168 14 1PX 0.00336 -0.17980 -0.03897 0.19243 -0.15733 15 1PY 0.11791 0.05523 -0.00092 -0.01413 -0.01183 16 1PZ -0.00624 0.00054 0.00367 -0.00485 0.00105 17 5 C 1S 0.33434 0.36961 -0.17342 -0.28893 0.28448 18 1PX 0.11567 0.02831 -0.08439 -0.07223 -0.19090 19 1PY 0.04663 0.06045 0.11960 0.18941 0.12393 20 1PZ -0.00363 -0.00338 -0.00356 -0.00918 -0.00508 21 6 C 1S 0.33434 0.36953 0.17360 0.28893 0.28448 22 1PX 0.11568 0.02826 0.08439 0.07224 -0.19090 23 1PY -0.04663 -0.06051 0.11957 0.18941 -0.12392 24 1PZ 0.00362 0.00338 -0.00356 -0.00919 0.00508 25 7 H 1S 0.10966 0.03184 0.17470 0.11662 -0.08750 26 8 H 1S 0.10965 0.03193 -0.17469 -0.11662 -0.08751 27 9 H 1S 0.09871 0.14320 -0.06981 -0.14205 0.19353 28 10 H 1S 0.09871 0.14317 0.06989 0.14205 0.19354 29 11 C 1S 0.18926 -0.33443 -0.30723 0.34901 0.29576 30 1PX -0.08798 0.06594 0.11050 -0.03675 0.10924 31 1PY 0.06198 -0.08574 -0.00861 0.00947 -0.00979 32 1PZ 0.00512 -0.00584 -0.00601 0.00092 -0.00450 33 12 C 1S 0.18931 -0.33463 0.30701 -0.34899 0.29575 34 1PX -0.08800 0.06601 -0.11046 0.03675 0.10923 35 1PY -0.06199 0.08576 -0.00856 0.00947 0.00979 36 1PZ -0.00512 0.00583 -0.00600 0.00091 0.00451 37 13 H 1S 0.06810 -0.14935 -0.09109 0.13877 0.19948 38 14 H 1S 0.06298 -0.11396 -0.13965 0.15522 0.14344 39 15 H 1S 0.06811 -0.14941 0.09098 -0.13876 0.19948 40 16 H 1S 0.06299 -0.11404 0.13957 -0.15521 0.14342 6 7 8 9 10 O O O O O Eigenvalues -- -0.76398 -0.71676 -0.62551 -0.60205 -0.58952 1 1 C 1S 0.27470 0.14256 -0.00914 -0.07146 -0.17377 2 1PX -0.03775 0.28540 -0.06546 0.28436 -0.02474 3 1PY 0.20842 0.01841 -0.28366 -0.09718 -0.21917 4 1PZ -0.00781 0.00281 0.01159 0.01580 0.01880 5 2 C 1S -0.22554 0.19681 -0.09979 0.02594 0.21243 6 1PX -0.03459 -0.16322 -0.13725 -0.16970 0.14762 7 1PY 0.30879 0.11186 -0.08345 0.25990 0.08046 8 1PZ -0.00053 -0.01626 -0.00005 -0.00087 0.02332 9 3 C 1S -0.22556 -0.19681 -0.09978 0.02596 -0.21243 10 1PX -0.03458 0.16319 -0.13728 -0.16969 -0.14764 11 1PY -0.30878 0.11188 0.08345 -0.25991 0.08046 12 1PZ 0.00053 -0.01626 0.00008 0.00087 0.02332 13 4 C 1S 0.27470 -0.14258 -0.00913 -0.07145 0.17377 14 1PX -0.03776 -0.28539 -0.06545 0.28437 0.02476 15 1PY -0.20842 0.01843 0.28367 0.09719 -0.21917 16 1PZ 0.00780 0.00282 -0.01156 -0.01578 0.01877 17 5 C 1S -0.09102 0.23938 -0.02929 0.02950 -0.18571 18 1PX 0.10718 -0.08573 0.35339 -0.11438 0.14349 19 1PY -0.20428 -0.14427 0.14093 0.30497 0.08086 20 1PZ 0.00846 0.00936 -0.00952 -0.01682 -0.00239 21 6 C 1S -0.09103 -0.23938 -0.02928 0.02950 0.18571 22 1PX 0.10718 0.08573 0.35338 -0.11439 -0.14351 23 1PY 0.20428 -0.14428 -0.14092 -0.30497 0.08085 24 1PZ -0.00846 0.00937 0.00954 0.01683 -0.00239 25 7 H 1S 0.25026 0.07880 -0.18737 -0.08899 -0.24433 26 8 H 1S 0.25026 -0.07884 -0.18737 -0.08898 0.24434 27 9 H 1S -0.04306 0.19651 -0.26446 -0.00870 -0.20745 28 10 H 1S -0.04306 -0.19652 -0.26445 -0.00869 0.20746 29 11 C 1S 0.17182 0.25570 0.08948 0.03224 0.03344 30 1PX 0.05831 0.21550 0.25809 -0.18726 0.26416 31 1PY -0.17943 -0.06699 -0.09623 -0.28964 -0.24894 32 1PZ -0.00409 -0.01664 -0.01863 0.00502 -0.01049 33 12 C 1S 0.17180 -0.25571 0.08950 0.03224 -0.03346 34 1PX 0.05829 -0.21549 0.25809 -0.18727 -0.26414 35 1PY 0.17944 -0.06698 0.09622 0.28968 -0.24894 36 1PZ 0.00409 -0.01665 0.01865 -0.00501 -0.01049 37 13 H 1S 0.07735 0.21254 0.18214 -0.18065 0.11105 38 14 H 1S 0.18716 0.16607 0.10550 0.19849 0.19286 39 15 H 1S 0.07733 -0.21254 0.18215 -0.18066 -0.11105 40 16 H 1S 0.18715 -0.16606 0.10550 0.19852 -0.19286 11 12 13 14 15 O O O O O Eigenvalues -- -0.52472 -0.52038 -0.50396 -0.48908 -0.48374 1 1 C 1S -0.06618 0.02583 -0.07041 -0.00688 0.07012 2 1PX 0.03357 0.20808 0.10534 -0.01126 0.19853 3 1PY 0.45306 0.05459 -0.11017 0.02605 0.16556 4 1PZ -0.03250 -0.00703 -0.03583 0.36045 -0.00603 5 2 C 1S -0.04391 0.05535 -0.00823 -0.01353 -0.06544 6 1PX 0.17429 -0.31437 -0.14823 -0.01980 -0.01600 7 1PY 0.01962 -0.23733 0.04279 0.00236 0.17527 8 1PZ -0.00445 -0.01665 -0.07047 0.40463 -0.00615 9 3 C 1S 0.04389 0.05539 0.00822 0.01360 -0.06543 10 1PX -0.17407 -0.31449 0.14825 0.01983 -0.01599 11 1PY 0.01945 0.23734 0.04283 0.00249 -0.17526 12 1PZ -0.00444 0.01667 -0.07048 0.40460 0.00651 13 4 C 1S 0.06615 0.02587 0.07040 0.00683 0.07013 14 1PX -0.03373 0.20805 -0.10537 0.01107 0.19854 15 1PY 0.45312 -0.05427 -0.11015 0.02618 -0.16550 16 1PZ -0.03245 0.00701 -0.03585 0.36043 0.00635 17 5 C 1S 0.02941 -0.05110 -0.06390 0.00017 0.01602 18 1PX 0.30975 -0.27971 0.13562 0.00931 -0.01238 19 1PY 0.02522 -0.07284 0.01400 0.01857 0.39527 20 1PZ -0.01837 0.00914 -0.04354 0.35330 -0.02009 21 6 C 1S -0.02938 -0.05113 0.06391 -0.00018 0.01601 22 1PX -0.30955 -0.27994 -0.13560 -0.00931 -0.01241 23 1PY 0.02521 0.07285 0.01403 0.01896 -0.39525 24 1PZ -0.01839 -0.00916 -0.04354 0.35328 0.02043 25 7 H 1S 0.29544 0.06052 -0.10674 0.00400 0.16500 26 8 H 1S -0.29550 0.06031 0.10672 -0.00416 0.16497 27 9 H 1S -0.19334 0.18387 -0.13410 -0.00281 -0.12288 28 10 H 1S 0.19322 0.18402 0.13409 0.00294 -0.12287 29 11 C 1S 0.02282 -0.02308 0.03788 0.00964 -0.02844 30 1PX 0.14616 0.33666 0.16904 0.05804 0.13791 31 1PY -0.02877 -0.12049 0.45153 0.06931 0.29290 32 1PZ -0.01780 -0.02153 -0.04812 0.25803 -0.00073 33 12 C 1S -0.02281 -0.02307 -0.03787 -0.00963 -0.02845 34 1PX -0.14642 0.33657 -0.16905 -0.05818 0.13784 35 1PY -0.02884 0.12050 0.45152 0.06955 -0.29280 36 1PZ -0.01783 0.02153 -0.04812 0.25806 0.00095 37 13 H 1S 0.09678 0.18690 0.24271 0.05010 0.18437 38 14 H 1S 0.02543 0.08338 -0.30437 -0.04744 -0.23241 39 15 H 1S -0.09693 0.18685 -0.24270 -0.05026 0.18430 40 16 H 1S -0.02548 0.08338 0.30437 0.04763 -0.23235 16 17 18 19 20 O O O O O Eigenvalues -- -0.44512 -0.42344 -0.39619 -0.39466 -0.31586 1 1 C 1S 0.02297 -0.02997 -0.00459 -0.00326 0.00136 2 1PX 0.34128 -0.11470 -0.01293 -0.01888 -0.00472 3 1PY -0.04816 0.28708 0.01340 0.04967 0.01420 4 1PZ 0.03556 -0.05256 0.22322 0.42638 0.36653 5 2 C 1S 0.06361 0.02311 -0.00033 0.00303 0.00227 6 1PX -0.29230 0.12339 0.02668 -0.00748 0.00866 7 1PY 0.01306 -0.37017 0.00212 -0.03592 -0.00314 8 1PZ 0.00378 -0.02762 -0.36068 0.34747 -0.23229 9 3 C 1S -0.06362 0.02310 0.00032 0.00303 0.00228 10 1PX 0.29229 0.12343 -0.02664 -0.00762 0.00867 11 1PY 0.01299 0.37018 0.00202 0.03594 0.00314 12 1PZ 0.00376 0.02768 -0.35912 -0.34909 0.23231 13 4 C 1S -0.02296 -0.02997 0.00461 -0.00325 0.00135 14 1PX -0.34126 -0.11475 0.01300 -0.01881 -0.00472 15 1PY -0.04813 -0.28709 0.01358 -0.04955 -0.01416 16 1PZ 0.03554 0.05253 0.22512 -0.42540 -0.36652 17 5 C 1S -0.02584 0.02002 -0.00193 -0.00076 0.00043 18 1PX 0.29290 0.06155 0.00064 -0.00187 -0.00247 19 1PY -0.00666 0.27975 0.02469 0.00882 -0.01883 20 1PZ 0.02714 0.00440 0.44349 -0.26034 -0.32238 21 6 C 1S 0.02584 0.02002 0.00194 -0.00076 0.00043 22 1PX -0.29290 0.06150 -0.00063 -0.00187 -0.00247 23 1PY -0.00663 -0.27975 0.02472 -0.00870 0.01884 24 1PZ 0.02714 -0.00441 0.44233 0.26229 0.32238 25 7 H 1S -0.02502 0.23966 -0.00154 0.02377 -0.00337 26 8 H 1S 0.02498 0.23965 0.00145 0.02376 -0.00337 27 9 H 1S -0.23265 -0.14865 0.00269 -0.01181 -0.00080 28 10 H 1S 0.23266 -0.14862 -0.00265 -0.01182 -0.00081 29 11 C 1S 0.03739 -0.02465 -0.00399 -0.00235 -0.00420 30 1PX -0.30170 -0.02234 -0.01960 -0.01824 0.03123 31 1PY -0.06784 -0.20398 -0.00695 -0.00743 -0.00734 32 1PZ 0.03530 0.02708 -0.34830 -0.35232 0.45391 33 12 C 1S -0.03738 -0.02465 0.00402 -0.00236 -0.00418 34 1PX 0.30170 -0.02231 0.01969 -0.01816 0.03124 35 1PY -0.06786 0.20397 -0.00695 0.00739 0.00735 36 1PZ 0.03532 -0.02702 -0.34988 0.35074 -0.45390 37 13 H 1S -0.20969 -0.11643 -0.00256 -0.00465 0.00045 38 14 H 1S 0.07428 0.16797 0.00518 0.00858 0.00220 39 15 H 1S 0.20971 -0.11640 0.00257 -0.00464 0.00044 40 16 H 1S -0.07431 0.16797 -0.00520 0.00855 0.00219 21 22 23 24 25 V V V V V Eigenvalues -- -0.02488 0.04203 0.04228 0.09800 0.14374 1 1 C 1S -0.00343 -0.00485 -0.00408 -0.00425 -0.06763 2 1PX 0.00283 -0.01434 -0.00827 -0.00952 -0.08203 3 1PY -0.01631 0.02568 0.01540 -0.01577 0.18270 4 1PZ -0.36702 0.42588 0.24513 -0.34495 -0.01935 5 2 C 1S 0.00263 -0.00070 0.00095 -0.00170 -0.11576 6 1PX 0.01288 0.01601 -0.02167 -0.03625 -0.11775 7 1PY -0.00152 0.01019 -0.00421 -0.00149 0.49680 8 1PZ -0.24597 -0.37195 0.35684 0.44202 0.00388 9 3 C 1S -0.00263 0.00070 0.00094 -0.00173 0.11571 10 1PX -0.01288 -0.01625 -0.02149 -0.03625 0.11791 11 1PY -0.00153 0.01025 0.00411 0.00147 0.49685 12 1PZ -0.24599 -0.37593 -0.35266 -0.44200 0.00385 13 4 C 1S 0.00343 0.00482 -0.00414 -0.00424 0.06770 14 1PX -0.00283 0.01425 -0.00843 -0.00951 0.08219 15 1PY -0.01628 0.02546 -0.01566 0.01573 0.18275 16 1PZ -0.36702 0.42314 -0.24987 0.34494 -0.01930 17 5 C 1S -0.00108 -0.00123 -0.00237 -0.00459 0.08075 18 1PX 0.00329 -0.00603 0.00396 -0.01202 -0.02006 19 1PY 0.01870 -0.00999 0.02578 -0.01387 0.29203 20 1PZ 0.33196 -0.25144 0.46470 -0.33437 -0.01148 21 6 C 1S 0.00109 0.00121 -0.00239 -0.00458 -0.08074 22 1PX -0.00329 0.00608 0.00389 -0.01203 0.02012 23 1PY 0.01872 -0.01029 -0.02567 0.01386 0.29204 24 1PZ 0.33197 -0.25660 -0.46186 0.33438 -0.01146 25 7 H 1S -0.00106 -0.00358 0.00556 0.00604 -0.19841 26 8 H 1S 0.00107 0.00363 0.00553 0.00601 0.19840 27 9 H 1S -0.00018 0.00370 0.00152 -0.00402 0.07624 28 10 H 1S 0.00018 -0.00369 0.00156 -0.00402 -0.07617 29 11 C 1S -0.00285 -0.00009 0.00109 0.00915 0.01495 30 1PX 0.03144 0.02139 0.01593 0.00459 -0.01452 31 1PY -0.00390 -0.00230 -0.00026 0.00457 0.10414 32 1PZ 0.43904 0.33868 0.30871 0.26761 -0.00273 33 12 C 1S 0.00283 0.00008 0.00110 0.00916 -0.01497 34 1PX -0.03144 -0.02121 0.01618 0.00460 0.01457 35 1PY -0.00390 -0.00231 0.00029 -0.00456 0.10415 36 1PZ 0.43903 0.33520 -0.31248 -0.26763 -0.00274 37 13 H 1S 0.00068 -0.00319 0.00085 0.00114 -0.09212 38 14 H 1S -0.00075 0.00277 -0.00079 -0.00203 0.15334 39 15 H 1S -0.00067 0.00320 0.00081 0.00113 0.09206 40 16 H 1S 0.00076 -0.00276 -0.00077 -0.00204 -0.15333 26 27 28 29 30 V V V V V Eigenvalues -- 0.14658 0.15760 0.17100 0.19255 0.20047 1 1 C 1S 0.17170 -0.11802 0.15494 -0.27811 0.21042 2 1PX 0.39265 -0.16387 0.36034 0.15815 -0.21148 3 1PY -0.15148 0.12299 -0.02804 0.28416 -0.10604 4 1PZ 0.00584 -0.00674 0.01018 -0.01747 0.00339 5 2 C 1S -0.15737 0.38177 -0.19723 0.19033 -0.22535 6 1PX 0.39968 -0.17061 0.25988 0.01345 -0.23159 7 1PY -0.11780 -0.27592 -0.14045 0.12259 -0.07169 8 1PZ 0.03980 -0.00628 0.00772 0.01075 -0.01216 9 3 C 1S -0.15760 -0.38175 0.19725 0.19031 0.22574 10 1PX 0.39973 0.17044 -0.25982 0.01355 0.23200 11 1PY 0.11751 -0.27594 -0.14047 -0.12263 -0.07196 12 1PZ -0.03980 -0.00626 0.00769 -0.01076 -0.01222 13 4 C 1S 0.17173 0.11796 -0.15494 -0.27808 -0.21008 14 1PX 0.39272 0.16372 -0.36029 0.15818 0.21136 15 1PY 0.15148 0.12296 -0.02807 -0.28413 -0.10618 16 1PZ -0.00583 -0.00674 0.01019 0.01745 0.00342 17 5 C 1S -0.01025 0.18163 0.15349 0.17638 0.34072 18 1PX 0.12778 0.03525 -0.12021 0.35847 0.15391 19 1PY -0.01647 0.36511 0.37374 -0.11166 -0.03307 20 1PZ -0.00766 -0.02012 -0.01911 -0.00383 -0.00018 21 6 C 1S -0.01027 -0.18163 -0.15347 0.17642 -0.34051 22 1PX 0.12775 -0.03531 0.12026 0.35845 -0.15439 23 1PY 0.01645 0.36510 0.37376 0.11164 -0.03296 24 1PZ 0.00766 -0.02013 -0.01910 0.00383 -0.00018 25 7 H 1S 0.00628 -0.03563 -0.13273 -0.06721 -0.06689 26 8 H 1S 0.00620 0.03565 0.13271 -0.06721 0.06649 27 9 H 1S 0.16774 0.07609 -0.07809 0.13174 -0.15855 28 10 H 1S 0.16773 -0.07616 0.07812 0.13170 0.15794 29 11 C 1S -0.05335 0.06404 -0.03841 -0.12323 -0.16842 30 1PX 0.15081 -0.03527 -0.01827 0.07701 0.26123 31 1PY -0.01284 -0.01945 -0.05285 -0.17194 -0.14101 32 1PZ 0.00002 -0.00031 0.00356 -0.00189 -0.01698 33 12 C 1S -0.05337 -0.06400 0.03839 -0.12320 0.16815 34 1PX 0.15082 0.03517 0.01832 0.07695 -0.26072 35 1PY 0.01281 -0.01947 -0.05282 0.17192 -0.14074 36 1PZ -0.00002 -0.00032 0.00356 0.00188 -0.01695 37 13 H 1S -0.13957 -0.01093 0.10528 0.11092 -0.05414 38 14 H 1S 0.05624 -0.11066 -0.03976 -0.09008 -0.00879 39 15 H 1S -0.13960 0.01100 -0.10530 0.11094 0.05402 40 16 H 1S 0.05633 0.11064 0.03976 -0.09008 0.00874 31 32 33 34 35 V V V V V Eigenvalues -- 0.20147 0.21486 0.21792 0.22072 0.22224 1 1 C 1S -0.17927 -0.12883 -0.10467 0.24030 0.24815 2 1PX 0.03919 0.18391 -0.09904 0.02751 -0.07264 3 1PY -0.10665 0.07690 -0.31683 0.09928 0.15691 4 1PZ 0.01008 -0.00017 0.01271 -0.00404 -0.00935 5 2 C 1S -0.19170 -0.19742 0.12824 -0.11735 0.00918 6 1PX -0.19756 -0.23327 0.15562 0.06101 0.04617 7 1PY -0.12626 -0.12615 0.10357 -0.13441 0.04857 8 1PZ -0.02067 -0.00899 0.00745 0.00404 0.00187 9 3 C 1S -0.19126 0.19738 0.12825 -0.11732 -0.00897 10 1PX -0.19720 0.23325 0.15563 0.06099 -0.04624 11 1PY 0.12618 -0.12615 -0.10355 0.13445 0.04836 12 1PZ 0.02065 -0.00901 -0.00746 -0.00403 0.00187 13 4 C 1S -0.17969 0.12882 -0.10454 0.23995 -0.24852 14 1PX 0.03959 -0.18393 -0.09909 0.02758 0.07254 15 1PY 0.10640 0.07696 0.31671 -0.09896 0.15713 16 1PZ -0.01005 -0.00017 -0.01266 0.00400 -0.00933 17 5 C 1S -0.12910 -0.30588 -0.08685 -0.07844 -0.08882 18 1PX 0.24324 0.04386 -0.06909 -0.02635 0.26025 19 1PY 0.06918 0.11254 0.03244 0.07297 -0.10010 20 1PZ -0.00682 -0.00668 -0.00146 -0.00296 0.00248 21 6 C 1S -0.12980 0.30585 -0.08683 -0.07828 0.08888 22 1PX 0.24295 -0.04387 -0.06907 -0.02664 -0.26022 23 1PY -0.06924 0.11253 -0.03233 -0.07315 -0.10002 24 1PZ 0.00682 -0.00669 0.00145 0.00297 0.00248 25 7 H 1S 0.24073 0.02313 0.36324 -0.25751 -0.30967 26 8 H 1S 0.24084 -0.02307 0.36304 -0.25699 0.31013 27 9 H 1S 0.33496 0.30876 0.01568 0.06556 0.21773 28 10 H 1S 0.33530 -0.30875 0.01563 0.06529 -0.21778 29 11 C 1S 0.10921 -0.09391 -0.07763 -0.01887 0.01403 30 1PX -0.25965 0.27754 0.04926 -0.30280 -0.18254 31 1PY 0.15135 -0.15835 -0.30618 -0.24156 -0.19513 32 1PZ 0.01228 -0.01940 -0.00541 0.01678 0.01049 33 12 C 1S 0.10948 0.09382 -0.07759 -0.01891 -0.01392 34 1PX -0.26010 -0.27758 0.04926 -0.30263 0.18304 35 1PY -0.15162 -0.15850 0.30624 0.24120 -0.19535 36 1PZ -0.01231 -0.01940 0.00542 -0.01677 0.01052 37 13 H 1S 0.07999 -0.11868 0.13931 0.34411 0.24169 38 14 H 1S 0.05315 -0.06933 -0.24524 -0.21153 -0.21036 39 15 H 1S 0.08010 0.11872 0.13930 0.34382 -0.24222 40 16 H 1S 0.05319 0.06954 -0.24533 -0.21115 0.21051 36 37 38 39 40 V V V V V Eigenvalues -- 0.22530 0.22714 0.23029 0.23129 0.24273 1 1 C 1S 0.11086 -0.02014 -0.19986 -0.08168 -0.10532 2 1PX -0.19866 0.04984 -0.01983 0.17065 0.01035 3 1PY 0.09106 0.33544 -0.13751 0.01022 0.08554 4 1PZ -0.00732 -0.01591 0.00530 0.00516 -0.00286 5 2 C 1S 0.10012 0.03324 -0.08519 -0.14461 -0.00829 6 1PX -0.03181 -0.10735 -0.09710 -0.10487 -0.20811 7 1PY 0.06139 -0.05350 0.23253 -0.14230 -0.06831 8 1PZ -0.00345 -0.00267 -0.00364 -0.00912 -0.00832 9 3 C 1S 0.10015 -0.03306 0.08525 -0.14451 0.00824 10 1PX -0.03186 0.10736 0.09711 -0.10474 0.20808 11 1PY -0.06147 -0.05364 0.23249 0.14226 -0.06827 12 1PZ 0.00344 -0.00268 -0.00364 0.00912 -0.00832 13 4 C 1S 0.11087 0.02016 0.19992 -0.08162 0.10532 14 1PX -0.19865 -0.05011 0.01977 0.17060 -0.01033 15 1PY -0.09136 0.33548 -0.13758 -0.01019 0.08553 16 1PZ 0.00733 -0.01588 0.00529 -0.00515 -0.00286 17 5 C 1S -0.24895 -0.05371 0.06170 0.18372 -0.04229 18 1PX 0.08859 -0.34971 -0.11726 -0.01768 -0.11804 19 1PY 0.19820 -0.18087 0.07286 -0.14131 -0.00921 20 1PZ -0.01151 0.01317 -0.00225 0.00869 0.00141 21 6 C 1S -0.24895 0.05342 -0.06178 0.18374 0.04230 22 1PX 0.08826 0.34978 0.11729 -0.01760 0.11804 23 1PY -0.19800 -0.18109 0.07279 0.14132 -0.00920 24 1PZ 0.01150 0.01319 -0.00225 -0.00870 0.00141 25 7 H 1S -0.14377 -0.27407 0.23667 0.05835 0.01385 26 8 H 1S -0.14404 0.27410 -0.23678 0.05833 -0.01385 27 9 H 1S 0.30603 -0.29320 -0.09623 -0.18270 -0.05448 28 10 H 1S 0.30570 0.29353 0.09633 -0.18266 0.05448 29 11 C 1S 0.20104 0.07012 0.08159 0.38383 -0.39904 30 1PX 0.21387 0.08725 -0.11220 -0.02194 -0.15332 31 1PY -0.07828 -0.09462 -0.33638 -0.10246 -0.00192 32 1PZ -0.01321 -0.00732 0.00491 0.00009 0.00944 33 12 C 1S 0.20121 -0.06999 -0.08158 0.38388 0.39901 34 1PX 0.21385 -0.08694 0.11231 -0.02208 0.15323 35 1PY 0.07850 -0.09455 -0.33638 0.10236 -0.00197 36 1PZ 0.01323 -0.00732 0.00490 -0.00007 0.00947 37 13 H 1S -0.26120 -0.09341 0.16946 -0.18666 0.40928 38 14 H 1S -0.20203 -0.13905 -0.34726 -0.35757 0.25324 39 15 H 1S -0.26123 0.09312 -0.16954 -0.18662 -0.40922 40 16 H 1S -0.20234 0.13890 0.34727 -0.35752 -0.25318 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11380 2 1PX 0.01214 0.97903 3 1PY 0.06496 0.00219 1.07013 4 1PZ -0.00368 -0.00072 -0.00275 1.00646 5 2 C 1S 0.26913 0.41973 -0.23471 0.02022 1.08955 6 1PX -0.41692 -0.50950 0.31762 -0.03499 -0.00941 7 1PY 0.20839 0.29610 -0.06978 0.01325 -0.01435 8 1PZ -0.01963 -0.03325 0.02130 0.26641 -0.00170 9 3 C 1S -0.01199 -0.02066 0.01960 -0.00132 0.27513 10 1PX 0.00113 0.00330 0.01307 0.00020 0.00053 11 1PY -0.01684 -0.03258 0.02655 -0.00255 0.47287 12 1PZ -0.00054 -0.00185 0.00291 0.00732 0.00136 13 4 C 1S -0.02033 -0.00202 0.01381 -0.00022 -0.01199 14 1PX -0.00202 -0.01935 0.00175 -0.00771 -0.02066 15 1PY -0.01381 -0.00175 0.00659 -0.01341 -0.01961 16 1PZ 0.00022 0.00771 -0.01344 -0.26978 0.00132 17 5 C 1S 0.00170 0.00227 0.01304 -0.00107 -0.02466 18 1PX -0.00731 0.01017 -0.00883 0.00189 -0.01012 19 1PY -0.00448 0.02140 0.02048 -0.00052 -0.01620 20 1PZ 0.00060 -0.00106 -0.00255 -0.00064 -0.00202 21 6 C 1S 0.31785 -0.42661 -0.27070 0.00694 -0.00154 22 1PX 0.44425 -0.41842 -0.32716 -0.00406 -0.01880 23 1PY 0.24916 -0.32317 -0.06904 0.04605 -0.00026 24 1PZ -0.00761 -0.00401 0.04736 0.91968 0.00016 25 7 H 1S 0.56820 0.01270 0.79775 -0.03952 -0.01571 26 8 H 1S 0.00770 0.00055 -0.00270 -0.00021 0.03960 27 9 H 1S 0.03881 -0.04488 -0.02889 -0.00221 0.00571 28 10 H 1S -0.01852 0.01190 0.01303 -0.00007 0.05087 29 11 C 1S 0.02010 0.02805 -0.01796 0.00137 -0.01294 30 1PX -0.02270 -0.03162 0.01875 0.00337 0.00515 31 1PY 0.01822 0.02433 -0.01271 0.00185 -0.02809 32 1PZ 0.00724 0.00887 -0.00278 0.06673 -0.00110 33 12 C 1S -0.01998 -0.01394 -0.00713 0.00003 0.32928 34 1PX 0.02786 0.02552 -0.02099 -0.00126 -0.43355 35 1PY -0.01319 0.00626 -0.00570 0.00162 -0.28294 36 1PZ 0.00336 0.00363 0.00095 0.00544 -0.02859 37 13 H 1S 0.00427 0.00562 -0.00430 0.00138 -0.01742 38 14 H 1S -0.00755 -0.01136 0.00829 -0.00149 0.05376 39 15 H 1S 0.05529 0.06802 -0.02918 0.00181 -0.00696 40 16 H 1S -0.01994 -0.01908 0.01213 0.00020 -0.00816 6 7 8 9 10 6 1PX 0.94788 7 1PY 0.00318 0.94908 8 1PZ 0.00054 0.00097 0.95142 9 3 C 1S 0.00054 -0.47287 -0.00136 1.08956 10 1PX 0.08964 -0.00540 0.00375 -0.00942 0.94787 11 1PY 0.00540 -0.66036 -0.00532 0.01435 -0.00318 12 1PZ -0.00375 -0.00532 0.24547 0.00172 -0.00054 13 4 C 1S 0.00113 0.01684 0.00054 0.26912 -0.41691 14 1PX 0.00330 0.03259 0.00185 0.41973 -0.50949 15 1PY -0.01307 0.02656 0.00291 0.23472 -0.31763 16 1PZ -0.00020 -0.00255 0.00732 -0.02021 0.03497 17 5 C 1S 0.01875 0.00469 0.00142 -0.00154 0.00357 18 1PX 0.00089 0.00954 -0.00003 -0.01880 0.01934 19 1PY 0.02444 -0.01506 -0.00252 0.00026 -0.00925 20 1PZ 0.00074 0.00549 -0.05917 -0.00017 0.00164 21 6 C 1S 0.00357 -0.00188 0.00054 -0.02466 0.01875 22 1PX 0.01934 -0.01989 0.00312 -0.01012 0.00089 23 1PY 0.00925 0.00587 0.00089 0.01620 -0.02444 24 1PZ -0.00164 -0.00185 0.00598 0.00203 -0.00074 25 7 H 1S 0.02558 -0.00231 -0.00129 0.03960 0.00238 26 8 H 1S 0.00238 -0.06029 -0.00198 -0.01571 0.02558 27 9 H 1S -0.00665 0.00079 0.00009 0.05087 -0.06784 28 10 H 1S -0.06784 0.03232 -0.00381 0.00571 -0.00665 29 11 C 1S -0.00330 0.01635 0.00055 0.32928 0.42248 30 1PX -0.00055 -0.01760 0.00342 -0.43355 -0.38665 31 1PY 0.01123 0.03212 -0.00119 0.28292 0.33539 32 1PZ -0.00285 0.00210 0.01075 0.02862 0.07587 33 12 C 1S 0.42247 0.26529 0.02391 -0.01293 -0.00330 34 1PX -0.38663 -0.32834 -0.07755 0.00515 -0.00055 35 1PY -0.33540 -0.08071 -0.02366 0.02809 -0.01124 36 1PZ -0.07585 -0.02634 0.92385 0.00109 0.00284 37 13 H 1S -0.00043 0.02379 0.00046 -0.00697 -0.00111 38 14 H 1S 0.00264 -0.07604 -0.00054 -0.00816 -0.01753 39 15 H 1S -0.00110 -0.01824 0.00031 -0.01742 -0.00043 40 16 H 1S -0.01752 0.00768 -0.00054 0.05377 0.00264 11 12 13 14 15 11 1PY 0.94907 12 1PZ 0.00096 0.95141 13 4 C 1S -0.20839 0.01963 1.11380 14 1PX -0.29611 0.03324 0.01214 0.97903 15 1PY -0.06980 0.02128 -0.06496 -0.00219 1.07013 16 1PZ 0.01322 0.26640 0.00369 0.00072 -0.00274 17 5 C 1S 0.00188 -0.00054 0.31786 -0.42661 0.27070 18 1PX 0.01989 -0.00312 0.44426 -0.41841 0.32715 19 1PY 0.00587 0.00089 -0.24916 0.32317 -0.06904 20 1PZ -0.00184 0.00598 0.00762 0.00402 0.04728 21 6 C 1S -0.00469 -0.00141 0.00170 0.00227 -0.01304 22 1PX -0.00955 0.00003 -0.00731 0.01017 0.00883 23 1PY -0.01507 -0.00252 0.00448 -0.02140 0.02047 24 1PZ 0.00550 -0.05917 -0.00060 0.00106 -0.00256 25 7 H 1S 0.06029 0.00198 0.00770 0.00055 0.00270 26 8 H 1S 0.00231 0.00129 0.56821 0.01273 -0.79775 27 9 H 1S -0.03233 0.00381 -0.01852 0.01190 -0.01303 28 10 H 1S -0.00078 -0.00009 0.03881 -0.04488 0.02889 29 11 C 1S -0.26528 -0.02397 -0.01998 -0.01395 0.00713 30 1PX 0.32834 0.07757 0.02786 0.02553 0.02099 31 1PY -0.08070 -0.02366 0.01319 -0.00626 -0.00570 32 1PZ -0.02636 0.92385 -0.00337 -0.00364 0.00095 33 12 C 1S -0.01634 -0.00055 0.02010 0.02805 0.01796 34 1PX 0.01760 -0.00342 -0.02270 -0.03162 -0.01875 35 1PY 0.03212 -0.00118 -0.01822 -0.02434 -0.01271 36 1PZ 0.00209 0.01075 -0.00724 -0.00886 -0.00279 37 13 H 1S 0.01824 -0.00030 0.05529 0.06802 0.02918 38 14 H 1S -0.00767 0.00055 -0.01994 -0.01908 -0.01213 39 15 H 1S -0.02379 -0.00046 0.00427 0.00562 0.00430 40 16 H 1S 0.07604 0.00054 -0.00755 -0.01136 -0.00829 16 17 18 19 20 16 1PZ 1.00646 17 5 C 1S -0.00693 1.10715 18 1PX 0.00407 -0.06422 1.04552 19 1PY 0.04601 -0.02550 0.03469 0.99077 20 1PZ 0.91968 0.00234 -0.00219 -0.00051 0.99472 21 6 C 1S 0.00107 0.26317 0.01094 0.47471 -0.02448 22 1PX -0.00190 0.01094 0.08379 0.00209 -0.00115 23 1PY -0.00052 -0.47471 -0.00209 -0.67330 0.05093 24 1PZ -0.00064 0.02449 0.00115 0.05095 0.30183 25 7 H 1S 0.00021 0.04871 0.00317 0.07534 -0.00514 26 8 H 1S 0.03944 -0.01685 -0.01582 0.00329 -0.00093 27 9 H 1S 0.00007 0.57134 -0.70857 -0.36619 0.02894 28 10 H 1S 0.00222 -0.01915 -0.00192 -0.02387 0.00041 29 11 C 1S -0.00003 0.02291 0.02891 -0.01536 0.00401 30 1PX 0.00126 -0.02490 -0.02893 0.01789 -0.01895 31 1PY 0.00162 0.00930 0.01443 -0.00745 0.00230 32 1PZ 0.00544 0.00506 0.00354 -0.01578 -0.22926 33 12 C 1S -0.00137 0.00393 0.00162 0.00013 0.00089 34 1PX -0.00338 -0.00618 -0.00151 -0.00286 0.00136 35 1PY 0.00185 -0.00519 -0.00187 -0.00260 -0.00073 36 1PZ 0.06673 -0.00065 -0.00016 -0.00074 -0.01148 37 13 H 1S -0.00181 -0.00719 -0.01104 0.00420 -0.00187 38 14 H 1S -0.00020 0.00482 0.00624 -0.00091 0.00080 39 15 H 1S -0.00137 -0.00209 -0.00032 -0.00312 0.00082 40 16 H 1S 0.00149 -0.00148 -0.00152 0.00127 -0.00108 21 22 23 24 25 21 6 C 1S 1.10715 22 1PX -0.06422 1.04552 23 1PY 0.02550 -0.03469 0.99077 24 1PZ -0.00234 0.00219 -0.00052 0.99472 25 7 H 1S -0.01685 -0.01582 -0.00329 0.00092 0.84921 26 8 H 1S 0.04871 0.00317 -0.07534 0.00515 0.01174 27 9 H 1S -0.01915 -0.00192 0.02387 -0.00042 -0.01328 28 10 H 1S 0.57135 -0.70857 0.36619 -0.02896 -0.01494 29 11 C 1S 0.00393 0.00162 -0.00013 -0.00089 -0.00725 30 1PX -0.00618 -0.00151 0.00286 -0.00136 0.00688 31 1PY 0.00519 0.00188 -0.00260 -0.00073 -0.00748 32 1PZ 0.00065 0.00016 -0.00075 -0.01149 -0.00235 33 12 C 1S 0.02291 0.02892 0.01536 -0.00400 -0.01062 34 1PX -0.02490 -0.02893 -0.01789 0.01896 0.00507 35 1PY -0.00930 -0.01443 -0.00745 0.00230 0.00924 36 1PZ -0.00506 -0.00354 -0.01579 -0.22927 0.00585 37 13 H 1S -0.00209 -0.00032 0.00312 -0.00082 -0.00339 38 14 H 1S -0.00148 -0.00152 -0.00127 0.00108 0.00981 39 15 H 1S -0.00719 -0.01104 -0.00420 0.00187 0.00435 40 16 H 1S 0.00482 0.00624 0.00091 -0.00081 0.01930 26 27 28 29 30 26 8 H 1S 0.84921 27 9 H 1S -0.01494 0.85386 28 10 H 1S -0.01328 -0.01092 0.85386 29 11 C 1S -0.01061 -0.00682 0.00532 1.12367 30 1PX 0.00507 0.01066 -0.00566 0.05142 1.07553 31 1PY -0.00924 -0.00355 0.00316 -0.03327 0.05262 32 1PZ -0.00584 -0.00206 0.00114 -0.00262 -0.00260 33 12 C 1S -0.00725 0.00533 -0.00682 -0.02067 -0.01371 34 1PX 0.00688 -0.00566 0.01066 -0.01371 -0.02260 35 1PY 0.00748 -0.00316 0.00355 0.01363 0.00844 36 1PZ 0.00235 -0.00114 0.00206 0.00475 -0.02378 37 13 H 1S 0.00435 0.01168 0.00069 0.55490 0.72744 38 14 H 1S 0.01930 -0.00425 -0.00059 0.55661 -0.02327 39 15 H 1S -0.00339 0.00069 0.01168 0.00088 0.00180 40 16 H 1S 0.00981 -0.00059 -0.00425 0.00735 0.00633 31 32 33 34 35 31 1PY 1.11889 32 1PZ -0.00289 1.04804 33 12 C 1S -0.01364 -0.00474 1.12367 34 1PX -0.00844 0.02378 0.05143 1.07554 35 1PY 0.00431 0.00496 0.03327 -0.05261 1.11888 36 1PZ 0.00496 -0.27703 0.00260 0.00261 -0.00289 37 13 H 1S 0.35199 -0.04155 0.00088 0.00180 -0.01301 38 14 H 1S -0.80881 -0.00305 0.00736 0.00632 -0.00322 39 15 H 1S 0.01301 0.00242 0.55491 0.72745 -0.35196 40 16 H 1S 0.00322 0.00121 0.55661 -0.02330 0.80881 36 37 38 39 40 36 1PZ 1.04804 37 13 H 1S -0.00242 0.84170 38 14 H 1S -0.00121 0.00498 0.84358 39 15 H 1S 0.04158 0.04236 -0.00133 0.84170 40 16 H 1S 0.00308 -0.00133 0.00578 0.00497 0.84358 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11380 2 1PX 0.00000 0.97903 3 1PY 0.00000 0.00000 1.07013 4 1PZ 0.00000 0.00000 0.00000 1.00646 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08955 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.94788 7 1PY 0.00000 0.94908 8 1PZ 0.00000 0.00000 0.95142 9 3 C 1S 0.00000 0.00000 0.00000 1.08956 10 1PX 0.00000 0.00000 0.00000 0.00000 0.94787 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.94907 12 1PZ 0.00000 0.95141 13 4 C 1S 0.00000 0.00000 1.11380 14 1PX 0.00000 0.00000 0.00000 0.97903 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07013 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.00646 17 5 C 1S 0.00000 1.10715 18 1PX 0.00000 0.00000 1.04552 19 1PY 0.00000 0.00000 0.00000 0.99077 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99472 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10715 22 1PX 0.00000 1.04552 23 1PY 0.00000 0.00000 0.99077 24 1PZ 0.00000 0.00000 0.00000 0.99472 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84921 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84921 27 9 H 1S 0.00000 0.85386 28 10 H 1S 0.00000 0.00000 0.85386 29 11 C 1S 0.00000 0.00000 0.00000 1.12367 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07553 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.11889 32 1PZ 0.00000 1.04804 33 12 C 1S 0.00000 0.00000 1.12367 34 1PX 0.00000 0.00000 0.00000 1.07554 35 1PY 0.00000 0.00000 0.00000 0.00000 1.11888 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.04804 37 13 H 1S 0.00000 0.84170 38 14 H 1S 0.00000 0.00000 0.84358 39 15 H 1S 0.00000 0.00000 0.00000 0.84170 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84358 Gross orbital populations: 1 1 1 C 1S 1.11380 2 1PX 0.97903 3 1PY 1.07013 4 1PZ 1.00646 5 2 C 1S 1.08955 6 1PX 0.94788 7 1PY 0.94908 8 1PZ 0.95142 9 3 C 1S 1.08956 10 1PX 0.94787 11 1PY 0.94907 12 1PZ 0.95141 13 4 C 1S 1.11380 14 1PX 0.97903 15 1PY 1.07013 16 1PZ 1.00646 17 5 C 1S 1.10715 18 1PX 1.04552 19 1PY 0.99077 20 1PZ 0.99472 21 6 C 1S 1.10715 22 1PX 1.04552 23 1PY 0.99077 24 1PZ 0.99472 25 7 H 1S 0.84921 26 8 H 1S 0.84921 27 9 H 1S 0.85386 28 10 H 1S 0.85386 29 11 C 1S 1.12367 30 1PX 1.07553 31 1PY 1.11889 32 1PZ 1.04804 33 12 C 1S 1.12367 34 1PX 1.07554 35 1PY 1.11888 36 1PZ 1.04804 37 13 H 1S 0.84170 38 14 H 1S 0.84358 39 15 H 1S 0.84170 40 16 H 1S 0.84358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169429 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937930 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937923 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169422 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138164 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138160 7 H 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 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849209 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849208 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853862 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853862 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366136 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.366130 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.841703 0.000000 0.000000 0.000000 14 H 0.000000 0.843583 0.000000 0.000000 15 H 0.000000 0.000000 0.841698 0.000000 16 H 0.000000 0.000000 0.000000 0.843580 Mulliken charges: 1 1 C -0.169429 2 C 0.062070 3 C 0.062077 4 C -0.169422 5 C -0.138164 6 C -0.138160 7 H 0.150791 8 H 0.150792 9 H 0.146138 10 H 0.146138 11 C -0.366136 12 C -0.366130 13 H 0.158297 14 H 0.156417 15 H 0.158302 16 H 0.156420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018637 2 C 0.062070 3 C 0.062077 4 C -0.018630 5 C 0.007974 6 C 0.007978 11 C -0.051422 12 C -0.051408 APT charges: 1 1 C -0.193521 2 C 0.072284 3 C 0.072283 4 C -0.193509 5 C -0.153386 6 C -0.153378 7 H 0.172991 8 H 0.172992 9 H 0.178309 10 H 0.178309 11 C -0.463582 12 C -0.463573 13 H 0.165825 14 H 0.221041 15 H 0.165827 16 H 0.221039 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020530 2 C 0.072284 3 C 0.072283 4 C -0.020518 5 C 0.024923 6 C 0.024931 11 C -0.076716 12 C -0.076706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2486 Y= 0.0000 Z= 0.0000 Tot= 0.2486 N-N= 1.866726101482D+02 E-N=-3.231424968016D+02 KE=-2.480825859678D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086388 -1.081365 2 O -1.009263 -0.999984 3 O -0.986818 -0.982628 4 O -0.899700 -0.888794 5 O -0.832798 -0.832082 6 O -0.763982 -0.752211 7 O -0.716759 -0.712598 8 O -0.625512 -0.604269 9 O -0.602054 -0.556353 10 O -0.589521 -0.589912 11 O -0.524719 -0.506002 12 O -0.520376 -0.476341 13 O -0.503962 -0.506429 14 O -0.489082 -0.473001 15 O -0.483737 -0.467965 16 O -0.445120 -0.422633 17 O -0.423443 -0.419377 18 O -0.396188 -0.399725 19 O -0.394658 -0.394762 20 O -0.315859 -0.337700 21 V -0.024879 -0.290945 22 V 0.042026 -0.252202 23 V 0.042281 -0.247935 24 V 0.097999 -0.215862 25 V 0.143742 -0.196608 26 V 0.146581 -0.192278 27 V 0.157599 -0.207681 28 V 0.170996 -0.177338 29 V 0.192550 -0.180270 30 V 0.200475 -0.188931 31 V 0.201466 -0.206442 32 V 0.214862 -0.188776 33 V 0.217921 -0.200809 34 V 0.220716 -0.217595 35 V 0.222235 -0.214238 36 V 0.225300 -0.214767 37 V 0.227137 -0.182360 38 V 0.230294 -0.198152 39 V 0.231289 -0.222173 40 V 0.242733 -0.220040 Total kinetic energy from orbitals=-2.480825859678D+01 Exact polarizability: 107.193 0.000 101.652 -0.001 1.419 13.345 Approx polarizability: 84.624 0.000 65.303 -0.001 0.441 8.626 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 --- -0.3165 -0.0926 -0.0273 1.3674 1.5296 2.7003 Low frequencies --- 16.9638 194.2410 336.4345 Diagonal vibrational polarizability: 2.8336327 2.6709568 10.7866506 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 -- 16.9575 194.2410 336.4345 Red. masses -- 3.1297 3.1794 2.5215 Frc consts -- 0.0005 0.0707 0.1682 IR Inten -- 0.0014 0.8212 0.0645 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.18 0.00 0.00 0.18 -0.03 0.03 0.00 2 6 0.00 0.00 0.01 0.00 0.01 0.15 -0.06 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.01 0.15 -0.06 0.00 0.00 4 6 0.01 0.01 0.18 0.00 0.00 0.18 -0.03 -0.03 0.00 5 6 0.01 0.01 0.12 0.00 -0.01 -0.16 -0.02 0.00 0.01 6 6 0.01 -0.01 -0.12 0.00 -0.01 -0.16 -0.02 0.00 -0.01 7 1 0.01 -0.02 -0.35 -0.01 0.01 0.40 -0.02 0.02 -0.01 8 1 0.01 0.02 0.35 0.01 0.01 0.40 -0.02 -0.02 0.01 9 1 0.01 0.01 0.24 -0.01 -0.02 -0.34 -0.03 0.01 0.03 10 1 0.01 -0.01 -0.24 0.01 -0.02 -0.34 -0.03 -0.01 -0.03 11 6 -0.01 0.00 -0.23 -0.02 0.00 -0.13 0.09 0.23 0.01 12 6 -0.01 0.00 0.23 0.02 0.00 -0.13 0.09 -0.23 -0.01 13 1 -0.02 0.01 -0.40 -0.03 0.00 -0.28 -0.01 0.49 0.02 14 1 -0.01 0.00 -0.25 -0.03 0.01 -0.22 0.36 0.24 0.00 15 1 -0.02 -0.01 0.40 0.03 0.00 -0.28 -0.01 -0.49 -0.02 16 1 -0.01 0.00 0.25 0.03 0.01 -0.22 0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.5494 407.2618 420.4104 Red. masses -- 2.0952 2.3070 2.9488 Frc consts -- 0.1844 0.2254 0.3071 IR Inten -- 0.0040 8.4415 2.6267 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.04 -0.03 -0.11 -0.06 0.01 -0.04 2 6 0.00 0.00 0.10 0.02 -0.03 0.19 0.03 0.18 0.04 3 6 0.00 0.00 -0.10 -0.02 -0.03 0.19 -0.03 0.18 0.04 4 6 0.00 0.00 -0.09 -0.04 -0.03 -0.11 0.06 0.01 -0.04 5 6 0.00 0.01 0.17 -0.02 0.01 0.04 0.00 -0.12 0.02 6 6 0.00 -0.01 -0.17 0.02 0.01 0.04 0.00 -0.12 0.02 7 1 0.00 0.00 0.10 0.07 -0.04 -0.43 -0.21 0.01 -0.14 8 1 0.00 0.00 -0.10 -0.07 -0.04 -0.43 0.21 0.01 -0.14 9 1 0.01 0.03 0.58 -0.04 0.04 -0.02 0.03 -0.18 0.00 10 1 0.01 -0.03 -0.58 0.04 0.04 -0.02 -0.03 -0.18 0.00 11 6 0.00 -0.01 0.03 0.01 0.04 -0.06 -0.17 -0.03 0.00 12 6 0.00 0.01 -0.03 -0.01 0.04 -0.06 0.17 -0.03 0.00 13 1 0.02 -0.02 0.30 -0.01 0.12 0.12 -0.06 -0.30 0.04 14 1 -0.02 -0.01 -0.13 0.08 0.04 -0.46 -0.46 -0.04 -0.07 15 1 0.02 0.02 -0.30 0.01 0.12 0.12 0.06 -0.30 0.04 16 1 -0.02 0.01 0.13 -0.08 0.04 -0.46 0.46 -0.04 -0.07 7 8 9 A A A Frequencies -- 476.7766 553.2132 576.4866 Red. masses -- 4.5150 6.4794 1.0734 Frc consts -- 0.6047 1.1683 0.2102 IR Inten -- 0.8073 0.8361 12.2701 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.11 0.03 0.05 0.34 0.01 0.00 0.00 0.02 2 6 0.19 0.01 -0.07 -0.16 0.02 -0.01 0.00 0.00 -0.05 3 6 -0.19 0.01 -0.07 -0.16 -0.02 0.01 0.00 0.00 -0.05 4 6 -0.17 -0.11 0.03 0.05 -0.34 -0.01 0.00 0.00 0.02 5 6 -0.17 -0.11 0.00 0.28 -0.02 0.02 0.00 0.00 -0.01 6 6 0.17 -0.11 0.00 0.28 0.02 -0.02 0.00 0.00 -0.01 7 1 0.08 -0.09 0.12 0.03 0.33 0.08 -0.01 0.01 0.25 8 1 -0.08 -0.09 0.12 0.03 -0.33 -0.08 0.01 0.01 0.25 9 1 -0.23 0.04 0.02 0.15 0.20 0.04 0.00 0.00 0.11 10 1 0.23 0.04 0.02 0.15 -0.20 -0.04 0.00 0.00 0.11 11 6 -0.11 0.16 0.02 -0.16 0.02 0.01 0.00 0.00 0.01 12 6 0.11 0.16 0.02 -0.16 -0.02 -0.01 0.00 0.00 0.01 13 1 -0.20 0.38 -0.03 -0.17 0.02 -0.10 0.03 0.00 0.48 14 1 0.13 0.17 0.15 -0.15 0.02 0.11 -0.03 0.00 -0.43 15 1 0.20 0.38 -0.03 -0.17 -0.02 0.10 -0.03 0.00 0.48 16 1 -0.13 0.17 0.15 -0.15 -0.02 -0.11 0.03 0.00 -0.43 10 11 12 A A A Frequencies -- 595.5489 707.5145 804.8432 Red. masses -- 1.1286 2.6694 1.3030 Frc consts -- 0.2358 0.7873 0.4973 IR Inten -- 0.0617 0.0702 70.5201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.05 0.00 0.00 -0.02 0.01 0.03 0.07 2 6 -0.01 0.00 0.03 -0.01 0.00 0.26 -0.01 0.00 -0.06 3 6 -0.01 0.00 -0.03 -0.01 0.00 -0.26 0.01 0.00 -0.06 4 6 0.00 -0.01 0.05 0.00 0.00 0.02 -0.01 0.03 0.07 5 6 0.01 0.00 -0.04 0.00 0.00 -0.07 -0.03 -0.01 0.05 6 6 0.01 0.00 0.04 0.00 0.00 0.07 0.03 -0.01 0.05 7 1 0.01 0.00 -0.20 0.02 -0.02 -0.48 0.00 0.00 -0.32 8 1 0.01 0.00 0.20 0.02 0.02 0.48 0.00 0.00 -0.32 9 1 0.01 0.00 -0.12 0.00 0.00 -0.06 -0.04 -0.04 -0.59 10 1 0.01 0.00 0.12 0.00 0.00 0.06 0.04 -0.04 -0.59 11 6 -0.01 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 0.00 12 6 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.00 13 1 0.02 0.01 0.48 0.00 -0.01 -0.08 0.03 -0.02 0.15 14 1 -0.03 0.01 -0.45 0.01 0.00 0.43 0.01 -0.01 -0.06 15 1 0.02 -0.01 -0.48 0.00 0.01 0.08 -0.03 -0.02 0.15 16 1 -0.03 -0.01 0.45 0.01 0.00 -0.43 -0.01 -0.01 -0.06 13 14 15 A A A Frequencies -- 818.2311 836.9224 895.6772 Red. masses -- 5.2212 3.4433 1.5251 Frc consts -- 2.0596 1.4210 0.7209 IR Inten -- 4.3745 0.7286 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.20 0.04 -0.12 0.16 -0.01 0.00 0.00 0.10 2 6 0.12 -0.01 -0.03 0.05 0.16 0.00 0.00 0.00 -0.08 3 6 -0.12 -0.01 -0.03 0.05 -0.16 0.00 0.00 0.00 0.08 4 6 0.07 -0.20 0.04 -0.12 -0.16 0.01 0.00 0.00 -0.10 5 6 0.29 0.15 0.01 -0.06 -0.02 0.00 0.00 0.00 -0.08 6 6 -0.29 0.15 0.01 -0.06 0.02 0.00 0.00 0.00 0.08 7 1 0.09 -0.20 -0.13 -0.26 0.15 -0.04 0.01 -0.03 -0.56 8 1 -0.09 -0.20 -0.13 -0.26 -0.15 0.04 0.01 0.03 0.56 9 1 0.30 0.03 -0.23 -0.14 0.11 0.01 0.01 0.02 0.39 10 1 -0.30 0.03 -0.23 -0.14 -0.11 -0.01 0.01 -0.02 -0.39 11 6 -0.14 0.05 0.01 0.12 -0.15 -0.01 0.00 0.00 0.00 12 6 0.14 0.05 0.01 0.12 0.15 0.01 0.00 0.00 0.00 13 1 -0.20 0.21 0.10 0.03 0.11 -0.01 0.00 -0.01 -0.10 14 1 -0.01 0.06 -0.01 0.49 -0.13 -0.02 -0.02 0.00 -0.06 15 1 0.20 0.21 0.10 0.03 -0.11 0.01 0.00 0.01 0.10 16 1 0.01 0.06 -0.01 0.49 0.13 0.02 -0.02 0.00 0.06 16 17 18 A A A Frequencies -- 952.1621 953.9144 958.9051 Red. masses -- 1.5669 1.5639 1.4509 Frc consts -- 0.8370 0.8385 0.7861 IR Inten -- 6.0585 2.7032 0.0588 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.01 0.05 -0.10 0.00 0.00 0.00 -0.11 2 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 3 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 4 6 0.05 0.08 -0.01 -0.05 -0.10 0.00 0.00 0.00 -0.11 5 6 0.04 0.02 -0.01 0.00 0.03 0.01 0.00 0.00 0.08 6 6 0.04 -0.02 0.01 0.00 0.02 0.01 0.00 0.00 0.08 7 1 0.05 -0.07 0.00 0.11 -0.08 0.05 -0.02 0.03 0.54 8 1 0.06 0.07 0.00 -0.11 -0.08 0.05 0.02 0.03 0.54 9 1 0.08 -0.05 0.02 -0.08 0.16 -0.05 0.00 -0.04 -0.42 10 1 0.08 0.05 -0.02 0.08 0.16 -0.05 0.00 -0.04 -0.42 11 6 -0.09 -0.08 0.00 0.07 0.08 0.00 -0.01 -0.01 0.01 12 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.01 -0.01 0.01 13 1 -0.27 0.45 0.02 0.25 -0.41 -0.02 -0.03 0.04 -0.10 14 1 0.43 -0.04 -0.01 -0.42 0.04 0.02 0.03 0.00 -0.03 15 1 -0.27 -0.44 -0.02 -0.25 -0.42 -0.02 0.03 0.04 -0.10 16 1 0.42 0.04 0.01 0.43 0.04 0.02 -0.03 0.00 -0.03 19 20 21 A A A Frequencies -- 983.7156 1029.1166 1036.7397 Red. masses -- 1.6674 1.3926 1.3613 Frc consts -- 0.9507 0.8690 0.8621 IR Inten -- 0.0001 0.3537 187.2133 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.04 3 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.04 4 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.01 5 6 0.00 -0.01 -0.14 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.14 0.00 0.00 0.01 0.00 0.00 0.00 7 1 -0.01 0.02 0.37 0.00 0.00 0.06 0.00 0.00 0.07 8 1 -0.01 -0.02 -0.37 0.00 0.00 -0.06 0.00 0.00 0.07 9 1 0.01 0.03 0.57 0.00 0.00 0.02 0.00 0.00 -0.01 10 1 0.01 -0.03 -0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 11 6 0.00 0.00 -0.01 0.01 0.00 0.12 -0.01 0.00 -0.12 12 6 0.00 0.00 0.01 0.01 0.00 -0.12 0.01 0.00 -0.12 13 1 0.01 -0.01 0.07 -0.03 0.01 -0.49 0.03 0.00 0.49 14 1 0.00 0.00 0.05 -0.02 0.00 -0.49 0.03 0.00 0.49 15 1 0.01 0.01 -0.07 -0.03 -0.01 0.49 -0.03 0.00 0.49 16 1 0.00 0.00 -0.05 -0.02 0.00 0.49 -0.03 0.00 0.49 22 23 24 A A A Frequencies -- 1098.7580 1163.3987 1194.3066 Red. masses -- 1.8783 1.4188 1.0637 Frc consts -- 1.3360 1.1314 0.8939 IR Inten -- 3.3485 16.1191 3.3926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 2 6 -0.01 0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 3 6 -0.01 -0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 4 6 -0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 5 6 0.09 0.16 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.09 -0.16 0.01 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.58 -0.06 -0.01 -0.32 -0.05 0.00 0.30 -0.01 0.01 8 1 -0.58 0.06 0.01 0.32 -0.05 0.00 0.30 0.01 -0.01 9 1 -0.03 0.34 -0.01 -0.26 0.50 -0.02 -0.29 0.56 -0.02 10 1 -0.03 -0.34 0.01 0.26 0.50 -0.02 -0.29 -0.56 0.02 11 6 0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 12 6 0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 13 1 0.03 -0.04 -0.01 -0.04 0.08 0.01 -0.02 0.04 0.00 14 1 -0.07 0.01 0.00 0.23 -0.03 -0.01 0.04 0.00 0.00 15 1 0.03 0.04 0.01 0.04 0.08 0.01 -0.02 -0.04 0.00 16 1 -0.07 -0.01 0.00 -0.23 -0.03 -0.01 0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1267.4389 1314.8051 1330.5101 Red. masses -- 1.3570 1.2506 1.1744 Frc consts -- 1.2843 1.2738 1.2249 IR Inten -- 0.0162 7.3960 32.9485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 2 6 0.07 -0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 3 6 -0.07 -0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 4 6 0.01 0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 5 6 0.00 0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 6 6 0.00 0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 7 1 -0.67 0.04 -0.02 -0.16 -0.02 0.00 -0.21 0.02 0.00 8 1 0.67 0.04 -0.02 0.16 -0.02 0.00 -0.21 -0.02 0.00 9 1 0.00 0.04 0.00 0.17 -0.33 0.02 -0.06 0.04 0.00 10 1 0.00 0.04 0.00 -0.17 -0.33 0.02 -0.06 -0.04 0.00 11 6 0.01 0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 12 6 -0.01 0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 13 1 0.04 -0.08 0.00 0.14 -0.34 -0.01 -0.18 0.46 0.01 14 1 -0.14 0.02 0.01 0.43 0.01 -0.02 -0.44 -0.02 0.03 15 1 -0.04 -0.08 0.00 -0.14 -0.34 -0.01 -0.18 -0.46 -0.01 16 1 0.14 0.02 0.01 -0.43 0.01 -0.02 -0.44 0.02 -0.03 28 29 30 A A A Frequencies -- 1354.4288 1377.8202 1414.5240 Red. masses -- 1.5147 1.7677 6.0087 Frc consts -- 1.6371 1.9772 7.0836 IR Inten -- 2.1215 4.1607 23.2127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.01 2 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 -0.01 3 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.01 4 6 0.08 0.05 0.00 -0.06 0.01 0.00 0.19 0.13 -0.01 5 6 0.03 -0.05 0.00 0.02 0.12 -0.01 0.00 -0.21 0.01 6 6 -0.03 -0.05 0.00 0.02 -0.12 0.01 0.00 0.21 -0.01 7 1 0.20 0.03 0.00 0.53 -0.03 0.01 -0.08 -0.06 0.00 8 1 -0.20 0.03 0.00 0.53 0.03 -0.01 -0.08 0.06 0.00 9 1 -0.15 0.32 -0.01 0.12 -0.12 0.01 -0.24 0.36 -0.02 10 1 0.15 0.32 -0.01 0.12 0.12 -0.01 -0.24 -0.36 0.02 11 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 12 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 13 1 0.15 -0.41 -0.01 -0.04 0.19 0.00 0.06 -0.12 0.00 14 1 0.34 0.04 -0.02 -0.34 -0.04 0.02 -0.23 -0.02 0.01 15 1 -0.15 -0.41 -0.01 -0.04 -0.19 0.00 0.06 0.12 0.00 16 1 -0.34 0.04 -0.02 -0.34 0.04 -0.02 -0.23 0.02 -0.01 31 32 33 A A A Frequencies -- 1715.8573 1748.8588 1749.3132 Red. masses -- 10.1015 9.4648 9.7351 Frc consts -- 17.5227 17.0557 17.5520 IR Inten -- 0.3271 0.9410 1.3423 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.18 0.00 0.22 0.10 0.00 0.10 0.08 0.00 2 6 -0.14 -0.07 -0.01 0.26 0.14 0.01 0.40 0.33 0.02 3 6 -0.14 0.07 0.01 -0.35 0.22 0.02 0.32 -0.28 -0.02 4 6 0.40 -0.18 0.00 -0.24 0.12 0.00 0.04 -0.05 0.00 5 6 -0.31 0.30 -0.01 0.27 -0.16 0.00 -0.07 0.08 0.00 6 6 -0.31 -0.30 0.01 -0.24 -0.13 0.00 -0.14 -0.12 0.00 7 1 -0.04 0.17 -0.01 0.02 0.10 0.00 0.12 0.09 0.00 8 1 -0.04 -0.17 0.01 -0.05 0.12 0.00 0.11 -0.06 0.00 9 1 -0.22 0.05 0.00 0.05 0.19 -0.01 -0.07 0.02 0.00 10 1 -0.22 -0.05 0.00 -0.03 0.19 -0.01 -0.09 0.03 0.00 11 6 0.07 -0.06 0.00 0.31 -0.19 -0.02 -0.27 0.19 0.02 12 6 0.07 0.06 0.00 -0.24 -0.14 -0.01 -0.34 -0.23 -0.02 13 1 0.03 0.01 0.00 0.18 0.10 -0.01 -0.16 -0.08 0.01 14 1 0.01 -0.06 0.00 -0.03 -0.19 0.00 -0.03 0.17 0.01 15 1 0.03 -0.01 0.00 -0.14 0.08 -0.01 -0.20 0.11 -0.01 16 1 0.01 0.06 0.00 0.04 -0.14 0.00 -0.02 -0.21 0.00 34 35 36 A A A Frequencies -- 1766.1059 2727.1622 2727.3974 Red. masses -- 9.8002 1.0942 1.0956 Frc consts -- 18.0102 4.7946 4.8019 IR Inten -- 0.0315 38.2878 41.9929 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.13 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 -0.30 -0.12 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.30 -0.12 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.34 0.13 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 0.28 -0.17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 0.15 -0.01 0.00 0.09 0.00 0.00 0.07 0.00 8 1 0.10 0.15 -0.01 0.00 0.09 0.00 0.00 -0.07 0.00 9 1 0.03 0.19 -0.01 -0.03 -0.02 0.00 0.01 0.01 0.00 10 1 -0.03 0.19 -0.01 0.03 -0.02 0.00 0.01 -0.01 0.00 11 6 -0.19 0.12 0.01 0.04 0.05 0.00 -0.04 -0.05 0.00 12 6 0.19 0.12 0.01 -0.04 0.05 0.00 -0.04 0.05 0.00 13 1 -0.10 -0.05 0.00 -0.49 -0.18 0.03 0.48 0.17 -0.03 14 1 0.02 0.13 0.00 0.04 -0.47 0.00 -0.04 0.46 0.00 15 1 0.10 -0.05 0.00 0.48 -0.17 0.03 0.50 -0.18 0.03 16 1 -0.02 0.13 0.00 -0.04 -0.46 0.00 -0.04 -0.47 0.00 37 38 39 A A A Frequencies -- 2745.0899 2748.7206 2755.6891 Red. masses -- 1.0700 1.0693 1.0734 Frc consts -- 4.7507 4.7599 4.8024 IR Inten -- 95.6819 39.8763 100.0355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 5 6 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.04 -0.02 0.00 6 6 -0.03 0.01 0.00 -0.03 0.01 0.00 0.04 -0.02 0.00 7 1 0.01 0.54 -0.03 0.01 0.60 -0.03 0.01 0.44 -0.02 8 1 -0.01 0.54 -0.03 0.01 -0.60 0.03 -0.01 0.45 -0.02 9 1 -0.40 -0.20 0.02 0.32 0.16 -0.01 0.49 0.24 -0.02 10 1 0.40 -0.20 0.02 0.32 -0.16 0.01 -0.49 0.24 -0.02 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.06 0.02 0.00 -0.06 -0.02 0.00 0.05 0.02 0.00 14 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 15 1 -0.06 0.02 0.00 -0.06 0.02 0.00 -0.05 0.02 0.00 16 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 2764.4933 2782.0298 2789.0274 Red. masses -- 1.0802 1.0544 1.0545 Frc consts -- 4.8641 4.8080 4.8328 IR Inten -- 189.2653 238.2044 116.6434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 -0.01 -0.35 0.02 0.00 0.02 0.00 0.00 0.06 0.00 8 1 -0.01 0.35 -0.02 0.00 0.02 0.00 0.00 -0.07 0.00 9 1 0.54 0.27 -0.02 0.03 0.02 0.00 -0.06 -0.03 0.00 10 1 0.54 -0.27 0.02 -0.03 0.02 0.00 -0.06 0.03 0.00 11 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 12 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 13 1 0.07 0.03 0.00 -0.43 -0.19 0.03 0.43 0.19 -0.02 14 1 0.00 -0.06 0.00 -0.01 0.52 0.00 0.01 -0.52 0.00 15 1 0.07 -0.03 0.00 0.43 -0.19 0.03 0.42 -0.18 0.02 16 1 0.00 0.06 0.00 0.01 0.52 0.00 0.01 0.52 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 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 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 561.33563 766.041011325.04489 X 1.00000 -0.00001 0.00000 Y 0.00001 1.00000 -0.00039 Z 0.00000 0.00039 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15430 0.11307 0.06537 Rotational constants (GHZ): 3.21508 2.35593 1.36202 Zero-point vibrational energy 325847.0 (Joules/Mol) 77.87929 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.40 279.47 484.05 556.16 585.96 (Kelvin) 604.88 685.97 795.95 829.43 856.86 1017.95 1157.99 1177.25 1204.14 1288.68 1369.95 1372.47 1379.65 1415.35 1480.67 1491.64 1580.87 1673.87 1718.34 1823.56 1891.71 1914.30 1948.72 1982.37 2035.18 2468.73 2516.21 2516.87 2541.03 3923.77 3924.11 3949.57 3954.79 3964.82 3977.48 4002.72 4012.78 Zero-point correction= 0.124109 (Hartree/Particle) Thermal correction to Energy= 0.131219 Thermal correction to Enthalpy= 0.132163 Thermal correction to Gibbs Free Energy= 0.091767 Sum of electronic and zero-point Energies= 0.211401 Sum of electronic and thermal Energies= 0.218511 Sum of electronic and thermal Enthalpies= 0.219455 Sum of electronic and thermal Free Energies= 0.179059 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.341 27.506 85.020 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.564 21.545 17.348 Vibration 1 0.593 1.986 6.962 Vibration 2 0.635 1.848 2.187 Vibration 3 0.717 1.603 1.229 Vibration 4 0.755 1.499 1.013 Vibration 5 0.772 1.454 0.936 Vibration 6 0.783 1.426 0.891 Vibration 7 0.833 1.302 0.719 Vibration 8 0.909 1.133 0.538 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.616668D-42 -42.209949 -97.191999 Total V=0 0.751451D+15 14.875900 34.253027 Vib (Bot) 0.546959D-55 -55.262045 -127.245561 Vib (Bot) 1 0.122169D+02 1.086960 2.502818 Vib (Bot) 2 0.102877D+01 0.012317 0.028360 Vib (Bot) 3 0.553159D+00 -0.257150 -0.592109 Vib (Bot) 4 0.465589D+00 -0.331997 -0.764451 Vib (Bot) 5 0.435307D+00 -0.361204 -0.831704 Vib (Bot) 6 0.417531D+00 -0.379311 -0.873397 Vib (Bot) 7 0.351754D+00 -0.453761 -1.044822 Vib (Bot) 8 0.282799D+00 -0.548522 -1.263019 Vib (Bot) 9 0.265259D+00 -0.576331 -1.327050 Vib (Bot) 10 0.251873D+00 -0.598818 -1.378829 Vib (V=0) 0.666506D+02 1.823804 4.199464 Vib (V=0) 1 0.127271D+02 1.104729 2.543734 Vib (V=0) 2 0.164384D+01 0.215858 0.497032 Vib (V=0) 3 0.124564D+01 0.095394 0.219653 Vib (V=0) 4 0.118321D+01 0.073061 0.168230 Vib (V=0) 5 0.116294D+01 0.065558 0.150953 Vib (V=0) 6 0.115141D+01 0.061229 0.140985 Vib (V=0) 7 0.111134D+01 0.045845 0.105562 Vib (V=0) 8 0.107443D+01 0.031180 0.071795 Vib (V=0) 9 0.106601D+01 0.027759 0.063918 Vib (V=0) 10 0.105986D+01 0.025247 0.058134 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270209D+06 5.431699 12.506949 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003601 -0.000005130 0.000000816 2 6 -0.000005975 0.000064866 0.000006200 3 6 -0.000013195 -0.000011391 0.000004075 4 6 0.000031424 -0.000026658 0.000002578 5 6 -0.000009469 -0.000002564 -0.000005234 6 6 0.000008061 -0.000000584 0.000005352 7 1 -0.000001677 0.000000924 -0.000004227 8 1 -0.000001193 0.000006965 -0.000000047 9 1 -0.000002206 0.000000426 0.000007357 10 1 -0.000002318 0.000001928 -0.000007835 11 6 -0.000024453 -0.000000892 -0.000010150 12 6 0.000008189 -0.000015510 -0.000008292 13 1 0.000001683 -0.000001893 0.000000641 14 1 -0.000000172 0.000001353 -0.000000331 15 1 0.000000359 -0.000006738 0.000004037 16 1 0.000007342 -0.000005103 0.000005060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064866 RMS 0.000012926 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033849 RMS 0.000007887 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 --- 0.00014 0.00751 0.00976 0.01697 0.01842 Eigenvalues --- 0.02031 0.02118 0.02313 0.02337 0.02895 Eigenvalues --- 0.03047 0.04437 0.04448 0.08567 0.08596 Eigenvalues --- 0.10409 0.10608 0.10765 0.10932 0.11201 Eigenvalues --- 0.11213 0.14611 0.14724 0.15325 0.16523 Eigenvalues --- 0.18453 0.26234 0.26376 0.26902 0.26948 Eigenvalues --- 0.27524 0.27965 0.28032 0.28094 0.37836 Eigenvalues --- 0.38704 0.39867 0.42543 0.66325 0.71790 Eigenvalues --- 0.75046 0.76626 Angle between quadratic step and forces= 75.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02814156 RMS(Int)= 0.00018073 Iteration 2 RMS(Cart)= 0.00031284 RMS(Int)= 0.00004137 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78445 -0.00001 0.00000 -0.00008 -0.00010 2.78435 R2 2.54500 0.00000 0.00000 -0.00001 0.00001 2.54501 R3 2.05974 0.00000 0.00000 0.00009 0.00009 2.05983 R4 2.81097 -0.00003 0.00000 -0.00009 -0.00013 2.81084 R5 2.53874 0.00003 0.00000 0.00023 0.00023 2.53897 R6 2.78451 -0.00003 0.00000 -0.00013 -0.00015 2.78435 R7 2.53881 -0.00002 0.00000 0.00016 0.00016 2.53897 R8 2.54498 0.00001 0.00000 0.00001 0.00003 2.54501 R9 2.05971 0.00001 0.00000 0.00012 0.00012 2.05983 R10 2.75589 -0.00001 0.00000 -0.00025 -0.00021 2.75568 R11 2.05728 0.00000 0.00000 0.00003 0.00003 2.05731 R12 2.05728 0.00000 0.00000 0.00004 0.00004 2.05731 R13 2.04074 0.00000 0.00000 0.00006 0.00006 2.04080 R14 2.03997 0.00000 0.00000 -0.00001 -0.00001 2.03996 R15 2.04075 0.00000 0.00000 0.00005 0.00005 2.04080 R16 2.03998 0.00000 0.00000 -0.00002 -0.00002 2.03996 A1 2.13138 -0.00001 0.00000 0.00062 0.00052 2.13190 A2 2.03073 0.00000 0.00000 -0.00017 -0.00013 2.03061 A3 2.12106 0.00000 0.00000 -0.00044 -0.00039 2.12067 A4 2.04365 0.00001 0.00000 0.00088 0.00071 2.04436 A5 2.09724 0.00000 0.00000 -0.00089 -0.00080 2.09644 A6 2.14226 -0.00001 0.00000 0.00003 0.00011 2.14237 A7 2.04368 0.00001 0.00000 0.00085 0.00068 2.04436 A8 2.14223 0.00000 0.00000 0.00006 0.00014 2.14237 A9 2.09724 0.00000 0.00000 -0.00089 -0.00080 2.09644 A10 2.13136 0.00000 0.00000 0.00065 0.00055 2.13190 A11 2.03070 0.00001 0.00000 -0.00014 -0.00009 2.03061 A12 2.12111 0.00000 0.00000 -0.00049 -0.00044 2.12067 A13 2.10615 0.00000 0.00000 0.00006 0.00002 2.10618 A14 2.12953 0.00000 0.00000 -0.00008 -0.00006 2.12946 A15 2.04751 0.00000 0.00000 0.00002 0.00004 2.04755 A16 2.10614 0.00000 0.00000 0.00007 0.00004 2.10618 A17 2.12953 0.00000 0.00000 -0.00009 -0.00007 2.12946 A18 2.04751 0.00000 0.00000 0.00001 0.00003 2.04755 A19 2.15863 0.00000 0.00000 0.00004 0.00004 2.15867 A20 2.15337 0.00000 0.00000 0.00003 0.00003 2.15341 A21 1.97118 0.00000 0.00000 -0.00007 -0.00007 1.97111 A22 2.15860 0.00000 0.00000 0.00006 0.00006 2.15867 A23 2.15331 0.00001 0.00000 0.00010 0.00010 2.15341 A24 1.97127 -0.00001 0.00000 -0.00016 -0.00016 1.97111 D1 0.06981 0.00000 0.00000 -0.02725 -0.02725 0.04256 D2 -3.06371 0.00000 0.00000 -0.03036 -0.03036 -3.09408 D3 -3.07782 0.00000 0.00000 -0.02501 -0.02501 -3.10283 D4 0.07184 0.00000 0.00000 -0.02812 -0.02812 0.04372 D5 -0.00496 0.00000 0.00000 0.00185 0.00185 -0.00311 D6 3.13606 0.00000 0.00000 0.00197 0.00197 3.13803 D7 -3.14020 0.00000 0.00000 -0.00051 -0.00051 -3.14071 D8 0.00082 0.00000 0.00000 -0.00039 -0.00039 0.00043 D9 -0.09862 0.00001 0.00000 0.03854 0.03854 -0.06008 D10 3.03461 0.00001 0.00000 0.04180 0.04180 3.07641 D11 3.03468 0.00000 0.00000 0.04174 0.04173 3.07641 D12 -0.11528 0.00001 0.00000 0.04500 0.04500 -0.07028 D13 3.12970 0.00000 0.00000 0.00461 0.00461 3.13431 D14 -0.00897 -0.00001 0.00000 0.00334 0.00334 -0.00563 D15 -0.00335 0.00000 0.00000 0.00131 0.00131 -0.00204 D16 3.14116 -0.00001 0.00000 0.00004 0.00004 3.14121 D17 0.06976 0.00000 0.00000 -0.02720 -0.02720 0.04256 D18 -3.07796 0.00000 0.00000 -0.02487 -0.02487 -3.10283 D19 -3.06370 0.00000 0.00000 -0.03038 -0.03038 -3.09408 D20 0.07176 0.00000 0.00000 -0.02804 -0.02805 0.04372 D21 -0.00323 0.00000 0.00000 0.00119 0.00119 -0.00204 D22 3.14106 0.00000 0.00000 0.00014 0.00014 3.14121 D23 3.12976 0.00000 0.00000 0.00455 0.00455 3.13431 D24 -0.00914 0.00000 0.00000 0.00351 0.00351 -0.00563 D25 -0.00491 0.00000 0.00000 0.00179 0.00179 -0.00311 D26 3.13606 0.00000 0.00000 0.00198 0.00198 3.13803 D27 -3.14005 0.00000 0.00000 -0.00066 -0.00066 -3.14071 D28 0.00091 0.00000 0.00000 -0.00048 -0.00048 0.00043 D29 -0.02987 0.00000 0.00000 0.01182 0.01182 -0.01805 D30 3.11227 0.00001 0.00000 0.01170 0.01170 3.12397 D31 3.11232 0.00000 0.00000 0.01164 0.01164 3.12397 D32 -0.02873 0.00001 0.00000 0.01153 0.01153 -0.01720 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.097843 0.001800 NO RMS Displacement 0.028142 0.001200 NO Predicted change in Energy=-9.770121D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-138|Freq|RPM6|ZDO|C8H8|YG5515|18-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-5.8762144811,-0.7753047467,-0.0109924541|C,-4.4 099851917,-0.8099053535,-0.1527262321|C,-3.6990407545,0.49668204,-0.15 98671139|C,-4.5305001634,1.7131650987,-0.1536840824|C,-5.8731971129,1. 6622624728,-0.0625964335|C,-6.5646701235,0.3815073434,0.0286227236|H,- 6.3788462664,-1.7402251631,0.0547331858|H,-3.9993481296,2.6625489092,- 0.221104064|H,-6.4855291205,2.562348614,-0.0530853834|H,-7.6485074269, 0.4049438171,0.1283144828|C,-2.3591528736,0.5948259491,-0.1620101508|C ,-3.7714521983,-1.9852585118,-0.277871161|H,-1.6962226337,-0.257637392 ,-0.1558592079|H,-1.8326776598,1.5372315897,-0.1676558235|H,-2.7018252 599,-2.0761273201,-0.3956056196|H,-4.2769254942,-2.9391066969,-0.27366 12762||Version=EM64W-G09RevD.01|State=1-A|HF=0.087292|RMSD=1.033e-009| RMSF=1.293e-005|ZeroPoint=0.1241086|Thermal=0.1312188|Dipole=-0.085750 9,0.0466798,0.0055039|DipoleDeriv=-0.0935668,-0.0892883,-0.014155,-0.1 286956,-0.2888563,0.012356,-0.0116701,0.0234765,-0.1981406,0.2169951,- 0.0710374,-0.0014868,0.1460586,-0.1041832,-0.0102059,-0.0101627,-0.002 3403,0.1040408,-0.0434559,-0.0230939,0.0056134,-0.2391006,0.1566284,0. 0198128,0.0052294,-0.0047062,0.1036753,-0.1289883,-0.1531934,0.0028838 ,-0.1152722,-0.2508671,0.0034574,0.0129913,0.0154316,-0.2006723,-0.305 5545,0.1029929,0.0060542,0.1105115,-0.0104538,-0.0033562,0.0126079,-0. 0115356,-0.1441486,-0.1954534,0.1816717,0.0088613,0.1746596,-0.120834, -0.0128719,-0.0019497,-0.0125079,-0.1438471,0.1274071,0.1084506,0.0030 915,0.0921335,0.2332748,-0.0102036,0.002859,-0.0148091,0.1582908,0.109 2273,0.0809255,-0.0009955,0.0975886,0.2506874,-0.0076859,-0.0038454,-0 .0087374,0.1590599,0.1755945,-0.0693948,0.002276,-0.1689978,0.2017232, 0.0093485,0.0030923,0.0021651,0.1576094,0.3017416,-0.0861513,-0.012381 4,0.0134846,0.0740903,0.001166,-0.0134753,0.0078487,0.1590957,-0.54256 41,-0.096732,-0.0030377,0.0465915,-0.3896318,-0.0002009,-0.0019437,0.0 052078,-0.4585506,-0.4112761,0.1302178,0.0038348,-0.0127916,-0.5197836 ,-0.0047279,0.000043,-0.0150356,-0.4596581,0.2440321,0.0000983,0.00139 94,-0.1675241,0.0602998,-0.0059165,0.0066484,-0.0011672,0.1931429,0.22 51549,0.0722076,-0.0003246,0.1746876,0.2499399,0.0031524,-0.0026617,0. 0007488,0.1880281,0.1891033,-0.2001094,-0.0161914,-0.0343029,0.1130583 ,-0.0029885,-0.0060389,0.0205355,0.1953202,0.1314881,0.1125041,0.01456 49,0.0110351,0.3448764,0.008859,0.0083007,-0.0045471,0.1867523|Polar=1 05.7227861,-2.1786696,102.8445132,-4.4241849,2.9326938,13.6238254|Hype rPolar=-40.703061,5.9246799,-13.557463,23.4387921,0.6969018,-1.1648811 ,2.2958924,-3.8481985,2.2646244,0.7441205|PG=C01 [X(C8H8)]|NImag=0||0. 61057863,-0.15650115,0.75461093,-0.04222489,0.00393251,0.14012173,-0.2 4992835,-0.01320793,0.01779881,0.64660299,-0.01348571,-0.05178174,0.00 204651,-0.13452043,0.81264493,0.01670910,0.00234907,-0.06995063,-0.052 94517,0.04404774,0.15405712,-0.02604381,-0.02862853,0.00171086,-0.0999 1602,-0.05967924,0.00093261,0.89210594,-0.01841893,-0.00408223,0.00091 887,-0.08542689,-0.19387741,0.00210710,0.01780127,0.57394523,0.0031099 4,0.00178086,0.00627662,-0.00027357,0.00110668,-0.06889535,-0.00678308 ,0.00051438,0.14711625,-0.00997655,0.00486314,0.00077824,0.01081813,-0 .00464697,-0.00088621,-0.09869767,0.08593405,0.00046583,0.85304303,-0. 00069722,-0.00732644,0.00010338,0.00565903,-0.04117447,0.00045781,0.08 563026,-0.20455777,-0.00047159,-0.00043078,0.51280222,0.00066224,-0.00 019100,0.00040239,-0.00029706,-0.00016652,0.00650983,-0.00039426,0.000 25058,-0.06836371,-0.04485317,-0.01314158,0.13945287,0.02372251,-0.009 32338,-0.00128391,-0.00697818,0.00614820,0.00070284,-0.05378386,0.0284 6066,0.00202320,-0.54442593,-0.03200377,0.03354681,0.83269637,0.007036 95,-0.06782424,0.00086639,-0.00110286,0.00072830,0.00058489,0.02310337 ,0.00048877,-0.00166377,0.00165863,-0.07129365,0.00000220,0.02434416,0 .54029675,-0.00149404,0.00228000,0.00621118,0.00017367,-0.00060413,-0. 00380374,0.00280147,-0.00138619,0.00596790,0.03252921,0.00226039,-0.06 014828,-0.04797661,-0.01525175,0.13942433,-0.19766861,0.22726628,0.007 86556,-0.03887738,0.03256707,0.00373591,-0.00386511,0.00089771,0.00016 724,-0.03918786,-0.03403004,0.00409950,-0.11074682,-0.10606347,0.00666 472,0.60158157,0.19365078,-0.41977727,-0.01051659,0.03782029,-0.014179 73,-0.00406600,0.00824858,-0.00242787,0.00016567,-0.05041468,-0.004441 65,0.00383641,-0.06267183,-0.22151828,0.00983448,-0.12505218,0.7714853 6,0.00849679,-0.01348655,-0.05838932,0.00383384,-0.00273534,0.00572933 ,-0.00014912,-0.00019871,-0.00376155,0.00451649,0.00280167,0.00573823, 0.00556713,0.01322521,-0.06773455,-0.03970504,-0.00205192,0.13932084,- 0.07329646,-0.07626906,0.00453409,-0.02866839,-0.02434594,0.00389329,- 0.00276438,0.00092311,0.00040454,0.00012396,0.00019013,-0.00002707,-0. 00063277,0.00126756,0.00082079,0.00700426,0.01028575,-0.00024002,0.100 73160,-0.07557428,-0.17807976,0.00971149,-0.01142242,-0.00191228,0.001 26385,0.00027813,0.00054738,-0.00001812,0.00032326,0.00035073,-0.00004 489,0.00149847,-0.00216723,0.00008434,-0.00379425,-0.04358115,0.001315 77,0.08726411,0.22586407,0.00478245,0.00954155,-0.04232427,0.00330305, 0.00270388,0.00668693,0.00031177,-0.00001332,0.00120054,0.00013376,-0. 00007595,-0.00004171,0.00068019,-0.00001783,0.00835516,-0.00000199,0.0 0030839,0.00652174,-0.00925481,-0.01212739,0.02353882,0.00003447,0.000 28343,-0.00001539,-0.00098547,0.00145020,0.00006210,0.00648518,0.01159 130,-0.00039247,-0.07699134,-0.07797184,0.00494347,-0.03123801,-0.0287 6247,0.00343627,-0.00294015,0.00000803,0.00075194,-0.00005850,-0.00004 731,-0.00004864,0.10810012,0.00014554,0.00042323,-0.00003661,0.0020955 6,-0.00125654,-0.00001121,-0.00136039,-0.03738134,0.00171470,-0.078659 89,-0.17439118,0.00979183,-0.01468420,-0.00505220,0.00135155,-0.000203 79,0.00012944,0.00031101,-0.00016106,-0.00018799,-0.00001326,0.0919300 7,0.21861305,-0.00013624,0.00006833,-0.00002473,0.00015195,-0.00002205 ,0.00122543,0.00043663,0.00071586,0.00700197,0.00462740,0.00983917,-0. 04232187,0.00322405,0.00240218,0.00623583,0.00073076,0.00011627,0.0083 6612,-0.00008159,-0.00000279,-0.00094140,-0.00863426,-0.01299135,0.023 42461,-0.00100827,-0.00156545,0.00019662,0.00002089,-0.00011469,0.0000 0059,-0.00258768,0.00001228,0.00077761,-0.03455897,0.02629669,0.001795 90,-0.09243505,0.08621575,0.00041136,0.00654333,-0.00759230,0.00031671 ,0.00020178,-0.00017657,-0.00006523,-0.00080819,-0.00004775,-0.0001110 6,0.12456296,-0.00163353,-0.00187634,0.00023234,-0.00009558,0.00019336 ,0.00000232,-0.00028756,-0.00056666,0.00030661,0.01220118,-0.00118690, -0.00052906,0.08620660,-0.16073996,-0.00157094,0.00629688,-0.03822854, 0.00114834,0.00017963,-0.00039301,-0.00005524,-0.00014541,0.00102808,- 0.00012686,-0.10238921,0.20166045,0.00020519,0.00027780,0.00118152,0.0 0000954,0.00005237,-0.00012575,0.00070014,0.00027135,0.00852286,0.0020 8390,-0.00152313,0.00589908,0.00056125,-0.00145375,-0.04206504,-0.0002 2306,0.00192296,0.00703522,-0.00006102,0.00002798,-0.00043087,-0.00010 765,-0.00012759,-0.00251619,-0.00326070,0.00057526,0.02314252,-0.02847 747,0.01601246,0.00287516,-0.00096887,0.00073769,0.00082319,0.00023902 ,0.00004940,-0.00003201,-0.00013412,-0.00106705,0.00016251,-0.02400474 ,-0.01372136,0.00314452,-0.21776058,0.00386886,0.01616979,0.00053986,0 .00074442,-0.00031096,-0.00021829,-0.00009294,-0.00003751,0.00043838,- 0.00026736,-0.00002145,0.27025931,0.03010128,-0.00713670,-0.00248219,0 .00104317,-0.00216610,0.00013983,0.00002500,-0.00002632,0.00000470,-0. 00100436,-0.00274945,0.00017953,-0.02756976,-0.00739541,0.00286017,0.0 0385819,-0.03391471,-0.00045605,0.00084145,-0.00034023,-0.00012891,-0. 00045535,0.00003175,-0.00001486,-0.00092843,-0.00034214,0.00010027,-0. 00651100,0.05406202,0.00264563,-0.00138066,0.00576780,0.00085190,0.000 08620,0.00850348,0.00000400,0.00003714,-0.00012419,0.00019976,0.000218 25,0.00118046,0.00333871,0.00144910,0.00675034,0.01618647,-0.00026607, -0.04356540,-0.00030827,-0.00011696,-0.00249597,0.00001080,-0.00000170 ,-0.00043554,0.00001113,0.00003994,0.00009099,-0.02272511,-0.00010743, 0.02504473,-0.00266698,-0.00029752,0.00041205,-0.03202826,-0.03573876, -0.00056387,-0.55833066,-0.03819658,0.00050656,-0.05379677,0.02958159, 0.00038425,0.00585909,0.00526149,-0.00042565,-0.00023816,-0.00397562,0 .00005240,-0.00013280,0.00023565,0.00003862,-0.00094797,0.00085393,-0. 00013201,-0.00017655,-0.00035983,0.00008699,0.00015552,0.00003301,-0.0 0002379,0.82868549,-0.00162640,-0.00226861,0.00004594,-0.03005637,-0.0 0952444,-0.00005265,-0.03655425,-0.06990156,0.00021315,0.03010664,-0.0 0289109,-0.00011598,0.00239014,-0.00306492,-0.00009396,-0.00083222,-0. 00046812,0.00011737,-0.00076171,-0.00008958,0.00008409,0.00126630,-0.0 0153396,-0.00001294,0.00028635,0.00034525,-0.00012341,0.00018385,0.000 04690,-0.00000744,0.02892426,0.43302005,0.00015682,-0.00005884,0.00085 784,0.00015989,0.00062260,0.00490649,0.00020917,-0.00004386,-0.0579503 3,0.00032610,-0.00031980,0.00648257,-0.00009122,-0.00003240,0.00083076 ,0.00001420,0.00007677,0.00008457,-0.00003254,0.00000379,-0.00015446,- 0.00002582,0.00003663,-0.00042409,-0.00002579,-0.00000675,-0.00025094, -0.00000842,-0.00000379,-0.00013516,-0.00033798,-0.00144792,0.12746426 ,-0.04447275,0.03534979,0.00668655,-0.17740450,0.20547695,0.02294165,0 .01380241,-0.00052596,-0.00065323,-0.00151844,-0.00087070,0.00000509,0 .00178109,0.00047493,-0.00007259,-0.00387418,-0.00392014,0.00040731,-0 .00229811,0.00036480,0.00026704,0.00014113,-0.00058831,-0.00001144,-0. 00002033,0.00007003,-0.00000103,0.00020756,0.00054974,-0.00016693,-0.0 0350898,-0.00493922,-0.00023752,0.51821768,0.03485281,-0.01137901,-0.0 0417961,0.20388478,-0.44646145,-0.04082250,-0.00627788,-0.05523416,-0. 00313928,0.00047393,-0.00344045,0.00009188,-0.00264252,-0.00250451,0.0 0023134,-0.00109133,0.00671570,0.00001771,-0.00005576,-0.00014750,-0.0 0009796,0.00041450,-0.00036260,0.00002600,-0.00008103,0.00022308,0.000 00334,-0.00009779,-0.00005471,0.00002600,0.00223539,-0.00520004,-0.000 57200,-0.16480410,0.73606567,0.00651904,-0.00439010,0.00564142,0.02280 098,-0.04137420,-0.06241210,-0.00078759,-0.00273303,0.00478420,0.00012 770,-0.00004650,0.00088109,-0.00025509,-0.00013361,0.00010160,0.000431 64,0.00061462,0.00078384,0.00022856,-0.00002299,-0.00046056,0.00001385 ,0.00002196,-0.00015534,-0.00001447,0.00000328,-0.00013551,-0.00004267 ,-0.00006957,-0.00023518,0.00024845,-0.00037496,0.00131838,-0.04889706 ,0.04834724,0.13498959,0.00016960,0.00019477,-0.00001480,-0.00175331,- 0.00040026,0.00006261,-0.03565908,0.02563270,-0.00014995,-0.00276602,- 0.00025916,-0.00001545,-0.00008622,0.00036375,-0.00000110,0.00005128,- 0.00005709,-0.00000800,0.00001893,-0.00006637,-0.00000296,0.00005625,- 0.00008499,0.00000043,-0.00013062,0.00008121,0.00002646,-0.00007459,-0 .00001811,0.00000674,-0.10470825,0.09134441,-0.00060994,-0.00145628,-0 .00071342,-0.00003695,0.13970667,-0.00007957,-0.00016792,0.00003126,-0 .00021510,0.00056190,-0.00006940,0.00978993,0.00115448,-0.00003687,-0. 00015533,-0.00019500,0.00008308,-0.00033213,0.00041511,0.00001753,0.00 029575,0.00014304,-0.00003222,0.00006586,0.00009472,-0.00000787,-0.000 06022,-0.00005013,0.00000658,0.00007803,-0.00017282,-0.00000843,-0.000 00278,0.00000964,-0.00000392,0.09317542,-0.15421488,0.00099502,-0.0008 7680,-0.00109664,0.00005795,-0.11116357,0.17707542,-0.00001712,0.00005 634,0.00009414,0.00007221,-0.00010950,-0.00332876,0.00028287,0.0001909 9,0.00670464,-0.00003642,0.00008341,0.00863956,0.00000391,0.00011476,- 0.00021006,0.00001778,-0.00005198,0.00032913,-0.00000019,-0.00000887,- 0.00008538,-0.00000781,-0.00005547,-0.00008388,-0.00007740,-0.00002548 ,-0.00081620,-0.00000390,-0.00000154,0.00000754,-0.00087467,0.00099509 ,-0.04174668,-0.00025070,-0.00016055,-0.00006254,0.00083490,-0.0012239 4,0.02130088,-0.00023681,-0.00035009,0.00000473,-0.00263708,0.00016678 ,0.00001554,-0.03035017,-0.03026031,0.00017831,-0.00186541,-0.00003703 ,0.00001784,0.00031326,-0.00030541,-0.00002034,-0.00008624,-0.00014234 ,0.00001305,-0.00014915,-0.00006034,0.00001658,-0.00066339,0.00072623, -0.00003779,-0.00004297,0.00015081,-0.00000578,-0.00003705,-0.00000105 ,0.00000508,-0.07790136,-0.07930382,0.00047647,0.00007624,0.00039441,0 .00002867,0.00604075,0.00881866,-0.00006079,0.10747807,0.00009573,0.00 002101,-0.00002637,-0.00059229,-0.00038869,0.00011719,-0.01420165,-0.0 0459126,0.00010703,-0.00010170,0.00064393,-0.00007302,0.00038189,-0.00 035406,-0.00001712,-0.00006368,-0.00016345,0.00001017,-0.00003820,-0.0 0005756,0.00000230,0.00052005,0.00011603,0.00000305,-0.00004751,0.0001 8557,0.00000810,-0.00007741,-0.00002639,0.00001080,-0.08211854,-0.1824 0687,0.00082975,-0.00025126,0.00034507,0.00001855,-0.00411124,-0.02435 047,0.00020796,0.10038984,0.21119767,-0.00007245,-0.00014582,-0.000567 03,-0.00009796,0.00003834,0.00842746,0.00008520,0.00004689,0.00651663, 0.00006256,-0.00007776,-0.00383814,-0.00004184,-0.00008035,-0.00004701 ,0.00000140,0.00005806,-0.00019841,0.00000141,0.00001352,0.00027596,-0 .00000405,0.00003622,0.00045998,0.00003607,0.00001155,0.00038570,0.000 00978,0.00000248,0.00007537,0.00053627,0.00087791,-0.04080545,0.000141 35,0.00019811,-0.00039526,0.00001209,0.00018051,0.00867068,-0.00061343 ,-0.00116399,0.02130741,-0.00064868,0.00107470,0.00106197,-0.02538198, 0.01594207,0.00411163,0.00010929,0.00103457,-0.00037885,-0.00011066,-0 .00026637,0.00004034,0.00000334,0.00026425,0.00002393,0.00026061,-0.00 010450,-0.00003715,0.00004202,-0.00006896,-0.00001095,0.00007005,0.000 10045,-0.00001507,-0.00000593,0.00004125,-0.00000337,-0.00023873,0.000 00873,-0.00007849,-0.00046775,-0.00028261,0.00009372,-0.22162655,0.015 61658,0.01994427,0.00064925,0.00038160,0.00007189,0.00011937,0.0003974 2,0.00001780,0.26454825,0.00097275,-0.00216315,-0.00065033,0.03163716, -0.00851040,-0.00412356,0.00085411,-0.00135396,0.00003683,0.00000388,0 .00012077,0.00000572,-0.00008579,0.00019001,-0.00002340,0.00057702,0.0 0007227,-0.00003349,-0.00008701,-0.00004002,0.00001503,-0.00003099,0.0 0004146,0.00000317,0.00002635,-0.00005890,-0.00000269,0.00001918,-0.00 006926,0.00005629,-0.00008718,-0.00205440,-0.00009886,0.01381407,-0.03 511327,-0.00098619,-0.00054972,0.00053798,0.00001347,-0.00007626,0.000 07536,-0.00003137,-0.02766580,0.04913746,0.00106789,-0.00067762,0.0084 9052,0.00492001,-0.00206970,0.00609043,-0.00042754,0.00000475,-0.00327 573,0.00007732,0.00004441,0.00008567,-0.00002557,-0.00004729,0.0003300 3,0.00007899,0.00009174,-0.00021398,-0.00005981,-0.00002776,-0.0000797 2,-0.00002452,-0.00000813,-0.00008324,0.00000359,-0.00001184,0.0000074 3,-0.00003610,-0.00003955,-0.00081164,0.00003602,-0.00037899,-0.000093 57,0.01999093,-0.00138958,-0.04393128,-0.00009422,0.00004382,0.0002796 7,-0.00003081,-0.00002746,0.00030948,-0.02722510,0.00430031,0.02439863 ,-0.00008032,0.00109891,-0.00038589,0.00808721,0.01044382,0.00040382,- 0.00074353,0.00049053,0.00103021,0.00004457,0.00027621,-0.00007070,-0. 00004383,-0.00003442,-0.00001575,-0.00019733,0.00004740,0.00001413,-0. 00066160,0.00050148,0.00016203,-0.00003606,0.00003155,0.00002575,0.000 00716,-0.00004911,0.00001047,0.00007496,0.00002749,0.00004239,0.000204 57,-0.00014415,-0.00006738,-0.07804699,-0.08210914,-0.00030897,-0.0000 5842,0.00027997,0.00004533,-0.00005780,-0.00018159,-0.00007430,-0.0173 2184,-0.01932169,0.00174893,0.08882939,0.00116106,-0.00119161,0.000003 20,-0.00550018,-0.04289561,-0.00192435,0.00125856,-0.00213407,-0.00062 114,-0.00015077,-0.00026922,0.00002071,-0.00011666,-0.00020594,0.00002 782,-0.00062813,0.00015513,0.00004700,0.00070142,0.00013910,-0.0001175 6,0.00000927,-0.00016697,-0.00000973,0.00002734,-0.00007037,-0.0000004 4,0.00022194,0.00007105,-0.00003964,0.00047353,0.00020565,0.00001985,- 0.07932341,-0.18235459,0.00106744,-0.00019290,0.00025549,-0.00002475,- 0.00010994,-0.00024585,0.00003579,-0.00647360,-0.00081215,0.00019279,0 .08864250,0.22952012,-0.00041040,0.00004400,-0.00378927,-0.00046214,-0 .00362283,0.00637992,0.00106694,-0.00068264,0.00827931,-0.00015258,-0. 00015225,-0.00055816,0.00002626,0.00003588,-0.00019832,-0.00006414,-0. 00007270,-0.00004569,0.00018261,-0.00005096,0.00043512,0.00004218,-0.0 0001859,0.00027228,0.00000508,0.00000659,0.00007514,0.00003320,0.00001 693,0.00038231,0.00005637,0.00027456,-0.00038407,-0.00014942,0.0014198 9,-0.04071225,-0.00000985,-0.00003303,0.00030708,0.00001268,-0.0000069 4,-0.00057729,0.00238342,0.00151910,0.00849712,-0.00256010,0.00132300, 0.02163682||-0.00000360,0.00000513,-0.00000082,0.00000598,-0.00006487, -0.00000620,0.00001320,0.00001139,-0.00000408,-0.00003142,0.00002666,- 0.00000258,0.00000947,0.00000256,0.00000523,-0.00000806,0.00000058,-0. 00000535,0.00000168,-0.00000092,0.00000423,0.00000119,-0.00000697,0.00 000005,0.00000221,-0.00000043,-0.00000736,0.00000232,-0.00000193,0.000 00784,0.00002445,0.00000089,0.00001015,-0.00000819,0.00001551,0.000008 29,-0.00000168,0.00000189,-0.00000064,0.00000017,-0.00000135,0.0000003 3,-0.00000036,0.00000674,-0.00000404,-0.00000734,0.00000510,-0.0000050 6|||@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 22:40:01 2018.