Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5376. 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 21-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\R eactants\Xylene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.72764 -1.20528 -0.55335 C 1.62547 -1.54743 0.16029 C 0.83033 -0.5486 0.89047 C 1.22911 0.87514 0.7542 C 2.46236 1.16064 -0.01362 C 3.16234 0.17911 -0.63029 H -0.82707 -0.26624 2.23271 H 3.32236 -1.94562 -1.08634 H 1.29141 -2.58247 0.23189 C -0.21646 -0.94279 1.65269 C 0.51849 1.88593 1.28153 H 2.77414 2.20438 -0.06251 H 4.06656 0.38861 -1.19893 H 0.79712 2.9249 1.18011 H -0.52128 -1.97353 1.76071 H -0.39847 1.75167 1.83744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3569 estimate D2E/DX2 ! ! R2 R(1,6) 1.4531 estimate D2E/DX2 ! ! R3 R(1,8) 1.089 estimate D2E/DX2 ! ! R4 R(2,3) 1.4707 estimate D2E/DX2 ! ! R5 R(2,9) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4848 estimate D2E/DX2 ! ! R7 R(3,10) 1.3536 estimate D2E/DX2 ! ! R8 R(4,5) 1.4805 estimate D2E/DX2 ! ! R9 R(4,11) 1.3434 estimate D2E/DX2 ! ! R10 R(5,6) 1.3541 estimate D2E/DX2 ! ! R11 R(5,12) 1.0904 estimate D2E/DX2 ! ! R12 R(6,13) 1.0885 estimate D2E/DX2 ! ! R13 R(7,10) 1.0803 estimate D2E/DX2 ! ! R14 R(10,15) 1.0803 estimate D2E/DX2 ! ! R15 R(11,14) 1.0804 estimate D2E/DX2 ! ! R16 R(11,16) 1.0807 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.7367 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.9782 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.2849 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.939 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.5306 estimate D2E/DX2 ! ! A6 A(3,2,9) 116.5257 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.4157 estimate D2E/DX2 ! ! A8 A(2,3,10) 119.9935 estimate D2E/DX2 ! ! A9 A(4,3,10) 122.5904 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.1435 estimate D2E/DX2 ! ! A11 A(3,4,11) 122.9137 estimate D2E/DX2 ! ! A12 A(5,4,11) 119.9401 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.802 estimate D2E/DX2 ! ! A14 A(4,5,12) 116.488 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.7086 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.7852 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.3577 estimate D2E/DX2 ! ! A18 A(5,6,13) 121.857 estimate D2E/DX2 ! ! A19 A(3,10,7) 123.8549 estimate D2E/DX2 ! ! A20 A(3,10,15) 123.5311 estimate D2E/DX2 ! ! A21 A(7,10,15) 112.6056 estimate D2E/DX2 ! ! A22 A(4,11,14) 123.3849 estimate D2E/DX2 ! ! A23 A(4,11,16) 123.8671 estimate D2E/DX2 ! ! A24 A(14,11,16) 112.7412 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.426 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.6112 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.3971 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.2119 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -1.3129 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 178.6279 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 178.856 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -1.2033 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 3.6246 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -176.1774 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -177.1516 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 3.0464 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -5.0022 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 174.4023 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 174.7943 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -5.8013 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 178.4984 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -0.3646 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -1.293 estimate D2E/DX2 ! ! D20 D(4,3,10,15) 179.8441 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 3.5406 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -176.8701 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -175.8825 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 3.7068 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -179.477 estimate D2E/DX2 ! ! D26 D(3,4,11,16) -0.4959 estimate D2E/DX2 ! ! D27 D(5,4,11,14) -0.0886 estimate D2E/DX2 ! ! D28 D(5,4,11,16) 178.8926 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.3548 estimate D2E/DX2 ! ! D30 D(4,5,6,13) 179.7072 estimate D2E/DX2 ! ! D31 D(12,5,6,1) -179.9227 estimate D2E/DX2 ! ! D32 D(12,5,6,13) 0.1393 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 2.727636 -1.205278 -0.553353 2 6 0 1.625470 -1.547429 0.160291 3 6 0 0.830333 -0.548602 0.890467 4 6 0 1.229108 0.875139 0.754198 5 6 0 2.462362 1.160644 -0.013616 6 6 0 3.162344 0.179113 -0.630293 7 1 0 -0.827069 -0.266237 2.232706 8 1 0 3.322362 -1.945620 -1.086338 9 1 0 1.291412 -2.582466 0.231892 10 6 0 -0.216460 -0.942792 1.652693 11 6 0 0.518488 1.885933 1.281531 12 1 0 2.774136 2.204383 -0.062509 13 1 0 4.066557 0.388614 -1.198930 14 1 0 0.797118 2.924896 1.180114 15 1 0 -0.521279 -1.973526 1.760707 16 1 0 -0.398474 1.751669 1.837438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356880 0.000000 3 C 2.472973 1.470733 0.000000 4 C 2.878092 2.525602 1.484799 0.000000 5 C 2.441162 2.839769 2.530297 1.480530 0.000000 6 C 1.453076 2.442939 2.877595 2.477634 1.354130 7 H 4.613009 3.457066 2.151353 2.777875 4.231112 8 H 1.088980 2.142914 3.474137 3.965598 3.396941 9 H 2.139157 1.089965 2.186989 3.497388 3.929665 10 C 3.688257 2.446540 1.353570 2.490349 3.791717 11 C 4.219327 3.777640 2.485385 1.343416 2.445833 12 H 3.445124 3.930034 3.502207 2.195680 1.090406 13 H 2.179443 3.399213 3.964479 3.478870 2.138794 14 H 4.877515 4.661320 3.485712 2.137644 2.703815 15 H 4.062084 2.711351 2.148158 3.491677 4.676897 16 H 4.922599 4.218202 2.774521 2.142601 3.458337 6 7 8 9 10 6 C 0.000000 7 H 4.930570 0.000000 8 H 2.179008 5.572626 0.000000 9 H 3.445296 3.722383 2.503609 0.000000 10 C 4.229304 1.080271 4.585981 2.642137 0.000000 11 C 3.682157 2.710553 5.305593 4.654648 2.946116 12 H 2.138879 4.933625 4.309444 5.019867 4.668008 13 H 1.088503 6.012698 2.452581 4.309988 5.314944 14 H 4.051073 3.732193 5.935958 5.610213 4.026126 15 H 4.890789 1.797533 4.783307 2.448251 1.080275 16 H 4.608911 2.100447 6.005251 4.921202 2.706914 11 12 13 14 15 11 C 0.000000 12 H 2.644958 0.000000 13 H 4.580769 2.501764 0.000000 14 H 1.080446 2.443738 4.773030 0.000000 15 H 4.025687 5.624838 5.948731 5.105860 0.000000 16 H 1.080684 3.725615 5.569017 1.799438 3.728009 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 1.847789 -0.739116 -0.033524 2 6 0 0.675624 -1.422383 -0.050792 3 6 0 -0.624888 -0.737810 0.004732 4 6 0 -0.616764 0.746952 -0.001977 5 6 0 0.703203 1.415433 0.050835 6 6 0 1.860395 0.712422 0.032123 7 1 0 -2.753581 -1.023169 0.129463 8 1 0 2.811203 -1.245798 -0.064899 9 1 0 0.651132 -2.511234 -0.093549 10 6 0 -1.767961 -1.460382 0.063249 11 6 0 -1.738965 1.482807 -0.064806 12 1 0 0.695105 2.504760 0.098650 13 1 0 2.831385 1.203194 0.066192 14 1 0 -1.741512 2.563165 -0.078382 15 1 0 -1.791706 -2.540391 0.066542 16 1 0 -2.732623 1.061938 -0.123059 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2098642 2.3440768 1.3566107 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.491815160092 -1.396726720248 -0.063351431442 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 1.276744403458 -2.687915188501 -0.095982050340 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 -1.180867585476 -1.394257949654 0.008942738215 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 -1.165514388510 1.411535359552 -0.003736789817 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 1.328861329142 2.674780506918 0.096063495414 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 3.515637189777 1.346281852570 0.060704487346 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 -5.203513198745 -1.933508291412 0.244650056163 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 5.312404429735 -2.354217057496 -0.122641359782 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 1.230460524626 -4.745544014031 -0.176782753511 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 C10 Shell 10 SP 6 bf 28 - 31 -3.340962926454 -2.759722189481 0.119523903254 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 C11 Shell 11 SP 6 bf 32 - 35 -3.286168046007 2.802098420935 -0.122466268280 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 H12 Shell 12 S 6 bf 36 - 36 1.313557891427 4.733309710514 0.186421846889 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 H13 Shell 13 S 6 bf 37 - 37 5.350542737084 2.273706611241 0.125085550293 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 -3.290980756089 4.843679179757 -0.148119998954 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 -3.385833708517 -4.800643543829 0.125745350715 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 -5.163908735657 2.006772852701 -0.232547197923 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 186.4474008703 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) = 0.876725992482E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -1.08323 -1.00694 -0.98376 -0.89644 -0.83289 Alpha occ. eigenvalues -- -0.76390 -0.71614 -0.62503 -0.60087 -0.58950 Alpha occ. eigenvalues -- -0.52378 -0.52032 -0.50336 -0.48775 -0.48420 Alpha occ. eigenvalues -- -0.44468 -0.42458 -0.39549 -0.39283 -0.31403 Alpha virt. eigenvalues -- -0.02627 0.04080 0.04192 0.09756 0.14451 Alpha virt. eigenvalues -- 0.14645 0.15839 0.17149 0.19081 0.19895 Alpha virt. eigenvalues -- 0.20115 0.21400 0.21772 0.22036 0.22205 Alpha virt. eigenvalues -- 0.22503 0.22714 0.23008 0.23061 0.24223 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08323 -1.00694 -0.98376 -0.89644 -0.83289 1 1 C 1S 0.33368 0.37617 -0.15568 -0.29293 0.28421 2 1PX -0.11345 -0.02820 0.08405 0.07266 0.19186 3 1PY 0.04936 0.06143 0.11993 0.18862 0.12280 4 1PZ 0.00331 0.00313 0.00315 0.00797 0.00458 5 2 C 1S 0.34865 0.14529 -0.37411 -0.28558 -0.21309 6 1PX -0.00432 0.17643 0.04947 -0.19288 0.15417 7 1PY 0.11788 0.05332 0.00033 -0.01230 -0.01448 8 1PZ 0.00588 -0.00018 -0.00377 0.00395 -0.00122 9 3 C 1S 0.39342 -0.28694 -0.31764 0.14463 -0.16376 10 1PX 0.05242 0.17896 0.00274 -0.16718 -0.24676 11 1PY 0.04568 -0.02702 0.20374 -0.09094 -0.06870 12 1PZ -0.00082 -0.00462 -0.00163 0.01138 0.00923 13 4 C 1S 0.39497 -0.31268 0.29221 -0.13648 -0.16483 14 1PX 0.04871 0.18318 0.00678 0.16321 -0.24389 15 1PY -0.04520 0.00770 0.20638 -0.09601 0.07064 16 1PZ 0.00009 0.00551 -0.00210 0.01173 -0.00921 17 5 C 1S 0.34738 0.12666 0.37811 0.28747 -0.21614 18 1PX -0.00516 0.18111 -0.03285 0.18788 0.15278 19 1PY -0.11748 -0.05699 -0.00218 -0.01478 0.01005 20 1PZ -0.00568 0.00041 -0.00334 0.00396 0.00070 21 6 C 1S 0.33411 0.37012 0.18462 0.28516 0.28060 22 1PX -0.11422 -0.02544 -0.08159 -0.07126 0.19022 23 1PY -0.04712 -0.06534 0.11612 0.19284 -0.12869 24 1PZ -0.00301 -0.00294 0.00312 0.00839 -0.00471 25 7 H 1S 0.06767 -0.14379 -0.09682 0.14162 0.20202 26 8 H 1S 0.09884 0.14605 -0.06267 -0.14467 0.19320 27 9 H 1S 0.10919 0.03620 -0.17416 -0.11820 -0.08739 28 10 C 1S 0.18751 -0.31769 -0.31922 0.35185 0.30248 29 1PX 0.08755 -0.06128 -0.11242 0.03486 -0.10804 30 1PY 0.06098 -0.08325 -0.01042 0.00932 -0.00930 31 1PZ -0.00407 0.00407 0.00484 0.00006 0.00493 32 11 C 1S 0.19285 -0.34702 0.29964 -0.34383 0.29270 33 1PX 0.08837 -0.06945 0.10800 -0.03390 -0.10852 34 1PY -0.06350 0.08659 -0.00629 0.00799 0.01001 35 1PZ 0.00440 -0.00497 0.00480 -0.00007 -0.00474 36 12 H 1S 0.10885 0.02697 0.17428 0.11937 -0.09019 37 13 H 1S 0.09914 0.14390 0.07494 0.14103 0.19104 38 14 H 1S 0.06420 -0.11957 0.13758 -0.15360 0.14141 39 15 H 1S 0.06229 -0.10730 -0.14401 0.15680 0.14712 40 16 H 1S 0.06927 -0.15280 0.08764 -0.13718 0.19782 6 7 8 9 10 O O O O O Eigenvalues -- -0.76390 -0.71614 -0.62503 -0.60087 -0.58950 1 1 C 1S 0.08908 0.23975 0.02795 -0.02587 0.18685 2 1PX 0.10954 0.08032 0.35272 -0.11464 0.14584 3 1PY 0.20083 -0.14776 -0.14338 -0.30480 -0.08219 4 1PZ 0.00731 -0.00802 -0.00751 -0.01447 -0.00197 5 2 C 1S -0.27725 -0.13889 0.01010 0.07102 -0.17497 6 1PX -0.03674 0.28497 -0.06923 0.28576 0.02109 7 1PY 0.20680 0.01628 -0.28455 -0.09918 0.22039 8 1PZ 0.00631 -0.00257 -0.00954 -0.01315 0.01569 9 3 C 1S 0.22616 -0.19697 0.09752 -0.02594 0.21426 10 1PX -0.03454 -0.15777 -0.13931 -0.16821 -0.14590 11 1PY 0.30918 0.11542 -0.08468 0.26037 -0.07960 12 1PZ 0.00087 0.01480 -0.00002 0.00235 0.01915 13 4 C 1S 0.22684 0.19835 0.09949 -0.02684 -0.21146 14 1PX -0.03629 0.16331 -0.13683 -0.17170 0.14670 15 1PY -0.30858 0.11043 0.08629 -0.26006 -0.08367 16 1PZ -0.00018 0.01484 0.00035 -0.00033 0.01950 17 5 C 1S -0.27636 0.14340 0.00991 0.07219 0.17510 18 1PX -0.03992 -0.28427 -0.06438 0.28586 -0.02510 19 1PY -0.20518 0.02058 0.28401 0.09564 0.22323 20 1PZ -0.00658 -0.00188 0.01053 0.01371 0.01632 21 6 C 1S 0.08874 -0.24179 0.02790 -0.02847 -0.18632 22 1PX 0.10590 -0.08905 0.35509 -0.11031 -0.13995 23 1PY -0.20298 -0.14441 0.13721 0.30556 -0.08239 24 1PZ -0.00747 -0.00806 0.00826 0.01511 -0.00214 25 7 H 1S -0.07864 0.21197 -0.18061 0.17829 -0.11002 26 8 H 1S 0.04296 0.19548 0.26393 0.01257 0.21003 27 9 H 1S -0.25053 -0.07704 0.18882 0.08902 -0.24555 28 10 C 1S -0.17206 0.25440 -0.08703 -0.03233 -0.03144 29 1PX 0.06041 -0.21572 0.25712 -0.18196 0.26391 30 1PY 0.17703 -0.06694 0.09197 0.28891 0.24241 31 1PZ -0.00374 0.01582 -0.01723 0.00694 -0.00980 32 11 C 1S -0.17401 -0.25470 -0.08938 -0.03090 0.03279 33 1PX 0.05831 0.21652 0.25846 -0.19325 -0.26237 34 1PY -0.18034 -0.06930 -0.09884 -0.28837 0.24964 35 1PZ 0.00457 0.01631 0.01813 -0.00434 -0.01162 36 12 H 1S -0.24967 0.07945 0.18766 0.08997 0.24782 37 13 H 1S 0.04254 -0.19921 0.26382 0.01045 -0.20599 38 14 H 1S -0.18839 -0.16575 -0.10570 -0.19822 0.19162 39 15 H 1S -0.18627 0.16684 -0.10311 -0.19733 -0.18894 40 16 H 1S -0.07944 -0.21317 -0.18282 0.18299 0.11201 11 12 13 14 15 O O O O O Eigenvalues -- -0.52378 -0.52032 -0.50336 -0.48775 -0.48420 1 1 C 1S 0.02147 0.05745 -0.06148 0.00137 0.01362 2 1PX -0.26218 -0.32083 -0.13807 0.00838 0.02042 3 1PY 0.01410 0.08384 0.01463 0.00567 0.39564 4 1PZ 0.01188 0.00773 0.03968 0.35396 -0.00201 5 2 C 1S 0.06977 -0.01517 0.07009 -0.00349 0.06943 6 1PX 0.00489 0.20777 0.10598 -0.00296 -0.20399 7 1PY 0.44152 0.11694 -0.10237 -0.02780 -0.16504 8 1PZ 0.02462 0.00745 0.03471 0.36009 -0.02442 9 3 C 1S 0.05034 -0.04679 0.01074 -0.01421 -0.06324 10 1PX 0.22397 -0.28823 -0.14691 0.02074 0.02008 11 1PY 0.05138 -0.23311 0.04292 -0.01359 -0.16760 12 1PZ -0.00017 0.01187 0.06679 0.40586 -0.02637 13 4 C 1S -0.03537 -0.06427 -0.00974 0.00771 -0.06318 14 1PX -0.13205 -0.33515 0.14523 -0.02035 0.02024 15 1PY -0.01485 0.23988 0.04115 0.00799 0.16714 16 1PZ 0.00415 -0.01481 0.06504 0.40795 -0.01591 17 5 C 1S -0.06306 -0.03301 -0.07062 0.00992 0.06976 18 1PX -0.05560 0.19885 -0.10433 -0.01747 -0.19814 19 1PY 0.45681 0.01584 -0.10092 -0.01153 0.16993 20 1PZ 0.02762 -0.00313 0.03333 0.35878 -0.01373 21 6 C 1S -0.03628 0.04577 0.06176 0.00026 0.01396 22 1PX 0.34555 -0.23412 0.13662 -0.00949 0.01139 23 1PY 0.03327 -0.07323 0.01442 -0.03821 -0.39402 24 1PZ 0.01462 -0.00713 0.03941 0.35215 -0.03747 25 7 H 1S 0.12142 -0.16888 0.24623 -0.03529 0.19045 26 8 H 1S -0.16166 -0.21006 -0.13398 -0.00356 -0.12110 27 9 H 1S -0.28392 -0.10130 0.10057 0.00993 0.16561 28 10 C 1S 0.01745 0.02702 0.03857 -0.01141 -0.02864 29 1PX -0.19562 0.31328 -0.16735 0.04503 -0.14609 30 1PY -0.05131 0.11744 0.45722 -0.05020 0.29440 31 1PZ 0.01836 -0.01938 0.04925 0.25619 -0.00817 32 11 C 1S -0.02404 0.01915 -0.03831 0.00876 -0.02932 33 1PX 0.09687 0.34771 0.17601 -0.05855 -0.14078 34 1PY -0.01801 -0.13143 0.44952 -0.07748 -0.28642 35 1PZ 0.01259 0.02255 0.04405 0.26190 -0.01455 36 12 H 1S 0.30027 -0.01152 -0.10109 0.00693 0.16654 37 13 H 1S 0.21695 -0.15718 0.13372 -0.01119 -0.12275 38 14 H 1S -0.01653 -0.08980 0.30410 -0.05531 -0.22844 39 15 H 1S 0.04137 -0.08184 -0.30774 0.03124 -0.23244 40 16 H 1S -0.06731 -0.19433 -0.24416 0.05339 0.18285 16 17 18 19 20 O O O O O Eigenvalues -- -0.44468 -0.42458 -0.39549 -0.39283 -0.31403 1 1 C 1S -0.02379 0.01960 0.00125 0.00081 -0.00020 2 1PX -0.29663 -0.04869 -0.00067 -0.00044 -0.00158 3 1PY 0.00822 0.27779 -0.02060 -0.00779 0.01651 4 1PZ -0.02255 -0.00007 0.46613 -0.21133 -0.32756 5 2 C 1S -0.02201 -0.02861 -0.00393 0.00388 -0.00096 6 1PX 0.34399 0.09986 0.01178 -0.01612 -0.00340 7 1PY -0.06051 -0.28702 -0.01436 0.03929 0.01171 8 1PZ -0.03109 -0.04028 0.25981 -0.40340 -0.37124 9 3 C 1S -0.06183 0.02565 -0.00097 -0.00286 -0.00164 10 1PX -0.29509 -0.10820 -0.02176 -0.00909 0.00728 11 1PY 0.02897 0.37164 0.00071 -0.02761 -0.00353 12 1PZ -0.00339 -0.02204 -0.31841 -0.38576 0.23388 13 4 C 1S 0.06432 0.02056 0.00005 -0.00267 -0.00147 14 1PX 0.28822 -0.13642 0.02389 -0.00472 0.00684 15 1PY -0.00130 -0.37116 -0.00304 0.02855 0.00211 16 1PZ 0.00040 0.02114 -0.39635 0.31043 -0.22324 17 5 C 1S 0.02175 -0.03233 0.00350 0.00353 -0.00114 18 1PX -0.34108 0.13150 -0.00987 -0.01642 -0.00317 19 1PY -0.03163 0.28860 -0.00780 -0.04258 -0.01256 20 1PZ -0.02539 0.04449 0.18407 0.44501 0.36903 21 6 C 1S 0.02551 0.01895 -0.00193 0.00052 -0.00041 22 1PX 0.29262 -0.07384 0.00048 -0.00194 -0.00200 23 1PY -0.02315 -0.27564 -0.02230 0.00316 -0.01646 24 1PZ -0.02137 0.00394 0.42179 0.30255 0.31729 25 7 H 1S -0.21195 -0.10863 0.00320 0.00493 -0.00041 26 8 H 1S -0.23916 -0.13992 -0.00340 0.00957 0.00040 27 9 H 1S 0.03393 0.23844 0.00041 -0.01880 0.00260 28 10 C 1S 0.03812 -0.02669 0.00487 0.00370 0.00171 29 1PX 0.30109 0.00898 -0.01802 -0.02163 0.03093 30 1PY -0.07552 -0.20326 0.00973 0.00995 0.00243 31 1PZ -0.03453 -0.02358 -0.30334 -0.38605 0.45931 32 11 C 1S -0.03914 -0.02284 -0.00510 0.00244 0.00244 33 1PX -0.30053 0.03670 0.02159 -0.01549 0.02896 34 1PY -0.05654 0.20921 0.00475 -0.00279 -0.00800 35 1PZ -0.02969 0.02138 -0.38649 0.31827 -0.44682 36 12 H 1S -0.01326 0.23924 0.00289 -0.01889 0.00288 37 13 H 1S 0.22708 -0.15570 0.00193 0.00909 0.00049 38 14 H 1S -0.06779 0.17319 0.00473 -0.00554 -0.00162 39 15 H 1S 0.07957 0.16577 -0.00550 -0.00812 -0.00115 40 16 H 1S 0.20460 -0.12538 -0.00270 0.00273 -0.00020 21 22 23 24 25 V V V V V Eigenvalues -- -0.02627 0.04080 0.04192 0.09756 0.14451 1 1 C 1S 0.00075 0.00160 0.00163 0.00465 0.07434 2 1PX 0.00199 -0.00450 0.00274 -0.00976 0.05329 3 1PY -0.01625 0.00537 -0.02308 0.01191 0.28053 4 1PZ 0.33629 -0.18679 0.49182 -0.33430 0.00789 5 2 C 1S -0.00256 -0.00520 0.00487 0.00247 0.02718 6 1PX -0.00185 0.01199 -0.00910 -0.00782 0.01622 7 1PY 0.01337 -0.01995 0.01565 -0.01306 0.14231 8 1PZ -0.37054 0.38952 -0.29569 0.34497 0.01470 9 3 C 1S 0.00210 -0.00068 -0.00185 0.00089 0.14433 10 1PX -0.01204 -0.01643 -0.01746 -0.03124 -0.01261 11 1PY 0.00230 -0.00823 -0.00213 -0.00150 0.45198 12 1PZ -0.24717 -0.41936 -0.29759 -0.44292 -0.01193 13 4 C 1S -0.00209 0.00031 0.00002 0.00264 -0.06516 14 1PX 0.01129 0.01163 -0.02124 -0.03191 0.22416 15 1PY 0.00030 -0.00886 0.00416 0.00092 0.51046 16 1PZ -0.23809 -0.32271 0.40459 0.44453 0.00645 17 5 C 1S 0.00292 0.00509 0.00265 0.00328 -0.11589 18 1PX 0.00174 -0.01300 -0.00543 -0.00811 0.18798 19 1PY 0.01445 -0.02413 -0.01037 0.01402 0.21767 20 1PZ -0.36977 0.45298 0.19217 -0.34312 0.01761 21 6 C 1S -0.00098 -0.00089 0.00259 0.00379 -0.07073 22 1PX -0.00238 0.00554 0.00216 -0.01015 0.01482 23 1PY -0.01643 0.01183 0.02146 -0.01175 0.27103 24 1PZ 0.32561 -0.31153 -0.43127 0.33385 0.01120 25 7 H 1S 0.00050 0.00416 0.00003 0.00102 -0.05604 26 8 H 1S 0.00001 -0.00355 -0.00036 0.00271 0.03583 27 9 H 1S -0.00117 -0.00288 -0.00483 -0.00453 0.18808 28 10 C 1S 0.00066 -0.00157 -0.00215 -0.00931 0.03191 29 1PX 0.03099 0.02330 0.01302 0.00630 0.05531 30 1PY 0.00016 -0.00063 -0.00194 -0.00606 0.10661 31 1PZ 0.44467 0.37589 0.25632 0.26504 0.00383 32 11 C 1S -0.00114 0.00101 -0.00246 -0.00946 -0.00251 33 1PX -0.02954 -0.01809 0.01813 0.00548 0.02414 34 1PY 0.00495 0.00303 -0.00158 0.00313 0.10009 35 1PZ 0.43387 0.29456 -0.35628 -0.26948 0.00161 36 12 H 1S 0.00112 0.00232 -0.00503 -0.00512 -0.18755 37 13 H 1S 0.00004 0.00301 -0.00176 0.00332 -0.11805 38 14 H 1S -0.00124 0.00186 0.00140 0.00287 -0.16454 39 15 H 1S 0.00105 -0.00207 0.00102 0.00156 0.13227 40 16 H 1S -0.00010 -0.00360 0.00037 -0.00005 0.12675 26 27 28 29 30 V V V V V Eigenvalues -- 0.14645 0.15839 0.17149 0.19081 0.19895 1 1 C 1S -0.00656 -0.17134 0.15739 -0.20592 0.35150 2 1PX 0.11396 0.04839 0.13205 0.36798 -0.06742 3 1PY -0.04872 -0.34479 0.39966 0.11066 -0.03376 4 1PZ -0.00722 -0.01656 0.01821 -0.00268 -0.00076 5 2 C 1S -0.17056 -0.13743 -0.14506 0.30340 -0.14456 6 1PX 0.37835 0.20603 0.36694 0.17116 -0.18176 7 1PY -0.18684 -0.13674 -0.02056 0.28639 -0.10039 8 1PZ -0.00940 -0.00718 -0.00936 0.01553 -0.00410 9 3 C 1S 0.09125 0.40333 0.17918 -0.21134 0.25163 10 1PX 0.39749 0.20640 0.25782 0.02512 -0.27350 11 1PY -0.25451 0.25186 -0.15381 0.13098 -0.09588 12 1PZ -0.03232 -0.00840 -0.00783 -0.00947 0.01340 13 4 C 1S 0.20928 -0.38365 -0.17436 -0.16504 -0.16833 14 1PX 0.37453 -0.15798 -0.23588 -0.00750 0.16647 15 1PY -0.02813 0.26811 -0.14771 -0.11517 -0.03965 16 1PZ 0.03478 -0.00255 -0.00516 0.00867 0.00637 17 5 C 1S -0.16122 0.12053 0.14582 0.26959 0.27319 18 1PX 0.38026 -0.15786 -0.33800 0.15034 0.23605 19 1PY 0.10359 -0.11907 -0.01154 -0.27130 -0.09774 20 1PZ 0.00123 -0.00654 -0.00778 -0.01506 -0.00203 21 6 C 1S 0.02337 0.17083 -0.16166 -0.15430 -0.31418 22 1PX 0.13083 -0.03165 -0.10310 0.34759 0.24886 23 1PY -0.08208 -0.34680 0.39703 -0.12411 -0.01957 24 1PZ 0.00354 -0.01618 0.01812 0.00206 0.00161 25 7 H 1S 0.15207 0.02545 0.10613 -0.10835 -0.06693 26 8 H 1S -0.17281 -0.09371 -0.07446 -0.11407 -0.24393 27 9 H 1S -0.05824 -0.02889 0.13507 0.04912 0.02063 28 10 C 1S 0.05585 -0.06554 -0.03112 0.13894 -0.19011 29 1PX 0.14627 -0.02833 0.02640 0.09802 -0.30750 30 1PY -0.01333 0.01464 -0.05181 0.17645 -0.15968 31 1PZ -0.00294 0.00000 -0.00462 -0.00102 0.01677 32 11 C 1S 0.05156 0.07189 0.03798 0.10634 0.13465 33 1PX 0.14649 0.04739 -0.01349 0.05328 0.17831 34 1PY -0.04123 0.01416 -0.05583 -0.15312 -0.10324 35 1PZ 0.00052 -0.00147 -0.00330 0.00035 0.01143 36 12 H 1S 0.04934 0.02846 -0.13966 0.06003 -0.12623 37 13 H 1S -0.14567 0.06950 0.05769 -0.13854 0.05019 38 14 H 1S -0.00964 -0.11135 0.04424 0.08497 0.00053 39 15 H 1S -0.09911 0.10275 -0.04545 0.08333 -0.00953 40 16 H 1S 0.11354 -0.00817 -0.09946 -0.11065 0.02267 31 32 33 34 35 V V V V V Eigenvalues -- 0.20115 0.21400 0.21772 0.22036 0.22205 1 1 C 1S -0.02427 0.31169 -0.07758 -0.08948 -0.10761 2 1PX -0.26726 0.02231 0.07370 -0.00526 -0.26596 3 1PY 0.05740 -0.12208 0.03878 0.07248 -0.09236 4 1PZ 0.00481 -0.00558 0.00194 0.00259 -0.00209 5 2 C 1S -0.22809 -0.13388 -0.09516 0.22930 -0.24921 6 1PX -0.10141 -0.19563 0.09476 -0.03132 -0.05757 7 1PY 0.07631 -0.09972 0.30296 -0.11354 0.16581 8 1PZ 0.00714 -0.00143 0.00948 -0.00309 0.00705 9 3 C 1S -0.14096 -0.20639 0.10253 -0.11451 0.00699 10 1PX 0.14699 0.26005 -0.13763 -0.05022 0.03990 11 1PY 0.11511 0.13693 -0.08765 0.13315 0.03892 12 1PZ -0.01477 -0.00746 0.00613 0.00417 -0.00074 13 4 C 1S -0.24979 0.19025 0.13932 -0.11708 0.00904 14 1PX 0.24218 -0.24077 -0.17360 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0.14426 0.32782 0.21959 -0.20372 35 1PZ 0.01492 -0.01893 -0.00613 0.01522 -0.00968 36 12 H 1S 0.20875 -0.07586 0.35599 -0.29892 -0.27647 37 13 H 1S 0.36268 0.26733 0.06108 0.06672 -0.25002 38 14 H 1S 0.05865 -0.05384 -0.25732 -0.20028 0.21697 39 15 H 1S 0.05167 0.06193 -0.23937 -0.22000 -0.21459 40 16 H 1S 0.07622 -0.14010 0.14721 0.32198 -0.24986 36 37 38 39 40 V V V V V Eigenvalues -- 0.22503 0.22714 0.23008 0.23061 0.24223 1 1 C 1S -0.24587 0.04871 -0.07382 0.16541 0.03485 2 1PX -0.09890 -0.34579 -0.10691 0.02435 -0.11466 3 1PY 0.19880 0.18190 -0.07780 -0.13395 0.01556 4 1PZ 0.00966 0.01042 -0.00232 -0.00708 0.00137 5 2 C 1S 0.09593 -0.01958 -0.20208 -0.07418 -0.09968 6 1PX 0.19921 -0.04935 0.02904 -0.15265 -0.00255 7 1PY -0.09676 -0.33006 0.15711 0.00182 -0.08464 8 1PZ -0.00608 -0.01287 0.00446 0.00437 -0.00282 9 3 C 1S 0.11235 0.02735 -0.08412 -0.12698 0.00583 10 1PX 0.02994 0.11306 0.09168 0.09224 0.19750 11 1PY -0.07567 0.04514 -0.23936 0.12448 0.05977 12 1PZ -0.00393 -0.00276 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1S 0.84358 39 15 H 1S 0.84439 40 16 H 1S 0.84154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137491 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.168768 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.939352 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.938340 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166399 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140849 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 C 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 H 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 0.842579 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854085 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849244 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.363750 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366222 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849577 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 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853839 0.000000 0.000000 0.000000 14 H 0.000000 0.843583 0.000000 0.000000 15 H 0.000000 0.000000 0.844387 0.000000 16 H 0.000000 0.000000 0.000000 0.841537 Mulliken charges: 1 1 C -0.137491 2 C -0.168768 3 C 0.060648 4 C 0.061660 5 C -0.166399 6 C -0.140849 7 H 0.157421 8 H 0.145915 9 H 0.150756 10 C -0.363750 11 C -0.366222 12 H 0.150423 13 H 0.146161 14 H 0.156417 15 H 0.155613 16 H 0.158463 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008424 2 C -0.018012 3 C 0.060648 4 C 0.061660 5 C -0.015976 6 C 0.005312 10 C -0.050715 11 C -0.051342 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2353 Y= 0.0034 Z= 0.0060 Tot= 0.2354 N-N= 1.864474008703D+02 E-N=-3.227546239058D+02 KE=-2.478539258644D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.083230 -1.078680 2 O -1.006938 -0.998308 3 O -0.983763 -0.980125 4 O -0.896436 -0.886671 5 O -0.832893 -0.832418 6 O -0.763905 -0.752509 7 O -0.716138 -0.712324 8 O -0.625027 -0.603903 9 O -0.600875 -0.555472 10 O -0.589496 -0.590518 11 O -0.523776 -0.504741 12 O -0.520319 -0.477332 13 O -0.503363 -0.506267 14 O -0.487748 -0.471992 15 O -0.484198 -0.468399 16 O -0.444679 -0.422512 17 O -0.424583 -0.420283 18 O -0.395489 -0.399447 19 O -0.392832 -0.393844 20 O -0.314032 -0.336951 21 V -0.026272 -0.291662 22 V 0.040801 -0.252970 23 V 0.041921 -0.248203 24 V 0.097565 -0.216267 25 V 0.144507 -0.195506 26 V 0.146452 -0.192782 27 V 0.158391 -0.209355 28 V 0.171488 -0.174578 29 V 0.190813 -0.181963 30 V 0.198948 -0.192038 31 V 0.201151 -0.203919 32 V 0.214004 -0.185505 33 V 0.217722 -0.201054 34 V 0.220364 -0.219281 35 V 0.222050 -0.215635 36 V 0.225034 -0.212390 37 V 0.227142 -0.183764 38 V 0.230077 -0.198299 39 V 0.230609 -0.226518 40 V 0.242226 -0.221241 Total kinetic energy from orbitals=-2.478539258644D+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 -0.009707842 -0.005088979 0.005980238 2 6 0.009558935 0.002654758 -0.005654927 3 6 -0.010069071 -0.003859320 0.006622513 4 6 0.004427286 0.001774158 -0.002496316 5 6 0.000262878 -0.007250945 -0.001361182 6 6 -0.004063113 0.008700283 0.004132321 7 1 0.000513794 0.000212971 -0.001126765 8 1 -0.000701375 -0.000140979 0.000339518 9 1 0.000316722 0.000479735 -0.000447806 10 6 0.008923198 0.002831110 -0.004937346 11 6 -0.000670150 0.000568254 -0.000726380 12 1 -0.000265849 -0.001144732 0.000073360 13 1 -0.000077640 0.000338436 0.000046997 14 1 0.000209846 -0.000476427 0.000304759 15 1 0.000715095 0.000682872 -0.000796942 16 1 0.000627286 -0.000281194 0.000047959 ------------------------------------------------------------------- Cartesian Forces: Max 0.010069071 RMS 0.003977049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012800183 RMS 0.002477402 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 --- 0.01043 0.01426 0.01588 0.01742 0.01820 Eigenvalues --- 0.01923 0.02042 0.02119 0.02355 0.02703 Eigenvalues --- 0.02704 0.02837 0.02838 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22410 0.24419 0.24998 Eigenvalues --- 0.25000 0.33067 0.33642 0.34766 0.34817 Eigenvalues --- 0.34931 0.34986 0.35073 0.35912 0.35940 Eigenvalues --- 0.35961 0.35962 0.37202 0.51386 0.53089 Eigenvalues --- 0.54269 0.56446 RFO step: Lambda=-9.17683398D-04 EMin= 1.04269119D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01017613 RMS(Int)= 0.00004948 Iteration 2 RMS(Cart)= 0.00004527 RMS(Int)= 0.00002118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56413 -0.01203 0.00000 -0.02261 -0.02261 2.54152 R2 2.74592 0.00253 0.00000 0.00601 0.00602 2.75193 R3 2.05787 -0.00045 0.00000 -0.00129 -0.00129 2.05658 R4 2.77928 -0.00036 0.00000 -0.00065 -0.00065 2.77863 R5 2.05973 -0.00058 0.00000 -0.00167 -0.00167 2.05807 R6 2.80586 -0.00028 0.00000 -0.00008 -0.00008 2.80578 R7 2.55788 -0.01280 0.00000 -0.02355 -0.02355 2.53433 R8 2.79780 -0.00576 0.00000 -0.01637 -0.01637 2.78143 R9 2.53869 -0.00038 0.00000 -0.00067 -0.00067 2.53802 R10 2.55893 -0.00908 0.00000 -0.01700 -0.01700 2.54194 R11 2.06057 -0.00118 0.00000 -0.00337 -0.00337 2.05720 R12 2.05697 -0.00002 0.00000 -0.00007 -0.00007 2.05691 R13 2.04142 -0.00076 0.00000 -0.00211 -0.00211 2.03930 R14 2.04142 -0.00093 0.00000 -0.00259 -0.00259 2.03884 R15 2.04175 -0.00043 0.00000 -0.00120 -0.00120 2.04055 R16 2.04220 -0.00047 0.00000 -0.00131 -0.00131 2.04088 A1 2.10725 0.00025 0.00000 -0.00056 -0.00055 2.10670 A2 2.12892 -0.00079 0.00000 -0.00382 -0.00382 2.12510 A3 2.04701 0.00053 0.00000 0.00438 0.00438 2.05139 A4 2.12824 -0.00004 0.00000 -0.00015 -0.00016 2.12808 A5 2.12111 -0.00035 0.00000 -0.00220 -0.00221 2.11889 A6 2.03376 0.00040 0.00000 0.00246 0.00245 2.03620 A7 2.04929 -0.00068 0.00000 -0.00112 -0.00113 2.04817 A8 2.09428 0.00038 0.00000 0.00074 0.00074 2.09502 A9 2.13961 0.00029 0.00000 0.00038 0.00038 2.13999 A10 2.04454 -0.00072 0.00000 -0.00142 -0.00142 2.04311 A11 2.14525 0.00033 0.00000 0.00061 0.00061 2.14586 A12 2.09335 0.00039 0.00000 0.00085 0.00085 2.09420 A13 2.12585 0.00068 0.00000 0.00279 0.00279 2.12864 A14 2.03310 -0.00029 0.00000 -0.00108 -0.00108 2.03202 A15 2.12422 -0.00039 0.00000 -0.00170 -0.00170 2.12251 A16 2.10810 0.00052 0.00000 0.00051 0.00052 2.10862 A17 2.04828 0.00010 0.00000 0.00196 0.00196 2.05023 A18 2.12681 -0.00062 0.00000 -0.00247 -0.00247 2.12433 A19 2.16168 -0.00053 0.00000 -0.00322 -0.00330 2.15838 A20 2.15602 -0.00057 0.00000 -0.00342 -0.00350 2.15253 A21 1.96534 0.00111 0.00000 0.00701 0.00693 1.97227 A22 2.15347 0.00003 0.00000 0.00030 0.00023 2.15371 A23 2.16189 -0.00033 0.00000 -0.00199 -0.00206 2.15983 A24 1.96771 0.00031 0.00000 0.00200 0.00193 1.96964 D1 -0.00743 0.00005 0.00000 0.00354 0.00354 -0.00390 D2 -3.13481 -0.00013 0.00000 -0.00609 -0.00608 -3.14089 D3 3.13107 0.00010 0.00000 0.00620 0.00619 3.13726 D4 0.00370 -0.00008 0.00000 -0.00343 -0.00343 0.00027 D5 -0.02291 -0.00006 0.00000 -0.00172 -0.00173 -0.02464 D6 3.11764 -0.00002 0.00000 -0.00048 -0.00048 3.11717 D7 3.12163 -0.00011 0.00000 -0.00425 -0.00425 3.11737 D8 -0.02100 -0.00007 0.00000 -0.00300 -0.00300 -0.02401 D9 0.06326 -0.00007 0.00000 -0.00321 -0.00321 0.06005 D10 -3.07488 -0.00003 0.00000 -0.00117 -0.00117 -3.07605 D11 -3.09188 0.00009 0.00000 0.00594 0.00595 -3.08593 D12 0.05317 0.00014 0.00000 0.00798 0.00798 0.06115 D13 -0.08730 0.00003 0.00000 0.00090 0.00091 -0.08640 D14 3.04389 0.00010 0.00000 0.00521 0.00520 3.04910 D15 3.05074 -0.00002 0.00000 -0.00119 -0.00119 3.04955 D16 -0.10125 0.00005 0.00000 0.00311 0.00311 -0.09814 D17 3.11538 0.00047 0.00000 0.01653 0.01653 3.13191 D18 -0.00636 -0.00024 0.00000 -0.00862 -0.00862 -0.01499 D19 -0.02257 0.00052 0.00000 0.01868 0.01868 -0.00388 D20 3.13887 -0.00019 0.00000 -0.00647 -0.00647 3.13240 D21 0.06179 0.00003 0.00000 0.00095 0.00095 0.06274 D22 -3.08697 0.00002 0.00000 0.00159 0.00159 -3.08538 D23 -3.06973 -0.00003 0.00000 -0.00322 -0.00322 -3.07295 D24 0.06470 -0.00004 0.00000 -0.00257 -0.00257 0.06212 D25 -3.13246 -0.00037 0.00000 -0.01373 -0.01373 3.13699 D26 -0.00865 0.00030 0.00000 0.00903 0.00903 0.00037 D27 -0.00155 -0.00031 0.00000 -0.00932 -0.00932 -0.01087 D28 3.12226 0.00036 0.00000 0.01343 0.01344 3.13570 D29 -0.00619 -0.00005 0.00000 -0.00070 -0.00070 -0.00690 D30 3.13648 -0.00009 0.00000 -0.00201 -0.00201 3.13447 D31 -3.14024 -0.00004 0.00000 -0.00138 -0.00138 3.14156 D32 0.00243 -0.00008 0.00000 -0.00269 -0.00269 -0.00026 Item Value Threshold Converged? Maximum Force 0.012800 0.000450 NO RMS Force 0.002477 0.000300 NO Maximum Displacement 0.040134 0.001800 NO RMS Displacement 0.010193 0.001200 NO Predicted change in Energy=-4.604293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720402 -1.207168 -0.545167 2 6 0 1.629793 -1.547807 0.164292 3 6 0 0.831520 -0.549299 0.890780 4 6 0 1.228530 0.874526 0.750744 5 6 0 2.454850 1.155748 -0.013093 6 6 0 3.152394 0.181302 -0.624055 7 1 0 -0.823532 -0.258933 2.211468 8 1 0 3.311516 -1.949072 -1.078598 9 1 0 1.296933 -2.582593 0.231535 10 6 0 -0.204605 -0.939690 1.647492 11 6 0 0.519659 1.885828 1.278557 12 1 0 2.765961 2.197747 -0.063544 13 1 0 4.055228 0.394660 -1.193379 14 1 0 0.803788 2.923351 1.184704 15 1 0 -0.508225 -1.969809 1.750976 16 1 0 -0.390165 1.749650 1.844290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344914 0.000000 3 C 2.462237 1.470389 0.000000 4 C 2.870282 2.524408 1.484757 0.000000 5 C 2.436595 2.832207 2.521779 1.471867 0.000000 6 C 1.456259 2.435082 2.866175 2.464119 1.345135 7 H 4.588862 3.445422 2.137224 2.762137 4.206873 8 H 1.088295 2.129315 3.462398 3.957023 3.392505 9 H 2.126341 1.089082 2.187578 3.496560 3.921200 10 C 3.665374 2.436125 1.341110 2.479801 3.771088 11 C 4.211397 3.776749 2.485451 1.343062 2.438512 12 H 3.439111 3.920709 3.492715 2.185789 1.088622 13 H 2.183528 3.391045 3.953109 3.464117 2.129212 14 H 4.871042 4.659912 3.485176 2.136916 2.699100 15 H 4.034591 2.695695 2.133706 3.479514 4.654122 16 H 4.912017 4.216142 2.772519 2.140528 3.449159 6 7 8 9 10 6 C 0.000000 7 H 4.903263 0.000000 8 H 2.184130 5.547949 0.000000 9 H 3.437134 3.716975 2.485225 0.000000 10 C 4.205472 1.079152 4.562185 2.637931 0.000000 11 C 3.668328 2.697125 5.296896 4.654803 2.940106 12 H 2.128275 4.908709 4.303961 5.009668 4.647088 13 H 1.088467 5.985188 2.461578 4.301466 5.291240 14 H 4.038117 3.718782 5.928891 5.609558 4.019218 15 H 4.864995 1.799602 4.753666 2.437785 1.078906 16 H 4.593710 2.087351 5.993853 4.920936 2.702908 11 12 13 14 15 11 C 0.000000 12 H 2.635224 0.000000 13 H 4.564460 2.487943 0.000000 14 H 1.079811 2.436134 4.756198 0.000000 15 H 4.018165 5.601901 5.923263 5.097553 0.000000 16 H 1.079990 3.715071 5.552022 1.799486 3.722502 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 1.848152 -0.719363 -0.032432 2 6 0 0.695742 -1.412563 -0.047232 3 6 0 -0.613664 -0.745630 0.004699 4 6 0 -0.623832 0.739066 -0.004216 5 6 0 0.681029 1.417977 0.048782 6 6 0 1.840025 0.735467 0.031568 7 1 0 -2.726619 -1.048121 0.112643 8 1 0 2.815878 -1.216052 -0.066977 9 1 0 0.688551 -2.500606 -0.094264 10 6 0 -1.737028 -1.475788 0.063839 11 6 0 -1.754462 1.461464 -0.064492 12 1 0 0.659829 2.505347 0.096483 13 1 0 2.802898 1.241986 0.064352 14 1 0 -1.770533 2.541152 -0.067254 15 1 0 -1.743575 -2.554673 0.062698 16 1 0 -2.742203 1.027180 -0.110780 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2203412 2.3655005 1.3655226 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 186.8321680234 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Reactants\Xylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000022 -0.000018 -0.006361 Ang= 0.73 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) = 0.873522439085E-01 A.U. after 12 cycles NFock= 11 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 0.001766367 -0.001008534 -0.001457471 2 6 -0.000355689 -0.001245834 -0.000087667 3 6 -0.000073055 0.000466538 -0.000104008 4 6 0.000265979 0.001482768 0.000228054 5 6 -0.000526550 0.000969246 0.000281458 6 6 0.002203191 0.000170000 -0.001370514 7 1 -0.000367786 0.000182453 0.000449662 8 1 0.000561956 0.000057874 -0.000364579 9 1 -0.000453811 -0.000458305 0.000294970 10 6 -0.002888534 -0.000973127 0.001475723 11 6 -0.000473565 0.000607837 0.000940352 12 1 0.000255112 0.000719069 -0.000062880 13 1 0.000404225 -0.000355474 -0.000281366 14 1 -0.000094501 -0.000110430 -0.000179674 15 1 -0.000132244 -0.000441217 0.000421058 16 1 -0.000091094 -0.000062866 -0.000183117 ------------------------------------------------------------------- Cartesian Forces: Max 0.002888534 RMS 0.000845033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004300528 RMS 0.000965506 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.20D-04 DEPred=-4.60D-04 R= 6.96D-01 TightC=F SS= 1.41D+00 RLast= 5.86D-02 DXNew= 5.0454D-01 1.7572D-01 Trust test= 6.96D-01 RLast= 5.86D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01043 0.01426 0.01590 0.01740 0.01820 Eigenvalues --- 0.01923 0.02040 0.02118 0.02354 0.02693 Eigenvalues --- 0.02726 0.02837 0.02867 0.15940 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16206 0.21992 0.22215 0.24443 0.24970 Eigenvalues --- 0.25000 0.32129 0.33599 0.34780 0.34832 Eigenvalues --- 0.34935 0.34982 0.35629 0.35894 0.35929 Eigenvalues --- 0.35961 0.36141 0.36695 0.51434 0.53676 Eigenvalues --- 0.56287 0.71420 RFO step: Lambda=-4.63979875D-05 EMin= 1.04270353D-02 Quartic linear search produced a step of -0.23404. Iteration 1 RMS(Cart)= 0.00354908 RMS(Int)= 0.00000548 Iteration 2 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000368 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54152 0.00350 0.00529 -0.00143 0.00386 2.54538 R2 2.75193 0.00148 -0.00141 0.00485 0.00344 2.75538 R3 2.05658 0.00044 0.00030 0.00060 0.00090 2.05748 R4 2.77863 0.00288 0.00015 0.00600 0.00615 2.78478 R5 2.05807 0.00059 0.00039 0.00082 0.00121 2.05928 R6 2.80578 0.00238 0.00002 0.00521 0.00523 2.81101 R7 2.53433 0.00430 0.00551 -0.00071 0.00480 2.53913 R8 2.78143 0.00216 0.00383 -0.00006 0.00377 2.78519 R9 2.53802 0.00090 0.00016 0.00103 0.00119 2.53921 R10 2.54194 0.00286 0.00398 -0.00084 0.00314 2.54508 R11 2.05720 0.00076 0.00079 0.00071 0.00149 2.05869 R12 2.05691 0.00041 0.00002 0.00088 0.00090 2.05781 R13 2.03930 0.00056 0.00049 0.00058 0.00108 2.04038 R14 2.03884 0.00050 0.00061 0.00031 0.00092 2.03975 R15 2.04055 -0.00012 0.00028 -0.00059 -0.00031 2.04023 R16 2.04088 -0.00001 0.00031 -0.00040 -0.00010 2.04079 A1 2.10670 -0.00018 0.00013 -0.00042 -0.00029 2.10641 A2 2.12510 0.00061 0.00089 0.00147 0.00237 2.12747 A3 2.05139 -0.00043 -0.00102 -0.00106 -0.00208 2.04931 A4 2.12808 0.00058 0.00004 0.00211 0.00215 2.13022 A5 2.11889 0.00011 0.00052 0.00017 0.00069 2.11959 A6 2.03620 -0.00069 -0.00057 -0.00227 -0.00284 2.03337 A7 2.04817 -0.00083 0.00026 -0.00311 -0.00284 2.04532 A8 2.09502 0.00045 -0.00017 0.00171 0.00153 2.09655 A9 2.13999 0.00038 -0.00009 0.00138 0.00129 2.14128 A10 2.04311 0.00031 0.00033 0.00015 0.00048 2.04360 A11 2.14586 -0.00064 -0.00014 -0.00161 -0.00176 2.14410 A12 2.09420 0.00034 -0.00020 0.00146 0.00126 2.09546 A13 2.12864 0.00056 -0.00065 0.00260 0.00195 2.13058 A14 2.03202 -0.00023 0.00025 -0.00097 -0.00071 2.03130 A15 2.12251 -0.00033 0.00040 -0.00162 -0.00122 2.12129 A16 2.10862 -0.00043 -0.00012 -0.00113 -0.00125 2.10736 A17 2.05023 -0.00024 -0.00046 -0.00096 -0.00142 2.04881 A18 2.12433 0.00067 0.00058 0.00210 0.00268 2.12701 A19 2.15838 0.00013 0.00077 -0.00039 0.00040 2.15878 A20 2.15253 0.00017 0.00082 -0.00022 0.00061 2.15314 A21 1.97227 -0.00030 -0.00162 0.00061 -0.00100 1.97127 A22 2.15371 -0.00001 -0.00005 0.00000 -0.00005 2.15366 A23 2.15983 -0.00007 0.00048 -0.00097 -0.00048 2.15935 A24 1.96964 0.00009 -0.00045 0.00098 0.00053 1.97017 D1 -0.00390 -0.00002 -0.00083 0.00105 0.00022 -0.00367 D2 -3.14089 0.00002 0.00142 -0.00156 -0.00014 -3.14103 D3 3.13726 -0.00003 -0.00145 0.00163 0.00018 3.13744 D4 0.00027 0.00001 0.00080 -0.00098 -0.00018 0.00009 D5 -0.02464 -0.00001 0.00040 -0.00081 -0.00041 -0.02505 D6 3.11717 0.00000 0.00011 -0.00029 -0.00018 3.11699 D7 3.11737 0.00000 0.00100 -0.00137 -0.00037 3.11700 D8 -0.02401 0.00001 0.00070 -0.00084 -0.00014 -0.02414 D9 0.06005 -0.00002 0.00075 -0.00234 -0.00158 0.05847 D10 -3.07605 0.00004 0.00027 0.00106 0.00133 -3.07472 D11 -3.08593 -0.00005 -0.00139 0.00016 -0.00123 -3.08717 D12 0.06115 0.00001 -0.00187 0.00355 0.00168 0.06284 D13 -0.08640 0.00007 -0.00021 0.00317 0.00295 -0.08345 D14 3.04910 0.00001 -0.00122 0.00225 0.00103 3.05013 D15 3.04955 0.00001 0.00028 -0.00032 -0.00004 3.04951 D16 -0.09814 -0.00005 -0.00073 -0.00123 -0.00196 -0.10010 D17 3.13191 -0.00013 -0.00387 0.00183 -0.00204 3.12988 D18 -0.01499 0.00022 0.00202 0.00260 0.00462 -0.01037 D19 -0.00388 -0.00006 -0.00437 0.00542 0.00105 -0.00283 D20 3.13240 0.00028 0.00151 0.00620 0.00771 3.14011 D21 0.06274 -0.00005 -0.00022 -0.00285 -0.00307 0.05967 D22 -3.08538 -0.00001 -0.00037 -0.00074 -0.00112 -3.08649 D23 -3.07295 0.00001 0.00075 -0.00195 -0.00120 -3.07414 D24 0.06212 0.00005 0.00060 0.00015 0.00076 0.06288 D25 3.13699 0.00019 0.00321 0.00083 0.00405 3.14104 D26 0.00037 -0.00014 -0.00211 -0.00008 -0.00219 -0.00182 D27 -0.01087 0.00014 0.00218 -0.00011 0.00207 -0.00880 D28 3.13570 -0.00020 -0.00314 -0.00102 -0.00417 3.13153 D29 -0.00690 0.00006 0.00016 0.00175 0.00192 -0.00498 D30 3.13447 0.00005 0.00047 0.00120 0.00167 3.13614 D31 3.14156 0.00002 0.00032 -0.00046 -0.00014 3.14142 D32 -0.00026 0.00001 0.00063 -0.00101 -0.00038 -0.00064 Item Value Threshold Converged? Maximum Force 0.004301 0.000450 NO RMS Force 0.000966 0.000300 NO Maximum Displacement 0.012270 0.001800 NO RMS Displacement 0.003547 0.001200 NO Predicted change in Energy=-5.731224D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722964 -1.208170 -0.547443 2 6 0 1.630122 -1.548620 0.162543 3 6 0 0.828220 -0.549622 0.890954 4 6 0 1.228763 0.876160 0.751532 5 6 0 2.456351 1.156635 -0.014383 6 6 0 3.156080 0.181880 -0.626012 7 1 0 -0.828203 -0.260416 2.215057 8 1 0 3.315763 -1.948935 -1.081562 9 1 0 1.295739 -2.583574 0.230026 10 6 0 -0.209467 -0.940969 1.649538 11 6 0 0.519553 1.887508 1.280402 12 1 0 2.768161 2.199270 -0.064442 13 1 0 4.059949 0.393527 -1.195245 14 1 0 0.802240 2.925120 1.185095 15 1 0 -0.510443 -1.971916 1.757469 16 1 0 -0.391746 1.750562 1.843470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346955 0.000000 3 C 2.468345 1.473644 0.000000 4 C 2.874788 2.527362 1.487524 0.000000 5 C 2.438758 2.834142 2.526214 1.473860 0.000000 6 C 1.458082 2.438237 2.873189 2.468645 1.346796 7 H 4.597873 3.451905 2.140240 2.768541 4.215060 8 H 1.088773 2.132940 3.469404 3.961940 3.394411 9 H 2.129122 1.089723 2.189146 3.499459 3.923763 10 C 3.673863 2.442229 1.343651 2.485333 3.778248 11 C 4.216546 3.780205 2.487277 1.343691 2.441686 12 H 3.441800 3.923434 3.497508 2.187734 1.089413 13 H 2.184631 3.394051 3.960533 3.469653 2.132673 14 H 4.875957 4.663191 3.487266 2.137320 2.702290 15 H 4.043617 2.702774 2.136770 3.485439 4.661454 16 H 4.916501 4.218776 2.772445 2.140784 3.451960 6 7 8 9 10 6 C 0.000000 7 H 4.913432 0.000000 8 H 2.184811 5.557990 0.000000 9 H 3.441134 3.721363 2.490687 0.000000 10 C 4.214953 1.079722 4.571886 2.641744 0.000000 11 C 3.673535 2.702518 5.302448 4.657931 2.944149 12 H 2.129720 4.917317 4.306043 5.013017 4.654579 13 H 1.088944 5.995984 2.460460 4.305274 5.301092 14 H 4.043024 3.723816 5.933966 5.612612 4.023171 15 H 4.874752 1.799887 4.764501 2.443256 1.079392 16 H 4.598498 2.091077 5.998976 4.922961 2.704659 11 12 13 14 15 11 C 0.000000 12 H 2.638568 0.000000 13 H 4.571127 2.491614 0.000000 14 H 1.079645 2.439887 4.763156 0.000000 15 H 4.022889 5.609581 5.933154 5.102128 0.000000 16 H 1.079938 3.718398 5.558140 1.799624 3.725363 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 1.849250 -0.725615 -0.032224 2 6 0 0.692495 -1.415518 -0.047690 3 6 0 -0.618762 -0.744978 0.003405 4 6 0 -0.622219 0.742524 -0.003682 5 6 0 0.687231 1.416995 0.048225 6 6 0 1.846141 0.731047 0.032031 7 1 0 -2.735389 -1.042303 0.113469 8 1 0 2.816726 -1.223870 -0.066248 9 1 0 0.680471 -2.504147 -0.094998 10 6 0 -1.746527 -1.472944 0.063472 11 6 0 -1.751350 1.468458 -0.063597 12 1 0 0.669734 2.505210 0.096206 13 1 0 2.811887 1.233057 0.065489 14 1 0 -1.764194 2.548014 -0.068758 15 1 0 -1.756872 -2.552277 0.067922 16 1 0 -2.739917 1.036500 -0.112726 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2134536 2.3566570 1.3613337 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 186.6616007666 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Reactants\Xylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000013 0.000013 0.001643 Ang= -0.19 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) = 0.872947408834E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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 -0.000157751 -0.000172392 0.000057069 2 6 0.000145636 0.000555249 -0.000215952 3 6 -0.000172827 -0.000114609 0.000327631 4 6 0.000155020 0.000272692 -0.000196562 5 6 -0.000320811 -0.000547752 0.000210086 6 6 0.000270099 0.000236467 -0.000132965 7 1 -0.000054743 0.000062016 0.000036007 8 1 0.000122513 0.000173734 -0.000034326 9 1 -0.000182351 0.000004533 0.000180697 10 6 0.000124177 0.000018037 -0.000218798 11 6 0.000043789 -0.000270062 0.000062642 12 1 0.000028272 0.000233298 -0.000034752 13 1 -0.000039884 -0.000216879 0.000004302 14 1 0.000020931 -0.000090967 -0.000045904 15 1 0.000001642 -0.000064686 0.000048301 16 1 0.000016290 -0.000078679 -0.000047475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555249 RMS 0.000188689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385808 RMS 0.000128661 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.75D-05 DEPred=-5.73D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 5.0454D-01 5.8293D-02 Trust test= 1.00D+00 RLast= 1.94D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01042 0.01425 0.01594 0.01755 0.01821 Eigenvalues --- 0.01924 0.02041 0.02118 0.02355 0.02661 Eigenvalues --- 0.02728 0.02837 0.02868 0.14952 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16045 0.21132 0.22019 0.24036 0.24786 Eigenvalues --- 0.25001 0.32945 0.33749 0.34699 0.34813 Eigenvalues --- 0.34935 0.34990 0.35847 0.35868 0.35922 Eigenvalues --- 0.35961 0.36108 0.38241 0.51438 0.53662 Eigenvalues --- 0.56336 0.75578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.45495822D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01521 -0.01521 Iteration 1 RMS(Cart)= 0.00119855 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54538 -0.00002 0.00006 -0.00006 0.00000 2.54538 R2 2.75538 -0.00012 0.00005 -0.00007 -0.00001 2.75536 R3 2.05748 -0.00003 0.00001 -0.00007 -0.00005 2.05743 R4 2.78478 -0.00027 0.00009 -0.00051 -0.00041 2.78437 R5 2.05928 0.00006 0.00002 0.00023 0.00025 2.05953 R6 2.81101 -0.00026 0.00008 -0.00053 -0.00045 2.81056 R7 2.53913 -0.00014 0.00007 -0.00023 -0.00015 2.53898 R8 2.78519 -0.00016 0.00006 -0.00043 -0.00037 2.78482 R9 2.53921 -0.00039 0.00002 -0.00064 -0.00062 2.53858 R10 2.54508 0.00002 0.00005 0.00006 0.00011 2.54519 R11 2.05869 0.00023 0.00002 0.00073 0.00075 2.05944 R12 2.05781 -0.00008 0.00001 -0.00018 -0.00017 2.05764 R13 2.04038 0.00009 0.00002 0.00029 0.00031 2.04068 R14 2.03975 0.00007 0.00001 0.00021 0.00022 2.03998 R15 2.04023 -0.00008 0.00000 -0.00025 -0.00025 2.03998 R16 2.04079 -0.00003 0.00000 -0.00010 -0.00010 2.04069 A1 2.10641 -0.00004 0.00000 -0.00018 -0.00019 2.10622 A2 2.12747 0.00024 0.00004 0.00156 0.00159 2.12906 A3 2.04931 -0.00020 -0.00003 -0.00137 -0.00140 2.04790 A4 2.13022 0.00022 0.00003 0.00106 0.00109 2.13131 A5 2.11959 0.00014 0.00001 0.00115 0.00116 2.12074 A6 2.03337 -0.00036 -0.00004 -0.00221 -0.00226 2.03111 A7 2.04532 -0.00019 -0.00004 -0.00104 -0.00108 2.04424 A8 2.09655 0.00007 0.00002 0.00044 0.00046 2.09701 A9 2.14128 0.00012 0.00002 0.00061 0.00063 2.14191 A10 2.04360 0.00010 0.00001 0.00036 0.00037 2.04396 A11 2.14410 -0.00035 -0.00003 -0.00149 -0.00152 2.14258 A12 2.09546 0.00025 0.00002 0.00114 0.00116 2.09662 A13 2.13058 0.00011 0.00003 0.00067 0.00070 2.13129 A14 2.03130 -0.00007 -0.00001 -0.00045 -0.00046 2.03084 A15 2.12129 -0.00003 -0.00002 -0.00023 -0.00024 2.12105 A16 2.10736 -0.00021 -0.00002 -0.00095 -0.00097 2.10640 A17 2.04881 -0.00011 -0.00002 -0.00096 -0.00099 2.04783 A18 2.12701 0.00032 0.00004 0.00191 0.00195 2.12896 A19 2.15878 -0.00002 0.00001 -0.00011 -0.00010 2.15867 A20 2.15314 0.00002 0.00001 0.00011 0.00012 2.15326 A21 1.97127 0.00000 -0.00002 0.00000 -0.00002 1.97125 A22 2.15366 -0.00003 0.00000 -0.00020 -0.00020 2.15346 A23 2.15935 -0.00007 -0.00001 -0.00050 -0.00051 2.15884 A24 1.97017 0.00010 0.00001 0.00070 0.00071 1.97088 D1 -0.00367 -0.00002 0.00000 -0.00083 -0.00082 -0.00449 D2 -3.14103 0.00002 0.00000 0.00107 0.00107 -3.13995 D3 3.13744 -0.00003 0.00000 -0.00133 -0.00133 3.13612 D4 0.00009 0.00001 0.00000 0.00057 0.00057 0.00066 D5 -0.02505 -0.00001 -0.00001 -0.00024 -0.00024 -0.02529 D6 3.11699 0.00000 0.00000 0.00014 0.00014 3.11713 D7 3.11700 0.00000 -0.00001 0.00024 0.00024 3.11724 D8 -0.02414 0.00001 0.00000 0.00062 0.00062 -0.02353 D9 0.05847 0.00003 -0.00002 0.00152 0.00149 0.05996 D10 -3.07472 0.00000 0.00002 -0.00028 -0.00026 -3.07497 D11 -3.08717 -0.00001 -0.00002 -0.00029 -0.00030 -3.08747 D12 0.06284 -0.00004 0.00003 -0.00208 -0.00205 0.06078 D13 -0.08345 -0.00002 0.00004 -0.00118 -0.00113 -0.08458 D14 3.05013 -0.00001 0.00002 -0.00034 -0.00033 3.04981 D15 3.04951 0.00001 0.00000 0.00066 0.00066 3.05017 D16 -0.10010 0.00003 -0.00003 0.00150 0.00147 -0.09863 D17 3.12988 0.00003 -0.00003 0.00146 0.00143 3.13131 D18 -0.01037 0.00005 0.00007 0.00263 0.00270 -0.00766 D19 -0.00283 -0.00001 0.00002 -0.00042 -0.00041 -0.00324 D20 3.14011 0.00002 0.00012 0.00074 0.00086 3.14097 D21 0.05967 0.00001 -0.00005 0.00027 0.00023 0.05990 D22 -3.08649 -0.00001 -0.00002 -0.00044 -0.00046 -3.08695 D23 -3.07414 0.00000 -0.00002 -0.00053 -0.00054 -3.07469 D24 0.06288 -0.00002 0.00001 -0.00124 -0.00123 0.06165 D25 3.14104 0.00001 0.00006 0.00026 0.00033 3.14137 D26 -0.00182 -0.00003 -0.00003 -0.00127 -0.00130 -0.00312 D27 -0.00880 0.00003 0.00003 0.00112 0.00115 -0.00765 D28 3.13153 -0.00001 -0.00006 -0.00041 -0.00048 3.13105 D29 -0.00498 0.00001 0.00003 0.00051 0.00054 -0.00444 D30 3.13614 0.00001 0.00003 0.00012 0.00014 3.13629 D31 3.14142 0.00003 0.00000 0.00126 0.00126 -3.14051 D32 -0.00064 0.00002 -0.00001 0.00087 0.00086 0.00022 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.004911 0.001800 NO RMS Displacement 0.001199 0.001200 YES Predicted change in Energy=-2.862631D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722999 -1.207847 -0.547795 2 6 0 1.629814 -1.547395 0.162096 3 6 0 0.828290 -0.549162 0.891529 4 6 0 1.229223 0.876182 0.751301 5 6 0 2.456696 1.156306 -0.014548 6 6 0 3.156963 0.181935 -0.626303 7 1 0 -0.828917 -0.259677 2.214600 8 1 0 3.316621 -1.947909 -1.081917 9 1 0 1.294205 -2.581984 0.231199 10 6 0 -0.209793 -0.940448 1.649458 11 6 0 0.519626 1.886419 1.280932 12 1 0 2.767994 2.199486 -0.065110 13 1 0 4.060997 0.391991 -1.195692 14 1 0 0.801312 2.924156 1.185548 15 1 0 -0.510251 -1.971577 1.758267 16 1 0 -0.391732 1.747964 1.843437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346957 0.000000 3 C 2.468895 1.473425 0.000000 4 C 2.874403 2.526135 1.487285 0.000000 5 C 2.438132 2.832832 2.526123 1.473663 0.000000 6 C 1.458075 2.438102 2.874201 2.468998 1.346854 7 H 4.598474 3.452006 2.140246 2.769000 4.215371 8 H 1.088745 2.133846 3.470270 3.961490 3.393361 9 H 2.129915 1.089854 2.187574 3.497662 3.922574 10 C 3.674329 2.442291 1.343569 2.485477 3.778287 11 C 4.215872 3.778279 2.485752 1.343361 2.442043 12 H 3.441646 3.922524 3.497523 2.187572 1.089811 13 H 2.183917 3.393444 3.961396 3.470470 2.133790 14 H 4.875532 4.661399 3.485845 2.136792 2.702928 15 H 4.044145 2.703252 2.136865 3.485611 4.661470 16 H 4.914911 4.215797 2.769723 2.140154 3.451913 6 7 8 9 10 6 C 0.000000 7 H 4.914569 0.000000 8 H 2.183875 5.559014 0.000000 9 H 3.441573 3.719494 2.493289 0.000000 10 C 4.215907 1.079884 4.572853 2.639718 0.000000 11 C 3.674011 2.701116 5.301727 4.654948 2.942624 12 H 2.129964 4.917552 4.305319 5.012215 4.654690 13 H 1.088855 5.997168 2.458084 4.305309 5.301879 14 H 4.043720 3.722014 5.933397 5.609929 4.021531 15 H 4.875679 1.800109 4.765727 2.441433 1.079510 16 H 4.598401 2.087944 5.997420 4.918347 2.701534 11 12 13 14 15 11 C 0.000000 12 H 2.639129 0.000000 13 H 4.572559 2.493413 0.000000 14 H 1.079511 2.440723 4.765261 0.000000 15 H 4.021520 5.609755 5.933687 5.100629 0.000000 16 H 1.079885 3.718909 5.558935 1.799889 3.722403 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 1.848208 -0.728210 -0.032356 2 6 0 0.689948 -1.415580 -0.048132 3 6 0 -0.620371 -0.743765 0.003927 4 6 0 -0.620688 0.743499 -0.003759 5 6 0 0.689751 1.415616 0.048133 6 6 0 1.848001 0.728432 0.032258 7 1 0 -2.737547 -1.037714 0.112622 8 1 0 2.815374 -1.227040 -0.065861 9 1 0 0.674300 -2.504327 -0.094701 10 6 0 -1.749193 -1.470000 0.063277 11 6 0 -1.749143 1.469900 -0.063329 12 1 0 0.673645 2.504289 0.095216 13 1 0 2.815161 1.227515 0.065795 14 1 0 -1.761112 2.549328 -0.069283 15 1 0 -1.761227 -2.549428 0.068902 16 1 0 -2.737672 1.038025 -0.112808 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2160495 2.3559166 1.3615506 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 186.6721816349 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Reactants\Xylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000003 0.000761 Ang= 0.09 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) = 0.872916936765E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-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 -0.000180309 -0.000199582 0.000118540 2 6 0.000225657 0.000132432 -0.000076012 3 6 -0.000136733 -0.000093778 0.000034440 4 6 0.000267654 0.000014684 -0.000150156 5 6 -0.000073207 -0.000214753 0.000022509 6 6 0.000052525 0.000238397 -0.000032895 7 1 -0.000014294 0.000008856 0.000003317 8 1 -0.000007713 0.000046859 -0.000005270 9 1 -0.000043846 -0.000033375 0.000005945 10 6 0.000072943 -0.000038068 -0.000034958 11 6 -0.000112882 0.000136699 0.000043770 12 1 0.000011862 0.000061160 -0.000004693 13 1 -0.000055192 -0.000050485 0.000043085 14 1 0.000016700 0.000006127 0.000005806 15 1 -0.000008125 0.000002226 0.000000660 16 1 -0.000015037 -0.000017398 0.000025912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267654 RMS 0.000097503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195356 RMS 0.000045819 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.05D-06 DEPred=-2.86D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 7.76D-03 DXNew= 5.0454D-01 2.3273D-02 Trust test= 1.06D+00 RLast= 7.76D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01035 0.01425 0.01591 0.01788 0.01825 Eigenvalues --- 0.01942 0.02043 0.02129 0.02358 0.02636 Eigenvalues --- 0.02729 0.02837 0.02925 0.12115 0.15991 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16032 0.20348 0.22018 0.23842 0.24715 Eigenvalues --- 0.25129 0.33305 0.34160 0.34376 0.34843 Eigenvalues --- 0.34937 0.35073 0.35740 0.35921 0.35930 Eigenvalues --- 0.35965 0.36323 0.39599 0.51469 0.53986 Eigenvalues --- 0.61313 0.74170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.65372950D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06778 -0.06484 -0.00294 Iteration 1 RMS(Cart)= 0.00047864 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54538 -0.00020 0.00001 -0.00040 -0.00039 2.54499 R2 2.75536 0.00009 0.00001 0.00034 0.00035 2.75571 R3 2.05743 -0.00003 0.00000 -0.00009 -0.00009 2.05734 R4 2.78437 -0.00002 -0.00001 0.00003 0.00002 2.78439 R5 2.05953 0.00005 0.00002 0.00017 0.00019 2.05972 R6 2.81056 0.00010 -0.00002 0.00042 0.00040 2.81096 R7 2.53898 -0.00005 0.00000 -0.00009 -0.00009 2.53889 R8 2.78482 -0.00011 -0.00001 -0.00034 -0.00035 2.78447 R9 2.53858 0.00018 -0.00004 0.00034 0.00030 2.53889 R10 2.54519 -0.00010 0.00002 -0.00020 -0.00018 2.54501 R11 2.05944 0.00006 0.00006 0.00024 0.00030 2.05974 R12 2.05764 -0.00008 -0.00001 -0.00023 -0.00024 2.05740 R13 2.04068 0.00002 0.00002 0.00007 0.00010 2.04078 R14 2.03998 0.00000 0.00002 0.00002 0.00004 2.04002 R15 2.03998 0.00001 -0.00002 0.00001 -0.00001 2.03997 R16 2.04069 0.00003 -0.00001 0.00008 0.00007 2.04076 A1 2.10622 0.00000 -0.00001 -0.00002 -0.00004 2.10619 A2 2.12906 0.00003 0.00011 0.00032 0.00043 2.12949 A3 2.04790 -0.00003 -0.00010 -0.00029 -0.00039 2.04751 A4 2.13131 0.00003 0.00008 0.00024 0.00032 2.13163 A5 2.12074 0.00001 0.00008 0.00017 0.00025 2.12099 A6 2.03111 -0.00004 -0.00016 -0.00040 -0.00056 2.03055 A7 2.04424 -0.00004 -0.00008 -0.00024 -0.00032 2.04392 A8 2.09701 -0.00003 0.00004 -0.00009 -0.00006 2.09696 A9 2.14191 0.00007 0.00005 0.00033 0.00037 2.14228 A10 2.04396 -0.00001 0.00003 0.00001 0.00003 2.04400 A11 2.14258 -0.00002 -0.00011 -0.00021 -0.00032 2.14226 A12 2.09662 0.00003 0.00008 0.00020 0.00029 2.09690 A13 2.13129 0.00003 0.00005 0.00023 0.00028 2.13157 A14 2.03084 -0.00002 -0.00003 -0.00014 -0.00017 2.03067 A15 2.12105 -0.00001 -0.00002 -0.00009 -0.00011 2.12094 A16 2.10640 -0.00001 -0.00007 -0.00016 -0.00023 2.10617 A17 2.04783 -0.00003 -0.00007 -0.00026 -0.00033 2.04750 A18 2.12896 0.00004 0.00014 0.00041 0.00055 2.12951 A19 2.15867 0.00000 -0.00001 -0.00002 -0.00003 2.15865 A20 2.15326 0.00001 0.00001 0.00006 0.00007 2.15333 A21 1.97125 -0.00001 0.00000 -0.00004 -0.00004 1.97121 A22 2.15346 0.00000 -0.00001 -0.00003 -0.00004 2.15342 A23 2.15884 -0.00001 -0.00004 -0.00011 -0.00015 2.15869 A24 1.97088 0.00001 0.00005 0.00015 0.00019 1.97107 D1 -0.00449 0.00000 -0.00006 0.00019 0.00013 -0.00436 D2 -3.13995 -0.00001 0.00007 -0.00069 -0.00062 -3.14057 D3 3.13612 0.00001 -0.00009 0.00073 0.00064 3.13676 D4 0.00066 0.00000 0.00004 -0.00014 -0.00011 0.00055 D5 -0.02529 0.00000 -0.00002 0.00025 0.00023 -0.02506 D6 3.11713 0.00000 0.00001 -0.00011 -0.00010 3.11703 D7 3.11724 -0.00001 0.00002 -0.00027 -0.00025 3.11699 D8 -0.02353 -0.00001 0.00004 -0.00063 -0.00059 -0.02412 D9 0.05996 -0.00001 0.00010 -0.00070 -0.00060 0.05936 D10 -3.07497 0.00000 -0.00001 -0.00029 -0.00031 -3.07528 D11 -3.08747 0.00000 -0.00002 0.00013 0.00011 -3.08736 D12 0.06078 0.00001 -0.00013 0.00054 0.00041 0.06119 D13 -0.08458 0.00001 -0.00007 0.00077 0.00070 -0.08388 D14 3.04981 0.00001 -0.00002 0.00082 0.00081 3.05061 D15 3.05017 0.00000 0.00004 0.00035 0.00039 3.05056 D16 -0.09863 0.00000 0.00009 0.00040 0.00050 -0.09814 D17 3.13131 0.00000 0.00009 0.00011 0.00021 3.13152 D18 -0.00766 -0.00001 0.00020 -0.00022 -0.00002 -0.00769 D19 -0.00324 0.00001 -0.00002 0.00055 0.00052 -0.00271 D20 3.14097 0.00000 0.00008 0.00021 0.00029 3.14127 D21 0.05990 0.00000 0.00001 -0.00036 -0.00035 0.05954 D22 -3.08695 0.00000 -0.00003 -0.00039 -0.00042 -3.08737 D23 -3.07469 0.00000 -0.00004 -0.00041 -0.00045 -3.07514 D24 0.06165 0.00000 -0.00008 -0.00044 -0.00052 0.06113 D25 3.14137 -0.00001 0.00003 -0.00043 -0.00039 3.14097 D26 -0.00312 0.00001 -0.00009 0.00041 0.00032 -0.00280 D27 -0.00765 -0.00001 0.00008 -0.00037 -0.00028 -0.00793 D28 3.13105 0.00001 -0.00004 0.00047 0.00043 3.13148 D29 -0.00444 -0.00001 0.00004 -0.00015 -0.00011 -0.00455 D30 3.13629 0.00000 0.00001 0.00023 0.00024 3.13653 D31 -3.14051 0.00000 0.00008 -0.00012 -0.00004 -3.14055 D32 0.00022 0.00000 0.00006 0.00026 0.00031 0.00053 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.001370 0.001800 YES RMS Displacement 0.000479 0.001200 YES Predicted change in Energy=-2.899732D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.347 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.4581 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4873 -DE/DX = 0.0001 ! ! R7 R(3,10) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4737 -DE/DX = -0.0001 ! ! R9 R(4,11) 1.3434 -DE/DX = 0.0002 ! ! R10 R(5,6) 1.3469 -DE/DX = -0.0001 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0001 ! ! R12 R(6,13) 1.0889 -DE/DX = -0.0001 ! ! R13 R(7,10) 1.0799 -DE/DX = 0.0 ! ! R14 R(10,15) 1.0795 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0799 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6778 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.9861 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3361 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1153 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.5096 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3742 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1264 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1501 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7224 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 117.1105 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7609 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1273 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1137 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.3587 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.527 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6876 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3319 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.9805 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.6829 -DE/DX = 0.0 ! ! A20 A(3,10,15) 123.3726 -DE/DX = 0.0 ! ! A21 A(7,10,15) 112.9443 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.3842 -DE/DX = 0.0 ! ! A23 A(4,11,16) 123.6927 -DE/DX = 0.0 ! ! A24 A(14,11,16) 112.923 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2575 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9061 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6863 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0377 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4489 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 178.5984 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 178.6047 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -1.348 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 3.4355 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -176.1829 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -176.899 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 3.4827 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -4.846 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.741 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 174.7618 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -5.6512 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 179.4109 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -0.4392 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -0.1854 -DE/DX = 0.0 ! ! D20 D(4,3,10,15) 179.9646 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 3.4319 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -176.8692 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -176.1666 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 3.5323 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 179.987 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -0.1787 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) -0.438 -DE/DX = 0.0 ! ! D28 D(5,4,11,16) 179.3962 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.2545 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) 179.696 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) -179.9379 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) 0.0125 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722999 -1.207847 -0.547795 2 6 0 1.629814 -1.547395 0.162096 3 6 0 0.828290 -0.549162 0.891529 4 6 0 1.229223 0.876182 0.751301 5 6 0 2.456696 1.156306 -0.014548 6 6 0 3.156963 0.181935 -0.626303 7 1 0 -0.828917 -0.259677 2.214600 8 1 0 3.316621 -1.947909 -1.081917 9 1 0 1.294205 -2.581984 0.231199 10 6 0 -0.209793 -0.940448 1.649458 11 6 0 0.519626 1.886419 1.280932 12 1 0 2.767994 2.199486 -0.065110 13 1 0 4.060997 0.391991 -1.195692 14 1 0 0.801312 2.924156 1.185548 15 1 0 -0.510251 -1.971577 1.758267 16 1 0 -0.391732 1.747964 1.843437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346957 0.000000 3 C 2.468895 1.473425 0.000000 4 C 2.874403 2.526135 1.487285 0.000000 5 C 2.438132 2.832832 2.526123 1.473663 0.000000 6 C 1.458075 2.438102 2.874201 2.468998 1.346854 7 H 4.598474 3.452006 2.140246 2.769000 4.215371 8 H 1.088745 2.133846 3.470270 3.961490 3.393361 9 H 2.129915 1.089854 2.187574 3.497662 3.922574 10 C 3.674329 2.442291 1.343569 2.485477 3.778287 11 C 4.215872 3.778279 2.485752 1.343361 2.442043 12 H 3.441646 3.922524 3.497523 2.187572 1.089811 13 H 2.183917 3.393444 3.961396 3.470470 2.133790 14 H 4.875532 4.661399 3.485845 2.136792 2.702928 15 H 4.044145 2.703252 2.136865 3.485611 4.661470 16 H 4.914911 4.215797 2.769723 2.140154 3.451913 6 7 8 9 10 6 C 0.000000 7 H 4.914569 0.000000 8 H 2.183875 5.559014 0.000000 9 H 3.441573 3.719494 2.493289 0.000000 10 C 4.215907 1.079884 4.572853 2.639718 0.000000 11 C 3.674011 2.701116 5.301727 4.654948 2.942624 12 H 2.129964 4.917552 4.305319 5.012215 4.654690 13 H 1.088855 5.997168 2.458084 4.305309 5.301879 14 H 4.043720 3.722014 5.933397 5.609929 4.021531 15 H 4.875679 1.800109 4.765727 2.441433 1.079510 16 H 4.598401 2.087944 5.997420 4.918347 2.701534 11 12 13 14 15 11 C 0.000000 12 H 2.639129 0.000000 13 H 4.572559 2.493413 0.000000 14 H 1.079511 2.440723 4.765261 0.000000 15 H 4.021520 5.609755 5.933687 5.100629 0.000000 16 H 1.079885 3.718909 5.558935 1.799889 3.722403 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 1.848208 -0.728210 -0.032356 2 6 0 0.689948 -1.415580 -0.048132 3 6 0 -0.620371 -0.743765 0.003927 4 6 0 -0.620688 0.743499 -0.003759 5 6 0 0.689751 1.415616 0.048133 6 6 0 1.848001 0.728432 0.032258 7 1 0 -2.737547 -1.037714 0.112622 8 1 0 2.815374 -1.227040 -0.065861 9 1 0 0.674300 -2.504327 -0.094701 10 6 0 -1.749193 -1.470000 0.063277 11 6 0 -1.749143 1.469900 -0.063329 12 1 0 0.673645 2.504289 0.095216 13 1 0 2.815161 1.227515 0.065795 14 1 0 -1.761112 2.549328 -0.069283 15 1 0 -1.761227 -2.549428 0.068902 16 1 0 -2.737672 1.038025 -0.112808 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2160495 2.3559166 1.3615506 ********************************************************************** 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 -- -1.08637 -1.00932 -0.98683 -0.89964 -0.83283 Alpha occ. eigenvalues -- -0.76407 -0.71668 -0.62553 -0.60211 -0.58948 Alpha occ. eigenvalues -- -0.52468 -0.52039 -0.50379 -0.48919 -0.48378 Alpha occ. eigenvalues -- -0.44507 -0.42347 -0.39625 -0.39469 -0.31579 Alpha virt. eigenvalues -- -0.02494 0.04199 0.04230 0.09808 0.14379 Alpha virt. eigenvalues -- 0.14652 0.15765 0.17101 0.19250 0.20047 Alpha virt. eigenvalues -- 0.20143 0.21485 0.21793 0.22069 0.22225 Alpha virt. eigenvalues -- 0.22527 0.22714 0.23030 0.23127 0.24277 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08637 -1.00932 -0.98683 -0.89964 -0.83283 1 1 C 1S 0.33416 0.36987 -0.17307 0.28903 0.28453 2 1PX -0.11562 -0.02845 0.08433 -0.07216 0.19081 3 1PY 0.04666 0.06049 0.11963 -0.18955 0.12400 4 1PZ 0.00311 0.00291 0.00304 -0.00784 0.00437 5 2 C 1S 0.35003 0.13763 -0.37789 0.28319 -0.21166 6 1PX -0.00349 0.17969 0.03920 0.19255 0.15735 7 1PY 0.11789 0.05531 -0.00091 0.01407 -0.01188 8 1PZ 0.00537 -0.00044 -0.00318 -0.00413 -0.00092 9 3 C 1S 0.39215 -0.30053 -0.30468 -0.14463 -0.16585 10 1PX 0.05122 0.18262 -0.00261 0.16515 -0.24523 11 1PY 0.04443 -0.01673 0.20396 0.09580 -0.06991 12 1PZ -0.00056 -0.00485 -0.00177 -0.01113 0.00887 13 4 C 1S 0.39219 -0.30116 0.30397 0.14448 -0.16585 14 1PX 0.05120 0.18261 0.00282 -0.16514 -0.24515 15 1PY -0.04436 0.01635 0.20411 0.09596 0.06984 16 1PZ 0.00052 0.00489 -0.00179 -0.01115 -0.00888 17 5 C 1S 0.35005 0.13703 0.37806 -0.28322 -0.21162 18 1PX -0.00346 0.17981 -0.03881 -0.19250 0.15732 19 1PY -0.11788 -0.05530 -0.00096 0.01409 0.01186 20 1PZ -0.00536 0.00044 -0.00315 -0.00413 0.00088 21 6 C 1S 0.33419 0.36963 0.17376 -0.28892 0.28447 22 1PX -0.11562 -0.02831 -0.08437 0.07227 0.19081 23 1PY -0.04667 -0.06066 0.11952 -0.18958 -0.12399 24 1PZ -0.00309 -0.00290 0.00305 -0.00786 -0.00438 25 7 H 1S 0.06822 -0.14934 -0.09112 -0.13866 0.19967 26 8 H 1S 0.09865 0.14324 -0.06970 0.14216 0.19346 27 9 H 1S 0.10964 0.03212 -0.17469 0.11669 -0.08745 28 10 C 1S 0.18946 -0.33415 -0.30740 -0.34891 0.29584 29 1PX 0.08804 -0.06582 -0.11062 -0.03679 -0.10939 30 1PY 0.06204 -0.08574 -0.00864 -0.00943 -0.00978 31 1PZ -0.00437 0.00497 0.00514 0.00077 0.00387 32 11 C 1S 0.18956 -0.33475 0.30689 0.34893 0.29555 33 1PX 0.08807 -0.06602 0.11050 0.03673 -0.10943 34 1PY -0.06206 0.08579 -0.00848 -0.00940 0.00977 35 1PZ 0.00438 -0.00499 0.00514 0.00076 -0.00390 36 12 H 1S 0.10967 0.03182 0.17476 -0.11665 -0.08747 37 13 H 1S 0.09864 0.14313 0.06997 -0.14207 0.19340 38 14 H 1S 0.06308 -0.11409 0.13956 0.15521 0.14331 39 15 H 1S 0.06304 -0.11383 -0.13972 -0.15519 0.14346 40 16 H 1S 0.06823 -0.14950 0.09089 0.13869 0.19955 6 7 8 9 10 O O O O O Eigenvalues -- -0.76407 -0.71668 -0.62553 -0.60211 -0.58948 1 1 C 1S 0.09117 0.23922 0.02933 -0.02964 -0.18581 2 1PX 0.10715 0.08570 0.35342 -0.11413 -0.14351 3 1PY 0.20428 -0.14447 -0.14077 -0.30521 0.08114 4 1PZ 0.00724 -0.00796 -0.00805 -0.01439 0.00194 5 2 C 1S -0.27481 -0.14247 0.00901 0.07163 0.17382 6 1PX -0.03760 0.28532 -0.06545 0.28432 -0.02470 7 1PY 0.20843 0.01825 -0.28363 -0.09761 -0.21957 8 1PZ 0.00664 -0.00241 -0.00983 -0.01350 -0.01610 9 3 C 1S 0.22541 -0.19684 0.09979 -0.02603 -0.21246 10 1PX -0.03472 -0.16327 -0.13736 -0.16950 0.14773 11 1PY 0.30887 0.11183 -0.08364 0.25989 0.08021 12 1PZ 0.00046 0.01395 0.00009 0.00077 -0.01998 13 4 C 1S 0.22565 0.19676 0.09971 -0.02580 0.21242 14 1PX -0.03456 0.16327 -0.13739 -0.16959 -0.14775 15 1PY -0.30875 0.11191 0.08353 -0.25987 0.08074 16 1PZ -0.00045 0.01396 -0.00004 -0.00074 -0.02001 17 5 C 1S -0.27473 0.14271 0.00898 0.07144 -0.17388 18 1PX -0.03774 -0.28527 -0.06534 0.28432 0.02464 19 1PY -0.20842 0.01843 0.28360 0.09730 -0.21969 20 1PZ -0.00669 -0.00235 0.00992 0.01350 -0.01620 21 6 C 1S 0.09101 -0.23931 0.02939 -0.02943 0.18587 22 1PX 0.10715 -0.08576 0.35338 -0.11409 0.14341 23 1PY -0.20436 -0.14423 0.14090 0.30527 0.08081 24 1PZ -0.00726 -0.00795 0.00809 0.01443 0.00189 25 7 H 1S -0.07729 0.21249 -0.18243 0.18065 0.11068 26 8 H 1S 0.04307 0.19646 0.26441 0.00886 -0.20761 27 9 H 1S -0.25032 -0.07861 0.18724 0.08933 0.24453 28 10 C 1S -0.17174 0.25584 -0.08943 -0.03242 0.03328 29 1PX 0.05823 -0.21566 0.25856 -0.18729 -0.26376 30 1PY 0.17938 -0.06721 0.09604 0.28963 -0.24893 31 1PZ -0.00348 0.01427 -0.01595 0.00435 0.00891 32 11 C 1S -0.17176 -0.25586 -0.08935 -0.03239 -0.03323 33 1PX 0.05834 0.21579 0.25846 -0.18722 0.26412 34 1PY -0.17944 -0.06721 -0.09610 -0.28973 -0.24891 35 1PZ 0.00353 0.01433 0.01604 -0.00431 0.00902 36 12 H 1S -0.25029 0.07890 0.18721 0.08894 -0.24467 37 13 H 1S 0.04295 -0.19647 0.26444 0.00906 0.20746 38 14 H 1S -0.18713 -0.16625 -0.10531 -0.19862 -0.19275 39 15 H 1S -0.18709 0.16627 -0.10534 -0.19856 0.19278 40 16 H 1S -0.07738 -0.21261 -0.18237 0.18059 -0.11099 11 12 13 14 15 O O O O O Eigenvalues -- -0.52468 -0.52039 -0.50379 -0.48919 -0.48378 1 1 C 1S 0.02942 0.05127 -0.06361 -0.00005 0.01595 2 1PX -0.30885 -0.28061 -0.13639 0.00819 0.01290 3 1PY 0.02532 0.07315 0.01484 -0.01554 0.39522 4 1PZ 0.01535 0.00772 0.03795 0.35406 0.01686 5 2 C 1S 0.06624 -0.02573 0.07048 -0.00592 0.07010 6 1PX 0.03274 0.20807 0.10519 0.00893 -0.19888 7 1PY 0.45342 0.05551 -0.10844 -0.02214 -0.16568 8 1PZ 0.02748 0.00595 0.03154 0.36147 -0.00570 9 3 C 1S 0.04397 -0.05532 0.00866 -0.01165 -0.06529 10 1PX 0.17515 -0.31429 -0.14884 0.01766 0.01638 11 1PY 0.01989 -0.23730 0.04264 -0.00234 -0.17526 12 1PZ 0.00351 0.01419 0.06143 0.40649 -0.00590 13 4 C 1S -0.04382 -0.05569 -0.00876 0.01154 -0.06538 14 1PX -0.17397 -0.31496 0.14856 -0.01770 0.01618 15 1PY 0.01899 0.23718 0.04295 -0.00198 0.17517 16 1PZ 0.00362 -0.01430 0.06139 0.40651 0.00497 17 5 C 1S -0.06610 -0.02583 -0.07050 0.00600 0.07025 18 1PX -0.03364 0.20798 -0.10512 -0.00926 -0.19857 19 1PY 0.45374 -0.05342 -0.10830 -0.02182 0.16556 20 1PZ 0.02766 -0.00600 0.03148 0.36144 0.00496 21 6 C 1S -0.02959 0.05096 0.06369 0.00010 0.01588 22 1PX 0.30997 -0.27952 0.13617 -0.00826 0.01244 23 1PY 0.02554 -0.07319 0.01437 -0.01655 -0.39521 24 1PZ 0.01541 -0.00779 0.03789 0.35403 -0.01768 25 7 H 1S 0.09709 -0.18668 0.24381 -0.04315 0.18443 26 8 H 1S -0.19265 -0.18441 -0.13445 0.00259 -0.12253 27 9 H 1S -0.29543 -0.06102 0.10587 0.00340 0.16497 28 10 C 1S 0.02276 0.02318 0.03837 -0.00845 -0.02858 29 1PX -0.14728 0.33648 -0.17066 0.04982 -0.13793 30 1PY -0.02972 0.12049 0.45283 -0.06021 0.29285 31 1PZ 0.01516 -0.01844 0.04207 0.25986 0.00051 32 11 C 1S -0.02287 0.02315 -0.03834 0.00842 -0.02858 33 1PX 0.14581 0.33653 0.17104 -0.05012 -0.13789 34 1PY -0.02956 -0.12089 0.45259 -0.06072 -0.29293 35 1PZ 0.01516 0.01851 0.04200 0.25995 -0.00104 36 12 H 1S 0.29576 -0.05960 -0.10572 -0.00300 0.16499 37 13 H 1S 0.19336 -0.18387 0.13416 -0.00298 -0.12296 38 14 H 1S -0.02595 -0.08356 0.30504 -0.04157 -0.23249 39 15 H 1S 0.02607 -0.08332 -0.30521 0.04112 -0.23244 40 16 H 1S -0.09620 -0.18671 -0.24390 0.04350 0.18438 16 17 18 19 20 O O O O O Eigenvalues -- -0.44507 -0.42347 -0.39625 -0.39469 -0.31579 1 1 C 1S -0.02577 -0.01996 0.00157 0.00066 -0.00035 2 1PX -0.29295 0.06094 0.00024 -0.00149 -0.00202 3 1PY -0.00639 -0.27988 -0.02111 -0.00768 0.01605 4 1PZ -0.02327 0.00387 0.44415 -0.25994 -0.32259 5 2 C 1S -0.02303 0.02991 -0.00394 0.00286 -0.00111 6 1PX 0.34164 -0.11442 0.01131 -0.01616 -0.00404 7 1PY -0.04907 0.28800 -0.01160 0.04243 0.01210 8 1PZ -0.03033 0.04505 0.22564 -0.42636 -0.36667 9 3 C 1S -0.06369 -0.02320 -0.00035 -0.00263 -0.00192 10 1PX -0.29234 0.12250 -0.02294 -0.00653 0.00744 11 1PY 0.01364 -0.37060 -0.00168 -0.03079 -0.00272 12 1PZ -0.00283 0.02382 -0.35886 -0.34974 0.23232 13 4 C 1S 0.06375 -0.02304 0.00032 -0.00258 -0.00192 14 1PX 0.29203 0.12357 0.02298 -0.00635 0.00742 15 1PY 0.01247 0.37068 -0.00177 0.03081 0.00268 16 1PZ -0.00275 -0.02364 -0.36098 0.34767 -0.23209 17 5 C 1S 0.02303 0.03005 0.00389 0.00282 -0.00117 18 1PX -0.34148 -0.11563 -0.01122 -0.01617 -0.00397 19 1PY -0.04798 -0.28822 -0.01148 -0.04268 -0.01219 20 1PZ -0.03013 -0.04516 0.22346 0.42755 0.36660 21 6 C 1S 0.02584 -0.01991 -0.00159 0.00068 -0.00034 22 1PX 0.29282 0.06189 -0.00021 -0.00151 -0.00202 23 1PY -0.00761 0.27984 -0.02112 0.00754 -0.01606 24 1PZ -0.02328 -0.00390 0.44286 0.26248 0.32235 25 7 H 1S -0.21012 0.11596 0.00216 0.00400 -0.00037 26 8 H 1S -0.23299 0.14842 -0.00246 0.01015 0.00068 27 9 H 1S 0.02549 -0.23999 -0.00122 -0.02039 0.00285 28 10 C 1S 0.03723 0.02476 0.00349 0.00205 0.00356 29 1PX 0.30247 -0.02193 -0.01670 -0.01566 0.02677 30 1PY -0.06848 0.20383 0.00609 0.00648 0.00619 31 1PZ -0.03001 0.02331 -0.34777 -0.35287 0.45443 32 11 C 1S -0.03736 0.02457 -0.00351 0.00204 0.00355 33 1PX -0.30252 -0.02303 0.01688 -0.01564 0.02685 34 1PY -0.06789 -0.20392 0.00598 -0.00631 -0.00630 35 1PZ -0.03000 -0.02319 -0.34999 0.35100 -0.45418 36 12 H 1S -0.02447 -0.24007 0.00130 -0.02043 0.00287 37 13 H 1S 0.23244 0.14922 0.00243 0.01016 0.00067 38 14 H 1S -0.07435 -0.16805 0.00446 -0.00732 -0.00187 39 15 H 1S 0.07478 -0.16786 -0.00447 -0.00738 -0.00187 40 16 H 1S 0.20990 0.11660 -0.00217 0.00398 -0.00038 21 22 23 24 25 V V V V V Eigenvalues -- -0.02494 0.04199 0.04230 0.09808 0.14379 1 1 C 1S 0.00088 0.00108 -0.00198 0.00400 0.08044 2 1PX 0.00272 -0.00511 -0.00321 -0.01018 0.02117 3 1PY -0.01596 0.00864 0.02195 0.01182 0.29180 4 1PZ 0.33216 -0.25422 -0.46359 -0.33424 0.00973 5 2 C 1S -0.00286 -0.00424 -0.00357 0.00360 0.06640 6 1PX -0.00240 0.01225 0.00722 -0.00815 -0.07909 7 1PY 0.01389 -0.02184 -0.01326 -0.01339 0.18182 8 1PZ -0.36713 0.42501 0.24745 0.34491 0.01646 9 3 C 1S 0.00221 -0.00061 0.00090 0.00144 0.11704 10 1PX -0.01109 -0.01377 0.01855 -0.03106 -0.11448 11 1PY 0.00135 -0.00874 0.00352 -0.00125 0.49623 12 1PZ -0.24611 -0.37390 0.35476 -0.44275 -0.00355 13 4 C 1S -0.00223 0.00059 0.00080 0.00152 -0.11480 14 1PX 0.01106 0.01381 0.01854 -0.03107 0.12068 15 1PY 0.00127 -0.00878 -0.00350 0.00128 0.49795 16 1PZ -0.24588 -0.37406 -0.35474 0.44280 -0.00307 17 5 C 1S 0.00293 0.00417 -0.00350 0.00364 -0.06901 18 1PX 0.00234 -0.01219 0.00716 -0.00816 0.08514 19 1PY 0.01399 -0.02195 0.01333 0.01353 0.18407 20 1PZ -0.36706 0.42479 -0.24798 -0.34489 0.01663 21 6 C 1S -0.00089 -0.00109 -0.00200 0.00396 -0.08038 22 1PX -0.00269 0.00511 -0.00319 -0.01017 -0.01923 23 1PY -0.01599 0.00866 -0.02198 -0.01177 0.29147 24 1PZ 0.33183 -0.25394 0.46394 0.33426 0.00979 25 7 H 1S -0.00057 0.00276 0.00071 -0.00095 -0.09102 26 8 H 1S 0.00016 -0.00319 0.00121 0.00335 0.07498 27 9 H 1S -0.00093 -0.00302 0.00476 -0.00511 0.19834 28 10 C 1S 0.00240 0.00006 0.00095 -0.00785 0.01546 29 1PX 0.02698 0.01827 -0.01375 0.00395 0.01581 30 1PY 0.00325 0.00190 -0.00017 -0.00397 0.10443 31 1PZ 0.43965 0.33704 -0.31044 0.26762 0.00239 32 11 C 1S -0.00239 -0.00002 0.00098 -0.00790 -0.01445 33 1PX -0.02705 -0.01831 -0.01379 0.00397 -0.01333 34 1PY 0.00335 0.00197 0.00023 0.00393 0.10416 35 1PZ 0.43934 0.33721 0.31052 -0.26771 0.00235 36 12 H 1S 0.00091 0.00310 0.00472 -0.00521 -0.19831 37 13 H 1S -0.00016 0.00320 0.00123 0.00335 -0.07752 38 14 H 1S -0.00066 0.00235 -0.00070 0.00176 -0.15400 39 15 H 1S 0.00065 -0.00238 -0.00067 0.00173 0.15301 40 16 H 1S 0.00056 -0.00278 0.00070 -0.00093 0.09315 26 27 28 29 30 V V V V V Eigenvalues -- 0.14652 0.15765 0.17101 0.19250 0.20047 1 1 C 1S 0.00950 -0.18133 0.15381 -0.17707 0.34205 2 1PX 0.12763 0.03567 0.12054 0.35929 -0.15040 3 1PY 0.01422 -0.36448 0.37500 0.11134 -0.03336 4 1PZ -0.00648 -0.01715 0.01644 -0.00321 0.00013 5 2 C 1S -0.17202 -0.11870 -0.15452 0.27910 -0.20769 6 1PX 0.39305 0.16514 0.36037 0.15843 -0.21067 7 1PY -0.15247 -0.12331 -0.02757 0.28448 -0.10656 8 1PZ -0.00516 -0.00581 -0.00877 0.01494 -0.00301 9 3 C 1S 0.15587 0.38230 0.19632 -0.19071 0.22702 10 1PX 0.40073 0.17170 0.25967 0.01361 -0.23380 11 1PY -0.12149 0.27505 -0.14108 0.12255 -0.07267 12 1PZ -0.03414 -0.00549 -0.00665 -0.00915 0.01057 13 4 C 1S 0.15855 -0.38212 -0.19617 -0.18910 -0.22361 14 1PX 0.39968 -0.17102 -0.25913 0.01249 0.22931 15 1PY 0.11354 0.27510 -0.14104 -0.12217 -0.07033 16 1PZ 0.03419 -0.00531 -0.00655 0.00915 0.01027 17 5 C 1S -0.17142 0.11835 0.15452 0.27788 0.21313 18 1PX 0.39255 -0.16440 -0.35961 0.15773 0.21258 19 1PY 0.15003 -0.12319 -0.02773 -0.28385 -0.10590 20 1PZ 0.00488 -0.00583 -0.00867 -0.01496 -0.00290 21 6 C 1S 0.01069 0.18128 -0.15400 -0.17513 -0.34017 22 1PX 0.12812 -0.03531 -0.12005 0.35862 0.15787 23 1PY -0.01859 -0.36454 0.37482 -0.11149 -0.03241 24 1PZ 0.00635 -0.01714 0.01643 0.00318 0.00025 25 7 H 1S 0.14021 0.01142 0.10520 -0.11128 -0.05504 26 8 H 1S -0.16811 -0.07651 -0.07802 -0.13193 -0.16272 27 9 H 1S -0.00759 -0.03532 0.13290 0.06650 0.06443 28 10 C 1S 0.05354 -0.06404 -0.03808 0.12361 -0.16916 29 1PX 0.15100 -0.03498 0.01854 0.07691 -0.26343 30 1PY 0.01218 0.01933 -0.05277 0.17203 -0.14187 31 1PZ 0.00000 -0.00024 -0.00307 -0.00158 0.01460 32 11 C 1S 0.05363 0.06425 0.03821 0.12253 0.16727 33 1PX 0.15119 0.03538 -0.01827 0.07534 0.25778 34 1PY -0.01382 0.01925 -0.05289 -0.17131 -0.13938 35 1PZ 0.00000 -0.00032 -0.00308 0.00152 0.01441 36 12 H 1S -0.00437 0.03547 -0.13285 0.06695 -0.06919 37 13 H 1S -0.16722 0.07626 0.07767 -0.13287 0.15444 38 14 H 1S -0.05503 -0.11053 0.04006 0.09006 0.00821 39 15 H 1S -0.05755 0.11039 -0.04002 0.08992 -0.00891 40 16 H 1S 0.13897 -0.01118 -0.10507 -0.11152 0.05264 31 32 33 34 35 V V V V V Eigenvalues -- 0.20143 0.21485 0.21793 0.22069 0.22225 1 1 C 1S -0.12580 -0.30604 -0.08712 -0.07586 0.08791 2 1PX -0.24400 -0.04468 0.06959 0.02732 0.26158 3 1PY 0.06919 0.11267 0.03290 0.07225 0.09936 4 1PZ 0.00568 0.00565 0.00128 0.00245 0.00213 5 2 C 1S -0.18099 0.12762 -0.10241 0.24189 0.24783 6 1PX -0.04184 0.18382 0.09822 -0.02918 0.07368 7 1PY 0.10575 0.07815 0.31596 -0.10272 -0.15493 8 1PZ 0.00858 0.00024 0.01074 -0.00348 -0.00784 9 3 C 1S -0.18978 0.19800 0.12602 -0.11906 0.00987 10 1PX 0.19512 -0.23404 -0.15552 -0.05995 -0.04701 11 1PY 0.12585 -0.12649 -0.10178 0.13544 -0.04980 12 1PZ -0.01757 0.00768 0.00639 0.00345 0.00158 13 4 C 1S -0.19438 -0.19738 0.12773 -0.11930 -0.00849 14 1PX 0.19992 0.23322 -0.15707 -0.05947 0.04755 15 1PY -0.12746 -0.12585 0.10237 -0.13613 -0.04838 16 1PZ 0.01784 0.00772 -0.00645 -0.00343 0.00165 17 5 C 1S -0.17607 -0.12867 -0.10163 0.23988 -0.24939 18 1PX -0.03668 -0.18306 0.09940 -0.02985 -0.07256 19 1PY -0.10821 0.07559 -0.31575 0.10123 -0.15554 20 1PZ -0.00873 0.00014 -0.01085 0.00350 -0.00795 21 6 C 1S -0.13408 0.30503 -0.08891 -0.07654 -0.08824 22 1PX -0.24077 0.04470 0.06865 0.02548 -0.26206 23 1PY -0.07021 0.11222 -0.03400 -0.07127 0.09913 24 1PZ -0.00567 0.00565 -0.00132 -0.00244 0.00214 25 7 H 1S 0.07899 -0.11778 0.14361 0.34292 -0.24414 26 8 H 1S 0.33292 0.30949 0.01564 0.06284 -0.21834 27 9 H 1S 0.24128 -0.02118 0.36075 -0.26185 -0.30771 28 10 C 1S 0.10798 -0.09454 -0.07767 -0.01989 -0.01398 29 1PX 0.25736 -0.27777 -0.04482 0.30363 -0.18526 30 1PY 0.15058 -0.15961 -0.30801 -0.23647 0.19571 31 1PZ -0.01036 0.01661 0.00433 -0.01450 0.00919 32 11 C 1S 0.11149 0.09409 -0.07844 -0.01958 0.01463 33 1PX 0.26271 0.27759 -0.04661 0.30560 0.18195 34 1PY -0.15369 -0.15806 0.30927 0.23817 0.19372 35 1PZ 0.01071 0.01665 -0.00453 0.01459 0.00900 36 12 H 1S 0.23969 0.02424 0.36009 -0.25917 0.30939 37 13 H 1S 0.33724 -0.30861 0.01814 0.06431 0.21891 38 14 H 1S 0.05371 0.06883 -0.24752 -0.20791 -0.20952 39 15 H 1S 0.05336 -0.07013 -0.24697 -0.20588 0.21089 40 16 H 1S 0.08005 0.11869 0.14297 0.34521 0.24036 36 37 38 39 40 V V V V V Eigenvalues -- 0.22527 0.22714 0.23030 0.23127 0.24277 1 1 C 1S -0.24906 -0.05296 -0.06242 0.18408 0.04208 2 1PX -0.08725 0.34962 -0.11531 0.01802 -0.11759 3 1PY 0.19744 -0.18176 -0.07378 -0.14189 0.00928 4 1PZ 0.00968 -0.01119 -0.00200 -0.00741 0.00119 5 2 C 1S 0.11189 0.02024 -0.19978 -0.08184 -0.10504 6 1PX 0.19813 0.04875 0.02026 -0.17104 -0.01004 7 1PY -0.09068 0.33552 0.13969 -0.00958 -0.08531 8 1PZ -0.00616 0.01355 0.00455 0.00441 -0.00246 9 3 C 1S 0.09911 -0.03287 -0.08540 -0.14490 -0.00802 10 1PX 0.03136 -0.10833 0.09646 0.10465 0.20778 11 1PY -0.06029 -0.05182 -0.23308 0.14226 0.06788 12 1PZ -0.00298 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0.00000 0.00000 16 17 18 19 20 16 1PZ 0.95140 17 5 C 1S 0.00000 1.11386 18 1PX 0.00000 0.00000 0.97901 19 1PY 0.00000 0.00000 0.00000 1.07011 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00638 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 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 1.10714 22 1PX 0.00000 1.04555 23 1PY 0.00000 0.00000 0.99081 24 1PZ 0.00000 0.00000 0.00000 0.99474 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84173 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 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 0.85386 27 9 H 1S 0.00000 0.84924 28 10 C 1S 0.00000 0.00000 1.12370 29 1PX 0.00000 0.00000 0.00000 1.07558 30 1PY 0.00000 0.00000 0.00000 0.00000 1.11887 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 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 1PZ 1.04788 32 11 C 1S 0.00000 1.12364 33 1PX 0.00000 0.00000 1.07565 34 1PY 0.00000 0.00000 0.00000 1.11889 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.04797 36 12 H 1S 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 12 H 1S 0.84925 37 13 H 1S 0.00000 0.85385 38 14 H 1S 0.00000 0.00000 0.84358 39 15 H 1S 0.00000 0.00000 0.00000 0.84360 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84173 Gross orbital populations: 1 1 1 C 1S 1.10715 2 1PX 1.04552 3 1PY 0.99078 4 1PZ 0.99467 5 2 C 1S 1.11382 6 1PX 0.97900 7 1PY 1.07013 8 1PZ 1.00644 9 3 C 1S 1.08951 10 1PX 0.94791 11 1PY 0.94907 12 1PZ 0.95146 13 4 C 1S 1.08952 14 1PX 0.94791 15 1PY 0.94907 16 1PZ 0.95140 17 5 C 1S 1.11386 18 1PX 0.97901 19 1PY 1.07011 20 1PZ 1.00638 21 6 C 1S 1.10714 22 1PX 1.04555 23 1PY 0.99081 24 1PZ 0.99474 25 7 H 1S 0.84173 26 8 H 1S 0.85386 27 9 H 1S 0.84924 28 10 C 1S 1.12370 29 1PX 1.07558 30 1PY 1.11887 31 1PZ 1.04788 32 11 C 1S 1.12364 33 1PX 1.07565 34 1PY 1.11889 35 1PZ 1.04797 36 12 H 1S 0.84925 37 13 H 1S 0.85385 38 14 H 1S 0.84358 39 15 H 1S 0.84360 40 16 H 1S 0.84173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138131 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169394 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937957 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937901 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169360 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138237 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 C 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 H 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 0.841732 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853863 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849236 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366033 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366149 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849249 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 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853849 0.000000 0.000000 0.000000 14 H 0.000000 0.843576 0.000000 0.000000 15 H 0.000000 0.000000 0.843604 0.000000 16 H 0.000000 0.000000 0.000000 0.841729 Mulliken charges: 1 1 C -0.138131 2 C -0.169394 3 C 0.062043 4 C 0.062099 5 C -0.169360 6 C -0.138237 7 H 0.158268 8 H 0.146137 9 H 0.150764 10 C -0.366033 11 C -0.366149 12 H 0.150751 13 H 0.146151 14 H 0.156424 15 H 0.156396 16 H 0.158271 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008005 2 C -0.018630 3 C 0.062043 4 C 0.062099 5 C -0.018609 6 C 0.007914 10 C -0.051368 11 C -0.051454 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2482 Y= 0.0001 Z= 0.0001 Tot= 0.2482 N-N= 1.866721816349D+02 E-N=-3.231415242527D+02 KE=-2.480830318813D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086375 -1.081361 2 O -1.009318 -1.000035 3 O -0.986833 -0.982639 4 O -0.899641 -0.888731 5 O -0.832829 -0.832113 6 O -0.764069 -0.752284 7 O -0.716682 -0.712542 8 O -0.625533 -0.604275 9 O -0.602107 -0.556417 10 O -0.589482 -0.589913 11 O -0.524684 -0.505949 12 O -0.520392 -0.476362 13 O -0.503786 -0.506378 14 O -0.489185 -0.472925 15 O -0.483785 -0.467996 16 O -0.445069 -0.422601 17 O -0.423470 -0.419376 18 O -0.396249 -0.399785 19 O -0.394694 -0.394809 20 O -0.315792 -0.337661 21 V -0.024936 -0.290972 22 V 0.041990 -0.252221 23 V 0.042298 -0.247909 24 V 0.098080 -0.215804 25 V 0.143787 -0.196579 26 V 0.146519 -0.192293 27 V 0.157646 -0.207728 28 V 0.171014 -0.177209 29 V 0.192501 -0.180375 30 V 0.200469 -0.189049 31 V 0.201429 -0.206410 32 V 0.214851 -0.188773 33 V 0.217932 -0.200757 34 V 0.220687 -0.217578 35 V 0.222246 -0.214067 36 V 0.225273 -0.215002 37 V 0.227143 -0.182360 38 V 0.230297 -0.198166 39 V 0.231270 -0.222045 40 V 0.242768 -0.220073 Total kinetic energy from orbitals=-2.480830318813D+01 1|1| IMPERIAL COLLEGE-CHWS-147|FOpt|RPM6|ZDO|C8H8|HZ4315|21-Mar-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,2.7229992193,-1.2078470188,-0.547795 043|C,1.6298135441,-1.5473950352,0.1620956204|C,0.8282900011,-0.549161 5982,0.8915287036|C,1.2292233238,0.8761818336,0.7513005625|C,2.4566957 722,1.1563058621,-0.0145481756|C,3.1569628778,0.1819349225,-0.62630270 24|H,-0.8289168788,-0.2596765196,2.2145996598|H,3.3166206331,-1.947909 1409,-1.0819171564|H,1.2942048908,-2.5819839043,0.2311988004|C,-0.2097 925459,-0.9404477579,1.649458266|C,0.519625542,1.8864187848,1.28093249 |H,2.7679937952,2.1994856867,-0.065109647|H,4.0609973451,0.3919912088, -1.1956918349|H,0.8013120469,2.9241564738,1.1855478363|H,-0.5102509997 ,-1.9715772475,1.7582667066|H,-0.3917315669,1.7479635901,1.8434366937| |Version=EM64W-G09RevD.01|State=1-A|HF=0.0872917|RMSD=9.334e-009|RMSF= 9.750e-005|Dipole=0.075621,-0.0267381,-0.0556695|PG=C01 [X(C8H8)]||@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 15:01:15 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Reactants\Xylene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7229992193,-1.2078470188,-0.547795043 C,0,1.6298135441,-1.5473950352,0.1620956204 C,0,0.8282900011,-0.5491615982,0.8915287036 C,0,1.2292233238,0.8761818336,0.7513005625 C,0,2.4566957722,1.1563058621,-0.0145481756 C,0,3.1569628778,0.1819349225,-0.6263027024 H,0,-0.8289168788,-0.2596765196,2.2145996598 H,0,3.3166206331,-1.9479091409,-1.0819171564 H,0,1.2942048908,-2.5819839043,0.2311988004 C,0,-0.2097925459,-0.9404477579,1.649458266 C,0,0.519625542,1.8864187848,1.28093249 H,0,2.7679937952,2.1994856867,-0.065109647 H,0,4.0609973451,0.3919912088,-1.1956918349 H,0,0.8013120469,2.9241564738,1.1855478363 H,0,-0.5102509997,-1.9715772475,1.7582667066 H,0,-0.3917315669,1.7479635901,1.8434366937 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.347 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4581 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4873 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4737 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3434 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3469 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0889 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0799 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0799 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6778 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.9861 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.3361 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1153 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.5096 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.3742 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1264 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1501 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.7224 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1105 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7609 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1273 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1137 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.3587 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.527 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6876 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.3319 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9805 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.6829 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 123.3726 calculate D2E/DX2 analytically ! ! A21 A(7,10,15) 112.9443 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.3842 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 123.6927 calculate D2E/DX2 analytically ! ! A24 A(14,11,16) 112.923 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2575 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9061 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.6863 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0377 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4489 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 178.5984 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 178.6047 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -1.348 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 3.4355 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -176.1829 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -176.899 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 3.4827 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -4.846 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.741 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 174.7618 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -5.6512 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 179.4109 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -0.4392 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -0.1854 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,15) 179.9646 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 3.4319 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -176.8692 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -176.1666 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 3.5323 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 179.987 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -0.1787 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) -0.438 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,16) 179.3962 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.2545 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) 179.696 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) -179.9379 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) 0.0125 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 2.722999 -1.207847 -0.547795 2 6 0 1.629814 -1.547395 0.162096 3 6 0 0.828290 -0.549162 0.891529 4 6 0 1.229223 0.876182 0.751301 5 6 0 2.456696 1.156306 -0.014548 6 6 0 3.156963 0.181935 -0.626303 7 1 0 -0.828917 -0.259677 2.214600 8 1 0 3.316621 -1.947909 -1.081917 9 1 0 1.294205 -2.581984 0.231199 10 6 0 -0.209793 -0.940448 1.649458 11 6 0 0.519626 1.886419 1.280932 12 1 0 2.767994 2.199486 -0.065110 13 1 0 4.060997 0.391991 -1.195692 14 1 0 0.801312 2.924156 1.185548 15 1 0 -0.510251 -1.971577 1.758267 16 1 0 -0.391732 1.747964 1.843437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346957 0.000000 3 C 2.468895 1.473425 0.000000 4 C 2.874403 2.526135 1.487285 0.000000 5 C 2.438132 2.832832 2.526123 1.473663 0.000000 6 C 1.458075 2.438102 2.874201 2.468998 1.346854 7 H 4.598474 3.452006 2.140246 2.769000 4.215371 8 H 1.088745 2.133846 3.470270 3.961490 3.393361 9 H 2.129915 1.089854 2.187574 3.497662 3.922574 10 C 3.674329 2.442291 1.343569 2.485477 3.778287 11 C 4.215872 3.778279 2.485752 1.343361 2.442043 12 H 3.441646 3.922524 3.497523 2.187572 1.089811 13 H 2.183917 3.393444 3.961396 3.470470 2.133790 14 H 4.875532 4.661399 3.485845 2.136792 2.702928 15 H 4.044145 2.703252 2.136865 3.485611 4.661470 16 H 4.914911 4.215797 2.769723 2.140154 3.451913 6 7 8 9 10 6 C 0.000000 7 H 4.914569 0.000000 8 H 2.183875 5.559014 0.000000 9 H 3.441573 3.719494 2.493289 0.000000 10 C 4.215907 1.079884 4.572853 2.639718 0.000000 11 C 3.674011 2.701116 5.301727 4.654948 2.942624 12 H 2.129964 4.917552 4.305319 5.012215 4.654690 13 H 1.088855 5.997168 2.458084 4.305309 5.301879 14 H 4.043720 3.722014 5.933397 5.609929 4.021531 15 H 4.875679 1.800109 4.765727 2.441433 1.079510 16 H 4.598401 2.087944 5.997420 4.918347 2.701534 11 12 13 14 15 11 C 0.000000 12 H 2.639129 0.000000 13 H 4.572559 2.493413 0.000000 14 H 1.079511 2.440723 4.765261 0.000000 15 H 4.021520 5.609755 5.933687 5.100629 0.000000 16 H 1.079885 3.718909 5.558935 1.799889 3.722403 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 1.848208 -0.728210 -0.032356 2 6 0 0.689948 -1.415580 -0.048132 3 6 0 -0.620371 -0.743765 0.003927 4 6 0 -0.620688 0.743499 -0.003759 5 6 0 0.689751 1.415616 0.048133 6 6 0 1.848001 0.728432 0.032258 7 1 0 -2.737547 -1.037714 0.112622 8 1 0 2.815374 -1.227040 -0.065861 9 1 0 0.674300 -2.504327 -0.094701 10 6 0 -1.749193 -1.470000 0.063277 11 6 0 -1.749143 1.469900 -0.063329 12 1 0 0.673645 2.504289 0.095216 13 1 0 2.815161 1.227515 0.065795 14 1 0 -1.761112 2.549328 -0.069283 15 1 0 -1.761227 -2.549428 0.068902 16 1 0 -2.737672 1.038025 -0.112808 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2160495 2.3559166 1.3615506 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.492606919736 -1.376117370523 -0.061143460730 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 1.303813004355 -2.675058754098 -0.090955754234 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 -1.172331956581 -1.405512494893 0.007421700622 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 -1.172929681912 1.405010404236 -0.007103800326 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 1.303440586549 2.675125683694 0.090957775011 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 3.492216320410 1.376537660385 0.060958365701 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 -5.173214059970 -1.960995358318 0.212824147573 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 5.320286160778 -2.318770115278 -0.124458789593 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 1.274242811337 -4.732491544064 -0.178958172185 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 C10 Shell 10 SP 6 bf 28 - 31 -3.305495852864 -2.777896859933 0.119576573927 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 C11 Shell 11 SP 6 bf 32 - 35 -3.305401822348 2.777707513846 -0.119673879971 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 H12 Shell 12 S 6 bf 36 - 36 1.273003814829 4.732421194759 0.179931548948 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 H13 Shell 13 S 6 bf 37 - 37 5.319883107258 2.319667166060 0.124334852066 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 -3.328019694901 4.817532136878 -0.130926578171 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 -3.328237048028 -4.817721318513 0.130204982115 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 -5.173450195362 1.961583142188 -0.213177110759 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 186.6721816349 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Reactants\Xylene.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) = 0.872916936777E-01 A.U. after 2 cycles NFock= 1 Conv=0.75D-09 -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=4.74D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.27D-02 Max=4.98D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.17D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.84D-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=2.04D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 39 RMS=5.00D-07 Max=2.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=5.11D-08 Max=4.48D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=9.86D-09 Max=6.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 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 -- -1.08637 -1.00932 -0.98683 -0.89964 -0.83283 Alpha occ. eigenvalues -- -0.76407 -0.71668 -0.62553 -0.60211 -0.58948 Alpha occ. eigenvalues -- -0.52468 -0.52039 -0.50379 -0.48919 -0.48378 Alpha occ. eigenvalues -- -0.44507 -0.42347 -0.39625 -0.39469 -0.31579 Alpha virt. eigenvalues -- -0.02494 0.04199 0.04230 0.09808 0.14379 Alpha virt. eigenvalues -- 0.14652 0.15765 0.17101 0.19250 0.20047 Alpha virt. eigenvalues -- 0.20143 0.21485 0.21793 0.22069 0.22225 Alpha virt. eigenvalues -- 0.22527 0.22714 0.23030 0.23127 0.24277 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08637 -1.00932 -0.98683 -0.89964 -0.83283 1 1 C 1S 0.33416 0.36987 -0.17307 0.28903 0.28453 2 1PX -0.11562 -0.02845 0.08433 -0.07216 0.19081 3 1PY 0.04666 0.06049 0.11963 -0.18955 0.12400 4 1PZ 0.00311 0.00291 0.00304 -0.00784 0.00437 5 2 C 1S 0.35003 0.13763 -0.37789 0.28319 -0.21166 6 1PX -0.00349 0.17969 0.03920 0.19255 0.15735 7 1PY 0.11789 0.05531 -0.00091 0.01407 -0.01188 8 1PZ 0.00537 -0.00044 -0.00318 -0.00413 -0.00092 9 3 C 1S 0.39215 -0.30053 -0.30468 -0.14463 -0.16585 10 1PX 0.05122 0.18262 -0.00261 0.16515 -0.24523 11 1PY 0.04443 -0.01673 0.20396 0.09580 -0.06991 12 1PZ -0.00056 -0.00485 -0.00177 -0.01113 0.00887 13 4 C 1S 0.39219 -0.30116 0.30397 0.14448 -0.16585 14 1PX 0.05120 0.18261 0.00282 -0.16514 -0.24515 15 1PY -0.04436 0.01635 0.20411 0.09596 0.06984 16 1PZ 0.00052 0.00489 -0.00179 -0.01115 -0.00888 17 5 C 1S 0.35005 0.13703 0.37806 -0.28322 -0.21162 18 1PX -0.00346 0.17981 -0.03881 -0.19250 0.15732 19 1PY -0.11788 -0.05530 -0.00096 0.01409 0.01186 20 1PZ -0.00536 0.00044 -0.00315 -0.00413 0.00088 21 6 C 1S 0.33419 0.36963 0.17376 -0.28892 0.28447 22 1PX -0.11562 -0.02831 -0.08437 0.07227 0.19081 23 1PY -0.04667 -0.06066 0.11952 -0.18958 -0.12399 24 1PZ -0.00309 -0.00290 0.00305 -0.00786 -0.00438 25 7 H 1S 0.06822 -0.14934 -0.09112 -0.13866 0.19967 26 8 H 1S 0.09865 0.14324 -0.06970 0.14216 0.19346 27 9 H 1S 0.10964 0.03212 -0.17469 0.11669 -0.08745 28 10 C 1S 0.18946 -0.33415 -0.30740 -0.34891 0.29584 29 1PX 0.08804 -0.06582 -0.11062 -0.03679 -0.10939 30 1PY 0.06204 -0.08574 -0.00864 -0.00943 -0.00978 31 1PZ -0.00437 0.00497 0.00514 0.00077 0.00387 32 11 C 1S 0.18956 -0.33475 0.30689 0.34893 0.29555 33 1PX 0.08807 -0.06602 0.11050 0.03673 -0.10943 34 1PY -0.06206 0.08579 -0.00848 -0.00940 0.00977 35 1PZ 0.00438 -0.00499 0.00514 0.00076 -0.00390 36 12 H 1S 0.10967 0.03182 0.17476 -0.11665 -0.08747 37 13 H 1S 0.09864 0.14313 0.06997 -0.14207 0.19340 38 14 H 1S 0.06308 -0.11409 0.13956 0.15521 0.14331 39 15 H 1S 0.06304 -0.11383 -0.13972 -0.15519 0.14346 40 16 H 1S 0.06823 -0.14950 0.09089 0.13869 0.19955 6 7 8 9 10 O O O O O Eigenvalues -- -0.76407 -0.71668 -0.62553 -0.60211 -0.58948 1 1 C 1S 0.09117 0.23922 0.02933 -0.02964 -0.18581 2 1PX 0.10715 0.08570 0.35342 -0.11413 -0.14351 3 1PY 0.20428 -0.14447 -0.14077 -0.30521 0.08114 4 1PZ 0.00724 -0.00796 -0.00805 -0.01439 0.00194 5 2 C 1S -0.27481 -0.14247 0.00901 0.07163 0.17382 6 1PX -0.03760 0.28532 -0.06545 0.28432 -0.02470 7 1PY 0.20843 0.01825 -0.28363 -0.09761 -0.21957 8 1PZ 0.00664 -0.00241 -0.00983 -0.01350 -0.01610 9 3 C 1S 0.22541 -0.19684 0.09979 -0.02603 -0.21246 10 1PX -0.03472 -0.16327 -0.13736 -0.16950 0.14773 11 1PY 0.30887 0.11183 -0.08364 0.25989 0.08021 12 1PZ 0.00046 0.01395 0.00009 0.00077 -0.01998 13 4 C 1S 0.22565 0.19676 0.09971 -0.02580 0.21242 14 1PX -0.03456 0.16327 -0.13739 -0.16959 -0.14775 15 1PY -0.30875 0.11191 0.08353 -0.25987 0.08074 16 1PZ -0.00045 0.01396 -0.00004 -0.00074 -0.02001 17 5 C 1S -0.27473 0.14271 0.00898 0.07144 -0.17388 18 1PX -0.03774 -0.28527 -0.06534 0.28432 0.02464 19 1PY -0.20842 0.01843 0.28360 0.09730 -0.21969 20 1PZ -0.00669 -0.00235 0.00992 0.01350 -0.01620 21 6 C 1S 0.09101 -0.23931 0.02939 -0.02943 0.18587 22 1PX 0.10715 -0.08576 0.35338 -0.11409 0.14341 23 1PY -0.20436 -0.14423 0.14090 0.30527 0.08081 24 1PZ -0.00726 -0.00795 0.00809 0.01443 0.00189 25 7 H 1S -0.07729 0.21249 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0.00000 0.00000 16 17 18 19 20 16 1PZ 0.95140 17 5 C 1S 0.00000 1.11386 18 1PX 0.00000 0.00000 0.97901 19 1PY 0.00000 0.00000 0.00000 1.07011 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00638 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 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 1.10714 22 1PX 0.00000 1.04555 23 1PY 0.00000 0.00000 0.99081 24 1PZ 0.00000 0.00000 0.00000 0.99474 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84173 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 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 0.85386 27 9 H 1S 0.00000 0.84924 28 10 C 1S 0.00000 0.00000 1.12370 29 1PX 0.00000 0.00000 0.00000 1.07558 30 1PY 0.00000 0.00000 0.00000 0.00000 1.11887 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 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 1PZ 1.04788 32 11 C 1S 0.00000 1.12364 33 1PX 0.00000 0.00000 1.07565 34 1PY 0.00000 0.00000 0.00000 1.11889 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.04797 36 12 H 1S 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 12 H 1S 0.84925 37 13 H 1S 0.00000 0.85385 38 14 H 1S 0.00000 0.00000 0.84358 39 15 H 1S 0.00000 0.00000 0.00000 0.84360 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84173 Gross orbital populations: 1 1 1 C 1S 1.10715 2 1PX 1.04552 3 1PY 0.99078 4 1PZ 0.99467 5 2 C 1S 1.11382 6 1PX 0.97900 7 1PY 1.07013 8 1PZ 1.00644 9 3 C 1S 1.08951 10 1PX 0.94791 11 1PY 0.94907 12 1PZ 0.95146 13 4 C 1S 1.08952 14 1PX 0.94791 15 1PY 0.94907 16 1PZ 0.95140 17 5 C 1S 1.11386 18 1PX 0.97901 19 1PY 1.07011 20 1PZ 1.00638 21 6 C 1S 1.10714 22 1PX 1.04555 23 1PY 0.99081 24 1PZ 0.99474 25 7 H 1S 0.84173 26 8 H 1S 0.85386 27 9 H 1S 0.84924 28 10 C 1S 1.12370 29 1PX 1.07558 30 1PY 1.11887 31 1PZ 1.04788 32 11 C 1S 1.12364 33 1PX 1.07565 34 1PY 1.11889 35 1PZ 1.04797 36 12 H 1S 0.84925 37 13 H 1S 0.85385 38 14 H 1S 0.84358 39 15 H 1S 0.84360 40 16 H 1S 0.84173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138131 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169394 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937957 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937901 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169360 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138238 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 C 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 H 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 0.841732 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853863 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849236 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366033 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366149 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849249 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 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853849 0.000000 0.000000 0.000000 14 H 0.000000 0.843576 0.000000 0.000000 15 H 0.000000 0.000000 0.843604 0.000000 16 H 0.000000 0.000000 0.000000 0.841729 Mulliken charges: 1 1 C -0.138131 2 C -0.169394 3 C 0.062043 4 C 0.062099 5 C -0.169360 6 C -0.138238 7 H 0.158268 8 H 0.146137 9 H 0.150764 10 C -0.366033 11 C -0.366149 12 H 0.150751 13 H 0.146151 14 H 0.156424 15 H 0.156396 16 H 0.158271 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008006 2 C -0.018630 3 C 0.062043 4 C 0.062099 5 C -0.018609 6 C 0.007914 10 C -0.051368 11 C -0.051454 APT charges: 1 1 C -0.153232 2 C -0.193585 3 C 0.072070 4 C 0.072242 5 C -0.193445 6 C -0.153411 7 H 0.165732 8 H 0.178325 9 H 0.172994 10 C -0.463385 11 C -0.463540 12 H 0.172983 13 H 0.178316 14 H 0.221089 15 H 0.221063 16 H 0.165735 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025092 2 C -0.020590 3 C 0.072070 4 C 0.072242 5 C -0.020462 6 C 0.024905 10 C -0.076589 11 C -0.076716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2482 Y= 0.0001 Z= 0.0001 Tot= 0.2482 N-N= 1.866721816349D+02 E-N=-3.231415242518D+02 KE=-2.480830318805D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086375 -1.081361 2 O -1.009318 -1.000035 3 O -0.986833 -0.982639 4 O -0.899641 -0.888731 5 O -0.832829 -0.832113 6 O -0.764069 -0.752284 7 O -0.716682 -0.712542 8 O -0.625533 -0.604275 9 O -0.602107 -0.556417 10 O -0.589482 -0.589913 11 O -0.524684 -0.505949 12 O -0.520392 -0.476362 13 O -0.503786 -0.506378 14 O -0.489185 -0.472925 15 O -0.483785 -0.467996 16 O -0.445069 -0.422601 17 O -0.423470 -0.419376 18 O -0.396249 -0.399785 19 O -0.394694 -0.394809 20 O -0.315792 -0.337661 21 V -0.024936 -0.290972 22 V 0.041990 -0.252221 23 V 0.042298 -0.247909 24 V 0.098080 -0.215804 25 V 0.143787 -0.196579 26 V 0.146519 -0.192293 27 V 0.157646 -0.207728 28 V 0.171014 -0.177209 29 V 0.192501 -0.180375 30 V 0.200469 -0.189049 31 V 0.201429 -0.206410 32 V 0.214851 -0.188773 33 V 0.217932 -0.200757 34 V 0.220687 -0.217578 35 V 0.222246 -0.214067 36 V 0.225273 -0.215002 37 V 0.227143 -0.182360 38 V 0.230297 -0.198166 39 V 0.231270 -0.222045 40 V 0.242768 -0.220073 Total kinetic energy from orbitals=-2.480830318805D+01 Exact polarizability: 107.221 0.022 101.761 0.002 -1.211 13.260 Approx polarizability: 84.659 0.009 65.372 0.001 -0.375 8.572 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 --- -4.9192 -0.2938 -0.0031 0.0299 1.4540 4.9875 Low frequencies --- 14.2514 194.4590 336.6230 Diagonal vibrational polarizability: 2.8388485 2.6691721 10.7896608 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 -- 14.1629 194.4587 336.6229 Red. masses -- 3.1294 3.1776 2.5197 Frc consts -- 0.0004 0.0708 0.1682 IR Inten -- 0.0010 0.8194 0.0656 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.12 0.00 0.01 -0.16 0.02 0.00 -0.01 2 6 0.01 -0.01 0.17 0.00 0.00 0.18 0.03 -0.03 0.00 3 6 0.00 0.00 -0.01 0.00 -0.01 0.15 0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 -0.01 0.15 0.06 0.00 0.00 5 6 0.01 0.01 -0.18 0.00 0.00 0.18 0.03 0.03 0.00 6 6 0.01 0.00 -0.12 0.00 0.01 -0.16 0.02 0.00 0.01 7 1 -0.02 -0.01 -0.40 -0.02 0.00 -0.28 0.01 0.49 -0.01 8 1 0.01 -0.01 0.24 -0.01 0.02 -0.34 0.03 0.01 -0.03 9 1 0.01 -0.01 0.35 0.01 -0.01 0.40 0.02 -0.03 -0.01 10 6 -0.01 0.00 -0.23 -0.02 0.00 -0.13 -0.09 0.23 0.00 11 6 -0.01 0.00 0.23 0.02 0.00 -0.13 -0.09 -0.23 0.00 12 1 0.01 0.01 -0.35 -0.01 -0.01 0.40 0.02 0.03 0.01 13 1 0.01 0.01 -0.24 0.01 0.02 -0.34 0.03 -0.01 0.03 14 1 -0.01 0.00 0.25 0.03 0.00 -0.22 -0.36 -0.24 0.00 15 1 -0.01 0.00 -0.25 -0.02 0.00 -0.22 -0.36 0.24 0.00 16 1 -0.02 0.01 0.41 0.02 0.00 -0.28 0.01 -0.49 0.01 4 5 6 A A A Frequencies -- 386.6461 408.1617 420.2818 Red. masses -- 2.0951 2.2983 2.9409 Frc consts -- 0.1845 0.2256 0.3061 IR Inten -- 0.0031 8.6065 2.5481 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.17 -0.02 -0.01 0.04 0.00 -0.12 -0.01 2 6 0.00 0.00 -0.09 -0.04 0.03 -0.11 -0.06 0.02 0.03 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 0.10 0.02 0.03 0.19 -0.03 0.18 -0.04 5 6 0.00 0.00 0.09 0.04 0.03 -0.11 0.06 0.02 0.03 6 6 0.00 0.01 -0.17 0.02 -0.01 0.04 0.00 -0.12 -0.01 7 1 0.02 0.02 0.30 -0.01 -0.11 0.12 0.06 -0.30 -0.03 8 1 0.00 -0.03 0.58 -0.03 -0.03 -0.02 -0.03 -0.18 0.00 9 1 0.00 0.00 -0.10 -0.06 0.04 -0.43 -0.21 0.01 0.13 10 6 0.00 0.01 0.03 0.01 -0.03 -0.06 0.17 -0.03 0.00 11 6 0.00 -0.01 -0.03 -0.01 -0.03 -0.06 -0.17 -0.03 0.00 12 1 0.00 0.00 0.10 0.06 0.04 -0.43 0.21 0.01 0.13 13 1 0.00 0.03 -0.58 0.03 -0.03 -0.02 0.03 -0.18 0.00 14 1 -0.02 -0.01 0.13 -0.07 -0.04 -0.46 -0.46 -0.04 0.07 15 1 -0.02 0.01 -0.13 0.07 -0.04 -0.46 0.46 -0.04 0.07 16 1 0.02 -0.02 -0.30 0.01 -0.11 0.12 -0.06 -0.30 -0.04 7 8 9 A A A Frequencies -- 475.9245 553.4600 576.3274 Red. masses -- 4.5645 6.5727 1.0733 Frc consts -- 0.6091 1.1862 0.2101 IR Inten -- 0.7130 0.8429 12.2945 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.11 0.00 0.28 0.02 0.01 0.00 0.00 -0.01 2 6 0.17 -0.11 -0.02 0.05 0.35 -0.01 0.00 0.00 0.02 3 6 0.19 0.01 0.06 -0.16 0.02 0.01 0.00 0.00 -0.05 4 6 -0.19 0.01 0.06 -0.16 -0.02 -0.01 0.00 0.00 -0.05 5 6 -0.17 -0.11 -0.02 0.05 -0.35 0.01 0.00 0.00 0.02 6 6 -0.17 -0.11 0.00 0.28 -0.02 -0.01 0.00 0.00 -0.01 7 1 0.20 0.39 0.03 -0.17 -0.02 -0.08 0.03 0.00 0.48 8 1 0.23 0.04 -0.01 0.15 -0.20 0.03 0.00 0.00 0.11 9 1 0.08 -0.10 -0.11 0.03 0.33 -0.07 0.01 -0.01 0.25 10 6 0.11 0.17 -0.02 -0.16 -0.02 0.01 0.00 0.00 0.01 11 6 -0.11 0.17 -0.02 -0.16 0.02 -0.01 0.00 0.00 0.01 12 1 -0.08 -0.10 -0.11 0.03 -0.33 0.07 -0.01 -0.01 0.25 13 1 -0.23 0.04 -0.01 0.15 0.20 -0.03 0.00 0.00 0.11 14 1 0.13 0.18 -0.13 -0.15 0.02 -0.10 0.02 0.00 -0.44 15 1 -0.13 0.18 -0.13 -0.15 -0.02 0.09 -0.02 0.00 -0.43 16 1 -0.20 0.39 0.03 -0.17 0.02 0.09 -0.03 0.00 0.49 10 11 12 A A A Frequencies -- 595.2572 707.4612 805.1432 Red. masses -- 1.1262 2.6662 1.2931 Frc consts -- 0.2351 0.7862 0.4939 IR Inten -- 0.0456 0.0519 71.1809 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.04 0.00 0.00 0.07 -0.03 0.01 0.05 2 6 0.00 0.01 0.05 0.00 0.00 -0.02 0.00 -0.02 0.07 3 6 -0.01 0.00 -0.03 0.01 0.00 0.26 0.01 0.00 -0.06 4 6 -0.01 0.00 0.03 0.01 0.00 -0.26 -0.01 0.00 -0.06 5 6 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 -0.02 0.07 6 6 0.01 0.00 0.04 0.00 0.00 -0.07 0.03 0.01 0.05 7 1 0.02 0.00 0.48 0.00 -0.01 0.08 0.02 0.01 0.16 8 1 0.00 0.00 -0.12 0.00 0.00 0.06 -0.03 0.03 -0.59 9 1 0.01 0.00 0.20 -0.02 0.02 -0.48 0.00 0.00 -0.32 10 6 -0.01 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.03 -0.01 0.01 0.00 12 1 0.01 0.00 -0.20 -0.02 -0.02 0.48 0.00 0.00 -0.32 13 1 0.00 0.00 0.12 0.00 0.00 -0.06 0.03 0.03 -0.59 14 1 -0.03 0.00 0.45 -0.01 0.00 0.43 -0.01 0.01 -0.06 15 1 -0.03 0.00 -0.45 -0.01 0.00 -0.43 0.01 0.01 -0.06 16 1 0.02 0.00 -0.48 0.00 0.01 -0.08 -0.02 0.01 0.16 13 14 15 A A A Frequencies -- 818.0728 837.0259 895.5849 Red. masses -- 5.3969 3.4453 1.5255 Frc consts -- 2.1280 1.4222 0.7209 IR Inten -- 3.7565 0.7320 0.0344 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.16 0.01 -0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 0.21 0.03 -0.12 0.16 0.01 0.00 0.00 -0.10 3 6 -0.13 0.01 -0.03 0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 0.01 -0.03 0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 0.21 0.03 -0.12 -0.16 -0.01 0.00 0.00 0.10 6 6 -0.29 -0.16 0.01 -0.06 -0.02 0.00 0.00 0.00 0.08 7 1 -0.20 -0.21 0.08 0.03 -0.11 -0.01 0.00 0.01 -0.10 8 1 0.31 -0.04 -0.21 -0.14 -0.11 0.00 0.01 -0.02 0.39 9 1 -0.09 0.20 -0.11 -0.26 0.15 0.04 0.01 -0.02 0.56 10 6 -0.14 -0.05 0.01 0.12 0.15 -0.01 0.00 0.00 0.00 11 6 0.14 -0.05 0.01 0.12 -0.15 0.01 0.00 0.00 0.00 12 1 0.09 0.20 -0.11 -0.26 -0.15 -0.04 0.01 0.02 -0.56 13 1 -0.31 -0.04 -0.21 -0.14 0.11 -0.01 0.01 0.02 -0.39 14 1 0.01 -0.06 -0.01 0.49 -0.13 0.02 -0.02 0.00 0.06 15 1 -0.01 -0.06 -0.01 0.49 0.13 -0.02 -0.02 0.00 -0.06 16 1 0.20 -0.21 0.08 0.03 0.11 0.01 0.00 -0.01 0.10 16 17 18 A A A Frequencies -- 951.9357 953.9475 958.8385 Red. masses -- 1.5669 1.5644 1.4506 Frc consts -- 0.8366 0.8388 0.7858 IR Inten -- 6.0195 2.7019 0.0469 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 -0.01 -0.02 0.01 0.00 0.00 0.08 2 6 0.05 -0.07 -0.01 -0.05 0.10 0.00 0.00 0.00 -0.11 3 6 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 0.02 4 6 -0.03 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 0.02 5 6 0.05 0.08 0.01 0.05 0.09 0.00 0.00 0.00 -0.11 6 6 0.04 0.02 0.00 0.00 -0.03 0.01 0.00 0.00 0.08 7 1 -0.26 -0.43 0.02 0.26 0.44 -0.02 -0.03 -0.03 -0.10 8 1 0.08 0.04 0.01 -0.08 -0.16 -0.05 0.00 0.03 -0.42 9 1 0.05 -0.06 0.00 -0.11 0.09 0.05 0.02 -0.03 0.54 10 6 -0.08 0.08 0.00 0.08 -0.08 0.00 -0.01 0.01 0.01 11 6 -0.09 -0.09 0.00 -0.07 -0.08 0.00 0.01 0.01 0.01 12 1 0.06 0.07 0.00 0.11 0.08 0.05 -0.02 -0.03 0.54 13 1 0.08 -0.06 -0.02 0.08 -0.16 -0.04 0.00 0.03 -0.42 14 1 0.45 -0.04 0.01 0.41 -0.04 0.02 -0.03 0.00 -0.03 15 1 0.41 0.04 -0.01 -0.45 -0.04 0.02 0.03 0.00 -0.03 16 1 -0.28 0.46 -0.02 -0.24 0.40 -0.02 0.02 -0.03 -0.10 19 20 21 A A A Frequencies -- 983.8129 1029.0937 1036.7135 Red. masses -- 1.6673 1.3926 1.3613 Frc consts -- 0.9508 0.8689 0.8621 IR Inten -- 0.0002 0.2614 187.3683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 0.01 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 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 5 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 0.01 6 6 0.00 -0.01 0.14 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.01 0.01 0.07 0.03 0.01 0.49 -0.03 0.00 -0.49 8 1 0.01 -0.02 0.57 0.00 0.00 -0.02 0.00 0.00 0.01 9 1 -0.01 0.02 -0.37 0.00 0.00 0.06 0.00 0.00 -0.07 10 6 0.00 0.00 -0.01 -0.01 0.00 -0.12 0.01 0.00 0.12 11 6 0.00 0.00 0.01 -0.01 0.00 0.12 -0.01 0.00 0.12 12 1 -0.01 -0.02 0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 13 1 0.01 0.02 -0.57 0.00 0.00 0.02 0.00 0.00 0.01 14 1 0.00 0.00 -0.05 0.02 0.00 -0.49 0.02 0.00 -0.49 15 1 0.00 0.00 0.05 0.02 0.00 0.49 -0.02 0.00 -0.49 16 1 0.01 -0.01 -0.07 0.03 -0.01 -0.49 0.03 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.0345 1163.5024 1194.4962 Red. masses -- 1.8749 1.4196 1.0636 Frc consts -- 1.3343 1.1322 0.8941 IR Inten -- 3.3613 16.0968 3.3896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.01 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 3 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 4 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 5 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 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 -0.03 -0.04 0.01 0.04 0.08 0.00 0.02 0.04 0.00 8 1 0.03 0.34 0.01 0.26 0.50 0.02 0.29 0.56 0.02 9 1 0.58 0.06 -0.01 -0.32 -0.05 0.00 -0.30 0.01 0.01 10 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 11 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 12 1 0.58 -0.06 0.01 0.32 -0.05 0.00 -0.30 -0.01 -0.01 13 1 0.03 -0.34 -0.01 -0.26 0.50 0.02 0.29 -0.56 -0.02 14 1 0.07 -0.01 0.00 0.23 -0.03 0.01 -0.04 0.00 0.00 15 1 0.07 0.01 0.00 -0.23 -0.03 0.01 -0.04 0.00 0.00 16 1 -0.03 0.04 -0.01 -0.04 0.08 0.00 0.02 -0.04 0.00 25 26 27 A A A Frequencies -- 1267.4046 1314.8795 1330.4076 Red. masses -- 1.3567 1.2502 1.1737 Frc consts -- 1.2840 1.2735 1.2240 IR Inten -- 0.0149 7.4268 32.9712 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 2 6 0.01 -0.03 0.00 0.07 -0.04 0.00 0.02 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 0.07 0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 5 6 -0.01 -0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 6 6 0.00 -0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 7 1 0.04 0.08 0.00 -0.14 -0.34 0.01 -0.18 -0.46 0.01 8 1 0.00 -0.04 0.00 -0.17 -0.33 -0.01 -0.06 -0.04 0.00 9 1 0.67 -0.04 -0.01 -0.16 -0.02 0.00 -0.21 0.02 0.00 10 6 0.01 -0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 11 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 12 1 -0.67 -0.04 -0.01 0.16 -0.02 0.00 -0.21 -0.02 0.00 13 1 0.00 -0.04 0.00 0.17 -0.33 -0.01 -0.06 0.04 0.00 14 1 0.14 -0.02 0.01 0.43 0.01 0.02 -0.44 -0.02 -0.02 15 1 -0.14 -0.02 0.01 -0.43 0.01 0.02 -0.44 0.02 0.02 16 1 -0.04 0.09 0.00 0.14 -0.34 0.01 -0.18 0.47 -0.01 28 29 30 A A A Frequencies -- 1354.4476 1378.0583 1414.9009 Red. masses -- 1.5146 1.7729 6.0054 Frc consts -- 1.6371 1.9837 7.0835 IR Inten -- 2.0875 4.1454 23.2642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.02 -0.12 -0.01 0.00 0.21 0.01 2 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 -0.01 3 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.01 4 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 -0.01 5 6 0.08 0.05 0.00 -0.07 0.01 0.00 0.19 0.13 0.01 6 6 0.03 -0.05 0.00 0.02 0.12 0.01 0.00 -0.21 -0.01 7 1 -0.15 -0.41 0.01 -0.04 -0.19 0.00 0.06 0.13 0.00 8 1 0.15 0.32 0.01 0.12 0.12 0.00 -0.24 -0.36 -0.02 9 1 0.20 0.03 0.00 0.53 -0.03 -0.01 -0.08 -0.06 0.00 10 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 11 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 12 1 -0.20 0.03 0.00 0.53 0.03 0.01 -0.08 0.06 0.00 13 1 -0.15 0.32 0.01 0.13 -0.12 0.00 -0.24 0.36 0.02 14 1 0.34 0.04 0.02 -0.34 -0.04 -0.02 -0.23 -0.02 -0.01 15 1 -0.35 0.04 0.02 -0.34 0.04 0.02 -0.23 0.02 0.01 16 1 0.15 -0.41 0.01 -0.04 0.19 0.00 0.06 -0.12 0.00 31 32 33 A A A Frequencies -- 1715.2821 1748.4505 1749.4512 Red. masses -- 10.1093 9.5048 9.6874 Frc consts -- 17.5244 17.1198 17.4687 IR Inten -- 0.3341 0.9934 1.2733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 -0.01 -0.28 -0.18 0.00 0.01 -0.03 0.00 2 6 0.40 0.18 0.00 0.24 0.13 0.00 -0.04 0.01 0.00 3 6 -0.14 -0.07 0.01 0.43 0.29 -0.02 0.20 0.20 -0.01 4 6 -0.13 0.07 -0.01 -0.13 0.04 -0.01 0.45 -0.35 0.02 5 6 0.40 -0.18 0.00 -0.18 0.08 0.00 0.17 -0.11 0.00 6 6 -0.31 0.30 0.01 0.19 -0.09 0.00 -0.21 0.16 0.00 7 1 0.03 -0.01 0.00 -0.22 0.12 0.01 -0.10 0.05 0.00 8 1 -0.22 -0.05 0.00 -0.07 0.18 0.01 -0.05 -0.08 0.00 9 1 -0.04 0.17 0.01 0.08 0.13 0.00 0.09 0.02 0.00 10 6 0.07 0.06 0.00 -0.38 -0.24 0.02 -0.17 -0.12 0.01 11 6 0.07 -0.06 0.00 0.12 -0.07 0.01 -0.40 0.26 -0.02 12 1 -0.03 -0.17 -0.01 0.02 0.07 0.00 0.11 -0.11 0.00 13 1 -0.22 0.05 0.00 0.01 0.18 0.01 -0.09 -0.09 0.00 14 1 0.01 -0.06 0.00 -0.04 -0.07 0.00 -0.01 0.24 0.00 15 1 0.01 0.06 0.00 0.02 -0.23 0.00 -0.03 -0.11 0.01 16 1 0.02 0.01 0.00 0.07 0.05 0.01 -0.23 -0.12 -0.01 34 35 36 A A A Frequencies -- 1765.6756 2727.1834 2727.3432 Red. masses -- 9.8044 1.0942 1.0956 Frc consts -- 18.0092 4.7947 4.8018 IR Inten -- 0.0268 38.5817 42.0779 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.34 -0.13 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 0.30 0.12 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.31 0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.34 -0.13 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 -0.27 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 0.05 0.00 0.48 -0.17 -0.02 0.50 -0.18 -0.03 8 1 0.03 -0.19 -0.01 0.03 -0.02 0.00 0.01 -0.01 0.00 9 1 0.10 -0.14 -0.01 0.00 0.09 0.00 0.00 0.07 0.00 10 6 -0.19 -0.12 0.01 -0.04 0.05 0.00 -0.04 0.05 0.00 11 6 0.20 -0.13 0.01 0.04 0.05 0.00 -0.04 -0.05 0.00 12 1 -0.11 -0.14 -0.01 0.00 0.09 0.00 0.00 -0.06 0.00 13 1 -0.03 -0.19 -0.01 -0.03 -0.02 0.00 0.01 0.01 0.00 14 1 -0.02 -0.13 0.00 0.04 -0.48 0.00 -0.04 0.46 0.00 15 1 0.02 -0.13 0.00 -0.04 -0.46 0.00 -0.04 -0.47 0.00 16 1 0.11 0.05 0.00 -0.49 -0.18 -0.02 0.48 0.17 0.02 37 38 39 A A A Frequencies -- 2745.1250 2748.8643 2755.6127 Red. masses -- 1.0699 1.0692 1.0734 Frc consts -- 4.7504 4.7600 4.8025 IR Inten -- 88.8031 43.4581 106.5185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 -0.03 0.01 0.00 -0.03 0.02 0.00 2 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.04 0.00 6 6 0.03 0.02 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 7 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 8 1 0.41 -0.21 -0.01 0.33 -0.17 -0.01 0.47 -0.24 -0.02 9 1 0.01 0.52 0.02 0.01 0.60 0.03 -0.01 -0.45 -0.02 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.52 0.02 0.01 -0.59 -0.03 0.01 -0.47 -0.02 13 1 -0.42 -0.21 -0.01 0.33 0.17 0.01 -0.47 -0.24 -0.02 14 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 15 1 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 16 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 40 41 42 A A A Frequencies -- 2764.3018 2782.0821 2789.0222 Red. masses -- 1.0803 1.0544 1.0545 Frc consts -- 4.8636 4.8082 4.8329 IR Inten -- 185.2795 238.2177 116.9138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 -0.04 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.07 -0.03 0.00 0.44 -0.19 -0.02 -0.42 0.18 0.02 8 1 0.54 -0.27 -0.02 -0.03 0.02 0.00 0.06 -0.03 0.00 9 1 -0.01 -0.37 -0.02 0.00 0.03 0.00 0.00 -0.07 0.00 10 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 0.04 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 1 -0.01 0.36 0.02 0.00 0.02 0.00 0.00 0.07 0.00 13 1 0.52 0.27 0.02 0.03 0.02 0.00 0.06 0.03 0.00 14 1 0.00 -0.06 0.00 -0.01 0.52 0.00 -0.01 0.53 0.00 15 1 0.00 0.06 0.00 0.01 0.53 0.00 -0.01 -0.52 0.00 16 1 0.07 0.03 0.00 -0.43 -0.19 -0.02 -0.43 -0.19 -0.02 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 -- 561.16712 766.046311325.50429 X 1.00000 -0.00002 0.00001 Y 0.00002 1.00000 0.00032 Z -0.00001 -0.00032 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) 0.15435 0.11307 0.06534 Rotational constants (GHZ): 3.21605 2.35592 1.36155 Zero-point vibrational energy 325829.6 (Joules/Mol) 77.87515 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.38 279.78 484.32 556.30 587.25 (Kelvin) 604.69 684.75 796.30 829.21 856.44 1017.88 1158.42 1177.02 1204.29 1288.55 1369.62 1372.52 1379.55 1415.49 1480.63 1491.60 1581.26 1674.02 1718.61 1823.51 1891.82 1914.16 1948.75 1982.72 2035.72 2467.91 2515.63 2517.07 2540.41 3923.80 3924.03 3949.62 3955.00 3964.71 3977.21 4002.79 4012.78 Zero-point correction= 0.124102 (Hartree/Particle) Thermal correction to Energy= 0.131218 Thermal correction to Enthalpy= 0.132162 Thermal correction to Gibbs Free Energy= 0.091598 Sum of electronic and zero-point Energies= 0.211394 Sum of electronic and thermal Energies= 0.218509 Sum of electronic and thermal Enthalpies= 0.219454 Sum of electronic and thermal Free Energies= 0.178890 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.506 85.374 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.545 17.702 Vibration 1 0.593 1.986 7.320 Vibration 2 0.635 1.848 2.185 Vibration 3 0.717 1.602 1.228 Vibration 4 0.755 1.499 1.013 Vibration 5 0.773 1.453 0.933 Vibration 6 0.783 1.426 0.891 Vibration 7 0.833 1.303 0.721 Vibration 8 0.909 1.132 0.537 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.737801D-42 -42.132061 -97.012656 Total V=0 0.892793D+15 14.950751 34.425376 Vib (Bot) 0.654382D-55 -55.184169 -127.066244 Vib (Bot) 1 0.146287D+02 1.165206 2.682987 Vib (Bot) 2 0.102753D+01 0.011795 0.027159 Vib (Bot) 3 0.552785D+00 -0.257444 -0.592787 Vib (Bot) 4 0.465441D+00 -0.332136 -0.764770 Vib (Bot) 5 0.434057D+00 -0.362454 -0.834581 Vib (Bot) 6 0.417700D+00 -0.379136 -0.872993 Vib (Bot) 7 0.352640D+00 -0.452668 -1.042307 Vib (Bot) 8 0.282606D+00 -0.548819 -1.263703 Vib (Bot) 9 0.265374D+00 -0.576142 -1.326615 Vib (Bot) 10 0.252072D+00 -0.598475 -1.378041 Vib (V=0) 0.791850D+02 1.898643 4.371787 Vib (V=0) 1 0.151373D+02 1.180047 2.717159 Vib (V=0) 2 0.164272D+01 0.215565 0.496356 Vib (V=0) 3 0.124537D+01 0.095297 0.219430 Vib (V=0) 4 0.118311D+01 0.073024 0.168144 Vib (V=0) 5 0.116212D+01 0.065252 0.150247 Vib (V=0) 6 0.115152D+01 0.061270 0.141079 Vib (V=0) 7 0.111185D+01 0.046044 0.106021 Vib (V=0) 8 0.107434D+01 0.031142 0.071706 Vib (V=0) 9 0.106606D+01 0.027781 0.063969 Vib (V=0) 10 0.105995D+01 0.025284 0.058219 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270216D+06 5.431711 12.506976 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180309 -0.000199583 0.000118540 2 6 0.000225657 0.000132432 -0.000076013 3 6 -0.000136733 -0.000093779 0.000034441 4 6 0.000267653 0.000014684 -0.000150156 5 6 -0.000073208 -0.000214753 0.000022508 6 6 0.000052525 0.000238397 -0.000032895 7 1 -0.000014294 0.000008856 0.000003318 8 1 -0.000007712 0.000046859 -0.000005270 9 1 -0.000043845 -0.000033375 0.000005946 10 6 0.000072942 -0.000038068 -0.000034959 11 6 -0.000112882 0.000136699 0.000043770 12 1 0.000011862 0.000061161 -0.000004693 13 1 -0.000055192 -0.000050485 0.000043086 14 1 0.000016700 0.000006127 0.000005805 15 1 -0.000008126 0.000002226 0.000000660 16 1 -0.000015037 -0.000017397 0.000025912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267653 RMS 0.000097503 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000195356 RMS 0.000045819 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 --- 0.00011 0.00751 0.00976 0.01697 0.01842 Eigenvalues --- 0.02030 0.02119 0.02312 0.02338 0.02894 Eigenvalues --- 0.03047 0.04436 0.04448 0.08568 0.08595 Eigenvalues --- 0.10410 0.10604 0.10767 0.10934 0.11202 Eigenvalues --- 0.11215 0.14610 0.14730 0.15333 0.16532 Eigenvalues --- 0.18480 0.26238 0.26373 0.26903 0.26949 Eigenvalues --- 0.27530 0.27965 0.28029 0.28094 0.37866 Eigenvalues --- 0.38697 0.39878 0.42590 0.66283 0.71746 Eigenvalues --- 0.75050 0.76634 Angle between quadratic step and forces= 87.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02527285 RMS(Int)= 0.00014630 Iteration 2 RMS(Cart)= 0.00025299 RMS(Int)= 0.00003367 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54538 -0.00020 0.00000 -0.00039 -0.00037 2.54501 R2 2.75536 0.00009 0.00000 0.00025 0.00028 2.75565 R3 2.05743 -0.00003 0.00000 -0.00011 -0.00011 2.05732 R4 2.78437 -0.00002 0.00000 0.00000 -0.00002 2.78435 R5 2.05953 0.00005 0.00000 0.00032 0.00032 2.05984 R6 2.81056 0.00010 0.00000 0.00032 0.00029 2.81085 R7 2.53898 -0.00005 0.00000 0.00001 0.00001 2.53899 R8 2.78482 -0.00011 0.00000 -0.00045 -0.00047 2.78435 R9 2.53858 0.00018 0.00000 0.00041 0.00041 2.53899 R10 2.54519 -0.00010 0.00000 -0.00020 -0.00018 2.54501 R11 2.05944 0.00006 0.00000 0.00040 0.00040 2.05984 R12 2.05764 -0.00008 0.00000 -0.00032 -0.00032 2.05732 R13 2.04068 0.00002 0.00000 0.00012 0.00012 2.04081 R14 2.03998 0.00000 0.00000 -0.00002 -0.00002 2.03996 R15 2.03998 0.00001 0.00000 -0.00002 -0.00002 2.03996 R16 2.04069 0.00003 0.00000 0.00012 0.00012 2.04081 A1 2.10622 0.00000 0.00000 0.00000 -0.00004 2.10619 A2 2.12906 0.00003 0.00000 0.00038 0.00039 2.12945 A3 2.04790 -0.00003 0.00000 -0.00037 -0.00036 2.04755 A4 2.13131 0.00003 0.00000 0.00077 0.00069 2.13200 A5 2.12074 0.00001 0.00000 -0.00017 -0.00013 2.12061 A6 2.03111 -0.00004 0.00000 -0.00058 -0.00054 2.03057 A7 2.04424 -0.00004 0.00000 0.00038 0.00025 2.04449 A8 2.09701 -0.00003 0.00000 -0.00075 -0.00069 2.09633 A9 2.14191 0.00007 0.00000 0.00039 0.00045 2.14236 A10 2.04396 -0.00001 0.00000 0.00066 0.00052 2.04449 A11 2.14258 -0.00002 0.00000 -0.00029 -0.00022 2.14236 A12 2.09662 0.00003 0.00000 -0.00036 -0.00029 2.09633 A13 2.13129 0.00003 0.00000 0.00080 0.00071 2.13200 A14 2.03084 -0.00002 0.00000 -0.00031 -0.00027 2.03057 A15 2.12105 -0.00001 0.00000 -0.00048 -0.00044 2.12061 A16 2.10640 -0.00001 0.00000 -0.00018 -0.00021 2.10619 A17 2.04783 -0.00003 0.00000 -0.00030 -0.00028 2.04755 A18 2.12896 0.00004 0.00000 0.00047 0.00049 2.12945 A19 2.15867 0.00000 0.00000 -0.00001 -0.00001 2.15867 A20 2.15326 0.00001 0.00000 0.00015 0.00015 2.15341 A21 1.97125 -0.00001 0.00000 -0.00015 -0.00015 1.97110 A22 2.15346 0.00000 0.00000 -0.00005 -0.00005 2.15341 A23 2.15884 -0.00001 0.00000 -0.00018 -0.00018 2.15867 A24 1.97088 0.00001 0.00000 0.00023 0.00023 1.97110 D1 -0.00449 0.00000 0.00000 0.00191 0.00191 -0.00258 D2 -3.13995 -0.00001 0.00000 -0.00091 -0.00091 -3.14087 D3 3.13612 0.00001 0.00000 0.00253 0.00253 3.13865 D4 0.00066 0.00000 0.00000 -0.00030 -0.00030 0.00036 D5 -0.02529 0.00000 0.00000 0.01032 0.01033 -0.01496 D6 3.11713 0.00000 0.00000 0.00985 0.00985 3.12698 D7 3.11724 -0.00001 0.00000 0.00974 0.00974 3.12698 D8 -0.02353 -0.00001 0.00000 0.00927 0.00927 -0.01426 D9 0.05996 -0.00001 0.00000 -0.02469 -0.02469 0.03527 D10 -3.07497 0.00000 0.00000 -0.02725 -0.02725 -3.10222 D11 -3.08747 0.00000 0.00000 -0.02200 -0.02200 -3.10947 D12 0.06078 0.00001 0.00000 -0.02456 -0.02456 0.03622 D13 -0.08458 0.00001 0.00000 0.03480 0.03479 -0.04978 D14 3.04981 0.00001 0.00000 0.03778 0.03778 3.08759 D15 3.05017 0.00000 0.00000 0.03742 0.03742 3.08759 D16 -0.09863 0.00000 0.00000 0.04041 0.04041 -0.05823 D17 3.13131 0.00000 0.00000 0.00425 0.00425 3.13556 D18 -0.00766 -0.00001 0.00000 0.00300 0.00300 -0.00466 D19 -0.00324 0.00001 0.00000 0.00155 0.00155 -0.00169 D20 3.14097 0.00000 0.00000 0.00030 0.00030 3.14127 D21 0.05990 0.00000 0.00000 -0.02463 -0.02464 0.03526 D22 -3.08695 0.00000 0.00000 -0.02252 -0.02253 -3.10948 D23 -3.07469 0.00000 0.00000 -0.02754 -0.02754 -3.10223 D24 0.06165 0.00000 0.00000 -0.02543 -0.02543 0.03622 D25 3.14137 -0.00001 0.00000 -0.00009 -0.00009 3.14127 D26 -0.00312 0.00001 0.00000 0.00143 0.00143 -0.00169 D27 -0.00765 -0.00001 0.00000 0.00299 0.00299 -0.00466 D28 3.13105 0.00001 0.00000 0.00451 0.00451 3.13557 D29 -0.00444 -0.00001 0.00000 0.00187 0.00187 -0.00258 D30 3.13629 0.00000 0.00000 0.00236 0.00236 3.13865 D31 -3.14051 0.00000 0.00000 -0.00035 -0.00035 -3.14086 D32 0.00022 0.00000 0.00000 0.00014 0.00014 0.00036 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 15:01:19 2018.