Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10452. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TSJ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.37725 -1.41062 0.50977 C 1.45744 -0.68879 -0.25382 C 1.45533 0.69302 -0.2543 C -0.38184 1.40965 0.50982 C -1.26137 0.70367 -0.28507 C -1.2591 -0.7075 -0.28517 H 1.98198 1.2503 0.51021 H 1.98613 -1.24375 0.51099 H 1.29472 -1.24151 -1.17124 H -0.26178 -2.48086 0.40111 H -0.06261 -1.03993 1.48036 H -0.06558 1.0399 1.48023 H -0.26974 2.48024 0.40124 H -1.84848 1.22012 -1.04397 H -1.84429 -1.22575 -1.04431 H 1.29042 1.24467 -1.17194 Add virtual bond connecting atoms C2 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms C3 and C4 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1143 estimate D2E/DX2 ! ! R2 R(1,6) 1.3798 estimate D2E/DX2 ! ! R3 R(1,10) 1.0819 estimate D2E/DX2 ! ! R4 R(1,11) 1.0856 estimate D2E/DX2 ! ! R5 R(2,3) 1.3818 estimate D2E/DX2 ! ! R6 R(2,8) 1.0828 estimate D2E/DX2 ! ! R7 R(2,9) 1.0833 estimate D2E/DX2 ! ! R8 R(3,4) 2.1149 estimate D2E/DX2 ! ! R9 R(3,7) 1.0828 estimate D2E/DX2 ! ! R10 R(3,16) 1.0833 estimate D2E/DX2 ! ! R11 R(4,5) 1.3798 estimate D2E/DX2 ! ! R12 R(4,12) 1.0856 estimate D2E/DX2 ! ! R13 R(4,13) 1.0819 estimate D2E/DX2 ! ! R14 R(5,6) 1.4112 estimate D2E/DX2 ! ! R15 R(5,14) 1.0897 estimate D2E/DX2 ! ! R16 R(6,15) 1.0896 estimate D2E/DX2 ! ! A1 A(2,1,6) 99.9358 estimate D2E/DX2 ! ! A2 A(2,1,10) 102.0543 estimate D2E/DX2 ! ! A3 A(2,1,11) 87.4101 estimate D2E/DX2 ! ! A4 A(6,1,10) 120.9579 estimate D2E/DX2 ! ! A5 A(6,1,11) 121.7571 estimate D2E/DX2 ! ! A6 A(10,1,11) 113.3692 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.8893 estimate D2E/DX2 ! ! A8 A(1,2,8) 89.6346 estimate D2E/DX2 ! ! A9 A(1,2,9) 90.0756 estimate D2E/DX2 ! ! A10 A(3,2,8) 120.8984 estimate D2E/DX2 ! ! A11 A(3,2,9) 120.6425 estimate D2E/DX2 ! ! A12 A(8,2,9) 114.2046 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.8804 estimate D2E/DX2 ! ! A14 A(2,3,7) 120.9105 estimate D2E/DX2 ! ! A15 A(2,3,16) 120.6473 estimate D2E/DX2 ! ! A16 A(4,3,7) 89.5998 estimate D2E/DX2 ! ! A17 A(4,3,16) 90.0722 estimate D2E/DX2 ! ! A18 A(7,3,16) 114.2065 estimate D2E/DX2 ! ! A19 A(3,4,5) 99.9166 estimate D2E/DX2 ! ! A20 A(3,4,12) 87.3912 estimate D2E/DX2 ! ! A21 A(3,4,13) 102.0661 estimate D2E/DX2 ! ! A22 A(5,4,12) 121.764 estimate D2E/DX2 ! ! A23 A(5,4,13) 120.9666 estimate D2E/DX2 ! ! A24 A(12,4,13) 113.3639 estimate D2E/DX2 ! ! A25 A(4,5,6) 120.709 estimate D2E/DX2 ! ! A26 A(4,5,14) 120.144 estimate D2E/DX2 ! ! A27 A(6,5,14) 118.3441 estimate D2E/DX2 ! ! A28 A(1,6,5) 120.7002 estimate D2E/DX2 ! ! A29 A(1,6,15) 120.1475 estimate D2E/DX2 ! ! A30 A(5,6,15) 118.3471 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 52.0639 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 175.0062 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -70.7893 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 176.9135 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -60.1443 estimate D2E/DX2 ! ! D6 D(10,1,2,9) 54.0603 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -69.7362 estimate D2E/DX2 ! ! D8 D(11,1,2,8) 53.2061 estimate D2E/DX2 ! ! D9 D(11,1,2,9) 167.4107 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -59.64 estimate D2E/DX2 ! ! D11 D(2,1,6,15) 109.9149 estimate D2E/DX2 ! ! D12 D(10,1,6,5) -170.2691 estimate D2E/DX2 ! ! D13 D(10,1,6,15) -0.7142 estimate D2E/DX2 ! ! D14 D(11,1,6,5) 33.483 estimate D2E/DX2 ! ! D15 D(11,1,6,15) -156.9621 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 0.0239 estimate D2E/DX2 ! ! D17 D(1,2,3,7) 102.0204 estimate D2E/DX2 ! ! D18 D(1,2,3,16) -102.4394 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -102.0166 estimate D2E/DX2 ! ! D20 D(8,2,3,7) -0.0201 estimate D2E/DX2 ! ! D21 D(8,2,3,16) 155.5201 estimate D2E/DX2 ! ! D22 D(9,2,3,4) 102.4953 estimate D2E/DX2 ! ! D23 D(9,2,3,7) -155.5082 estimate D2E/DX2 ! ! D24 D(9,2,3,16) 0.032 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -52.0999 estimate D2E/DX2 ! ! D26 D(2,3,4,12) 69.7027 estimate D2E/DX2 ! ! D27 D(2,3,4,13) -176.9558 estimate D2E/DX2 ! ! D28 D(7,3,4,5) -175.0385 estimate D2E/DX2 ! ! D29 D(7,3,4,12) -53.2359 estimate D2E/DX2 ! ! D30 D(7,3,4,13) 60.1056 estimate D2E/DX2 ! ! D31 D(16,3,4,5) 70.7549 estimate D2E/DX2 ! ! D32 D(16,3,4,12) -167.4425 estimate D2E/DX2 ! ! D33 D(16,3,4,13) -54.101 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 59.6275 estimate D2E/DX2 ! ! D35 D(3,4,5,14) -109.9421 estimate D2E/DX2 ! ! D36 D(12,4,5,6) -33.4622 estimate D2E/DX2 ! ! D37 D(12,4,5,14) 156.9682 estimate D2E/DX2 ! ! D38 D(13,4,5,6) 170.2613 estimate D2E/DX2 ! ! D39 D(13,4,5,14) 0.6917 estimate D2E/DX2 ! ! D40 D(4,5,6,1) 0.0038 estimate D2E/DX2 ! ! D41 D(4,5,6,15) -169.7353 estimate D2E/DX2 ! ! D42 D(14,5,6,1) 169.7573 estimate D2E/DX2 ! ! D43 D(14,5,6,15) 0.0182 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377248 -1.410620 0.509768 2 6 0 1.457438 -0.688793 -0.253823 3 6 0 1.455326 0.693017 -0.254299 4 6 0 -0.381843 1.409647 0.509815 5 6 0 -1.261366 0.703672 -0.285066 6 6 0 -1.259102 -0.707496 -0.285174 7 1 0 1.981976 1.250304 0.510206 8 1 0 1.986131 -1.243752 0.510987 9 1 0 1.294721 -1.241514 -1.171235 10 1 0 -0.261784 -2.480860 0.401106 11 1 0 -0.062608 -1.039925 1.480356 12 1 0 -0.065579 1.039899 1.480230 13 1 0 -0.269741 2.480240 0.401236 14 1 0 -1.848478 1.220123 -1.043973 15 1 0 -1.844287 -1.225752 -1.044312 16 1 0 1.290419 1.244674 -1.171939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114280 0.000000 3 C 2.892648 1.381812 0.000000 4 C 2.820271 2.893017 2.114857 0.000000 5 C 2.425625 3.054804 2.716887 1.379782 0.000000 6 C 1.379849 2.716785 3.054588 2.425672 1.411170 7 H 3.556185 2.149181 1.082773 2.369184 3.383863 8 H 2.369263 1.082788 2.149067 3.556379 3.869418 9 H 2.376941 1.083338 2.146853 3.558855 3.332060 10 H 1.081921 2.568299 3.667631 3.893877 3.407527 11 H 1.085566 2.332640 2.883789 2.654103 2.755697 12 H 2.654049 2.883556 2.332824 1.085561 2.158524 13 H 3.893858 3.668108 2.568998 1.081908 2.147213 14 H 3.391082 3.898381 3.437520 2.145040 1.089661 15 H 2.145121 3.437235 3.897851 3.391074 2.153817 16 H 3.558067 2.146888 1.083320 2.377388 2.755147 6 7 8 9 10 6 C 0.000000 7 H 3.869134 0.000000 8 H 3.384225 2.494060 0.000000 9 H 2.755411 3.083621 1.818770 0.000000 10 H 2.147194 4.355221 2.568196 2.535930 0.000000 11 H 2.158519 3.219730 2.275643 2.985618 1.811283 12 H 2.755819 2.275456 3.219318 3.753069 3.687648 13 H 3.407588 2.568043 4.355355 4.332627 4.961106 14 H 2.153800 4.133855 4.815891 3.994440 4.278215 15 H 1.089643 4.815358 4.134172 3.141613 2.483716 16 H 3.331273 1.818762 3.083589 2.486192 4.331675 11 12 13 14 15 11 H 0.000000 12 H 2.079826 0.000000 13 H 3.687678 1.811213 0.000000 14 H 3.830063 3.095611 2.483734 0.000000 15 H 3.095620 3.830181 4.278222 2.445879 0.000000 16 H 3.752965 2.985743 2.536849 3.141600 3.993204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377244 1.410621 0.509768 2 6 0 -1.457440 0.688789 -0.253823 3 6 0 -1.455324 -0.693021 -0.254299 4 6 0 0.381847 -1.409646 0.509815 5 6 0 1.261368 -0.703669 -0.285066 6 6 0 1.259100 0.707499 -0.285174 7 1 0 -1.981973 -1.250309 0.510206 8 1 0 -1.986134 1.243747 0.510987 9 1 0 -1.294724 1.241510 -1.171235 10 1 0 0.261777 2.480861 0.401106 11 1 0 0.062605 1.039925 1.480356 12 1 0 0.065582 -1.039899 1.480230 13 1 0 0.269748 -2.480239 0.401236 14 1 0 1.848481 -1.220118 -1.043973 15 1 0 1.844284 1.225757 -1.044312 16 1 0 -1.290416 -1.244678 -1.171939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993461 3.8663386 2.4558507 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.712888164901 2.665687372510 0.963322404281 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 -2.754162210523 1.301622611619 -0.479655463255 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 -2.750164017508 -1.309619845215 -0.480554972895 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 0.721585930038 -2.663844855504 0.963411221409 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 2.383639904556 -1.329740935150 -0.538696176825 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 2.379354322504 1.336980100714 -0.538900267247 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 -3.745385425402 -2.362742355387 0.964150104327 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 -3.753250036932 2.350340423353 0.965625980437 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 -2.446674479913 2.346114764570 -2.213312894278 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 0.494687334243 4.688147276403 0.757980983229 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 H11 Shell 11 S 6 bf 29 - 29 0.118306636852 1.965173728956 2.797467912146 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 H12 Shell 12 S 6 bf 30 - 30 0.123931686810 -1.965124020385 2.797229806653 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 31 - 31 0.509749345353 -4.686973000586 0.758226647627 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 32 - 32 3.493123444299 -2.305688873154 -1.972822567155 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 33 - 33 3.485191049893 2.316345010593 -1.973463184314 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 34 - 34 -2.438532119020 -2.352099648201 -2.214643261476 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0485246431 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860201990 A.U. after 16 cycles NFock= 15 Conv=0.19D-08 -V/T= 1.0054 ********************************************************************** 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) Virtual (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 -- -1.05766 -0.95265 -0.92619 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50173 -0.46229 -0.46106 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32531 Alpha virt. eigenvalues -- 0.01733 0.03065 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20968 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95265 -0.92619 -0.80596 -0.75185 1 1 C 1S 0.34940 -0.08907 0.47062 0.36862 -0.04148 2 1PX 0.04159 -0.11792 0.05605 -0.05864 -0.16484 3 1PY -0.09838 0.03963 0.01124 0.08483 0.02280 4 1PZ -0.05784 0.03543 -0.05758 0.12108 0.05062 5 2 C 1S 0.27712 0.50621 0.11910 -0.12791 0.40901 6 1PX 0.04605 -0.04464 0.03276 0.05728 -0.03745 7 1PY -0.06278 -0.14401 0.08535 0.08330 0.27833 8 1PZ 0.01254 -0.00516 0.01095 0.06225 -0.00314 9 3 C 1S 0.27708 0.50606 -0.11971 -0.12816 -0.40898 10 1PX 0.04584 -0.04508 -0.03291 0.05750 0.03647 11 1PY 0.06294 0.14397 0.08505 -0.08299 0.27850 12 1PZ 0.01259 -0.00506 -0.01092 0.06220 0.00326 13 4 C 1S 0.34935 -0.08964 -0.47053 0.36867 0.04130 14 1PX 0.04130 -0.11781 -0.05596 -0.05834 0.16476 15 1PY 0.09852 -0.04001 0.01107 -0.08501 0.02332 16 1PZ -0.05784 0.03551 0.05755 0.12106 -0.05071 17 5 C 1S 0.42071 -0.30425 -0.28767 -0.26961 0.18330 18 1PX -0.08930 -0.01568 0.08280 -0.14955 0.01629 19 1PY 0.06836 -0.06936 0.20480 -0.20416 -0.12110 20 1PZ 0.05900 -0.01167 -0.06470 0.17740 0.00867 21 6 C 1S 0.42069 -0.30392 0.28798 -0.26970 -0.18317 22 1PX -0.08909 -0.01600 -0.08343 -0.15019 -0.01575 23 1PY -0.06865 0.06954 0.20444 0.20362 -0.12122 24 1PZ 0.05902 -0.01160 0.06470 0.17737 -0.00878 25 7 H 1S 0.11322 0.21062 -0.07951 -0.01912 -0.28972 26 8 H 1S 0.11323 0.21073 0.07921 -0.01899 0.28969 27 9 H 1S 0.11896 0.19668 0.08200 -0.05936 0.27194 28 10 H 1S 0.12147 -0.01616 0.22683 0.21649 0.00730 29 11 H 1S 0.16158 -0.00768 0.17523 0.23630 0.03383 30 12 H 1S 0.16156 -0.00787 -0.17522 0.23631 -0.03400 31 13 H 1S 0.12144 -0.01643 -0.22680 0.21652 -0.00737 32 14 H 1S 0.13869 -0.12373 -0.13512 -0.18305 0.11920 33 15 H 1S 0.13869 -0.12357 0.13525 -0.18311 -0.11907 34 16 H 1S 0.11895 0.19656 -0.08222 -0.05952 -0.27193 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 1 1 C 1S -0.23981 0.06016 -0.00920 -0.00425 0.02885 2 1PX 0.15001 0.01486 -0.08323 -0.24098 -0.00963 3 1PY -0.11885 0.34632 0.09853 0.04769 0.04836 4 1PZ -0.25303 -0.15532 0.15893 0.30686 0.14789 5 2 C 1S 0.14379 0.01027 -0.00305 -0.02074 0.02210 6 1PX -0.03205 -0.00572 -0.20035 0.10964 0.11659 7 1PY 0.09357 0.09579 0.04420 0.19084 -0.56126 8 1PZ -0.04970 -0.13624 0.42616 -0.22194 -0.02988 9 3 C 1S -0.14379 0.01039 -0.00302 -0.02075 0.02209 10 1PX 0.03163 -0.00545 -0.20023 0.11025 0.11478 11 1PY 0.09373 -0.09578 -0.04514 -0.19034 0.56163 12 1PZ 0.04976 -0.13626 0.42610 -0.22210 -0.02970 13 4 C 1S 0.23982 0.06011 -0.00927 -0.00424 0.02869 14 1PX -0.14973 0.01605 -0.08298 -0.24086 -0.00971 15 1PY -0.11944 -0.34621 -0.09884 -0.04849 -0.04963 16 1PZ 0.25299 -0.15534 0.15877 0.30688 0.14757 17 5 C 1S -0.28059 0.00141 0.02508 -0.01989 -0.01984 18 1PX -0.07072 0.13069 0.20762 0.18610 0.14051 19 1PY 0.16651 -0.29706 0.03833 0.28632 -0.05529 20 1PZ 0.11734 -0.23158 -0.13233 -0.16022 -0.07110 21 6 C 1S 0.28065 0.00136 0.02508 -0.01992 -0.01971 22 1PX 0.07021 0.12968 0.20772 0.18700 0.13992 23 1PY 0.16676 0.29742 -0.03768 -0.28576 0.05571 24 1PZ -0.11750 -0.23161 -0.13227 -0.16017 -0.07059 25 7 H 1S -0.07765 -0.02107 0.28216 -0.07466 -0.25524 26 8 H 1S 0.07767 -0.02119 0.28216 -0.07468 -0.25512 27 9 H 1S 0.12471 0.11912 -0.24209 0.19866 -0.17018 28 10 H 1S -0.18740 0.26320 0.05769 0.03523 0.03343 29 11 H 1S -0.24389 -0.14806 0.10469 0.23687 0.10546 30 12 H 1S 0.24388 -0.14809 0.10458 0.23691 0.10495 31 13 H 1S 0.18750 0.26312 0.05772 0.03527 0.03431 32 14 H 1S -0.25958 0.24391 0.13834 0.04731 0.10247 33 15 H 1S 0.25970 0.24387 0.13828 0.04725 0.10209 34 16 H 1S -0.12475 0.11915 -0.24207 0.19869 -0.17003 11 12 13 14 15 O O O O O Eigenvalues -- -0.50173 -0.46229 -0.46106 -0.44023 -0.42925 1 1 C 1S -0.05075 -0.00713 0.05263 0.00570 0.01050 2 1PX -0.08841 0.31289 0.11431 0.07365 0.10592 3 1PY 0.48457 -0.04579 0.01179 0.33011 0.05712 4 1PZ -0.11727 0.22675 -0.29440 -0.03711 -0.23684 5 2 C 1S -0.02235 0.01001 0.00111 0.00354 0.00032 6 1PX 0.00043 -0.30358 0.11863 -0.16830 -0.15852 7 1PY -0.00423 0.03373 0.00208 -0.10898 0.00065 8 1PZ -0.04541 -0.18918 -0.27019 -0.04918 0.37576 9 3 C 1S 0.02239 0.01007 -0.00107 0.00362 -0.00033 10 1PX -0.00009 -0.30291 -0.11984 -0.16843 0.15866 11 1PY -0.00283 -0.03458 0.00157 0.10846 0.00130 12 1PZ 0.04545 -0.19011 0.26955 -0.04946 -0.37565 13 4 C 1S 0.05081 -0.00690 -0.05266 0.00578 -0.01050 14 1PX 0.08670 0.31295 -0.11329 0.07474 -0.10615 15 1PY 0.48481 0.04689 0.01129 -0.32973 0.05683 16 1PZ 0.11770 0.22580 0.29507 -0.03737 0.23676 17 5 C 1S 0.06361 0.02295 0.06563 0.04694 0.02027 18 1PX -0.14267 0.28445 0.25170 0.04160 0.14716 19 1PY 0.00378 -0.18428 -0.02511 0.38722 0.00555 20 1PZ 0.20125 0.27652 -0.20600 0.19844 -0.13761 21 6 C 1S -0.06368 0.02321 -0.06551 0.04699 -0.02028 22 1PX 0.14302 0.28472 -0.25054 0.04318 -0.14720 23 1PY 0.00438 0.18536 -0.02570 -0.38704 0.00522 24 1PZ -0.20152 0.27581 0.20723 0.19833 0.13758 25 7 H 1S 0.03463 0.02461 0.20552 -0.00902 -0.28232 26 8 H 1S -0.03526 0.02539 -0.20544 -0.00873 0.28238 27 9 H 1S 0.02419 0.09141 0.19994 -0.03145 -0.27940 28 10 H 1S 0.34734 -0.08498 0.05382 0.26971 0.06257 29 11 H 1S -0.18649 0.09162 -0.20042 -0.15838 -0.18457 30 12 H 1S 0.18683 0.09095 0.20055 -0.15853 0.18455 31 13 H 1S -0.34730 -0.08487 -0.05385 0.26966 -0.06259 32 14 H 1S -0.12686 0.05402 0.27252 -0.22259 0.16195 33 15 H 1S 0.12717 0.05490 -0.27256 -0.22234 -0.16189 34 16 H 1S -0.02469 0.09202 -0.19973 -0.03120 0.27941 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32531 0.01733 0.03065 0.09826 1 1 C 1S 0.05681 -0.04543 -0.08129 -0.01842 -0.04933 2 1PX -0.46701 0.04274 0.47959 -0.02898 0.34797 3 1PY -0.16014 0.04089 0.14544 0.00675 0.09884 4 1PZ -0.26500 -0.03818 0.28359 -0.02078 0.17997 5 2 C 1S -0.02429 0.07559 0.04523 0.07030 0.05856 6 1PX 0.22586 0.47336 0.21284 0.48740 0.34852 7 1PY -0.02070 0.10105 0.04230 0.07113 0.05688 8 1PZ 0.11210 0.18399 0.09038 0.19725 0.14658 9 3 C 1S 0.02679 0.07463 0.04553 -0.06995 -0.05842 10 1PX -0.21016 0.48092 0.21559 -0.48666 -0.34848 11 1PY -0.02467 -0.09889 -0.04202 0.06945 0.05579 12 1PZ -0.10600 0.18760 0.09149 -0.19684 -0.14652 13 4 C 1S -0.05824 -0.04347 -0.08133 0.01803 0.04921 14 1PX 0.46881 0.02752 0.48000 0.03137 -0.34797 15 1PY -0.15993 -0.03554 -0.14393 0.00614 0.09760 16 1PZ 0.26379 -0.04689 0.28370 0.02221 -0.17990 17 5 C 1S -0.00037 0.00635 -0.00421 -0.01676 0.05366 18 1PX 0.21222 0.33837 -0.22813 -0.34426 0.30358 19 1PY -0.03523 -0.02068 0.04692 0.00881 -0.00235 20 1PZ 0.25899 0.29248 -0.20838 -0.29313 0.29850 21 6 C 1S 0.00058 0.00639 -0.00429 0.01679 -0.05369 22 1PX -0.20078 0.34529 -0.22951 0.34317 -0.30369 23 1PY -0.03528 0.02303 -0.04775 0.00977 -0.00342 24 1PZ -0.24908 0.30085 -0.20958 0.29205 -0.29850 25 7 H 1S 0.05236 0.00923 0.04846 0.04315 -0.00078 26 8 H 1S -0.05201 0.01090 0.04866 -0.04296 0.00081 27 9 H 1S -0.07535 0.02474 0.04287 -0.03119 -0.00193 28 10 H 1S -0.04116 0.00934 0.00710 -0.00188 -0.02129 29 11 H 1S 0.00495 -0.09716 0.01218 -0.07275 0.01730 30 12 H 1S -0.00822 -0.09692 0.01182 0.07278 -0.01732 31 13 H 1S 0.04147 0.00804 0.00707 0.00185 0.02129 32 14 H 1S -0.05383 -0.00578 -0.03357 0.01087 -0.00100 33 15 H 1S 0.05360 -0.00750 -0.03352 -0.01110 0.00102 34 16 H 1S 0.07605 0.02225 0.04265 0.03133 0.00194 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19365 0.20968 0.21010 0.21629 1 1 C 1S -0.03970 -0.14402 0.02930 -0.01840 0.14605 2 1PX -0.13062 -0.22034 0.00112 -0.00920 0.11057 3 1PY 0.22576 0.08871 0.00180 0.03988 -0.40383 4 1PZ 0.02734 0.31203 0.00555 -0.01829 0.07919 5 2 C 1S -0.01086 0.00310 -0.20512 -0.02607 0.01617 6 1PX -0.00028 0.01142 -0.07012 0.17186 0.00036 7 1PY 0.02361 0.00191 0.62758 -0.01719 0.01636 8 1PZ -0.00048 -0.00453 -0.02354 -0.39953 -0.04762 9 3 C 1S 0.01089 0.00309 0.20557 -0.02374 0.01628 10 1PX 0.00021 0.01144 0.06605 0.17262 0.00053 11 1PY 0.02359 -0.00181 0.62742 0.02541 -0.01608 12 1PZ 0.00049 -0.00454 0.02868 -0.39905 -0.04758 13 4 C 1S 0.03945 -0.14402 -0.02904 -0.01885 0.14508 14 1PX 0.12950 -0.22021 -0.00103 -0.00913 0.10814 15 1PY 0.22596 -0.08975 0.00207 -0.03986 0.40400 16 1PZ -0.02684 0.31193 -0.00538 -0.01826 0.08075 17 5 C 1S 0.14354 0.07207 -0.00636 0.02404 -0.24120 18 1PX 0.05604 -0.29663 0.00667 -0.00112 0.07141 19 1PY 0.56928 -0.06322 -0.03696 -0.01743 0.15083 20 1PZ -0.04725 0.29517 0.00632 0.00461 -0.06927 21 6 C 1S -0.14335 0.07243 0.00618 0.02401 -0.24279 22 1PX -0.05838 -0.29673 -0.00652 -0.00117 0.07316 23 1PY 0.56925 0.06142 -0.03713 0.01696 -0.15058 24 1PZ 0.04763 0.29517 -0.00640 0.00450 -0.07015 25 7 H 1S 0.00907 0.00540 0.16276 0.41334 0.02786 26 8 H 1S -0.00910 0.00535 -0.16780 0.41144 0.02784 27 9 H 1S -0.00330 -0.00747 -0.16448 -0.36683 -0.06330 28 10 H 1S -0.24684 0.04575 -0.02653 -0.02835 0.29768 29 11 H 1S 0.07504 -0.20599 -0.01966 0.03846 -0.28579 30 12 H 1S -0.07531 -0.20582 0.01929 0.03865 -0.28675 31 13 H 1S 0.24687 0.04532 0.02663 -0.02796 0.29837 32 14 H 1S 0.11090 0.31056 -0.01441 -0.02084 0.16613 33 15 H 1S -0.11049 0.31064 0.01452 -0.02064 0.16616 34 16 H 1S 0.00327 -0.00746 0.16866 -0.36470 -0.06322 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.21314 -0.16677 0.39972 -0.00835 0.18645 2 1PX 0.23173 0.01932 -0.04609 -0.01075 -0.05146 3 1PY -0.03742 0.11599 0.14303 -0.01559 0.36957 4 1PZ -0.34145 -0.15162 0.14473 -0.01113 -0.00781 5 2 C 1S 0.00715 -0.08898 0.09923 -0.47070 0.02646 6 1PX -0.01925 0.03850 -0.02263 0.13207 0.00508 7 1PY -0.00779 0.02369 0.06773 0.03112 -0.04029 8 1PZ -0.00258 -0.01449 -0.01963 -0.06230 -0.02912 9 3 C 1S -0.00727 0.08894 0.09912 0.47072 -0.02664 10 1PX 0.01921 -0.03852 -0.02239 -0.13201 -0.00495 11 1PY -0.00763 0.02357 -0.06804 0.03061 -0.04020 12 1PZ 0.00293 0.01453 -0.01949 0.06231 0.02916 13 4 C 1S -0.21389 0.16646 0.39952 0.00841 -0.18684 14 1PX -0.23220 -0.01967 -0.04571 0.01074 0.05040 15 1PY -0.04007 0.11587 -0.14266 -0.01560 0.36992 16 1PZ 0.34108 0.15129 0.14481 0.01119 0.00756 17 5 C 1S 0.35308 -0.34001 -0.00638 0.07388 -0.15136 18 1PX -0.24871 -0.13179 0.05820 0.04249 0.07910 19 1PY -0.03182 -0.05548 0.03302 -0.00453 -0.28424 20 1PZ 0.17404 0.15583 -0.08044 -0.07031 -0.10159 21 6 C 1S -0.35199 0.33992 -0.00595 -0.07386 0.15118 22 1PX 0.24837 0.13185 0.05838 -0.04247 -0.07826 23 1PY -0.03034 -0.05514 -0.03320 -0.00465 -0.28459 24 1PZ -0.17359 -0.15573 -0.08058 0.07033 0.10178 25 7 H 1S 0.00304 -0.07171 -0.07831 -0.40779 -0.02336 26 8 H 1S -0.00325 0.07175 -0.07815 0.40781 0.02347 27 9 H 1S -0.00420 0.03604 -0.10350 0.25303 -0.01859 28 10 H 1S -0.14923 -0.00162 -0.38487 0.00033 -0.43406 29 11 H 1S 0.20180 0.31455 -0.32097 -0.00312 -0.02458 30 12 H 1S -0.20049 -0.31408 -0.32109 0.00305 0.02495 31 13 H 1S 0.14786 0.00174 -0.38433 -0.00041 0.43449 32 14 H 1S -0.04885 0.39983 -0.05171 -0.11418 -0.11026 33 15 H 1S 0.04828 -0.39966 -0.05201 0.11418 0.11055 34 16 H 1S 0.00465 -0.03600 -0.10342 -0.25308 0.01882 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S 0.09236 -0.00059 0.10178 0.31152 2 1PX 0.12626 -0.00491 -0.04617 -0.02329 3 1PY 0.14338 0.02432 -0.01150 -0.08969 4 1PZ -0.22854 -0.01018 0.05699 0.17362 5 2 C 1S -0.04506 -0.10954 -0.35870 -0.06463 6 1PX 0.00386 -0.16375 0.05365 -0.01039 7 1PY -0.03317 0.00347 -0.27277 -0.01612 8 1PZ 0.00739 0.45133 0.04504 -0.00109 9 3 C 1S -0.04507 0.10572 -0.35973 0.06486 10 1PX 0.00369 0.16440 0.05089 0.01042 11 1PY 0.03322 0.00719 0.27309 -0.01627 12 1PZ 0.00753 -0.45092 0.04997 0.00105 13 4 C 1S 0.09228 0.00182 0.10161 -0.31178 14 1PX 0.12684 0.00437 -0.04623 0.02366 15 1PY -0.14323 0.02439 0.01102 -0.08961 16 1PZ -0.22874 0.01071 0.05675 -0.17359 17 5 C 1S -0.29810 -0.01257 0.01759 -0.06266 18 1PX -0.06859 0.01057 0.03843 -0.19807 19 1PY 0.24346 -0.02371 -0.01474 0.05177 20 1PZ 0.12827 -0.01417 -0.02846 0.26123 21 6 C 1S -0.29825 0.01265 0.01756 0.06285 22 1PX -0.06771 -0.01008 0.03864 0.19784 23 1PY -0.24340 -0.02368 0.01520 0.05252 24 1PZ 0.12829 0.01387 -0.02882 -0.26129 25 7 H 1S 0.04079 0.27287 0.33001 -0.05598 26 8 H 1S 0.04087 -0.26923 0.33286 0.05576 27 9 H 1S 0.04553 0.42825 0.37195 0.05661 28 10 H 1S -0.19906 -0.02474 -0.06156 -0.10409 29 11 H 1S 0.17180 0.01530 -0.12848 -0.38432 30 12 H 1S 0.17219 -0.01669 -0.12810 0.38449 31 13 H 1S -0.19923 0.02392 -0.06179 0.10429 32 14 H 1S 0.39647 -0.01119 -0.05113 0.28366 33 15 H 1S 0.39648 0.01076 -0.05153 -0.28386 34 16 H 1S 0.04566 -0.42440 0.37650 -0.05683 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX -0.03121 0.98510 3 1PY 0.03044 0.00273 1.08813 4 1PZ 0.03545 -0.02430 -0.04797 1.07114 5 2 C 1S 0.01379 -0.10910 -0.04849 -0.06677 1.11900 6 1PX 0.13464 -0.39965 -0.14977 -0.22199 -0.01120 7 1PY 0.01967 -0.08644 -0.01770 -0.05026 0.05836 8 1PZ 0.04812 -0.17388 -0.05829 -0.09430 -0.00605 9 3 C 1S -0.00427 -0.00869 0.00407 -0.01254 0.30555 10 1PX -0.03245 0.00858 0.00735 -0.01821 0.07325 11 1PY 0.00087 0.02250 0.01024 0.01453 0.49439 12 1PZ -0.01398 0.00301 0.00281 -0.00981 0.03050 13 4 C 1S -0.03377 0.04133 0.02953 0.01847 -0.00428 14 1PX 0.04145 -0.22928 -0.07266 -0.12795 -0.00868 15 1PY -0.02941 0.07182 0.02695 0.04434 -0.00410 16 1PZ 0.01851 -0.12790 -0.04478 -0.11511 -0.01256 17 5 C 1S -0.00277 -0.00244 0.01310 -0.00890 -0.00625 18 1PX -0.00709 0.00221 0.01874 -0.01477 0.03937 19 1PY -0.00749 -0.02568 0.01550 0.00067 -0.00573 20 1PZ -0.01581 -0.02078 0.00109 -0.01488 0.02952 21 6 C 1S 0.29849 0.33446 -0.25547 -0.27040 -0.00181 22 1PX -0.36450 0.19516 0.34447 0.51683 0.02102 23 1PY 0.23818 0.30704 -0.06538 -0.17993 0.00433 24 1PZ 0.25175 0.62776 -0.12669 0.07663 0.02367 25 7 H 1S 0.00898 -0.03439 -0.01424 -0.02080 -0.00972 26 8 H 1S -0.00045 -0.02487 -0.00043 -0.01251 0.55473 27 9 H 1S 0.00667 -0.01389 -0.00274 -0.01081 0.55443 28 10 H 1S 0.55287 -0.07414 0.80663 -0.10548 -0.00498 29 11 H 1S 0.55215 -0.24603 -0.30702 0.70776 0.00532 30 12 H 1S 0.00452 -0.00083 -0.01641 0.00243 -0.00852 31 13 H 1S 0.01343 -0.01320 -0.00998 -0.00217 0.00903 32 14 H 1S 0.03981 0.05914 -0.02657 -0.02003 0.00346 33 15 H 1S -0.01270 -0.01422 0.00700 0.02011 0.00422 34 16 H 1S 0.00882 -0.03337 -0.01346 -0.01840 -0.00745 6 7 8 9 10 6 1PX 1.02289 7 1PY -0.00966 1.02272 8 1PZ -0.03899 -0.00825 1.11573 9 3 C 1S 0.07465 -0.49423 0.03010 1.11902 10 1PX 0.66138 0.05378 0.22473 -0.01107 1.02282 11 1PY -0.04978 -0.64644 -0.02001 -0.05838 0.00967 12 1PZ 0.22467 0.02016 0.19354 -0.00611 -0.03906 13 4 C 1S -0.03243 -0.00096 -0.01398 0.01372 0.13456 14 1PX 0.00872 -0.02250 0.00306 -0.10903 -0.40026 15 1PY -0.00739 0.01013 -0.00282 0.04807 0.14849 16 1PZ -0.01813 -0.01458 -0.00978 -0.06670 -0.22221 17 5 C 1S -0.01331 -0.00015 -0.00549 -0.00182 -0.00221 18 1PX 0.21610 0.02965 0.08630 0.02101 -0.00767 19 1PY -0.02282 -0.00576 -0.01095 -0.00425 -0.00051 20 1PZ 0.17248 0.02489 0.06742 0.02366 -0.01320 21 6 C 1S -0.00222 -0.00069 0.00571 -0.00625 -0.01328 22 1PX -0.00771 0.02387 0.00271 0.03933 0.21633 23 1PY 0.00046 0.00602 0.00785 0.00586 0.02361 24 1PZ -0.01326 0.02093 0.00323 0.02949 0.17269 25 7 H 1S -0.01901 0.01500 -0.01895 0.55476 -0.38329 26 8 H 1S -0.38468 0.39777 0.59519 -0.00971 -0.01902 27 9 H 1S 0.14364 0.39691 -0.69505 -0.00745 -0.01684 28 10 H 1S -0.00256 0.00106 -0.00024 0.00904 -0.00549 29 11 H 1S 0.02223 -0.00132 0.01235 -0.00851 -0.05387 30 12 H 1S -0.05379 -0.00742 -0.01923 0.00532 0.02224 31 13 H 1S -0.00540 -0.01367 -0.00214 -0.00498 -0.00257 32 14 H 1S 0.00330 0.00007 0.00161 0.00421 0.02531 33 15 H 1S 0.02531 0.00146 0.00861 0.00346 0.00329 34 16 H 1S -0.01683 0.01200 0.00266 0.55444 0.14518 11 12 13 14 15 11 1PY 1.02277 12 1PZ 0.00807 1.11570 13 4 C 1S -0.01922 0.04807 1.12397 14 1PX 0.08522 -0.17404 -0.03112 0.98526 15 1PY -0.01698 0.05775 -0.03054 -0.00310 1.08814 16 1PZ 0.04960 -0.09439 0.03545 -0.02443 0.04789 17 5 C 1S 0.00068 0.00572 0.29854 0.33360 0.25658 18 1PX -0.02389 0.00273 -0.36368 0.19726 -0.34358 19 1PY 0.00595 -0.00784 -0.23939 -0.30610 -0.06748 20 1PZ -0.02097 0.00324 0.25181 0.62744 0.12873 21 6 C 1S 0.00010 -0.00548 -0.00277 -0.00239 -0.01312 22 1PX -0.02900 0.08636 -0.00710 0.00218 -0.01879 23 1PY -0.00580 0.01125 0.00748 0.02562 0.01554 24 1PZ -0.02438 0.06748 -0.01580 -0.02081 -0.00117 25 7 H 1S -0.39944 0.59494 -0.00043 -0.02491 0.00035 26 8 H 1S -0.01502 -0.01898 0.00897 -0.03442 0.01412 27 9 H 1S -0.01204 0.00262 0.00883 -0.03347 0.01337 28 10 H 1S 0.01367 -0.00215 0.01344 -0.01324 0.00994 29 11 H 1S 0.00726 -0.01927 0.00452 -0.00089 0.01642 30 12 H 1S 0.00139 0.01236 0.55215 -0.24732 0.30629 31 13 H 1S -0.00106 -0.00026 0.55288 -0.07156 -0.80685 32 14 H 1S -0.00139 0.00861 -0.01270 -0.01419 -0.00704 33 15 H 1S -0.00006 0.00160 0.03981 0.05907 0.02676 34 16 H 1S -0.39603 -0.69523 0.00667 -0.01388 0.00269 16 17 18 19 20 16 1PZ 1.07116 17 5 C 1S -0.27040 1.10058 18 1PX 0.51633 0.05282 1.00961 19 1PY 0.18160 -0.02890 -0.02690 0.99299 20 1PZ 0.07684 -0.03462 -0.00529 0.02304 1.05065 21 6 C 1S -0.00890 0.28488 0.01582 0.48758 0.03085 22 1PX -0.01478 0.01737 0.36991 0.01527 0.24260 23 1PY -0.00073 -0.48753 -0.01191 -0.64807 -0.01602 24 1PZ -0.01491 0.03088 0.24250 0.01695 0.31156 25 7 H 1S -0.01254 0.00801 0.03162 -0.00789 0.03352 26 8 H 1S -0.02080 0.00204 -0.00867 0.00210 -0.00721 27 9 H 1S -0.01844 0.00161 -0.00247 -0.00099 -0.00104 28 10 H 1S -0.00218 0.04892 0.00296 0.06705 0.00969 29 11 H 1S 0.00242 -0.01653 -0.03881 -0.01715 -0.03441 30 12 H 1S 0.70763 0.00167 0.02991 0.00612 0.00068 31 13 H 1S -0.10545 -0.01343 0.01603 0.00255 -0.00268 32 14 H 1S 0.02012 0.56722 0.42619 -0.37945 -0.56402 33 15 H 1S -0.02000 -0.01954 -0.00764 -0.01997 -0.01001 34 16 H 1S -0.01079 0.00072 0.02820 -0.00424 0.02075 21 22 23 24 25 21 6 C 1S 1.10059 22 1PX 0.05275 1.00951 23 1PY 0.02909 0.02696 0.99318 24 1PZ -0.03461 -0.00514 -0.02304 1.05072 25 7 H 1S 0.00204 -0.00865 -0.00213 -0.00719 0.86255 26 8 H 1S 0.00803 0.03159 0.00801 0.03354 -0.02605 27 9 H 1S 0.00072 0.02827 0.00434 0.02081 0.07690 28 10 H 1S -0.01343 0.01605 -0.00249 -0.00266 -0.00197 29 11 H 1S 0.00167 0.02994 -0.00602 0.00069 0.00585 30 12 H 1S -0.01654 -0.03887 0.01702 -0.03441 0.00609 31 13 H 1S 0.04892 0.00320 -0.06705 0.00972 0.00682 32 14 H 1S -0.01954 -0.00768 0.01995 -0.00999 0.00015 33 15 H 1S 0.56725 0.42481 0.38076 -0.56414 0.00247 34 16 H 1S 0.00161 -0.00247 0.00098 -0.00104 -0.01059 26 27 28 29 30 26 8 H 1S 0.86255 27 9 H 1S -0.01059 0.85614 28 10 H 1S 0.00680 0.00619 0.86535 29 11 H 1S 0.00607 0.00106 -0.00635 0.85080 30 12 H 1S 0.00586 0.00253 0.00060 0.04889 0.85079 31 13 H 1S -0.00197 -0.00233 0.00219 0.00060 -0.00633 32 14 H 1S 0.00247 0.00308 -0.01274 0.00759 0.07758 33 15 H 1S 0.00014 0.00670 -0.01990 0.07756 0.00759 34 16 H 1S 0.07691 -0.02617 -0.00232 0.00253 0.00106 31 32 33 34 31 13 H 1S 0.86533 32 14 H 1S -0.01991 0.86250 33 15 H 1S -0.01274 -0.01509 0.86249 34 16 H 1S 0.00619 0.00670 0.00308 0.85615 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98510 3 1PY 0.00000 0.00000 1.08813 4 1PZ 0.00000 0.00000 0.00000 1.07114 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11900 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.02289 7 1PY 0.00000 1.02272 8 1PZ 0.00000 0.00000 1.11573 9 3 C 1S 0.00000 0.00000 0.00000 1.11902 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02282 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02277 12 1PZ 0.00000 1.11570 13 4 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98526 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08814 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07116 17 5 C 1S 0.00000 1.10058 18 1PX 0.00000 0.00000 1.00961 19 1PY 0.00000 0.00000 0.00000 0.99299 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05065 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10059 22 1PX 0.00000 1.00951 23 1PY 0.00000 0.00000 0.99318 24 1PZ 0.00000 0.00000 0.00000 1.05072 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86255 27 9 H 1S 0.00000 0.85614 28 10 H 1S 0.00000 0.00000 0.86535 29 11 H 1S 0.00000 0.00000 0.00000 0.85080 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85079 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86533 32 14 H 1S 0.00000 0.86250 33 15 H 1S 0.00000 0.00000 0.86249 34 16 H 1S 0.00000 0.00000 0.00000 0.85615 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98510 3 1PY 1.08813 4 1PZ 1.07114 5 2 C 1S 1.11900 6 1PX 1.02289 7 1PY 1.02272 8 1PZ 1.11573 9 3 C 1S 1.11902 10 1PX 1.02282 11 1PY 1.02277 12 1PZ 1.11570 13 4 C 1S 1.12397 14 1PX 0.98526 15 1PY 1.08814 16 1PZ 1.07116 17 5 C 1S 1.10058 18 1PX 1.00961 19 1PY 0.99299 20 1PZ 1.05065 21 6 C 1S 1.10059 22 1PX 1.00951 23 1PY 0.99318 24 1PZ 1.05072 25 7 H 1S 0.86255 26 8 H 1S 0.86255 27 9 H 1S 0.85614 28 10 H 1S 0.86535 29 11 H 1S 0.85080 30 12 H 1S 0.85079 31 13 H 1S 0.86533 32 14 H 1S 0.86250 33 15 H 1S 0.86249 34 16 H 1S 0.85615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268349 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280338 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280303 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268533 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153825 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154003 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.862549 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862553 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856141 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865349 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850801 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850789 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865332 0.000000 0.000000 0.000000 14 H 0.000000 0.862503 0.000000 0.000000 15 H 0.000000 0.000000 0.862485 0.000000 16 H 0.000000 0.000000 0.000000 0.856146 Mulliken charges: 1 1 C -0.268349 2 C -0.280338 3 C -0.280303 4 C -0.268533 5 C -0.153825 6 C -0.154003 7 H 0.137451 8 H 0.137447 9 H 0.143859 10 H 0.134651 11 H 0.149199 12 H 0.149211 13 H 0.134668 14 H 0.137497 15 H 0.137515 16 H 0.143854 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015500 2 C 0.000968 3 C 0.001002 4 C 0.015346 5 C -0.016329 6 C -0.016488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5319 Y= -0.0006 Z= 0.1478 Tot= 0.5521 N-N= 1.440485246431D+02 E-N=-2.461471695381D+02 KE=-2.102704595980D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057661 -1.075214 2 O -0.952649 -0.971414 3 O -0.926192 -0.941245 4 O -0.805957 -0.818328 5 O -0.751847 -0.777570 6 O -0.656495 -0.680209 7 O -0.619262 -0.613092 8 O -0.588261 -0.586495 9 O -0.530465 -0.499588 10 O -0.512345 -0.489805 11 O -0.501731 -0.505132 12 O -0.462286 -0.453820 13 O -0.461058 -0.480602 14 O -0.440227 -0.447711 15 O -0.429255 -0.457705 16 O -0.327554 -0.360867 17 O -0.325313 -0.354724 18 V 0.017331 -0.260062 19 V 0.030651 -0.254569 20 V 0.098263 -0.218326 21 V 0.184941 -0.168035 22 V 0.193655 -0.188111 23 V 0.209683 -0.151700 24 V 0.210100 -0.237059 25 V 0.216288 -0.211623 26 V 0.218218 -0.178938 27 V 0.224920 -0.243672 28 V 0.229008 -0.244544 29 V 0.234951 -0.245872 30 V 0.238251 -0.189029 31 V 0.239726 -0.207097 32 V 0.244453 -0.201749 33 V 0.244614 -0.228607 34 V 0.249281 -0.209642 Total kinetic energy from orbitals=-2.102704595980D+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 0.000010776 0.000018884 -0.000039620 2 6 -0.000025222 0.000006734 -0.000001337 3 6 -0.000060324 0.000008951 0.000018389 4 6 0.000043441 -0.000015694 -0.000013347 5 6 -0.000015334 -0.000088446 -0.000002219 6 6 0.000036083 0.000086494 0.000025426 7 1 0.000016070 -0.000007267 0.000000679 8 1 0.000000902 -0.000003176 0.000006209 9 1 0.000008326 -0.000002839 -0.000003862 10 1 -0.000005158 -0.000001378 0.000001635 11 1 -0.000004883 -0.000006825 0.000007493 12 1 -0.000007887 0.000003948 0.000006346 13 1 -0.000007773 0.000000457 -0.000006947 14 1 0.000003123 -0.000001651 -0.000000158 15 1 -0.000004154 -0.000000765 0.000006886 16 1 0.000012014 0.000002573 -0.000005574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088446 RMS 0.000024016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086951 RMS 0.000011644 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00923 0.01461 0.02167 0.02294 0.02476 Eigenvalues --- 0.03985 0.04518 0.04745 0.05045 0.05306 Eigenvalues --- 0.05372 0.06260 0.06892 0.07034 0.07580 Eigenvalues --- 0.07952 0.08080 0.08448 0.08709 0.08852 Eigenvalues --- 0.09012 0.10098 0.11223 0.15683 0.15818 Eigenvalues --- 0.19778 0.20032 0.20973 0.34852 0.34854 Eigenvalues --- 0.35330 0.35331 0.35594 0.35596 0.35660 Eigenvalues --- 0.35661 0.35763 0.35765 0.40875 0.45183 Eigenvalues --- 0.46872 0.49023 RFO step: Lambda=-7.26377540D-08 EMin= 9.22860949D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013465 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99541 -0.00003 0.00000 -0.00034 -0.00034 3.99507 R2 2.60754 -0.00003 0.00000 -0.00007 -0.00007 2.60747 R3 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R4 2.05142 0.00000 0.00000 0.00001 0.00001 2.05143 R5 2.61125 -0.00001 0.00000 -0.00001 -0.00001 2.61124 R6 2.04617 0.00001 0.00000 0.00002 0.00002 2.04619 R7 2.04721 0.00000 0.00000 0.00001 0.00001 2.04722 R8 3.99650 -0.00003 0.00000 -0.00039 -0.00039 3.99611 R9 2.04614 0.00000 0.00000 0.00001 0.00001 2.04616 R10 2.04718 0.00000 0.00000 0.00001 0.00001 2.04719 R11 2.60741 0.00000 0.00000 0.00000 0.00000 2.60741 R12 2.05141 0.00000 0.00000 0.00001 0.00001 2.05142 R13 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R14 2.66672 -0.00009 0.00000 -0.00021 -0.00021 2.66651 R15 2.05916 0.00000 0.00000 -0.00001 -0.00001 2.05915 R16 2.05913 0.00000 0.00000 -0.00001 -0.00001 2.05912 A1 1.74421 0.00000 0.00000 0.00001 0.00001 1.74422 A2 1.78118 0.00000 0.00000 0.00008 0.00008 1.78126 A3 1.52559 0.00001 0.00000 0.00004 0.00004 1.52564 A4 2.11111 0.00000 0.00000 -0.00003 -0.00003 2.11108 A5 2.12506 0.00000 0.00000 0.00002 0.00002 2.12508 A6 1.97867 0.00000 0.00000 -0.00004 -0.00004 1.97863 A7 1.91793 -0.00001 0.00000 0.00003 0.00003 1.91796 A8 1.56442 0.00000 0.00000 -0.00006 -0.00006 1.56436 A9 1.57212 0.00001 0.00000 0.00009 0.00009 1.57220 A10 2.11007 0.00000 0.00000 -0.00004 -0.00004 2.11004 A11 2.10561 0.00000 0.00000 0.00003 0.00003 2.10564 A12 1.99325 0.00000 0.00000 -0.00002 -0.00002 1.99323 A13 1.91777 0.00000 0.00000 0.00008 0.00008 1.91785 A14 2.11029 0.00000 0.00000 -0.00010 -0.00010 2.11018 A15 2.10569 0.00000 0.00000 0.00001 0.00001 2.10570 A16 1.56381 0.00001 0.00000 0.00011 0.00011 1.56392 A17 1.57206 0.00001 0.00000 0.00007 0.00007 1.57213 A18 1.99328 0.00000 0.00000 -0.00001 -0.00001 1.99327 A19 1.74387 0.00000 0.00000 0.00004 0.00004 1.74391 A20 1.52526 0.00001 0.00000 0.00008 0.00008 1.52534 A21 1.78139 0.00000 0.00000 0.00004 0.00004 1.78143 A22 2.12518 -0.00001 0.00000 0.00001 0.00001 2.12520 A23 2.11127 0.00000 0.00000 -0.00009 -0.00009 2.11118 A24 1.97857 0.00000 0.00000 0.00002 0.00002 1.97859 A25 2.10677 0.00000 0.00000 0.00004 0.00004 2.10681 A26 2.09691 0.00000 0.00000 -0.00002 -0.00002 2.09688 A27 2.06549 0.00000 0.00000 -0.00004 -0.00004 2.06546 A28 2.10662 0.00002 0.00000 0.00013 0.00013 2.10674 A29 2.09697 -0.00001 0.00000 -0.00007 -0.00007 2.09690 A30 2.06555 -0.00001 0.00000 -0.00005 -0.00005 2.06549 D1 0.90869 -0.00001 0.00000 -0.00007 -0.00007 0.90862 D2 3.05443 0.00000 0.00000 -0.00013 -0.00013 3.05431 D3 -1.23551 0.00000 0.00000 -0.00014 -0.00014 -1.23565 D4 3.08772 0.00000 0.00000 -0.00007 -0.00007 3.08765 D5 -1.04972 0.00000 0.00000 -0.00013 -0.00013 -1.04984 D6 0.94353 0.00000 0.00000 -0.00014 -0.00014 0.94339 D7 -1.21713 0.00000 0.00000 -0.00009 -0.00009 -1.21722 D8 0.92862 0.00000 0.00000 -0.00015 -0.00015 0.92847 D9 2.92187 0.00000 0.00000 -0.00017 -0.00017 2.92170 D10 -1.04091 0.00000 0.00000 0.00014 0.00014 -1.04077 D11 1.91838 0.00000 0.00000 0.00016 0.00016 1.91854 D12 -2.97176 -0.00001 0.00000 0.00005 0.00005 -2.97171 D13 -0.01247 0.00000 0.00000 0.00007 0.00007 -0.01239 D14 0.58439 0.00000 0.00000 0.00020 0.00020 0.58459 D15 -2.73951 0.00001 0.00000 0.00022 0.00022 -2.73928 D16 0.00042 0.00000 0.00000 -0.00010 -0.00010 0.00032 D17 1.78059 0.00001 0.00000 0.00005 0.00005 1.78064 D18 -1.78790 -0.00001 0.00000 -0.00024 -0.00024 -1.78815 D19 -1.78053 0.00000 0.00000 -0.00002 -0.00002 -1.78055 D20 -0.00035 0.00001 0.00000 0.00012 0.00012 -0.00023 D21 2.71434 0.00000 0.00000 -0.00017 -0.00017 2.71417 D22 1.78888 0.00000 0.00000 0.00005 0.00005 1.78893 D23 -2.71413 0.00001 0.00000 0.00019 0.00019 -2.71394 D24 0.00056 0.00000 0.00000 -0.00010 -0.00010 0.00046 D25 -0.90932 0.00001 0.00000 0.00021 0.00021 -0.90911 D26 1.21654 0.00000 0.00000 0.00024 0.00024 1.21678 D27 -3.08846 0.00001 0.00000 0.00028 0.00028 -3.08818 D28 -3.05500 0.00001 0.00000 0.00025 0.00025 -3.05474 D29 -0.92914 0.00000 0.00000 0.00028 0.00028 -0.92886 D30 1.04904 0.00001 0.00000 0.00032 0.00032 1.04936 D31 1.23491 0.00000 0.00000 0.00027 0.00027 1.23517 D32 -2.92242 0.00000 0.00000 0.00030 0.00030 -2.92212 D33 -0.94424 0.00001 0.00000 0.00034 0.00034 -0.94390 D34 1.04070 0.00000 0.00000 -0.00012 -0.00012 1.04057 D35 -1.91885 0.00000 0.00000 0.00000 0.00000 -1.91886 D36 -0.58402 -0.00001 0.00000 -0.00025 -0.00025 -0.58427 D37 2.73961 -0.00001 0.00000 -0.00013 -0.00013 2.73949 D38 2.97162 0.00000 0.00000 -0.00009 -0.00009 2.97153 D39 0.01207 0.00000 0.00000 0.00003 0.00003 0.01210 D40 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D41 -2.96244 0.00000 0.00000 -0.00006 -0.00006 -2.96250 D42 2.96282 0.00000 0.00000 -0.00015 -0.00015 2.96267 D43 0.00032 0.00000 0.00000 -0.00017 -0.00017 0.00014 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000543 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-3.631860D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1143 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3818 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0828 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0833 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1149 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0828 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0833 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3798 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0856 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0819 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4112 -DE/DX = -0.0001 ! ! R15 R(5,14) 1.0897 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0896 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.9358 -DE/DX = 0.0 ! ! A2 A(2,1,10) 102.0543 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.4101 -DE/DX = 0.0 ! ! A4 A(6,1,10) 120.9579 -DE/DX = 0.0 ! ! A5 A(6,1,11) 121.7571 -DE/DX = 0.0 ! ! A6 A(10,1,11) 113.3692 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8893 -DE/DX = 0.0 ! ! A8 A(1,2,8) 89.6346 -DE/DX = 0.0 ! ! A9 A(1,2,9) 90.0756 -DE/DX = 0.0 ! ! A10 A(3,2,8) 120.8984 -DE/DX = 0.0 ! ! A11 A(3,2,9) 120.6425 -DE/DX = 0.0 ! ! A12 A(8,2,9) 114.2046 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.8804 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.9105 -DE/DX = 0.0 ! ! A15 A(2,3,16) 120.6473 -DE/DX = 0.0 ! ! A16 A(4,3,7) 89.5998 -DE/DX = 0.0 ! ! A17 A(4,3,16) 90.0722 -DE/DX = 0.0 ! ! A18 A(7,3,16) 114.2065 -DE/DX = 0.0 ! ! A19 A(3,4,5) 99.9166 -DE/DX = 0.0 ! ! A20 A(3,4,12) 87.3912 -DE/DX = 0.0 ! ! A21 A(3,4,13) 102.0661 -DE/DX = 0.0 ! ! A22 A(5,4,12) 121.764 -DE/DX = 0.0 ! ! A23 A(5,4,13) 120.9666 -DE/DX = 0.0 ! ! A24 A(12,4,13) 113.3639 -DE/DX = 0.0 ! ! A25 A(4,5,6) 120.709 -DE/DX = 0.0 ! ! A26 A(4,5,14) 120.144 -DE/DX = 0.0 ! ! A27 A(6,5,14) 118.3441 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.7002 -DE/DX = 0.0 ! ! A29 A(1,6,15) 120.1475 -DE/DX = 0.0 ! ! A30 A(5,6,15) 118.3471 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.0639 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 175.0062 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -70.7893 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 176.9135 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -60.1443 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 54.0603 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -69.7362 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) 53.2061 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 167.4107 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -59.64 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) 109.9149 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) -170.2691 -DE/DX = 0.0 ! ! D13 D(10,1,6,15) -0.7142 -DE/DX = 0.0 ! ! D14 D(11,1,6,5) 33.483 -DE/DX = 0.0 ! ! D15 D(11,1,6,15) -156.9621 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0239 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 102.0204 -DE/DX = 0.0 ! ! D18 D(1,2,3,16) -102.4394 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -102.0166 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) -0.0201 -DE/DX = 0.0 ! ! D21 D(8,2,3,16) 155.5201 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) 102.4953 -DE/DX = 0.0 ! ! D23 D(9,2,3,7) -155.5082 -DE/DX = 0.0 ! ! D24 D(9,2,3,16) 0.032 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -52.0999 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 69.7027 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -176.9558 -DE/DX = 0.0 ! ! D28 D(7,3,4,5) -175.0385 -DE/DX = 0.0 ! ! D29 D(7,3,4,12) -53.2359 -DE/DX = 0.0 ! ! D30 D(7,3,4,13) 60.1056 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 70.7549 -DE/DX = 0.0 ! ! D32 D(16,3,4,12) -167.4425 -DE/DX = 0.0 ! ! D33 D(16,3,4,13) -54.101 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 59.6275 -DE/DX = 0.0 ! ! D35 D(3,4,5,14) -109.9421 -DE/DX = 0.0 ! ! D36 D(12,4,5,6) -33.4622 -DE/DX = 0.0 ! ! D37 D(12,4,5,14) 156.9682 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 170.2613 -DE/DX = 0.0 ! ! D39 D(13,4,5,14) 0.6917 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) 0.0038 -DE/DX = 0.0 ! ! D41 D(4,5,6,15) -169.7353 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) 169.7573 -DE/DX = 0.0 ! ! D43 D(14,5,6,15) 0.0182 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377248 -1.410620 0.509768 2 6 0 1.457438 -0.688793 -0.253823 3 6 0 1.455326 0.693017 -0.254299 4 6 0 -0.381843 1.409647 0.509815 5 6 0 -1.261366 0.703672 -0.285066 6 6 0 -1.259102 -0.707496 -0.285174 7 1 0 1.981976 1.250304 0.510206 8 1 0 1.986131 -1.243752 0.510987 9 1 0 1.294721 -1.241514 -1.171235 10 1 0 -0.261784 -2.480860 0.401106 11 1 0 -0.062608 -1.039925 1.480356 12 1 0 -0.065579 1.039899 1.480230 13 1 0 -0.269741 2.480240 0.401236 14 1 0 -1.848478 1.220123 -1.043973 15 1 0 -1.844287 -1.225752 -1.044312 16 1 0 1.290419 1.244674 -1.171939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114280 0.000000 3 C 2.892648 1.381812 0.000000 4 C 2.820271 2.893017 2.114857 0.000000 5 C 2.425625 3.054804 2.716887 1.379782 0.000000 6 C 1.379849 2.716785 3.054588 2.425672 1.411170 7 H 3.556185 2.149181 1.082773 2.369184 3.383863 8 H 2.369263 1.082788 2.149067 3.556379 3.869418 9 H 2.376941 1.083338 2.146853 3.558855 3.332060 10 H 1.081921 2.568299 3.667631 3.893877 3.407527 11 H 1.085566 2.332640 2.883789 2.654103 2.755697 12 H 2.654049 2.883556 2.332824 1.085561 2.158524 13 H 3.893858 3.668108 2.568998 1.081908 2.147213 14 H 3.391082 3.898381 3.437520 2.145040 1.089661 15 H 2.145121 3.437235 3.897851 3.391074 2.153817 16 H 3.558067 2.146888 1.083320 2.377388 2.755147 6 7 8 9 10 6 C 0.000000 7 H 3.869134 0.000000 8 H 3.384225 2.494060 0.000000 9 H 2.755411 3.083621 1.818770 0.000000 10 H 2.147194 4.355221 2.568196 2.535930 0.000000 11 H 2.158519 3.219730 2.275643 2.985618 1.811283 12 H 2.755819 2.275456 3.219318 3.753069 3.687648 13 H 3.407588 2.568043 4.355355 4.332627 4.961106 14 H 2.153800 4.133855 4.815891 3.994440 4.278215 15 H 1.089643 4.815358 4.134172 3.141613 2.483716 16 H 3.331273 1.818762 3.083589 2.486192 4.331675 11 12 13 14 15 11 H 0.000000 12 H 2.079826 0.000000 13 H 3.687678 1.811213 0.000000 14 H 3.830063 3.095611 2.483734 0.000000 15 H 3.095620 3.830181 4.278222 2.445879 0.000000 16 H 3.752965 2.985743 2.536849 3.141600 3.993204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377244 1.410621 0.509768 2 6 0 -1.457440 0.688789 -0.253823 3 6 0 -1.455324 -0.693021 -0.254299 4 6 0 0.381847 -1.409646 0.509815 5 6 0 1.261368 -0.703669 -0.285066 6 6 0 1.259100 0.707499 -0.285174 7 1 0 -1.981973 -1.250309 0.510206 8 1 0 -1.986134 1.243747 0.510987 9 1 0 -1.294724 1.241510 -1.171235 10 1 0 0.261777 2.480861 0.401106 11 1 0 0.062605 1.039925 1.480356 12 1 0 0.065582 -1.039899 1.480230 13 1 0 0.269748 -2.480239 0.401236 14 1 0 1.848481 -1.220118 -1.043973 15 1 0 1.844284 1.225757 -1.044312 16 1 0 -1.290416 -1.244678 -1.171939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993461 3.8663386 2.4558507 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C6H10|JDN15|06-Mar-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-0.377248,-1.41062,0.509768|C,1.4574 38,-0.688793,-0.253823|C,1.455326,0.693017,-0.254299|C,-0.381843,1.409 647,0.509815|C,-1.261366,0.703672,-0.285066|C,-1.259102,-0.707496,-0.2 85174|H,1.981976,1.250304,0.510206|H,1.986131,-1.243752,0.510987|H,1.2 94721,-1.241514,-1.171235|H,-0.261784,-2.48086,0.401106|H,-0.062608,-1 .039925,1.480356|H,-0.065579,1.039899,1.48023|H,-0.269741,2.48024,0.40 1236|H,-1.848478,1.220123,-1.043973|H,-1.844287,-1.225752,-1.044312|H, 1.290419,1.244674,-1.171939||Version=EM64W-G09RevD.01|State=1-A|HF=0.1 128602|RMSD=1.920e-009|RMSF=2.402e-005|Dipole=0.209272,0.0002527,0.058 1521|PG=C01 [X(C6H10)]||@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 11:31:13 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TSJ.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.377248,-1.41062,0.509768 C,0,1.457438,-0.688793,-0.253823 C,0,1.455326,0.693017,-0.254299 C,0,-0.381843,1.409647,0.509815 C,0,-1.261366,0.703672,-0.285066 C,0,-1.259102,-0.707496,-0.285174 H,0,1.981976,1.250304,0.510206 H,0,1.986131,-1.243752,0.510987 H,0,1.294721,-1.241514,-1.171235 H,0,-0.261784,-2.48086,0.401106 H,0,-0.062608,-1.039925,1.480356 H,0,-0.065579,1.039899,1.48023 H,0,-0.269741,2.48024,0.401236 H,0,-1.848478,1.220123,-1.043973 H,0,-1.844287,-1.225752,-1.044312 H,0,1.290419,1.244674,-1.171939 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1143 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3798 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0819 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0856 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3818 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0833 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1149 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0828 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.0833 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3798 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0856 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0819 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4112 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.0897 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.0896 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 99.9358 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 102.0543 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 87.4101 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 120.9579 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 121.7571 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 113.3692 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.8893 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 89.6346 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 90.0756 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 120.8984 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 120.6425 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 114.2046 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.8804 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 120.9105 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 120.6473 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 89.5998 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 90.0722 calculate D2E/DX2 analytically ! ! A18 A(7,3,16) 114.2065 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 99.9166 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 87.3912 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 102.0661 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 121.764 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 120.9666 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 113.3639 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 120.709 calculate D2E/DX2 analytically ! ! A26 A(4,5,14) 120.144 calculate D2E/DX2 analytically ! ! A27 A(6,5,14) 118.3441 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 120.7002 calculate D2E/DX2 analytically ! ! A29 A(1,6,15) 120.1475 calculate D2E/DX2 analytically ! ! A30 A(5,6,15) 118.3471 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 52.0639 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 175.0062 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -70.7893 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 176.9135 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -60.1443 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) 54.0603 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -69.7362 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) 53.2061 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 167.4107 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -59.64 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,15) 109.9149 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,5) -170.2691 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,15) -0.7142 calculate D2E/DX2 analytically ! ! D14 D(11,1,6,5) 33.483 calculate D2E/DX2 analytically ! ! D15 D(11,1,6,15) -156.9621 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.0239 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) 102.0204 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,16) -102.4394 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -102.0166 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,7) -0.0201 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,16) 155.5201 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,4) 102.4953 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,7) -155.5082 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,16) 0.032 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -52.0999 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,12) 69.7027 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) -176.9558 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,5) -175.0385 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,12) -53.2359 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,13) 60.1056 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,5) 70.7549 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,12) -167.4425 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,13) -54.101 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 59.6275 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,14) -109.9421 calculate D2E/DX2 analytically ! ! D36 D(12,4,5,6) -33.4622 calculate D2E/DX2 analytically ! ! D37 D(12,4,5,14) 156.9682 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 170.2613 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,14) 0.6917 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) 0.0038 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,15) -169.7353 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,1) 169.7573 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,15) 0.0182 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377248 -1.410620 0.509768 2 6 0 1.457438 -0.688793 -0.253823 3 6 0 1.455326 0.693017 -0.254299 4 6 0 -0.381843 1.409647 0.509815 5 6 0 -1.261366 0.703672 -0.285066 6 6 0 -1.259102 -0.707496 -0.285174 7 1 0 1.981976 1.250304 0.510206 8 1 0 1.986131 -1.243752 0.510987 9 1 0 1.294721 -1.241514 -1.171235 10 1 0 -0.261784 -2.480860 0.401106 11 1 0 -0.062608 -1.039925 1.480356 12 1 0 -0.065579 1.039899 1.480230 13 1 0 -0.269741 2.480240 0.401236 14 1 0 -1.848478 1.220123 -1.043973 15 1 0 -1.844287 -1.225752 -1.044312 16 1 0 1.290419 1.244674 -1.171939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114280 0.000000 3 C 2.892648 1.381812 0.000000 4 C 2.820271 2.893017 2.114857 0.000000 5 C 2.425625 3.054804 2.716887 1.379782 0.000000 6 C 1.379849 2.716785 3.054588 2.425672 1.411170 7 H 3.556185 2.149181 1.082773 2.369184 3.383863 8 H 2.369263 1.082788 2.149067 3.556379 3.869418 9 H 2.376941 1.083338 2.146853 3.558855 3.332060 10 H 1.081921 2.568299 3.667631 3.893877 3.407527 11 H 1.085566 2.332640 2.883789 2.654103 2.755697 12 H 2.654049 2.883556 2.332824 1.085561 2.158524 13 H 3.893858 3.668108 2.568998 1.081908 2.147213 14 H 3.391082 3.898381 3.437520 2.145040 1.089661 15 H 2.145121 3.437235 3.897851 3.391074 2.153817 16 H 3.558067 2.146888 1.083320 2.377388 2.755147 6 7 8 9 10 6 C 0.000000 7 H 3.869134 0.000000 8 H 3.384225 2.494060 0.000000 9 H 2.755411 3.083621 1.818770 0.000000 10 H 2.147194 4.355221 2.568196 2.535930 0.000000 11 H 2.158519 3.219730 2.275643 2.985618 1.811283 12 H 2.755819 2.275456 3.219318 3.753069 3.687648 13 H 3.407588 2.568043 4.355355 4.332627 4.961106 14 H 2.153800 4.133855 4.815891 3.994440 4.278215 15 H 1.089643 4.815358 4.134172 3.141613 2.483716 16 H 3.331273 1.818762 3.083589 2.486192 4.331675 11 12 13 14 15 11 H 0.000000 12 H 2.079826 0.000000 13 H 3.687678 1.811213 0.000000 14 H 3.830063 3.095611 2.483734 0.000000 15 H 3.095620 3.830181 4.278222 2.445879 0.000000 16 H 3.752965 2.985743 2.536849 3.141600 3.993204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377244 1.410621 0.509768 2 6 0 -1.457440 0.688789 -0.253823 3 6 0 -1.455324 -0.693021 -0.254299 4 6 0 0.381847 -1.409646 0.509815 5 6 0 1.261368 -0.703669 -0.285066 6 6 0 1.259100 0.707499 -0.285174 7 1 0 -1.981973 -1.250309 0.510206 8 1 0 -1.986134 1.243747 0.510987 9 1 0 -1.294724 1.241510 -1.171235 10 1 0 0.261777 2.480861 0.401106 11 1 0 0.062605 1.039925 1.480356 12 1 0 0.065582 -1.039899 1.480230 13 1 0 0.269748 -2.480239 0.401236 14 1 0 1.848481 -1.220118 -1.043973 15 1 0 1.844284 1.225757 -1.044312 16 1 0 -1.290416 -1.244678 -1.171939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993461 3.8663386 2.4558507 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.712888164901 2.665687372510 0.963322404281 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 -2.754162210523 1.301622611619 -0.479655463255 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 -2.750164017508 -1.309619845215 -0.480554972895 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 0.721585930038 -2.663844855504 0.963411221409 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 2.383639904556 -1.329740935150 -0.538696176825 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 2.379354322504 1.336980100714 -0.538900267247 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 -3.745385425402 -2.362742355387 0.964150104327 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 -3.753250036932 2.350340423353 0.965625980437 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 -2.446674479913 2.346114764570 -2.213312894278 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 0.494687334243 4.688147276403 0.757980983229 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 H11 Shell 11 S 6 bf 29 - 29 0.118306636852 1.965173728956 2.797467912146 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 H12 Shell 12 S 6 bf 30 - 30 0.123931686810 -1.965124020385 2.797229806653 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 31 - 31 0.509749345353 -4.686973000586 0.758226647627 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 32 - 32 3.493123444299 -2.305688873154 -1.972822567155 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 33 - 33 3.485191049893 2.316345010593 -1.973463184314 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 34 - 34 -2.438532119020 -2.352099648201 -2.214643261476 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0485246431 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TSJ.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=895192. 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) = 0.112860201989 A.U. after 2 cycles NFock= 1 Conv=0.16D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.88D-03 Max=3.25D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.39D-04 Max=8.89D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.52D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.24D-08 Max=5.39D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.22D-08 Max=1.55D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.50 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) Virtual (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 -- -1.05766 -0.95265 -0.92619 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50173 -0.46229 -0.46106 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32531 Alpha virt. eigenvalues -- 0.01733 0.03065 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20968 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95265 -0.92619 -0.80596 -0.75185 1 1 C 1S 0.34940 -0.08907 0.47062 0.36862 -0.04148 2 1PX 0.04159 -0.11792 0.05605 -0.05864 -0.16484 3 1PY -0.09838 0.03963 0.01124 0.08483 0.02280 4 1PZ -0.05784 0.03543 -0.05758 0.12108 0.05062 5 2 C 1S 0.27712 0.50621 0.11910 -0.12791 0.40901 6 1PX 0.04605 -0.04464 0.03276 0.05728 -0.03745 7 1PY -0.06278 -0.14401 0.08535 0.08330 0.27833 8 1PZ 0.01254 -0.00516 0.01095 0.06225 -0.00314 9 3 C 1S 0.27708 0.50606 -0.11971 -0.12816 -0.40898 10 1PX 0.04584 -0.04508 -0.03291 0.05750 0.03647 11 1PY 0.06294 0.14397 0.08505 -0.08299 0.27850 12 1PZ 0.01259 -0.00506 -0.01092 0.06220 0.00326 13 4 C 1S 0.34935 -0.08964 -0.47053 0.36867 0.04130 14 1PX 0.04130 -0.11781 -0.05596 -0.05834 0.16476 15 1PY 0.09852 -0.04001 0.01107 -0.08501 0.02332 16 1PZ -0.05784 0.03551 0.05755 0.12106 -0.05071 17 5 C 1S 0.42071 -0.30425 -0.28767 -0.26961 0.18330 18 1PX -0.08930 -0.01568 0.08280 -0.14955 0.01629 19 1PY 0.06836 -0.06936 0.20480 -0.20416 -0.12110 20 1PZ 0.05900 -0.01167 -0.06470 0.17740 0.00867 21 6 C 1S 0.42069 -0.30392 0.28798 -0.26970 -0.18317 22 1PX -0.08909 -0.01600 -0.08343 -0.15019 -0.01575 23 1PY -0.06865 0.06954 0.20444 0.20362 -0.12122 24 1PZ 0.05902 -0.01160 0.06470 0.17737 -0.00878 25 7 H 1S 0.11322 0.21062 -0.07951 -0.01912 -0.28972 26 8 H 1S 0.11323 0.21073 0.07921 -0.01899 0.28969 27 9 H 1S 0.11896 0.19668 0.08200 -0.05936 0.27194 28 10 H 1S 0.12147 -0.01616 0.22683 0.21649 0.00730 29 11 H 1S 0.16158 -0.00768 0.17523 0.23630 0.03383 30 12 H 1S 0.16156 -0.00787 -0.17522 0.23631 -0.03400 31 13 H 1S 0.12144 -0.01643 -0.22680 0.21652 -0.00737 32 14 H 1S 0.13869 -0.12373 -0.13512 -0.18305 0.11920 33 15 H 1S 0.13869 -0.12357 0.13525 -0.18311 -0.11907 34 16 H 1S 0.11895 0.19656 -0.08222 -0.05952 -0.27193 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 1 1 C 1S -0.23981 0.06016 -0.00920 -0.00425 0.02885 2 1PX 0.15001 0.01486 -0.08323 -0.24098 -0.00963 3 1PY -0.11885 0.34632 0.09853 0.04769 0.04836 4 1PZ -0.25303 -0.15532 0.15893 0.30686 0.14789 5 2 C 1S 0.14379 0.01027 -0.00305 -0.02074 0.02210 6 1PX -0.03205 -0.00572 -0.20035 0.10964 0.11659 7 1PY 0.09357 0.09579 0.04420 0.19084 -0.56126 8 1PZ -0.04970 -0.13624 0.42616 -0.22194 -0.02988 9 3 C 1S -0.14379 0.01039 -0.00302 -0.02075 0.02209 10 1PX 0.03163 -0.00545 -0.20023 0.11025 0.11478 11 1PY 0.09373 -0.09578 -0.04514 -0.19034 0.56163 12 1PZ 0.04976 -0.13626 0.42610 -0.22210 -0.02970 13 4 C 1S 0.23982 0.06011 -0.00927 -0.00424 0.02869 14 1PX -0.14973 0.01605 -0.08298 -0.24086 -0.00971 15 1PY -0.11944 -0.34621 -0.09884 -0.04849 -0.04963 16 1PZ 0.25299 -0.15534 0.15877 0.30688 0.14757 17 5 C 1S -0.28059 0.00141 0.02508 -0.01989 -0.01984 18 1PX -0.07072 0.13069 0.20762 0.18610 0.14051 19 1PY 0.16651 -0.29706 0.03833 0.28632 -0.05529 20 1PZ 0.11734 -0.23158 -0.13233 -0.16022 -0.07110 21 6 C 1S 0.28065 0.00136 0.02508 -0.01992 -0.01971 22 1PX 0.07021 0.12968 0.20772 0.18700 0.13992 23 1PY 0.16676 0.29742 -0.03768 -0.28576 0.05571 24 1PZ -0.11750 -0.23161 -0.13227 -0.16017 -0.07059 25 7 H 1S -0.07765 -0.02107 0.28216 -0.07466 -0.25524 26 8 H 1S 0.07767 -0.02119 0.28216 -0.07468 -0.25512 27 9 H 1S 0.12471 0.11912 -0.24209 0.19866 -0.17018 28 10 H 1S -0.18740 0.26320 0.05769 0.03523 0.03343 29 11 H 1S -0.24389 -0.14806 0.10469 0.23687 0.10546 30 12 H 1S 0.24388 -0.14809 0.10458 0.23691 0.10495 31 13 H 1S 0.18750 0.26312 0.05772 0.03527 0.03431 32 14 H 1S -0.25958 0.24391 0.13834 0.04731 0.10247 33 15 H 1S 0.25970 0.24387 0.13828 0.04725 0.10209 34 16 H 1S -0.12475 0.11915 -0.24207 0.19869 -0.17003 11 12 13 14 15 O O O O O Eigenvalues -- -0.50173 -0.46229 -0.46106 -0.44023 -0.42925 1 1 C 1S -0.05075 -0.00713 0.05263 0.00570 0.01050 2 1PX -0.08841 0.31289 0.11431 0.07365 0.10592 3 1PY 0.48457 -0.04579 0.01179 0.33011 0.05712 4 1PZ -0.11727 0.22675 -0.29440 -0.03711 -0.23684 5 2 C 1S -0.02235 0.01001 0.00111 0.00354 0.00032 6 1PX 0.00043 -0.30358 0.11863 -0.16830 -0.15852 7 1PY -0.00423 0.03373 0.00208 -0.10898 0.00065 8 1PZ -0.04541 -0.18918 -0.27019 -0.04918 0.37576 9 3 C 1S 0.02239 0.01007 -0.00107 0.00362 -0.00033 10 1PX -0.00009 -0.30291 -0.11984 -0.16843 0.15866 11 1PY -0.00283 -0.03458 0.00157 0.10846 0.00130 12 1PZ 0.04545 -0.19011 0.26955 -0.04946 -0.37565 13 4 C 1S 0.05081 -0.00690 -0.05266 0.00578 -0.01050 14 1PX 0.08670 0.31295 -0.11329 0.07474 -0.10615 15 1PY 0.48481 0.04689 0.01129 -0.32973 0.05683 16 1PZ 0.11770 0.22580 0.29507 -0.03737 0.23676 17 5 C 1S 0.06361 0.02295 0.06563 0.04694 0.02027 18 1PX -0.14267 0.28445 0.25170 0.04160 0.14716 19 1PY 0.00378 -0.18428 -0.02511 0.38722 0.00555 20 1PZ 0.20125 0.27652 -0.20600 0.19844 -0.13761 21 6 C 1S -0.06368 0.02321 -0.06551 0.04699 -0.02028 22 1PX 0.14302 0.28472 -0.25054 0.04318 -0.14720 23 1PY 0.00438 0.18536 -0.02570 -0.38704 0.00522 24 1PZ -0.20152 0.27581 0.20723 0.19833 0.13758 25 7 H 1S 0.03463 0.02461 0.20552 -0.00902 -0.28232 26 8 H 1S -0.03526 0.02539 -0.20544 -0.00873 0.28238 27 9 H 1S 0.02419 0.09141 0.19994 -0.03145 -0.27940 28 10 H 1S 0.34734 -0.08498 0.05382 0.26971 0.06257 29 11 H 1S -0.18649 0.09162 -0.20042 -0.15838 -0.18457 30 12 H 1S 0.18683 0.09095 0.20055 -0.15853 0.18455 31 13 H 1S -0.34730 -0.08487 -0.05385 0.26966 -0.06259 32 14 H 1S -0.12686 0.05402 0.27252 -0.22259 0.16195 33 15 H 1S 0.12717 0.05490 -0.27256 -0.22234 -0.16189 34 16 H 1S -0.02469 0.09202 -0.19973 -0.03120 0.27941 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32531 0.01733 0.03065 0.09826 1 1 C 1S 0.05681 -0.04543 -0.08129 -0.01842 -0.04933 2 1PX -0.46701 0.04274 0.47959 -0.02898 0.34797 3 1PY -0.16014 0.04089 0.14544 0.00675 0.09884 4 1PZ -0.26500 -0.03818 0.28359 -0.02078 0.17997 5 2 C 1S -0.02429 0.07559 0.04523 0.07030 0.05856 6 1PX 0.22586 0.47336 0.21284 0.48740 0.34852 7 1PY -0.02070 0.10105 0.04230 0.07113 0.05688 8 1PZ 0.11210 0.18399 0.09038 0.19725 0.14658 9 3 C 1S 0.02679 0.07463 0.04553 -0.06995 -0.05842 10 1PX -0.21016 0.48092 0.21559 -0.48666 -0.34848 11 1PY -0.02467 -0.09889 -0.04202 0.06945 0.05579 12 1PZ -0.10600 0.18760 0.09149 -0.19684 -0.14652 13 4 C 1S -0.05824 -0.04347 -0.08133 0.01803 0.04921 14 1PX 0.46881 0.02752 0.48000 0.03137 -0.34797 15 1PY -0.15993 -0.03554 -0.14393 0.00614 0.09760 16 1PZ 0.26379 -0.04689 0.28370 0.02221 -0.17990 17 5 C 1S -0.00037 0.00635 -0.00421 -0.01676 0.05366 18 1PX 0.21222 0.33837 -0.22813 -0.34426 0.30358 19 1PY -0.03523 -0.02068 0.04692 0.00881 -0.00235 20 1PZ 0.25899 0.29248 -0.20838 -0.29313 0.29850 21 6 C 1S 0.00058 0.00639 -0.00429 0.01679 -0.05369 22 1PX -0.20078 0.34529 -0.22951 0.34317 -0.30369 23 1PY -0.03528 0.02303 -0.04775 0.00977 -0.00342 24 1PZ -0.24908 0.30085 -0.20958 0.29205 -0.29850 25 7 H 1S 0.05236 0.00923 0.04846 0.04315 -0.00078 26 8 H 1S -0.05201 0.01090 0.04866 -0.04296 0.00081 27 9 H 1S -0.07535 0.02474 0.04287 -0.03119 -0.00193 28 10 H 1S -0.04116 0.00934 0.00710 -0.00188 -0.02129 29 11 H 1S 0.00495 -0.09716 0.01218 -0.07275 0.01730 30 12 H 1S -0.00822 -0.09692 0.01182 0.07278 -0.01732 31 13 H 1S 0.04147 0.00804 0.00707 0.00185 0.02129 32 14 H 1S -0.05383 -0.00578 -0.03357 0.01087 -0.00100 33 15 H 1S 0.05360 -0.00750 -0.03352 -0.01110 0.00102 34 16 H 1S 0.07605 0.02225 0.04265 0.03133 0.00194 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19365 0.20968 0.21010 0.21629 1 1 C 1S -0.03970 -0.14402 0.02930 -0.01840 0.14605 2 1PX -0.13062 -0.22034 0.00112 -0.00920 0.11057 3 1PY 0.22576 0.08871 0.00180 0.03988 -0.40383 4 1PZ 0.02734 0.31203 0.00555 -0.01829 0.07919 5 2 C 1S -0.01086 0.00310 -0.20512 -0.02607 0.01617 6 1PX -0.00028 0.01142 -0.07012 0.17186 0.00036 7 1PY 0.02361 0.00191 0.62758 -0.01719 0.01636 8 1PZ -0.00048 -0.00453 -0.02354 -0.39953 -0.04762 9 3 C 1S 0.01089 0.00309 0.20557 -0.02374 0.01628 10 1PX 0.00021 0.01144 0.06605 0.17262 0.00053 11 1PY 0.02359 -0.00181 0.62742 0.02541 -0.01608 12 1PZ 0.00049 -0.00454 0.02868 -0.39905 -0.04758 13 4 C 1S 0.03945 -0.14402 -0.02904 -0.01885 0.14508 14 1PX 0.12950 -0.22021 -0.00103 -0.00913 0.10814 15 1PY 0.22596 -0.08975 0.00207 -0.03986 0.40400 16 1PZ -0.02684 0.31193 -0.00538 -0.01826 0.08075 17 5 C 1S 0.14354 0.07207 -0.00636 0.02404 -0.24120 18 1PX 0.05604 -0.29663 0.00667 -0.00112 0.07141 19 1PY 0.56928 -0.06322 -0.03696 -0.01743 0.15083 20 1PZ -0.04725 0.29517 0.00632 0.00461 -0.06927 21 6 C 1S -0.14335 0.07243 0.00618 0.02401 -0.24279 22 1PX -0.05838 -0.29673 -0.00652 -0.00117 0.07316 23 1PY 0.56925 0.06142 -0.03713 0.01696 -0.15058 24 1PZ 0.04763 0.29517 -0.00640 0.00450 -0.07015 25 7 H 1S 0.00907 0.00540 0.16276 0.41334 0.02786 26 8 H 1S -0.00910 0.00535 -0.16780 0.41144 0.02784 27 9 H 1S -0.00330 -0.00747 -0.16448 -0.36683 -0.06330 28 10 H 1S -0.24684 0.04575 -0.02653 -0.02835 0.29768 29 11 H 1S 0.07504 -0.20599 -0.01966 0.03846 -0.28579 30 12 H 1S -0.07531 -0.20582 0.01929 0.03865 -0.28676 31 13 H 1S 0.24687 0.04532 0.02663 -0.02796 0.29837 32 14 H 1S 0.11090 0.31056 -0.01441 -0.02084 0.16613 33 15 H 1S -0.11049 0.31064 0.01452 -0.02064 0.16616 34 16 H 1S 0.00327 -0.00746 0.16866 -0.36470 -0.06322 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.21314 -0.16677 0.39972 -0.00835 0.18645 2 1PX 0.23173 0.01932 -0.04609 -0.01075 -0.05146 3 1PY -0.03742 0.11599 0.14303 -0.01559 0.36957 4 1PZ -0.34145 -0.15162 0.14473 -0.01113 -0.00781 5 2 C 1S 0.00715 -0.08898 0.09923 -0.47070 0.02646 6 1PX -0.01925 0.03850 -0.02263 0.13207 0.00508 7 1PY -0.00779 0.02369 0.06773 0.03112 -0.04029 8 1PZ -0.00258 -0.01449 -0.01963 -0.06230 -0.02912 9 3 C 1S -0.00727 0.08894 0.09912 0.47072 -0.02664 10 1PX 0.01921 -0.03852 -0.02239 -0.13201 -0.00495 11 1PY -0.00763 0.02357 -0.06804 0.03061 -0.04020 12 1PZ 0.00293 0.01453 -0.01949 0.06231 0.02916 13 4 C 1S -0.21389 0.16646 0.39952 0.00841 -0.18684 14 1PX -0.23220 -0.01967 -0.04571 0.01074 0.05040 15 1PY -0.04007 0.11587 -0.14266 -0.01560 0.36992 16 1PZ 0.34108 0.15129 0.14481 0.01119 0.00756 17 5 C 1S 0.35308 -0.34001 -0.00638 0.07388 -0.15136 18 1PX -0.24871 -0.13179 0.05820 0.04249 0.07910 19 1PY -0.03182 -0.05548 0.03302 -0.00453 -0.28424 20 1PZ 0.17404 0.15583 -0.08044 -0.07031 -0.10159 21 6 C 1S -0.35199 0.33992 -0.00595 -0.07386 0.15118 22 1PX 0.24837 0.13185 0.05838 -0.04247 -0.07826 23 1PY -0.03034 -0.05514 -0.03320 -0.00465 -0.28459 24 1PZ -0.17359 -0.15573 -0.08058 0.07033 0.10178 25 7 H 1S 0.00304 -0.07171 -0.07831 -0.40779 -0.02336 26 8 H 1S -0.00325 0.07175 -0.07815 0.40781 0.02347 27 9 H 1S -0.00420 0.03604 -0.10350 0.25303 -0.01859 28 10 H 1S -0.14923 -0.00162 -0.38487 0.00033 -0.43406 29 11 H 1S 0.20180 0.31455 -0.32097 -0.00312 -0.02458 30 12 H 1S -0.20049 -0.31408 -0.32109 0.00305 0.02495 31 13 H 1S 0.14786 0.00174 -0.38433 -0.00041 0.43449 32 14 H 1S -0.04885 0.39983 -0.05171 -0.11418 -0.11026 33 15 H 1S 0.04828 -0.39966 -0.05201 0.11418 0.11055 34 16 H 1S 0.00465 -0.03600 -0.10342 -0.25308 0.01882 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S 0.09236 -0.00059 0.10178 0.31152 2 1PX 0.12626 -0.00491 -0.04617 -0.02329 3 1PY 0.14338 0.02432 -0.01150 -0.08969 4 1PZ -0.22854 -0.01018 0.05699 0.17362 5 2 C 1S -0.04506 -0.10954 -0.35870 -0.06463 6 1PX 0.00386 -0.16375 0.05365 -0.01039 7 1PY -0.03317 0.00347 -0.27277 -0.01612 8 1PZ 0.00739 0.45133 0.04504 -0.00109 9 3 C 1S -0.04507 0.10572 -0.35973 0.06486 10 1PX 0.00369 0.16440 0.05089 0.01042 11 1PY 0.03322 0.00719 0.27309 -0.01627 12 1PZ 0.00753 -0.45092 0.04997 0.00105 13 4 C 1S 0.09228 0.00182 0.10161 -0.31178 14 1PX 0.12684 0.00437 -0.04623 0.02366 15 1PY -0.14323 0.02439 0.01102 -0.08961 16 1PZ -0.22874 0.01071 0.05675 -0.17359 17 5 C 1S -0.29810 -0.01257 0.01759 -0.06266 18 1PX -0.06859 0.01057 0.03843 -0.19807 19 1PY 0.24346 -0.02371 -0.01474 0.05177 20 1PZ 0.12827 -0.01417 -0.02846 0.26123 21 6 C 1S -0.29825 0.01265 0.01756 0.06285 22 1PX -0.06771 -0.01008 0.03864 0.19784 23 1PY -0.24340 -0.02368 0.01520 0.05252 24 1PZ 0.12829 0.01387 -0.02882 -0.26129 25 7 H 1S 0.04079 0.27287 0.33001 -0.05598 26 8 H 1S 0.04087 -0.26923 0.33286 0.05576 27 9 H 1S 0.04553 0.42825 0.37195 0.05661 28 10 H 1S -0.19906 -0.02474 -0.06156 -0.10409 29 11 H 1S 0.17180 0.01530 -0.12848 -0.38432 30 12 H 1S 0.17219 -0.01669 -0.12810 0.38449 31 13 H 1S -0.19923 0.02392 -0.06179 0.10429 32 14 H 1S 0.39647 -0.01119 -0.05113 0.28366 33 15 H 1S 0.39648 0.01076 -0.05153 -0.28386 34 16 H 1S 0.04566 -0.42440 0.37650 -0.05683 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX -0.03121 0.98510 3 1PY 0.03044 0.00273 1.08813 4 1PZ 0.03545 -0.02430 -0.04797 1.07114 5 2 C 1S 0.01379 -0.10910 -0.04849 -0.06677 1.11900 6 1PX 0.13464 -0.39965 -0.14977 -0.22199 -0.01120 7 1PY 0.01967 -0.08644 -0.01770 -0.05026 0.05836 8 1PZ 0.04812 -0.17388 -0.05829 -0.09430 -0.00605 9 3 C 1S -0.00427 -0.00869 0.00407 -0.01254 0.30555 10 1PX -0.03245 0.00858 0.00735 -0.01821 0.07325 11 1PY 0.00087 0.02250 0.01024 0.01453 0.49439 12 1PZ -0.01398 0.00301 0.00281 -0.00981 0.03050 13 4 C 1S -0.03377 0.04133 0.02953 0.01847 -0.00428 14 1PX 0.04145 -0.22928 -0.07266 -0.12795 -0.00868 15 1PY -0.02941 0.07182 0.02695 0.04434 -0.00410 16 1PZ 0.01851 -0.12790 -0.04478 -0.11511 -0.01256 17 5 C 1S -0.00277 -0.00244 0.01310 -0.00890 -0.00625 18 1PX -0.00709 0.00221 0.01874 -0.01477 0.03937 19 1PY -0.00749 -0.02568 0.01550 0.00067 -0.00573 20 1PZ -0.01581 -0.02078 0.00109 -0.01488 0.02952 21 6 C 1S 0.29849 0.33446 -0.25547 -0.27040 -0.00181 22 1PX -0.36450 0.19516 0.34447 0.51683 0.02102 23 1PY 0.23818 0.30704 -0.06538 -0.17993 0.00433 24 1PZ 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1PY 1.02277 12 1PZ 0.00807 1.11570 13 4 C 1S -0.01922 0.04807 1.12397 14 1PX 0.08522 -0.17404 -0.03112 0.98526 15 1PY -0.01698 0.05775 -0.03054 -0.00310 1.08814 16 1PZ 0.04960 -0.09439 0.03545 -0.02443 0.04789 17 5 C 1S 0.00068 0.00572 0.29854 0.33360 0.25658 18 1PX -0.02389 0.00273 -0.36368 0.19726 -0.34358 19 1PY 0.00595 -0.00784 -0.23939 -0.30610 -0.06748 20 1PZ -0.02097 0.00324 0.25181 0.62744 0.12873 21 6 C 1S 0.00010 -0.00548 -0.00277 -0.00239 -0.01312 22 1PX -0.02900 0.08636 -0.00710 0.00218 -0.01879 23 1PY -0.00580 0.01125 0.00748 0.02562 0.01554 24 1PZ -0.02438 0.06748 -0.01580 -0.02081 -0.00117 25 7 H 1S -0.39944 0.59494 -0.00043 -0.02491 0.00035 26 8 H 1S -0.01502 -0.01898 0.00897 -0.03442 0.01412 27 9 H 1S -0.01204 0.00262 0.00883 -0.03347 0.01337 28 10 H 1S 0.01367 -0.00215 0.01344 -0.01324 0.00994 29 11 H 1S 0.00726 -0.01927 0.00452 -0.00089 0.01642 30 12 H 1S 0.00139 0.01236 0.55215 -0.24732 0.30629 31 13 H 1S -0.00106 -0.00026 0.55288 -0.07156 -0.80685 32 14 H 1S -0.00139 0.00861 -0.01270 -0.01419 -0.00704 33 15 H 1S -0.00006 0.00160 0.03981 0.05907 0.02676 34 16 H 1S -0.39603 -0.69523 0.00667 -0.01388 0.00269 16 17 18 19 20 16 1PZ 1.07116 17 5 C 1S -0.27040 1.10058 18 1PX 0.51633 0.05282 1.00961 19 1PY 0.18160 -0.02890 -0.02690 0.99299 20 1PZ 0.07684 -0.03462 -0.00529 0.02304 1.05065 21 6 C 1S -0.00890 0.28488 0.01582 0.48758 0.03085 22 1PX -0.01478 0.01737 0.36991 0.01527 0.24260 23 1PY -0.00073 -0.48753 -0.01191 -0.64807 -0.01602 24 1PZ -0.01491 0.03088 0.24250 0.01695 0.31156 25 7 H 1S -0.01254 0.00801 0.03162 -0.00789 0.03352 26 8 H 1S -0.02080 0.00204 -0.00867 0.00210 -0.00721 27 9 H 1S -0.01844 0.00161 -0.00247 -0.00099 -0.00104 28 10 H 1S -0.00218 0.04892 0.00296 0.06705 0.00969 29 11 H 1S 0.00242 -0.01653 -0.03881 -0.01715 -0.03441 30 12 H 1S 0.70763 0.00167 0.02991 0.00612 0.00068 31 13 H 1S -0.10545 -0.01343 0.01603 0.00255 -0.00268 32 14 H 1S 0.02012 0.56722 0.42619 -0.37945 -0.56402 33 15 H 1S -0.02000 -0.01954 -0.00764 -0.01997 -0.01001 34 16 H 1S -0.01079 0.00072 0.02820 -0.00424 0.02075 21 22 23 24 25 21 6 C 1S 1.10059 22 1PX 0.05275 1.00951 23 1PY 0.02909 0.02696 0.99318 24 1PZ -0.03461 -0.00514 -0.02304 1.05072 25 7 H 1S 0.00204 -0.00865 -0.00213 -0.00719 0.86255 26 8 H 1S 0.00803 0.03159 0.00801 0.03354 -0.02605 27 9 H 1S 0.00072 0.02827 0.00434 0.02081 0.07690 28 10 H 1S -0.01343 0.01605 -0.00249 -0.00266 -0.00197 29 11 H 1S 0.00167 0.02994 -0.00602 0.00069 0.00585 30 12 H 1S -0.01654 -0.03887 0.01702 -0.03441 0.00609 31 13 H 1S 0.04892 0.00320 -0.06705 0.00972 0.00682 32 14 H 1S -0.01954 -0.00768 0.01995 -0.00999 0.00015 33 15 H 1S 0.56725 0.42481 0.38076 -0.56414 0.00247 34 16 H 1S 0.00161 -0.00247 0.00098 -0.00104 -0.01059 26 27 28 29 30 26 8 H 1S 0.86255 27 9 H 1S -0.01059 0.85614 28 10 H 1S 0.00680 0.00619 0.86535 29 11 H 1S 0.00607 0.00106 -0.00635 0.85080 30 12 H 1S 0.00586 0.00253 0.00060 0.04889 0.85079 31 13 H 1S -0.00197 -0.00233 0.00219 0.00060 -0.00633 32 14 H 1S 0.00247 0.00308 -0.01274 0.00759 0.07758 33 15 H 1S 0.00014 0.00670 -0.01990 0.07756 0.00759 34 16 H 1S 0.07691 -0.02617 -0.00232 0.00253 0.00106 31 32 33 34 31 13 H 1S 0.86533 32 14 H 1S -0.01991 0.86250 33 15 H 1S -0.01274 -0.01509 0.86249 34 16 H 1S 0.00619 0.00670 0.00308 0.85615 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98510 3 1PY 0.00000 0.00000 1.08813 4 1PZ 0.00000 0.00000 0.00000 1.07114 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11900 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.02289 7 1PY 0.00000 1.02272 8 1PZ 0.00000 0.00000 1.11573 9 3 C 1S 0.00000 0.00000 0.00000 1.11902 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02282 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02277 12 1PZ 0.00000 1.11570 13 4 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98526 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08814 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07116 17 5 C 1S 0.00000 1.10058 18 1PX 0.00000 0.00000 1.00961 19 1PY 0.00000 0.00000 0.00000 0.99299 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05065 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10059 22 1PX 0.00000 1.00951 23 1PY 0.00000 0.00000 0.99318 24 1PZ 0.00000 0.00000 0.00000 1.05072 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86255 27 9 H 1S 0.00000 0.85614 28 10 H 1S 0.00000 0.00000 0.86535 29 11 H 1S 0.00000 0.00000 0.00000 0.85080 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85079 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86533 32 14 H 1S 0.00000 0.86250 33 15 H 1S 0.00000 0.00000 0.86249 34 16 H 1S 0.00000 0.00000 0.00000 0.85615 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98510 3 1PY 1.08813 4 1PZ 1.07114 5 2 C 1S 1.11900 6 1PX 1.02289 7 1PY 1.02272 8 1PZ 1.11573 9 3 C 1S 1.11902 10 1PX 1.02282 11 1PY 1.02277 12 1PZ 1.11570 13 4 C 1S 1.12397 14 1PX 0.98526 15 1PY 1.08814 16 1PZ 1.07116 17 5 C 1S 1.10058 18 1PX 1.00961 19 1PY 0.99299 20 1PZ 1.05065 21 6 C 1S 1.10059 22 1PX 1.00951 23 1PY 0.99318 24 1PZ 1.05072 25 7 H 1S 0.86255 26 8 H 1S 0.86255 27 9 H 1S 0.85614 28 10 H 1S 0.86535 29 11 H 1S 0.85080 30 12 H 1S 0.85079 31 13 H 1S 0.86533 32 14 H 1S 0.86250 33 15 H 1S 0.86249 34 16 H 1S 0.85615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268349 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280338 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280303 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268533 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153825 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154003 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.862549 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862553 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856141 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865349 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850801 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850789 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865332 0.000000 0.000000 0.000000 14 H 0.000000 0.862503 0.000000 0.000000 15 H 0.000000 0.000000 0.862485 0.000000 16 H 0.000000 0.000000 0.000000 0.856146 Mulliken charges: 1 1 C -0.268349 2 C -0.280338 3 C -0.280303 4 C -0.268533 5 C -0.153825 6 C -0.154003 7 H 0.137451 8 H 0.137447 9 H 0.143859 10 H 0.134651 11 H 0.149199 12 H 0.149211 13 H 0.134668 14 H 0.137497 15 H 0.137515 16 H 0.143854 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015500 2 C 0.000968 3 C 0.001002 4 C 0.015346 5 C -0.016329 6 C -0.016488 APT charges: 1 1 C -0.219498 2 C -0.303846 3 C -0.303688 4 C -0.219879 5 C -0.194126 6 C -0.194622 7 H 0.150701 8 H 0.150700 9 H 0.135703 10 H 0.154910 11 H 0.122194 12 H 0.122227 13 H 0.154905 14 H 0.154255 15 H 0.154315 16 H 0.135672 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057606 2 C -0.017442 3 C -0.017315 4 C 0.057253 5 C -0.039871 6 C -0.040307 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5319 Y= -0.0006 Z= 0.1478 Tot= 0.5521 N-N= 1.440485246431D+02 E-N=-2.461471695366D+02 KE=-2.102704596005D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057661 -1.075214 2 O -0.952649 -0.971414 3 O -0.926192 -0.941245 4 O -0.805957 -0.818328 5 O -0.751847 -0.777570 6 O -0.656495 -0.680209 7 O -0.619262 -0.613092 8 O -0.588261 -0.586495 9 O -0.530465 -0.499588 10 O -0.512345 -0.489805 11 O -0.501731 -0.505132 12 O -0.462286 -0.453820 13 O -0.461058 -0.480602 14 O -0.440227 -0.447711 15 O -0.429255 -0.457705 16 O -0.327554 -0.360867 17 O -0.325313 -0.354724 18 V 0.017331 -0.260062 19 V 0.030651 -0.254569 20 V 0.098263 -0.218326 21 V 0.184941 -0.168035 22 V 0.193655 -0.188111 23 V 0.209683 -0.151700 24 V 0.210100 -0.237059 25 V 0.216288 -0.211623 26 V 0.218218 -0.178938 27 V 0.224920 -0.243672 28 V 0.229008 -0.244544 29 V 0.234951 -0.245872 30 V 0.238251 -0.189029 31 V 0.239726 -0.207097 32 V 0.244453 -0.201749 33 V 0.244614 -0.228607 34 V 0.249281 -0.209642 Total kinetic energy from orbitals=-2.102704596005D+01 Exact polarizability: 62.775 -0.007 67.151 -6.707 -0.013 33.559 Approx polarizability: 52.495 -0.009 60.147 -7.636 -0.013 24.972 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 --- -949.3471 -0.6722 -0.1132 -0.0065 3.5637 4.3879 Low frequencies --- 5.9952 145.1206 200.5335 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5108772 4.9021232 3.6311251 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 -- -949.3471 145.1206 200.5335 Red. masses -- 6.8299 2.0456 4.7272 Frc consts -- 3.6267 0.0254 0.1120 IR Inten -- 15.7312 0.5789 2.1959 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.11 2 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 0.01 0.21 0.09 3 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 4 6 0.33 -0.09 0.09 -0.07 0.05 0.05 0.24 -0.14 0.11 5 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 6 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 7 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 8 1 0.19 0.05 0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 9 1 0.19 0.05 0.08 -0.20 0.21 0.29 -0.17 0.30 0.09 10 1 0.10 0.06 0.07 0.06 0.04 -0.14 -0.26 -0.14 -0.10 11 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 12 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 13 1 0.10 -0.06 0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 14 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 15 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 16 1 0.19 -0.05 0.08 0.20 0.21 -0.29 0.17 0.30 -0.09 4 5 6 A A A Frequencies -- 272.4195 355.1820 407.0387 Red. masses -- 2.6565 2.7479 2.0297 Frc consts -- 0.1162 0.2042 0.1981 IR Inten -- 0.4114 0.6352 1.2572 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.16 0.02 0.22 -0.01 0.05 0.01 0.06 2 6 0.10 0.00 -0.07 0.11 0.00 0.00 0.11 -0.03 0.02 3 6 0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 -0.03 -0.02 4 6 0.03 0.07 0.16 0.02 -0.22 -0.01 -0.05 0.01 -0.06 5 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 0.11 0.03 0.12 6 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 -0.11 0.03 -0.12 7 1 0.03 -0.01 -0.13 0.09 0.01 -0.01 -0.17 0.03 -0.01 8 1 0.03 0.01 -0.13 0.09 -0.01 -0.01 0.17 0.03 0.01 9 1 0.20 0.00 -0.06 0.09 -0.01 -0.01 0.18 -0.06 0.01 10 1 0.03 -0.06 0.35 0.09 0.21 -0.26 -0.06 0.00 0.09 11 1 0.13 -0.22 0.14 0.02 0.47 0.07 0.28 -0.02 0.13 12 1 0.12 0.22 0.14 0.02 -0.47 0.07 -0.29 -0.02 -0.13 13 1 0.03 0.06 0.35 0.09 -0.21 -0.26 0.06 0.00 -0.09 14 1 -0.33 -0.04 -0.21 -0.19 0.10 -0.10 0.39 -0.01 0.36 15 1 -0.33 0.04 -0.21 -0.19 -0.11 -0.10 -0.39 -0.01 -0.36 16 1 0.20 0.00 -0.06 0.09 0.01 -0.01 -0.18 -0.06 -0.01 7 8 9 A A A Frequencies -- 467.5131 592.4923 662.1332 Red. masses -- 3.6315 2.3566 1.0870 Frc consts -- 0.4676 0.4874 0.2808 IR Inten -- 3.5522 3.2373 6.0100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 2 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 3 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 4 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 5 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 6 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 7 1 -0.29 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 8 1 0.30 -0.06 0.14 0.00 0.00 0.01 0.41 -0.08 0.29 9 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.07 -0.08 10 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 11 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 12 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 13 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 14 1 -0.25 0.07 -0.22 -0.22 0.04 0.08 -0.03 0.00 -0.01 15 1 0.25 0.07 0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 16 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.08 -0.08 10 11 12 A A A Frequencies -- 713.0566 796.8695 863.1772 Red. masses -- 1.1620 1.2234 1.0313 Frc consts -- 0.3481 0.4577 0.4527 IR Inten -- 23.7669 0.0024 9.0494 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 2 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 3 6 -0.03 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 -0.03 4 6 0.00 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 5 6 0.05 0.01 0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 6 6 0.05 -0.01 0.03 0.07 0.02 0.03 0.01 0.00 0.00 7 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 -0.22 0.42 0.16 8 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 -0.21 -0.42 0.16 9 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 10 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 11 1 0.29 0.16 0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 12 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 13 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 14 1 -0.28 0.02 -0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 15 1 -0.28 -0.03 -0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 16 1 0.01 0.02 -0.02 0.03 -0.02 0.03 0.05 -0.42 0.26 13 14 15 A A A Frequencies -- 897.9332 924.1943 927.0098 Red. masses -- 1.2700 1.1336 1.0663 Frc consts -- 0.6033 0.5705 0.5399 IR Inten -- 8.8975 26.7815 0.8814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 2 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.01 0.00 0.05 3 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 4 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 5 6 0.01 -0.04 0.04 0.04 0.02 0.04 -0.01 0.00 0.01 6 6 0.01 0.04 0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 7 1 0.21 -0.03 0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 8 1 0.21 0.03 0.10 -0.07 0.02 -0.05 -0.45 -0.02 -0.25 9 1 0.24 -0.01 0.07 -0.10 -0.02 -0.03 0.46 0.02 0.13 10 1 -0.32 -0.02 0.06 0.45 0.03 0.03 0.01 0.00 -0.02 11 1 -0.27 -0.26 -0.21 -0.27 0.11 -0.05 -0.05 0.01 -0.02 12 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 13 1 -0.32 0.02 0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 14 1 -0.20 0.06 -0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 15 1 -0.20 -0.06 -0.19 -0.33 -0.02 -0.27 0.00 -0.02 -0.03 16 1 0.24 0.01 0.07 -0.09 0.02 -0.03 -0.46 0.02 -0.13 16 17 18 A A A Frequencies -- 954.6537 973.5233 1035.6072 Red. masses -- 1.3243 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4500 2.0807 0.7686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 -0.03 0.03 -0.02 2 6 -0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 3 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 4 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 0.03 0.03 0.02 5 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 -0.01 -0.02 -0.02 6 6 0.04 0.02 0.03 0.10 0.02 0.08 0.01 -0.02 0.02 7 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 -0.05 0.16 8 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 -0.05 -0.16 9 1 -0.20 -0.02 -0.07 -0.04 0.01 0.00 -0.29 -0.10 -0.10 10 1 -0.04 0.11 0.42 0.17 0.01 0.05 0.19 0.08 0.27 11 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 0.39 0.02 0.12 12 1 0.31 0.23 -0.01 0.20 0.00 0.07 -0.39 0.02 -0.12 13 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 -0.19 0.07 -0.27 14 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 -0.03 -0.07 0.00 15 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 0.03 -0.07 0.00 16 1 -0.21 0.02 -0.07 0.04 0.01 0.00 0.29 -0.10 0.10 19 20 21 A A A Frequencies -- 1047.8501 1092.2924 1092.7096 Red. masses -- 1.4822 1.2160 1.3283 Frc consts -- 0.9588 0.8548 0.9344 IR Inten -- 10.1407 108.7141 4.6638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.04 0.05 0.01 0.04 0.07 0.04 0.04 2 6 -0.03 0.00 -0.01 0.03 0.01 0.02 0.09 0.01 0.02 3 6 0.03 0.00 0.01 0.06 -0.01 0.02 -0.08 0.01 -0.02 4 6 0.01 0.10 0.04 0.07 -0.02 0.05 -0.05 0.03 -0.03 5 6 0.01 -0.06 -0.07 0.00 -0.01 -0.03 0.01 -0.02 0.00 6 6 -0.01 -0.06 0.07 0.00 0.02 -0.02 -0.01 -0.01 -0.01 7 1 -0.13 0.02 -0.08 -0.34 0.09 -0.18 0.21 -0.08 0.10 8 1 0.13 0.02 0.08 -0.26 -0.06 -0.14 -0.31 -0.10 -0.16 9 1 0.20 0.04 0.05 -0.31 -0.08 -0.10 -0.40 -0.03 -0.09 10 1 -0.39 0.05 0.28 -0.20 -0.03 -0.13 -0.36 -0.04 -0.12 11 1 0.15 -0.31 -0.10 -0.28 -0.03 -0.09 -0.37 -0.14 -0.16 12 1 -0.15 -0.31 0.10 -0.37 0.07 -0.13 0.27 -0.13 0.13 13 1 0.39 0.05 -0.28 -0.30 0.04 -0.16 0.28 -0.02 0.07 14 1 0.04 -0.20 0.06 0.00 -0.05 0.00 0.00 -0.09 0.04 15 1 -0.04 -0.20 -0.06 0.00 0.07 0.01 0.00 -0.07 -0.04 16 1 -0.20 0.04 -0.05 -0.41 0.08 -0.12 0.28 0.00 0.05 22 23 24 A A A Frequencies -- 1132.4052 1176.3890 1247.8041 Red. masses -- 1.4926 1.2991 1.1551 Frc consts -- 1.1277 1.0592 1.0597 IR Inten -- 0.3243 3.2354 0.8771 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 -0.04 -0.02 -0.05 0.00 0.05 2 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 4 6 -0.01 0.00 0.00 0.03 0.04 -0.02 0.05 0.00 -0.05 5 6 0.00 0.00 0.00 -0.06 0.07 0.04 -0.01 0.03 0.02 6 6 0.00 0.00 0.00 -0.06 -0.07 0.04 0.01 0.03 -0.02 7 1 -0.14 0.46 0.12 -0.05 0.01 -0.03 -0.04 0.00 -0.03 8 1 0.14 0.46 -0.12 -0.05 -0.01 -0.03 0.04 0.00 0.03 9 1 -0.03 -0.44 -0.17 -0.04 0.00 -0.01 0.01 -0.01 -0.01 10 1 -0.03 0.00 -0.02 0.04 -0.06 -0.14 -0.03 0.01 0.08 11 1 -0.07 -0.04 -0.04 0.04 -0.17 -0.05 -0.12 0.20 0.10 12 1 0.07 -0.04 0.04 0.04 0.17 -0.05 0.12 0.20 -0.10 13 1 0.03 0.00 0.02 0.04 0.06 -0.14 0.03 0.01 -0.08 14 1 0.01 -0.01 0.01 0.20 0.60 -0.13 -0.26 -0.55 0.21 15 1 -0.01 -0.01 -0.01 0.20 -0.60 -0.13 0.26 -0.55 -0.21 16 1 0.03 -0.44 0.17 -0.04 0.00 -0.01 -0.01 -0.01 0.01 25 26 27 A A A Frequencies -- 1298.0449 1306.1006 1324.1454 Red. masses -- 1.1638 1.0428 1.1123 Frc consts -- 1.1553 1.0481 1.1491 IR Inten -- 4.1872 0.3264 23.9116 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 3 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 4 6 0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 5 6 -0.04 0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 6 6 -0.04 -0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 7 1 -0.03 0.00 -0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.29 8 1 -0.03 0.00 -0.02 0.08 0.43 -0.23 -0.07 -0.39 0.28 9 1 -0.02 0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 10 1 0.16 -0.01 -0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 11 1 0.19 -0.42 -0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 12 1 0.19 0.42 -0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 13 1 0.16 0.02 -0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 14 1 -0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 15 1 -0.19 0.29 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 16 1 -0.02 -0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 28 29 30 A A A Frequencies -- 1328.2331 1388.6277 1443.7309 Red. masses -- 1.1035 2.1690 3.8969 Frc consts -- 1.1470 2.4642 4.7857 IR Inten -- 9.6526 15.5457 1.3764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 0.10 -0.07 -0.12 0.03 0.08 0.06 2 6 0.00 0.00 0.00 0.02 -0.04 0.01 -0.07 0.25 -0.03 3 6 0.00 0.00 0.00 0.02 0.04 0.01 -0.07 -0.25 -0.03 4 6 0.03 0.02 -0.03 0.10 0.07 -0.12 0.03 -0.08 0.06 5 6 0.02 0.03 -0.03 -0.07 0.12 0.06 0.05 0.21 -0.04 6 6 -0.02 0.03 0.03 -0.07 -0.12 0.07 0.05 -0.21 -0.04 7 1 0.00 0.00 0.01 -0.05 -0.02 -0.08 0.14 0.04 0.31 8 1 0.00 0.00 -0.01 -0.05 0.02 -0.08 0.14 -0.04 0.31 9 1 0.00 0.02 0.01 -0.08 0.03 0.02 0.30 -0.05 -0.12 10 1 0.26 0.01 -0.42 -0.25 -0.06 0.41 -0.24 0.02 0.05 11 1 0.15 -0.44 -0.09 -0.01 0.32 0.01 -0.25 -0.08 -0.09 12 1 -0.15 -0.44 0.09 -0.01 -0.32 0.01 -0.25 0.08 -0.09 13 1 -0.26 0.00 0.42 -0.25 0.06 0.41 -0.24 -0.02 0.05 14 1 -0.05 -0.17 0.05 -0.15 -0.18 0.18 -0.09 -0.03 -0.01 15 1 0.06 -0.17 -0.05 -0.15 0.18 0.18 -0.09 0.03 -0.01 16 1 0.00 0.02 -0.01 -0.08 -0.03 0.02 0.30 0.06 -0.12 31 32 33 A A A Frequencies -- 1605.6433 1609.5638 2704.6990 Red. masses -- 8.9487 7.0473 1.0872 Frc consts -- 13.5928 10.7570 4.6859 IR Inten -- 1.5972 0.1675 0.7457 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.15 -0.13 -0.20 0.18 0.20 0.00 -0.01 0.01 2 6 0.01 0.39 0.01 -0.01 0.00 -0.01 0.02 0.00 -0.05 3 6 0.01 -0.39 0.00 0.01 -0.02 0.01 -0.02 0.00 0.05 4 6 0.11 0.14 -0.12 0.20 0.19 -0.21 0.00 -0.01 -0.01 5 6 -0.14 -0.34 0.12 -0.25 -0.21 0.24 0.00 0.00 0.00 6 6 -0.15 0.35 0.13 0.24 -0.20 -0.23 0.00 0.00 0.00 7 1 -0.11 0.00 0.18 -0.06 0.03 -0.01 0.24 0.27 -0.33 8 1 -0.11 -0.01 0.18 0.05 0.03 0.02 -0.24 0.27 0.33 9 1 0.08 0.00 -0.19 0.00 0.02 0.01 -0.06 -0.26 0.39 10 1 0.05 -0.10 -0.04 0.02 0.16 -0.09 -0.01 0.09 0.00 11 1 0.12 0.14 -0.02 -0.09 -0.16 0.09 0.05 0.05 -0.14 12 1 0.11 -0.13 -0.01 0.09 -0.16 -0.09 -0.05 0.05 0.14 13 1 0.05 0.09 -0.05 -0.02 0.16 0.09 0.01 0.08 0.00 14 1 0.01 -0.03 0.07 0.08 0.37 0.00 0.02 -0.02 -0.03 15 1 0.01 0.02 0.07 -0.08 0.37 0.01 -0.02 -0.02 0.03 16 1 0.08 0.00 -0.19 0.00 0.02 -0.02 0.06 -0.26 -0.39 34 35 36 A A A Frequencies -- 2708.6830 2711.7437 2735.8221 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7169 4.8809 IR Inten -- 26.4813 10.0093 86.9544 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.06 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 4 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 5 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 6 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 7 1 0.03 0.03 -0.04 0.06 0.07 -0.09 0.24 0.29 -0.34 8 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 0.24 -0.29 -0.34 9 1 0.00 0.02 -0.02 -0.01 -0.07 0.10 0.06 0.27 -0.39 10 1 0.05 -0.35 0.01 0.05 -0.37 0.01 -0.01 0.06 0.00 11 1 -0.18 -0.16 0.53 -0.16 -0.16 0.49 0.01 0.01 -0.03 12 1 -0.18 0.16 0.53 0.17 -0.16 -0.49 0.01 -0.01 -0.03 13 1 0.05 0.36 0.01 -0.05 -0.37 -0.01 -0.01 -0.06 0.00 14 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 -0.02 0.02 0.02 15 1 0.09 0.08 -0.11 0.11 0.10 -0.14 -0.02 -0.02 0.02 16 1 0.00 -0.02 -0.02 0.02 -0.07 -0.10 0.06 -0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0944 2758.4463 2762.5942 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.9338 90.7671 28.2462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 3 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 4 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 5 6 -0.03 0.03 0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 6 6 0.03 0.03 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 7 1 -0.01 -0.01 0.02 -0.19 -0.20 0.28 -0.11 -0.12 0.16 8 1 0.01 -0.01 -0.02 -0.19 0.20 0.28 0.11 -0.11 -0.16 9 1 -0.01 -0.02 0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 10 1 0.02 -0.16 0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 11 1 -0.04 -0.03 0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 12 1 0.04 -0.03 -0.11 0.02 -0.03 -0.07 0.10 -0.13 -0.32 13 1 -0.02 -0.16 -0.01 0.03 0.28 0.03 0.06 0.50 0.05 14 1 0.37 -0.32 -0.47 -0.16 0.14 0.20 0.01 -0.01 -0.02 15 1 -0.37 -0.32 0.47 -0.16 -0.14 0.20 -0.02 -0.01 0.02 16 1 0.01 -0.02 -0.04 0.07 -0.21 -0.36 0.04 -0.13 -0.21 40 41 42 A A A Frequencies -- 2763.7600 2771.6679 2774.1517 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.1655 24.7048 140.7690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 2 6 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 3 6 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.04 0.00 4 6 -0.01 0.00 0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 5 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.07 -0.07 0.11 -0.12 -0.13 0.18 -0.21 -0.22 0.31 8 1 -0.07 0.07 0.11 -0.13 0.13 0.18 0.21 -0.22 -0.31 9 1 0.03 0.10 -0.16 0.04 0.12 -0.20 -0.07 -0.22 0.37 10 1 0.01 -0.10 0.01 -0.06 0.51 -0.05 0.03 -0.26 0.03 11 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 0.06 0.07 -0.18 12 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 -0.06 0.07 0.19 13 1 0.01 0.10 0.01 -0.06 -0.51 -0.05 -0.03 -0.26 -0.03 14 1 0.34 -0.29 -0.42 0.04 -0.03 -0.05 -0.04 0.03 0.05 15 1 0.34 0.29 -0.42 0.04 0.03 -0.04 0.04 0.03 -0.05 16 1 0.03 -0.10 -0.17 0.04 -0.11 -0.20 0.07 -0.22 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.22942 466.78302 734.87415 X 0.99964 -0.00068 -0.02685 Y 0.00068 1.00000 -0.00005 Z 0.02685 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21114 0.18555 0.11786 Rotational constants (GHZ): 4.39935 3.86634 2.45585 1 imaginary frequencies ignored. Zero-point vibrational energy 339294.8 (Joules/Mol) 81.09340 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.80 288.52 391.95 511.03 585.64 (Kelvin) 672.65 852.46 952.66 1025.93 1146.52 1241.92 1291.92 1329.71 1333.76 1373.53 1400.68 1490.01 1507.62 1571.56 1572.16 1629.28 1692.56 1795.31 1867.59 1879.19 1905.15 1911.03 1997.92 2077.20 2310.16 2315.80 3891.45 3897.19 3901.59 3936.23 3959.65 3968.78 3974.75 3976.43 3987.81 3991.38 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135648 Thermal correction to Enthalpy= 0.136592 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248508 Sum of electronic and thermal Enthalpies= 0.249452 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.120 24.775 77.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.814 11.931 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.143 Vibration 5 0.772 1.455 0.937 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128977D-45 -45.889487 -105.664449 Total V=0 0.356713D+14 13.552318 31.205366 Vib (Bot) 0.328618D-58 -58.483308 -134.662793 Vib (Bot) 1 0.139918D+01 0.145874 0.335888 Vib (Bot) 2 0.994121D+00 -0.002561 -0.005896 Vib (Bot) 3 0.708548D+00 -0.149631 -0.344537 Vib (Bot) 4 0.517695D+00 -0.285926 -0.658369 Vib (Bot) 5 0.435618D+00 -0.360894 -0.830990 Vib (Bot) 6 0.361545D+00 -0.441837 -1.017368 Vib (Bot) 7 0.253964D+00 -0.595228 -1.370564 Vib (V=0) 0.908860D+01 0.958497 2.207021 Vib (V=0) 1 0.198584D+01 0.297943 0.686040 Vib (V=0) 2 0.161278D+01 0.207575 0.477959 Vib (V=0) 3 0.136720D+01 0.135833 0.312767 Vib (V=0) 4 0.121973D+01 0.086263 0.198628 Vib (V=0) 5 0.116315D+01 0.065634 0.151129 Vib (V=0) 6 0.111702D+01 0.048061 0.110665 Vib (V=0) 7 0.106080D+01 0.025634 0.059024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134284D+06 5.128024 11.807711 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010776 0.000018884 -0.000039620 2 6 -0.000025222 0.000006734 -0.000001337 3 6 -0.000060323 0.000008951 0.000018389 4 6 0.000043441 -0.000015693 -0.000013347 5 6 -0.000015334 -0.000088446 -0.000002219 6 6 0.000036083 0.000086494 0.000025426 7 1 0.000016070 -0.000007268 0.000000679 8 1 0.000000902 -0.000003176 0.000006209 9 1 0.000008326 -0.000002839 -0.000003862 10 1 -0.000005159 -0.000001378 0.000001636 11 1 -0.000004883 -0.000006825 0.000007493 12 1 -0.000007887 0.000003948 0.000006346 13 1 -0.000007773 0.000000457 -0.000006947 14 1 0.000003123 -0.000001651 -0.000000158 15 1 -0.000004154 -0.000000765 0.000006886 16 1 0.000012013 0.000002573 -0.000005574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088446 RMS 0.000024016 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086951 RMS 0.000011644 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 --- -0.10209 0.00172 0.00750 0.00995 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02700 0.02799 Eigenvalues --- 0.03031 0.03067 0.03218 0.04148 0.04158 Eigenvalues --- 0.04302 0.04757 0.04799 0.05107 0.06054 Eigenvalues --- 0.06092 0.06244 0.07166 0.08997 0.10731 Eigenvalues --- 0.11014 0.12595 0.13266 0.25790 0.25891 Eigenvalues --- 0.25936 0.26064 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40471 0.56146 Eigenvalues --- 0.56690 0.64370 Eigenvalue 1 is -1.02D-01 should be greater than 0.000000 Eigenvector: R1 R8 R5 R14 D23 1 -0.59275 -0.59253 0.16033 -0.15747 0.15619 D21 D14 D36 R2 R11 1 -0.15611 0.13971 -0.13964 0.13655 0.13646 Angle between quadratic step and forces= 70.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027936 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99541 -0.00003 0.00000 0.00028 0.00028 3.99569 R2 2.60754 -0.00003 0.00000 -0.00003 -0.00003 2.60751 R3 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R4 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05142 R5 2.61125 -0.00001 0.00000 0.00005 0.00005 2.61130 R6 2.04617 0.00001 0.00000 0.00002 0.00002 2.04619 R7 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R8 3.99650 -0.00003 0.00000 -0.00081 -0.00081 3.99569 R9 2.04614 0.00000 0.00000 0.00005 0.00005 2.04619 R10 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 R11 2.60741 0.00000 0.00000 0.00010 0.00010 2.60751 R12 2.05141 0.00000 0.00000 0.00000 0.00000 2.05142 R13 2.04451 0.00000 0.00000 0.00002 0.00002 2.04454 R14 2.66672 -0.00009 0.00000 -0.00027 -0.00027 2.66645 R15 2.05916 0.00000 0.00000 0.00001 0.00001 2.05917 R16 2.05913 0.00000 0.00000 0.00005 0.00005 2.05917 A1 1.74421 0.00000 0.00000 -0.00017 -0.00017 1.74404 A2 1.78118 0.00000 0.00000 0.00018 0.00018 1.78136 A3 1.52559 0.00001 0.00000 -0.00014 -0.00014 1.52546 A4 2.11111 0.00000 0.00000 -0.00002 -0.00002 2.11110 A5 2.12506 0.00000 0.00000 0.00012 0.00012 2.12518 A6 1.97867 0.00000 0.00000 -0.00005 -0.00005 1.97862 A7 1.91793 -0.00001 0.00000 -0.00002 -0.00002 1.91791 A8 1.56442 0.00000 0.00000 -0.00035 -0.00035 1.56407 A9 1.57212 0.00001 0.00000 0.00004 0.00004 1.57216 A10 2.11007 0.00000 0.00000 0.00001 0.00001 2.11009 A11 2.10561 0.00000 0.00000 0.00010 0.00010 2.10571 A12 1.99325 0.00000 0.00000 0.00002 0.00002 1.99326 A13 1.91777 0.00000 0.00000 0.00013 0.00013 1.91791 A14 2.11029 0.00000 0.00000 -0.00020 -0.00020 2.11009 A15 2.10569 0.00000 0.00000 0.00002 0.00002 2.10571 A16 1.56381 0.00001 0.00000 0.00026 0.00026 1.56407 A17 1.57206 0.00001 0.00000 0.00010 0.00010 1.57216 A18 1.99328 0.00000 0.00000 -0.00002 -0.00002 1.99326 A19 1.74387 0.00000 0.00000 0.00016 0.00016 1.74404 A20 1.52526 0.00001 0.00000 0.00019 0.00019 1.52546 A21 1.78139 0.00000 0.00000 -0.00003 -0.00003 1.78137 A22 2.12518 -0.00001 0.00000 0.00000 0.00000 2.12518 A23 2.11127 0.00000 0.00000 -0.00017 -0.00017 2.11110 A24 1.97857 0.00000 0.00000 0.00005 0.00005 1.97862 A25 2.10677 0.00000 0.00000 0.00004 0.00004 2.10681 A26 2.09691 0.00000 0.00000 -0.00007 -0.00007 2.09684 A27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06550 A28 2.10662 0.00002 0.00000 0.00019 0.00019 2.10681 A29 2.09697 -0.00001 0.00000 -0.00013 -0.00013 2.09684 A30 2.06555 -0.00001 0.00000 -0.00005 -0.00005 2.06550 D1 0.90869 -0.00001 0.00000 0.00015 0.00015 0.90884 D2 3.05443 0.00000 0.00000 0.00001 0.00001 3.05444 D3 -1.23551 0.00000 0.00000 0.00003 0.00003 -1.23548 D4 3.08772 0.00000 0.00000 0.00013 0.00013 3.08786 D5 -1.04972 0.00000 0.00000 -0.00001 -0.00001 -1.04972 D6 0.94353 0.00000 0.00000 0.00001 0.00001 0.94354 D7 -1.21713 0.00000 0.00000 0.00007 0.00007 -1.21706 D8 0.92862 0.00000 0.00000 -0.00008 -0.00008 0.92855 D9 2.92187 0.00000 0.00000 -0.00006 -0.00006 2.92181 D10 -1.04091 0.00000 0.00000 0.00024 0.00024 -1.04067 D11 1.91838 0.00000 0.00000 0.00034 0.00034 1.91872 D12 -2.97176 -0.00001 0.00000 0.00014 0.00014 -2.97161 D13 -0.01247 0.00000 0.00000 0.00025 0.00025 -0.01222 D14 0.58439 0.00000 0.00000 0.00000 0.00000 0.58438 D15 -2.73951 0.00001 0.00000 0.00010 0.00010 -2.73941 D16 0.00042 0.00000 0.00000 -0.00042 -0.00042 0.00000 D17 1.78059 0.00001 0.00000 -0.00010 -0.00010 1.78050 D18 -1.78790 -0.00001 0.00000 -0.00064 -0.00064 -1.78855 D19 -1.78053 0.00000 0.00000 0.00003 0.00003 -1.78050 D20 -0.00035 0.00001 0.00000 0.00035 0.00035 0.00000 D21 2.71434 0.00000 0.00000 -0.00020 -0.00020 2.71414 D22 1.78888 0.00000 0.00000 -0.00033 -0.00033 1.78855 D23 -2.71413 0.00001 0.00000 -0.00001 -0.00001 -2.71414 D24 0.00056 0.00000 0.00000 -0.00056 -0.00056 0.00000 D25 -0.90932 0.00001 0.00000 0.00048 0.00048 -0.90884 D26 1.21654 0.00000 0.00000 0.00052 0.00052 1.21706 D27 -3.08846 0.00001 0.00000 0.00060 0.00060 -3.08786 D28 -3.05500 0.00001 0.00000 0.00055 0.00055 -3.05444 D29 -0.92914 0.00000 0.00000 0.00059 0.00059 -0.92855 D30 1.04904 0.00001 0.00000 0.00068 0.00068 1.04972 D31 1.23491 0.00000 0.00000 0.00057 0.00057 1.23548 D32 -2.92242 0.00000 0.00000 0.00061 0.00061 -2.92181 D33 -0.94424 0.00001 0.00000 0.00070 0.00070 -0.94354 D34 1.04070 0.00000 0.00000 -0.00002 -0.00002 1.04067 D35 -1.91885 0.00000 0.00000 0.00013 0.00013 -1.91872 D36 -0.58402 -0.00001 0.00000 -0.00036 -0.00036 -0.58438 D37 2.73961 -0.00001 0.00000 -0.00020 -0.00020 2.73941 D38 2.97162 0.00000 0.00000 -0.00001 -0.00001 2.97161 D39 0.01207 0.00000 0.00000 0.00015 0.00015 0.01222 D40 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D41 -2.96244 0.00000 0.00000 -0.00016 -0.00016 -2.96260 D42 2.96282 0.00000 0.00000 -0.00023 -0.00023 2.96260 D43 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000998 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-6.922937D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1143 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3818 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0828 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0833 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1149 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0828 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0833 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3798 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0856 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0819 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4112 -DE/DX = -0.0001 ! ! R15 R(5,14) 1.0897 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0896 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.9358 -DE/DX = 0.0 ! ! A2 A(2,1,10) 102.0543 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.4101 -DE/DX = 0.0 ! ! A4 A(6,1,10) 120.9579 -DE/DX = 0.0 ! ! A5 A(6,1,11) 121.7571 -DE/DX = 0.0 ! ! A6 A(10,1,11) 113.3692 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8893 -DE/DX = 0.0 ! ! A8 A(1,2,8) 89.6346 -DE/DX = 0.0 ! ! A9 A(1,2,9) 90.0756 -DE/DX = 0.0 ! ! A10 A(3,2,8) 120.8984 -DE/DX = 0.0 ! ! A11 A(3,2,9) 120.6425 -DE/DX = 0.0 ! ! A12 A(8,2,9) 114.2046 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.8804 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.9105 -DE/DX = 0.0 ! ! A15 A(2,3,16) 120.6473 -DE/DX = 0.0 ! ! A16 A(4,3,7) 89.5998 -DE/DX = 0.0 ! ! A17 A(4,3,16) 90.0722 -DE/DX = 0.0 ! ! A18 A(7,3,16) 114.2065 -DE/DX = 0.0 ! ! A19 A(3,4,5) 99.9166 -DE/DX = 0.0 ! ! A20 A(3,4,12) 87.3912 -DE/DX = 0.0 ! ! A21 A(3,4,13) 102.0661 -DE/DX = 0.0 ! ! A22 A(5,4,12) 121.764 -DE/DX = 0.0 ! ! A23 A(5,4,13) 120.9666 -DE/DX = 0.0 ! ! A24 A(12,4,13) 113.3639 -DE/DX = 0.0 ! ! A25 A(4,5,6) 120.709 -DE/DX = 0.0 ! ! A26 A(4,5,14) 120.144 -DE/DX = 0.0 ! ! A27 A(6,5,14) 118.3441 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.7002 -DE/DX = 0.0 ! ! A29 A(1,6,15) 120.1475 -DE/DX = 0.0 ! ! A30 A(5,6,15) 118.3471 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.0639 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 175.0062 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -70.7893 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 176.9135 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -60.1443 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 54.0603 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -69.7362 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) 53.2061 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 167.4107 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -59.64 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) 109.9149 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) -170.2691 -DE/DX = 0.0 ! ! D13 D(10,1,6,15) -0.7142 -DE/DX = 0.0 ! ! D14 D(11,1,6,5) 33.483 -DE/DX = 0.0 ! ! D15 D(11,1,6,15) -156.9621 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0239 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 102.0204 -DE/DX = 0.0 ! ! D18 D(1,2,3,16) -102.4394 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -102.0166 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) -0.0201 -DE/DX = 0.0 ! ! D21 D(8,2,3,16) 155.5201 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) 102.4953 -DE/DX = 0.0 ! ! D23 D(9,2,3,7) -155.5082 -DE/DX = 0.0 ! ! D24 D(9,2,3,16) 0.032 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -52.0999 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 69.7027 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -176.9558 -DE/DX = 0.0 ! ! D28 D(7,3,4,5) -175.0385 -DE/DX = 0.0 ! ! D29 D(7,3,4,12) -53.2359 -DE/DX = 0.0 ! ! D30 D(7,3,4,13) 60.1056 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 70.7549 -DE/DX = 0.0 ! ! D32 D(16,3,4,12) -167.4425 -DE/DX = 0.0 ! ! D33 D(16,3,4,13) -54.101 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 59.6275 -DE/DX = 0.0 ! ! D35 D(3,4,5,14) -109.9421 -DE/DX = 0.0 ! ! D36 D(12,4,5,6) -33.4622 -DE/DX = 0.0 ! ! D37 D(12,4,5,14) 156.9682 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 170.2613 -DE/DX = 0.0 ! ! D39 D(13,4,5,14) 0.6917 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) 0.0038 -DE/DX = 0.0 ! ! D41 D(4,5,6,15) -169.7353 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) 169.7573 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 11:31:18 2018.