Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7960. 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 08-Mar-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 -0.40877 -1.64184 0.00014 C 1.53157 -0.60499 -0.00047 C 1.53176 0.6047 0.00047 C -0.40839 1.64192 -0.00014 C -1.30385 0.70463 -0.00021 C -1.30402 -0.70435 0.00026 H -0.40901 -2.27429 -0.86294 H 2.07962 -0.92161 0.86226 H 2.07904 0.92044 0.86401 H -0.40725 2.27291 0.86401 H -2.25636 1.25434 -0.00279 H -2.25643 -1.25392 0.00033 H -0.40943 2.27566 -0.86227 H 2.07989 0.92114 -0.86227 H 2.07876 -0.92092 -0.86399 H -0.40864 -2.27415 0.86333 Add virtual bond connecting atoms C1 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C4 and C3 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.2963 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.07 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2097 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.07 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.07 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.07 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.07 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.2963 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.07 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.07 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.409 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.0998 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 105.5608 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 106.1736 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 106.1781 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 115.302 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 115.3017 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 107.5433 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.1275 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 108.1831 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 108.1858 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 107.17 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 107.2058 calculate D2E/DX2 analytically ! ! A12 A(8,2,15) 107.5416 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.1203 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 107.2048 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 107.169 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 108.1896 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 108.1869 calculate D2E/DX2 analytically ! ! A18 A(9,3,14) 107.544 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 105.5632 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 106.0734 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 106.2793 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 115.2886 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 115.3113 calculate D2E/DX2 analytically ! ! A24 A(10,4,13) 107.5441 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 136.3144 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 103.7025 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 119.9829 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 136.3137 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 103.6934 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 119.9929 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0578 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 121.9226 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -121.8574 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 122.9252 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -115.21 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) 1.01 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) -122.8116 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,8) -0.9468 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,15) 115.2733 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 0.0178 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 179.9876 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -116.8203 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 63.1494 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,5) 116.8613 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,12) -63.1689 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0832 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 122.3283 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -122.4613 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -122.4622 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,9) -0.0507 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 115.1597 calculate D2E/DX2 analytically ! ! D22 D(15,2,3,4) 122.3292 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,9) -115.2593 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,14) -0.0489 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0597 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 122.8609 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) -122.8747 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,5) -121.852 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,10) 0.9491 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,13) 115.2136 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) 121.921 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,10) -115.2778 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,13) -1.0134 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 0.0154 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,11) -179.8776 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,6) -116.6933 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,11) 63.4138 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 116.9909 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,11) -62.902 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) -0.0518 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,12) 179.9821 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,1) 179.8282 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,12) -0.1379 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408772 -1.641844 0.000142 2 6 0 1.531571 -0.604988 -0.000467 3 6 0 1.531760 0.604702 0.000468 4 6 0 -0.408390 1.641918 -0.000137 5 6 0 -1.303847 0.704628 -0.000209 6 6 0 -1.304016 -0.704350 0.000258 7 1 0 -0.409014 -2.274293 -0.862938 8 1 0 2.079616 -0.921613 0.862259 9 1 0 2.079037 0.920442 0.864005 10 1 0 -0.407253 2.272914 0.864007 11 1 0 -2.256362 1.254338 -0.002794 12 1 0 -2.256434 -1.253919 0.000330 13 1 0 -0.409434 2.275659 -0.862268 14 1 0 2.079891 0.921137 -0.862272 15 1 0 2.078757 -0.920918 -0.863992 16 1 0 -0.408643 -2.274145 0.863332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.968608 1.209690 0.000000 4 C 3.283762 2.968507 2.200000 0.000000 5 C 2.511392 3.123250 2.837367 1.296285 0.000000 6 C 1.296286 2.837327 3.123338 2.511398 1.408978 7 H 1.069999 2.701167 3.577805 4.010129 3.227847 8 H 2.730211 1.070000 1.836428 3.674995 3.851796 9 H 3.674338 1.836836 1.070000 2.730304 3.498192 10 H 4.008939 3.576126 2.699704 1.070001 2.002566 11 H 3.435326 4.219661 3.843424 1.888181 1.099760 12 H 1.887946 3.843188 4.219584 3.435279 2.177918 13 H 4.011307 3.578873 2.702711 1.069999 2.002813 14 H 3.675061 1.836415 1.070000 2.730265 3.498530 15 H 2.730250 1.070000 1.836849 3.674272 3.851043 16 H 1.070001 2.701234 3.577354 4.010128 3.228031 6 7 8 9 10 6 C 0.000000 7 H 2.002712 0.000000 8 H 3.498459 3.316523 0.000000 9 H 3.851111 4.402166 1.842056 0.000000 10 H 3.227127 4.864096 4.048398 2.830339 0.000000 11 H 2.177942 4.074773 4.927858 4.433792 2.282114 12 H 1.099603 2.280210 4.433360 4.926468 4.074796 13 H 3.228728 4.549952 4.403625 3.317999 1.726279 14 H 3.851882 4.050361 2.523833 1.726277 3.315603 15 H 3.498140 2.832072 1.726251 2.525189 4.400771 16 H 2.002710 1.726270 2.832098 4.048943 4.547059 11 12 13 14 15 11 H 0.000000 12 H 2.508259 0.000000 13 H 2.278801 4.075955 0.000000 14 H 4.433150 4.927339 2.833985 0.000000 15 H 4.926120 4.433038 4.050827 1.842056 0.000000 16 H 4.076080 2.280343 4.866047 4.402310 3.316931 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 -0.408772 -1.641844 0.000142 2 6 0 1.531571 -0.604988 -0.000467 3 6 0 1.531760 0.604702 0.000468 4 6 0 -0.408389 1.641918 -0.000137 5 6 0 -1.303847 0.704628 -0.000209 6 6 0 -1.304016 -0.704350 0.000258 7 1 0 -0.409015 -2.274293 -0.862938 8 1 0 2.079616 -0.921614 0.862259 9 1 0 2.079037 0.920441 0.864005 10 1 0 -0.407252 2.272914 0.864007 11 1 0 -2.256362 1.254339 -0.002794 12 1 0 -2.256434 -1.253918 0.000330 13 1 0 -0.409433 2.275659 -0.862268 14 1 0 2.079891 0.921136 -0.862272 15 1 0 2.078757 -0.920919 -0.863992 16 1 0 -0.408644 -2.274145 0.863332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2526918 3.7316230 2.0861401 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.772468032669 -3.102635175534 0.000268382192 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 2.894249488576 -1.143262507789 -0.000882461023 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 2.894607402110 1.142720297784 0.000884432911 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 -0.771744107000 3.102775689804 -0.000258851399 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 -2.463913185992 1.331554841809 -0.000394911681 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 -2.464233429434 -1.331027705346 0.000487590423 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 -0.772925741276 -4.297790578400 -1.630716448579 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 3.929904249382 -1.741597386797 1.629433406697 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 3.928811248076 1.739382085277 1.632732868525 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 -0.769595094411 4.295185320040 1.632736647977 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 -4.263905330235 2.370356789040 -0.005279853734 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 -4.264042956599 -2.369562011808 0.000623650705 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 -0.773716585393 4.300372619637 -1.629450332070 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 3.930425074628 1.740695444406 -1.629457890975 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 3.928280975067 -1.740284026598 -1.632708219923 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 -0.772224652788 -4.297510899164 1.631461082837 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 142.4492931129 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) = 0.370588040191 A.U. after 18 cycles NFock= 17 Conv=0.54D-08 -V/T= 1.0175 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 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= 48 RMS=1.74D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.58D-03 Max=3.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.66D-04 Max=8.02D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.11D-04 Max=2.68D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.21D-05 Max=7.37D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.68D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.21D-06 Max=1.32D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=2.78D-07 Max=1.96D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 32 RMS=3.49D-08 Max=3.04D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.15D-09 Max=5.95D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 -- -1.09753 -1.04486 -0.99726 -0.80522 -0.71076 Alpha occ. eigenvalues -- -0.63099 -0.60953 -0.60009 -0.54425 -0.51811 Alpha occ. eigenvalues -- -0.51590 -0.51026 -0.47566 -0.38950 -0.37562 Alpha occ. eigenvalues -- -0.32149 -0.28503 Alpha virt. eigenvalues -- -0.00011 0.04080 0.06218 0.19285 0.19287 Alpha virt. eigenvalues -- 0.20586 0.22149 0.22428 0.22630 0.22699 Alpha virt. eigenvalues -- 0.23166 0.23187 0.24284 0.24712 0.25346 Alpha virt. eigenvalues -- 0.25489 0.28568 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09753 -1.04486 -0.99726 -0.80522 -0.71076 1 1 C 1S 0.17095 0.32832 -0.45582 0.35128 0.07482 2 1PX -0.01098 -0.13046 0.12292 0.04342 0.16586 3 1PY 0.05419 0.08202 -0.02646 -0.17458 -0.06717 4 1PZ 0.00000 0.00001 -0.00003 0.00005 -0.00011 5 2 C 1S 0.52567 -0.21475 -0.04065 -0.01290 0.40329 6 1PX 0.05564 -0.07834 0.02230 -0.04774 0.08018 7 1PY 0.18736 -0.09121 0.03718 -0.04623 -0.30979 8 1PZ 0.00015 -0.00006 0.00000 0.00001 -0.00043 9 3 C 1S 0.52567 -0.21477 0.04058 -0.01292 -0.40329 10 1PX 0.05559 -0.07830 -0.02234 -0.04773 -0.08028 11 1PY -0.18738 0.09121 0.03721 0.04623 -0.30975 12 1PZ -0.00014 0.00007 0.00001 0.00005 -0.00045 13 4 C 1S 0.17091 0.32808 0.45603 0.35126 -0.07483 14 1PX -0.01098 -0.13040 -0.12300 0.04344 -0.16586 15 1PY -0.05419 -0.08197 -0.02649 0.17455 -0.06717 16 1PZ 0.00004 0.00002 0.00005 0.00020 -0.00038 17 5 C 1S 0.18483 0.46514 0.31310 -0.30542 0.13216 18 1PX 0.04839 0.04872 0.07423 0.17283 -0.04979 19 1PY -0.00564 -0.01597 0.24538 0.31609 0.08391 20 1PZ 0.00000 -0.00004 -0.00008 0.00011 -0.00026 21 6 C 1S 0.18486 0.46532 -0.31283 -0.30544 -0.13212 22 1PX 0.04840 0.04875 -0.07412 0.17277 0.04984 23 1PY 0.00560 0.01582 0.24542 -0.31613 0.08396 24 1PZ -0.00002 -0.00007 -0.00002 0.00012 -0.00013 25 7 H 1S 0.06747 0.12870 -0.20117 0.22132 0.06733 26 8 H 1S 0.22735 -0.10050 -0.02054 -0.00696 0.27310 27 9 H 1S 0.22728 -0.10046 0.02051 -0.00695 -0.27337 28 10 H 1S 0.06750 0.12857 0.20121 0.22131 -0.06755 29 11 H 1S 0.06486 0.18867 0.16526 -0.13607 0.10947 30 12 H 1S 0.06490 0.18880 -0.16521 -0.13608 -0.10951 31 13 H 1S 0.06741 0.12861 0.20128 0.22134 -0.06705 32 14 H 1S 0.22734 -0.10052 0.02050 -0.00700 -0.27308 33 15 H 1S 0.22727 -0.10045 -0.02054 -0.00697 0.27336 34 16 H 1S 0.06748 0.12868 -0.20116 0.22136 0.06726 6 7 8 9 10 O O O O O Eigenvalues -- -0.63099 -0.60953 -0.60009 -0.54425 -0.51811 1 1 C 1S -0.21890 0.00013 0.05226 -0.00003 -0.00148 2 1PX -0.17065 0.00050 0.09100 0.00054 -0.00726 3 1PY 0.30218 0.00094 0.28210 -0.00191 0.00767 4 1PZ 0.00007 0.14617 -0.00020 0.46398 0.52712 5 2 C 1S 0.16089 0.00031 0.02616 -0.00012 0.00098 6 1PX 0.07970 -0.00052 -0.21430 0.00089 -0.00526 7 1PY -0.11014 -0.00041 0.06392 -0.00077 0.01152 8 1PZ -0.00039 0.53371 -0.00213 -0.15773 0.05601 9 3 C 1S -0.16090 -0.00018 0.02613 -0.00020 0.00115 10 1PX -0.07967 -0.00087 -0.21433 0.00072 -0.00483 11 1PY -0.11011 -0.00071 -0.06387 0.00094 -0.01141 12 1PZ -0.00034 0.53371 -0.00214 -0.15774 -0.05601 13 4 C 1S 0.21887 0.00014 0.05231 -0.00011 -0.00176 14 1PX 0.17066 0.00028 0.09104 0.00028 -0.00754 15 1PY 0.30223 -0.00095 -0.28196 -0.00012 -0.00504 16 1PZ 0.00066 0.14617 0.00094 0.46393 -0.52710 17 5 C 1S -0.26895 0.00011 0.01717 0.00044 -0.00112 18 1PX 0.09981 0.00148 0.44705 -0.00062 -0.00043 19 1PY -0.14186 -0.00075 -0.18997 -0.00034 0.01338 20 1PZ 0.00062 0.08732 0.00086 0.32649 -0.15271 21 6 C 1S 0.26890 0.00010 0.01731 -0.00017 -0.00069 22 1PX -0.10000 0.00142 0.44710 -0.00160 0.00148 23 1PY -0.14200 0.00082 0.18979 0.00079 -0.01355 24 1PZ 0.00022 0.08732 0.00012 0.32651 0.15272 25 7 H 1S -0.22811 -0.07996 -0.08113 -0.26052 -0.31499 26 8 H 1S 0.12301 0.29446 -0.07047 -0.09084 0.02957 27 9 H 1S -0.12329 0.29411 -0.07034 -0.09097 -0.03849 28 10 H 1S 0.22829 0.07949 -0.08033 0.26148 -0.31434 29 11 H 1S -0.22451 -0.00119 -0.31587 -0.00008 0.00446 30 12 H 1S 0.22465 -0.00104 -0.31578 0.00069 0.00310 31 13 H 1S 0.22791 -0.07987 -0.08193 -0.26114 0.30666 32 14 H 1S -0.12302 -0.29489 -0.06811 0.09168 0.02982 33 15 H 1S 0.12334 -0.29452 -0.06794 0.09179 -0.03874 34 16 H 1S -0.22807 0.07940 -0.08130 0.26216 0.30605 11 12 13 14 15 O O O O O Eigenvalues -- -0.51590 -0.51026 -0.47566 -0.38950 -0.37562 1 1 C 1S -0.05242 -0.02235 -0.12033 0.00000 -0.01335 2 1PX -0.21465 -0.21809 0.00217 -0.00145 -0.24990 3 1PY 0.17621 0.23704 -0.38127 -0.00100 -0.17572 4 1PZ -0.01601 -0.00094 0.00051 -0.05275 -0.00031 5 2 C 1S 0.03642 -0.07168 0.00809 -0.00094 -0.13442 6 1PX -0.17073 0.33221 0.07754 0.00279 0.40186 7 1PY 0.36761 -0.30266 -0.00285 0.00215 0.37537 8 1PZ -0.00175 -0.00035 0.00041 0.50348 -0.00314 9 3 C 1S 0.03640 -0.07166 -0.00809 -0.00095 -0.13442 10 1PX -0.17087 0.33231 -0.07753 0.00279 0.40174 11 1PY -0.36756 0.30256 -0.00272 -0.00215 -0.37548 12 1PZ 0.00132 0.00035 -0.00006 -0.50346 0.00319 13 4 C 1S -0.05240 -0.02235 0.12033 -0.00001 -0.01336 14 1PX -0.21472 -0.21817 -0.00215 -0.00131 -0.24987 15 1PY -0.17644 -0.23703 -0.38122 0.00108 0.17578 16 1PZ 0.01818 0.00110 -0.00242 0.05274 -0.00051 17 5 C 1S -0.02962 0.01614 -0.00435 0.00021 0.03032 18 1PX -0.01755 0.19431 0.44930 0.00076 0.13954 19 1PY 0.40844 0.26160 -0.00412 -0.00100 -0.15514 20 1PZ 0.00548 0.00043 -0.00047 0.01928 0.00177 21 6 C 1S -0.02970 0.01611 0.00435 0.00018 0.03033 22 1PX -0.01783 0.19423 -0.44927 0.00097 0.13957 23 1PY -0.40840 -0.26164 -0.00385 0.00101 0.15511 24 1PZ -0.00409 -0.00012 -0.00011 -0.01927 0.00138 25 7 H 1S -0.10670 -0.12214 0.10339 0.03452 0.07150 26 8 H 1S -0.14565 0.15932 0.03340 0.34671 -0.05831 27 9 H 1S -0.14346 0.15937 -0.03311 -0.34759 -0.05391 28 10 H 1S -0.10556 -0.12201 -0.10478 0.03455 0.07034 29 11 H 1S 0.13105 -0.03569 -0.32944 -0.00092 -0.15853 30 12 H 1S 0.13117 -0.03565 0.32935 -0.00107 -0.15850 31 13 H 1S -0.12701 -0.12347 -0.10254 -0.03360 0.07198 32 14 H 1S -0.14541 0.15932 -0.03307 0.34670 -0.05833 33 15 H 1S -0.14319 0.15936 0.03284 -0.34759 -0.05393 34 16 H 1S -0.12569 -0.12331 0.10399 -0.03364 0.07081 16 17 18 19 20 O O V V V Eigenvalues -- -0.32149 -0.28503 -0.00011 0.04080 0.06218 1 1 C 1S 0.00026 0.07445 0.13500 0.00078 0.08341 2 1PX 0.00173 0.49386 0.50560 0.00243 0.34204 3 1PY 0.00089 0.19172 0.23530 0.00129 0.14778 4 1PZ -0.21645 0.00053 -0.00041 0.02412 -0.00019 5 2 C 1S 0.00059 0.04791 -0.11491 -0.00113 -0.15882 6 1PX -0.00248 -0.35217 0.31029 0.00358 0.48721 7 1PY -0.00133 -0.08514 0.17497 0.00171 0.23978 8 1PZ 0.00878 0.00001 -0.00015 -0.00230 -0.00008 9 3 C 1S 0.00045 -0.04790 -0.11491 0.00073 0.15883 10 1PX -0.00037 0.35212 0.31027 -0.00240 -0.48715 11 1PY 0.00091 -0.08525 -0.17508 0.00109 0.23993 12 1PZ 0.00878 -0.00004 0.00018 0.00230 -0.00011 13 4 C 1S -0.00038 -0.07447 0.13501 -0.00002 -0.08341 14 1PX -0.00171 -0.49383 0.50551 0.00002 -0.34200 15 1PY 0.00063 0.19185 -0.23540 -0.00004 0.14784 16 1PZ -0.21645 0.00126 -0.00084 -0.02413 0.00066 17 5 C 1S 0.00002 -0.05898 -0.01739 0.00012 -0.05772 18 1PX -0.00046 0.14163 -0.03124 -0.00111 -0.01149 19 1PY 0.00079 0.04176 0.07103 0.00089 0.05615 20 1PZ 0.61759 -0.00116 -0.00079 0.67585 -0.00384 21 6 C 1S 0.00018 0.05898 -0.01738 0.00005 0.05774 22 1PX -0.00068 -0.14164 -0.03128 0.00006 0.01148 23 1PY 0.00003 0.04180 -0.07103 -0.00011 0.05613 24 1PZ 0.61764 -0.00283 0.00230 -0.67581 0.00343 25 7 H 1S 0.18891 -0.03496 -0.02450 -0.14602 0.01040 26 8 H 1S 0.00520 -0.10411 -0.04498 -0.00039 0.10254 27 9 H 1S 0.00589 0.10387 -0.04470 0.00018 -0.10236 28 10 H 1S -0.18931 0.03459 -0.02460 -0.14631 -0.00899 29 11 H 1S -0.00055 -0.17595 0.13817 -0.00035 -0.07951 30 12 H 1S 0.00068 0.17592 0.13815 0.00049 0.07948 31 13 H 1S 0.18899 0.03389 -0.02537 0.14574 -0.01027 32 14 H 1S -0.00486 0.10416 -0.04500 -0.00167 -0.10251 33 15 H 1S -0.00556 -0.10393 -0.04475 0.00147 0.10232 34 16 H 1S -0.18941 -0.03351 -0.02548 0.14601 0.00886 21 22 23 24 25 V V V V V Eigenvalues -- 0.19285 0.19287 0.20586 0.22149 0.22428 1 1 C 1S -0.15845 -0.08511 0.00007 0.03457 0.00019 2 1PX 0.11805 -0.13945 -0.00004 -0.06194 0.00011 3 1PY -0.29672 0.14773 0.00024 0.08608 0.00185 4 1PZ 0.00003 -0.00004 0.06286 0.00063 0.46138 5 2 C 1S -0.00104 0.01325 -0.00014 0.06347 -0.00023 6 1PX -0.02020 -0.04063 0.00044 -0.29329 0.00083 7 1PY -0.00832 0.00601 -0.00049 0.47539 -0.00092 8 1PZ 0.00010 -0.00002 0.43122 0.00043 -0.06510 9 3 C 1S 0.00223 -0.01310 0.00020 -0.06340 0.00020 10 1PX -0.02950 0.03449 -0.00035 0.29348 -0.00066 11 1PY 0.00664 0.00784 -0.00046 0.47534 -0.00093 12 1PZ 0.00017 -0.00003 0.43121 0.00051 -0.06518 13 4 C 1S -0.17435 0.04397 0.00007 -0.03457 -0.00035 14 1PX 0.08048 0.16403 0.00004 0.06198 -0.00012 15 1PY 0.25175 0.21549 -0.00019 0.08610 -0.00074 16 1PZ 0.00130 -0.00030 0.06284 0.00098 0.46068 17 5 C 1S 0.02814 -0.22437 -0.00013 0.13233 -0.00281 18 1PX 0.44132 0.11084 -0.00012 0.08452 0.00404 19 1PY -0.05671 0.55816 0.00013 -0.04374 -0.00131 20 1PZ 0.00056 0.00000 -0.01100 -0.00014 -0.06466 21 6 C 1S -0.02710 0.22450 0.00008 -0.13230 0.00187 22 1PX 0.45479 0.00007 -0.00030 -0.08453 -0.00492 23 1PY -0.08111 0.55514 0.00015 -0.04374 -0.00071 24 1PZ -0.00006 -0.00017 -0.01101 -0.00001 -0.06489 25 7 H 1S -0.06661 0.17778 0.05510 0.02112 0.37069 26 8 H 1S 0.00787 0.00826 -0.38993 0.26829 0.05359 27 9 H 1S 0.00952 -0.00598 -0.38980 -0.26852 0.05475 28 10 H 1S -0.02231 -0.18832 -0.05501 -0.02138 -0.36907 29 11 H 1S 0.41840 0.04397 -0.00009 -0.00321 0.00535 30 12 H 1S 0.41615 0.05920 -0.00025 0.00320 -0.00536 31 13 H 1S -0.02038 -0.18916 0.05499 -0.01986 0.36940 32 14 H 1S 0.00989 -0.00610 0.38984 -0.26830 -0.05370 33 15 H 1S 0.00804 0.00819 0.38973 0.26841 -0.05473 34 16 H 1S -0.06668 0.17795 -0.05492 0.02009 -0.36888 26 27 28 29 30 V V V V V Eigenvalues -- 0.22630 0.22699 0.23166 0.23187 0.24284 1 1 C 1S -0.01130 0.00073 0.15086 -0.14844 -0.04627 2 1PX 0.07212 -0.00486 -0.15799 -0.13945 -0.04897 3 1PY 0.00575 0.00281 0.36971 0.35833 0.06318 4 1PZ -0.02686 -0.46227 0.00066 0.00098 -0.00020 5 2 C 1S -0.00763 0.00009 -0.01927 -0.08262 0.36345 6 1PX 0.01173 -0.00011 0.11570 -0.04265 0.20630 7 1PY 0.01351 -0.00121 -0.11924 0.04110 -0.22397 8 1PZ -0.00211 -0.05864 0.00029 0.00022 0.00183 9 3 C 1S 0.00737 -0.00037 0.02048 -0.08237 0.36350 10 1PX -0.01184 0.00009 -0.11511 -0.04435 0.20633 11 1PY 0.01339 -0.00140 -0.11859 -0.04288 0.22380 12 1PZ 0.00332 0.05850 -0.00033 -0.00006 -0.00188 13 4 C 1S 0.01104 -0.00163 -0.14863 -0.15068 -0.04627 14 1PX -0.07299 0.00407 0.16020 -0.13684 -0.04896 15 1PY 0.00390 -0.00104 0.37513 -0.35263 -0.06315 16 1PZ 0.01737 0.46341 -0.00259 -0.00289 -0.00021 17 5 C 1S -0.28074 0.01373 0.39960 -0.25513 -0.04659 18 1PX 0.36364 -0.01637 0.30961 0.02942 0.02085 19 1PY -0.13475 0.00590 -0.06368 -0.17382 -0.03580 20 1PZ -0.00513 -0.13877 0.00069 0.00108 0.00010 21 6 C 1S 0.27936 -0.01562 -0.39564 -0.26237 -0.04668 22 1PX -0.36391 0.01574 -0.30999 0.02630 0.02094 23 1PY -0.13368 0.00718 -0.06627 0.17334 0.03583 24 1PZ 0.00714 0.13858 -0.00025 -0.00049 0.00000 25 7 H 1S -0.00561 -0.35770 0.08738 0.28071 0.06517 26 8 H 1S 0.00825 0.04587 -0.07680 0.07669 -0.35630 27 9 H 1S -0.00902 -0.04557 0.07553 0.07797 -0.35322 28 10 H 1S -0.02754 -0.35791 -0.08894 0.28060 0.06545 29 11 H 1S 0.51399 -0.02400 -0.00201 0.23514 0.04985 30 12 H 1S -0.51309 0.02490 -0.00154 0.23732 0.04999 31 13 H 1S -0.00087 0.36087 -0.09333 0.27668 0.06516 32 14 H 1S -0.00372 0.04710 0.07519 0.07799 -0.35631 33 15 H 1S 0.00494 -0.04703 -0.07619 0.07697 -0.35329 34 16 H 1S 0.03633 0.35925 0.08641 0.27926 0.06547 31 32 33 34 V V V V Eigenvalues -- 0.24712 0.25346 0.25489 0.28568 1 1 C 1S -0.00016 0.42942 0.40223 0.01168 2 1PX -0.00012 -0.09817 -0.17139 -0.00406 3 1PY 0.00022 -0.14001 0.00187 -0.01540 4 1PZ 0.06146 0.00003 0.00000 -0.00001 5 2 C 1S 0.00151 -0.01729 0.00601 0.52659 6 1PX 0.00071 0.01283 0.01227 0.13501 7 1PY -0.00072 0.00139 -0.00157 0.29217 8 1PZ -0.48982 0.00003 -0.00007 0.00021 9 3 C 1S 0.00158 0.01732 0.00591 -0.52656 10 1PX 0.00065 -0.01277 0.01233 -0.13490 11 1PY 0.00062 0.00140 0.00156 0.29224 12 1PZ 0.48983 -0.00004 0.00008 0.00027 13 4 C 1S -0.00022 -0.42739 0.40441 -0.01168 14 1PX -0.00016 0.09725 -0.17185 0.00406 15 1PY -0.00004 -0.14009 -0.00108 -0.01540 16 1PZ -0.06147 -0.00060 0.00028 0.00004 17 5 C 1S -0.00006 0.00092 -0.29025 -0.00604 18 1PX 0.00019 0.14531 -0.04517 0.00016 19 1PY -0.00011 0.26166 -0.26066 0.00659 20 1PZ 0.01578 0.00007 0.00024 -0.00001 21 6 C 1S -0.00012 -0.00246 -0.29048 0.00604 22 1PX -0.00002 -0.14545 -0.04414 -0.00016 23 1PY 0.00002 0.26305 0.25943 0.00658 24 1PZ -0.01577 -0.00008 -0.00002 0.00001 25 7 H 1S 0.04341 -0.31400 -0.23332 -0.00681 26 8 H 1S 0.35366 0.01355 -0.00462 -0.24350 27 9 H 1S -0.35668 -0.01359 -0.00462 0.24338 28 10 H 1S 0.04341 0.31302 -0.23490 0.00675 29 11 H 1S 0.00022 0.00865 0.20986 0.00276 30 12 H 1S 0.00005 -0.00750 0.21030 -0.00276 31 13 H 1S -0.04298 0.31262 -0.23485 0.00687 32 14 H 1S 0.35369 -0.01360 -0.00455 0.24352 33 15 H 1S -0.35670 0.01360 -0.00470 -0.24345 34 16 H 1S -0.04296 -0.31395 -0.23322 -0.00680 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09576 2 1PX 0.05004 0.99820 3 1PY -0.04311 -0.02194 1.03310 4 1PZ 0.00002 0.00026 0.00008 1.12879 5 2 C 1S 0.06752 0.24717 0.12454 -0.00011 1.08075 6 1PX -0.21035 -0.63897 -0.31300 0.00027 -0.02994 7 1PY -0.10073 -0.32644 -0.14551 0.00016 -0.08658 8 1PZ 0.00008 0.00023 0.00011 0.01185 -0.00008 9 3 C 1S 0.00324 0.01470 0.00972 -0.00008 0.31060 10 1PX 0.01832 0.04626 0.00293 0.00016 -0.14210 11 1PY 0.01260 0.04614 0.03064 -0.00011 -0.50644 12 1PZ -0.00004 -0.00012 -0.00006 -0.00012 -0.00035 13 4 C 1S -0.02983 -0.07083 -0.04731 0.00006 0.00324 14 1PX -0.07081 -0.26434 -0.13358 0.00021 0.01468 15 1PY 0.04732 0.13366 0.08158 -0.00011 -0.00972 16 1PZ 0.00016 0.00046 0.00028 0.00510 -0.00004 17 5 C 1S 0.00176 -0.00395 -0.01697 -0.00005 -0.02042 18 1PX 0.00026 0.04515 0.01679 0.00010 -0.01100 19 1PY -0.00243 -0.03713 0.01108 -0.00004 0.02284 20 1PZ -0.00003 0.00003 -0.00008 -0.10206 0.00016 21 6 C 1S 0.31297 -0.31250 0.41540 0.00006 0.00177 22 1PX 0.41196 -0.17366 0.46701 0.00002 -0.02458 23 1PY -0.28140 0.39288 -0.19315 -0.00009 -0.01077 24 1PZ -0.00018 -0.00134 -0.00043 0.22431 0.00008 25 7 H 1S 0.53360 0.05416 -0.44749 -0.67894 -0.00865 26 8 H 1S -0.00861 -0.03037 -0.01046 -0.00156 0.51262 27 9 H 1S 0.02686 0.08751 0.04205 -0.00042 0.00816 28 10 H 1S 0.00695 0.01998 0.00953 0.01638 0.00004 29 11 H 1S 0.02662 -0.10313 0.01693 0.00012 0.01187 30 12 H 1S -0.00758 -0.05998 -0.03204 0.00009 0.05099 31 13 H 1S 0.00695 0.02010 0.00954 -0.01637 0.00012 32 14 H 1S 0.02697 0.08784 0.04222 0.00037 0.00818 33 15 H 1S -0.00864 -0.03046 -0.01052 0.00153 0.51271 34 16 H 1S 0.53368 0.05514 -0.44718 0.67898 -0.00869 6 7 8 9 10 6 1PX 1.00361 7 1PY -0.01892 1.06832 8 1PZ 0.00005 -0.00005 1.13288 9 3 C 1S -0.14195 0.50647 0.00035 1.08075 10 1PX 0.43037 -0.00705 -0.00004 -0.02989 1.00356 11 1PY 0.00673 -0.60137 -0.00050 0.08659 0.01896 12 1PZ 0.00003 -0.00051 0.10636 0.00009 -0.00009 13 4 C 1S 0.01832 -0.01261 0.00004 0.06752 -0.21034 14 1PX 0.04627 -0.04614 0.00011 0.24713 -0.63880 15 1PY -0.00293 0.03065 -0.00005 -0.12459 0.31310 16 1PZ 0.00005 0.00014 -0.00012 -0.00035 0.00086 17 5 C 1S 0.04787 0.01675 -0.00001 0.00177 -0.01849 18 1PX 0.01805 0.01235 -0.00002 -0.02457 0.05573 19 1PY -0.06564 -0.03652 0.00003 0.01078 -0.00915 20 1PZ -0.00060 -0.00023 0.00334 0.00004 0.00010 21 6 C 1S -0.01850 -0.00468 0.00000 -0.02042 0.04787 22 1PX 0.05576 0.03688 -0.00002 -0.01101 0.01807 23 1PY 0.00915 0.01737 -0.00002 -0.02283 0.06562 24 1PZ 0.00007 -0.00016 -0.00124 0.00044 -0.00135 25 7 H 1S 0.02205 0.01193 0.00019 0.00017 0.01047 26 8 H 1S 0.32278 -0.33036 0.69633 0.00818 0.04067 27 9 H 1S 0.04049 0.03079 -0.01018 0.51273 0.32214 28 10 H 1S 0.01091 0.01433 -0.00122 -0.00863 0.02187 29 11 H 1S -0.00791 -0.01312 0.00003 0.05100 -0.13188 30 12 H 1S -0.13188 -0.06457 0.00005 0.01187 -0.00792 31 13 H 1S 0.01057 0.01427 0.00120 -0.00871 0.02222 32 14 H 1S 0.04067 0.03089 0.01010 0.51262 0.32290 33 15 H 1S 0.32209 -0.32960 -0.69699 0.00816 0.04048 34 16 H 1S 0.02206 0.01201 -0.00022 -0.00001 0.01100 11 12 13 14 15 11 1PY 1.06829 12 1PZ -0.00004 1.13287 13 4 C 1S 0.10080 -0.00012 1.09576 14 1PX 0.32658 -0.00029 0.05007 0.99828 15 1PY -0.14566 0.00012 0.04309 0.02192 1.03311 16 1PZ -0.00046 0.01185 -0.00010 0.00015 -0.00004 17 5 C 1S 0.00468 0.00000 0.31299 -0.31262 -0.41535 18 1PX -0.03689 0.00003 0.41200 -0.17382 -0.46699 19 1PY 0.01737 -0.00003 0.28132 -0.39290 -0.19297 20 1PZ 0.00004 -0.00124 -0.00018 -0.00141 0.00049 21 6 C 1S -0.01676 0.00002 0.00176 -0.00394 0.01698 22 1PX -0.01237 0.00002 0.00026 0.04517 -0.01680 23 1PY -0.03654 0.00003 0.00243 0.03712 0.01109 24 1PZ 0.00062 0.00334 -0.00011 -0.00004 0.00007 25 7 H 1S -0.01418 0.00121 0.00692 0.02000 -0.00951 26 8 H 1S -0.03090 -0.01010 0.02697 0.08783 -0.04223 27 9 H 1S 0.32952 0.69699 -0.00867 -0.03050 0.01052 28 10 H 1S -0.01189 -0.00016 0.53355 0.05561 0.44634 29 11 H 1S 0.06461 -0.00005 -0.00760 -0.05991 0.03205 30 12 H 1S 0.01312 -0.00003 0.02662 -0.10311 -0.01690 31 13 H 1S -0.01206 0.00025 0.53373 0.05385 0.44831 32 14 H 1S 0.33025 -0.69633 -0.00859 -0.03035 0.01048 33 15 H 1S -0.03081 0.01018 0.02687 0.08752 -0.04209 34 16 H 1S -0.01442 -0.00120 0.00698 0.02007 -0.00957 16 17 18 19 20 16 1PZ 1.12880 17 5 C 1S -0.00004 1.07497 18 1PX -0.00050 -0.05221 1.06373 19 1PY 0.00016 0.00551 -0.01079 0.96986 20 1PZ 0.22432 0.00010 0.00010 0.00004 1.03874 21 6 C 1S -0.00004 0.31006 0.02990 -0.48897 0.00038 22 1PX -0.00004 0.03001 0.10421 -0.02673 -0.00018 23 1PY -0.00010 0.48896 0.02657 -0.61318 0.00062 24 1PZ -0.10208 0.00034 -0.00110 0.00061 0.94393 25 7 H 1S -0.01642 0.03163 0.00041 -0.04177 0.14536 26 8 H 1S -0.00052 0.00782 -0.00613 -0.00290 0.00131 27 9 H 1S -0.00153 -0.00238 0.00466 0.01331 -0.00437 28 10 H 1S 0.67956 -0.00367 -0.00212 0.01100 0.04731 29 11 H 1S 0.00002 0.53003 -0.74457 0.31611 -0.00172 30 12 H 1S 0.00008 -0.02349 0.00960 0.01374 0.00002 31 13 H 1S -0.67835 -0.00387 -0.00201 0.01091 -0.04703 32 14 H 1S 0.00157 -0.00239 0.00462 0.01336 0.00463 33 15 H 1S 0.00027 0.00782 -0.00609 -0.00292 -0.00145 34 16 H 1S 0.01634 0.03148 0.00077 -0.04192 -0.14532 21 22 23 24 25 21 6 C 1S 1.07494 22 1PX -0.05221 1.06377 23 1PY -0.00547 0.01076 0.96987 24 1PZ -0.00008 0.00024 -0.00001 1.03885 25 7 H 1S -0.00380 -0.00202 -0.01094 -0.04710 0.85482 26 8 H 1S -0.00239 0.00463 -0.01336 -0.00426 0.00761 27 9 H 1S 0.00782 -0.00610 0.00292 0.00129 -0.00295 28 10 H 1S 0.03145 0.00063 0.04170 -0.14552 -0.02276 29 11 H 1S -0.02350 0.00960 -0.01374 -0.00024 -0.00158 30 12 H 1S 0.53006 -0.74460 -0.31598 -0.00047 0.00948 31 13 H 1S 0.03166 0.00057 0.04199 0.14516 0.02819 32 14 H 1S 0.00783 -0.00613 0.00290 -0.00147 -0.00378 33 15 H 1S -0.00238 0.00464 -0.01332 0.00473 -0.00288 34 16 H 1S -0.00375 -0.00211 -0.01095 0.04719 0.02239 26 27 28 29 30 26 8 H 1S 0.86992 27 9 H 1S -0.02544 0.86996 28 10 H 1S -0.00373 -0.00295 0.85474 29 11 H 1S 0.01826 -0.00683 0.00971 0.86176 30 12 H 1S -0.00681 0.01819 -0.00153 -0.05497 0.86175 31 13 H 1S -0.00300 0.00763 0.02239 0.00946 -0.00152 32 14 H 1S 0.08083 0.00280 0.00752 -0.00681 0.01825 33 15 H 1S 0.00281 0.08097 -0.00290 0.01819 -0.00683 34 16 H 1S -0.00299 -0.00373 0.02825 -0.00147 0.00971 31 32 33 34 31 13 H 1S 0.85484 32 14 H 1S -0.00293 0.86992 33 15 H 1S -0.00378 -0.02545 0.86995 34 16 H 1S -0.02270 -0.00294 0.00754 0.85478 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09576 2 1PX 0.00000 0.99820 3 1PY 0.00000 0.00000 1.03310 4 1PZ 0.00000 0.00000 0.00000 1.12879 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08075 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 1.00361 7 1PY 0.00000 1.06832 8 1PZ 0.00000 0.00000 1.13288 9 3 C 1S 0.00000 0.00000 0.00000 1.08075 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00356 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 1.06829 12 1PZ 0.00000 1.13287 13 4 C 1S 0.00000 0.00000 1.09576 14 1PX 0.00000 0.00000 0.00000 0.99828 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03311 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 1.12880 17 5 C 1S 0.00000 1.07497 18 1PX 0.00000 0.00000 1.06373 19 1PY 0.00000 0.00000 0.00000 0.96986 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.03874 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 1.07494 22 1PX 0.00000 1.06377 23 1PY 0.00000 0.00000 0.96987 24 1PZ 0.00000 0.00000 0.00000 1.03885 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85482 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 0.86992 27 9 H 1S 0.00000 0.86996 28 10 H 1S 0.00000 0.00000 0.85474 29 11 H 1S 0.00000 0.00000 0.00000 0.86176 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86175 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 0.85484 32 14 H 1S 0.00000 0.86992 33 15 H 1S 0.00000 0.00000 0.86995 34 16 H 1S 0.00000 0.00000 0.00000 0.85478 Gross orbital populations: 1 1 1 C 1S 1.09576 2 1PX 0.99820 3 1PY 1.03310 4 1PZ 1.12879 5 2 C 1S 1.08075 6 1PX 1.00361 7 1PY 1.06832 8 1PZ 1.13288 9 3 C 1S 1.08075 10 1PX 1.00356 11 1PY 1.06829 12 1PZ 1.13287 13 4 C 1S 1.09576 14 1PX 0.99828 15 1PY 1.03311 16 1PZ 1.12880 17 5 C 1S 1.07497 18 1PX 1.06373 19 1PY 0.96986 20 1PZ 1.03874 21 6 C 1S 1.07494 22 1PX 1.06377 23 1PY 0.96987 24 1PZ 1.03885 25 7 H 1S 0.85482 26 8 H 1S 0.86992 27 9 H 1S 0.86996 28 10 H 1S 0.85474 29 11 H 1S 0.86176 30 12 H 1S 0.86175 31 13 H 1S 0.85484 32 14 H 1S 0.86992 33 15 H 1S 0.86995 34 16 H 1S 0.85478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.255848 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.285560 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.285472 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.255951 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.147295 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.147434 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 0.854822 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869918 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869962 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854738 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861763 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861754 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 0.854836 0.000000 0.000000 0.000000 14 H 0.000000 0.869916 0.000000 0.000000 15 H 0.000000 0.000000 0.869953 0.000000 16 H 0.000000 0.000000 0.000000 0.854776 Mulliken charges: 1 1 C -0.255848 2 C -0.285560 3 C -0.285472 4 C -0.255951 5 C -0.147295 6 C -0.147434 7 H 0.145178 8 H 0.130082 9 H 0.130038 10 H 0.145262 11 H 0.138237 12 H 0.138246 13 H 0.145164 14 H 0.130084 15 H 0.130047 16 H 0.145224 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034553 2 C -0.025431 3 C -0.025350 4 C 0.034474 5 C -0.009058 6 C -0.009188 APT charges: 1 1 C -0.255848 2 C -0.285560 3 C -0.285472 4 C -0.255951 5 C -0.147295 6 C -0.147434 7 H 0.145178 8 H 0.130082 9 H 0.130038 10 H 0.145262 11 H 0.138237 12 H 0.138246 13 H 0.145164 14 H 0.130084 15 H 0.130047 16 H 0.145224 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034553 2 C -0.025431 3 C -0.025350 4 C 0.034474 5 C -0.009058 6 C -0.009188 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0454 Y= -0.0002 Z= 0.0006 Tot= 0.0455 N-N= 1.424492931129D+02 E-N=-2.421549547317D+02 KE=-2.113834286923D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.097530 -1.108906 2 O -1.044858 -1.053163 3 O -0.997263 -0.996577 4 O -0.805218 -0.801205 5 O -0.710756 -0.738001 6 O -0.630993 -0.651340 7 O -0.609531 -0.616879 8 O -0.600092 -0.588583 9 O -0.544253 -0.544908 10 O -0.518113 -0.532941 11 O -0.515902 -0.476124 12 O -0.510255 -0.475057 13 O -0.475656 -0.472954 14 O -0.389501 -0.430438 15 O -0.375615 -0.390264 16 O -0.321487 -0.353906 17 O -0.285032 -0.337925 18 V -0.000110 -0.278005 19 V 0.040800 -0.258166 20 V 0.062179 -0.248490 21 V 0.192847 -0.202109 22 V 0.192874 -0.164224 23 V 0.205862 -0.241878 24 V 0.221490 -0.169627 25 V 0.224280 -0.214115 26 V 0.226304 -0.221872 27 V 0.226992 -0.207831 28 V 0.231658 -0.159170 29 V 0.231870 -0.201506 30 V 0.242844 -0.227263 31 V 0.247121 -0.195104 32 V 0.253461 -0.195564 33 V 0.254889 -0.190764 34 V 0.285677 -0.165624 Total kinetic energy from orbitals=-2.113834286923D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.232 0.002 83.964 0.016 -0.021 17.906 Calling FoFJK, ICntrl= 100147 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 0.180763304 -0.079210302 0.000048984 2 6 -0.053252361 -0.389321182 -0.000250270 3 6 -0.053144709 0.389317314 0.000198972 4 6 0.180752624 0.079169311 0.000219549 5 6 -0.124733575 -0.190365207 -0.000140556 6 6 -0.124625817 0.190418995 -0.000012891 7 1 0.016940642 -0.006959061 -0.015424584 8 1 -0.005948254 -0.044212956 0.024855650 9 1 -0.005998270 0.044135198 0.024879297 10 1 0.016999755 0.006941248 0.015421795 11 1 -0.024885629 -0.014016947 0.000012905 12 1 -0.024971427 0.014000807 -0.000071838 13 1 0.016993690 0.006940000 -0.015426950 14 1 -0.005931630 0.044217335 -0.024855908 15 1 -0.006006699 -0.044128379 -0.024880165 16 1 0.017048355 -0.006926174 0.015426010 ------------------------------------------------------------------- Cartesian Forces: Max 0.389321182 RMS 0.102533862 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.435398031 RMS 0.058906922 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04937 -0.01423 -0.01229 -0.00148 0.00477 Eigenvalues --- 0.00901 0.01880 0.01914 0.02491 0.02655 Eigenvalues --- 0.02842 0.02982 0.03108 0.03208 0.03515 Eigenvalues --- 0.03541 0.04813 0.04908 0.05366 0.05606 Eigenvalues --- 0.07280 0.08383 0.09596 0.11285 0.11298 Eigenvalues --- 0.12909 0.13281 0.13486 0.27071 0.27245 Eigenvalues --- 0.27255 0.28053 0.28452 0.28682 0.29170 Eigenvalues --- 0.29545 0.29972 0.30570 0.50104 0.92819 Eigenvalues --- 0.93659 1.45815 Eigenvectors required to have negative eigenvalues: R8 R1 D21 D23 A28 1 0.66717 0.66711 0.10092 -0.10058 0.06782 A25 A13 A7 D37 D15 1 0.06781 -0.05117 -0.05112 0.05101 -0.05093 RFO step: Lambda0=8.897638728D-02 Lambda=-2.31652282D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.265 Iteration 1 RMS(Cart)= 0.03913923 RMS(Int)= 0.00609550 Iteration 2 RMS(Cart)= 0.00883222 RMS(Int)= 0.00041251 Iteration 3 RMS(Cart)= 0.00001439 RMS(Int)= 0.00041241 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.07738 0.00000 -0.00221 -0.00221 4.15519 R2 2.44963 0.20122 0.00000 0.04142 0.04138 2.49101 R3 2.02201 0.01655 0.00000 0.00623 0.00623 2.02823 R4 2.02201 0.01654 0.00000 0.00304 0.00304 2.02505 R5 2.28598 0.43540 0.00000 0.05308 0.05313 2.33911 R6 2.02201 0.03008 0.00000 0.00684 0.00684 2.02884 R7 2.02201 0.03004 0.00000 0.00626 0.00626 2.02827 R8 4.15740 -0.07737 0.00000 0.25873 0.25876 4.41616 R9 2.02201 0.03003 0.00000 0.00100 0.00100 2.02301 R10 2.02201 0.03008 0.00000 -0.00020 -0.00020 2.02180 R11 2.44962 0.20119 0.00000 0.03510 0.03508 2.48471 R12 2.02201 0.01657 0.00000 -0.00224 -0.00224 2.01977 R13 2.02201 0.01652 0.00000 0.00125 0.00125 2.02326 R14 2.66258 -0.06906 0.00000 -0.02746 -0.02750 2.63508 R15 2.07825 0.01455 0.00000 0.00849 0.00849 2.08673 R16 2.07795 0.01463 0.00000 0.00638 0.00638 2.08433 A1 1.84238 0.02151 0.00000 0.03681 0.03670 1.87909 A2 1.85308 -0.01815 0.00000 -0.02154 -0.02197 1.83111 A3 1.85316 -0.01817 0.00000 -0.03692 -0.03678 1.81637 A4 2.01240 0.00275 0.00000 -0.00494 -0.00442 2.00798 A5 2.01239 0.00280 0.00000 0.01054 0.01074 2.02313 A6 1.87699 0.00538 0.00000 0.01005 0.00941 1.88640 A7 2.06171 -0.01991 0.00000 0.00067 0.00069 2.06241 A8 1.88815 -0.02038 0.00000 -0.02894 -0.02902 1.85913 A9 1.88820 -0.02035 0.00000 -0.02606 -0.02604 1.86216 A10 1.87047 0.03212 0.00000 0.02045 0.02055 1.89102 A11 1.87109 0.03208 0.00000 0.02296 0.02266 1.89376 A12 1.87696 -0.00178 0.00000 0.01329 0.01240 1.88935 A13 2.06159 -0.01990 0.00000 -0.03232 -0.03225 2.02933 A14 1.87108 0.03207 0.00000 0.03344 0.03245 1.90353 A15 1.87045 0.03212 0.00000 0.03905 0.03810 1.90855 A16 1.88827 -0.02035 0.00000 -0.03113 -0.03076 1.85750 A17 1.88822 -0.02038 0.00000 -0.02630 -0.02588 1.86234 A18 1.87700 -0.00177 0.00000 0.02325 0.02165 1.89865 A19 1.84243 0.02151 0.00000 -0.02288 -0.02293 1.81949 A20 1.85133 -0.01812 0.00000 -0.03000 -0.02970 1.82163 A21 1.85492 -0.01820 0.00000 -0.01667 -0.01650 1.83842 A22 2.01217 0.00281 0.00000 0.02984 0.02900 2.04116 A23 2.01256 0.00274 0.00000 0.01267 0.01212 2.02468 A24 1.87700 0.00538 0.00000 0.01744 0.01653 1.89353 A25 2.37914 -0.00160 0.00000 0.00780 0.00755 2.38668 A26 1.80995 0.02634 0.00000 0.00852 0.00862 1.81858 A27 2.09410 -0.02474 0.00000 -0.01634 -0.01623 2.07787 A28 2.37912 -0.00161 0.00000 0.00993 0.00964 2.38877 A29 1.80979 0.02637 0.00000 0.00867 0.00879 1.81858 A30 2.09427 -0.02476 0.00000 -0.01860 -0.01847 2.07580 D1 0.00101 0.00001 0.00000 0.00731 0.00682 0.00783 D2 2.12795 0.01182 0.00000 0.01113 0.01076 2.13871 D3 -2.12681 -0.01177 0.00000 -0.00226 -0.00236 -2.12918 D4 2.14545 0.00508 0.00000 0.00973 0.00914 2.15459 D5 -2.01079 0.01690 0.00000 0.01354 0.01308 -1.99771 D6 0.01763 -0.00670 0.00000 0.00016 -0.00004 0.01759 D7 -2.14347 -0.00512 0.00000 -0.00513 -0.00510 -2.14856 D8 -0.01652 0.00669 0.00000 -0.00131 -0.00116 -0.01768 D9 2.01190 -0.01690 0.00000 -0.01470 -0.01428 1.99762 D10 0.00031 -0.00004 0.00000 -0.02430 -0.02493 -0.02462 D11 3.14138 -0.00006 0.00000 -0.03432 -0.03489 3.10649 D12 -2.03890 0.00645 0.00000 -0.01965 -0.01991 -2.05881 D13 1.10217 0.00644 0.00000 -0.02967 -0.02986 1.07230 D14 2.03962 -0.00652 0.00000 -0.03943 -0.03960 2.00001 D15 -1.10251 -0.00654 0.00000 -0.04945 -0.04956 -1.15206 D16 -0.00145 0.00000 0.00000 0.01660 0.01653 0.01507 D17 2.13503 -0.01463 0.00000 -0.02005 -0.02063 2.11440 D18 -2.13735 0.01461 0.00000 0.04214 0.04284 -2.09451 D19 -2.13737 0.01462 0.00000 0.03782 0.03782 -2.09955 D20 -0.00088 -0.00001 0.00000 0.00116 0.00067 -0.00022 D21 2.00992 0.02924 0.00000 0.06335 0.06414 2.07405 D22 2.13505 -0.01462 0.00000 0.00131 0.00098 2.13603 D23 -2.01165 -0.02925 0.00000 -0.03535 -0.03618 -2.04783 D24 -0.00085 -0.00001 0.00000 0.02684 0.02729 0.02644 D25 0.00104 -0.00004 0.00000 -0.03325 -0.03297 -0.03193 D26 2.14433 0.00508 0.00000 -0.02604 -0.02575 2.11857 D27 -2.14457 -0.00513 0.00000 -0.02723 -0.02706 -2.17163 D28 -2.12672 -0.01181 0.00000 -0.02893 -0.02906 -2.15578 D29 0.01657 -0.00669 0.00000 -0.02172 -0.02185 -0.00528 D30 2.01086 -0.01689 0.00000 -0.02291 -0.02316 1.98770 D31 2.12792 0.01179 0.00000 -0.02599 -0.02578 2.10214 D32 -2.01198 0.01691 0.00000 -0.01877 -0.01857 -2.03055 D33 -0.01769 0.00671 0.00000 -0.01997 -0.01988 -0.03756 D34 0.00027 0.00003 0.00000 0.02743 0.02728 0.02755 D35 -3.13946 0.00001 0.00000 0.03857 0.03828 -3.10118 D36 -2.03668 0.00648 0.00000 0.06339 0.06394 -1.97274 D37 1.10678 0.00646 0.00000 0.07453 0.07494 1.18172 D38 2.04188 -0.00650 0.00000 -0.00156 -0.00184 2.04003 D39 -1.09785 -0.00652 0.00000 0.00958 0.00915 -1.08869 D40 -0.00090 -0.00005 0.00000 0.00208 0.00176 0.00085 D41 3.14128 -0.00004 0.00000 0.01331 0.01278 -3.12913 D42 3.13859 0.00002 0.00000 -0.01039 -0.01042 3.12818 D43 -0.00241 0.00003 0.00000 0.00085 0.00060 -0.00180 Item Value Threshold Converged? Maximum Force 0.435398 0.000450 NO RMS Force 0.058907 0.000300 NO Maximum Displacement 0.157030 0.001800 NO RMS Displacement 0.045506 0.001200 NO Predicted change in Energy=-3.340750D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398096 -1.628160 0.009998 2 6 0 1.567460 -0.642592 -0.000390 3 6 0 1.600639 0.594731 -0.009911 4 6 0 -0.466124 1.685165 0.016316 5 6 0 -1.347161 0.709337 -0.002743 6 6 0 -1.318649 -0.684793 -0.005727 7 1 0 -0.390045 -2.269613 -0.850489 8 1 0 2.086736 -0.987873 0.873560 9 1 0 2.134410 0.936858 0.852687 10 1 0 -0.434636 2.292256 0.895413 11 1 0 -2.322701 1.225810 -0.033587 12 1 0 -2.272361 -1.237974 -0.037119 13 1 0 -0.458302 2.327373 -0.840322 14 1 0 2.113523 0.928892 -0.887382 15 1 0 2.089024 -1.004015 -0.866040 16 1 0 -0.375251 -2.245733 0.885460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.198833 0.000000 3 C 2.989412 1.237804 0.000000 4 C 3.314029 3.090986 2.336930 0.000000 5 C 2.522852 3.212902 2.950036 1.314850 0.000000 6 C 1.318183 2.886423 3.187388 2.518727 1.394425 7 H 1.073295 2.683597 3.588016 4.049371 3.241742 8 H 2.707415 1.073618 1.876552 3.794350 3.929387 9 H 3.701760 1.882507 1.070532 2.832359 3.592334 10 H 4.019323 3.663903 2.800633 1.068814 2.035931 11 H 3.442550 4.315713 3.973841 1.913210 1.104251 12 H 1.915029 3.885880 4.284819 3.436581 2.156200 13 H 4.046345 3.691868 2.816179 1.070663 2.027227 14 H 3.694867 1.885339 1.069892 2.836053 3.578705 15 H 2.709754 1.073315 1.878155 3.813007 3.935509 16 H 1.071612 2.670003 3.574082 4.026863 3.235113 6 7 8 9 10 6 C 0.000000 7 H 2.021777 0.000000 8 H 3.530106 3.278665 0.000000 9 H 3.910274 4.422118 1.925434 0.000000 10 H 3.233628 4.884752 4.137274 2.904982 0.000000 11 H 2.158541 4.076820 5.016616 4.553549 2.359054 12 H 1.102978 2.295422 4.460226 4.994125 4.087710 13 H 3.241896 4.597503 4.517241 3.394402 1.736251 14 H 3.893726 4.061976 2.603003 1.740213 3.395620 15 H 3.529062 2.783480 1.739677 2.592888 4.509653 16 H 2.029962 1.736176 2.764730 4.053191 4.538388 11 12 13 14 15 11 H 0.000000 12 H 2.464300 0.000000 13 H 2.310897 4.080152 0.000000 14 H 4.527384 4.965304 2.927840 0.000000 15 H 5.012825 4.445619 4.193766 1.933180 0.000000 16 H 4.085195 2.337896 4.888611 4.406269 3.268373 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 -0.120054 -1.675359 0.011034 2 6 0 1.653377 -0.375489 -0.000860 3 6 0 1.479521 0.849997 -0.011723 4 6 0 -0.740281 1.580113 0.013793 5 6 0 -1.446042 0.470873 -0.004014 6 6 0 -1.185183 -0.898934 -0.005501 7 1 0 -0.005063 -2.307412 -0.848762 8 1 0 2.223046 -0.628270 0.873345 9 1 0 1.948719 1.277384 0.850385 10 1 0 -0.810550 2.184909 0.892228 11 1 0 -2.494115 0.817199 -0.035196 12 1 0 -2.033159 -1.603606 -0.036082 13 1 0 -0.839820 2.213671 -0.843538 14 1 0 1.929383 1.264127 -0.889670 15 1 0 2.227924 -0.645719 -0.866237 16 1 0 0.005609 -2.279486 0.887156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2063695 3.5295121 2.0123744 Standard basis: VSTO-6G (5D, 7F) 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 141.1763842166 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996506 0.000358 -0.000534 -0.083519 Ang= 9.58 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) = 0.336836900233 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 1.0160 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 0.154160915 -0.058547949 0.001972966 2 6 -0.053837129 -0.304717037 0.002750215 3 6 -0.030990809 0.301738302 -0.002026143 4 6 0.143887398 0.065394212 0.002048839 5 6 -0.095985059 -0.154684781 -0.001804124 6 6 -0.102261648 0.150436950 -0.000983388 7 1 0.014745019 -0.005257722 -0.012666615 8 1 -0.009594545 -0.037057246 0.020455006 9 1 -0.008770536 0.038234059 0.020133082 10 1 0.016688604 0.003329857 0.013482021 11 1 -0.019808393 -0.012800898 -0.001671484 12 1 -0.020338467 0.011968310 -0.001612897 13 1 0.015079997 0.005132426 -0.012901452 14 1 -0.009334911 0.037703627 -0.020525841 15 1 -0.009659390 -0.037167844 -0.019955338 16 1 0.016018953 -0.003704265 0.013305153 ------------------------------------------------------------------- Cartesian Forces: Max 0.304717037 RMS 0.081224704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.341287331 RMS 0.047044544 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05128 -0.01368 -0.01216 -0.00120 0.00477 Eigenvalues --- 0.00901 0.01880 0.01914 0.02490 0.02654 Eigenvalues --- 0.02841 0.02981 0.03112 0.03207 0.03537 Eigenvalues --- 0.03538 0.04811 0.04906 0.05383 0.05600 Eigenvalues --- 0.07278 0.08395 0.09593 0.11275 0.11285 Eigenvalues --- 0.12895 0.13273 0.13472 0.27072 0.27244 Eigenvalues --- 0.27255 0.28052 0.28452 0.28682 0.29170 Eigenvalues --- 0.29545 0.29968 0.30568 0.50133 0.92560 Eigenvalues --- 0.93649 1.44796 Eigenvectors required to have negative eigenvalues: R8 R1 D23 D21 A28 1 -0.67914 -0.65961 0.10337 -0.10088 -0.06560 A25 D37 D36 D15 D17 1 -0.06312 -0.05654 -0.05388 0.05386 0.05283 RFO step: Lambda0=7.395398583D-02 Lambda=-1.69622932D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.260 Iteration 1 RMS(Cart)= 0.03722410 RMS(Int)= 0.00632576 Iteration 2 RMS(Cart)= 0.00918702 RMS(Int)= 0.00041566 Iteration 3 RMS(Cart)= 0.00001546 RMS(Int)= 0.00041554 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15519 -0.07396 0.00000 -0.03054 -0.03055 4.12464 R2 2.49101 0.15999 0.00000 0.03611 0.03615 2.52715 R3 2.02823 0.01341 0.00000 0.00574 0.00574 2.03397 R4 2.02505 0.01335 0.00000 0.00303 0.00303 2.02809 R5 2.33911 0.34129 0.00000 0.04327 0.04323 2.38234 R6 2.02884 0.02393 0.00000 0.00590 0.00590 2.03475 R7 2.02827 0.02392 0.00000 0.00548 0.00548 2.03375 R8 4.41616 -0.06869 0.00000 0.26080 0.26077 4.67693 R9 2.02301 0.02407 0.00000 0.00036 0.00036 2.02337 R10 2.02180 0.02414 0.00000 -0.00040 -0.00040 2.02140 R11 2.48471 0.16054 0.00000 0.02926 0.02928 2.51399 R12 2.01977 0.01347 0.00000 -0.00215 -0.00215 2.01761 R13 2.02326 0.01351 0.00000 0.00105 0.00105 2.02431 R14 2.63508 -0.05712 0.00000 -0.02197 -0.02193 2.61315 R15 2.08673 0.01156 0.00000 0.00688 0.00688 2.09361 R16 2.08433 0.01163 0.00000 0.00502 0.00502 2.08934 A1 1.87909 0.01834 0.00000 0.04230 0.04231 1.92139 A2 1.83111 -0.01606 0.00000 -0.02455 -0.02491 1.80620 A3 1.81637 -0.01675 0.00000 -0.03758 -0.03760 1.77877 A4 2.00798 0.00264 0.00000 -0.00473 -0.00427 2.00370 A5 2.02313 0.00327 0.00000 0.00832 0.00861 2.03174 A6 1.88640 0.00458 0.00000 0.00968 0.00900 1.89540 A7 2.06241 -0.01504 0.00000 0.00259 0.00250 2.06491 A8 1.85913 -0.01853 0.00000 -0.02950 -0.02952 1.82962 A9 1.86216 -0.01871 0.00000 -0.02816 -0.02811 1.83405 A10 1.89102 0.02667 0.00000 0.02071 0.02077 1.91179 A11 1.89376 0.02698 0.00000 0.02275 0.02254 1.91630 A12 1.88935 -0.00200 0.00000 0.01162 0.01063 1.89999 A13 2.02933 -0.01455 0.00000 -0.03186 -0.03187 1.99746 A14 1.90353 0.02615 0.00000 0.03356 0.03248 1.93601 A15 1.90855 0.02616 0.00000 0.03801 0.03698 1.94553 A16 1.85750 -0.01858 0.00000 -0.03218 -0.03171 1.82579 A17 1.86234 -0.01829 0.00000 -0.02741 -0.02690 1.83544 A18 1.89865 -0.00236 0.00000 0.02039 0.01861 1.91726 A19 1.81949 0.01911 0.00000 -0.02445 -0.02447 1.79502 A20 1.82163 -0.01671 0.00000 -0.02964 -0.02933 1.79230 A21 1.83842 -0.01653 0.00000 -0.01395 -0.01378 1.82464 A22 2.04116 0.00267 0.00000 0.02767 0.02678 2.06794 A23 2.02468 0.00225 0.00000 0.01171 0.01113 2.03581 A24 1.89353 0.00489 0.00000 0.01555 0.01470 1.90823 A25 2.38668 -0.00370 0.00000 0.00324 0.00313 2.38981 A26 1.81858 0.02333 0.00000 0.01064 0.01068 1.82926 A27 2.07787 -0.01964 0.00000 -0.01398 -0.01394 2.06392 A28 2.38877 -0.00417 0.00000 0.00729 0.00719 2.39596 A29 1.81858 0.02352 0.00000 0.00918 0.00922 1.82780 A30 2.07580 -0.01935 0.00000 -0.01655 -0.01650 2.05929 D1 0.00783 0.00031 0.00000 0.00251 0.00218 0.01000 D2 2.13871 0.01019 0.00000 0.00761 0.00727 2.14598 D3 -2.12918 -0.00969 0.00000 -0.00632 -0.00632 -2.13550 D4 2.15459 0.00415 0.00000 0.00558 0.00506 2.15966 D5 -1.99771 0.01403 0.00000 0.01068 0.01015 -1.98756 D6 0.01759 -0.00585 0.00000 -0.00325 -0.00344 0.01415 D7 -2.14856 -0.00371 0.00000 -0.00825 -0.00808 -2.15664 D8 -0.01768 0.00617 0.00000 -0.00316 -0.00299 -0.02067 D9 1.99762 -0.01371 0.00000 -0.01709 -0.01658 1.98104 D10 -0.02462 -0.00017 0.00000 -0.01770 -0.01814 -0.04276 D11 3.10649 -0.00042 0.00000 -0.02660 -0.02701 3.07948 D12 -2.05881 0.00587 0.00000 -0.01301 -0.01323 -2.07204 D13 1.07230 0.00561 0.00000 -0.02191 -0.02210 1.05020 D14 2.00001 -0.00656 0.00000 -0.03065 -0.03070 1.96932 D15 -1.15206 -0.00682 0.00000 -0.03955 -0.03957 -1.19163 D16 0.01507 0.00019 0.00000 0.01364 0.01359 0.02866 D17 2.11440 -0.01395 0.00000 -0.02450 -0.02512 2.08928 D18 -2.09451 0.01403 0.00000 0.04240 0.04310 -2.05141 D19 -2.09955 0.01367 0.00000 0.03419 0.03425 -2.06530 D20 -0.00022 -0.00048 0.00000 -0.00396 -0.00446 -0.00468 D21 2.07405 0.02751 0.00000 0.06294 0.06376 2.13781 D22 2.13603 -0.01331 0.00000 -0.00339 -0.00366 2.13236 D23 -2.04783 -0.02746 0.00000 -0.04153 -0.04238 -2.09021 D24 0.02644 0.00053 0.00000 0.02537 0.02585 0.05228 D25 -0.03193 -0.00017 0.00000 -0.02448 -0.02432 -0.05624 D26 2.11857 0.00401 0.00000 -0.01859 -0.01833 2.10024 D27 -2.17163 -0.00418 0.00000 -0.01925 -0.01914 -2.19077 D28 -2.15578 -0.01031 0.00000 -0.02255 -0.02271 -2.17849 D29 -0.00528 -0.00612 0.00000 -0.01667 -0.01673 -0.02201 D30 1.98770 -0.01431 0.00000 -0.01733 -0.01753 1.97016 D31 2.10214 0.00997 0.00000 -0.01753 -0.01742 2.08472 D32 -2.03055 0.01415 0.00000 -0.01165 -0.01144 -2.04198 D33 -0.03756 0.00596 0.00000 -0.01231 -0.01224 -0.04981 D34 0.02755 0.00065 0.00000 0.01907 0.01889 0.04644 D35 -3.10118 0.00093 0.00000 0.02900 0.02874 -3.07244 D36 -1.97274 0.00699 0.00000 0.05796 0.05846 -1.91428 D37 1.18172 0.00727 0.00000 0.06789 0.06830 1.25002 D38 2.04003 -0.00583 0.00000 -0.00817 -0.00845 2.03158 D39 -1.08869 -0.00556 0.00000 0.00177 0.00140 -1.08730 D40 0.00085 0.00022 0.00000 0.00097 0.00073 0.00158 D41 -3.12913 0.00031 0.00000 0.01069 0.01031 -3.11882 D42 3.12818 0.00015 0.00000 -0.00990 -0.00993 3.11825 D43 -0.00180 0.00024 0.00000 -0.00017 -0.00035 -0.00215 Item Value Threshold Converged? Maximum Force 0.341287 0.000450 NO RMS Force 0.047045 0.000300 NO Maximum Displacement 0.155931 0.001800 NO RMS Displacement 0.044064 0.001200 NO Predicted change in Energy=-2.377129D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380193 -1.606677 0.016634 2 6 0 1.596147 -0.680469 0.000572 3 6 0 1.666458 0.578099 -0.018963 4 6 0 -0.524977 1.727222 0.029760 5 6 0 -1.389649 0.716753 -0.003658 6 6 0 -1.329111 -0.664729 -0.009675 7 1 0 -0.361546 -2.252979 -0.843853 8 1 0 2.083036 -1.054632 0.885057 9 1 0 2.183391 0.945657 0.843665 10 1 0 -0.462181 2.314455 0.919221 11 1 0 -2.385993 1.198289 -0.057031 12 1 0 -2.280316 -1.225545 -0.065514 13 1 0 -0.508657 2.373932 -0.824061 14 1 0 2.147027 0.929650 -0.907603 15 1 0 2.088698 -1.086530 -0.865885 16 1 0 -0.333667 -2.212831 0.901058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.182668 0.000000 3 C 2.993876 1.260681 0.000000 4 C 3.337067 3.208893 2.474923 0.000000 5 C 2.533326 3.296547 3.059288 1.330346 0.000000 6 C 1.337312 2.925318 3.243168 2.523810 1.382821 7 H 1.076332 2.649227 3.578861 4.078224 3.253034 8 H 2.669534 1.076742 1.912224 3.907938 3.998395 9 H 3.710842 1.923525 1.070722 2.934031 3.679261 10 H 4.024507 3.748359 2.902796 1.067673 2.065079 11 H 3.449129 4.403463 4.099810 1.936668 1.107893 12 H 1.939711 3.915155 4.339622 3.436441 2.137671 13 H 4.070444 3.799945 2.933313 1.071219 2.048280 14 H 3.697839 1.928920 1.069681 2.941832 3.656572 15 H 2.672978 1.076215 1.914825 3.943434 4.011753 16 H 1.073217 2.623583 3.554747 4.039775 3.242850 6 7 8 9 10 6 C 0.000000 7 H 2.038276 0.000000 8 H 3.548988 3.225081 0.000000 9 H 3.957171 4.422182 2.003232 0.000000 10 H 3.238819 4.896938 4.222563 2.979658 0.000000 11 H 2.142447 4.077833 5.092681 4.664155 2.428981 12 H 1.105633 2.311517 4.468965 5.046326 4.099624 13 H 3.251128 4.629291 4.625258 3.473960 1.744915 14 H 3.928340 4.052917 2.674902 1.751719 3.473174 15 H 3.548581 2.713813 1.751241 2.657313 4.610887 16 H 2.053525 1.745595 2.679951 4.039173 4.529147 11 12 13 14 15 11 H 0.000000 12 H 2.426151 0.000000 13 H 2.344113 4.082941 0.000000 14 H 4.619947 4.995533 3.024167 0.000000 15 H 5.088958 4.443895 4.326985 2.017455 0.000000 16 H 4.094596 2.387141 4.903576 4.393209 3.202888 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 0.067503 -1.657062 0.018923 2 6 0 1.722298 -0.233915 0.000311 3 6 0 1.451857 0.997211 -0.022205 4 6 0 -0.967775 1.515349 0.024213 5 6 0 -1.529122 0.309630 -0.006662 6 6 0 -1.099605 -1.004791 -0.009432 7 1 0 0.259517 -2.276581 -0.840041 8 1 0 2.291416 -0.461437 0.885586 9 1 0 1.850624 1.492153 0.839458 10 1 0 -1.065482 2.099922 0.912275 11 1 0 -2.618188 0.505614 -0.060986 12 1 0 -1.865114 -1.800698 -0.063772 13 1 0 -1.125436 2.140677 -0.831134 14 1 0 1.820697 1.462898 -0.911760 15 1 0 2.306238 -0.494706 -0.865277 16 1 0 0.274789 -2.226368 0.904765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2042150 3.3397417 1.9501448 Standard basis: VSTO-6G (5D, 7F) 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 140.1384185932 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998657 0.000496 -0.000266 -0.051809 Ang= 5.94 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) = 0.312597475493 A.U. after 18 cycles NFock= 17 Conv=0.73D-08 -V/T= 1.0149 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 0.131738411 -0.042912679 0.002838364 2 6 -0.052138637 -0.240499434 0.004189153 3 6 -0.012248185 0.234133155 -0.003289378 4 6 0.112429121 0.055009009 0.003023461 5 6 -0.073961654 -0.123751567 -0.002040855 6 6 -0.084305017 0.116592380 -0.000623096 7 1 0.012416806 -0.003980465 -0.010301640 8 1 -0.012020397 -0.030766599 0.016794370 9 1 -0.010770334 0.033234919 0.016535838 10 1 0.016662623 0.000390529 0.011764756 11 1 -0.015486112 -0.011546205 -0.003374724 12 1 -0.016387264 0.010024939 -0.003038237 13 1 0.012724750 0.003906330 -0.010771663 14 1 -0.011510742 0.032266190 -0.017079956 15 1 -0.012188403 -0.031022619 -0.016075914 16 1 0.015045034 -0.001077881 0.011449522 ------------------------------------------------------------------- Cartesian Forces: Max 0.240499434 RMS 0.064506846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.269412481 RMS 0.037776671 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05500 -0.01296 -0.01133 -0.00096 0.00478 Eigenvalues --- 0.00902 0.01879 0.01913 0.02487 0.02652 Eigenvalues --- 0.02838 0.02977 0.03119 0.03203 0.03531 Eigenvalues --- 0.03580 0.04805 0.04900 0.05411 0.05582 Eigenvalues --- 0.07272 0.08417 0.09585 0.11228 0.11279 Eigenvalues --- 0.12851 0.13254 0.13433 0.27072 0.27244 Eigenvalues --- 0.27255 0.28050 0.28451 0.28681 0.29169 Eigenvalues --- 0.29544 0.29956 0.30562 0.50163 0.92172 Eigenvalues --- 0.93626 1.43400 Eigenvectors required to have negative eigenvalues: R8 R1 D23 D21 D37 1 -0.69043 -0.65093 0.10506 -0.10130 -0.07139 D15 A28 D36 D14 A25 1 0.06392 -0.06389 -0.06369 0.05749 -0.05699 RFO step: Lambda0=5.730885407D-02 Lambda=-1.28919267D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.04672805 RMS(Int)= 0.00481162 Iteration 2 RMS(Cart)= 0.00674584 RMS(Int)= 0.00057516 Iteration 3 RMS(Cart)= 0.00000912 RMS(Int)= 0.00057513 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12464 -0.06927 0.00000 -0.00177 -0.00171 4.12293 R2 2.52715 0.12715 0.00000 0.03953 0.03958 2.56674 R3 2.03397 0.01084 0.00000 0.00762 0.00762 2.04159 R4 2.02809 0.01070 0.00000 0.00056 0.00056 2.02864 R5 2.38234 0.26941 0.00000 0.04821 0.04821 2.43055 R6 2.03475 0.01905 0.00000 0.00550 0.00550 2.04025 R7 2.03375 0.01907 0.00000 0.00407 0.00407 2.03782 R8 4.67693 -0.05855 0.00000 0.24513 0.24505 4.92198 R9 2.02337 0.01953 0.00000 0.00340 0.00340 2.02677 R10 2.02140 0.01962 0.00000 0.00190 0.00190 2.02331 R11 2.51399 0.12815 0.00000 0.03405 0.03403 2.54803 R12 2.01761 0.01100 0.00000 -0.00251 -0.00251 2.01510 R13 2.02431 0.01114 0.00000 0.00552 0.00552 2.02983 R14 2.61315 -0.04535 0.00000 -0.01955 -0.01952 2.59363 R15 2.09361 0.00907 0.00000 0.00544 0.00544 2.09905 R16 2.08934 0.00917 0.00000 0.00519 0.00519 2.09453 A1 1.92139 0.01599 0.00000 0.04256 0.04242 1.96381 A2 1.80620 -0.01413 0.00000 -0.02149 -0.02183 1.78437 A3 1.77877 -0.01549 0.00000 -0.05408 -0.05398 1.72480 A4 2.00370 0.00228 0.00000 -0.01220 -0.01171 1.99199 A5 2.03174 0.00352 0.00000 0.02237 0.02282 2.05457 A6 1.89540 0.00388 0.00000 0.01358 0.01261 1.90801 A7 2.06491 -0.01163 0.00000 -0.00503 -0.00516 2.05975 A8 1.82962 -0.01663 0.00000 -0.03832 -0.03816 1.79145 A9 1.83405 -0.01702 0.00000 -0.03489 -0.03467 1.79937 A10 1.91179 0.02221 0.00000 0.02695 0.02667 1.93846 A11 1.91630 0.02285 0.00000 0.03457 0.03407 1.95037 A12 1.89999 -0.00225 0.00000 0.01400 0.01222 1.91220 A13 1.99746 -0.01080 0.00000 -0.02825 -0.02829 1.96917 A14 1.93601 0.02132 0.00000 0.03472 0.03322 1.96923 A15 1.94553 0.02135 0.00000 0.04417 0.04295 1.98849 A16 1.82579 -0.01682 0.00000 -0.04404 -0.04351 1.78228 A17 1.83544 -0.01626 0.00000 -0.03232 -0.03157 1.80386 A18 1.91726 -0.00283 0.00000 0.01885 0.01627 1.93354 A19 1.79502 0.01666 0.00000 -0.01481 -0.01510 1.77992 A20 1.79230 -0.01552 0.00000 -0.04843 -0.04799 1.74431 A21 1.82464 -0.01446 0.00000 -0.00333 -0.00300 1.82164 A22 2.06794 0.00272 0.00000 0.03747 0.03656 2.10450 A23 2.03581 0.00154 0.00000 -0.00309 -0.00338 2.03243 A24 1.90823 0.00437 0.00000 0.01519 0.01433 1.92256 A25 2.38981 -0.00491 0.00000 -0.00288 -0.00340 2.38641 A26 1.82926 0.02043 0.00000 0.01747 0.01762 1.84688 A27 2.06392 -0.01552 0.00000 -0.01502 -0.01488 2.04904 A28 2.39596 -0.00536 0.00000 0.00510 0.00467 2.40063 A29 1.82780 0.02042 0.00000 0.01186 0.01195 1.83975 A30 2.05929 -0.01507 0.00000 -0.01730 -0.01717 2.04212 D1 0.01000 0.00063 0.00000 0.01982 0.01934 0.02934 D2 2.14598 0.00872 0.00000 0.02098 0.02056 2.16654 D3 -2.13550 -0.00782 0.00000 0.00608 0.00606 -2.12944 D4 2.15966 0.00335 0.00000 0.01494 0.01426 2.17391 D5 -1.98756 0.01144 0.00000 0.01611 0.01548 -1.97208 D6 0.01415 -0.00509 0.00000 0.00121 0.00097 0.01513 D7 -2.15664 -0.00250 0.00000 0.00370 0.00393 -2.15271 D8 -0.02067 0.00559 0.00000 0.00487 0.00516 -0.01551 D9 1.98104 -0.01095 0.00000 -0.01003 -0.00935 1.97169 D10 -0.04276 -0.00040 0.00000 -0.04496 -0.04568 -0.08844 D11 3.07948 -0.00096 0.00000 -0.06882 -0.06963 3.00985 D12 -2.07204 0.00499 0.00000 -0.03948 -0.03964 -2.11168 D13 1.05020 0.00443 0.00000 -0.06335 -0.06359 0.98662 D14 1.96932 -0.00653 0.00000 -0.06951 -0.06954 1.89978 D15 -1.19163 -0.00709 0.00000 -0.09337 -0.09349 -1.28512 D16 0.02866 0.00035 0.00000 0.01599 0.01601 0.04467 D17 2.08928 -0.01332 0.00000 -0.03493 -0.03565 2.05363 D18 -2.05141 0.01337 0.00000 0.04536 0.04623 -2.00519 D19 -2.06530 0.01275 0.00000 0.04888 0.04920 -2.01610 D20 -0.00468 -0.00092 0.00000 -0.00204 -0.00246 -0.00714 D21 2.13781 0.02577 0.00000 0.07825 0.07942 2.21723 D22 2.13236 -0.01210 0.00000 -0.00597 -0.00644 2.12593 D23 -2.09021 -0.02577 0.00000 -0.05689 -0.05809 -2.14830 D24 0.05228 0.00092 0.00000 0.02340 0.02379 0.07607 D25 -0.05624 -0.00044 0.00000 -0.04604 -0.04585 -0.10209 D26 2.10024 0.00304 0.00000 -0.03122 -0.03087 2.06937 D27 -2.19077 -0.00340 0.00000 -0.03446 -0.03416 -2.22493 D28 -2.17849 -0.00897 0.00000 -0.04215 -0.04229 -2.22078 D29 -0.02201 -0.00549 0.00000 -0.02733 -0.02732 -0.04933 D30 1.97016 -0.01194 0.00000 -0.03056 -0.03060 1.93956 D31 2.08472 0.00820 0.00000 -0.03087 -0.03095 2.05377 D32 -2.04198 0.01167 0.00000 -0.01604 -0.01597 -2.05796 D33 -0.04981 0.00523 0.00000 -0.01928 -0.01926 -0.06906 D34 0.04644 0.00107 0.00000 0.04433 0.04374 0.09017 D35 -3.07244 0.00171 0.00000 0.06942 0.06880 -3.00365 D36 -1.91428 0.00756 0.00000 0.09642 0.09692 -1.81736 D37 1.25002 0.00819 0.00000 0.12151 0.12198 1.37200 D38 2.03158 -0.00495 0.00000 0.02924 0.02893 2.06051 D39 -1.08730 -0.00431 0.00000 0.05433 0.05399 -1.03331 D40 0.00158 0.00036 0.00000 -0.00010 -0.00060 0.00098 D41 -3.11882 0.00069 0.00000 0.02578 0.02506 -3.09376 D42 3.11825 0.00000 0.00000 -0.02733 -0.02745 3.09080 D43 -0.00215 0.00033 0.00000 -0.00144 -0.00179 -0.00394 Item Value Threshold Converged? Maximum Force 0.269412 0.000450 NO RMS Force 0.037777 0.000300 NO Maximum Displacement 0.169559 0.001800 NO RMS Displacement 0.050411 0.001200 NO Predicted change in Energy=-2.472501D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368001 -1.587464 0.036466 2 6 0 1.632285 -0.717134 -0.001858 3 6 0 1.732853 0.564671 -0.035770 4 6 0 -0.578120 1.762330 0.058827 5 6 0 -1.434836 0.723250 -0.007616 6 6 0 -1.345892 -0.646325 -0.016932 7 1 0 -0.345743 -2.250208 -0.816449 8 1 0 2.081643 -1.118073 0.894232 9 1 0 2.229855 0.966008 0.825753 10 1 0 -0.462947 2.313410 0.964445 11 1 0 -2.445419 1.170664 -0.118774 12 1 0 -2.292543 -1.211378 -0.131270 13 1 0 -0.567831 2.428561 -0.783673 14 1 0 2.170379 0.942310 -0.937065 15 1 0 2.081979 -1.176257 -0.867804 16 1 0 -0.279195 -2.164696 0.937212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.181762 0.000000 3 C 3.008404 1.286192 0.000000 4 C 3.356453 3.322246 2.604598 0.000000 5 C 2.545482 3.388505 3.171781 1.348357 0.000000 6 C 1.358258 2.979057 3.308404 2.529196 1.372491 7 H 1.080364 2.631818 3.585187 4.113462 3.268299 8 H 2.637584 1.079654 1.954019 4.008612 4.070556 9 H 3.727204 1.968501 1.072523 3.017785 3.766085 10 H 4.010857 3.808928 2.979942 1.066347 2.101923 11 H 3.456448 4.495010 4.222804 1.966829 1.110772 12 H 1.968105 3.957941 4.400828 3.437779 2.119843 13 H 4.103781 3.917542 3.053946 1.074139 2.064473 14 H 3.713609 1.979372 1.070688 3.036195 3.729536 15 H 2.643709 1.078370 1.960867 4.070635 4.088525 16 H 1.073511 2.575081 3.527673 4.035152 3.250913 6 7 8 9 10 6 C 0.000000 7 H 2.052307 0.000000 8 H 3.577816 3.178107 0.000000 9 H 4.011945 4.435603 2.090466 0.000000 10 H 3.240790 4.900196 4.272581 3.014284 0.000000 11 H 2.126212 4.074034 5.172890 4.774118 2.531684 12 H 1.108380 2.310556 4.493759 5.109695 4.119726 13 H 3.263157 4.684151 4.734310 3.543495 1.755043 14 H 3.966682 4.066643 2.758025 1.763980 3.525629 15 H 3.571430 2.655154 1.762997 2.734831 4.691648 16 H 2.086548 1.757005 2.582793 4.013609 4.481957 11 12 13 14 15 11 H 0.000000 12 H 2.386975 0.000000 13 H 2.355787 4.080369 0.000000 14 H 4.693329 5.020493 3.119337 0.000000 15 H 5.154262 4.436233 4.474738 2.121541 0.000000 16 H 4.114882 2.470636 4.913528 4.377991 3.132130 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 0.148483 -1.633181 0.039890 2 6 0 1.777866 -0.182882 -0.002863 3 6 0 1.473916 1.066256 -0.042338 4 6 0 -1.095333 1.484291 0.047873 5 6 0 -1.585414 0.229666 -0.013798 6 6 0 -1.073991 -1.043977 -0.017236 7 1 0 0.377084 -2.259547 -0.810165 8 1 0 2.328894 -0.420008 0.894796 9 1 0 1.820176 1.606133 0.817278 10 1 0 -1.158599 2.047617 0.951066 11 1 0 -2.684995 0.339314 -0.126543 12 1 0 -1.797233 -1.876430 -0.128816 13 1 0 -1.292361 2.116988 -0.797496 14 1 0 1.772855 1.557667 -0.945401 15 1 0 2.349153 -0.482595 -0.866973 16 1 0 0.411868 -2.150181 0.943087 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2042728 3.1509953 1.8865545 Standard basis: VSTO-6G (5D, 7F) 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 139.0622356522 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 0.000968 -0.000804 -0.022138 Ang= 2.54 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) = 0.287205046258 A.U. after 19 cycles NFock= 18 Conv=0.71D-08 -V/T= 1.0137 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 0.098547997 -0.028071293 0.004490937 2 6 -0.039213511 -0.169570962 0.005007081 3 6 0.003790557 0.161388490 -0.003981263 4 6 0.076110263 0.040765952 0.004906774 5 6 -0.050991522 -0.083093601 -0.001219047 6 6 -0.061259730 0.075953809 0.000893408 7 1 0.008849263 -0.003792538 -0.007162193 8 1 -0.014133511 -0.024085527 0.013054682 9 1 -0.013256025 0.027634152 0.012713858 10 1 0.018798620 -0.004150906 0.009557672 11 1 -0.010502223 -0.009870653 -0.007885629 12 1 -0.011697502 0.008199127 -0.007028270 13 1 0.008249676 0.003913911 -0.007528078 14 1 -0.014089876 0.025961595 -0.013215574 15 1 -0.014824390 -0.024241620 -0.012215342 16 1 0.015621915 0.003060063 0.009610985 ------------------------------------------------------------------- Cartesian Forces: Max 0.169570962 RMS 0.045435645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.192010712 RMS 0.027544757 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06830 -0.01631 -0.00733 -0.00039 0.00477 Eigenvalues --- 0.00898 0.01876 0.01911 0.02479 0.02648 Eigenvalues --- 0.02831 0.02964 0.03119 0.03196 0.03514 Eigenvalues --- 0.03630 0.04792 0.04879 0.05397 0.05550 Eigenvalues --- 0.07260 0.08263 0.09572 0.11154 0.11260 Eigenvalues --- 0.12744 0.13200 0.13370 0.27069 0.27243 Eigenvalues --- 0.27253 0.28044 0.28450 0.28680 0.29169 Eigenvalues --- 0.29541 0.29938 0.30554 0.50117 0.92144 Eigenvalues --- 0.93560 1.42941 Eigenvectors required to have negative eigenvalues: R8 R1 D37 D23 D21 1 0.66109 0.64238 0.12871 -0.11388 0.11227 D15 D36 D14 A20 A3 1 -0.11200 0.10481 -0.08989 -0.07256 -0.06471 RFO step: Lambda0=3.144200399D-02 Lambda=-9.60745666D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.454 Iteration 1 RMS(Cart)= 0.06193920 RMS(Int)= 0.00263733 Iteration 2 RMS(Cart)= 0.00250405 RMS(Int)= 0.00093980 Iteration 3 RMS(Cart)= 0.00000343 RMS(Int)= 0.00093980 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12293 -0.05857 0.00000 -0.04513 -0.04502 4.07791 R2 2.56674 0.08962 0.00000 0.03894 0.03917 2.60591 R3 2.04159 0.00816 0.00000 0.01198 0.01198 2.05357 R4 2.02864 0.00771 0.00000 -0.00151 -0.00151 2.02713 R5 2.43055 0.19201 0.00000 0.05134 0.05120 2.48175 R6 2.04025 0.01390 0.00000 0.00625 0.00625 2.04650 R7 2.03782 0.01395 0.00000 0.00364 0.00364 2.04147 R8 4.92198 -0.04592 0.00000 0.17904 0.17880 5.10078 R9 2.02677 0.01441 0.00000 0.00564 0.00564 2.03242 R10 2.02331 0.01452 0.00000 0.00351 0.00351 2.02682 R11 2.54803 0.09037 0.00000 0.03361 0.03364 2.58167 R12 2.01510 0.00800 0.00000 -0.00387 -0.00387 2.01123 R13 2.02983 0.00841 0.00000 0.01116 0.01116 2.04099 R14 2.59363 -0.02882 0.00000 -0.00295 -0.00277 2.59086 R15 2.09905 0.00637 0.00000 0.00161 0.00161 2.10067 R16 2.09453 0.00654 0.00000 0.00242 0.00242 2.09695 A1 1.96381 0.01335 0.00000 0.04898 0.04874 2.01255 A2 1.78437 -0.01151 0.00000 -0.01198 -0.01195 1.77242 A3 1.72480 -0.01471 0.00000 -0.08379 -0.08381 1.64099 A4 1.99199 0.00147 0.00000 -0.02464 -0.02448 1.96751 A5 2.05457 0.00434 0.00000 0.04407 0.04509 2.09966 A6 1.90801 0.00315 0.00000 0.01447 0.01317 1.92118 A7 2.05975 -0.00821 0.00000 -0.00616 -0.00658 2.05317 A8 1.79145 -0.01459 0.00000 -0.05320 -0.05259 1.73886 A9 1.79937 -0.01525 0.00000 -0.05018 -0.04970 1.74968 A10 1.93846 0.01736 0.00000 0.03343 0.03235 1.97080 A11 1.95037 0.01864 0.00000 0.05082 0.05014 2.00051 A12 1.91220 -0.00226 0.00000 0.01477 0.01121 1.92341 A13 1.96917 -0.00740 0.00000 -0.02306 -0.02355 1.94563 A14 1.96923 0.01649 0.00000 0.03818 0.03572 2.00495 A15 1.98849 0.01683 0.00000 0.05457 0.05299 2.04148 A16 1.78228 -0.01514 0.00000 -0.06495 -0.06417 1.71812 A17 1.80386 -0.01418 0.00000 -0.04361 -0.04221 1.76165 A18 1.93354 -0.00288 0.00000 0.01880 0.01429 1.94783 A19 1.77992 0.01336 0.00000 -0.00446 -0.00482 1.77511 A20 1.74431 -0.01507 0.00000 -0.08919 -0.08810 1.65622 A21 1.82164 -0.01105 0.00000 0.01908 0.01990 1.84154 A22 2.10450 0.00373 0.00000 0.05768 0.05632 2.16082 A23 2.03243 0.00036 0.00000 -0.02179 -0.02216 2.01027 A24 1.92256 0.00369 0.00000 0.01601 0.01525 1.93781 A25 2.38641 -0.00553 0.00000 -0.01699 -0.01781 2.36860 A26 1.84688 0.01686 0.00000 0.03225 0.03222 1.87911 A27 2.04904 -0.01138 0.00000 -0.01698 -0.01703 2.03201 A28 2.40063 -0.00578 0.00000 -0.00709 -0.00766 2.39297 A29 1.83975 0.01664 0.00000 0.02402 0.02383 1.86358 A30 2.04212 -0.01091 0.00000 -0.01844 -0.01854 2.02359 D1 0.02934 0.00134 0.00000 0.03397 0.03370 0.06305 D2 2.16654 0.00739 0.00000 0.03204 0.03147 2.19800 D3 -2.12944 -0.00553 0.00000 0.01177 0.01205 -2.11739 D4 2.17391 0.00284 0.00000 0.02250 0.02199 2.19590 D5 -1.97208 0.00889 0.00000 0.02057 0.01975 -1.95233 D6 0.01513 -0.00403 0.00000 0.00030 0.00033 0.01546 D7 -2.15271 -0.00115 0.00000 0.00980 0.01048 -2.14223 D8 -0.01551 0.00489 0.00000 0.00787 0.00824 -0.00727 D9 1.97169 -0.00803 0.00000 -0.01240 -0.01117 1.96052 D10 -0.08844 -0.00128 0.00000 -0.06540 -0.06591 -0.15435 D11 3.00985 -0.00275 0.00000 -0.11336 -0.11436 2.89549 D12 -2.11168 0.00322 0.00000 -0.06751 -0.06718 -2.17886 D13 0.98662 0.00174 0.00000 -0.11547 -0.11563 0.87099 D14 1.89978 -0.00762 0.00000 -0.10875 -0.10838 1.79140 D15 -1.28512 -0.00910 0.00000 -0.15671 -0.15683 -1.44194 D16 0.04467 0.00055 0.00000 0.01603 0.01633 0.06101 D17 2.05363 -0.01267 0.00000 -0.05651 -0.05753 1.99610 D18 -2.00519 0.01247 0.00000 0.05090 0.05211 -1.95308 D19 -2.01610 0.01202 0.00000 0.06485 0.06580 -1.95029 D20 -0.00714 -0.00121 0.00000 -0.00769 -0.00806 -0.01520 D21 2.21723 0.02393 0.00000 0.09972 0.10157 2.31881 D22 2.12593 -0.01088 0.00000 -0.01459 -0.01512 2.11081 D23 -2.14830 -0.02411 0.00000 -0.08713 -0.08899 -2.23729 D24 0.07607 0.00104 0.00000 0.02028 0.02065 0.09672 D25 -0.10209 -0.00123 0.00000 -0.06004 -0.06019 -0.16228 D26 2.06937 0.00191 0.00000 -0.03282 -0.03225 2.03712 D27 -2.22493 -0.00289 0.00000 -0.04170 -0.04152 -2.26645 D28 -2.22078 -0.00777 0.00000 -0.05353 -0.05373 -2.27451 D29 -0.04933 -0.00463 0.00000 -0.02631 -0.02578 -0.07511 D30 1.93956 -0.00943 0.00000 -0.03519 -0.03505 1.90451 D31 2.05377 0.00579 0.00000 -0.03519 -0.03589 2.01789 D32 -2.05796 0.00892 0.00000 -0.00797 -0.00794 -2.06590 D33 -0.06906 0.00412 0.00000 -0.01686 -0.01721 -0.08628 D34 0.09017 0.00184 0.00000 0.06041 0.05906 0.14924 D35 -3.00365 0.00344 0.00000 0.10895 0.10798 -2.89567 D36 -1.81736 0.00955 0.00000 0.14915 0.14973 -1.66763 D37 1.37200 0.01115 0.00000 0.19769 0.19864 1.57064 D38 2.06051 -0.00286 0.00000 0.07091 0.07019 2.13070 D39 -1.03331 -0.00126 0.00000 0.11945 0.11910 -0.91421 D40 0.00098 0.00045 0.00000 -0.00179 -0.00238 -0.00140 D41 -3.09376 0.00157 0.00000 0.04935 0.04847 -3.04529 D42 3.09080 -0.00073 0.00000 -0.05348 -0.05351 3.03729 D43 -0.00394 0.00039 0.00000 -0.00233 -0.00266 -0.00660 Item Value Threshold Converged? Maximum Force 0.192011 0.000450 NO RMS Force 0.027545 0.000300 NO Maximum Displacement 0.191135 0.001800 NO RMS Displacement 0.061522 0.001200 NO Predicted change in Energy=-3.433836D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345713 -1.562061 0.067169 2 6 0 1.653457 -0.752954 -0.006080 3 6 0 1.780547 0.553141 -0.057863 4 6 0 -0.615329 1.786212 0.100467 5 6 0 -1.477407 0.732399 -0.012177 6 6 0 -1.361205 -0.633636 -0.024549 7 1 0 -0.331641 -2.253166 -0.771342 8 1 0 2.055192 -1.180000 0.904439 9 1 0 2.243962 0.997162 0.805161 10 1 0 -0.402138 2.281388 1.018117 11 1 0 -2.489196 1.144701 -0.217116 12 1 0 -2.293575 -1.198289 -0.232390 13 1 0 -0.634988 2.485931 -0.722032 14 1 0 2.163459 0.968808 -0.969430 15 1 0 2.041646 -1.277401 -0.867071 16 1 0 -0.178604 -2.092566 0.984420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.157939 0.000000 3 C 3.001781 1.313285 0.000000 4 C 3.359276 3.406774 2.699214 0.000000 5 C 2.559604 3.465346 3.263202 1.366159 0.000000 6 C 1.378989 3.017079 3.358594 2.535276 1.371024 7 H 1.086704 2.603244 3.584096 4.142114 3.286747 8 H 2.571252 1.082960 2.001308 4.071421 4.120281 9 H 3.714925 2.017353 1.075509 3.048728 3.819258 10 H 3.959745 3.805480 2.984742 1.064298 2.148738 11 H 3.464376 4.561492 4.313468 2.005933 1.111624 12 H 2.004055 3.978518 4.438067 3.440138 2.107648 13 H 4.134339 4.029881 3.164112 1.080045 2.070855 14 H 3.711574 2.037796 1.072546 3.087798 3.772020 15 H 2.579403 1.080297 2.018384 4.169098 4.141724 16 H 1.072712 2.476308 3.453171 4.002127 3.265045 6 7 8 9 10 6 C 0.000000 7 H 2.059267 0.000000 8 H 3.582360 3.107555 0.000000 9 H 4.042914 4.436634 2.187583 0.000000 10 H 3.241037 4.875378 4.246481 2.948972 0.000000 11 H 2.114694 4.062968 5.226240 4.844543 2.678369 12 H 1.109660 2.291816 4.494941 5.146432 4.153246 13 H 3.278044 4.749051 4.829236 3.582891 1.767533 14 H 3.985460 4.079937 2.853153 1.776643 3.500785 15 H 3.564221 2.567834 1.774237 2.830358 4.710732 16 H 2.131910 1.769722 2.414336 3.930315 4.379791 11 12 13 14 15 11 H 0.000000 12 H 2.351192 0.000000 13 H 2.343485 4.069906 0.000000 14 H 4.716367 5.010459 3.192832 0.000000 15 H 5.178567 4.382149 4.620398 2.251838 0.000000 16 H 4.154807 2.598742 4.907432 4.321435 3.003669 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 0.220768 -1.597154 0.071841 2 6 0 1.816858 -0.147231 -0.011341 3 6 0 1.484491 1.121817 -0.072695 4 6 0 -1.190055 1.451488 0.081840 5 6 0 -1.634488 0.163780 -0.021493 6 6 0 -1.053078 -1.077857 -0.024372 7 1 0 0.473378 -2.246951 -0.761752 8 1 0 2.341019 -0.402260 0.901358 9 1 0 1.765339 1.705072 0.786175 10 1 0 -1.161711 1.996619 0.995492 11 1 0 -2.726328 0.199251 -0.227253 12 1 0 -1.732570 -1.931605 -0.226239 13 1 0 -1.450044 2.095131 -0.745580 14 1 0 1.700507 1.637486 -0.987997 15 1 0 2.362888 -0.511457 -0.869381 16 1 0 0.560548 -2.030338 0.992499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2229174 3.0196724 1.8460980 Standard basis: VSTO-6G (5D, 7F) 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 138.3066100190 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 0.001838 -0.001911 -0.017713 Ang= 2.05 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) = 0.252508145845 A.U. after 19 cycles NFock= 18 Conv=0.62D-08 -V/T= 1.0121 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 0.050002028 -0.013254134 0.004623326 2 6 -0.015062511 -0.095008215 0.003925763 3 6 0.016952092 0.087251299 -0.003601129 4 6 0.032356111 0.020855024 0.004757575 5 6 -0.024973124 -0.031500059 0.002505602 6 6 -0.031340361 0.027105975 0.004788716 7 1 0.004686491 -0.004716018 -0.002793566 8 1 -0.015003753 -0.016680504 0.009181985 9 1 -0.015526414 0.021143654 0.008657271 10 1 0.022019462 -0.009861632 0.006000775 11 1 -0.004371111 -0.007887292 -0.013130138 12 1 -0.005950693 0.006758452 -0.012091324 13 1 0.002887116 0.005171762 -0.002623266 14 1 -0.016268764 0.018533400 -0.008999883 15 1 -0.016633183 -0.016213274 -0.008570504 16 1 0.016226614 0.008301562 0.007368797 ------------------------------------------------------------------- Cartesian Forces: Max 0.095008215 RMS 0.024570595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.111714613 RMS 0.016534073 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08620 -0.01559 -0.00222 0.00380 0.00477 Eigenvalues --- 0.00891 0.01871 0.01908 0.02460 0.02640 Eigenvalues --- 0.02819 0.02931 0.03119 0.03187 0.03479 Eigenvalues --- 0.03769 0.04772 0.04864 0.05353 0.05500 Eigenvalues --- 0.07238 0.07951 0.09552 0.11022 0.11207 Eigenvalues --- 0.12500 0.13126 0.13280 0.27056 0.27243 Eigenvalues --- 0.27252 0.28031 0.28449 0.28678 0.29168 Eigenvalues --- 0.29539 0.29921 0.30538 0.50359 0.92363 Eigenvalues --- 0.93395 1.42707 Eigenvectors required to have negative eigenvalues: R8 R1 D37 D15 D36 1 -0.62050 -0.60629 -0.18457 0.15407 -0.14856 D21 D23 D14 A20 D11 1 -0.13098 0.12972 0.11919 0.09492 0.08434 RFO step: Lambda0=4.956402291D-03 Lambda=-6.86642224D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.07649045 RMS(Int)= 0.00319129 Iteration 2 RMS(Cart)= 0.00339481 RMS(Int)= 0.00081593 Iteration 3 RMS(Cart)= 0.00000757 RMS(Int)= 0.00081589 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07791 -0.03855 0.00000 -0.04867 -0.04881 4.02910 R2 2.60591 0.04512 0.00000 0.01327 0.01319 2.61910 R3 2.05357 0.00522 0.00000 0.01096 0.01096 2.06453 R4 2.02713 0.00472 0.00000 -0.00212 -0.00212 2.02501 R5 2.48175 0.11171 0.00000 0.03647 0.03641 2.51816 R6 2.04650 0.00873 0.00000 0.00490 0.00490 2.05140 R7 2.04147 0.00872 0.00000 0.00052 0.00052 2.04199 R8 5.10078 -0.03111 0.00000 -0.18043 -0.18034 4.92044 R9 2.03242 0.00899 0.00000 0.00789 0.00789 2.04030 R10 2.02682 0.00902 0.00000 0.00556 0.00556 2.03238 R11 2.58167 0.04476 0.00000 0.01447 0.01461 2.59628 R12 2.01123 0.00500 0.00000 0.00093 0.00093 2.01216 R13 2.04099 0.00530 0.00000 0.01429 0.01429 2.05528 R14 2.59086 -0.00736 0.00000 0.02310 0.02314 2.61400 R15 2.10067 0.00347 0.00000 -0.00466 -0.00466 2.09601 R16 2.09695 0.00383 0.00000 -0.00219 -0.00219 2.09477 A1 2.01255 0.00901 0.00000 0.00526 0.00431 2.01687 A2 1.77242 -0.00792 0.00000 0.00882 0.00986 1.78229 A3 1.64099 -0.01298 0.00000 -0.07375 -0.07325 1.56774 A4 1.96751 0.00109 0.00000 -0.01959 -0.01994 1.94756 A5 2.09966 0.00498 0.00000 0.05636 0.05627 2.15593 A6 1.92118 0.00208 0.00000 0.00958 0.00893 1.93010 A7 2.05317 -0.00543 0.00000 -0.01112 -0.01201 2.04116 A8 1.73886 -0.01180 0.00000 -0.04953 -0.04907 1.68979 A9 1.74968 -0.01268 0.00000 -0.04688 -0.04567 1.70401 A10 1.97080 0.01201 0.00000 0.02254 0.02097 1.99178 A11 2.00051 0.01410 0.00000 0.05398 0.05342 2.05393 A12 1.92341 -0.00203 0.00000 0.01232 0.00912 1.93253 A13 1.94563 -0.00439 0.00000 0.01414 0.01330 1.95893 A14 2.00495 0.01132 0.00000 0.02078 0.01968 2.02463 A15 2.04148 0.01240 0.00000 0.03880 0.03890 2.08038 A16 1.71812 -0.01312 0.00000 -0.06774 -0.06705 1.65107 A17 1.76165 -0.01180 0.00000 -0.04584 -0.04562 1.71603 A18 1.94783 -0.00258 0.00000 0.01190 0.00835 1.95619 A19 1.77511 0.00910 0.00000 0.03298 0.03242 1.80752 A20 1.65622 -0.01466 0.00000 -0.10773 -0.10675 1.54947 A21 1.84154 -0.00649 0.00000 0.03086 0.03187 1.87341 A22 2.16082 0.00480 0.00000 0.05054 0.05108 2.21190 A23 2.01027 -0.00049 0.00000 -0.03166 -0.03284 1.97743 A24 1.93781 0.00261 0.00000 0.01013 0.01022 1.94803 A25 2.36860 -0.00425 0.00000 -0.02918 -0.03003 2.33857 A26 1.87911 0.01187 0.00000 0.04042 0.04023 1.91934 A27 2.03201 -0.00780 0.00000 -0.01496 -0.01504 2.01697 A28 2.39297 -0.00462 0.00000 -0.02863 -0.02980 2.36317 A29 1.86358 0.01181 0.00000 0.03783 0.03781 1.90139 A30 2.02359 -0.00736 0.00000 -0.01291 -0.01297 2.01062 D1 0.06305 0.00208 0.00000 0.09202 0.09264 0.15568 D2 2.19800 0.00559 0.00000 0.07823 0.07825 2.27625 D3 -2.11739 -0.00298 0.00000 0.06574 0.06633 -2.05106 D4 2.19590 0.00282 0.00000 0.07681 0.07719 2.27309 D5 -1.95233 0.00634 0.00000 0.06302 0.06280 -1.88953 D6 0.01546 -0.00223 0.00000 0.05054 0.05088 0.06634 D7 -2.14223 0.00053 0.00000 0.06985 0.07011 -2.07212 D8 -0.00727 0.00404 0.00000 0.05606 0.05571 0.04845 D9 1.96052 -0.00453 0.00000 0.04357 0.04380 2.00432 D10 -0.15435 -0.00256 0.00000 -0.09122 -0.08973 -0.24408 D11 2.89549 -0.00519 0.00000 -0.14644 -0.14571 2.74979 D12 -2.17886 0.00072 0.00000 -0.09211 -0.09101 -2.26987 D13 0.87099 -0.00191 0.00000 -0.14733 -0.14699 0.72400 D14 1.79140 -0.00938 0.00000 -0.14663 -0.14658 1.64481 D15 -1.44194 -0.01201 0.00000 -0.20184 -0.20256 -1.64450 D16 0.06101 0.00071 0.00000 -0.02675 -0.02704 0.03397 D17 1.99610 -0.01181 0.00000 -0.09013 -0.09101 1.90509 D18 -1.95308 0.01107 0.00000 -0.00356 -0.00357 -1.95665 D19 -1.95029 0.01101 0.00000 0.02981 0.03061 -1.91968 D20 -0.01520 -0.00151 0.00000 -0.03358 -0.03335 -0.04856 D21 2.31881 0.02137 0.00000 0.05300 0.05409 2.37289 D22 2.11081 -0.00935 0.00000 -0.05536 -0.05603 2.05477 D23 -2.23729 -0.02187 0.00000 -0.11875 -0.12000 -2.35729 D24 0.09672 0.00101 0.00000 -0.03217 -0.03256 0.06416 D25 -0.16228 -0.00224 0.00000 -0.04200 -0.04262 -0.20490 D26 2.03712 0.00048 0.00000 -0.01463 -0.01487 2.02225 D27 -2.26645 -0.00312 0.00000 -0.03388 -0.03464 -2.30109 D28 -2.27451 -0.00627 0.00000 -0.03455 -0.03412 -2.30863 D29 -0.07511 -0.00355 0.00000 -0.00718 -0.00638 -0.08148 D30 1.90451 -0.00715 0.00000 -0.02643 -0.02615 1.87836 D31 2.01789 0.00302 0.00000 -0.01680 -0.01793 1.99996 D32 -2.06590 0.00574 0.00000 0.01057 0.00982 -2.05608 D33 -0.08628 0.00214 0.00000 -0.00869 -0.00995 -0.09623 D34 0.14924 0.00257 0.00000 0.07157 0.07083 0.22007 D35 -2.89567 0.00528 0.00000 0.12281 0.12306 -2.77261 D36 -1.66763 0.01249 0.00000 0.16380 0.16364 -1.50399 D37 1.57064 0.01519 0.00000 0.21504 0.21587 1.78651 D38 2.13070 0.00015 0.00000 0.11442 0.11318 2.24387 D39 -0.91421 0.00285 0.00000 0.16565 0.16540 -0.74881 D40 -0.00140 0.00055 0.00000 -0.00295 -0.00254 -0.00395 D41 -3.04529 0.00265 0.00000 0.05414 0.05423 -2.99106 D42 3.03729 -0.00154 0.00000 -0.05541 -0.05484 2.98245 D43 -0.00660 0.00056 0.00000 0.00168 0.00193 -0.00467 Item Value Threshold Converged? Maximum Force 0.111715 0.000450 NO RMS Force 0.016534 0.000300 NO Maximum Displacement 0.290244 0.001800 NO RMS Displacement 0.076889 0.001200 NO Predicted change in Energy=-3.964402D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335549 -1.559419 0.116718 2 6 0 1.632892 -0.753130 -0.028262 3 6 0 1.740352 0.574513 -0.067250 4 6 0 -0.570963 1.756553 0.133485 5 6 0 -1.471952 0.732234 -0.029519 6 6 0 -1.367986 -0.647114 -0.033888 7 1 0 -0.337669 -2.304378 -0.682401 8 1 0 2.023721 -1.203380 0.878907 9 1 0 2.153515 1.042044 0.813899 10 1 0 -0.248548 2.180387 1.055542 11 1 0 -2.455795 1.139041 -0.340635 12 1 0 -2.284129 -1.188497 -0.344314 13 1 0 -0.622262 2.504096 -0.654828 14 1 0 2.078813 1.047122 -0.972105 15 1 0 1.951648 -1.308337 -0.898765 16 1 0 -0.077619 -2.012067 1.053140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.132108 0.000000 3 C 2.982763 1.332555 0.000000 4 C 3.324360 3.343897 2.603784 0.000000 5 C 2.562122 3.441855 3.216395 1.373892 0.000000 6 C 1.385968 3.002756 3.339947 2.537887 1.383267 7 H 1.092502 2.591791 3.603414 4.148646 3.306640 8 H 2.504766 1.085554 2.033817 4.006151 4.097751 9 H 3.667303 2.050105 1.079682 2.897631 3.735150 10 H 3.856826 3.649653 2.791992 1.064790 2.184313 11 H 3.462123 4.516110 4.242768 2.039290 1.109159 12 H 2.036442 3.953795 4.402433 3.440429 2.109013 13 H 4.146039 4.010963 3.106523 1.087607 2.062154 14 H 3.716010 2.081007 1.075490 2.957522 3.687215 15 H 2.515059 1.080572 2.069103 4.101543 4.079283 16 H 1.071590 2.383318 3.354205 3.910454 3.263051 6 7 8 9 10 6 C 0.000000 7 H 2.056368 0.000000 8 H 3.556164 3.037440 0.000000 9 H 3.996619 4.432093 2.250111 0.000000 10 H 3.230288 4.810562 4.079741 2.669105 0.000000 11 H 2.113710 4.057142 5.200027 4.752694 2.811700 12 H 1.108503 2.268965 4.478176 5.099947 4.177628 13 H 3.297241 4.816968 4.806136 3.464057 1.780398 14 H 3.953619 4.141964 2.914453 1.787573 3.288199 15 H 3.493594 2.505970 1.782226 2.915177 4.564140 16 H 2.170201 1.779094 2.258310 3.789827 4.195938 11 12 13 14 15 11 H 0.000000 12 H 2.333863 0.000000 13 H 2.307366 4.061216 0.000000 14 H 4.579287 4.942406 3.085327 0.000000 15 H 5.072152 4.273592 4.606426 2.360029 0.000000 16 H 4.186623 2.738582 4.858963 4.255638 2.902257 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 0.227172 -1.588968 0.117303 2 6 0 1.797183 -0.155647 -0.045605 3 6 0 1.440993 1.127574 -0.092249 4 6 0 -1.134948 1.443522 0.118460 5 6 0 -1.629155 0.170564 -0.032920 6 6 0 -1.056869 -1.088766 -0.030839 7 1 0 0.477748 -2.294965 -0.677896 8 1 0 2.323404 -0.437292 0.861144 9 1 0 1.672212 1.715132 0.783551 10 1 0 -0.973698 1.959125 1.036027 11 1 0 -2.694372 0.211703 -0.339275 12 1 0 -1.732206 -1.914584 -0.332043 13 1 0 -1.444128 2.121997 -0.673354 14 1 0 1.591821 1.681181 -1.001890 15 1 0 2.283389 -0.573590 -0.915411 16 1 0 0.629579 -1.918383 1.054244 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2141438 3.1169526 1.8858651 Standard basis: VSTO-6G (5D, 7F) 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 138.6802535150 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000938 -0.003941 0.000771 Ang= 0.47 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) = 0.214935084625 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 1.0103 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 0.021970906 -0.006135926 0.002528957 2 6 -0.002005850 -0.055767201 0.001396845 3 6 0.015140356 0.051979731 -0.001289608 4 6 0.011804352 0.008476864 0.002347437 5 6 -0.009716253 -0.011528076 0.004315620 6 6 -0.014596945 0.009730787 0.005107343 7 1 0.003675656 -0.004972556 0.000887171 8 1 -0.012870372 -0.011919698 0.006269956 9 1 -0.014836680 0.014864274 0.005017229 10 1 0.019251984 -0.012918977 0.002216968 11 1 -0.000570558 -0.006172416 -0.012395726 12 1 -0.001690576 0.005939438 -0.011832962 13 1 0.002861920 0.005272452 0.001645746 14 1 -0.016569576 0.012113734 -0.005427265 15 1 -0.014589265 -0.009507366 -0.006135057 16 1 0.012740900 0.010544934 0.005347347 ------------------------------------------------------------------- Cartesian Forces: Max 0.055767201 RMS 0.014626905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065819915 RMS 0.010416697 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08625 -0.00936 -0.00146 0.00477 0.00716 Eigenvalues --- 0.01341 0.01869 0.01905 0.02434 0.02636 Eigenvalues --- 0.02808 0.02899 0.03101 0.03180 0.03441 Eigenvalues --- 0.03787 0.04764 0.04962 0.05236 0.05512 Eigenvalues --- 0.07230 0.07605 0.09558 0.10835 0.11100 Eigenvalues --- 0.12213 0.13062 0.13188 0.27039 0.27243 Eigenvalues --- 0.27252 0.28006 0.28449 0.28677 0.29168 Eigenvalues --- 0.29532 0.29916 0.30528 0.50302 0.92494 Eigenvalues --- 0.93068 1.42781 Eigenvectors required to have negative eigenvalues: R8 R1 D37 D15 D36 1 -0.62109 -0.60817 -0.18396 0.15178 -0.15081 D21 D23 D14 A20 D11 1 -0.13818 0.13686 0.11969 0.09073 0.08090 RFO step: Lambda0=1.479092316D-03 Lambda=-5.01436030D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.06004977 RMS(Int)= 0.00535253 Iteration 2 RMS(Cart)= 0.00775366 RMS(Int)= 0.00063224 Iteration 3 RMS(Cart)= 0.00000960 RMS(Int)= 0.00063221 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02910 -0.02551 0.00000 0.06148 0.06124 4.09034 R2 2.61910 0.02048 0.00000 -0.00312 -0.00317 2.61593 R3 2.06453 0.00273 0.00000 -0.00008 -0.00008 2.06445 R4 2.02501 0.00329 0.00000 0.00106 0.00106 2.02607 R5 2.51816 0.06582 0.00000 0.01788 0.01779 2.53596 R6 2.05140 0.00555 0.00000 0.00004 0.00004 2.05144 R7 2.04199 0.00552 0.00000 -0.00181 -0.00181 2.04018 R8 4.92044 -0.02647 0.00000 -0.24895 -0.24878 4.67166 R9 2.04030 0.00485 0.00000 0.00351 0.00351 2.04381 R10 2.03238 0.00467 0.00000 0.00057 0.00057 2.03295 R11 2.59628 0.01879 0.00000 0.00118 0.00131 2.59759 R12 2.01216 0.00261 0.00000 0.00337 0.00337 2.01553 R13 2.05528 0.00230 0.00000 0.00358 0.00358 2.05886 R14 2.61400 -0.00342 0.00000 0.01103 0.01110 2.62509 R15 2.09601 0.00172 0.00000 -0.00240 -0.00240 2.09361 R16 2.09477 0.00181 0.00000 -0.00072 -0.00072 2.09404 A1 2.01687 0.00484 0.00000 -0.03053 -0.03095 1.98592 A2 1.78229 -0.00583 0.00000 -0.00786 -0.00685 1.77543 A3 1.56774 -0.00862 0.00000 -0.02501 -0.02508 1.54266 A4 1.94756 0.00202 0.00000 0.01716 0.01659 1.96415 A5 2.15593 0.00312 0.00000 0.02250 0.02158 2.17750 A6 1.93010 0.00109 0.00000 0.00691 0.00621 1.93632 A7 2.04116 -0.00423 0.00000 -0.02165 -0.02237 2.01879 A8 1.68979 -0.00873 0.00000 -0.03610 -0.03583 1.65397 A9 1.70401 -0.00872 0.00000 -0.02693 -0.02581 1.67820 A10 1.99178 0.00781 0.00000 0.01795 0.01672 2.00850 A11 2.05393 0.00967 0.00000 0.03296 0.03224 2.08617 A12 1.93253 -0.00174 0.00000 0.01413 0.01249 1.94503 A13 1.95893 -0.00270 0.00000 0.02889 0.02837 1.98730 A14 2.02463 0.00725 0.00000 0.00928 0.00922 2.03384 A15 2.08038 0.00956 0.00000 0.02620 0.02638 2.10676 A16 1.65107 -0.01045 0.00000 -0.05208 -0.05158 1.59949 A17 1.71603 -0.00977 0.00000 -0.05100 -0.05107 1.66496 A18 1.95619 -0.00231 0.00000 0.01096 0.00846 1.96464 A19 1.80752 0.00563 0.00000 0.03749 0.03701 1.84454 A20 1.54947 -0.01190 0.00000 -0.06811 -0.06745 1.48202 A21 1.87341 -0.00480 0.00000 -0.01001 -0.01041 1.86300 A22 2.21190 0.00361 0.00000 0.01789 0.01843 2.23033 A23 1.97743 0.00093 0.00000 -0.00168 -0.00185 1.97558 A24 1.94803 0.00144 0.00000 0.00592 0.00481 1.95284 A25 2.33857 -0.00196 0.00000 -0.01532 -0.01569 2.32288 A26 1.91934 0.00745 0.00000 0.02457 0.02454 1.94388 A27 2.01697 -0.00574 0.00000 -0.01116 -0.01093 2.00604 A28 2.36317 -0.00252 0.00000 -0.01923 -0.01978 2.34340 A29 1.90139 0.00783 0.00000 0.02683 0.02717 1.92856 A30 2.01062 -0.00555 0.00000 -0.00937 -0.00926 2.00136 D1 0.15568 0.00218 0.00000 0.06663 0.06671 0.22240 D2 2.27625 0.00386 0.00000 0.05438 0.05441 2.33066 D3 -2.05106 -0.00120 0.00000 0.05697 0.05690 -1.99416 D4 2.27309 0.00328 0.00000 0.06581 0.06609 2.33918 D5 -1.88953 0.00496 0.00000 0.05357 0.05379 -1.83574 D6 0.06634 -0.00011 0.00000 0.05616 0.05628 0.12262 D7 -2.07212 0.00196 0.00000 0.06656 0.06649 -2.00563 D8 0.04845 0.00364 0.00000 0.05431 0.05419 0.10263 D9 2.00432 -0.00143 0.00000 0.05690 0.05668 2.06100 D10 -0.24408 -0.00317 0.00000 -0.06585 -0.06463 -0.30871 D11 2.74979 -0.00559 0.00000 -0.08165 -0.08047 2.66931 D12 -2.26987 -0.00034 0.00000 -0.04751 -0.04675 -2.31662 D13 0.72400 -0.00276 0.00000 -0.06331 -0.06260 0.66140 D14 1.64481 -0.00885 0.00000 -0.11072 -0.11094 1.53388 D15 -1.64450 -0.01126 0.00000 -0.12653 -0.12678 -1.77129 D16 0.03397 0.00051 0.00000 -0.01792 -0.01839 0.01558 D17 1.90509 -0.01012 0.00000 -0.05946 -0.05991 1.84518 D18 -1.95665 0.00909 0.00000 0.00926 0.00909 -1.94755 D19 -1.91968 0.00922 0.00000 0.03138 0.03169 -1.88800 D20 -0.04856 -0.00140 0.00000 -0.01016 -0.00984 -0.05839 D21 2.37289 0.01780 0.00000 0.05857 0.05917 2.43206 D22 2.05477 -0.00724 0.00000 -0.04643 -0.04715 2.00763 D23 -2.35729 -0.01786 0.00000 -0.08797 -0.08867 -2.44595 D24 0.06416 0.00134 0.00000 -0.01925 -0.01966 0.04450 D25 -0.20490 -0.00245 0.00000 -0.03386 -0.03408 -0.23898 D26 2.02225 -0.00123 0.00000 -0.02890 -0.02935 1.99290 D27 -2.30109 -0.00413 0.00000 -0.04611 -0.04576 -2.34684 D28 -2.30863 -0.00429 0.00000 -0.02683 -0.02628 -2.33491 D29 -0.08148 -0.00307 0.00000 -0.02187 -0.02155 -0.10304 D30 1.87836 -0.00597 0.00000 -0.03908 -0.03796 1.84041 D31 1.99996 0.00155 0.00000 -0.02030 -0.02129 1.97867 D32 -2.05608 0.00278 0.00000 -0.01535 -0.01657 -2.07264 D33 -0.09623 -0.00012 0.00000 -0.03255 -0.03297 -0.12920 D34 0.22007 0.00258 0.00000 0.05278 0.05332 0.27339 D35 -2.77261 0.00504 0.00000 0.06991 0.07083 -2.70178 D36 -1.50399 0.01228 0.00000 0.10508 0.10523 -1.39876 D37 1.78651 0.01474 0.00000 0.12221 0.12274 1.90925 D38 2.24387 0.00067 0.00000 0.06243 0.06239 2.30627 D39 -0.74881 0.00313 0.00000 0.07956 0.07990 -0.66890 D40 -0.00395 0.00057 0.00000 0.00649 0.00760 0.00365 D41 -2.99106 0.00227 0.00000 0.02090 0.02177 -2.96929 D42 2.98245 -0.00114 0.00000 -0.00914 -0.00815 2.97430 D43 -0.00467 0.00056 0.00000 0.00528 0.00602 0.00135 Item Value Threshold Converged? Maximum Force 0.065820 0.000450 NO RMS Force 0.010417 0.000300 NO Maximum Displacement 0.226833 0.001800 NO RMS Displacement 0.065579 0.001200 NO Predicted change in Energy=-2.258154D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354958 -1.578664 0.152187 2 6 0 1.627815 -0.733835 -0.047841 3 6 0 1.688534 0.606482 -0.075227 4 6 0 -0.511192 1.712092 0.149016 5 6 0 -1.445757 0.723594 -0.048343 6 6 0 -1.374404 -0.663712 -0.047461 7 1 0 -0.340337 -2.362019 -0.609134 8 1 0 2.013397 -1.193517 0.856864 9 1 0 2.058311 1.091672 0.817848 10 1 0 -0.128513 2.073916 1.076498 11 1 0 -2.405316 1.141746 -0.411405 12 1 0 -2.287942 -1.174046 -0.412066 13 1 0 -0.547819 2.494564 -0.608224 14 1 0 1.971366 1.125352 -0.974173 15 1 0 1.905570 -1.297113 -0.925986 16 1 0 -0.060290 -1.966842 1.107170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.164517 0.000000 3 C 3.000406 1.341971 0.000000 4 C 3.294464 3.255251 2.472135 0.000000 5 C 2.555475 3.401609 3.136593 1.374587 0.000000 6 C 1.384293 3.003037 3.315984 2.535386 1.389140 7 H 1.092459 2.615273 3.635020 4.147573 3.325274 8 H 2.500802 1.085575 2.052882 3.913714 4.057149 9 H 3.660282 2.065725 1.081540 2.726647 3.628258 10 H 3.774516 3.497469 2.604130 1.066575 2.196307 11 H 3.452859 4.462749 4.142358 2.055985 1.107889 12 H 2.053904 3.957220 4.369908 3.435323 2.107750 13 H 4.148085 3.933188 2.974931 1.089503 2.063030 14 H 3.740611 2.105396 1.075790 2.787277 3.563046 15 H 2.520260 1.079614 2.096322 4.006454 4.010599 16 H 1.072149 2.388316 3.328429 3.828306 3.239317 6 7 8 9 10 6 C 0.000000 7 H 2.066160 0.000000 8 H 3.546222 3.009088 0.000000 9 H 3.951413 4.440469 2.285963 0.000000 10 H 3.210939 4.750130 3.913072 2.411204 0.000000 11 H 2.110666 4.071805 5.156256 4.630069 2.875175 12 H 1.108120 2.289820 4.484649 5.053324 4.174711 13 H 3.312462 4.861012 4.723161 3.285377 1.786352 14 H 3.905601 4.199878 2.954930 1.794445 3.084561 15 H 3.454161 2.505697 1.789109 2.961516 4.417156 16 H 2.181334 1.783337 2.227299 3.731847 4.041450 11 12 13 14 15 11 H 0.000000 12 H 2.318765 0.000000 13 H 2.306328 4.065120 0.000000 14 H 4.412746 4.872874 2.890494 0.000000 15 H 4.979614 4.226677 4.527350 2.423837 0.000000 16 H 4.179538 2.810522 4.804623 4.245147 2.906349 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 0.126910 -1.619554 0.147178 2 6 0 1.773647 -0.232117 -0.072848 3 6 0 1.439199 1.067201 -0.101183 4 6 0 -0.985553 1.481400 0.144722 5 6 0 -1.591741 0.262069 -0.043045 6 6 0 -1.117509 -1.043616 -0.042519 7 1 0 0.362931 -2.366744 -0.614049 8 1 0 2.285423 -0.555974 0.828082 9 1 0 1.659235 1.642187 0.788032 10 1 0 -0.716752 1.942305 1.068244 11 1 0 -2.635055 0.379963 -0.396619 12 1 0 -1.845111 -1.800096 -0.397856 13 1 0 -1.256737 2.216498 -0.612317 14 1 0 1.549275 1.643275 -1.003040 15 1 0 2.195757 -0.692234 -0.953576 16 1 0 0.531307 -1.901482 1.099272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1742562 3.2492665 1.9305039 Standard basis: VSTO-6G (5D, 7F) 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 139.1940757388 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999635 -0.001159 -0.002809 0.026829 Ang= -3.09 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) = 0.193016174190 A.U. after 17 cycles NFock= 16 Conv=0.24D-08 -V/T= 1.0092 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 0.012350272 -0.004681694 0.002517626 2 6 0.003399517 -0.037505019 0.000613519 3 6 0.010364370 0.037267059 -0.000018088 4 6 0.008360163 0.005178519 0.001772751 5 6 -0.006413637 -0.006327552 0.004658876 6 6 -0.009653357 0.004512972 0.004207890 7 1 0.002383432 -0.004460160 0.002167380 8 1 -0.011266901 -0.009863249 0.004543249 9 1 -0.012485678 0.010940360 0.003264108 10 1 0.014907103 -0.013022765 0.000844621 11 1 0.000918072 -0.004818674 -0.011142714 12 1 0.000603865 0.004928847 -0.011158183 13 1 0.002798888 0.004917492 0.003004574 14 1 -0.014988148 0.007908331 -0.004048958 15 1 -0.013121116 -0.006580648 -0.004695304 16 1 0.011843154 0.011606181 0.003468653 ------------------------------------------------------------------- Cartesian Forces: Max 0.037505019 RMS 0.010752920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044297876 RMS 0.007758090 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08550 -0.00307 -0.00089 0.00481 0.00705 Eigenvalues --- 0.01486 0.01892 0.01916 0.02415 0.02630 Eigenvalues --- 0.02818 0.02887 0.03101 0.03159 0.03430 Eigenvalues --- 0.03734 0.04864 0.04980 0.05150 0.05483 Eigenvalues --- 0.07249 0.07392 0.09560 0.10661 0.11012 Eigenvalues --- 0.11963 0.13031 0.13132 0.27028 0.27243 Eigenvalues --- 0.27253 0.27984 0.28449 0.28678 0.29167 Eigenvalues --- 0.29528 0.29914 0.30515 0.50258 0.92429 Eigenvalues --- 0.92781 1.42712 Eigenvectors required to have negative eigenvalues: R8 R1 D37 D15 D36 1 -0.64379 -0.59720 -0.17693 0.14713 -0.14591 D21 D23 D14 A20 D19 1 -0.14070 0.13803 0.11648 0.08414 -0.07621 RFO step: Lambda0=1.050266989D-03 Lambda=-4.03743056D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.05811710 RMS(Int)= 0.00532284 Iteration 2 RMS(Cart)= 0.00787497 RMS(Int)= 0.00067504 Iteration 3 RMS(Cart)= 0.00001069 RMS(Int)= 0.00067500 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09034 -0.02034 0.00000 0.09489 0.09468 4.18503 R2 2.61593 0.01208 0.00000 -0.00588 -0.00574 2.61020 R3 2.06445 0.00172 0.00000 -0.00179 -0.00179 2.06266 R4 2.02607 0.00214 0.00000 -0.00153 -0.00153 2.02454 R5 2.53596 0.04430 0.00000 0.01298 0.01278 2.54873 R6 2.05144 0.00396 0.00000 -0.00188 -0.00188 2.04956 R7 2.04018 0.00388 0.00000 -0.00252 -0.00252 2.03765 R8 4.67166 -0.02314 0.00000 -0.24593 -0.24587 4.42579 R9 2.04381 0.00333 0.00000 0.00481 0.00481 2.04863 R10 2.03295 0.00326 0.00000 0.00137 0.00137 2.03432 R11 2.59759 0.01150 0.00000 0.00008 0.00018 2.59777 R12 2.01553 0.00167 0.00000 0.00386 0.00386 2.01940 R13 2.05886 0.00135 0.00000 0.00271 0.00271 2.06157 R14 2.62509 -0.00218 0.00000 0.01058 0.01076 2.63585 R15 2.09361 0.00104 0.00000 -0.00212 -0.00212 2.09149 R16 2.09404 0.00090 0.00000 -0.00144 -0.00144 2.09260 A1 1.98592 0.00362 0.00000 -0.03280 -0.03289 1.95303 A2 1.77543 -0.00428 0.00000 0.00116 0.00241 1.77785 A3 1.54266 -0.00763 0.00000 -0.04249 -0.04294 1.49972 A4 1.96415 0.00133 0.00000 0.01470 0.01371 1.97786 A5 2.17750 0.00275 0.00000 0.02323 0.02174 2.19924 A6 1.93632 0.00095 0.00000 0.01328 0.01250 1.94882 A7 2.01879 -0.00289 0.00000 -0.01821 -0.01905 1.99975 A8 1.65397 -0.00732 0.00000 -0.04202 -0.04140 1.61257 A9 1.67820 -0.00692 0.00000 -0.03110 -0.03007 1.64813 A10 2.00850 0.00552 0.00000 0.02180 0.02016 2.02866 A11 2.08617 0.00725 0.00000 0.02815 0.02751 2.11368 A12 1.94503 -0.00152 0.00000 0.01336 0.01137 1.95640 A13 1.98730 -0.00201 0.00000 0.02120 0.02020 2.00750 A14 2.03384 0.00492 0.00000 0.00150 0.00130 2.03514 A15 2.10676 0.00738 0.00000 0.02578 0.02610 2.13286 A16 1.59949 -0.00799 0.00000 -0.03657 -0.03600 1.56349 A17 1.66496 -0.00788 0.00000 -0.04188 -0.04156 1.62341 A18 1.96464 -0.00217 0.00000 0.00471 0.00322 1.96786 A19 1.84454 0.00410 0.00000 0.04105 0.04030 1.88483 A20 1.48202 -0.00909 0.00000 -0.04485 -0.04442 1.43760 A21 1.86300 -0.00418 0.00000 -0.02644 -0.02650 1.83650 A22 2.23033 0.00224 0.00000 0.01073 0.01142 2.24175 A23 1.97558 0.00144 0.00000 0.00030 0.00041 1.97600 A24 1.95284 0.00083 0.00000 0.00251 0.00145 1.95429 A25 2.32288 -0.00163 0.00000 -0.01256 -0.01260 2.31028 A26 1.94388 0.00535 0.00000 0.01832 0.01810 1.96199 A27 2.00604 -0.00396 0.00000 -0.00820 -0.00817 1.99787 A28 2.34340 -0.00242 0.00000 -0.02062 -0.02054 2.32285 A29 1.92856 0.00584 0.00000 0.02250 0.02254 1.95110 A30 2.00136 -0.00368 0.00000 -0.00396 -0.00423 1.99713 D1 0.22240 0.00254 0.00000 -0.00268 -0.00176 0.22063 D2 2.33066 0.00346 0.00000 -0.00967 -0.00915 2.32152 D3 -1.99416 -0.00012 0.00000 -0.00661 -0.00604 -2.00019 D4 2.33918 0.00325 0.00000 -0.00096 -0.00035 2.33883 D5 -1.83574 0.00416 0.00000 -0.00795 -0.00773 -1.84348 D6 0.12262 0.00059 0.00000 -0.00488 -0.00463 0.11800 D7 -2.00563 0.00240 0.00000 0.00369 0.00369 -2.00194 D8 0.10263 0.00331 0.00000 -0.00330 -0.00369 0.09895 D9 2.06100 -0.00026 0.00000 -0.00024 -0.00058 2.06042 D10 -0.30871 -0.00310 0.00000 -0.03737 -0.03562 -0.34433 D11 2.66931 -0.00535 0.00000 -0.05383 -0.05234 2.61697 D12 -2.31662 -0.00094 0.00000 -0.02707 -0.02600 -2.34263 D13 0.66140 -0.00319 0.00000 -0.04353 -0.04273 0.61867 D14 1.53388 -0.00879 0.00000 -0.10856 -0.10857 1.42531 D15 -1.77129 -0.01103 0.00000 -0.12502 -0.12529 -1.89658 D16 0.01558 0.00012 0.00000 0.04866 0.04840 0.06398 D17 1.84518 -0.00835 0.00000 0.01677 0.01631 1.86149 D18 -1.94755 0.00723 0.00000 0.06986 0.06972 -1.87784 D19 -1.88800 0.00778 0.00000 0.10037 0.10095 -1.78704 D20 -0.05839 -0.00069 0.00000 0.06847 0.06886 0.01047 D21 2.43206 0.01489 0.00000 0.12157 0.12227 2.55433 D22 2.00763 -0.00624 0.00000 0.01220 0.01172 2.01934 D23 -2.44595 -0.01472 0.00000 -0.01970 -0.02038 -2.46633 D24 0.04450 0.00087 0.00000 0.03340 0.03303 0.07753 D25 -0.23898 -0.00238 0.00000 -0.08054 -0.08112 -0.32009 D26 1.99290 -0.00221 0.00000 -0.07786 -0.07850 1.91440 D27 -2.34684 -0.00406 0.00000 -0.08874 -0.08847 -2.43532 D28 -2.33491 -0.00314 0.00000 -0.06907 -0.06902 -2.40393 D29 -0.10304 -0.00298 0.00000 -0.06638 -0.06640 -0.16944 D30 1.84041 -0.00482 0.00000 -0.07727 -0.07638 1.76403 D31 1.97867 0.00052 0.00000 -0.06664 -0.06745 1.91122 D32 -2.07264 0.00068 0.00000 -0.06396 -0.06483 -2.13748 D33 -0.12920 -0.00116 0.00000 -0.07485 -0.07481 -0.20401 D34 0.27339 0.00270 0.00000 0.05500 0.05517 0.32856 D35 -2.70178 0.00484 0.00000 0.07453 0.07526 -2.62652 D36 -1.39876 0.01053 0.00000 0.07699 0.07690 -1.32187 D37 1.90925 0.01268 0.00000 0.09651 0.09699 2.00624 D38 2.30627 0.00094 0.00000 0.04858 0.04838 2.35465 D39 -0.66890 0.00309 0.00000 0.06811 0.06848 -0.60043 D40 0.00365 0.00022 0.00000 0.01160 0.01273 0.01638 D41 -2.96929 0.00187 0.00000 0.02683 0.02799 -2.94130 D42 2.97430 -0.00131 0.00000 -0.00657 -0.00580 2.96850 D43 0.00135 0.00035 0.00000 0.00866 0.00947 0.01082 Item Value Threshold Converged? Maximum Force 0.044298 0.000450 NO RMS Force 0.007758 0.000300 NO Maximum Displacement 0.241943 0.001800 NO RMS Displacement 0.063395 0.001200 NO Predicted change in Energy=-1.679474D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383662 -1.603299 0.168570 2 6 0 1.629698 -0.705728 -0.044263 3 6 0 1.639973 0.641753 -0.101424 4 6 0 -0.450570 1.660891 0.174411 5 6 0 -1.418910 0.712669 -0.055689 6 6 0 -1.385825 -0.681743 -0.064404 7 1 0 -0.351927 -2.403890 -0.572675 8 1 0 1.975142 -1.148870 0.883424 9 1 0 2.000938 1.162270 0.778355 10 1 0 -0.022443 1.960708 1.106485 11 1 0 -2.352580 1.151589 -0.456369 12 1 0 -2.294140 -1.158755 -0.481130 13 1 0 -0.468495 2.478008 -0.548184 14 1 0 1.843336 1.175743 -1.013776 15 1 0 1.896315 -1.301725 -0.902395 16 1 0 -0.048382 -1.939953 1.128788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.214622 0.000000 3 C 3.034511 1.348732 0.000000 4 C 3.264880 3.158515 2.342029 0.000000 5 C 2.546711 3.362438 3.060047 1.374683 0.000000 6 C 1.381257 3.015685 3.302797 2.533707 1.394832 7 H 1.091512 2.662670 3.669562 4.134043 3.334467 8 H 2.506287 1.084578 2.070892 3.779092 3.983321 9 H 3.702232 2.074593 1.084087 2.573570 3.548680 10 H 3.703013 3.341208 2.441786 1.068619 2.204172 11 H 3.443340 4.413388 4.040594 2.067586 1.106767 12 H 2.066315 3.973989 4.343185 3.432039 2.109326 13 H 4.144635 3.846105 2.831442 1.090937 2.064525 14 H 3.752404 2.127329 1.076516 2.628528 3.431416 15 H 2.536968 1.078280 2.117633 3.929945 3.970568 16 H 1.071339 2.390672 3.321020 3.746821 3.212123 6 7 8 9 10 6 C 0.000000 7 H 2.071974 0.000000 8 H 3.523163 3.018369 0.000000 9 H 3.947251 4.480932 2.313671 0.000000 10 H 3.195676 4.688055 3.702645 2.199828 0.000000 11 H 2.109351 4.081369 5.080977 4.525237 2.920055 12 H 1.107356 2.308882 4.482061 5.041939 4.172791 13 H 3.325593 4.883351 4.601641 3.096606 1.790109 14 H 3.844352 4.222265 3.003426 1.799098 2.931350 15 H 3.443696 2.525485 1.794082 2.984483 4.284939 16 H 2.189874 1.789512 2.186473 3.734475 3.900811 11 12 13 14 15 11 H 0.000000 12 H 2.311216 0.000000 13 H 2.305991 4.069831 0.000000 14 H 4.232847 4.780407 2.693925 0.000000 15 H 4.926540 4.214002 4.472602 2.480536 0.000000 16 H 4.168894 2.871504 4.744165 4.228089 2.883554 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 -0.090263 -1.648324 0.161885 2 6 0 1.729364 -0.408453 -0.075234 3 6 0 1.500112 0.919532 -0.129794 4 6 0 -0.734060 1.552424 0.175206 5 6 0 -1.522119 0.447633 -0.044232 6 6 0 -1.242749 -0.918882 -0.056200 7 1 0 0.073007 -2.430867 -0.581330 8 1 0 2.159970 -0.783133 0.846994 9 1 0 1.774715 1.496013 0.746281 10 1 0 -0.353592 1.923604 1.102252 11 1 0 -2.523937 0.714148 -0.431874 12 1 0 -2.057630 -1.549337 -0.462072 13 1 0 -0.905883 2.353232 -0.545439 14 1 0 1.593705 1.480818 -1.043624 15 1 0 2.086019 -0.948074 -0.937958 16 1 0 0.311910 -1.919990 1.116987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1470334 3.3662023 1.9707375 Standard basis: VSTO-6G (5D, 7F) 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 139.7017129213 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998260 -0.001111 -0.002625 0.058894 Ang= -6.76 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) = 0.176915192277 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 1.0085 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 0.005832598 -0.003347660 0.002005432 2 6 0.005879815 -0.024160279 0.001078148 3 6 0.008108938 0.026054428 -0.000535353 4 6 0.005566013 0.004145616 0.001357437 5 6 -0.004993903 -0.004466061 0.004360162 6 6 -0.005772507 0.002183265 0.003627432 7 1 0.001472229 -0.004457927 0.003227472 8 1 -0.008688847 -0.007700005 0.003082651 9 1 -0.010238569 0.008166412 0.002061651 10 1 0.010163923 -0.012148135 0.000652110 11 1 0.001716349 -0.003790541 -0.009808027 12 1 0.001979202 0.004287098 -0.010115803 13 1 0.002487088 0.004605822 0.003871548 14 1 -0.011764730 0.003711965 -0.003102284 15 1 -0.012466506 -0.004753858 -0.003972820 16 1 0.010718909 0.011669859 0.002210244 ------------------------------------------------------------------- Cartesian Forces: Max 0.026054428 RMS 0.008003450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028719024 RMS 0.005706505 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08537 -0.00154 0.00162 0.00482 0.00719 Eigenvalues --- 0.01585 0.01900 0.01912 0.02417 0.02623 Eigenvalues --- 0.02846 0.02898 0.03089 0.03134 0.03486 Eigenvalues --- 0.03695 0.04909 0.05020 0.05189 0.05582 Eigenvalues --- 0.07177 0.07307 0.09562 0.10507 0.10915 Eigenvalues --- 0.11705 0.12997 0.13074 0.27017 0.27243 Eigenvalues --- 0.27254 0.27963 0.28448 0.28677 0.29167 Eigenvalues --- 0.29524 0.29914 0.30502 0.50236 0.92322 Eigenvalues --- 0.92530 1.42534 Eigenvectors required to have negative eigenvalues: R8 R1 D37 D15 D36 1 -0.64723 -0.59381 -0.17608 0.14895 -0.14544 D21 D23 D14 A20 D19 1 -0.14243 0.14142 0.11917 0.08216 -0.07553 RFO step: Lambda0=4.360225131D-04 Lambda=-3.16019839D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.712 Iteration 1 RMS(Cart)= 0.10299953 RMS(Int)= 0.00520115 Iteration 2 RMS(Cart)= 0.00615676 RMS(Int)= 0.00151279 Iteration 3 RMS(Cart)= 0.00002750 RMS(Int)= 0.00151253 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00151253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18503 -0.01630 0.00000 -0.07639 -0.07742 4.10761 R2 2.61020 0.00633 0.00000 -0.01150 -0.01199 2.59821 R3 2.06266 0.00112 0.00000 -0.00062 -0.00062 2.06204 R4 2.02454 0.00167 0.00000 0.00474 0.00474 2.02928 R5 2.54873 0.02872 0.00000 0.02120 0.02079 2.56952 R6 2.04956 0.00302 0.00000 0.00610 0.00610 2.05566 R7 2.03765 0.00271 0.00000 -0.00106 -0.00106 2.03660 R8 4.42579 -0.01707 0.00000 -0.20085 -0.20016 4.22564 R9 2.04863 0.00219 0.00000 -0.00060 -0.00060 2.04802 R10 2.03432 0.00225 0.00000 0.00009 0.00009 2.03441 R11 2.59777 0.00747 0.00000 -0.00589 -0.00489 2.59289 R12 2.01940 0.00123 0.00000 0.00684 0.00684 2.02623 R13 2.06157 0.00084 0.00000 -0.00439 -0.00439 2.05718 R14 2.63585 -0.00241 0.00000 0.01799 0.01838 2.65423 R15 2.09149 0.00060 0.00000 -0.00118 -0.00118 2.09031 R16 2.09260 0.00034 0.00000 -0.00448 -0.00448 2.08812 A1 1.95303 0.00250 0.00000 -0.02079 -0.02487 1.92816 A2 1.77785 -0.00298 0.00000 -0.01269 -0.01000 1.76785 A3 1.49972 -0.00645 0.00000 -0.05457 -0.05307 1.44664 A4 1.97786 0.00103 0.00000 0.01777 0.01763 1.99549 A5 2.19924 0.00213 0.00000 0.02437 0.02238 2.22163 A6 1.94882 0.00063 0.00000 0.00977 0.00804 1.95685 A7 1.99975 -0.00113 0.00000 0.00344 -0.00136 1.99839 A8 1.61257 -0.00575 0.00000 -0.06795 -0.06629 1.54628 A9 1.64813 -0.00623 0.00000 -0.06280 -0.05911 1.58902 A10 2.02866 0.00312 0.00000 0.00667 0.00508 2.03373 A11 2.11368 0.00563 0.00000 0.05285 0.05180 2.16547 A12 1.95640 -0.00119 0.00000 0.01613 0.01117 1.96757 A13 2.00750 -0.00232 0.00000 0.00387 0.00065 2.00815 A14 2.03514 0.00343 0.00000 0.02158 0.01993 2.05507 A15 2.13286 0.00506 0.00000 0.02648 0.02559 2.15845 A16 1.56349 -0.00570 0.00000 -0.05130 -0.04900 1.51449 A17 1.62341 -0.00510 0.00000 -0.06514 -0.06337 1.56003 A18 1.96786 -0.00165 0.00000 0.01368 0.00979 1.97766 A19 1.88483 0.00249 0.00000 0.01714 0.01549 1.90032 A20 1.43760 -0.00575 0.00000 -0.05797 -0.05766 1.37994 A21 1.83650 -0.00351 0.00000 -0.04217 -0.04143 1.79507 A22 2.24175 0.00087 0.00000 -0.00815 -0.00818 2.23357 A23 1.97600 0.00175 0.00000 0.03897 0.03861 2.01461 A24 1.95429 0.00045 0.00000 0.00553 0.00315 1.95745 A25 2.31028 -0.00116 0.00000 -0.01638 -0.01766 2.29262 A26 1.96199 0.00376 0.00000 0.02809 0.02861 1.99060 A27 1.99787 -0.00283 0.00000 -0.01210 -0.01145 1.98641 A28 2.32285 -0.00190 0.00000 -0.03496 -0.03800 2.28485 A29 1.95110 0.00435 0.00000 0.04073 0.04227 1.99337 A30 1.99713 -0.00270 0.00000 -0.00775 -0.00644 1.99069 D1 0.22063 0.00283 0.00000 0.20386 0.20408 0.42472 D2 2.32152 0.00285 0.00000 0.17489 0.17435 2.49587 D3 -2.00019 0.00060 0.00000 0.17940 0.18016 -1.82003 D4 2.33883 0.00350 0.00000 0.20709 0.20712 2.54594 D5 -1.84348 0.00352 0.00000 0.17812 0.17739 -1.66609 D6 0.11800 0.00127 0.00000 0.18264 0.18320 0.30119 D7 -2.00194 0.00285 0.00000 0.20621 0.20593 -1.79600 D8 0.09895 0.00288 0.00000 0.17724 0.17621 0.27515 D9 2.06042 0.00062 0.00000 0.18176 0.18201 2.24244 D10 -0.34433 -0.00296 0.00000 -0.12450 -0.12241 -0.46673 D11 2.61697 -0.00491 0.00000 -0.13809 -0.13661 2.48036 D12 -2.34263 -0.00150 0.00000 -0.10616 -0.10447 -2.44709 D13 0.61867 -0.00345 0.00000 -0.11975 -0.11867 0.50000 D14 1.42531 -0.00846 0.00000 -0.20203 -0.20277 1.22254 D15 -1.89658 -0.01041 0.00000 -0.21562 -0.21697 -2.11355 D16 0.06398 -0.00012 0.00000 -0.13354 -0.13437 -0.07039 D17 1.86149 -0.00674 0.00000 -0.18329 -0.18440 1.67709 D18 -1.87784 0.00523 0.00000 -0.06557 -0.06510 -1.94293 D19 -1.78704 0.00601 0.00000 -0.05327 -0.05279 -1.83984 D20 0.01047 -0.00061 0.00000 -0.10302 -0.10283 -0.09236 D21 2.55433 0.01135 0.00000 0.01470 0.01648 2.57080 D22 2.01934 -0.00552 0.00000 -0.17842 -0.18010 1.83925 D23 -2.46633 -0.01214 0.00000 -0.22818 -0.23013 -2.69646 D24 0.07753 -0.00017 0.00000 -0.11046 -0.11083 -0.03330 D25 -0.32009 -0.00227 0.00000 0.02373 0.02264 -0.29746 D26 1.91440 -0.00292 0.00000 -0.00126 -0.00224 1.91216 D27 -2.43532 -0.00369 0.00000 -0.00776 -0.00750 -2.44282 D28 -2.40393 -0.00254 0.00000 0.02558 0.02541 -2.37851 D29 -0.16944 -0.00318 0.00000 0.00060 0.00054 -0.16890 D30 1.76403 -0.00396 0.00000 -0.00591 -0.00472 1.75931 D31 1.91122 -0.00050 0.00000 0.01558 0.01442 1.92564 D32 -2.13748 -0.00115 0.00000 -0.00941 -0.01045 -2.14793 D33 -0.20401 -0.00192 0.00000 -0.01592 -0.01571 -0.21972 D34 0.32856 0.00310 0.00000 0.08462 0.08401 0.41257 D35 -2.62652 0.00488 0.00000 0.08765 0.08772 -2.53880 D36 -1.32187 0.00838 0.00000 0.15108 0.15102 -1.17085 D37 2.00624 0.01017 0.00000 0.15410 0.15474 2.16098 D38 2.35465 0.00137 0.00000 0.06598 0.06531 2.41995 D39 -0.60043 0.00315 0.00000 0.06900 0.06902 -0.53141 D40 0.01638 0.00000 0.00000 -0.00748 -0.00664 0.00974 D41 -2.94130 0.00144 0.00000 0.00271 0.00371 -2.93759 D42 2.96850 -0.00127 0.00000 -0.00728 -0.00704 2.96146 D43 0.01082 0.00017 0.00000 0.00291 0.00331 0.01413 Item Value Threshold Converged? Maximum Force 0.028719 0.000450 NO RMS Force 0.005707 0.000300 NO Maximum Displacement 0.357786 0.001800 NO RMS Displacement 0.104706 0.001200 NO Predicted change in Energy=-2.386761D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368956 -1.585653 0.241148 2 6 0 1.581112 -0.693765 -0.114569 3 6 0 1.593507 0.665564 -0.083882 4 6 0 -0.408666 1.625190 0.181837 5 6 0 -1.384177 0.703910 -0.104996 6 6 0 -1.369322 -0.700418 -0.084450 7 1 0 -0.321391 -2.466474 -0.401172 8 1 0 1.946517 -1.203102 0.774464 9 1 0 1.879182 1.146725 0.844247 10 1 0 0.044032 1.832806 1.131389 11 1 0 -2.283771 1.134072 -0.583786 12 1 0 -2.250052 -1.167244 -0.561291 13 1 0 -0.359314 2.478855 -0.491882 14 1 0 1.760229 1.280665 -0.951546 15 1 0 1.706982 -1.278637 -1.010985 16 1 0 0.042555 -1.772826 1.215199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.173652 0.000000 3 C 3.004145 1.359732 0.000000 4 C 3.211637 3.069955 2.236110 0.000000 5 C 2.528357 3.278189 2.978006 1.372097 0.000000 6 C 1.374914 2.950595 3.262555 2.530261 1.404557 7 H 1.091184 2.616134 3.684722 4.133913 3.356869 8 H 2.406696 1.087808 2.086454 3.727913 3.937470 9 H 3.589393 2.096563 1.083767 2.429397 3.427340 10 H 3.556537 3.209141 2.289150 1.072236 2.200644 11 H 3.426944 4.300985 3.937345 2.084081 1.106142 12 H 2.087463 3.886073 4.284863 3.426460 2.111673 13 H 4.130091 3.738065 2.695922 1.088612 2.085774 14 H 3.764536 2.151973 1.076562 2.471308 3.307050 15 H 2.443689 1.077720 2.156923 3.785632 3.782403 16 H 1.073848 2.302133 3.168409 3.580217 3.148444 6 7 8 9 10 6 C 0.000000 7 H 2.077842 0.000000 8 H 3.461967 2.849849 0.000000 9 H 3.850610 4.410079 2.351827 0.000000 10 H 3.145323 4.578874 3.600498 1.980135 0.000000 11 H 2.109718 4.104658 5.020216 4.401093 2.974680 12 H 1.104984 2.330959 4.404171 4.937668 4.138634 13 H 3.360639 4.946306 4.525185 2.927572 1.793064 14 H 3.804029 4.321702 3.030332 1.804706 2.754779 15 H 3.264423 2.428400 1.803028 3.058418 4.127499 16 H 2.198305 1.796179 2.035659 3.469090 3.606606 11 12 13 14 15 11 H 0.000000 12 H 2.301673 0.000000 13 H 2.349558 4.107767 0.000000 14 H 4.063333 4.714543 2.477783 0.000000 15 H 4.682924 3.984063 4.319467 2.560546 0.000000 16 H 4.134997 2.962886 4.599176 4.119344 2.823196 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 -0.191789 -1.619763 0.227701 2 6 0 1.643373 -0.520090 -0.156568 3 6 0 1.510194 0.832362 -0.111746 4 6 0 -0.577652 1.568515 0.203156 5 6 0 -1.454158 0.549985 -0.074307 6 6 0 -1.288002 -0.844699 -0.068916 7 1 0 -0.063021 -2.484900 -0.424711 8 1 0 2.079609 -0.994580 0.719721 9 1 0 1.761501 1.333658 0.815668 10 1 0 -0.130478 1.815674 1.145832 11 1 0 -2.404430 0.884781 -0.530862 12 1 0 -2.123056 -1.399627 -0.533383 13 1 0 -0.634212 2.428172 -0.462328 14 1 0 1.591958 1.469123 -0.975942 15 1 0 1.812940 -1.080437 -1.061409 16 1 0 0.257389 -1.769725 1.191496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1786653 3.5496975 2.0542714 Standard basis: VSTO-6G (5D, 7F) 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 140.8340768297 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999396 -0.001750 -0.004507 0.034413 Ang= -3.98 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) = 0.155368622925 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0074 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 0.004830288 -0.004449004 0.002199138 2 6 0.004154649 -0.013145362 0.001160633 3 6 0.002803171 0.012509029 -0.001033158 4 6 0.006512768 0.002247720 0.002731709 5 6 -0.007265226 -0.006700929 0.001316571 6 6 -0.005572974 0.008130988 0.002117135 7 1 0.000490424 -0.004116234 0.004344806 8 1 -0.004700532 -0.004841791 0.000652717 9 1 -0.002136593 0.003985804 0.001042344 10 1 0.003967836 -0.008933311 0.001808701 11 1 0.003338319 -0.002484924 -0.007664028 12 1 0.003157192 0.002467721 -0.007296895 13 1 -0.000693260 0.004237852 0.003896946 14 1 -0.007421984 0.000436990 -0.003251212 15 1 -0.005970510 0.000995724 -0.003154122 16 1 0.004506434 0.009659727 0.001128716 ------------------------------------------------------------------- Cartesian Forces: Max 0.013145362 RMS 0.005142690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012105336 RMS 0.003176680 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08508 -0.00039 0.00124 0.00484 0.00686 Eigenvalues --- 0.01619 0.01893 0.01969 0.02354 0.02607 Eigenvalues --- 0.02838 0.02980 0.03084 0.03111 0.03445 Eigenvalues --- 0.03714 0.04881 0.05011 0.05283 0.05493 Eigenvalues --- 0.07218 0.07262 0.09537 0.10235 0.10676 Eigenvalues --- 0.11300 0.12967 0.13006 0.26999 0.27242 Eigenvalues --- 0.27253 0.27915 0.28446 0.28675 0.29166 Eigenvalues --- 0.29518 0.29911 0.30483 0.50255 0.91844 Eigenvalues --- 0.92109 1.42157 Eigenvectors required to have negative eigenvalues: R8 R1 D37 D15 D36 1 -0.64890 -0.59205 -0.17687 0.14948 -0.14819 D21 D23 D14 D18 D19 1 -0.14644 0.14363 0.12042 -0.08029 -0.07971 RFO step: Lambda0=4.003801441D-05 Lambda=-1.92994465D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.956 Iteration 1 RMS(Cart)= 0.12389811 RMS(Int)= 0.03448019 Iteration 2 RMS(Cart)= 0.03704722 RMS(Int)= 0.00331222 Iteration 3 RMS(Cart)= 0.00095620 RMS(Int)= 0.00321211 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00321211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10761 -0.00765 0.00000 -0.11136 -0.11279 3.99482 R2 2.59821 0.00604 0.00000 -0.00560 -0.00750 2.59071 R3 2.06204 0.00079 0.00000 -0.00173 -0.00173 2.06031 R4 2.02928 0.00107 0.00000 0.01370 0.01370 2.04298 R5 2.56952 0.01211 0.00000 0.03115 0.03186 2.60138 R6 2.05566 0.00122 0.00000 0.00630 0.00630 2.06196 R7 2.03660 0.00139 0.00000 0.00963 0.00963 2.04622 R8 4.22564 -0.00766 0.00000 -0.18625 -0.18417 4.04147 R9 2.04802 0.00210 0.00000 0.01427 0.01427 2.06229 R10 2.03441 0.00172 0.00000 0.00715 0.00715 2.04156 R11 2.59289 0.00510 0.00000 0.00068 0.00161 2.59450 R12 2.02623 0.00155 0.00000 0.01425 0.01425 2.04048 R13 2.05718 0.00088 0.00000 0.00129 0.00129 2.05847 R14 2.65423 -0.00681 0.00000 -0.01154 -0.01231 2.64192 R15 2.09031 -0.00036 0.00000 -0.00343 -0.00343 2.08687 R16 2.08812 -0.00041 0.00000 -0.00129 -0.00129 2.08683 A1 1.92816 0.00027 0.00000 -0.05647 -0.06940 1.85876 A2 1.76785 -0.00147 0.00000 -0.01799 -0.01076 1.75709 A3 1.44664 -0.00157 0.00000 0.03749 0.04023 1.48687 A4 1.99549 0.00083 0.00000 0.03415 0.03557 2.03106 A5 2.22163 -0.00002 0.00000 -0.02609 -0.02592 2.19571 A6 1.95685 0.00047 0.00000 0.01026 0.00987 1.96672 A7 1.99839 -0.00140 0.00000 -0.03149 -0.04265 1.95574 A8 1.54628 -0.00246 0.00000 -0.02735 -0.02374 1.52255 A9 1.58902 -0.00153 0.00000 0.01257 0.01818 1.60720 A10 2.03373 0.00126 0.00000 0.00106 0.00062 2.03436 A11 2.16547 0.00155 0.00000 0.01059 0.01153 2.17700 A12 1.96757 -0.00021 0.00000 0.01245 0.01184 1.97942 A13 2.00815 -0.00070 0.00000 0.01138 0.00404 2.01218 A14 2.05507 -0.00011 0.00000 -0.00700 -0.00756 2.04752 A15 2.15845 0.00249 0.00000 0.02529 0.02554 2.18399 A16 1.51449 -0.00143 0.00000 0.02853 0.03166 1.54615 A17 1.56003 -0.00270 0.00000 -0.07838 -0.07475 1.48528 A18 1.97766 -0.00031 0.00000 -0.00061 -0.00048 1.97717 A19 1.90032 0.00087 0.00000 -0.02278 -0.02916 1.87116 A20 1.37994 -0.00127 0.00000 0.05679 0.05866 1.43860 A21 1.79507 -0.00109 0.00000 -0.03099 -0.02741 1.76766 A22 2.23357 -0.00032 0.00000 -0.02969 -0.02915 2.20443 A23 2.01461 0.00015 0.00000 0.01649 0.01645 2.03106 A24 1.95745 0.00075 0.00000 0.01100 0.01142 1.96887 A25 2.29262 -0.00143 0.00000 -0.03895 -0.04655 2.24607 A26 1.99060 0.00196 0.00000 0.02998 0.03364 2.02423 A27 1.98641 -0.00071 0.00000 0.01099 0.01457 2.00099 A28 2.28485 0.00000 0.00000 -0.02814 -0.03899 2.24586 A29 1.99337 0.00133 0.00000 0.02794 0.03329 2.02666 A30 1.99069 -0.00150 0.00000 0.00456 0.00943 2.00012 D1 0.42472 0.00261 0.00000 0.30565 0.30422 0.72894 D2 2.49587 0.00247 0.00000 0.28604 0.28574 2.78161 D3 -1.82003 0.00227 0.00000 0.29799 0.29675 -1.52328 D4 2.54594 0.00288 0.00000 0.30914 0.30914 2.85508 D5 -1.66609 0.00274 0.00000 0.28953 0.29066 -1.37543 D6 0.30119 0.00254 0.00000 0.30148 0.30167 0.60286 D7 -1.79600 0.00319 0.00000 0.32684 0.32631 -1.46969 D8 0.27515 0.00305 0.00000 0.30723 0.30783 0.58298 D9 2.24244 0.00284 0.00000 0.31919 0.31884 2.56128 D10 -0.46673 -0.00344 0.00000 -0.24450 -0.24001 -0.70674 D11 2.48036 -0.00473 0.00000 -0.21351 -0.21095 2.26941 D12 -2.44709 -0.00228 0.00000 -0.20558 -0.20134 -2.64844 D13 0.50000 -0.00358 0.00000 -0.17459 -0.17229 0.32771 D14 1.22254 -0.00533 0.00000 -0.25222 -0.25242 0.97012 D15 -2.11355 -0.00662 0.00000 -0.22124 -0.22337 -2.33692 D16 -0.07039 0.00000 0.00000 -0.14740 -0.14757 -0.21796 D17 1.67709 -0.00231 0.00000 -0.10826 -0.10927 1.56782 D18 -1.94293 0.00261 0.00000 -0.06575 -0.06453 -2.00747 D19 -1.83984 0.00321 0.00000 -0.09483 -0.09378 -1.93362 D20 -0.09236 0.00090 0.00000 -0.05569 -0.05548 -0.14784 D21 2.57080 0.00582 0.00000 -0.01318 -0.01074 2.56006 D22 1.83925 -0.00227 0.00000 -0.14973 -0.15152 1.68773 D23 -2.69646 -0.00458 0.00000 -0.11059 -0.11321 -2.80967 D24 -0.03330 0.00034 0.00000 -0.06807 -0.06848 -0.10177 D25 -0.29746 -0.00305 0.00000 -0.06153 -0.06247 -0.35993 D26 1.91216 -0.00373 0.00000 -0.07716 -0.07753 1.83463 D27 -2.44282 -0.00305 0.00000 -0.05232 -0.05352 -2.49634 D28 -2.37851 -0.00207 0.00000 -0.07030 -0.07122 -2.44973 D29 -0.16890 -0.00275 0.00000 -0.08594 -0.08627 -0.25517 D30 1.75931 -0.00206 0.00000 -0.06110 -0.06227 1.69705 D31 1.92564 -0.00198 0.00000 -0.07384 -0.07338 1.85227 D32 -2.14793 -0.00267 0.00000 -0.08948 -0.08843 -2.23636 D33 -0.21972 -0.00198 0.00000 -0.06464 -0.06443 -0.28414 D34 0.41257 0.00353 0.00000 0.18997 0.18699 0.59956 D35 -2.53880 0.00480 0.00000 0.17329 0.17227 -2.36653 D36 -1.17085 0.00463 0.00000 0.14353 0.14324 -1.02760 D37 2.16098 0.00591 0.00000 0.12685 0.12852 2.28950 D38 2.41995 0.00285 0.00000 0.14525 0.14247 2.56242 D39 -0.53141 0.00412 0.00000 0.12856 0.12775 -0.40366 D40 0.00974 -0.00027 0.00000 -0.00480 -0.00420 0.00555 D41 -2.93759 0.00077 0.00000 -0.03782 -0.03510 -2.97269 D42 2.96146 -0.00131 0.00000 0.01349 0.01211 2.97357 D43 0.01413 -0.00027 0.00000 -0.01953 -0.01880 -0.00467 Item Value Threshold Converged? Maximum Force 0.012105 0.000450 NO RMS Force 0.003177 0.000300 NO Maximum Displacement 0.588428 0.001800 NO RMS Displacement 0.153156 0.001200 NO Predicted change in Energy=-2.028651D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.346815 -1.532195 0.359087 2 6 0 1.508934 -0.703681 -0.222819 3 6 0 1.527376 0.666468 -0.091085 4 6 0 -0.378853 1.578359 0.238442 5 6 0 -1.333522 0.692272 -0.195667 6 6 0 -1.317407 -0.704708 -0.143611 7 1 0 -0.275171 -2.523184 -0.089790 8 1 0 1.959655 -1.277905 0.588172 9 1 0 1.857240 1.073094 0.866423 10 1 0 -0.001672 1.668874 1.246143 11 1 0 -2.153170 1.121248 -0.798733 12 1 0 -2.129490 -1.195155 -0.708827 13 1 0 -0.276659 2.498868 -0.334952 14 1 0 1.618526 1.368363 -0.907284 15 1 0 1.493651 -1.232472 -1.167612 16 1 0 0.055845 -1.498579 1.361837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.113966 0.000000 3 C 2.923930 1.376592 0.000000 4 C 3.113058 2.997367 2.138654 0.000000 5 C 2.495916 3.166857 2.862925 1.372952 0.000000 6 C 1.370945 2.827451 3.158429 2.497848 1.398042 7 H 1.090267 2.551728 3.663749 4.115962 3.386809 8 H 2.331726 1.091141 2.104481 3.707988 3.916761 9 H 3.450040 2.112983 1.091318 2.376923 3.384379 10 H 3.339586 3.173137 2.265167 1.079777 2.192349 11 H 3.412365 4.131955 3.775449 2.105442 1.104325 12 H 2.105224 3.703495 4.149688 3.413859 2.111700 13 H 4.090976 3.668411 2.582964 1.089294 2.097654 14 H 3.725520 2.184919 1.080346 2.312208 3.110962 15 H 2.409971 1.082814 2.183123 3.658419 3.555591 16 H 1.081097 2.292262 2.993963 3.304320 3.025886 6 7 8 9 10 6 C 0.000000 7 H 2.096666 0.000000 8 H 3.406347 2.646658 0.000000 9 H 3.776127 4.288908 2.369622 0.000000 10 H 3.049011 4.408273 3.600450 1.988642 0.000000 11 H 2.112298 4.160694 4.959312 4.342632 3.018337 12 H 1.104303 2.363338 4.290706 4.849781 4.068437 13 H 3.373821 5.028033 4.485228 2.833665 1.806756 14 H 3.674306 4.404376 3.058675 1.813892 2.711567 15 H 3.037954 2.440567 1.817141 3.095986 4.059559 16 H 2.186876 1.807375 2.066820 3.178673 3.170088 11 12 13 14 15 11 H 0.000000 12 H 2.318269 0.000000 13 H 2.373652 4.149527 0.000000 14 H 3.781341 4.545177 2.279765 0.000000 15 H 4.356074 3.652263 4.213101 2.616813 0.000000 16 H 4.051087 3.025789 4.355369 3.976209 2.921679 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 -0.105563 -1.571103 0.349513 2 6 0 1.588782 -0.466119 -0.264541 3 6 0 1.404942 0.889568 -0.111833 4 6 0 -0.607099 1.500467 0.278464 5 6 0 -1.429203 0.486088 -0.146006 6 6 0 -1.202308 -0.893099 -0.116266 7 1 0 0.102012 -2.534671 -0.116461 8 1 0 2.141907 -0.975582 0.526085 9 1 0 1.695354 1.329824 0.843577 10 1 0 -0.221166 1.634752 1.277935 11 1 0 -2.319641 0.794027 -0.722050 12 1 0 -1.946325 -1.493373 -0.669073 13 1 0 -0.659414 2.432591 -0.282757 14 1 0 1.368068 1.606790 -0.918915 15 1 0 1.627944 -0.979986 -1.216850 16 1 0 0.313958 -1.489176 1.342520 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2371352 3.7720748 2.1970703 Standard basis: VSTO-6G (5D, 7F) 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 142.2374744399 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999763 -0.000340 -0.004248 -0.021326 Ang= -2.49 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) = 0.135393057468 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 1.0065 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 0.019467167 -0.004711629 0.004787325 2 6 -0.005800341 -0.011477829 0.003130275 3 6 -0.006450518 0.012376784 0.002322513 4 6 0.016749628 0.002454003 0.005038366 5 6 -0.011910342 -0.008612246 -0.003757540 6 6 -0.015351038 0.009849129 -0.004084827 7 1 0.000061905 -0.001757949 0.004270671 8 1 -0.000946957 -0.002559620 -0.002258136 9 1 0.001459018 0.001042186 -0.002536607 10 1 -0.000596937 -0.005789820 0.000463178 11 1 0.003998641 -0.001289858 -0.004048668 12 1 0.003656847 0.001107073 -0.003624760 13 1 -0.001257102 0.002997457 0.004414925 14 1 -0.001124326 -0.004053343 -0.003158071 15 1 -0.001535104 0.004673630 -0.000417061 16 1 -0.000420541 0.005752033 -0.000541584 ------------------------------------------------------------------- Cartesian Forces: Max 0.019467167 RMS 0.006367178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013959055 RMS 0.002926619 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08493 -0.00012 0.00218 0.00489 0.00646 Eigenvalues --- 0.01592 0.01888 0.01964 0.02341 0.02579 Eigenvalues --- 0.02827 0.02972 0.03058 0.03088 0.03440 Eigenvalues --- 0.03680 0.04869 0.05028 0.05265 0.05485 Eigenvalues --- 0.07172 0.07234 0.09500 0.09996 0.10383 Eigenvalues --- 0.10965 0.12960 0.13006 0.26996 0.27239 Eigenvalues --- 0.27252 0.27824 0.28443 0.28671 0.29164 Eigenvalues --- 0.29513 0.29914 0.30470 0.49900 0.90409 Eigenvalues --- 0.91576 1.41254 Eigenvectors required to have negative eigenvalues: R8 R1 D37 D21 D36 1 -0.65833 -0.59509 -0.16968 -0.15131 -0.14310 D23 D15 D14 D18 D19 1 0.13731 0.13591 0.10617 -0.09287 -0.09023 RFO step: Lambda0=1.152503244D-03 Lambda=-1.52055426D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.773 Iteration 1 RMS(Cart)= 0.11434966 RMS(Int)= 0.01730009 Iteration 2 RMS(Cart)= 0.01978015 RMS(Int)= 0.00278540 Iteration 3 RMS(Cart)= 0.00024146 RMS(Int)= 0.00277833 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00277833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99482 -0.00879 0.00000 -0.16302 -0.16281 3.83200 R2 2.59071 0.01396 0.00000 0.01554 0.01505 2.60576 R3 2.06031 -0.00016 0.00000 0.00114 0.00114 2.06144 R4 2.04298 -0.00048 0.00000 0.00371 0.00371 2.04669 R5 2.60138 0.00458 0.00000 0.02642 0.02666 2.62805 R6 2.06196 -0.00072 0.00000 0.00225 0.00225 2.06421 R7 2.04622 -0.00190 0.00000 0.00173 0.00173 2.04795 R8 4.04147 -0.00724 0.00000 0.17328 0.17344 4.21491 R9 2.06229 -0.00140 0.00000 -0.00466 -0.00466 2.05763 R10 2.04156 -0.00034 0.00000 0.00003 0.00003 2.04159 R11 2.59450 0.01117 0.00000 0.00956 0.00963 2.60413 R12 2.04048 -0.00026 0.00000 -0.00090 -0.00090 2.03958 R13 2.05847 0.00009 0.00000 -0.00255 -0.00255 2.05592 R14 2.64192 -0.00556 0.00000 -0.00230 -0.00267 2.63924 R15 2.08687 -0.00126 0.00000 -0.00671 -0.00671 2.08016 R16 2.08683 -0.00133 0.00000 -0.01054 -0.01054 2.07629 A1 1.85876 -0.00007 0.00000 -0.01452 -0.02680 1.83196 A2 1.75709 -0.00048 0.00000 -0.03126 -0.02634 1.73075 A3 1.48687 0.00068 0.00000 0.07697 0.08150 1.56837 A4 2.03106 -0.00013 0.00000 -0.00160 -0.00130 2.02976 A5 2.19571 -0.00032 0.00000 -0.01120 -0.01004 2.18567 A6 1.96672 0.00041 0.00000 -0.00131 -0.00159 1.96513 A7 1.95574 0.00082 0.00000 -0.02059 -0.02820 1.92755 A8 1.52255 -0.00112 0.00000 -0.00110 0.00354 1.52609 A9 1.60720 0.00022 0.00000 0.02887 0.03074 1.63794 A10 2.03436 0.00018 0.00000 0.00259 0.00201 2.03636 A11 2.17700 -0.00059 0.00000 0.00044 0.00232 2.17932 A12 1.97942 0.00043 0.00000 -0.00670 -0.00717 1.97225 A13 2.01218 0.00003 0.00000 -0.05007 -0.05691 1.95528 A14 2.04752 -0.00115 0.00000 -0.00379 -0.00308 2.04444 A15 2.18399 -0.00038 0.00000 0.00181 0.00163 2.18562 A16 1.54615 0.00057 0.00000 0.03450 0.03532 1.58146 A17 1.48528 0.00075 0.00000 -0.00116 0.00335 1.48864 A18 1.97717 0.00113 0.00000 0.01241 0.01206 1.98923 A19 1.87116 0.00043 0.00000 -0.06082 -0.06418 1.80699 A20 1.43860 0.00061 0.00000 0.02130 0.01881 1.45741 A21 1.76766 0.00011 0.00000 0.02506 0.02970 1.79735 A22 2.20443 -0.00018 0.00000 -0.00715 -0.00712 2.19731 A23 2.03106 -0.00075 0.00000 0.00622 0.00669 2.03775 A24 1.96887 0.00050 0.00000 0.00984 0.00953 1.97840 A25 2.24607 -0.00185 0.00000 -0.03630 -0.04078 2.20528 A26 2.02423 0.00082 0.00000 0.01687 0.01959 2.04382 A27 2.00099 0.00086 0.00000 0.02020 0.02174 2.02273 A28 2.24586 -0.00261 0.00000 -0.04512 -0.05082 2.19504 A29 2.02666 0.00126 0.00000 0.02150 0.02375 2.05041 A30 2.00012 0.00117 0.00000 0.02105 0.02379 2.02391 D1 0.72894 0.00275 0.00000 0.26553 0.26652 0.99546 D2 2.78161 0.00260 0.00000 0.26463 0.26591 3.04752 D3 -1.52328 0.00300 0.00000 0.25684 0.25798 -1.26530 D4 2.85508 0.00235 0.00000 0.24329 0.24359 3.09867 D5 -1.37543 0.00219 0.00000 0.24239 0.24298 -1.13245 D6 0.60286 0.00260 0.00000 0.23460 0.23505 0.83791 D7 -1.46969 0.00288 0.00000 0.25542 0.25527 -1.21442 D8 0.58298 0.00273 0.00000 0.25452 0.25466 0.83764 D9 2.56128 0.00314 0.00000 0.24673 0.24673 2.80801 D10 -0.70674 -0.00219 0.00000 -0.18712 -0.18402 -0.89076 D11 2.26941 -0.00344 0.00000 -0.20432 -0.20443 2.06498 D12 -2.64844 -0.00148 0.00000 -0.13853 -0.13460 -2.78304 D13 0.32771 -0.00273 0.00000 -0.15573 -0.15501 0.17270 D14 0.97012 -0.00148 0.00000 -0.10312 -0.10333 0.86678 D15 -2.33692 -0.00273 0.00000 -0.12032 -0.12374 -2.46066 D16 -0.21796 -0.00011 0.00000 -0.13568 -0.13158 -0.34954 D17 1.56782 -0.00005 0.00000 -0.12562 -0.12442 1.44340 D18 -2.00747 -0.00092 0.00000 -0.09388 -0.09115 -2.09862 D19 -1.93362 0.00070 0.00000 -0.12397 -0.12099 -2.05461 D20 -0.14784 0.00076 0.00000 -0.11392 -0.11382 -0.26166 D21 2.56006 -0.00011 0.00000 -0.08217 -0.08056 2.47950 D22 1.68773 0.00052 0.00000 -0.11329 -0.11217 1.57556 D23 -2.80967 0.00057 0.00000 -0.10324 -0.10501 -2.91469 D24 -0.10177 -0.00029 0.00000 -0.07149 -0.07174 -0.17352 D25 -0.35993 -0.00340 0.00000 -0.03481 -0.03560 -0.39553 D26 1.83463 -0.00339 0.00000 -0.03981 -0.04118 1.79345 D27 -2.49634 -0.00279 0.00000 -0.02790 -0.02935 -2.52569 D28 -2.44973 -0.00241 0.00000 -0.03672 -0.03605 -2.48578 D29 -0.25517 -0.00240 0.00000 -0.04172 -0.04163 -0.29680 D30 1.69705 -0.00180 0.00000 -0.02981 -0.02980 1.66725 D31 1.85227 -0.00343 0.00000 -0.04568 -0.04466 1.80761 D32 -2.23636 -0.00343 0.00000 -0.05068 -0.05024 -2.28660 D33 -0.28414 -0.00283 0.00000 -0.03877 -0.03841 -0.32256 D34 0.59956 0.00241 0.00000 0.15070 0.14395 0.74351 D35 -2.36653 0.00347 0.00000 0.14235 0.13718 -2.22934 D36 -1.02760 0.00135 0.00000 0.17157 0.16976 -0.85784 D37 2.28950 0.00241 0.00000 0.16321 0.16300 2.45250 D38 2.56242 0.00243 0.00000 0.14471 0.14176 2.70418 D39 -0.40366 0.00349 0.00000 0.13636 0.13499 -0.26867 D40 0.00555 -0.00029 0.00000 -0.05159 -0.05526 -0.04971 D41 -2.97269 0.00093 0.00000 -0.03476 -0.03526 -3.00795 D42 2.97357 -0.00134 0.00000 -0.04351 -0.04865 2.92492 D43 -0.00467 -0.00012 0.00000 -0.02668 -0.02865 -0.03332 Item Value Threshold Converged? Maximum Force 0.013959 0.000450 NO RMS Force 0.002927 0.000300 NO Maximum Displacement 0.453678 0.001800 NO RMS Displacement 0.128680 0.001200 NO Predicted change in Energy=-1.199938D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300171 -1.438188 0.450517 2 6 0 1.444555 -0.735614 -0.307327 3 6 0 1.549088 0.634903 -0.095651 4 6 0 -0.435463 1.574751 0.295596 5 6 0 -1.328277 0.689823 -0.269022 6 6 0 -1.283006 -0.703103 -0.178031 7 1 0 -0.211713 -2.483191 0.150286 8 1 0 1.958641 -1.382742 0.406908 9 1 0 1.908690 0.960914 0.879027 10 1 0 -0.099680 1.566985 1.321305 11 1 0 -2.060644 1.101552 -0.980231 12 1 0 -2.004741 -1.249499 -0.800727 13 1 0 -0.343032 2.548324 -0.181102 14 1 0 1.649031 1.379537 -0.871998 15 1 0 1.297885 -1.203827 -1.273625 16 1 0 0.067305 -1.260958 1.453798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.027809 0.000000 3 C 2.831213 1.390702 0.000000 4 C 3.019951 3.039041 2.230433 0.000000 5 C 2.470459 3.118001 2.883106 1.378045 0.000000 6 C 1.378908 2.730817 3.133337 2.476140 1.396628 7 H 1.090868 2.450848 3.589347 4.066703 3.389771 8 H 2.259913 1.092333 2.119243 3.806690 3.944139 9 H 3.289130 2.121571 1.088850 2.492437 3.445208 10 H 3.135209 3.215442 2.365370 1.079301 2.192717 11 H 3.405375 4.014274 3.745718 2.119638 1.100773 12 H 2.122916 3.522096 4.083846 3.411883 2.121622 13 H 4.036466 3.741075 2.692322 1.087947 2.105342 14 H 3.672603 2.198756 1.080362 2.397186 3.115069 15 H 2.362494 1.083729 2.198102 3.631452 3.389965 16 H 1.083062 2.296599 2.861951 3.104103 2.953185 6 7 8 9 10 6 C 0.000000 7 H 2.103372 0.000000 8 H 3.363381 2.446891 0.000000 9 H 3.751432 4.109626 2.391257 0.000000 10 H 2.966744 4.217554 3.711293 2.143940 0.000000 11 H 2.122504 4.188913 4.924481 4.385456 3.059261 12 H 1.098727 2.375156 4.145422 4.798170 4.008099 13 H 3.384573 5.044125 4.593118 2.951948 1.810932 14 H 3.662762 4.407732 3.059680 1.818999 2.811353 15 H 2.848166 2.437864 1.814608 3.113374 4.045275 16 H 2.190298 1.808549 2.165170 2.942409 2.835965 11 12 13 14 15 11 H 0.000000 12 H 2.358556 0.000000 13 H 2.383683 4.191499 0.000000 14 H 3.721650 4.501884 2.410750 0.000000 15 H 4.084184 3.336623 4.238496 2.637874 0.000000 16 H 4.004262 3.062089 4.165561 3.857901 2.992730 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 0.302869 -1.442107 0.456021 2 6 0 1.609721 -0.109458 -0.336566 3 6 0 1.170887 1.191507 -0.115285 4 6 0 -1.012905 1.273261 0.331035 5 6 0 -1.498554 0.107353 -0.220156 6 6 0 -0.905636 -1.154790 -0.142603 7 1 0 0.788468 -2.367940 0.144538 8 1 0 2.355079 -0.500649 0.359568 9 1 0 1.397311 1.634027 0.853479 10 1 0 -0.675516 1.399710 1.348418 11 1 0 -2.351584 0.196158 -0.910195 12 1 0 -1.369014 -1.942206 -0.752895 13 1 0 -1.323744 2.203857 -0.139070 14 1 0 0.949638 1.914320 -0.887148 15 1 0 1.635178 -0.598702 -1.303240 16 1 0 0.595892 -1.133177 1.451873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3211300 3.7508246 2.2766515 Standard basis: VSTO-6G (5D, 7F) 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 142.6590641736 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991902 0.005629 0.000279 -0.126883 Ang= 14.59 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) = 0.125745998647 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 1.0060 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 0.013070690 -0.004565770 0.001499185 2 6 -0.005526915 0.000672824 0.007207384 3 6 -0.007501521 -0.000341325 0.001062757 4 6 0.009631697 -0.001304797 0.000439186 5 6 -0.003162817 0.000645923 -0.001212683 6 6 -0.009912312 0.004181692 -0.003672043 7 1 -0.000546915 -0.001712697 0.004411754 8 1 0.000392340 -0.001216534 -0.002189912 9 1 0.000078471 0.002042001 -0.003105959 10 1 0.001252996 -0.005774945 -0.002013402 11 1 0.003100891 -0.000935160 -0.001776744 12 1 0.002447732 0.000435813 -0.001763169 13 1 0.000965096 0.000859064 0.004133861 14 1 -0.004092791 -0.004248359 -0.001066086 15 1 0.001692322 0.006262708 -0.001311284 16 1 -0.001888964 0.004999563 -0.000642845 ------------------------------------------------------------------- Cartesian Forces: Max 0.013070690 RMS 0.004088901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012159162 RMS 0.002470877 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08328 0.00063 0.00126 0.00489 0.00832 Eigenvalues --- 0.01583 0.01884 0.01953 0.02393 0.02551 Eigenvalues --- 0.02810 0.02969 0.03033 0.03079 0.03568 Eigenvalues --- 0.03674 0.04875 0.05017 0.05272 0.05636 Eigenvalues --- 0.07173 0.07191 0.09443 0.09692 0.10089 Eigenvalues --- 0.10779 0.12900 0.12998 0.26978 0.27237 Eigenvalues --- 0.27250 0.27756 0.28439 0.28666 0.29163 Eigenvalues --- 0.29508 0.29917 0.30466 0.49556 0.89211 Eigenvalues --- 0.91162 1.40688 Eigenvectors required to have negative eigenvalues: R8 R1 D37 D21 D36 1 -0.64193 -0.61236 -0.16149 -0.15960 -0.13489 D23 D15 D18 D19 D14 1 0.12915 0.12700 -0.10608 -0.10316 0.09868 RFO step: Lambda0=1.311969658D-03 Lambda=-1.28470948D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.09749330 RMS(Int)= 0.00451401 Iteration 2 RMS(Cart)= 0.00582319 RMS(Int)= 0.00142685 Iteration 3 RMS(Cart)= 0.00001375 RMS(Int)= 0.00142679 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00142679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.83200 -0.00392 0.00000 0.19685 0.19610 4.02811 R2 2.60576 0.00887 0.00000 0.00167 0.00177 2.60753 R3 2.06144 0.00038 0.00000 -0.00631 -0.00631 2.05514 R4 2.04669 -0.00042 0.00000 -0.00001 -0.00001 2.04668 R5 2.62805 -0.00814 0.00000 0.00971 0.01099 2.63904 R6 2.06421 -0.00053 0.00000 -0.00388 -0.00388 2.06033 R7 2.04795 -0.00177 0.00000 -0.00251 -0.00251 2.04544 R8 4.21491 -0.01216 0.00000 -0.15483 -0.15365 4.06126 R9 2.05763 -0.00214 0.00000 -0.00428 -0.00428 2.05335 R10 2.04159 -0.00254 0.00000 -0.00288 -0.00288 2.03871 R11 2.60413 0.00111 0.00000 -0.00376 -0.00494 2.59919 R12 2.03958 -0.00148 0.00000 -0.00033 -0.00033 2.03926 R13 2.05592 -0.00096 0.00000 -0.00593 -0.00593 2.04999 R14 2.63924 -0.00146 0.00000 -0.00184 -0.00275 2.63650 R15 2.08016 -0.00126 0.00000 -0.00659 -0.00659 2.07357 R16 2.07629 -0.00083 0.00000 -0.00507 -0.00507 2.07123 A1 1.83196 -0.00153 0.00000 -0.07160 -0.07341 1.75855 A2 1.73075 0.00169 0.00000 0.02806 0.03154 1.76229 A3 1.56837 0.00113 0.00000 0.01364 0.01050 1.57887 A4 2.02976 0.00051 0.00000 0.02861 0.02886 2.05862 A5 2.18567 -0.00143 0.00000 -0.02374 -0.02408 2.16159 A6 1.96513 0.00041 0.00000 0.01220 0.01185 1.97698 A7 1.92755 -0.00075 0.00000 -0.06176 -0.06538 1.86217 A8 1.52609 0.00050 0.00000 0.02313 0.02508 1.55117 A9 1.63794 0.00274 0.00000 0.02693 0.02741 1.66535 A10 2.03636 0.00023 0.00000 0.01704 0.01720 2.05356 A11 2.17932 -0.00237 0.00000 -0.01538 -0.01471 2.16461 A12 1.97225 0.00121 0.00000 0.00801 0.00732 1.97957 A13 1.95528 0.00357 0.00000 0.02145 0.02005 1.97532 A14 2.04444 -0.00044 0.00000 0.00901 0.00914 2.05359 A15 2.18562 -0.00009 0.00000 0.00165 0.00168 2.18730 A16 1.58146 -0.00157 0.00000 -0.01713 -0.01680 1.56467 A17 1.48864 -0.00224 0.00000 -0.03998 -0.03912 1.44952 A18 1.98923 0.00055 0.00000 0.00209 0.00138 1.99061 A19 1.80699 0.00049 0.00000 -0.00020 -0.00514 1.80184 A20 1.45741 -0.00149 0.00000 0.00615 0.00856 1.46597 A21 1.79735 -0.00073 0.00000 -0.04347 -0.04172 1.75563 A22 2.19731 0.00036 0.00000 -0.01790 -0.01810 2.17921 A23 2.03775 0.00007 0.00000 0.02410 0.02470 2.06245 A24 1.97840 0.00023 0.00000 0.00640 0.00603 1.98443 A25 2.20528 -0.00160 0.00000 -0.03596 -0.03978 2.16551 A26 2.04382 0.00062 0.00000 0.02046 0.02196 2.06578 A27 2.02273 0.00084 0.00000 0.01501 0.01707 2.03980 A28 2.19504 -0.00246 0.00000 -0.03584 -0.03847 2.15656 A29 2.05041 0.00090 0.00000 0.01673 0.01849 2.06889 A30 2.02391 0.00146 0.00000 0.01862 0.01938 2.04328 D1 0.99546 0.00076 0.00000 0.07406 0.07464 1.07010 D2 3.04752 0.00110 0.00000 0.09269 0.09274 3.14026 D3 -1.26530 0.00229 0.00000 0.10143 0.10194 -1.16336 D4 3.09867 0.00148 0.00000 0.09197 0.09236 -3.09215 D5 -1.13245 0.00181 0.00000 0.11060 0.11046 -1.02199 D6 0.83791 0.00300 0.00000 0.11934 0.11966 0.95757 D7 -1.21442 0.00220 0.00000 0.10856 0.10900 -1.10542 D8 0.83764 0.00254 0.00000 0.12719 0.12709 0.96474 D9 2.80801 0.00372 0.00000 0.13593 0.13630 2.94431 D10 -0.89076 -0.00038 0.00000 -0.09426 -0.09073 -0.98149 D11 2.06498 -0.00091 0.00000 -0.09506 -0.09227 1.97271 D12 -2.78304 -0.00170 0.00000 -0.09708 -0.09510 -2.87814 D13 0.17270 -0.00223 0.00000 -0.09787 -0.09665 0.07606 D14 0.86678 -0.00069 0.00000 -0.14137 -0.13972 0.72706 D15 -2.46066 -0.00122 0.00000 -0.14216 -0.14126 -2.60192 D16 -0.34954 -0.00016 0.00000 0.02333 0.02321 -0.32633 D17 1.44340 -0.00014 0.00000 0.02005 0.01969 1.46309 D18 -2.09862 0.00006 0.00000 0.05896 0.05890 -2.03971 D19 -2.05461 -0.00044 0.00000 0.02234 0.02301 -2.03159 D20 -0.26166 -0.00042 0.00000 0.01906 0.01949 -0.24217 D21 2.47950 -0.00022 0.00000 0.05797 0.05870 2.53821 D22 1.57556 0.00141 0.00000 -0.00388 -0.00388 1.57168 D23 -2.91469 0.00143 0.00000 -0.00715 -0.00740 -2.92209 D24 -0.17352 0.00163 0.00000 0.03175 0.03181 -0.14171 D25 -0.39553 -0.00264 0.00000 -0.11744 -0.11747 -0.51300 D26 1.79345 -0.00257 0.00000 -0.13454 -0.13442 1.65903 D27 -2.52569 -0.00262 0.00000 -0.12553 -0.12541 -2.65111 D28 -2.48578 -0.00228 0.00000 -0.12454 -0.12439 -2.61017 D29 -0.29680 -0.00222 0.00000 -0.14164 -0.14134 -0.43814 D30 1.66725 -0.00226 0.00000 -0.13263 -0.13233 1.53491 D31 1.80761 -0.00303 0.00000 -0.12910 -0.12933 1.67827 D32 -2.28660 -0.00297 0.00000 -0.14621 -0.14628 -2.43288 D33 -0.32256 -0.00301 0.00000 -0.13719 -0.13727 -0.45983 D34 0.74351 0.00091 0.00000 0.14273 0.14240 0.88591 D35 -2.22934 0.00180 0.00000 0.14441 0.14567 -2.08367 D36 -0.85784 0.00234 0.00000 0.13982 0.14008 -0.71776 D37 2.45250 0.00324 0.00000 0.14150 0.14335 2.59584 D38 2.70418 0.00037 0.00000 0.10111 0.09960 2.80378 D39 -0.26867 0.00127 0.00000 0.10279 0.10287 -0.16580 D40 -0.04971 0.00050 0.00000 0.00212 0.00486 -0.04486 D41 -3.00795 0.00107 0.00000 0.00297 0.00635 -3.00160 D42 2.92492 -0.00040 0.00000 0.00099 0.00215 2.92707 D43 -0.03332 0.00017 0.00000 0.00184 0.00364 -0.02968 Item Value Threshold Converged? Maximum Force 0.012159 0.000450 NO RMS Force 0.002471 0.000300 NO Maximum Displacement 0.373767 0.001800 NO RMS Displacement 0.098771 0.001200 NO Predicted change in Energy=-8.935502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353895 -1.417989 0.523754 2 6 0 1.459854 -0.722279 -0.353714 3 6 0 1.508761 0.656038 -0.134359 4 6 0 -0.406926 1.505046 0.343201 5 6 0 -1.289732 0.680007 -0.313899 6 6 0 -1.283372 -0.711398 -0.211617 7 1 0 -0.271680 -2.488084 0.348075 8 1 0 2.012900 -1.363964 0.332649 9 1 0 1.892672 1.001377 0.821686 10 1 0 -0.083702 1.374109 1.364424 11 1 0 -1.938683 1.117832 -1.082796 12 1 0 -1.947370 -1.264175 -0.886052 13 1 0 -0.275763 2.515333 -0.029533 14 1 0 1.504718 1.410859 -0.905152 15 1 0 1.285951 -1.175799 -1.321015 16 1 0 -0.005267 -1.117244 1.504072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.131583 0.000000 3 C 2.864296 1.396520 0.000000 4 C 2.929086 2.988567 2.149124 0.000000 5 C 2.445208 3.086781 2.804350 1.375433 0.000000 6 C 1.379844 2.746925 3.109962 2.447163 1.395174 7 H 1.087531 2.570755 3.645301 3.995422 3.392851 8 H 2.375112 1.090281 2.133696 3.753250 3.937413 9 H 3.314990 2.130701 1.086585 2.402245 3.394190 10 H 2.928403 3.119200 2.301720 1.079128 2.180150 11 H 3.394547 3.932890 3.605227 2.128304 1.097283 12 H 2.133160 3.490875 4.024563 3.398914 2.130655 13 H 3.972814 3.687762 2.579242 1.084810 2.115991 14 H 3.674043 2.203718 1.078838 2.285091 2.948335 15 H 2.480106 1.082402 2.193952 3.580835 3.330532 16 H 1.083057 2.398737 2.849784 2.895748 2.860941 6 7 8 9 10 6 C 0.000000 7 H 2.119761 0.000000 8 H 3.404038 2.546210 0.000000 9 H 3.753474 4.133408 2.418357 0.000000 10 H 2.876188 3.998104 3.599631 2.083158 0.000000 11 H 2.129430 4.222431 4.876249 4.280175 3.081480 12 H 1.096046 2.414323 4.144746 4.774413 3.936807 13 H 3.385295 5.017647 4.518638 2.778263 1.811738 14 H 3.571892 4.464070 3.080591 1.816632 2.770452 15 H 2.836874 2.633281 1.816168 3.114382 3.948363 16 H 2.177579 1.812872 2.346507 2.925128 2.496497 11 12 13 14 15 11 H 0.000000 12 H 2.390135 0.000000 13 H 2.414057 4.220495 0.000000 14 H 3.460409 4.367274 2.270833 0.000000 15 H 3.964311 3.263643 4.210859 2.628992 0.000000 16 H 3.927537 3.083187 3.952307 3.804697 3.106733 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 -0.110134 -1.464501 0.516486 2 6 0 1.553792 -0.466780 -0.366434 3 6 0 1.379840 0.897065 -0.121615 4 6 0 -0.642263 1.413139 0.391710 5 6 0 -1.387128 0.466079 -0.271667 6 6 0 -1.152238 -0.907082 -0.195744 7 1 0 0.143408 -2.503613 0.319794 8 1 0 2.213300 -1.020908 0.301925 9 1 0 1.714880 1.284301 0.836751 10 1 0 -0.288433 1.319553 1.406876 11 1 0 -2.109046 0.804836 -1.025397 12 1 0 -1.725950 -1.549508 -0.873580 13 1 0 -0.682840 2.437439 0.036777 14 1 0 1.242312 1.654003 -0.877936 15 1 0 1.443441 -0.926189 -1.340272 16 1 0 0.197707 -1.127433 1.498643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3261530 3.7900696 2.3526967 Standard basis: VSTO-6G (5D, 7F) 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 143.1354403546 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992683 -0.005846 0.003887 0.120542 Ang= -13.87 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) = 0.119502909604 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0057 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 0.000993136 -0.002886996 -0.001349477 2 6 0.000646221 0.016567019 0.008322500 3 6 -0.001858994 -0.016335665 -0.001250591 4 6 0.002364607 0.001111620 -0.000001503 5 6 -0.003370431 0.010146304 -0.001912023 6 6 -0.000922282 -0.010975270 0.000329516 7 1 0.001346515 0.000544527 0.002489237 8 1 -0.004470763 -0.000850168 -0.001253367 9 1 0.002625232 0.001052910 -0.002290574 10 1 -0.000724547 -0.003372054 0.000386371 11 1 0.001986024 -0.000418346 -0.000765575 12 1 0.001853704 0.000177684 -0.000824356 13 1 -0.000764331 0.001985178 0.003517390 14 1 -0.000234452 -0.004553401 -0.003287876 15 1 -0.001402058 0.004471810 0.001205010 16 1 0.001932419 0.003334848 -0.003314682 ------------------------------------------------------------------- Cartesian Forces: Max 0.016567019 RMS 0.004645462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019622314 RMS 0.002840972 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08345 -0.00125 0.00261 0.00497 0.00957 Eigenvalues --- 0.01584 0.01881 0.01964 0.02502 0.02522 Eigenvalues --- 0.02792 0.02946 0.03023 0.03075 0.03644 Eigenvalues --- 0.03947 0.04841 0.05004 0.05261 0.06187 Eigenvalues --- 0.07129 0.07151 0.09408 0.09582 0.09936 Eigenvalues --- 0.10573 0.12882 0.12957 0.26990 0.27233 Eigenvalues --- 0.27248 0.27692 0.28434 0.28660 0.29166 Eigenvalues --- 0.29505 0.29912 0.30475 0.49549 0.88186 Eigenvalues --- 0.90853 1.40618 Eigenvectors required to have negative eigenvalues: R8 R1 D37 D21 D36 1 -0.64625 -0.60574 -0.16267 -0.16113 -0.13554 D15 D23 D18 D19 D14 1 0.13205 0.12810 -0.10550 -0.10504 0.10371 RFO step: Lambda0=3.065318942D-05 Lambda=-1.08631555D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.09815199 RMS(Int)= 0.00536918 Iteration 2 RMS(Cart)= 0.00697195 RMS(Int)= 0.00154071 Iteration 3 RMS(Cart)= 0.00002116 RMS(Int)= 0.00154059 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00154059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02811 -0.00566 0.00000 -0.15854 -0.15833 3.86978 R2 2.60753 -0.00122 0.00000 -0.00462 -0.00436 2.60317 R3 2.05514 -0.00084 0.00000 -0.00980 -0.00980 2.04534 R4 2.04668 -0.00145 0.00000 0.00118 0.00118 2.04786 R5 2.63904 -0.01962 0.00000 0.00053 0.00065 2.63969 R6 2.06033 -0.00256 0.00000 -0.01092 -0.01092 2.04942 R7 2.04544 -0.00273 0.00000 0.00036 0.00036 2.04580 R8 4.06126 0.00139 0.00000 0.03340 0.03321 4.09446 R9 2.05335 -0.00075 0.00000 -0.00164 -0.00164 2.05171 R10 2.03871 -0.00084 0.00000 0.00653 0.00653 2.04524 R11 2.59919 0.00138 0.00000 -0.00567 -0.00599 2.59320 R12 2.03926 0.00056 0.00000 0.01032 0.01032 2.04958 R13 2.04999 0.00055 0.00000 -0.00076 -0.00076 2.04923 R14 2.63650 0.00874 0.00000 0.04137 0.04130 2.67780 R15 2.07357 -0.00081 0.00000 -0.00910 -0.00910 2.06447 R16 2.07123 -0.00071 0.00000 -0.01278 -0.01278 2.05845 A1 1.75855 -0.00102 0.00000 -0.02890 -0.02984 1.72871 A2 1.76229 0.00110 0.00000 0.03710 0.03746 1.79975 A3 1.57887 -0.00262 0.00000 -0.04320 -0.04448 1.53439 A4 2.05862 0.00019 0.00000 0.03418 0.03520 2.09382 A5 2.16159 0.00087 0.00000 -0.02701 -0.02938 2.13221 A6 1.97698 0.00011 0.00000 0.00821 0.00875 1.98574 A7 1.86217 0.00567 0.00000 0.09064 0.08869 1.95086 A8 1.55117 -0.00385 0.00000 -0.06758 -0.06897 1.48221 A9 1.66535 -0.00238 0.00000 -0.08218 -0.08057 1.58479 A10 2.05356 0.00058 0.00000 0.04444 0.04628 2.09985 A11 2.16461 -0.00149 0.00000 -0.01821 -0.01706 2.14755 A12 1.97957 0.00099 0.00000 -0.00390 -0.00830 1.97127 A13 1.97532 0.00039 0.00000 -0.09220 -0.09500 1.88032 A14 2.05359 -0.00048 0.00000 -0.00408 -0.00114 2.05245 A15 2.18730 -0.00153 0.00000 -0.02922 -0.02876 2.15854 A16 1.56467 0.00044 0.00000 0.08012 0.08142 1.64608 A17 1.44952 0.00153 0.00000 0.06807 0.06773 1.51725 A18 1.99061 0.00132 0.00000 0.01902 0.01464 2.00525 A19 1.80184 -0.00187 0.00000 -0.02874 -0.03255 1.76929 A20 1.46597 0.00031 0.00000 0.01314 0.01444 1.48041 A21 1.75563 0.00221 0.00000 0.03113 0.03247 1.78810 A22 2.17921 0.00001 0.00000 -0.02080 -0.02157 2.15765 A23 2.06245 -0.00022 0.00000 0.02209 0.02363 2.08609 A24 1.98443 0.00007 0.00000 -0.00716 -0.00769 1.97675 A25 2.16551 -0.00149 0.00000 -0.02221 -0.02655 2.13896 A26 2.06578 0.00038 0.00000 0.01640 0.01845 2.08423 A27 2.03980 0.00092 0.00000 0.00638 0.00859 2.04839 A28 2.15656 -0.00181 0.00000 -0.04475 -0.04846 2.10810 A29 2.06889 0.00051 0.00000 0.03216 0.03408 2.10298 A30 2.04328 0.00111 0.00000 0.01433 0.01610 2.05938 D1 1.07010 0.00146 0.00000 0.02336 0.02220 1.09230 D2 3.14026 0.00160 0.00000 0.06062 0.05820 -3.08473 D3 -1.16336 0.00218 0.00000 0.04867 0.05026 -1.11310 D4 -3.09215 0.00169 0.00000 0.06282 0.06219 -3.02997 D5 -1.02199 0.00183 0.00000 0.10008 0.09818 -0.92381 D6 0.95757 0.00241 0.00000 0.08813 0.09024 1.04782 D7 -1.10542 0.00134 0.00000 0.06542 0.06402 -1.04140 D8 0.96474 0.00147 0.00000 0.10267 0.10002 1.06476 D9 2.94431 0.00205 0.00000 0.09072 0.09208 3.03638 D10 -0.98149 0.00189 0.00000 -0.06335 -0.06334 -1.04484 D11 1.97271 0.00083 0.00000 -0.05023 -0.05009 1.92262 D12 -2.87814 0.00114 0.00000 -0.10258 -0.10265 -2.98079 D13 0.07606 0.00009 0.00000 -0.08946 -0.08940 -0.01334 D14 0.72706 -0.00183 0.00000 -0.14483 -0.14446 0.58260 D15 -2.60192 -0.00288 0.00000 -0.13171 -0.13121 -2.73313 D16 -0.32633 0.00024 0.00000 0.08598 0.08632 -0.24001 D17 1.46309 0.00077 0.00000 0.12624 0.12686 1.58995 D18 -2.03971 -0.00129 0.00000 0.08225 0.08282 -1.95689 D19 -2.03159 0.00136 0.00000 0.09813 0.09728 -1.93431 D20 -0.24217 0.00190 0.00000 0.13839 0.13782 -0.10435 D21 2.53821 -0.00016 0.00000 0.09441 0.09379 2.63199 D22 1.57168 0.00089 0.00000 0.04106 0.04067 1.61235 D23 -2.92209 0.00142 0.00000 0.08132 0.08121 -2.84087 D24 -0.14171 -0.00063 0.00000 0.03733 0.03718 -0.10453 D25 -0.51300 -0.00193 0.00000 -0.16253 -0.16147 -0.67447 D26 1.65903 -0.00192 0.00000 -0.18208 -0.18164 1.47739 D27 -2.65111 -0.00188 0.00000 -0.18837 -0.18755 -2.83865 D28 -2.61017 -0.00171 0.00000 -0.17508 -0.17245 -2.78262 D29 -0.43814 -0.00170 0.00000 -0.19464 -0.19262 -0.63075 D30 1.53491 -0.00165 0.00000 -0.20092 -0.19853 1.33638 D31 1.67827 -0.00289 0.00000 -0.17914 -0.18049 1.49779 D32 -2.43288 -0.00288 0.00000 -0.19870 -0.20066 -2.63354 D33 -0.45983 -0.00283 0.00000 -0.20499 -0.20657 -0.66640 D34 0.88591 -0.00093 0.00000 0.08819 0.08823 0.97414 D35 -2.08367 0.00026 0.00000 0.08332 0.08371 -1.99996 D36 -0.71776 -0.00001 0.00000 0.09745 0.09792 -0.61985 D37 2.59584 0.00119 0.00000 0.09257 0.09340 2.68925 D38 2.80378 0.00044 0.00000 0.11709 0.11655 2.92033 D39 -0.16580 0.00163 0.00000 0.11222 0.11203 -0.05377 D40 -0.04486 0.00033 0.00000 0.01549 0.01627 -0.02859 D41 -3.00160 0.00143 0.00000 0.00065 0.00132 -3.00028 D42 2.92707 -0.00089 0.00000 0.02125 0.02168 2.94875 D43 -0.02968 0.00020 0.00000 0.00641 0.00673 -0.02295 Item Value Threshold Converged? Maximum Force 0.019622 0.000450 NO RMS Force 0.002841 0.000300 NO Maximum Displacement 0.385188 0.001800 NO RMS Displacement 0.100511 0.001200 NO Predicted change in Energy=-8.775823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340996 -1.395241 0.521835 2 6 0 1.395813 -0.702896 -0.313409 3 6 0 1.516972 0.682627 -0.183491 4 6 0 -0.417444 1.462100 0.403902 5 6 0 -1.262396 0.680109 -0.342855 6 6 0 -1.245438 -0.735460 -0.280837 7 1 0 -0.237128 -2.470134 0.449090 8 1 0 1.885904 -1.363842 0.393069 9 1 0 2.028470 1.062537 0.695615 10 1 0 -0.102137 1.213249 1.411369 11 1 0 -1.867919 1.141184 -1.126589 12 1 0 -1.850840 -1.286023 -0.999798 13 1 0 -0.323649 2.517764 0.174299 14 1 0 1.475291 1.369624 -1.018751 15 1 0 1.156869 -1.189302 -1.250596 16 1 0 -0.002904 -0.986629 1.466872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.047799 0.000000 3 C 2.875250 1.396866 0.000000 4 C 2.860795 2.913699 2.166696 0.000000 5 C 2.429762 2.996606 2.783934 1.372262 0.000000 6 C 1.377537 2.641652 3.106662 2.446162 1.417028 7 H 1.082347 2.524089 3.662912 3.936625 3.406227 8 H 2.230841 1.084504 2.157908 3.645747 3.825064 9 H 3.418368 2.129586 1.085720 2.495445 3.471955 10 H 2.766323 2.981665 2.333806 1.084589 2.169733 11 H 3.388546 3.835862 3.543613 2.132902 1.092468 12 H 2.146375 3.369262 3.985486 3.402526 2.154882 13 H 3.928446 3.683349 2.623666 1.084408 2.127362 14 H 3.649217 2.190700 1.082295 2.369587 2.902964 15 H 2.329704 1.082591 2.184607 3.499394 3.189285 16 H 1.083681 2.281734 2.796450 2.701485 2.763955 6 7 8 9 10 6 C 0.000000 7 H 2.135082 0.000000 8 H 3.264094 2.394637 0.000000 9 H 3.860663 4.203983 2.449321 0.000000 10 H 2.822793 3.809398 3.410372 2.252667 0.000000 11 H 2.150481 4.264253 4.761900 4.302146 3.092638 12 H 1.089283 2.470923 3.988658 4.841406 3.888194 13 H 3.411789 4.996210 4.471783 2.814591 1.811399 14 H 3.518275 4.453165 3.103816 1.827391 2.901416 15 H 2.630111 2.544148 1.806540 3.101323 3.800448 16 H 2.159041 1.814257 2.205207 2.986704 2.202814 11 12 13 14 15 11 H 0.000000 12 H 2.430576 0.000000 13 H 2.443779 4.263756 0.000000 14 H 3.352740 4.256286 2.444950 0.000000 15 H 3.820456 3.019697 4.238467 2.589063 0.000000 16 H 3.838216 3.096606 3.748918 3.730323 2.961550 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 -0.321237 -1.402310 0.534897 2 6 0 1.391607 -0.690381 -0.332746 3 6 0 1.507999 0.694276 -0.189872 4 6 0 -0.416463 1.455682 0.451438 5 6 0 -1.274282 0.677220 -0.284254 6 6 0 -1.247930 -0.738835 -0.238827 7 1 0 -0.213071 -2.475683 0.447467 8 1 0 1.901822 -1.356369 0.354487 9 1 0 2.037821 1.067235 0.681321 10 1 0 -0.076239 1.197329 1.448351 11 1 0 -1.900585 1.143547 -1.048303 12 1 0 -1.866918 -1.284795 -0.949686 13 1 0 -0.334001 2.514404 0.231783 14 1 0 1.442899 1.390403 -1.016027 15 1 0 1.133497 -1.167570 -1.269589 16 1 0 0.036612 -1.002414 1.476380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3585182 3.8982561 2.4357846 Standard basis: VSTO-6G (5D, 7F) 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 143.9381803140 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997010 0.001651 -0.003828 0.077158 Ang= 8.86 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) = 0.115874054052 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000409838 0.000057517 0.001234982 2 6 0.002539801 0.010388985 0.001389120 3 6 -0.003616606 -0.016464578 0.000116167 4 6 0.005922785 0.003082863 0.003399563 5 6 -0.004841632 -0.008147302 -0.003721348 6 6 -0.004919892 0.010313963 -0.000399320 7 1 0.000352587 -0.001119878 0.001064560 8 1 0.004876416 0.001210235 -0.000689735 9 1 -0.002019895 0.002762856 -0.001983681 10 1 -0.000248015 -0.001567888 -0.001523041 11 1 0.000814631 -0.000442118 -0.000452329 12 1 0.000476536 -0.000160009 -0.000226278 13 1 0.000859342 -0.000158275 0.001499776 14 1 -0.001121477 -0.003848915 0.000635457 15 1 0.003263974 0.004178721 -0.002906364 16 1 -0.001928717 -0.000086176 0.002562472 ------------------------------------------------------------------- Cartesian Forces: Max 0.016464578 RMS 0.004105804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016583354 RMS 0.002735610 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08337 0.00023 0.00402 0.00506 0.00948 Eigenvalues --- 0.01655 0.01882 0.01972 0.02466 0.02578 Eigenvalues --- 0.02782 0.02926 0.03040 0.03137 0.03661 Eigenvalues --- 0.04376 0.04835 0.05004 0.05296 0.06811 Eigenvalues --- 0.07133 0.07517 0.09375 0.09651 0.09751 Eigenvalues --- 0.10367 0.12896 0.12943 0.27003 0.27230 Eigenvalues --- 0.27247 0.27630 0.28434 0.28662 0.29174 Eigenvalues --- 0.29503 0.29910 0.30514 0.49662 0.87306 Eigenvalues --- 0.90752 1.40458 Eigenvectors required to have negative eigenvalues: R8 R1 D37 D21 D36 1 -0.64572 -0.60374 -0.16388 -0.16277 -0.13771 D15 D23 D14 D19 D18 1 0.13561 0.12683 0.10882 -0.10432 -0.10427 RFO step: Lambda0=8.716574483D-06 Lambda=-6.31761768D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.985 Iteration 1 RMS(Cart)= 0.07819914 RMS(Int)= 0.00344973 Iteration 2 RMS(Cart)= 0.00358485 RMS(Int)= 0.00173313 Iteration 3 RMS(Cart)= 0.00000677 RMS(Int)= 0.00173312 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00173312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86978 0.00732 0.00000 0.09859 0.09960 3.96938 R2 2.60317 0.00474 0.00000 0.00382 0.00301 2.60618 R3 2.04534 0.00107 0.00000 -0.00185 -0.00185 2.04349 R4 2.04786 0.00160 0.00000 0.00914 0.00914 2.05700 R5 2.63969 -0.01658 0.00000 -0.01119 -0.00937 2.63032 R6 2.04942 0.00102 0.00000 0.00063 0.00063 2.05004 R7 2.04580 -0.00008 0.00000 0.00608 0.00608 2.05188 R8 4.09446 -0.00238 0.00000 -0.11379 -0.11355 3.98091 R9 2.05171 -0.00159 0.00000 -0.00767 -0.00767 2.04404 R10 2.04524 -0.00289 0.00000 0.00320 0.00320 2.04844 R11 2.59320 0.00415 0.00000 0.00519 0.00417 2.59737 R12 2.04958 -0.00113 0.00000 0.00384 0.00384 2.05341 R13 2.04923 -0.00040 0.00000 -0.00713 -0.00713 2.04210 R14 2.67780 -0.00849 0.00000 -0.01497 -0.01683 2.66096 R15 2.06447 -0.00031 0.00000 -0.00804 -0.00804 2.05642 R16 2.05845 -0.00003 0.00000 -0.00128 -0.00128 2.05717 A1 1.72871 0.00131 0.00000 0.00715 0.00654 1.73525 A2 1.79975 -0.00056 0.00000 -0.03728 -0.03559 1.76416 A3 1.53439 0.00117 0.00000 0.01469 0.01381 1.54820 A4 2.09382 0.00003 0.00000 0.03683 0.03601 2.12983 A5 2.13221 -0.00047 0.00000 -0.01871 -0.01781 2.11439 A6 1.98574 -0.00037 0.00000 -0.01432 -0.01426 1.97147 A7 1.95086 -0.00478 0.00000 -0.10821 -0.10860 1.84225 A8 1.48221 0.00421 0.00000 0.12043 0.12059 1.60279 A9 1.58479 0.00495 0.00000 0.07372 0.06936 1.65415 A10 2.09985 -0.00099 0.00000 0.00449 0.00746 2.10730 A11 2.14755 -0.00228 0.00000 -0.06019 -0.05867 2.08888 A12 1.97127 0.00204 0.00000 0.03310 0.02608 1.99735 A13 1.88032 0.00610 0.00000 0.07941 0.07888 1.95920 A14 2.05245 0.00107 0.00000 0.04897 0.04803 2.10048 A15 2.15854 -0.00133 0.00000 -0.02300 -0.02095 2.13760 A16 1.64608 -0.00391 0.00000 -0.04351 -0.04576 1.60032 A17 1.51725 -0.00223 0.00000 -0.03686 -0.03642 1.48083 A18 2.00525 0.00006 0.00000 -0.03087 -0.03204 1.97321 A19 1.76929 0.00005 0.00000 -0.02083 -0.02269 1.74660 A20 1.48041 -0.00083 0.00000 0.04814 0.04740 1.52781 A21 1.78810 0.00014 0.00000 0.00498 0.00753 1.79562 A22 2.15765 0.00036 0.00000 -0.03989 -0.03871 2.11894 A23 2.08609 -0.00017 0.00000 0.03168 0.03077 2.11685 A24 1.97675 0.00007 0.00000 -0.00537 -0.00592 1.97083 A25 2.13896 -0.00238 0.00000 -0.05034 -0.05065 2.08831 A26 2.08423 0.00139 0.00000 0.02599 0.02610 2.11033 A27 2.04839 0.00085 0.00000 0.02770 0.02754 2.07593 A28 2.10810 -0.00017 0.00000 -0.01737 -0.01765 2.09045 A29 2.10298 -0.00020 0.00000 -0.00241 -0.00229 2.10069 A30 2.05938 0.00024 0.00000 0.02157 0.02148 2.08086 D1 1.09230 -0.00036 0.00000 -0.02273 -0.02024 1.07206 D2 -3.08473 -0.00034 0.00000 0.01726 0.01453 -3.07020 D3 -1.11310 0.00117 0.00000 0.04112 0.04501 -1.06809 D4 -3.02997 -0.00002 0.00000 0.00700 0.00877 -3.02120 D5 -0.92381 0.00001 0.00000 0.04700 0.04354 -0.88027 D6 1.04782 0.00151 0.00000 0.07085 0.07402 1.12183 D7 -1.04140 -0.00015 0.00000 -0.00659 -0.00498 -1.04638 D8 1.06476 -0.00013 0.00000 0.03340 0.02979 1.09455 D9 3.03638 0.00138 0.00000 0.05726 0.06027 3.09666 D10 -1.04484 0.00014 0.00000 -0.04443 -0.04168 -1.08651 D11 1.92262 -0.00072 0.00000 -0.03016 -0.02889 1.89373 D12 -2.98079 -0.00008 0.00000 -0.01824 -0.01662 -2.99742 D13 -0.01334 -0.00094 0.00000 -0.00397 -0.00384 -0.01718 D14 0.58260 0.00229 0.00000 -0.02592 -0.02472 0.55788 D15 -2.73313 0.00143 0.00000 -0.01165 -0.01194 -2.74506 D16 -0.24001 0.00054 0.00000 0.07710 0.07459 -0.16542 D17 1.58995 0.00007 0.00000 0.09659 0.09562 1.68557 D18 -1.95689 -0.00046 0.00000 0.07651 0.07479 -1.88210 D19 -1.93431 -0.00122 0.00000 -0.00670 -0.00750 -1.94181 D20 -0.10435 -0.00168 0.00000 0.01280 0.01353 -0.09082 D21 2.63199 -0.00222 0.00000 -0.00729 -0.00730 2.62469 D22 1.61235 0.00200 0.00000 0.05353 0.05412 1.66646 D23 -2.84087 0.00153 0.00000 0.07302 0.07514 -2.76573 D24 -0.10453 0.00100 0.00000 0.05294 0.05432 -0.05022 D25 -0.67447 -0.00058 0.00000 -0.11292 -0.11524 -0.78971 D26 1.47739 -0.00036 0.00000 -0.14539 -0.14699 1.33041 D27 -2.83865 -0.00046 0.00000 -0.14123 -0.14266 -2.98132 D28 -2.78262 -0.00180 0.00000 -0.17006 -0.17016 -2.95277 D29 -0.63075 -0.00159 0.00000 -0.20253 -0.20190 -0.83266 D30 1.33638 -0.00169 0.00000 -0.19837 -0.19758 1.13881 D31 1.49779 -0.00183 0.00000 -0.13800 -0.13961 1.35818 D32 -2.63354 -0.00162 0.00000 -0.17047 -0.17135 -2.80489 D33 -0.66640 -0.00172 0.00000 -0.16631 -0.16703 -0.83342 D34 0.97414 -0.00102 0.00000 0.07129 0.06816 1.04230 D35 -1.99996 -0.00007 0.00000 0.04441 0.04285 -1.95711 D36 -0.61985 -0.00011 0.00000 0.03514 0.03400 -0.58585 D37 2.68925 0.00084 0.00000 0.00826 0.00868 2.69793 D38 2.92033 -0.00089 0.00000 0.07701 0.07491 2.99524 D39 -0.05377 0.00006 0.00000 0.05013 0.04959 -0.00417 D40 -0.02859 -0.00010 0.00000 -0.01335 -0.01334 -0.04193 D41 -3.00028 0.00078 0.00000 -0.02505 -0.02372 -3.02401 D42 2.94875 -0.00097 0.00000 0.01305 0.01154 2.96029 D43 -0.02295 -0.00010 0.00000 0.00135 0.00116 -0.02179 Item Value Threshold Converged? Maximum Force 0.016583 0.000450 NO RMS Force 0.002736 0.000300 NO Maximum Displacement 0.274757 0.001800 NO RMS Displacement 0.078552 0.001200 NO Predicted change in Energy=-4.379937D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.376803 -1.351114 0.542623 2 6 0 1.442191 -0.740331 -0.311968 3 6 0 1.459252 0.647072 -0.201402 4 6 0 -0.395898 1.419939 0.430175 5 6 0 -1.243591 0.701495 -0.378783 6 6 0 -1.252488 -0.704624 -0.304271 7 1 0 -0.259522 -2.426076 0.534722 8 1 0 2.011972 -1.358289 0.373849 9 1 0 1.974254 1.123417 0.621917 10 1 0 -0.144084 1.079364 1.430844 11 1 0 -1.812462 1.190686 -1.166997 12 1 0 -1.843094 -1.271174 -1.022093 13 1 0 -0.268535 2.485576 0.303814 14 1 0 1.329896 1.300720 -1.056408 15 1 0 1.248167 -1.200570 -1.276080 16 1 0 -0.060788 -0.896426 1.479781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.100505 0.000000 3 C 2.813790 1.391906 0.000000 4 C 2.773399 2.931913 2.106607 0.000000 5 C 2.411123 3.049058 2.709204 1.374467 0.000000 6 C 1.379132 2.694927 3.031699 2.405603 1.408120 7 H 1.081370 2.540561 3.597263 3.849852 3.403613 8 H 2.394740 1.084835 2.158213 3.676895 3.925284 9 H 3.414244 2.151462 1.081659 2.396312 3.396167 10 H 2.598137 2.977407 2.328473 1.086619 2.150919 11 H 3.382996 3.879777 3.454273 2.147131 1.088211 12 H 2.145864 3.402818 3.906237 3.383126 2.159785 13 H 3.845640 3.703005 2.573050 1.080635 2.144672 14 H 3.535809 2.175474 1.083985 2.280900 2.727835 15 H 2.443536 1.085807 2.147853 3.532891 3.260652 16 H 1.088518 2.343859 2.742131 2.565057 2.721513 6 7 8 9 10 6 C 0.000000 7 H 2.157148 0.000000 8 H 3.397620 2.515101 0.000000 9 H 3.822490 4.194789 2.494358 0.000000 10 H 2.724298 3.620009 3.421690 2.267964 0.000000 11 H 2.156401 4.288174 4.847450 4.188551 3.089443 12 H 1.088605 2.503032 4.100948 4.796768 3.798495 13 H 3.393422 4.917085 4.470002 2.643250 1.806411 14 H 3.354970 4.352810 3.095350 1.806491 2.899662 15 H 2.728305 2.655935 1.824976 3.087152 3.803143 16 H 2.154015 1.808995 2.394313 2.992840 1.978150 11 12 13 14 15 11 H 0.000000 12 H 2.466310 0.000000 13 H 2.494742 4.283741 0.000000 14 H 3.146229 4.084566 2.410201 0.000000 15 H 3.885544 3.102481 4.287671 2.512248 0.000000 16 H 3.798662 3.094579 3.586641 3.632314 3.066045 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 -0.085077 -1.400578 0.558104 2 6 0 1.556091 -0.428289 -0.321295 3 6 0 1.294776 0.933048 -0.195294 4 6 0 -0.665559 1.310194 0.477490 5 6 0 -1.366304 0.441393 -0.324570 6 6 0 -1.089609 -0.938027 -0.265889 7 1 0 0.246691 -2.429558 0.535936 8 1 0 2.252179 -0.923508 0.347351 9 1 0 1.718919 1.497402 0.624215 10 1 0 -0.330704 1.019972 1.469652 11 1 0 -2.037494 0.811465 -1.097069 12 1 0 -1.567510 -1.606801 -0.979620 13 1 0 -0.758505 2.380506 0.361025 14 1 0 1.019449 1.553520 -1.040418 15 1 0 1.440255 -0.910927 -1.287017 16 1 0 0.150809 -0.898516 1.494674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4608623 3.8725483 2.4925896 Standard basis: VSTO-6G (5D, 7F) 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 144.3529882985 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995495 0.000332 0.004479 -0.094708 Ang= 10.88 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) = 0.114344143038 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0054 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 0.009816822 -0.003896635 0.000678032 2 6 -0.005083479 0.008188693 0.001985168 3 6 0.000004723 -0.000461956 -0.000564339 4 6 0.007096538 0.004821060 0.005362645 5 6 -0.007642702 -0.005217013 -0.003129170 6 6 -0.004343674 0.000270647 -0.002978275 7 1 -0.001265935 -0.000134013 -0.000727230 8 1 -0.002470985 0.000579932 -0.000338202 9 1 0.000652787 -0.000361101 0.000862714 10 1 0.000493734 0.000043349 0.000490396 11 1 0.000520595 0.000154911 -0.000814382 12 1 0.000257035 0.000311913 -0.000566204 13 1 0.000475935 0.000804576 -0.000487792 14 1 0.002250411 -0.003349384 -0.002122265 15 1 -0.000513600 -0.000528689 0.002115496 16 1 -0.000248204 -0.001226289 0.000233407 ------------------------------------------------------------------- Cartesian Forces: Max 0.009816822 RMS 0.003147244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010847838 RMS 0.002029573 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08346 -0.00251 0.00497 0.00776 0.00945 Eigenvalues --- 0.01669 0.01893 0.01996 0.02434 0.02629 Eigenvalues --- 0.02778 0.02923 0.03072 0.03352 0.03659 Eigenvalues --- 0.04710 0.04850 0.05024 0.05309 0.07020 Eigenvalues --- 0.07140 0.08148 0.09405 0.09713 0.09836 Eigenvalues --- 0.10597 0.12917 0.12990 0.27020 0.27230 Eigenvalues --- 0.27246 0.27599 0.28438 0.28663 0.29175 Eigenvalues --- 0.29505 0.29915 0.30559 0.49634 0.86691 Eigenvalues --- 0.91092 1.40260 Eigenvectors required to have negative eigenvalues: R8 R1 D37 D21 D15 1 -0.65370 -0.59712 -0.16192 -0.16058 0.13404 D23 D36 D14 D19 D18 1 0.13217 -0.13199 0.10516 -0.10287 -0.09345 RFO step: Lambda0=1.215528750D-04 Lambda=-4.82230674D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.878 Iteration 1 RMS(Cart)= 0.10316938 RMS(Int)= 0.00593989 Iteration 2 RMS(Cart)= 0.00745759 RMS(Int)= 0.00211048 Iteration 3 RMS(Cart)= 0.00002024 RMS(Int)= 0.00211041 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00211041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96938 -0.00459 0.00000 0.06299 0.06275 4.03213 R2 2.60618 0.00497 0.00000 0.00438 0.00573 2.61191 R3 2.04349 0.00000 0.00000 -0.00129 -0.00129 2.04220 R4 2.05700 -0.00038 0.00000 -0.00068 -0.00068 2.05633 R5 2.63032 -0.00503 0.00000 -0.00633 -0.00828 2.62204 R6 2.05004 -0.00184 0.00000 -0.00655 -0.00655 2.04350 R7 2.05188 -0.00156 0.00000 -0.00042 -0.00042 2.05145 R8 3.98091 -0.00015 0.00000 -0.10614 -0.10724 3.87367 R9 2.04404 0.00081 0.00000 0.00212 0.00212 2.04616 R10 2.04844 -0.00061 0.00000 0.00834 0.00834 2.05678 R11 2.59737 0.01085 0.00000 0.00980 0.01042 2.60779 R12 2.05341 0.00055 0.00000 0.00900 0.00900 2.06241 R13 2.04210 0.00091 0.00000 0.00115 0.00115 2.04326 R14 2.66096 0.00143 0.00000 0.00406 0.00601 2.66697 R15 2.05642 0.00039 0.00000 0.00433 0.00433 2.06075 R16 2.05717 0.00007 0.00000 -0.00108 -0.00108 2.05608 A1 1.73525 -0.00148 0.00000 -0.01083 -0.01399 1.72126 A2 1.76416 0.00250 0.00000 0.05813 0.05853 1.82269 A3 1.54820 -0.00048 0.00000 -0.02376 -0.02195 1.52626 A4 2.12983 -0.00058 0.00000 0.00031 0.00158 2.13141 A5 2.11439 0.00043 0.00000 -0.00345 -0.00482 2.10957 A6 1.97147 0.00001 0.00000 -0.00627 -0.00621 1.96526 A7 1.84225 0.00734 0.00000 0.12415 0.11644 1.95869 A8 1.60279 -0.00393 0.00000 -0.04322 -0.04358 1.55921 A9 1.65415 -0.00362 0.00000 -0.12472 -0.12183 1.53232 A10 2.10730 0.00009 0.00000 0.03630 0.03733 2.14463 A11 2.08888 -0.00036 0.00000 -0.00526 -0.00143 2.08746 A12 1.99735 0.00012 0.00000 -0.01718 -0.02229 1.97506 A13 1.95920 -0.00270 0.00000 -0.07623 -0.08290 1.87630 A14 2.10048 0.00076 0.00000 0.00728 0.00981 2.11029 A15 2.13760 -0.00254 0.00000 -0.05788 -0.05732 2.08027 A16 1.60032 0.00062 0.00000 0.04354 0.04582 1.64614 A17 1.48083 0.00384 0.00000 0.11884 0.12157 1.60240 A18 1.97321 0.00129 0.00000 0.02182 0.01632 1.98953 A19 1.74660 -0.00083 0.00000 0.02721 0.02584 1.77244 A20 1.52781 -0.00022 0.00000 0.01412 0.01481 1.54262 A21 1.79562 0.00043 0.00000 -0.02514 -0.02466 1.77096 A22 2.11894 0.00025 0.00000 -0.02155 -0.02342 2.09552 A23 2.11685 0.00010 0.00000 0.01657 0.01843 2.13528 A24 1.97083 -0.00007 0.00000 -0.00377 -0.00381 1.96701 A25 2.08831 0.00142 0.00000 0.02974 0.02625 2.11456 A26 2.11033 -0.00097 0.00000 -0.02398 -0.02236 2.08797 A27 2.07593 -0.00067 0.00000 -0.01020 -0.00882 2.06711 A28 2.09045 -0.00069 0.00000 0.00233 -0.00028 2.09018 A29 2.10069 0.00089 0.00000 0.00778 0.00877 2.10946 A30 2.08086 -0.00035 0.00000 -0.01310 -0.01170 2.06916 D1 1.07206 -0.00022 0.00000 -0.16959 -0.17284 0.89922 D2 -3.07020 0.00008 0.00000 -0.11940 -0.12212 3.09087 D3 -1.06809 -0.00048 0.00000 -0.15049 -0.14833 -1.21642 D4 -3.02120 -0.00052 0.00000 -0.15319 -0.15554 3.10644 D5 -0.88027 -0.00022 0.00000 -0.10300 -0.10482 -0.98509 D6 1.12183 -0.00078 0.00000 -0.13409 -0.13103 0.99080 D7 -1.04638 -0.00046 0.00000 -0.16099 -0.16354 -1.20991 D8 1.09455 -0.00016 0.00000 -0.11080 -0.11281 0.98174 D9 3.09666 -0.00072 0.00000 -0.14189 -0.13903 2.95763 D10 -1.08651 0.00279 0.00000 0.08147 0.08042 -1.00609 D11 1.89373 0.00167 0.00000 0.05879 0.05770 1.95142 D12 -2.99742 0.00098 0.00000 0.01682 0.01682 -2.98060 D13 -0.01718 -0.00014 0.00000 -0.00586 -0.00591 -0.02308 D14 0.55788 0.00139 0.00000 0.04584 0.04499 0.60288 D15 -2.74506 0.00027 0.00000 0.02316 0.02227 -2.72279 D16 -0.16542 0.00080 0.00000 0.17795 0.18001 0.01459 D17 1.68557 0.00010 0.00000 0.18356 0.18447 1.87004 D18 -1.88210 -0.00096 0.00000 0.10770 0.11008 -1.77202 D19 -1.94181 0.00072 0.00000 0.13379 0.13374 -1.80807 D20 -0.09082 0.00002 0.00000 0.13940 0.13820 0.04738 D21 2.62469 -0.00104 0.00000 0.06354 0.06381 2.68850 D22 1.66646 0.00106 0.00000 0.10441 0.10433 1.77079 D23 -2.76573 0.00036 0.00000 0.11002 0.10879 -2.65695 D24 -0.05022 -0.00070 0.00000 0.03417 0.03439 -0.01582 D25 -0.78971 0.00061 0.00000 -0.14015 -0.13680 -0.92651 D26 1.33041 0.00078 0.00000 -0.15791 -0.15584 1.17457 D27 -2.98132 0.00067 0.00000 -0.15979 -0.15779 -3.13911 D28 -2.95277 0.00027 0.00000 -0.14697 -0.14373 -3.09650 D29 -0.83266 0.00044 0.00000 -0.16473 -0.16277 -0.99543 D30 1.13881 0.00033 0.00000 -0.16661 -0.16472 0.97408 D31 1.35818 -0.00095 0.00000 -0.16441 -0.16513 1.19305 D32 -2.80489 -0.00078 0.00000 -0.18218 -0.18418 -2.98906 D33 -0.83342 -0.00088 0.00000 -0.18406 -0.18613 -1.01955 D34 1.04230 -0.00151 0.00000 0.03491 0.03440 1.07670 D35 -1.95711 0.00029 0.00000 0.07219 0.07109 -1.88602 D36 -0.58585 -0.00079 0.00000 0.00576 0.00654 -0.57930 D37 2.69793 0.00102 0.00000 0.04304 0.04323 2.74116 D38 2.99524 -0.00153 0.00000 0.03051 0.03090 3.02613 D39 -0.00417 0.00027 0.00000 0.06779 0.06758 0.06341 D40 -0.04193 0.00135 0.00000 0.05048 0.04955 0.00762 D41 -3.02401 0.00234 0.00000 0.07099 0.06988 -2.95413 D42 2.96029 -0.00045 0.00000 0.01273 0.01214 2.97243 D43 -0.02179 0.00054 0.00000 0.03323 0.03247 0.01068 Item Value Threshold Converged? Maximum Force 0.010848 0.000450 NO RMS Force 0.002030 0.000300 NO Maximum Displacement 0.319302 0.001800 NO RMS Displacement 0.101753 0.001200 NO Predicted change in Energy=-3.890759D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.418059 -1.419950 0.509704 2 6 0 1.436951 -0.661390 -0.222587 3 6 0 1.458547 0.725449 -0.260492 4 6 0 -0.344951 1.389860 0.452159 5 6 0 -1.230599 0.690272 -0.341917 6 6 0 -1.271136 -0.720314 -0.322853 7 1 0 -0.311508 -2.493825 0.452033 8 1 0 1.955613 -1.236153 0.532397 9 1 0 2.042300 1.292384 0.453814 10 1 0 -0.065557 1.001320 1.433022 11 1 0 -1.792540 1.215515 -1.114922 12 1 0 -1.852805 -1.234234 -1.085324 13 1 0 -0.223765 2.461725 0.377922 14 1 0 1.308733 1.232883 -1.211639 15 1 0 1.256869 -1.220065 -1.135791 16 1 0 -0.139625 -1.023808 1.484199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.133712 0.000000 3 C 2.952556 1.387524 0.000000 4 C 2.811350 2.799658 2.049859 0.000000 5 C 2.416302 2.992833 2.690608 1.379982 0.000000 6 C 1.382166 2.710584 3.089546 2.431316 1.411297 7 H 1.080688 2.621076 3.742260 3.883829 3.407867 8 H 2.380886 1.081372 2.173391 3.492131 3.824589 9 H 3.662410 2.154344 1.082782 2.389241 3.421635 10 H 2.615209 2.786247 2.294992 1.091383 2.145805 11 H 3.387371 3.840397 3.397026 2.140479 1.090502 12 H 2.153393 3.448907 3.935195 3.394605 2.154882 13 H 3.888768 3.587817 2.500480 1.081245 2.161001 14 H 3.603103 2.140778 1.088400 2.351072 2.738439 15 H 2.356479 1.085582 2.142859 3.449511 3.235293 16 H 1.088161 2.351608 2.942448 2.633071 2.731848 6 7 8 9 10 6 C 0.000000 7 H 2.160249 0.000000 8 H 3.377788 2.593845 0.000000 9 H 3.953862 4.458227 2.531243 0.000000 10 H 2.738712 3.638525 3.146829 2.342354 0.000000 11 H 2.155613 4.290455 4.772105 4.144012 3.085509 12 H 1.088032 2.515082 4.137762 4.891276 3.812351 13 H 3.422491 4.956880 4.295096 2.551111 1.808604 14 H 3.355689 4.391052 3.091319 1.820823 2.989402 15 H 2.702116 2.569719 1.808689 3.075085 3.644470 16 H 2.153570 1.804399 2.311069 3.344732 2.027128 11 12 13 14 15 11 H 0.000000 12 H 2.450668 0.000000 13 H 2.498535 4.295924 0.000000 14 H 3.102830 4.012224 2.526916 0.000000 15 H 3.902740 3.110116 4.247255 2.454668 0.000000 16 H 3.808166 3.095435 3.657850 3.802360 2.975409 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 -0.925803 -1.170789 0.494471 2 6 0 1.071924 -1.154185 -0.254887 3 6 0 1.623746 0.118879 -0.249940 4 6 0 0.219487 1.396541 0.523081 5 6 0 -0.873597 1.119949 -0.272542 6 6 0 -1.452184 -0.167069 -0.296637 7 1 0 -1.240012 -2.200551 0.400939 8 1 0 1.336763 -1.911610 0.470049 9 1 0 2.386471 0.391714 0.468550 10 1 0 0.336789 0.894228 1.484870 11 1 0 -1.197558 1.848930 -1.016068 12 1 0 -2.193054 -0.389973 -1.061647 13 1 0 0.742086 2.342108 0.479670 14 1 0 1.671979 0.680154 -1.181207 15 1 0 0.683410 -1.566650 -1.180856 16 1 0 -0.508317 -0.948307 1.474422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4548795 3.8712419 2.4743272 Standard basis: VSTO-6G (5D, 7F) 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 144.2431548759 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.956504 -0.013262 -0.000332 0.291418 Ang= -33.92 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) = 0.113554897707 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 1.0054 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 0.005506196 0.003140823 0.002238525 2 6 -0.003210997 -0.009704189 -0.001571856 3 6 -0.007774691 0.001377685 0.000423497 4 6 0.013090020 -0.000585329 0.006578322 5 6 -0.007970889 -0.005992338 -0.007047084 6 6 0.001159220 0.007623520 -0.000846204 7 1 0.000455782 0.000579974 -0.001965318 8 1 0.000510508 0.002665587 0.000926181 9 1 -0.001427735 0.000072004 0.000964175 10 1 -0.001176948 0.001785689 0.000757865 11 1 -0.000518483 -0.000543882 0.000299341 12 1 -0.000166718 -0.000530822 0.000235323 13 1 -0.001261091 0.000206523 -0.001503304 14 1 0.001267342 0.000158879 0.001211093 15 1 0.001075049 0.000102088 -0.000105694 16 1 0.000443436 -0.000356211 -0.000594864 ------------------------------------------------------------------- Cartesian Forces: Max 0.013090020 RMS 0.003734787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007913131 RMS 0.001745770 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08224 -0.00145 0.00515 0.00822 0.01104 Eigenvalues --- 0.01674 0.01892 0.01997 0.02486 0.02648 Eigenvalues --- 0.02787 0.02929 0.03113 0.03571 0.03750 Eigenvalues --- 0.04816 0.04922 0.05027 0.05343 0.07135 Eigenvalues --- 0.07207 0.08185 0.09471 0.09684 0.10048 Eigenvalues --- 0.10747 0.12890 0.12983 0.27029 0.27231 Eigenvalues --- 0.27247 0.27603 0.28443 0.28667 0.29176 Eigenvalues --- 0.29511 0.29922 0.30568 0.49815 0.86943 Eigenvalues --- 0.91152 1.40342 Eigenvectors required to have negative eigenvalues: R8 R1 D37 D21 D23 1 -0.66583 -0.58638 -0.15521 -0.15221 0.14765 D15 D36 D14 A20 D19 1 0.13937 -0.12757 0.11328 0.09557 -0.08435 RFO step: Lambda0=6.696698705D-04 Lambda=-3.80796018D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.966 Iteration 1 RMS(Cart)= 0.09602073 RMS(Int)= 0.00680112 Iteration 2 RMS(Cart)= 0.00786261 RMS(Int)= 0.00177554 Iteration 3 RMS(Cart)= 0.00003913 RMS(Int)= 0.00177512 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00177512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03213 -0.00598 0.00000 -0.07554 -0.07596 3.95617 R2 2.61191 0.00242 0.00000 -0.00143 -0.00181 2.61011 R3 2.04220 -0.00043 0.00000 0.00729 0.00729 2.04949 R4 2.05633 -0.00055 0.00000 -0.00480 -0.00480 2.05153 R5 2.62204 0.00190 0.00000 0.00522 0.00565 2.62769 R6 2.04350 -0.00053 0.00000 0.00532 0.00532 2.04882 R7 2.05145 -0.00014 0.00000 -0.00419 -0.00419 2.04726 R8 3.87367 -0.00465 0.00000 0.09284 0.09356 3.96724 R9 2.04616 -0.00010 0.00000 0.00451 0.00451 2.05067 R10 2.05678 -0.00116 0.00000 -0.00588 -0.00588 2.05090 R11 2.60779 0.00791 0.00000 0.00372 0.00366 2.61145 R12 2.06241 -0.00026 0.00000 -0.00895 -0.00895 2.05347 R13 2.04326 0.00017 0.00000 0.00828 0.00828 2.05153 R14 2.66697 -0.00560 0.00000 0.00371 0.00326 2.67022 R15 2.06075 -0.00021 0.00000 -0.00334 -0.00334 2.05741 R16 2.05608 0.00017 0.00000 0.01006 0.01006 2.06614 A1 1.72126 0.00194 0.00000 0.06847 0.06661 1.78788 A2 1.82269 -0.00218 0.00000 -0.05138 -0.04795 1.77474 A3 1.52626 -0.00015 0.00000 -0.04813 -0.05074 1.47551 A4 2.13141 -0.00058 0.00000 -0.02902 -0.02929 2.10212 A5 2.10957 0.00023 0.00000 0.03402 0.03598 2.14556 A6 1.96526 0.00049 0.00000 0.00726 0.00546 1.97072 A7 1.95869 -0.00413 0.00000 -0.07717 -0.08226 1.87644 A8 1.55921 0.00232 0.00000 0.05224 0.05183 1.61104 A9 1.53232 0.00239 0.00000 0.04363 0.04587 1.57819 A10 2.14463 -0.00120 0.00000 -0.04211 -0.04254 2.10209 A11 2.08746 0.00043 0.00000 0.00559 0.00820 2.09566 A12 1.97506 0.00079 0.00000 0.03595 0.03413 2.00919 A13 1.87630 0.00353 0.00000 0.07277 0.06670 1.94300 A14 2.11029 -0.00029 0.00000 -0.00455 -0.00347 2.10682 A15 2.08027 0.00010 0.00000 0.05010 0.04974 2.13001 A16 1.64614 -0.00253 0.00000 -0.12802 -0.12516 1.52098 A17 1.60240 -0.00085 0.00000 0.00618 0.00400 1.60640 A18 1.98953 0.00000 0.00000 -0.02644 -0.02815 1.96138 A19 1.77244 -0.00071 0.00000 -0.04999 -0.05187 1.72057 A20 1.54262 0.00082 0.00000 0.02141 0.02152 1.56414 A21 1.77096 0.00130 0.00000 0.07889 0.08060 1.85156 A22 2.09552 0.00083 0.00000 0.05024 0.05208 2.14760 A23 2.13528 -0.00140 0.00000 -0.05271 -0.05259 2.08269 A24 1.96701 0.00009 0.00000 -0.01420 -0.01597 1.95105 A25 2.11456 -0.00313 0.00000 -0.03828 -0.03653 2.07803 A26 2.08797 0.00233 0.00000 0.02819 0.02657 2.11455 A27 2.06711 0.00077 0.00000 0.00268 0.00107 2.06817 A28 2.09018 0.00145 0.00000 0.03243 0.03460 2.12478 A29 2.10946 -0.00136 0.00000 -0.02232 -0.02317 2.08629 A30 2.06916 -0.00005 0.00000 -0.01039 -0.01193 2.05723 D1 0.89922 0.00061 0.00000 -0.16406 -0.16149 0.73773 D2 3.09087 -0.00074 0.00000 -0.20668 -0.20667 2.88420 D3 -1.21642 -0.00012 0.00000 -0.17440 -0.17264 -1.38907 D4 3.10644 -0.00002 0.00000 -0.18586 -0.18477 2.92167 D5 -0.98509 -0.00136 0.00000 -0.22847 -0.22995 -1.21504 D6 0.99080 -0.00075 0.00000 -0.19620 -0.19592 0.79488 D7 -1.20991 0.00032 0.00000 -0.19393 -0.19140 -1.40132 D8 0.98174 -0.00102 0.00000 -0.23654 -0.23658 0.74516 D9 2.95763 -0.00041 0.00000 -0.20426 -0.20255 2.75508 D10 -1.00609 -0.00147 0.00000 -0.04236 -0.03839 -1.04448 D11 1.95142 -0.00120 0.00000 -0.04513 -0.04284 1.90859 D12 -2.98060 0.00007 0.00000 -0.01635 -0.01389 -2.99448 D13 -0.02308 0.00034 0.00000 -0.01912 -0.01833 -0.04142 D14 0.60288 -0.00043 0.00000 -0.05177 -0.04978 0.55309 D15 -2.72279 -0.00017 0.00000 -0.05454 -0.05423 -2.77702 D16 0.01459 0.00010 0.00000 0.18330 0.18380 0.19839 D17 1.87004 -0.00073 0.00000 0.07056 0.06971 1.93975 D18 -1.77202 -0.00116 0.00000 0.10674 0.10600 -1.66602 D19 -1.80807 0.00092 0.00000 0.19831 0.19911 -1.60896 D20 0.04738 0.00009 0.00000 0.08557 0.08503 0.13240 D21 2.68850 -0.00035 0.00000 0.12176 0.12132 2.80982 D22 1.77079 0.00064 0.00000 0.19081 0.19124 1.96203 D23 -2.65695 -0.00019 0.00000 0.07807 0.07716 -2.57979 D24 -0.01582 -0.00062 0.00000 0.11426 0.11345 0.09762 D25 -0.92651 -0.00089 0.00000 -0.15259 -0.15623 -1.08273 D26 1.17457 0.00008 0.00000 -0.10076 -0.10351 1.07106 D27 -3.13911 0.00042 0.00000 -0.10649 -0.10770 3.03638 D28 -3.09650 -0.00056 0.00000 -0.11445 -0.11501 3.07167 D29 -0.99543 0.00041 0.00000 -0.06262 -0.06229 -1.05772 D30 0.97408 0.00074 0.00000 -0.06835 -0.06648 0.90760 D31 1.19305 -0.00030 0.00000 -0.07968 -0.08160 1.11144 D32 -2.98906 0.00067 0.00000 -0.02786 -0.02889 -3.01795 D33 -1.01955 0.00100 0.00000 -0.03358 -0.03308 -1.05263 D34 1.07670 -0.00073 0.00000 -0.05239 -0.05660 1.02010 D35 -1.88602 -0.00064 0.00000 -0.00427 -0.00608 -1.89211 D36 -0.57930 -0.00148 0.00000 -0.06060 -0.06166 -0.64097 D37 2.74116 -0.00139 0.00000 -0.01248 -0.01115 2.73001 D38 3.02613 -0.00028 0.00000 -0.01487 -0.01692 3.00921 D39 0.06341 -0.00019 0.00000 0.03326 0.03359 0.09700 D40 0.00762 -0.00077 0.00000 0.03558 0.03640 0.04402 D41 -2.95413 -0.00089 0.00000 0.03968 0.04207 -2.91206 D42 2.97243 -0.00070 0.00000 -0.00937 -0.01007 2.96235 D43 0.01068 -0.00082 0.00000 -0.00527 -0.00440 0.00628 Item Value Threshold Converged? Maximum Force 0.007913 0.000450 NO RMS Force 0.001746 0.000300 NO Maximum Displacement 0.316431 0.001800 NO RMS Displacement 0.097502 0.001200 NO Predicted change in Energy=-2.894958D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398916 -1.398565 0.457683 2 6 0 1.482542 -0.736385 -0.178269 3 6 0 1.411589 0.644223 -0.328014 4 6 0 -0.356897 1.412380 0.502499 5 6 0 -1.266179 0.752725 -0.302341 6 6 0 -1.257214 -0.659931 -0.333192 7 1 0 -0.311953 -2.470990 0.321395 8 1 0 1.975466 -1.170756 0.684175 9 1 0 1.949936 1.303134 0.345493 10 1 0 -0.051038 1.042666 1.477467 11 1 0 -1.836558 1.285279 -1.061547 12 1 0 -1.821914 -1.157446 -1.126300 13 1 0 -0.275146 2.492972 0.437531 14 1 0 1.209122 1.109672 -1.287292 15 1 0 1.424317 -1.380415 -1.047472 16 1 0 -0.068690 -1.068893 1.437908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.093514 0.000000 3 C 2.840463 1.390516 0.000000 4 C 2.811616 2.909324 2.099371 0.000000 5 C 2.440866 3.128626 2.680088 1.381920 0.000000 6 C 1.381209 2.745197 2.970413 2.409029 1.413021 7 H 1.084543 2.545335 3.618961 3.887850 3.419346 8 H 2.396015 1.084188 2.153284 3.485042 3.896313 9 H 3.581742 2.156947 1.085170 2.314750 3.326565 10 H 2.668443 2.873734 2.357498 1.086647 2.174477 11 H 3.402630 3.985439 3.391088 2.156801 1.088734 12 H 2.142909 3.463449 3.786662 3.376871 2.153253 13 H 3.893556 3.727924 2.617061 1.085626 2.134951 14 H 3.452821 2.170856 1.085289 2.397374 2.687872 15 H 2.364318 1.083364 2.148706 3.657162 3.513441 16 H 1.085622 2.264710 2.871319 2.667352 2.789397 6 7 8 9 10 6 C 0.000000 7 H 2.145213 0.000000 8 H 3.427273 2.656032 0.000000 9 H 3.821001 4.400084 2.497096 0.000000 10 H 2.762641 3.708147 3.104073 2.313678 0.000000 11 H 2.156382 4.283282 4.859134 4.039507 3.113444 12 H 1.093355 2.470061 4.206910 4.737877 3.841366 13 H 3.391057 4.965457 4.306854 2.524911 1.798633 14 H 3.181920 4.209832 3.110357 1.803392 3.039143 15 H 2.867037 2.465316 1.829296 3.068886 3.797803 16 H 2.171782 1.808772 2.181070 3.300718 2.112003 11 12 13 14 15 11 H 0.000000 12 H 2.443626 0.000000 13 H 2.478661 4.261878 0.000000 14 H 3.059079 3.788525 2.663004 0.000000 15 H 4.211819 3.254834 4.482915 2.510847 0.000000 16 H 3.861963 3.107538 3.705436 3.715598 2.916030 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 0.119647 -1.449718 0.478972 2 6 0 1.645492 -0.180433 -0.186996 3 6 0 1.099799 1.090478 -0.330308 4 6 0 -0.810264 1.203104 0.533598 5 6 0 -1.449994 0.268179 -0.257834 6 6 0 -0.954580 -1.054649 -0.294136 7 1 0 0.568980 -2.426563 0.337176 8 1 0 2.273103 -0.415865 0.665142 9 1 0 1.389398 1.896359 0.336236 10 1 0 -0.378532 0.964071 1.501727 11 1 0 -2.182361 0.569282 -1.005040 12 1 0 -1.326710 -1.718441 -1.079200 13 1 0 -1.107629 2.245348 0.471278 14 1 0 0.732325 1.455086 -1.284182 15 1 0 1.797864 -0.807121 -1.057469 16 1 0 0.332960 -1.023921 1.454558 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4326163 3.8631953 2.4660494 Standard basis: VSTO-6G (5D, 7F) 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 144.0865376035 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.932988 0.011061 -0.000452 -0.359737 Ang= 42.19 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) = 0.114508822968 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 1.0054 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 0.007665057 -0.001183930 -0.000182157 2 6 -0.008502144 0.005570416 -0.001993687 3 6 0.001184382 0.005281529 0.004520546 4 6 0.000487147 0.004439516 0.001243096 5 6 0.004324948 -0.012360071 -0.001086208 6 6 -0.004299579 0.003994729 -0.003643419 7 1 -0.000295260 0.000770357 0.000122575 8 1 0.000760839 0.000152656 -0.001930309 9 1 0.000354639 -0.001199099 0.000531166 10 1 -0.000271419 -0.001788645 -0.001856587 11 1 -0.000459441 0.000550487 0.001546453 12 1 -0.000240803 0.000453253 0.001946054 13 1 0.003303324 -0.000973993 -0.001334283 14 1 0.000515349 -0.003422164 -0.000063278 15 1 -0.000451657 -0.000521928 0.000845067 16 1 -0.004075383 0.000236886 0.001334970 ------------------------------------------------------------------- Cartesian Forces: Max 0.012360071 RMS 0.003306822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005938932 RMS 0.001722721 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08035 0.00008 0.00532 0.00807 0.01254 Eigenvalues --- 0.01709 0.01899 0.02000 0.02492 0.02652 Eigenvalues --- 0.02811 0.02941 0.03115 0.03682 0.03919 Eigenvalues --- 0.04833 0.04934 0.05204 0.05387 0.07086 Eigenvalues --- 0.07173 0.08153 0.09475 0.09737 0.10010 Eigenvalues --- 0.10858 0.12823 0.13003 0.27028 0.27231 Eigenvalues --- 0.27251 0.27614 0.28448 0.28666 0.29177 Eigenvalues --- 0.29510 0.29932 0.30562 0.49953 0.87036 Eigenvalues --- 0.91229 1.40435 Eigenvectors required to have negative eigenvalues: R8 R1 D37 D23 D21 1 0.65948 0.59609 0.15962 -0.15778 0.14316 D36 D15 D14 A20 D17 1 0.13601 -0.13409 -0.10790 -0.09600 -0.09542 RFO step: Lambda0=4.341609854D-04 Lambda=-2.88750170D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04226871 RMS(Int)= 0.00092787 Iteration 2 RMS(Cart)= 0.00120630 RMS(Int)= 0.00042031 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00042030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95617 -0.00196 0.00000 0.10117 0.10110 4.05727 R2 2.61011 0.00042 0.00000 -0.00167 -0.00153 2.60858 R3 2.04949 -0.00080 0.00000 -0.00488 -0.00488 2.04461 R4 2.05153 0.00004 0.00000 -0.00269 -0.00269 2.04884 R5 2.62769 -0.00416 0.00000 -0.00348 -0.00340 2.62429 R6 2.04882 -0.00125 0.00000 -0.00291 -0.00291 2.04591 R7 2.04726 -0.00034 0.00000 -0.00423 -0.00423 2.04303 R8 3.96724 -0.00512 0.00000 -0.00788 -0.00772 3.95951 R9 2.05067 -0.00022 0.00000 -0.00320 -0.00320 2.04748 R10 2.05090 -0.00151 0.00000 -0.00201 -0.00201 2.04889 R11 2.61145 0.00273 0.00000 0.00081 0.00057 2.61202 R12 2.05347 -0.00113 0.00000 -0.00075 -0.00075 2.05271 R13 2.05153 -0.00064 0.00000 -0.00612 -0.00612 2.04541 R14 2.67022 -0.00594 0.00000 -0.01138 -0.01148 2.65874 R15 2.05741 -0.00057 0.00000 0.00383 0.00383 2.06124 R16 2.06614 -0.00149 0.00000 -0.00539 -0.00539 2.06075 A1 1.78788 -0.00175 0.00000 -0.03441 -0.03469 1.75318 A2 1.77474 0.00154 0.00000 0.00692 0.00731 1.78205 A3 1.47551 0.00226 0.00000 0.03384 0.03345 1.50896 A4 2.10212 -0.00022 0.00000 0.00034 -0.00012 2.10200 A5 2.14556 -0.00082 0.00000 -0.00751 -0.00679 2.13877 A6 1.97072 0.00035 0.00000 0.00640 0.00616 1.97689 A7 1.87644 0.00444 0.00000 0.04293 0.04202 1.91846 A8 1.61104 -0.00109 0.00000 -0.04357 -0.04304 1.56799 A9 1.57819 -0.00244 0.00000 -0.03252 -0.03282 1.54537 A10 2.10209 -0.00135 0.00000 0.00202 0.00215 2.10424 A11 2.09566 0.00109 0.00000 0.02145 0.02207 2.11773 A12 2.00919 -0.00024 0.00000 -0.01222 -0.01342 1.99577 A13 1.94300 -0.00345 0.00000 -0.03737 -0.03846 1.90455 A14 2.10682 0.00038 0.00000 -0.00045 -0.00008 2.10674 A15 2.13001 -0.00178 0.00000 -0.02715 -0.02725 2.10276 A16 1.52098 0.00187 0.00000 0.03625 0.03645 1.55743 A17 1.60640 0.00254 0.00000 0.00789 0.00733 1.61372 A18 1.96138 0.00132 0.00000 0.03004 0.02978 1.99116 A19 1.72057 -0.00022 0.00000 0.02044 0.02039 1.74096 A20 1.56414 0.00020 0.00000 -0.01765 -0.01773 1.54641 A21 1.85156 -0.00281 0.00000 -0.06018 -0.05980 1.79177 A22 2.14760 -0.00167 0.00000 -0.02596 -0.02585 2.12175 A23 2.08269 0.00222 0.00000 0.02521 0.02513 2.10782 A24 1.95105 0.00061 0.00000 0.02429 0.02325 1.97430 A25 2.07803 0.00335 0.00000 0.02947 0.02967 2.10770 A26 2.11455 -0.00256 0.00000 -0.01994 -0.02034 2.09421 A27 2.06817 -0.00066 0.00000 -0.00294 -0.00330 2.06487 A28 2.12478 -0.00275 0.00000 -0.02002 -0.01923 2.10555 A29 2.08629 0.00155 0.00000 0.01109 0.01073 2.09702 A30 2.05723 0.00116 0.00000 0.00817 0.00768 2.06492 D1 0.73773 0.00125 0.00000 0.06454 0.06517 0.80290 D2 2.88420 0.00048 0.00000 0.06003 0.05974 2.94395 D3 -1.38907 0.00009 0.00000 0.04506 0.04582 -1.34324 D4 2.92167 0.00094 0.00000 0.05374 0.05413 2.97580 D5 -1.21504 0.00017 0.00000 0.04923 0.04870 -1.16634 D6 0.79488 -0.00022 0.00000 0.03426 0.03478 0.82966 D7 -1.40132 0.00169 0.00000 0.06638 0.06699 -1.33433 D8 0.74516 0.00092 0.00000 0.06188 0.06156 0.80672 D9 2.75508 0.00053 0.00000 0.04691 0.04764 2.80271 D10 -1.04448 0.00116 0.00000 0.02233 0.02314 -1.02134 D11 1.90859 0.00107 0.00000 0.01852 0.01901 1.92759 D12 -2.99448 0.00059 0.00000 0.03831 0.03872 -2.95576 D13 -0.04142 0.00050 0.00000 0.03449 0.03459 -0.00683 D14 0.55309 0.00256 0.00000 0.03916 0.03952 0.59261 D15 -2.77702 0.00247 0.00000 0.03535 0.03539 -2.74164 D16 0.19839 -0.00022 0.00000 -0.07619 -0.07575 0.12264 D17 1.93975 0.00003 0.00000 -0.05559 -0.05569 1.88406 D18 -1.66602 0.00016 0.00000 -0.04157 -0.04181 -1.70783 D19 -1.60896 -0.00125 0.00000 -0.05187 -0.05132 -1.66028 D20 0.13240 -0.00101 0.00000 -0.03127 -0.03126 0.10114 D21 2.80982 -0.00088 0.00000 -0.01725 -0.01739 2.79243 D22 1.96203 0.00014 0.00000 -0.07905 -0.07846 1.88357 D23 -2.57979 0.00039 0.00000 -0.05844 -0.05840 -2.63820 D24 0.09762 0.00051 0.00000 -0.04442 -0.04453 0.05310 D25 -1.08273 0.00200 0.00000 0.06991 0.06943 -1.01330 D26 1.07106 0.00032 0.00000 0.04230 0.04166 1.11272 D27 3.03638 0.00070 0.00000 0.05548 0.05546 3.09184 D28 3.07167 0.00142 0.00000 0.06176 0.06185 3.13353 D29 -1.05772 -0.00026 0.00000 0.03415 0.03409 -1.02363 D30 0.90760 0.00012 0.00000 0.04733 0.04788 0.95548 D31 1.11144 0.00017 0.00000 0.03133 0.03110 1.14254 D32 -3.01795 -0.00151 0.00000 0.00373 0.00333 -3.01462 D33 -1.05263 -0.00113 0.00000 0.01690 0.01713 -1.03550 D34 1.02010 0.00120 0.00000 0.04165 0.04103 1.06113 D35 -1.89211 0.00058 0.00000 0.00868 0.00852 -1.88359 D36 -0.64097 0.00146 0.00000 0.05487 0.05470 -0.58627 D37 2.73001 0.00084 0.00000 0.02190 0.02219 2.75219 D38 3.00921 -0.00146 0.00000 -0.00736 -0.00781 3.00140 D39 0.09700 -0.00208 0.00000 -0.04033 -0.04032 0.05668 D40 0.04402 0.00072 0.00000 -0.02159 -0.02156 0.02246 D41 -2.91206 0.00076 0.00000 -0.01820 -0.01789 -2.92995 D42 2.96235 0.00106 0.00000 0.00810 0.00806 2.97042 D43 0.00628 0.00110 0.00000 0.01149 0.01174 0.01801 Item Value Threshold Converged? Maximum Force 0.005939 0.000450 NO RMS Force 0.001723 0.000300 NO Maximum Displacement 0.109239 0.001800 NO RMS Displacement 0.042306 0.001200 NO Predicted change in Energy=-1.388649D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423220 -1.413954 0.485162 2 6 0 1.476751 -0.692967 -0.207631 3 6 0 1.448079 0.691549 -0.311677 4 6 0 -0.353766 1.402728 0.486942 5 6 0 -1.250239 0.718032 -0.311844 6 6 0 -1.275896 -0.688638 -0.322531 7 1 0 -0.321543 -2.483158 0.354387 8 1 0 1.961769 -1.171909 0.633500 9 1 0 1.988539 1.310757 0.394306 10 1 0 -0.045740 1.018053 1.454972 11 1 0 -1.818407 1.251553 -1.074928 12 1 0 -1.848875 -1.189532 -1.103552 13 1 0 -0.243796 2.476124 0.401602 14 1 0 1.265868 1.167478 -1.268670 15 1 0 1.367919 -1.324612 -1.078267 16 1 0 -0.118974 -1.071836 1.467953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.147015 0.000000 3 C 2.927432 1.388716 0.000000 4 C 2.817539 2.867954 2.095284 0.000000 5 C 2.421682 3.072174 2.698449 1.382220 0.000000 6 C 1.380401 2.755048 3.053700 2.424744 1.406945 7 H 1.081960 2.598943 3.695128 3.888280 3.399111 8 H 2.401825 1.082649 2.151677 3.465824 3.844808 9 H 3.639902 2.153872 1.083478 2.345940 3.367440 10 H 2.645313 2.830161 2.336482 1.086249 2.159275 11 H 3.389004 3.923191 3.400896 2.146501 1.090759 12 H 2.146361 3.479804 3.877556 3.388928 2.150341 13 H 3.895110 3.657128 2.560452 1.082385 2.147749 14 H 3.548625 2.152100 1.084226 2.400153 2.729160 15 H 2.379175 1.081124 2.158471 3.585034 3.408013 16 H 1.084200 2.344666 2.955041 2.672260 2.766056 6 7 8 9 10 6 C 0.000000 7 H 2.142267 0.000000 8 H 3.410282 2.647790 0.000000 9 H 3.894608 4.442056 2.494306 0.000000 10 H 2.754196 3.680466 3.082344 2.312786 0.000000 11 H 2.150526 4.269848 4.804334 4.081053 3.097945 12 H 1.090501 2.476246 4.187919 4.818793 3.830244 13 H 3.406659 4.960116 4.269244 2.518224 1.809637 14 H 3.286475 4.298992 3.094392 1.818865 3.026693 15 H 2.822297 2.499802 1.818274 3.082014 3.728782 16 H 2.165904 1.809114 2.244063 3.357242 2.091212 11 12 13 14 15 11 H 0.000000 12 H 2.441442 0.000000 13 H 2.481757 4.275372 0.000000 14 H 3.091498 3.909525 2.604122 0.000000 15 H 4.097477 3.219729 4.385572 2.501436 0.000000 16 H 3.840892 3.101459 3.706846 3.797555 2.959389 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 -0.547163 -1.379299 0.484835 2 6 0 1.405885 -0.825661 -0.214280 3 6 0 1.505323 0.557170 -0.294427 4 6 0 -0.215881 1.418266 0.533935 5 6 0 -1.178731 0.834210 -0.267522 6 6 0 -1.335267 -0.563576 -0.301927 7 1 0 -0.546506 -2.450814 0.334860 8 1 0 1.851142 -1.362559 0.613740 9 1 0 2.106858 1.110763 0.416640 10 1 0 0.062975 0.989385 1.492182 11 1 0 -1.701052 1.431770 -1.015759 12 1 0 -1.958787 -0.995023 -1.085680 13 1 0 -0.007206 2.478158 0.465820 14 1 0 1.360314 1.065009 -1.241326 15 1 0 1.231577 -1.428790 -1.094439 16 1 0 -0.204314 -1.084558 1.470265 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4014148 3.8394948 2.4483365 Standard basis: VSTO-6G (5D, 7F) 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 143.9193596734 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975834 -0.006182 0.002728 0.218407 Ang= -25.24 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) = 0.113266547913 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 1.0054 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 -0.000518119 -0.000832136 -0.001441604 2 6 -0.001438644 0.006728972 0.000514292 3 6 -0.000259946 -0.007041157 0.001077431 4 6 -0.001058996 -0.000182461 -0.000189122 5 6 0.000783816 0.003975985 -0.000678632 6 6 0.002709350 -0.003241342 0.000714192 7 1 0.000483058 -0.000094528 0.000308810 8 1 0.000348149 0.000119602 -0.000706163 9 1 -0.000622268 -0.000192114 0.000189837 10 1 0.000064986 0.000095242 -0.000129730 11 1 -0.000163512 0.000054821 0.000665820 12 1 -0.000147703 -0.000159559 0.000592599 13 1 0.000658147 -0.000215339 -0.000587788 14 1 0.000194147 -0.000419382 0.000437653 15 1 -0.000940809 0.000555020 -0.000230681 16 1 -0.000091655 0.000848375 -0.000536913 ------------------------------------------------------------------- Cartesian Forces: Max 0.007041157 RMS 0.001730342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007156743 RMS 0.000980872 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07775 -0.00168 0.00533 0.00817 0.01295 Eigenvalues --- 0.01648 0.01890 0.01999 0.02540 0.02648 Eigenvalues --- 0.02863 0.03025 0.03113 0.03539 0.04028 Eigenvalues --- 0.04837 0.04956 0.05105 0.05415 0.07132 Eigenvalues --- 0.07192 0.08152 0.09475 0.09744 0.10049 Eigenvalues --- 0.10977 0.12884 0.13030 0.27028 0.27231 Eigenvalues --- 0.27253 0.27619 0.28444 0.28666 0.29177 Eigenvalues --- 0.29512 0.29934 0.30564 0.50229 0.87085 Eigenvalues --- 0.91222 1.40782 Eigenvectors required to have negative eigenvalues: R8 R1 D37 D23 D21 1 0.66632 0.58188 0.16061 -0.15850 0.14503 D15 D36 D14 A20 D17 1 -0.14341 0.13279 -0.11902 -0.09914 -0.08962 RFO step: Lambda0=1.838034898D-05 Lambda=-2.49597898D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08863811 RMS(Int)= 0.00432462 Iteration 2 RMS(Cart)= 0.00523211 RMS(Int)= 0.00130728 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00130727 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00130727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05727 -0.00158 0.00000 -0.08173 -0.08192 3.97535 R2 2.60858 -0.00192 0.00000 -0.00186 -0.00204 2.60654 R3 2.04461 0.00010 0.00000 -0.00210 -0.00210 2.04251 R4 2.04884 -0.00024 0.00000 0.00413 0.00413 2.05297 R5 2.62429 -0.00716 0.00000 -0.00840 -0.00935 2.61494 R6 2.04591 -0.00045 0.00000 -0.00270 -0.00270 2.04321 R7 2.04303 -0.00004 0.00000 0.00687 0.00687 2.04989 R8 3.95951 -0.00098 0.00000 0.04035 0.03992 3.99943 R9 2.04748 -0.00030 0.00000 -0.00321 -0.00321 2.04426 R10 2.04889 -0.00060 0.00000 -0.00147 -0.00147 2.04741 R11 2.61202 -0.00138 0.00000 -0.01033 -0.00919 2.60283 R12 2.05271 -0.00013 0.00000 0.00007 0.00007 2.05278 R13 2.04541 -0.00010 0.00000 -0.00304 -0.00304 2.04237 R14 2.65874 0.00316 0.00000 0.02199 0.02289 2.68163 R15 2.06124 -0.00035 0.00000 -0.00758 -0.00758 2.05366 R16 2.06075 -0.00027 0.00000 0.00010 0.00010 2.06085 A1 1.75318 -0.00110 0.00000 -0.00838 -0.00997 1.74321 A2 1.78205 0.00054 0.00000 -0.00259 -0.00140 1.78065 A3 1.50896 -0.00010 0.00000 -0.00156 -0.00196 1.50700 A4 2.10200 0.00039 0.00000 0.02715 0.02814 2.13014 A5 2.13877 -0.00024 0.00000 -0.03768 -0.03850 2.10026 A6 1.97689 0.00011 0.00000 0.01374 0.01374 1.99063 A7 1.91846 0.00113 0.00000 -0.00357 -0.00926 1.90920 A8 1.56799 -0.00028 0.00000 0.00185 0.00341 1.57140 A9 1.54537 -0.00062 0.00000 0.01577 0.01893 1.56430 A10 2.10424 -0.00025 0.00000 0.01849 0.01961 2.12385 A11 2.11773 -0.00010 0.00000 -0.02946 -0.02985 2.08788 A12 1.99577 0.00025 0.00000 0.00628 0.00601 2.00178 A13 1.90455 0.00126 0.00000 0.04555 0.03953 1.94407 A14 2.10674 -0.00010 0.00000 0.00469 0.00420 2.11094 A15 2.10276 -0.00012 0.00000 0.00990 0.01120 2.11397 A16 1.55743 -0.00057 0.00000 0.00360 0.00651 1.56394 A17 1.61372 -0.00062 0.00000 -0.08668 -0.08479 1.52893 A18 1.99116 0.00017 0.00000 -0.00069 -0.00163 1.98953 A19 1.74096 -0.00090 0.00000 0.00694 0.00369 1.74465 A20 1.54641 -0.00012 0.00000 -0.03790 -0.03739 1.50902 A21 1.79177 0.00028 0.00000 -0.00403 -0.00215 1.78962 A22 2.12175 0.00021 0.00000 -0.00413 -0.00401 2.11774 A23 2.10782 0.00012 0.00000 0.00768 0.00785 2.11566 A24 1.97430 0.00000 0.00000 0.01003 0.00955 1.98386 A25 2.10770 -0.00079 0.00000 -0.00404 -0.00439 2.10332 A26 2.09421 0.00028 0.00000 0.00843 0.00846 2.10267 A27 2.06487 0.00049 0.00000 -0.00060 -0.00063 2.06424 A28 2.10555 0.00055 0.00000 0.03095 0.02918 2.13473 A29 2.09702 -0.00054 0.00000 -0.01345 -0.01256 2.08446 A30 2.06492 -0.00001 0.00000 -0.01523 -0.01452 2.05040 D1 0.80290 0.00015 0.00000 0.12376 0.12240 0.92530 D2 2.94395 0.00002 0.00000 0.14385 0.14301 3.08695 D3 -1.34324 0.00029 0.00000 0.14985 0.14880 -1.19445 D4 2.97580 0.00035 0.00000 0.14909 0.14861 3.12441 D5 -1.16634 0.00022 0.00000 0.16919 0.16922 -0.99711 D6 0.82966 0.00049 0.00000 0.17518 0.17501 1.00467 D7 -1.33433 0.00045 0.00000 0.16276 0.16223 -1.17210 D8 0.80672 0.00032 0.00000 0.18285 0.18284 0.98956 D9 2.80271 0.00059 0.00000 0.18885 0.18863 2.99134 D10 -1.02134 0.00058 0.00000 -0.00012 0.00114 -1.02020 D11 1.92759 0.00054 0.00000 0.01200 0.01281 1.94041 D12 -2.95576 0.00051 0.00000 -0.00249 -0.00189 -2.95765 D13 -0.00683 0.00047 0.00000 0.00962 0.00979 0.00296 D14 0.59261 -0.00030 0.00000 -0.01542 -0.01508 0.57753 D15 -2.74164 -0.00033 0.00000 -0.00330 -0.00341 -2.74504 D16 0.12264 -0.00014 0.00000 -0.17378 -0.17555 -0.05291 D17 1.88406 -0.00006 0.00000 -0.13647 -0.13795 1.74611 D18 -1.70783 -0.00017 0.00000 -0.10077 -0.10087 -1.80870 D19 -1.66028 -0.00044 0.00000 -0.18288 -0.18319 -1.84347 D20 0.10114 -0.00036 0.00000 -0.14557 -0.14559 -0.04445 D21 2.79243 -0.00047 0.00000 -0.10988 -0.10851 2.68392 D22 1.88357 -0.00020 0.00000 -0.17057 -0.17226 1.71131 D23 -2.63820 -0.00012 0.00000 -0.13326 -0.13466 -2.77285 D24 0.05310 -0.00023 0.00000 -0.09756 -0.09758 -0.04448 D25 -1.01330 -0.00014 0.00000 0.16041 0.16043 -0.85288 D26 1.11272 -0.00002 0.00000 0.14966 0.14993 1.26265 D27 3.09184 -0.00002 0.00000 0.15080 0.15122 -3.04013 D28 3.13353 -0.00006 0.00000 0.14460 0.14407 -3.00559 D29 -1.02363 0.00006 0.00000 0.13385 0.13358 -0.89006 D30 0.95548 0.00006 0.00000 0.13499 0.13486 1.09035 D31 1.14254 -0.00020 0.00000 0.14554 0.14481 1.28735 D32 -3.01462 -0.00008 0.00000 0.13479 0.13431 -2.88030 D33 -1.03550 -0.00008 0.00000 0.13593 0.13560 -0.89990 D34 1.06113 -0.00073 0.00000 -0.03714 -0.03855 1.02259 D35 -1.88359 -0.00061 0.00000 -0.05956 -0.06014 -1.94373 D36 -0.58627 -0.00006 0.00000 0.00465 0.00450 -0.58177 D37 2.75219 0.00006 0.00000 -0.01777 -0.01710 2.73510 D38 3.00140 -0.00097 0.00000 -0.03404 -0.03529 2.96612 D39 0.05668 -0.00085 0.00000 -0.05646 -0.05688 -0.00020 D40 0.02246 -0.00014 0.00000 -0.05085 -0.05031 -0.02785 D41 -2.92995 -0.00005 0.00000 -0.06282 -0.06185 -2.99180 D42 2.97042 -0.00028 0.00000 -0.02778 -0.02816 2.94226 D43 0.01801 -0.00019 0.00000 -0.03975 -0.03971 -0.02170 Item Value Threshold Converged? Maximum Force 0.007157 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.302897 0.001800 NO RMS Displacement 0.088248 0.001200 NO Predicted change in Energy=-1.749188D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383518 -1.411184 0.505962 2 6 0 1.452145 -0.717515 -0.252043 3 6 0 1.463689 0.666071 -0.232840 4 6 0 -0.384850 1.444004 0.443114 5 6 0 -1.251033 0.718007 -0.344138 6 6 0 -1.253687 -0.700159 -0.293903 7 1 0 -0.271763 -2.482859 0.420760 8 1 0 1.979663 -1.300243 0.490376 9 1 0 1.970900 1.207302 0.554592 10 1 0 -0.093037 1.097181 1.430317 11 1 0 -1.825597 1.206439 -1.126657 12 1 0 -1.853049 -1.228847 -1.035905 13 1 0 -0.257398 2.507897 0.301826 14 1 0 1.321274 1.239916 -1.140735 15 1 0 1.256889 -1.239282 -1.182813 16 1 0 -0.062162 -1.007059 1.461812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.103665 0.000000 3 C 2.876281 1.383768 0.000000 4 C 2.855880 2.920609 2.116409 0.000000 5 C 2.451266 3.062087 2.717499 1.377357 0.000000 6 C 1.379324 2.706211 3.042112 2.428067 1.419058 7 H 1.080849 2.557530 3.654414 3.928555 3.433596 8 H 2.365835 1.081219 2.157699 3.622713 3.899634 9 H 3.521664 2.150509 1.081777 2.370235 3.380530 10 H 2.688997 2.917369 2.318478 1.086284 2.152538 11 H 3.405434 3.900018 3.451132 2.143915 1.086750 12 H 2.137784 3.435142 3.903380 3.389283 2.152023 13 H 3.926419 3.692234 2.576883 1.080774 2.146692 14 H 3.556157 2.153703 1.083445 2.336897 2.742940 15 H 2.360603 1.084757 2.139063 3.541041 3.289990 16 H 1.086387 2.305268 2.828326 2.673871 2.765994 6 7 8 9 10 6 C 0.000000 7 H 2.157067 0.000000 8 H 3.380791 2.544080 0.000000 9 H 3.841395 4.320270 2.508382 0.000000 10 H 2.747813 3.723953 3.305634 2.244740 0.000000 11 H 2.157701 4.291831 4.835107 4.152107 3.090602 12 H 1.090555 2.488952 4.126053 4.804902 3.819724 13 H 3.411613 4.992193 4.420624 2.592441 1.814008 14 H 3.333382 4.339940 3.089726 1.815823 2.937849 15 H 2.717316 2.540611 1.823645 3.084503 3.756302 16 H 2.143935 1.818160 2.280064 3.140029 2.104702 11 12 13 14 15 11 H 0.000000 12 H 2.437130 0.000000 13 H 2.488696 4.277719 0.000000 14 H 3.147081 4.022698 2.486154 0.000000 15 H 3.935280 3.113423 4.305644 2.480391 0.000000 16 H 3.835290 3.081404 3.706561 3.706216 2.964433 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 -0.141047 -1.460850 0.510043 2 6 0 1.542374 -0.471978 -0.273305 3 6 0 1.332358 0.895150 -0.232475 4 6 0 -0.601535 1.357605 0.492358 5 6 0 -1.357364 0.511718 -0.288865 6 6 0 -1.131490 -0.888971 -0.261003 7 1 0 0.139169 -2.499517 0.405709 8 1 0 2.172839 -0.971564 0.449164 9 1 0 1.763576 1.501019 0.553156 10 1 0 -0.236058 1.049944 1.467952 11 1 0 -2.020026 0.911180 -1.051974 12 1 0 -1.654646 -1.497827 -0.999185 13 1 0 -0.649475 2.429824 0.365390 14 1 0 1.079669 1.449880 -1.128174 15 1 0 1.412696 -1.006751 -1.208131 16 1 0 0.132486 -1.022238 1.465572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3646098 3.8934813 2.4426857 Standard basis: VSTO-6G (5D, 7F) 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 144.0175149710 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991872 0.003654 -0.002966 -0.127154 Ang= 14.62 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) = 0.113409175561 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 1.0054 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 -0.000309123 0.006489110 0.001897379 2 6 -0.001520382 0.004369539 -0.003066682 3 6 0.002263496 -0.001613113 -0.000303846 4 6 -0.000760662 -0.001688809 0.002054088 5 6 0.000988614 -0.008202755 0.002648279 6 6 -0.002804772 0.002355198 -0.003339701 7 1 -0.001146080 0.000312764 -0.000199264 8 1 -0.000005841 0.000452402 0.000391402 9 1 0.000968367 -0.000180283 0.000223703 10 1 0.000026692 0.000505018 0.000160495 11 1 -0.000505628 0.000181996 -0.000897486 12 1 0.000064199 0.000106615 -0.000544798 13 1 0.000127082 0.000382439 0.000052772 14 1 0.000775393 -0.000992675 -0.000587359 15 1 0.001776224 -0.000825129 0.000081300 16 1 0.000062421 -0.001652316 0.001429720 ------------------------------------------------------------------- Cartesian Forces: Max 0.008202755 RMS 0.002077453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007605010 RMS 0.001334557 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07985 0.00073 0.00552 0.00761 0.01221 Eigenvalues --- 0.01656 0.01895 0.02011 0.02640 0.02653 Eigenvalues --- 0.02839 0.03076 0.03193 0.03663 0.04188 Eigenvalues --- 0.04831 0.04948 0.05129 0.05375 0.07108 Eigenvalues --- 0.07183 0.08183 0.09454 0.09778 0.10150 Eigenvalues --- 0.11251 0.12912 0.13106 0.27052 0.27234 Eigenvalues --- 0.27256 0.27623 0.28437 0.28666 0.29176 Eigenvalues --- 0.29511 0.29944 0.30567 0.50150 0.87257 Eigenvalues --- 0.91241 1.40812 Eigenvectors required to have negative eigenvalues: R8 R1 D23 D37 D21 1 -0.67348 -0.56766 0.16943 -0.15743 -0.14278 D15 D36 D14 A20 D17 1 0.13703 -0.13244 0.11868 0.09790 0.09665 RFO step: Lambda0=3.600451394D-05 Lambda=-1.40880279D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02414558 RMS(Int)= 0.00064941 Iteration 2 RMS(Cart)= 0.00070920 RMS(Int)= 0.00031886 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00031886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97535 0.00241 0.00000 -0.01201 -0.01180 3.96355 R2 2.60654 -0.00100 0.00000 -0.00463 -0.00473 2.60181 R3 2.04251 -0.00041 0.00000 0.00512 0.00512 2.04763 R4 2.05297 0.00066 0.00000 -0.00081 -0.00081 2.05216 R5 2.61494 -0.00403 0.00000 0.00142 0.00175 2.61670 R6 2.04321 0.00002 0.00000 0.00641 0.00641 2.04962 R7 2.04989 0.00001 0.00000 -0.00100 -0.00100 2.04889 R8 3.99943 0.00191 0.00000 0.00964 0.00966 4.00909 R9 2.04426 0.00053 0.00000 0.00310 0.00310 2.04736 R10 2.04741 -0.00014 0.00000 -0.00084 -0.00084 2.04657 R11 2.60283 0.00129 0.00000 0.00255 0.00232 2.60515 R12 2.05278 -0.00001 0.00000 -0.00373 -0.00373 2.04905 R13 2.04237 0.00038 0.00000 0.00535 0.00535 2.04772 R14 2.68163 -0.00761 0.00000 -0.01896 -0.01929 2.66234 R15 2.05366 0.00100 0.00000 0.00807 0.00807 2.06173 R16 2.06085 0.00028 0.00000 -0.00308 -0.00308 2.05777 A1 1.74321 0.00184 0.00000 0.00161 0.00015 1.74336 A2 1.78065 -0.00050 0.00000 -0.00695 -0.00661 1.77404 A3 1.50700 0.00030 0.00000 0.03894 0.03862 1.54563 A4 2.13014 -0.00183 0.00000 -0.02829 -0.02836 2.10178 A5 2.10026 0.00162 0.00000 0.04015 0.04006 2.14033 A6 1.99063 -0.00033 0.00000 -0.02181 -0.02184 1.96878 A7 1.90920 0.00012 0.00000 -0.00232 -0.00266 1.90654 A8 1.57140 0.00023 0.00000 -0.00913 -0.00907 1.56233 A9 1.56430 0.00020 0.00000 0.03347 0.03282 1.59712 A10 2.12385 -0.00105 0.00000 -0.02256 -0.02282 2.10103 A11 2.08788 0.00103 0.00000 0.02696 0.02694 2.11481 A12 2.00178 -0.00020 0.00000 -0.01338 -0.01335 1.98843 A13 1.94407 -0.00274 0.00000 -0.02870 -0.02894 1.91513 A14 2.11094 0.00011 0.00000 -0.01486 -0.01488 2.09606 A15 2.11397 -0.00058 0.00000 0.00301 0.00334 2.11731 A16 1.56394 0.00099 0.00000 0.01699 0.01658 1.58052 A17 1.52893 0.00235 0.00000 0.03261 0.03296 1.56189 A18 1.98953 0.00037 0.00000 0.00553 0.00506 1.99459 A19 1.74465 0.00130 0.00000 0.01742 0.01723 1.76189 A20 1.50902 0.00029 0.00000 0.01422 0.01330 1.52232 A21 1.78962 -0.00120 0.00000 -0.02440 -0.02399 1.76563 A22 2.11774 0.00024 0.00000 0.02586 0.02563 2.14338 A23 2.11566 -0.00023 0.00000 -0.01872 -0.01870 2.09697 A24 1.98386 -0.00018 0.00000 -0.00880 -0.00863 1.97522 A25 2.10332 0.00118 0.00000 0.00639 0.00591 2.10922 A26 2.10267 -0.00041 0.00000 -0.00888 -0.00858 2.09409 A27 2.06424 -0.00074 0.00000 0.00095 0.00105 2.06529 A28 2.13473 -0.00339 0.00000 -0.04753 -0.04795 2.08678 A29 2.08446 0.00199 0.00000 0.02252 0.02251 2.10697 A30 2.05040 0.00143 0.00000 0.02966 0.02971 2.08011 D1 0.92530 0.00202 0.00000 0.06094 0.06143 0.98672 D2 3.08695 0.00100 0.00000 0.03201 0.03236 3.11932 D3 -1.19445 0.00080 0.00000 0.01862 0.01893 -1.17552 D4 3.12441 0.00056 0.00000 0.02823 0.02839 -3.13039 D5 -0.99711 -0.00045 0.00000 -0.00070 -0.00068 -0.99779 D6 1.00467 -0.00066 0.00000 -0.01409 -0.01411 0.99056 D7 -1.17210 0.00027 0.00000 0.01373 0.01384 -1.15826 D8 0.98956 -0.00074 0.00000 -0.01520 -0.01523 0.97433 D9 2.99134 -0.00095 0.00000 -0.02859 -0.02866 2.96268 D10 -1.02020 -0.00099 0.00000 -0.06451 -0.06427 -1.08448 D11 1.94041 -0.00071 0.00000 -0.03060 -0.03082 1.90959 D12 -2.95765 -0.00094 0.00000 -0.04489 -0.04450 -3.00215 D13 0.00296 -0.00066 0.00000 -0.01098 -0.01104 -0.00808 D14 0.57753 0.00076 0.00000 -0.01020 -0.00985 0.56768 D15 -2.74504 0.00104 0.00000 0.02370 0.02361 -2.72144 D16 -0.05291 0.00053 0.00000 -0.01676 -0.01641 -0.06931 D17 1.74611 -0.00008 0.00000 -0.02324 -0.02304 1.72307 D18 -1.80870 -0.00029 0.00000 -0.04015 -0.04000 -1.84870 D19 -1.84347 0.00067 0.00000 0.00778 0.00795 -1.83552 D20 -0.04445 0.00006 0.00000 0.00131 0.00132 -0.04313 D21 2.68392 -0.00015 0.00000 -0.01560 -0.01564 2.66828 D22 1.71131 0.00134 0.00000 0.03600 0.03631 1.74763 D23 -2.77285 0.00073 0.00000 0.02952 0.02968 -2.74317 D24 -0.04448 0.00052 0.00000 0.01261 0.01272 -0.03176 D25 -0.85288 -0.00014 0.00000 0.00674 0.00660 -0.84627 D26 1.26265 0.00020 0.00000 0.03599 0.03601 1.29866 D27 -3.04013 0.00005 0.00000 0.02933 0.02919 -3.01094 D28 -3.00559 -0.00003 0.00000 0.02240 0.02256 -2.98303 D29 -0.89006 0.00031 0.00000 0.05165 0.05197 -0.83809 D30 1.09035 0.00015 0.00000 0.04499 0.04514 1.13549 D31 1.28735 -0.00030 0.00000 0.01855 0.01827 1.30562 D32 -2.88030 0.00004 0.00000 0.04780 0.04768 -2.83263 D33 -0.89990 -0.00011 0.00000 0.04114 0.04085 -0.85905 D34 1.02259 0.00120 0.00000 -0.01514 -0.01580 1.00679 D35 -1.94373 0.00106 0.00000 -0.00491 -0.00541 -1.94914 D36 -0.58177 0.00001 0.00000 -0.04780 -0.04827 -0.63004 D37 2.73510 -0.00013 0.00000 -0.03758 -0.03788 2.69722 D38 2.96612 0.00054 0.00000 -0.04093 -0.04120 2.92492 D39 -0.00020 0.00041 0.00000 -0.03071 -0.03081 -0.03101 D40 -0.02785 0.00059 0.00000 0.05891 0.05844 0.03059 D41 -2.99180 0.00025 0.00000 0.02614 0.02605 -2.96575 D42 2.94226 0.00076 0.00000 0.04792 0.04726 2.98952 D43 -0.02170 0.00042 0.00000 0.01515 0.01486 -0.00683 Item Value Threshold Converged? Maximum Force 0.007605 0.000450 NO RMS Force 0.001335 0.000300 NO Maximum Displacement 0.076675 0.001800 NO RMS Displacement 0.024297 0.001200 NO Predicted change in Energy=-7.315893D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386885 -1.376528 0.512623 2 6 0 1.441525 -0.711698 -0.271021 3 6 0 1.474584 0.672273 -0.240821 4 6 0 -0.386814 1.418158 0.451780 5 6 0 -1.264629 0.699808 -0.331744 6 6 0 -1.257400 -0.708969 -0.319360 7 1 0 -0.276773 -2.452187 0.442350 8 1 0 1.964410 -1.289465 0.483407 9 1 0 1.990882 1.185996 0.561252 10 1 0 -0.086586 1.097447 1.443112 11 1 0 -1.854177 1.207877 -1.096353 12 1 0 -1.840826 -1.249464 -1.063161 13 1 0 -0.259374 2.482168 0.291025 14 1 0 1.361848 1.257832 -1.144867 15 1 0 1.272509 -1.248909 -1.197513 16 1 0 -0.083827 -0.984673 1.479013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.097421 0.000000 3 C 2.868855 1.384696 0.000000 4 C 2.795348 2.898543 2.121519 0.000000 5 C 2.407190 3.052754 2.740860 1.378585 0.000000 6 C 1.376819 2.699360 3.062309 2.424303 1.408850 7 H 1.083561 2.547694 3.646398 3.871920 3.392662 8 H 2.353087 1.084612 2.147755 3.586151 3.879223 9 H 3.496092 2.143762 1.083418 2.391510 3.410597 10 H 2.660177 2.923420 2.335306 1.084311 2.167029 11 H 3.379482 3.902255 3.478427 2.143383 1.091021 12 H 2.147833 3.419138 3.919344 3.394909 2.160240 13 H 3.867157 3.661931 2.562263 1.083606 2.138968 14 H 3.570040 2.156155 1.082999 2.373353 2.805520 15 H 2.386302 1.084227 2.155698 3.547783 3.314230 16 H 1.085958 2.337484 2.851656 2.630704 2.740550 6 7 8 9 10 6 C 0.000000 7 H 2.140243 0.000000 8 H 3.370679 2.525175 0.000000 9 H 3.862344 4.288678 2.476825 0.000000 10 H 2.782131 3.692912 3.290132 2.258626 0.000000 11 H 2.152709 4.272221 4.828453 4.187196 3.096038 12 H 1.088926 2.481807 4.107711 4.822050 3.855743 13 H 3.398821 4.936706 4.382630 2.610888 1.809589 14 H 3.377903 4.355292 3.082706 1.819804 2.970070 15 H 2.731873 2.556814 1.818203 3.088377 3.784894 16 H 2.165048 1.807069 2.297696 3.139825 2.082432 11 12 13 14 15 11 H 0.000000 12 H 2.457601 0.000000 13 H 2.468204 4.273159 0.000000 14 H 3.216779 4.068209 2.487800 0.000000 15 H 3.977712 3.116232 4.299226 2.508884 0.000000 16 H 3.817581 3.101582 3.668940 3.742132 3.012185 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 -0.322206 -1.394068 0.528244 2 6 0 1.466461 -0.651260 -0.276792 3 6 0 1.445331 0.732656 -0.235421 4 6 0 -0.433347 1.398821 0.490964 5 6 0 -1.293898 0.652447 -0.285486 6 6 0 -1.230892 -0.754994 -0.285085 7 1 0 -0.170807 -2.463941 0.447282 8 1 0 2.023108 -1.213768 0.464904 9 1 0 1.953043 1.260113 0.563210 10 1 0 -0.105715 1.082489 1.474996 11 1 0 -1.914551 1.142755 -1.036961 12 1 0 -1.803733 -1.312316 -1.024683 13 1 0 -0.350447 2.468269 0.337310 14 1 0 1.295893 1.320359 -1.132729 15 1 0 1.304762 -1.187464 -1.205171 16 1 0 -0.020245 -0.998108 1.493303 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4354266 3.8557118 2.4627889 Standard basis: VSTO-6G (5D, 7F) 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 144.1099696876 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998193 0.002617 0.001836 0.060008 Ang= 6.89 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) = 0.113222492350 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 1.0054 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 0.005913558 -0.006881678 0.000953671 2 6 -0.001454474 -0.000130108 0.001598909 3 6 -0.001909902 -0.000460571 0.000606534 4 6 0.004137517 0.003620606 -0.000011446 5 6 -0.001793808 -0.000881179 -0.004106835 6 6 -0.004587768 0.004097467 0.001501158 7 1 0.000278773 -0.000140178 0.000207094 8 1 -0.000214076 0.000055161 -0.000404847 9 1 -0.000155009 0.000546905 -0.000501724 10 1 -0.000203427 -0.001108717 -0.000396546 11 1 0.000659717 -0.000143305 -0.000082524 12 1 0.000596144 0.000409634 -0.000317811 13 1 -0.000472852 0.000132354 0.001088139 14 1 -0.000412162 -0.000816977 0.000111254 15 1 0.000250803 0.001046696 0.000179435 16 1 -0.000633035 0.000653889 -0.000424462 ------------------------------------------------------------------- Cartesian Forces: Max 0.006881678 RMS 0.001996084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005686451 RMS 0.000996561 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07884 -0.00184 0.00691 0.00781 0.01173 Eigenvalues --- 0.01639 0.01936 0.02045 0.02653 0.02722 Eigenvalues --- 0.02854 0.03097 0.03285 0.03834 0.04331 Eigenvalues --- 0.04853 0.04983 0.05166 0.05671 0.07092 Eigenvalues --- 0.07278 0.08253 0.09386 0.09848 0.10757 Eigenvalues --- 0.11377 0.12933 0.13142 0.27112 0.27244 Eigenvalues --- 0.27276 0.27625 0.28435 0.28666 0.29177 Eigenvalues --- 0.29512 0.29963 0.30570 0.50223 0.87010 Eigenvalues --- 0.91753 1.40881 Eigenvectors required to have negative eigenvalues: R8 R1 D37 D23 D36 1 0.65695 0.58036 0.17354 -0.16523 0.15189 D21 D15 D14 A20 D18 1 0.14913 -0.14336 -0.11094 -0.09717 0.08818 RFO step: Lambda0=6.170618428D-05 Lambda=-2.02817522D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07583997 RMS(Int)= 0.00309747 Iteration 2 RMS(Cart)= 0.00373497 RMS(Int)= 0.00104714 Iteration 3 RMS(Cart)= 0.00000407 RMS(Int)= 0.00104714 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96355 -0.00163 0.00000 0.06340 0.06337 4.02692 R2 2.60181 0.00569 0.00000 0.00265 0.00294 2.60476 R3 2.04763 0.00015 0.00000 -0.00287 -0.00287 2.04476 R4 2.05216 -0.00032 0.00000 -0.00088 -0.00088 2.05128 R5 2.61670 -0.00021 0.00000 0.00119 0.00062 2.61731 R6 2.04962 -0.00041 0.00000 -0.00616 -0.00616 2.04346 R7 2.04889 -0.00071 0.00000 -0.00112 -0.00112 2.04777 R8 4.00909 -0.00187 0.00000 -0.06896 -0.06931 3.93978 R9 2.04736 -0.00019 0.00000 0.00013 0.00013 2.04750 R10 2.04657 -0.00049 0.00000 0.00460 0.00460 2.05117 R11 2.60515 0.00310 0.00000 0.00317 0.00344 2.60858 R12 2.04905 -0.00009 0.00000 0.00681 0.00681 2.05586 R13 2.04772 -0.00009 0.00000 -0.00185 -0.00185 2.04587 R14 2.66234 0.00108 0.00000 -0.00112 -0.00055 2.66179 R15 2.06173 -0.00037 0.00000 -0.00251 -0.00251 2.05922 R16 2.05777 -0.00031 0.00000 0.00146 0.00146 2.05923 A1 1.74336 -0.00181 0.00000 0.01918 0.01833 1.76169 A2 1.77404 0.00108 0.00000 -0.00650 -0.00550 1.76854 A3 1.54563 0.00031 0.00000 -0.04085 -0.04128 1.50435 A4 2.10178 0.00113 0.00000 0.00208 0.00247 2.10425 A5 2.14033 -0.00106 0.00000 0.00048 0.00021 2.14054 A6 1.96878 0.00011 0.00000 0.00766 0.00728 1.97606 A7 1.90654 0.00108 0.00000 0.00828 0.00357 1.91011 A8 1.56233 -0.00082 0.00000 0.02306 0.02423 1.58656 A9 1.59712 0.00019 0.00000 -0.06256 -0.06071 1.53641 A10 2.10103 0.00062 0.00000 0.01385 0.01420 2.11523 A11 2.11481 -0.00105 0.00000 -0.01362 -0.01428 2.10054 A12 1.98843 0.00024 0.00000 0.01356 0.01363 2.00205 A13 1.91513 0.00173 0.00000 -0.01601 -0.02047 1.89466 A14 2.09606 0.00018 0.00000 0.01673 0.01701 2.11307 A15 2.11731 -0.00037 0.00000 -0.02222 -0.02193 2.09538 A16 1.58052 -0.00058 0.00000 -0.00626 -0.00377 1.57675 A17 1.56189 -0.00099 0.00000 0.05066 0.05228 1.61417 A18 1.99459 0.00007 0.00000 -0.00577 -0.00622 1.98837 A19 1.76189 -0.00118 0.00000 -0.01815 -0.02148 1.74041 A20 1.52232 0.00005 0.00000 0.03206 0.03277 1.55509 A21 1.76563 0.00118 0.00000 0.01422 0.01609 1.78172 A22 2.14338 -0.00046 0.00000 -0.02449 -0.02445 2.11893 A23 2.09697 0.00037 0.00000 0.01933 0.01996 2.11693 A24 1.97522 0.00010 0.00000 -0.00616 -0.00681 1.96842 A25 2.10922 -0.00021 0.00000 -0.02152 -0.02279 2.08643 A26 2.09409 0.00003 0.00000 0.01352 0.01403 2.10812 A27 2.06529 0.00017 0.00000 0.01067 0.01119 2.07649 A28 2.08678 0.00189 0.00000 -0.00460 -0.00597 2.08081 A29 2.10697 -0.00075 0.00000 0.00008 0.00070 2.10767 A30 2.08011 -0.00128 0.00000 0.00118 0.00155 2.08165 D1 0.98672 -0.00137 0.00000 -0.12105 -0.12173 0.86500 D2 3.11932 -0.00081 0.00000 -0.09497 -0.09530 3.02402 D3 -1.17552 -0.00059 0.00000 -0.08098 -0.08187 -1.25738 D4 -3.13039 -0.00044 0.00000 -0.11405 -0.11423 3.03857 D5 -0.99779 0.00012 0.00000 -0.08797 -0.08780 -1.08560 D6 0.99056 0.00034 0.00000 -0.07397 -0.07437 0.91619 D7 -1.15826 -0.00020 0.00000 -0.11531 -0.11530 -1.27356 D8 0.97433 0.00036 0.00000 -0.08923 -0.08888 0.88546 D9 2.96268 0.00058 0.00000 -0.07524 -0.07544 2.88724 D10 -1.08448 0.00162 0.00000 0.06550 0.06702 -1.01745 D11 1.90959 0.00037 0.00000 0.03932 0.04042 1.95001 D12 -3.00215 0.00109 0.00000 0.05945 0.06006 -2.94209 D13 -0.00808 -0.00016 0.00000 0.03328 0.03346 0.02538 D14 0.56768 0.00057 0.00000 0.02881 0.02916 0.59684 D15 -2.72144 -0.00068 0.00000 0.00264 0.00255 -2.71888 D16 -0.06931 -0.00059 0.00000 0.14884 0.14791 0.07859 D17 1.72307 -0.00006 0.00000 0.13850 0.13747 1.86054 D18 -1.84870 -0.00035 0.00000 0.10663 0.10682 -1.74188 D19 -1.83552 -0.00057 0.00000 0.10792 0.10790 -1.72762 D20 -0.04313 -0.00004 0.00000 0.09758 0.09746 0.05433 D21 2.66828 -0.00033 0.00000 0.06571 0.06681 2.73509 D22 1.74763 -0.00012 0.00000 0.06795 0.06696 1.81458 D23 -2.74317 0.00040 0.00000 0.05760 0.05652 -2.68665 D24 -0.03176 0.00011 0.00000 0.02573 0.02587 -0.00589 D25 -0.84627 0.00027 0.00000 -0.16514 -0.16472 -1.01100 D26 1.29866 -0.00028 0.00000 -0.18498 -0.18491 1.11376 D27 -3.01094 -0.00013 0.00000 -0.18460 -0.18414 3.08810 D28 -2.98303 -0.00010 0.00000 -0.17683 -0.17682 3.12334 D29 -0.83809 -0.00064 0.00000 -0.19668 -0.19700 -1.03510 D30 1.13549 -0.00049 0.00000 -0.19629 -0.19624 0.93925 D31 1.30562 -0.00016 0.00000 -0.17143 -0.17136 1.13426 D32 -2.83263 -0.00071 0.00000 -0.19128 -0.19155 -3.02417 D33 -0.85905 -0.00056 0.00000 -0.19089 -0.19078 -1.04982 D34 1.00679 -0.00052 0.00000 0.10712 0.10587 1.11266 D35 -1.94914 -0.00042 0.00000 0.08911 0.08873 -1.86041 D36 -0.63004 0.00030 0.00000 0.08597 0.08591 -0.54414 D37 2.69722 0.00041 0.00000 0.06797 0.06877 2.76598 D38 2.92492 0.00026 0.00000 0.12015 0.11895 3.04387 D39 -0.03101 0.00037 0.00000 0.10215 0.10181 0.07080 D40 0.03059 -0.00082 0.00000 -0.06330 -0.06263 -0.03203 D41 -2.96575 0.00038 0.00000 -0.03745 -0.03637 -3.00212 D42 2.98952 -0.00093 0.00000 -0.04521 -0.04542 2.94410 D43 -0.00683 0.00026 0.00000 -0.01936 -0.01916 -0.02599 Item Value Threshold Converged? Maximum Force 0.005686 0.000450 NO RMS Force 0.000997 0.000300 NO Maximum Displacement 0.259821 0.001800 NO RMS Displacement 0.076222 0.001200 NO Predicted change in Energy=-1.170790D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416866 -1.383462 0.497749 2 6 0 1.466447 -0.689501 -0.218150 3 6 0 1.450496 0.693475 -0.291718 4 6 0 -0.359469 1.378307 0.483910 5 6 0 -1.236532 0.712232 -0.348327 6 6 0 -1.280085 -0.695504 -0.327775 7 1 0 -0.299451 -2.454748 0.400922 8 1 0 1.979478 -1.201805 0.584140 9 1 0 1.993710 1.297865 0.424926 10 1 0 -0.078231 0.971910 1.453089 11 1 0 -1.780428 1.245857 -1.127336 12 1 0 -1.874952 -1.221092 -1.074323 13 1 0 -0.237797 2.452647 0.428516 14 1 0 1.282443 1.185293 -1.244629 15 1 0 1.306290 -1.287056 -1.107835 16 1 0 -0.106585 -1.004752 1.466562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.130953 0.000000 3 C 2.902407 1.385023 0.000000 4 C 2.762400 2.846522 2.084842 0.000000 5 C 2.404086 3.047605 2.687690 1.380404 0.000000 6 C 1.378377 2.748726 3.063763 2.409784 1.408560 7 H 1.082042 2.572498 3.667884 3.834423 3.386629 8 H 2.404772 1.081354 2.153842 3.483920 3.856910 9 H 3.606340 2.154339 1.083488 2.355292 3.372736 10 H 2.564201 2.817686 2.336425 1.087916 2.157358 11 H 3.378391 3.887728 3.382641 2.152390 1.089695 12 H 2.150300 3.490067 3.916203 3.388459 2.161572 13 H 3.840910 3.632591 2.542392 1.082626 2.151744 14 H 3.538648 2.145312 1.085434 2.391856 2.715212 15 H 2.357214 1.083633 2.146939 3.523147 3.322642 16 H 1.085492 2.326386 2.898280 2.590082 2.742013 6 7 8 9 10 6 C 0.000000 7 H 2.141864 0.000000 8 H 3.422380 2.607097 0.000000 9 H 3.906125 4.397871 2.504775 0.000000 10 H 2.719596 3.591376 3.116773 2.335873 0.000000 11 H 2.158362 4.268881 4.801780 4.081218 3.103404 12 H 1.089699 2.486053 4.196130 4.853807 3.798063 13 H 3.401352 4.907860 4.277329 2.512600 1.807704 14 H 3.308258 4.296524 3.086825 1.818238 3.028968 15 H 2.765459 2.493643 1.822972 3.082810 3.684855 16 H 2.166191 1.809772 2.273579 3.286075 1.976912 11 12 13 14 15 11 H 0.000000 12 H 2.469329 0.000000 13 H 2.501345 4.293619 0.000000 14 H 3.065714 3.973517 2.591666 0.000000 15 H 3.992976 3.182103 4.327812 2.476245 0.000000 16 H 3.820380 3.103228 3.612252 3.751833 2.950158 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 -0.567944 -1.337893 0.498950 2 6 0 1.373132 -0.854502 -0.235568 3 6 0 1.519308 0.522044 -0.280781 4 6 0 -0.185423 1.397584 0.540123 5 6 0 -1.147297 0.857915 -0.289979 6 6 0 -1.356270 -0.535038 -0.297223 7 1 0 -0.579166 -2.413138 0.378377 8 1 0 1.834123 -1.441268 0.547069 9 1 0 2.140693 1.042298 0.438360 10 1 0 0.060410 0.939518 1.495792 11 1 0 -1.636070 1.468961 -1.048371 12 1 0 -2.020095 -0.970319 -1.043755 13 1 0 0.061269 2.451124 0.504410 14 1 0 1.396175 1.051245 -1.220436 15 1 0 1.130301 -1.409176 -1.134250 16 1 0 -0.200680 -1.019902 1.469668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4761258 3.8457619 2.4840743 Standard basis: VSTO-6G (5D, 7F) 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 144.2955555768 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996814 -0.006919 -0.000070 0.079455 Ang= -9.15 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) = 0.113449991538 A.U. after 16 cycles NFock= 15 Conv=0.17D-08 -V/T= 1.0054 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 0.004206627 -0.006180411 0.000470003 2 6 -0.003400756 0.000167178 -0.000848524 3 6 -0.001544250 -0.000302655 0.001039847 4 6 0.004084042 0.004602589 0.000018551 5 6 -0.003888552 -0.000164246 -0.000716326 6 6 -0.000035735 0.001696922 -0.001757805 7 1 -0.000435148 -0.000534064 0.000805006 8 1 -0.000045334 0.000037536 -0.000132386 9 1 -0.000231980 -0.000364164 0.000180512 10 1 -0.000349977 0.000584135 0.000124799 11 1 -0.000049592 -0.000062735 0.000967840 12 1 0.000914783 0.000441814 0.000080644 13 1 0.000279433 -0.000267002 -0.001032467 14 1 -0.000008769 0.000106873 0.000750567 15 1 0.001231076 -0.000154943 0.000158103 16 1 -0.000725869 0.000393173 -0.000108365 ------------------------------------------------------------------- Cartesian Forces: Max 0.006180411 RMS 0.001703865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004056943 RMS 0.001077478 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07867 0.00159 0.00618 0.01110 0.01164 Eigenvalues --- 0.01639 0.02024 0.02091 0.02648 0.02706 Eigenvalues --- 0.02851 0.03120 0.03377 0.03882 0.04299 Eigenvalues --- 0.04858 0.04961 0.05207 0.05868 0.07066 Eigenvalues --- 0.07310 0.08211 0.09382 0.09710 0.10942 Eigenvalues --- 0.11489 0.12925 0.13133 0.27140 0.27241 Eigenvalues --- 0.27299 0.27625 0.28430 0.28665 0.29178 Eigenvalues --- 0.29518 0.29963 0.30569 0.50415 0.86774 Eigenvalues --- 0.91777 1.40842 Eigenvectors required to have negative eigenvalues: R8 R1 D23 D37 D36 1 -0.64991 -0.58527 0.17793 -0.17570 -0.15600 D15 D21 D14 D22 A20 1 0.13869 -0.13700 0.11249 0.10248 0.10105 RFO step: Lambda0=6.216976824D-05 Lambda=-1.15974614D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03600143 RMS(Int)= 0.00065134 Iteration 2 RMS(Cart)= 0.00077824 RMS(Int)= 0.00030281 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00030281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02692 -0.00136 0.00000 -0.01266 -0.01275 4.01417 R2 2.60476 0.00406 0.00000 0.00164 0.00163 2.60639 R3 2.04476 0.00041 0.00000 -0.00026 -0.00026 2.04450 R4 2.05128 -0.00017 0.00000 -0.00017 -0.00017 2.05111 R5 2.61731 0.00084 0.00000 -0.00209 -0.00224 2.61508 R6 2.04346 -0.00014 0.00000 0.00223 0.00223 2.04569 R7 2.04777 -0.00023 0.00000 -0.00100 -0.00100 2.04677 R8 3.93978 -0.00179 0.00000 0.04157 0.04156 3.98134 R9 2.04750 -0.00020 0.00000 -0.00138 -0.00138 2.04611 R10 2.05117 -0.00061 0.00000 -0.00325 -0.00325 2.04792 R11 2.60858 0.00309 0.00000 0.00005 0.00022 2.60881 R12 2.05586 -0.00020 0.00000 -0.00360 -0.00360 2.05226 R13 2.04587 -0.00018 0.00000 -0.00161 -0.00161 2.04426 R14 2.66179 0.00317 0.00000 0.00513 0.00528 2.66707 R15 2.05922 -0.00070 0.00000 -0.00019 -0.00019 2.05904 R16 2.05923 -0.00077 0.00000 0.00025 0.00025 2.05949 A1 1.76169 -0.00281 0.00000 -0.01723 -0.01684 1.74485 A2 1.76854 0.00168 0.00000 0.01452 0.01458 1.78312 A3 1.50435 0.00115 0.00000 0.01434 0.01386 1.51821 A4 2.10425 0.00129 0.00000 0.00653 0.00672 2.11097 A5 2.14054 -0.00118 0.00000 -0.01427 -0.01447 2.12607 A6 1.97606 -0.00010 0.00000 0.00365 0.00352 1.97958 A7 1.91011 0.00130 0.00000 0.00803 0.00713 1.91724 A8 1.58656 -0.00072 0.00000 -0.01974 -0.01971 1.56685 A9 1.53641 0.00003 0.00000 0.02320 0.02366 1.56008 A10 2.11523 0.00022 0.00000 -0.00472 -0.00443 2.11080 A11 2.10054 -0.00035 0.00000 0.00778 0.00737 2.10791 A12 2.00205 -0.00014 0.00000 -0.00786 -0.00776 1.99429 A13 1.89466 0.00232 0.00000 0.02543 0.02473 1.91939 A14 2.11307 0.00033 0.00000 -0.00080 -0.00073 2.11234 A15 2.09538 -0.00059 0.00000 0.00576 0.00603 2.10141 A16 1.57675 -0.00110 0.00000 -0.01604 -0.01543 1.56132 A17 1.61417 -0.00104 0.00000 -0.03424 -0.03424 1.57993 A18 1.98837 0.00012 0.00000 0.00482 0.00429 1.99266 A19 1.74041 -0.00193 0.00000 0.00130 0.00020 1.74061 A20 1.55509 0.00019 0.00000 -0.02310 -0.02258 1.53251 A21 1.78172 0.00118 0.00000 0.00227 0.00260 1.78432 A22 2.11893 -0.00043 0.00000 0.00056 0.00053 2.11946 A23 2.11693 0.00068 0.00000 -0.00316 -0.00304 2.11389 A24 1.96842 0.00001 0.00000 0.01064 0.01051 1.97892 A25 2.08643 0.00057 0.00000 0.02139 0.02116 2.10759 A26 2.10812 -0.00052 0.00000 -0.01125 -0.01125 2.09687 A27 2.07649 -0.00019 0.00000 -0.01222 -0.01209 2.06440 A28 2.08081 0.00236 0.00000 0.02935 0.02896 2.10977 A29 2.10767 -0.00110 0.00000 -0.01178 -0.01151 2.09617 A30 2.08165 -0.00128 0.00000 -0.01803 -0.01790 2.06376 D1 0.86500 -0.00116 0.00000 0.02014 0.01980 0.88480 D2 3.02402 -0.00090 0.00000 0.00846 0.00819 3.03221 D3 -1.25738 -0.00102 0.00000 0.00123 0.00078 -1.25660 D4 3.03857 -0.00019 0.00000 0.02615 0.02606 3.06463 D5 -1.08560 0.00007 0.00000 0.01447 0.01446 -1.07114 D6 0.91619 -0.00005 0.00000 0.00724 0.00704 0.92323 D7 -1.27356 -0.00005 0.00000 0.03278 0.03279 -1.24078 D8 0.88546 0.00020 0.00000 0.02109 0.02119 0.90664 D9 2.88724 0.00008 0.00000 0.01387 0.01377 2.90101 D10 -1.01745 0.00063 0.00000 -0.01155 -0.01124 -1.02870 D11 1.95001 0.00040 0.00000 -0.01633 -0.01593 1.93408 D12 -2.94209 -0.00003 0.00000 -0.02019 -0.02024 -2.96232 D13 0.02538 -0.00026 0.00000 -0.02497 -0.02492 0.00046 D14 0.59684 -0.00007 0.00000 -0.00857 -0.00844 0.58840 D15 -2.71888 -0.00030 0.00000 -0.01335 -0.01312 -2.73201 D16 0.07859 -0.00028 0.00000 -0.05355 -0.05424 0.02436 D17 1.86054 0.00008 0.00000 -0.05662 -0.05703 1.80351 D18 -1.74188 -0.00027 0.00000 -0.03074 -0.03100 -1.77288 D19 -1.72762 -0.00039 0.00000 -0.03168 -0.03193 -1.75956 D20 0.05433 -0.00003 0.00000 -0.03475 -0.03473 0.01959 D21 2.73509 -0.00038 0.00000 -0.00886 -0.00870 2.72639 D22 1.81458 0.00044 0.00000 -0.01589 -0.01631 1.79827 D23 -2.68665 0.00081 0.00000 -0.01896 -0.01911 -2.70576 D24 -0.00589 0.00046 0.00000 0.00693 0.00692 0.00103 D25 -1.01100 0.00123 0.00000 0.08155 0.08153 -0.92946 D26 1.11376 0.00065 0.00000 0.07781 0.07792 1.19167 D27 3.08810 0.00079 0.00000 0.08366 0.08382 -3.11127 D28 3.12334 0.00079 0.00000 0.08315 0.08316 -3.07669 D29 -1.03510 0.00022 0.00000 0.07941 0.07955 -0.95555 D30 0.93925 0.00036 0.00000 0.08526 0.08545 1.02470 D31 1.13426 0.00076 0.00000 0.08001 0.07963 1.21390 D32 -3.02417 0.00019 0.00000 0.07627 0.07602 -2.94815 D33 -1.04982 0.00033 0.00000 0.08212 0.08192 -0.96791 D34 1.11266 -0.00192 0.00000 -0.06160 -0.06150 1.05116 D35 -1.86041 -0.00097 0.00000 -0.04615 -0.04585 -1.90626 D36 -0.54414 -0.00084 0.00000 -0.03498 -0.03484 -0.57897 D37 2.76598 0.00011 0.00000 -0.01953 -0.01919 2.74680 D38 3.04387 -0.00155 0.00000 -0.05916 -0.05939 2.98447 D39 0.07080 -0.00060 0.00000 -0.04371 -0.04374 0.02706 D40 -0.03203 0.00070 0.00000 0.02596 0.02653 -0.00551 D41 -3.00212 0.00091 0.00000 0.03013 0.03059 -2.97153 D42 2.94410 -0.00026 0.00000 0.01080 0.01116 2.95526 D43 -0.02599 -0.00005 0.00000 0.01498 0.01523 -0.01076 Item Value Threshold Converged? Maximum Force 0.004057 0.000450 NO RMS Force 0.001077 0.000300 NO Maximum Displacement 0.150626 0.001800 NO RMS Displacement 0.035906 0.001200 NO Predicted change in Energy=-6.048791D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403945 -1.405772 0.500138 2 6 0 1.459531 -0.701381 -0.237114 3 6 0 1.458733 0.682038 -0.271259 4 6 0 -0.370980 1.419107 0.468766 5 6 0 -1.247394 0.713270 -0.330941 6 6 0 -1.265110 -0.697846 -0.311981 7 1 0 -0.298641 -2.477775 0.398968 8 1 0 1.969922 -1.238345 0.552223 9 1 0 1.983204 1.259170 0.479879 10 1 0 -0.075487 1.051618 1.447059 11 1 0 -1.813474 1.226276 -1.107857 12 1 0 -1.852721 -1.216479 -1.069259 13 1 0 -0.249448 2.488213 0.357040 14 1 0 1.303616 1.207462 -1.206301 15 1 0 1.306676 -1.278128 -1.141060 16 1 0 -0.096017 -1.031761 1.471423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.124206 0.000000 3 C 2.902339 1.383840 0.000000 4 C 2.825246 2.888859 2.106836 0.000000 5 C 2.427435 3.055730 2.706965 1.380521 0.000000 6 C 1.379240 2.725672 3.053695 2.427040 1.411355 7 H 1.081903 2.579020 3.677225 3.898178 3.408177 8 H 2.380334 1.082535 2.151117 3.542434 3.865217 9 H 3.577821 2.152225 1.082756 2.359636 3.375233 10 H 2.653924 2.875018 2.333032 1.086011 2.156184 11 H 3.391180 3.897001 3.421027 2.145627 1.089596 12 H 2.144246 3.453810 3.899602 3.392255 2.153013 13 H 3.899675 3.667034 2.564158 1.081776 2.149333 14 H 3.557625 2.146466 1.083714 2.378006 2.741921 15 H 2.374036 1.083107 2.149866 3.561060 3.338448 16 H 1.085402 2.334091 2.896773 2.662270 2.760311 6 7 8 9 10 6 C 0.000000 7 H 2.146545 0.000000 8 H 3.391816 2.589605 0.000000 9 H 3.874079 4.379283 2.498598 0.000000 10 H 2.751372 3.688483 3.198181 2.284014 0.000000 11 H 2.153223 4.276124 4.810853 4.115428 3.094947 12 H 1.089834 2.482281 4.152383 4.821098 3.825530 13 H 3.410297 4.966408 4.341766 2.551542 1.811686 14 H 3.320897 4.327249 3.085181 1.818713 2.994417 15 H 2.763726 2.527425 1.818979 3.085938 3.746525 16 H 2.158427 1.811677 2.270619 3.248797 2.083623 11 12 13 14 15 11 H 0.000000 12 H 2.443376 0.000000 13 H 2.486882 4.281303 0.000000 14 H 3.118700 3.982051 2.548796 0.000000 15 H 4.001059 3.160814 4.341790 2.486448 0.000000 16 H 3.834198 3.094381 3.695349 3.760758 2.975451 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 -0.439822 -1.401780 0.503496 2 6 0 1.435072 -0.743394 -0.247206 3 6 0 1.476604 0.639763 -0.260039 4 6 0 -0.319953 1.420898 0.515181 5 6 0 -1.227802 0.755024 -0.283731 6 6 0 -1.288886 -0.655006 -0.286263 7 1 0 -0.368991 -2.474779 0.384464 8 1 0 1.938555 -1.308175 0.527009 9 1 0 2.028114 1.188585 0.492950 10 1 0 -0.023622 1.029107 1.483741 11 1 0 -1.787526 1.297375 -1.045166 12 1 0 -1.901771 -1.143328 -1.043662 13 1 0 -0.166854 2.487398 0.418340 14 1 0 1.325999 1.184402 -1.184767 15 1 0 1.253051 -1.300830 -1.157840 16 1 0 -0.108231 -1.052784 1.476301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3910369 3.8673503 2.4532543 Standard basis: VSTO-6G (5D, 7F) 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 144.0156090382 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999040 0.002862 0.000904 -0.043702 Ang= 5.02 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) = 0.112891124640 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0054 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 0.000144489 0.000299337 0.000306529 2 6 -0.000500668 0.002055365 0.000159802 3 6 0.000171742 -0.002198869 -0.000257674 4 6 -0.000468563 -0.000997656 -0.000041808 5 6 0.000116655 0.000166520 0.000290811 6 6 -0.000102468 0.000205080 -0.000292551 7 1 0.000002570 0.000060213 0.000096907 8 1 -0.000047103 0.000121571 -0.000089764 9 1 0.000075384 -0.000265475 0.000083919 10 1 0.000109186 0.000264441 0.000082598 11 1 -0.000178412 0.000070658 0.000151104 12 1 0.000217840 -0.000025280 -0.000193560 13 1 0.000094956 -0.000090725 -0.000275418 14 1 0.000094230 0.000053433 0.000091801 15 1 0.000145410 0.000238823 -0.000003360 16 1 0.000124751 0.000042562 -0.000109338 ------------------------------------------------------------------- Cartesian Forces: Max 0.002198869 RMS 0.000493557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002480268 RMS 0.000303788 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08040 0.00130 0.00706 0.01074 0.01195 Eigenvalues --- 0.01646 0.02040 0.02050 0.02652 0.02691 Eigenvalues --- 0.02866 0.03135 0.03405 0.03921 0.04339 Eigenvalues --- 0.04868 0.04938 0.05227 0.05925 0.07076 Eigenvalues --- 0.07287 0.08248 0.09397 0.09824 0.11059 Eigenvalues --- 0.11558 0.12924 0.13138 0.27153 0.27245 Eigenvalues --- 0.27307 0.27636 0.28428 0.28668 0.29179 Eigenvalues --- 0.29520 0.29967 0.30570 0.50499 0.87138 Eigenvalues --- 0.91784 1.40873 Eigenvectors required to have negative eigenvalues: R8 R1 D23 D37 D36 1 -0.65498 -0.57867 0.17835 -0.17557 -0.15495 D21 D15 D14 A20 D22 1 -0.14160 0.13640 0.11414 0.09910 0.09430 RFO step: Lambda0=7.488645188D-08 Lambda=-7.55795734D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01728289 RMS(Int)= 0.00015922 Iteration 2 RMS(Cart)= 0.00019017 RMS(Int)= 0.00005066 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01417 -0.00022 0.00000 -0.01942 -0.01942 3.99475 R2 2.60639 0.00002 0.00000 0.00121 0.00125 2.60764 R3 2.04450 -0.00007 0.00000 -0.00004 -0.00004 2.04446 R4 2.05111 -0.00005 0.00000 0.00024 0.00024 2.05136 R5 2.61508 -0.00248 0.00000 -0.00101 -0.00104 2.61404 R6 2.04569 -0.00015 0.00000 0.00059 0.00059 2.04628 R7 2.04677 -0.00014 0.00000 0.00060 0.00060 2.04738 R8 3.98134 0.00012 0.00000 0.01809 0.01808 3.99942 R9 2.04611 -0.00005 0.00000 0.00030 0.00030 2.04641 R10 2.04792 -0.00007 0.00000 -0.00122 -0.00122 2.04670 R11 2.60881 -0.00058 0.00000 -0.00196 -0.00198 2.60683 R12 2.05226 0.00001 0.00000 -0.00149 -0.00149 2.05078 R13 2.04426 -0.00005 0.00000 0.00079 0.00079 2.04505 R14 2.66707 -0.00052 0.00000 -0.00109 -0.00107 2.66601 R15 2.05904 0.00002 0.00000 -0.00006 -0.00006 2.05898 R16 2.05949 0.00003 0.00000 -0.00042 -0.00042 2.05907 A1 1.74485 0.00010 0.00000 0.00087 0.00076 1.74561 A2 1.78312 -0.00004 0.00000 -0.00129 -0.00121 1.78190 A3 1.51821 -0.00011 0.00000 0.00520 0.00521 1.52342 A4 2.11097 -0.00009 0.00000 0.00015 0.00014 2.11111 A5 2.12607 0.00012 0.00000 -0.00092 -0.00090 2.12517 A6 1.97958 -0.00001 0.00000 -0.00107 -0.00107 1.97851 A7 1.91724 0.00021 0.00000 0.00022 0.00002 1.91726 A8 1.56685 -0.00010 0.00000 -0.00524 -0.00512 1.56173 A9 1.56008 0.00004 0.00000 0.01456 0.01461 1.57469 A10 2.11080 -0.00012 0.00000 -0.00047 -0.00050 2.11030 A11 2.10791 -0.00002 0.00000 -0.00126 -0.00126 2.10665 A12 1.99429 0.00008 0.00000 -0.00206 -0.00206 1.99223 A13 1.91939 -0.00014 0.00000 -0.00304 -0.00326 1.91613 A14 2.11234 -0.00023 0.00000 -0.00619 -0.00617 2.10617 A15 2.10141 0.00016 0.00000 0.00685 0.00684 2.10825 A16 1.56132 0.00015 0.00000 0.00623 0.00629 1.56761 A17 1.57993 0.00005 0.00000 -0.00808 -0.00793 1.57200 A18 1.99266 0.00005 0.00000 0.00147 0.00148 1.99413 A19 1.74061 0.00030 0.00000 0.00773 0.00767 1.74827 A20 1.53251 -0.00016 0.00000 -0.00819 -0.00823 1.52428 A21 1.78432 -0.00017 0.00000 -0.00594 -0.00586 1.77846 A22 2.11946 0.00025 0.00000 0.01009 0.01009 2.12955 A23 2.11389 -0.00022 0.00000 -0.00616 -0.00613 2.10776 A24 1.97892 -0.00001 0.00000 -0.00128 -0.00132 1.97760 A25 2.10759 -0.00031 0.00000 -0.00268 -0.00270 2.10489 A26 2.09687 0.00010 0.00000 0.00024 0.00025 2.09712 A27 2.06440 0.00019 0.00000 0.00286 0.00286 2.06726 A28 2.10977 -0.00032 0.00000 -0.00310 -0.00308 2.10669 A29 2.09617 0.00013 0.00000 0.00018 0.00016 2.09632 A30 2.06376 0.00019 0.00000 0.00177 0.00174 2.06549 D1 0.88480 0.00020 0.00000 0.03187 0.03193 0.91673 D2 3.03221 0.00007 0.00000 0.02917 0.02921 3.06142 D3 -1.25660 0.00016 0.00000 0.02704 0.02705 -1.22955 D4 3.06463 0.00013 0.00000 0.03190 0.03193 3.09656 D5 -1.07114 0.00000 0.00000 0.02919 0.02921 -1.04193 D6 0.92323 0.00009 0.00000 0.02707 0.02706 0.95028 D7 -1.24078 0.00009 0.00000 0.03186 0.03189 -1.20888 D8 0.90664 -0.00003 0.00000 0.02916 0.02917 0.93581 D9 2.90101 0.00005 0.00000 0.02703 0.02702 2.92803 D10 -1.02870 -0.00003 0.00000 -0.01215 -0.01208 -1.04078 D11 1.93408 -0.00007 0.00000 -0.01955 -0.01952 1.91456 D12 -2.96232 -0.00001 0.00000 -0.01123 -0.01117 -2.97350 D13 0.00046 -0.00005 0.00000 -0.01863 -0.01861 -0.01816 D14 0.58840 -0.00007 0.00000 -0.00558 -0.00556 0.58283 D15 -2.73201 -0.00011 0.00000 -0.01298 -0.01300 -2.74501 D16 0.02436 -0.00005 0.00000 -0.03432 -0.03426 -0.00990 D17 1.80351 -0.00007 0.00000 -0.03160 -0.03160 1.77191 D18 -1.77288 -0.00010 0.00000 -0.02549 -0.02542 -1.79830 D19 -1.75956 -0.00001 0.00000 -0.02759 -0.02753 -1.78709 D20 0.01959 -0.00003 0.00000 -0.02487 -0.02487 -0.00527 D21 2.72639 -0.00006 0.00000 -0.01876 -0.01869 2.70770 D22 1.79827 0.00014 0.00000 -0.01639 -0.01639 1.78188 D23 -2.70576 0.00012 0.00000 -0.01367 -0.01373 -2.71949 D24 0.00103 0.00009 0.00000 -0.00756 -0.00755 -0.00652 D25 -0.92946 -0.00027 0.00000 0.02837 0.02838 -0.90109 D26 1.19167 -0.00002 0.00000 0.03764 0.03761 1.22928 D27 -3.11127 -0.00008 0.00000 0.03422 0.03422 -3.07705 D28 -3.07669 -0.00005 0.00000 0.03313 0.03314 -3.04355 D29 -0.95555 0.00019 0.00000 0.04239 0.04237 -0.91318 D30 1.02470 0.00013 0.00000 0.03898 0.03898 1.06368 D31 1.21390 -0.00010 0.00000 0.03157 0.03161 1.24550 D32 -2.94815 0.00014 0.00000 0.04083 0.04084 -2.90731 D33 -0.96791 0.00008 0.00000 0.03742 0.03745 -0.93045 D34 1.05116 -0.00009 0.00000 -0.01092 -0.01101 1.04015 D35 -1.90626 -0.00003 0.00000 -0.01391 -0.01396 -1.92022 D36 -0.57897 -0.00014 0.00000 -0.00809 -0.00813 -0.58710 D37 2.74680 -0.00008 0.00000 -0.01108 -0.01108 2.73572 D38 2.98447 -0.00018 0.00000 -0.01532 -0.01537 2.96910 D39 0.02706 -0.00011 0.00000 -0.01831 -0.01832 0.00873 D40 -0.00551 0.00014 0.00000 0.00323 0.00321 -0.00230 D41 -2.97153 0.00019 0.00000 0.01064 0.01066 -2.96086 D42 2.95526 0.00007 0.00000 0.00591 0.00585 2.96111 D43 -0.01076 0.00012 0.00000 0.01332 0.01331 0.00255 Item Value Threshold Converged? Maximum Force 0.002480 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.056067 0.001800 NO RMS Displacement 0.017286 0.001200 NO Predicted change in Energy=-3.890093D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397150 -1.397854 0.505564 2 6 0 1.452362 -0.705366 -0.248402 3 6 0 1.466193 0.677799 -0.261094 4 6 0 -0.379205 1.419388 0.462584 5 6 0 -1.255356 0.710123 -0.332562 6 6 0 -1.264936 -0.700451 -0.309731 7 1 0 -0.290826 -2.470811 0.416521 8 1 0 1.965087 -1.259689 0.527738 9 1 0 1.987227 1.232177 0.509548 10 1 0 -0.078311 1.066635 1.443776 11 1 0 -1.828443 1.220557 -1.105982 12 1 0 -1.843682 -1.226193 -1.068612 13 1 0 -0.256094 2.486962 0.335037 14 1 0 1.325396 1.225255 -1.184946 15 1 0 1.294307 -1.265389 -1.162296 16 1 0 -0.088102 -1.013476 1.472581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.113930 0.000000 3 C 2.892774 1.383292 0.000000 4 C 2.817627 2.893911 2.116403 0.000000 5 C 2.425395 3.056539 2.722679 1.379476 0.000000 6 C 1.379902 2.717995 3.059575 2.423779 1.410791 7 H 1.081883 2.568584 3.668790 3.891475 3.407313 8 H 2.366378 1.082846 2.150584 3.560535 3.871890 9 H 3.549976 2.148171 1.082914 2.374291 3.390580 10 H 2.656239 2.889016 2.333082 1.085224 2.160536 11 H 3.391424 3.899783 3.444277 2.144813 1.089564 12 H 2.144751 3.436265 3.902889 3.389447 2.153420 13 H 3.891115 3.667449 2.568019 1.082192 2.145081 14 H 3.564503 2.149542 1.083067 2.378594 2.766260 15 H 2.379145 1.083425 2.148880 3.556530 3.330449 16 H 1.085531 2.330181 2.877824 2.650219 2.755325 6 7 8 9 10 6 C 0.000000 7 H 2.147209 0.000000 8 H 3.383364 2.562875 0.000000 9 H 3.870767 4.348597 2.492031 0.000000 10 H 2.757800 3.689708 3.228992 2.273023 0.000000 11 H 2.154490 4.278841 4.817835 4.143599 3.096437 12 H 1.089611 2.483155 4.129913 4.817680 3.832192 13 H 3.404863 4.958565 4.359837 2.576321 1.810591 14 H 3.344273 4.340250 3.085034 1.819170 2.984247 15 H 2.756039 2.541329 1.818294 3.084321 3.756865 16 H 2.158601 1.811128 2.273529 3.205835 2.080333 11 12 13 14 15 11 H 0.000000 12 H 2.447083 0.000000 13 H 2.480444 4.275300 0.000000 14 H 3.154830 4.008265 2.530487 0.000000 15 H 3.991825 3.139633 4.327343 2.490941 0.000000 16 H 3.829971 3.095960 3.684466 3.751311 2.986150 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 -0.376001 -1.409057 0.510647 2 6 0 1.457153 -0.689313 -0.257606 3 6 0 1.458609 0.693961 -0.250709 4 6 0 -0.383486 1.408558 0.507706 5 6 0 -1.263827 0.702769 -0.285903 6 6 0 -1.260658 -0.708015 -0.283111 7 1 0 -0.261406 -2.479643 0.404886 8 1 0 1.985011 -1.249940 0.503720 9 1 0 1.984921 1.242032 0.520859 10 1 0 -0.066487 1.044658 1.479714 11 1 0 -1.851617 1.218931 -1.044343 12 1 0 -1.844770 -1.228141 -1.041751 13 1 0 -0.271504 2.478899 0.393823 14 1 0 1.300731 1.253167 -1.164709 15 1 0 1.291922 -1.237727 -1.177254 16 1 0 -0.057541 -1.035656 1.478910 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4034994 3.8593642 2.4535039 Standard basis: VSTO-6G (5D, 7F) 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 144.0267945337 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999798 0.000955 -0.000150 -0.020053 Ang= 2.30 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) = 0.112872084817 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 1.0054 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 0.000046915 0.000004688 0.000012048 2 6 -0.000224850 0.001322014 -0.000183070 3 6 -0.000121329 -0.001708182 0.000322175 4 6 0.000475396 0.000996918 -0.000133308 5 6 0.000127555 -0.000281808 0.000168000 6 6 0.000239840 -0.000272728 -0.000328376 7 1 0.000029352 -0.000006470 -0.000045589 8 1 0.000032726 0.000136667 -0.000013867 9 1 -0.000122249 0.000152551 -0.000108760 10 1 -0.000081813 -0.000262293 -0.000058021 11 1 0.000006747 -0.000069156 -0.000047264 12 1 -0.000171777 -0.000041374 0.000067708 13 1 0.000054983 0.000059992 0.000161442 14 1 -0.000163041 -0.000173732 0.000039280 15 1 0.000012499 0.000192673 0.000028004 16 1 -0.000140954 -0.000049760 0.000119598 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708182 RMS 0.000377277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001506165 RMS 0.000213266 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08010 0.00111 0.00691 0.01088 0.01203 Eigenvalues --- 0.01725 0.02014 0.02054 0.02654 0.02686 Eigenvalues --- 0.02879 0.03133 0.03385 0.03935 0.04360 Eigenvalues --- 0.04869 0.04920 0.05205 0.05981 0.07078 Eigenvalues --- 0.07323 0.08270 0.09387 0.09849 0.11222 Eigenvalues --- 0.11602 0.12924 0.13138 0.27160 0.27247 Eigenvalues --- 0.27320 0.27635 0.28427 0.28667 0.29179 Eigenvalues --- 0.29522 0.29967 0.30571 0.50563 0.87108 Eigenvalues --- 0.91807 1.40835 Eigenvectors required to have negative eigenvalues: R8 R1 D23 D37 D36 1 -0.65078 -0.58082 0.18077 -0.17849 -0.15847 D21 D15 D14 D22 A20 1 -0.14173 0.13233 0.11283 0.09777 0.09744 RFO step: Lambda0=5.327296821D-07 Lambda=-2.23900437D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00295225 RMS(Int)= 0.00000713 Iteration 2 RMS(Cart)= 0.00000709 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99475 -0.00007 0.00000 0.00125 0.00125 3.99600 R2 2.60764 -0.00012 0.00000 -0.00075 -0.00075 2.60689 R3 2.04446 0.00001 0.00000 0.00028 0.00028 2.04474 R4 2.05136 0.00005 0.00000 -0.00014 -0.00014 2.05122 R5 2.61404 -0.00151 0.00000 -0.00151 -0.00151 2.61253 R6 2.04628 -0.00006 0.00000 0.00002 0.00002 2.04630 R7 2.04738 -0.00013 0.00000 -0.00039 -0.00039 2.04699 R8 3.99942 -0.00034 0.00000 -0.00009 -0.00009 3.99933 R9 2.04641 -0.00006 0.00000 -0.00045 -0.00045 2.04596 R10 2.04670 -0.00010 0.00000 0.00015 0.00015 2.04685 R11 2.60683 0.00032 0.00000 0.00064 0.00064 2.60747 R12 2.05078 0.00001 0.00000 0.00046 0.00046 2.05123 R13 2.04505 0.00005 0.00000 -0.00068 -0.00068 2.04437 R14 2.66601 0.00022 0.00000 0.00076 0.00076 2.66677 R15 2.05898 0.00000 0.00000 0.00055 0.00055 2.05952 R16 2.05907 0.00006 0.00000 0.00018 0.00018 2.05924 A1 1.74561 -0.00036 0.00000 -0.00248 -0.00248 1.74312 A2 1.78190 0.00018 0.00000 -0.00147 -0.00147 1.78043 A3 1.52342 0.00018 0.00000 0.00372 0.00372 1.52715 A4 2.11111 0.00001 0.00000 -0.00097 -0.00097 2.11014 A5 2.12517 0.00003 0.00000 0.00126 0.00126 2.12643 A6 1.97851 -0.00002 0.00000 0.00000 0.00000 1.97851 A7 1.91726 0.00022 0.00000 -0.00059 -0.00059 1.91667 A8 1.56173 -0.00001 0.00000 0.00076 0.00076 1.56249 A9 1.57469 -0.00009 0.00000 -0.00193 -0.00193 1.57276 A10 2.11030 -0.00010 0.00000 -0.00081 -0.00081 2.10948 A11 2.10665 -0.00005 0.00000 0.00034 0.00034 2.10699 A12 1.99223 0.00010 0.00000 0.00128 0.00128 1.99351 A13 1.91613 0.00043 0.00000 0.00360 0.00360 1.91974 A14 2.10617 0.00012 0.00000 0.00339 0.00339 2.10956 A15 2.10825 -0.00013 0.00000 -0.00203 -0.00202 2.10622 A16 1.56761 -0.00028 0.00000 -0.00484 -0.00485 1.56276 A17 1.57200 -0.00018 0.00000 -0.00252 -0.00252 1.56948 A18 1.99413 0.00001 0.00000 0.00000 -0.00002 1.99412 A19 1.74827 -0.00052 0.00000 -0.00478 -0.00478 1.74349 A20 1.52428 0.00011 0.00000 -0.00023 -0.00025 1.52403 A21 1.77846 0.00028 0.00000 0.00335 0.00336 1.78181 A22 2.12955 -0.00017 0.00000 -0.00538 -0.00539 2.12416 A23 2.10776 0.00021 0.00000 0.00343 0.00344 2.11120 A24 1.97760 0.00001 0.00000 0.00252 0.00252 1.98012 A25 2.10489 0.00028 0.00000 0.00404 0.00405 2.10894 A26 2.09712 -0.00007 0.00000 -0.00099 -0.00099 2.09613 A27 2.06726 -0.00022 0.00000 -0.00319 -0.00319 2.06407 A28 2.10669 -0.00006 0.00000 0.00018 0.00018 2.10687 A29 2.09632 0.00005 0.00000 0.00070 0.00070 2.09702 A30 2.06549 0.00002 0.00000 -0.00003 -0.00004 2.06546 D1 0.91673 0.00007 0.00000 -0.00149 -0.00148 0.91524 D2 3.06142 0.00001 0.00000 -0.00218 -0.00218 3.05925 D3 -1.22955 0.00011 0.00000 -0.00088 -0.00088 -1.23043 D4 3.09656 0.00001 0.00000 -0.00403 -0.00402 3.09253 D5 -1.04193 -0.00005 0.00000 -0.00472 -0.00472 -1.04665 D6 0.95028 0.00005 0.00000 -0.00342 -0.00342 0.94686 D7 -1.20888 0.00003 0.00000 -0.00330 -0.00329 -1.21218 D8 0.93581 -0.00003 0.00000 -0.00399 -0.00399 0.93183 D9 2.92803 0.00007 0.00000 -0.00269 -0.00269 2.92534 D10 -1.04078 0.00008 0.00000 -0.00137 -0.00137 -1.04214 D11 1.91456 0.00009 0.00000 0.00393 0.00393 1.91850 D12 -2.97350 0.00011 0.00000 0.00261 0.00261 -2.97089 D13 -0.01816 0.00013 0.00000 0.00791 0.00791 -0.01024 D14 0.58283 0.00008 0.00000 0.00178 0.00178 0.58462 D15 -2.74501 0.00009 0.00000 0.00708 0.00708 -2.73793 D16 -0.00990 0.00005 0.00000 0.00200 0.00200 -0.00790 D17 1.77191 0.00005 0.00000 0.00002 0.00002 1.77194 D18 -1.79830 0.00004 0.00000 0.00372 0.00372 -1.79458 D19 -1.78709 -0.00004 0.00000 0.00184 0.00184 -1.78524 D20 -0.00527 -0.00004 0.00000 -0.00014 -0.00014 -0.00541 D21 2.70770 -0.00004 0.00000 0.00357 0.00357 2.71126 D22 1.78188 0.00006 0.00000 -0.00067 -0.00067 1.78120 D23 -2.71949 0.00006 0.00000 -0.00266 -0.00266 -2.72215 D24 -0.00652 0.00006 0.00000 0.00105 0.00105 -0.00547 D25 -0.90109 0.00013 0.00000 0.00070 0.00069 -0.90040 D26 1.22928 -0.00005 0.00000 -0.00510 -0.00510 1.22418 D27 -3.07705 0.00000 0.00000 -0.00243 -0.00243 -3.07948 D28 -3.04355 0.00003 0.00000 -0.00174 -0.00174 -3.04529 D29 -0.91318 -0.00015 0.00000 -0.00754 -0.00753 -0.92071 D30 1.06368 -0.00011 0.00000 -0.00487 -0.00487 1.05881 D31 1.24550 0.00002 0.00000 -0.00175 -0.00175 1.24375 D32 -2.90731 -0.00016 0.00000 -0.00754 -0.00754 -2.91486 D33 -0.93045 -0.00011 0.00000 -0.00488 -0.00488 -0.93533 D34 1.04015 -0.00018 0.00000 -0.00182 -0.00181 1.03834 D35 -1.92022 -0.00010 0.00000 -0.00060 -0.00059 -1.92081 D36 -0.58710 0.00005 0.00000 0.00265 0.00264 -0.58446 D37 2.73572 0.00014 0.00000 0.00387 0.00386 2.73958 D38 2.96910 -0.00012 0.00000 0.00039 0.00039 2.96949 D39 0.00873 -0.00003 0.00000 0.00161 0.00161 0.01034 D40 -0.00230 0.00005 0.00000 0.00168 0.00168 -0.00062 D41 -2.96086 0.00003 0.00000 -0.00361 -0.00361 -2.96447 D42 2.96111 -0.00002 0.00000 0.00069 0.00069 2.96180 D43 0.00255 -0.00003 0.00000 -0.00460 -0.00460 -0.00205 Item Value Threshold Converged? Maximum Force 0.001506 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.010211 0.001800 NO RMS Displacement 0.002954 0.001200 NO Predicted change in Energy=-1.094114D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397202 -1.399176 0.505823 2 6 0 1.452695 -0.705716 -0.248158 3 6 0 1.464728 0.676656 -0.261697 4 6 0 -0.377963 1.423447 0.463388 5 6 0 -1.251964 0.710646 -0.331549 6 6 0 -1.262271 -0.700351 -0.310471 7 1 0 -0.290216 -2.471912 0.413192 8 1 0 1.966188 -1.258138 0.528841 9 1 0 1.983600 1.235214 0.507050 10 1 0 -0.078363 1.066914 1.443879 11 1 0 -1.824564 1.219372 -1.106861 12 1 0 -1.843478 -1.224819 -1.068488 13 1 0 -0.255200 2.490878 0.337365 14 1 0 1.319992 1.221535 -1.186555 15 1 0 1.293362 -1.266694 -1.160998 16 1 0 -0.090879 -1.018187 1.474964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114590 0.000000 3 C 2.892221 1.382490 0.000000 4 C 2.823007 2.896712 2.116354 0.000000 5 C 2.425522 3.054213 2.717802 1.379815 0.000000 6 C 1.379506 2.715686 3.055331 2.427216 1.411192 7 H 1.082030 2.567990 3.667258 3.896670 3.407091 8 H 2.367706 1.082854 2.149381 3.562334 3.869481 9 H 3.550807 2.149281 1.082677 2.369455 3.383386 10 H 2.657669 2.889523 2.332900 1.085467 2.157873 11 H 3.390414 3.896635 3.439227 2.144758 1.089854 12 H 2.144894 3.436156 3.900095 3.392299 2.153831 13 H 3.896289 3.671234 2.570687 1.081833 2.147141 14 H 3.561042 2.147672 1.083146 2.376159 2.758079 15 H 2.377783 1.083218 2.148189 3.559328 3.328144 16 H 1.085459 2.334396 2.882429 2.658435 2.756895 6 7 8 9 10 6 C 0.000000 7 H 2.146394 0.000000 8 H 3.382088 2.564757 0.000000 9 H 3.866579 4.349923 2.493508 0.000000 10 H 2.757283 3.691948 3.228521 2.271049 0.000000 11 H 2.153078 4.276723 4.814912 4.136070 3.094954 12 H 1.089705 2.482588 4.131117 4.814625 3.831404 13 H 3.408494 4.963493 4.361921 2.572491 1.811994 14 H 3.336053 4.335148 3.083656 1.819028 2.983034 15 H 2.752345 2.537390 1.818880 3.085184 3.756693 16 H 2.158925 1.811190 2.276894 3.212185 2.085370 11 12 13 14 15 11 H 0.000000 12 H 2.444565 0.000000 13 H 2.483027 4.278488 0.000000 14 H 3.145567 4.000766 2.532745 0.000000 15 H 3.988097 3.138483 4.331569 2.488503 0.000000 16 H 3.831208 3.095715 3.692516 3.753744 2.987670 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 -0.371256 -1.411804 0.511420 2 6 0 1.459638 -0.684214 -0.256651 3 6 0 1.453799 0.698253 -0.251323 4 6 0 -0.388700 1.411146 0.507581 5 6 0 -1.263785 0.697934 -0.285795 6 6 0 -1.255756 -0.713234 -0.284001 7 1 0 -0.251764 -2.481704 0.402673 8 1 0 1.990234 -1.240437 0.506013 9 1 0 1.975447 1.252997 0.518307 10 1 0 -0.071818 1.045237 1.479144 11 1 0 -1.852898 1.209678 -1.046614 12 1 0 -1.840025 -1.234848 -1.041633 13 1 0 -0.281262 2.481695 0.394689 14 1 0 1.290069 1.253728 -1.166661 15 1 0 1.295623 -1.234754 -1.175001 16 1 0 -0.057239 -1.040080 1.481696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3949871 3.8667672 2.4543163 Standard basis: VSTO-6G (5D, 7F) 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 144.0320738068 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000268 0.000145 -0.001883 Ang= 0.22 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) = 0.112863723922 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0054 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 -0.000044662 -0.000255916 0.000011538 2 6 -0.000006863 0.001042971 0.000208459 3 6 0.000124377 -0.001047678 -0.000094287 4 6 -0.000343944 -0.000506777 -0.000099793 5 6 -0.000013003 0.000334718 -0.000106270 6 6 -0.000101615 0.000164135 0.000169018 7 1 0.000005825 -0.000019399 0.000068654 8 1 -0.000004965 0.000012812 -0.000040995 9 1 0.000107910 0.000004608 -0.000051361 10 1 0.000066889 0.000068991 0.000028576 11 1 0.000028767 0.000018951 0.000015844 12 1 0.000062560 0.000025526 -0.000033250 13 1 0.000007449 -0.000009616 0.000051170 14 1 -0.000023114 -0.000022575 -0.000026464 15 1 0.000101039 0.000109290 -0.000050003 16 1 0.000033350 0.000079957 -0.000050837 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047678 RMS 0.000248873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001055498 RMS 0.000132662 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08275 -0.00235 0.00724 0.01051 0.01188 Eigenvalues --- 0.01696 0.02045 0.02122 0.02665 0.02680 Eigenvalues --- 0.02948 0.03181 0.03581 0.04019 0.04381 Eigenvalues --- 0.04902 0.04935 0.05457 0.06018 0.07078 Eigenvalues --- 0.07411 0.08231 0.09381 0.10294 0.11534 Eigenvalues --- 0.11683 0.12943 0.13143 0.27162 0.27254 Eigenvalues --- 0.27324 0.27658 0.28426 0.28665 0.29179 Eigenvalues --- 0.29523 0.29975 0.30570 0.50571 0.87209 Eigenvalues --- 0.91782 1.40816 Eigenvectors required to have negative eigenvalues: R8 R1 D23 D37 D36 1 -0.65295 -0.57401 0.18466 -0.18354 -0.16163 D21 D15 D14 A20 D22 1 -0.14983 0.10726 0.10568 0.10099 0.09445 RFO step: Lambda0=4.568813366D-07 Lambda=-2.35357205D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07922272 RMS(Int)= 0.00333448 Iteration 2 RMS(Cart)= 0.00419114 RMS(Int)= 0.00114295 Iteration 3 RMS(Cart)= 0.00000403 RMS(Int)= 0.00114295 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99600 0.00014 0.00000 0.02443 0.02400 4.02000 R2 2.60689 0.00011 0.00000 0.00341 0.00355 2.61043 R3 2.04474 0.00001 0.00000 -0.00136 -0.00136 2.04338 R4 2.05122 -0.00001 0.00000 -0.00216 -0.00216 2.04906 R5 2.61253 -0.00106 0.00000 -0.00998 -0.01087 2.60166 R6 2.04630 -0.00004 0.00000 -0.00102 -0.00102 2.04528 R7 2.04699 -0.00003 0.00000 0.00008 0.00008 2.04707 R8 3.99933 0.00018 0.00000 -0.04470 -0.04495 3.95438 R9 2.04596 0.00002 0.00000 0.00239 0.00239 2.04835 R10 2.04685 0.00001 0.00000 0.00237 0.00237 2.04922 R11 2.60747 -0.00031 0.00000 -0.00092 -0.00009 2.60738 R12 2.05123 0.00002 0.00000 0.00151 0.00151 2.05275 R13 2.04437 -0.00001 0.00000 -0.00073 -0.00073 2.04364 R14 2.66677 -0.00010 0.00000 -0.00336 -0.00242 2.66434 R15 2.05952 -0.00002 0.00000 -0.00561 -0.00561 2.05391 R16 2.05924 -0.00002 0.00000 0.00093 0.00093 2.06018 A1 1.74312 0.00001 0.00000 0.02504 0.02279 1.76591 A2 1.78043 0.00004 0.00000 -0.01422 -0.01275 1.76768 A3 1.52715 -0.00008 0.00000 -0.02859 -0.02833 1.49881 A4 2.11014 0.00003 0.00000 -0.00161 -0.00085 2.10928 A5 2.12643 -0.00003 0.00000 -0.00584 -0.00602 2.12041 A6 1.97851 0.00001 0.00000 0.01335 0.01294 1.99144 A7 1.91667 0.00009 0.00000 0.01598 0.01048 1.92715 A8 1.56249 -0.00005 0.00000 0.01485 0.01664 1.57914 A9 1.57276 0.00004 0.00000 -0.04022 -0.03741 1.53535 A10 2.10948 0.00000 0.00000 -0.00296 -0.00243 2.10705 A11 2.10699 -0.00007 0.00000 0.00222 0.00222 2.10920 A12 1.99351 0.00003 0.00000 0.00420 0.00411 1.99762 A13 1.91974 -0.00003 0.00000 -0.02014 -0.02538 1.89436 A14 2.10956 -0.00007 0.00000 0.00129 0.00120 2.11076 A15 2.10622 0.00004 0.00000 -0.00933 -0.00873 2.09749 A16 1.56276 0.00008 0.00000 -0.01830 -0.01579 1.54697 A17 1.56948 0.00000 0.00000 0.05150 0.05331 1.62279 A18 1.99412 0.00001 0.00000 0.00397 0.00388 1.99800 A19 1.74349 0.00016 0.00000 0.00852 0.00629 1.74979 A20 1.52403 -0.00009 0.00000 0.02104 0.02113 1.54516 A21 1.78181 -0.00005 0.00000 -0.02429 -0.02287 1.75894 A22 2.12416 0.00013 0.00000 0.00897 0.00879 2.13295 A23 2.11120 -0.00010 0.00000 -0.00417 -0.00384 2.10736 A24 1.98012 -0.00004 0.00000 -0.00654 -0.00647 1.97365 A25 2.10894 -0.00022 0.00000 -0.03460 -0.03495 2.07399 A26 2.09613 0.00007 0.00000 0.01090 0.01108 2.10721 A27 2.06407 0.00014 0.00000 0.02349 0.02356 2.08762 A28 2.10687 0.00000 0.00000 0.01939 0.01811 2.12498 A29 2.09702 0.00001 0.00000 -0.00828 -0.00794 2.08907 A30 2.06546 -0.00002 0.00000 -0.00529 -0.00505 2.06041 D1 0.91524 -0.00002 0.00000 -0.15871 -0.15948 0.75576 D2 3.05925 -0.00002 0.00000 -0.15207 -0.15236 2.90688 D3 -1.23043 0.00001 0.00000 -0.14757 -0.14827 -1.37870 D4 3.09253 0.00002 0.00000 -0.15605 -0.15646 2.93608 D5 -1.04665 0.00003 0.00000 -0.14942 -0.14934 -1.19598 D6 0.94686 0.00006 0.00000 -0.14491 -0.14525 0.80162 D7 -1.21218 0.00002 0.00000 -0.14911 -0.14924 -1.36142 D8 0.93183 0.00002 0.00000 -0.14247 -0.14212 0.78971 D9 2.92534 0.00005 0.00000 -0.13797 -0.13803 2.78731 D10 -1.04214 0.00009 0.00000 0.04054 0.04196 -1.00019 D11 1.91850 0.00003 0.00000 0.07769 0.07851 1.99701 D12 -2.97089 0.00002 0.00000 0.04113 0.04199 -2.92890 D13 -0.01024 -0.00004 0.00000 0.07829 0.07854 0.06829 D14 0.58462 0.00000 0.00000 0.02095 0.02109 0.60571 D15 -2.73793 -0.00006 0.00000 0.05810 0.05764 -2.68028 D16 -0.00790 -0.00003 0.00000 0.16965 0.16864 0.16074 D17 1.77194 0.00001 0.00000 0.13324 0.13216 1.90410 D18 -1.79458 -0.00003 0.00000 0.12294 0.12315 -1.67143 D19 -1.78524 -0.00004 0.00000 0.14135 0.14146 -1.64378 D20 -0.00541 0.00001 0.00000 0.10494 0.10499 0.09958 D21 2.71126 -0.00004 0.00000 0.09465 0.09597 2.80724 D22 1.78120 0.00005 0.00000 0.13083 0.12958 1.91078 D23 -2.72215 0.00010 0.00000 0.09442 0.09310 -2.62905 D24 -0.00547 0.00005 0.00000 0.08413 0.08408 0.07861 D25 -0.90040 -0.00014 0.00000 -0.15986 -0.15949 -1.05988 D26 1.22418 -0.00002 0.00000 -0.14658 -0.14615 1.07803 D27 -3.07948 -0.00008 0.00000 -0.14981 -0.14953 3.05418 D28 -3.04529 -0.00010 0.00000 -0.14888 -0.14920 3.08870 D29 -0.92071 0.00003 0.00000 -0.13561 -0.13586 -1.05657 D30 1.05881 -0.00003 0.00000 -0.13883 -0.13924 0.91957 D31 1.24375 -0.00010 0.00000 -0.15246 -0.15244 1.09131 D32 -2.91486 0.00002 0.00000 -0.13919 -0.13910 -3.05396 D33 -0.93533 -0.00004 0.00000 -0.14241 -0.14248 -1.07781 D34 1.03834 -0.00001 0.00000 0.02965 0.02834 1.06668 D35 -1.92081 0.00001 0.00000 0.02854 0.02790 -1.89291 D36 -0.58446 -0.00003 0.00000 -0.00266 -0.00295 -0.58741 D37 2.73958 -0.00002 0.00000 -0.00376 -0.00338 2.73619 D38 2.96949 0.00001 0.00000 0.00390 0.00297 2.97246 D39 0.01034 0.00002 0.00000 0.00279 0.00254 0.01288 D40 -0.00062 -0.00001 0.00000 0.01297 0.01315 0.01252 D41 -2.96447 0.00004 0.00000 -0.02316 -0.02248 -2.98695 D42 2.96180 -0.00004 0.00000 0.01291 0.01239 2.97419 D43 -0.00205 0.00002 0.00000 -0.02322 -0.02324 -0.02529 Item Value Threshold Converged? Maximum Force 0.001055 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.268819 0.001800 NO RMS Displacement 0.079186 0.001200 NO Predicted change in Energy=-7.431064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413215 -1.414213 0.465665 2 6 0 1.477445 -0.685550 -0.182270 3 6 0 1.444189 0.684305 -0.315677 4 6 0 -0.355305 1.387557 0.488127 5 6 0 -1.259198 0.732527 -0.322841 6 6 0 -1.270594 -0.677327 -0.328135 7 1 0 -0.293312 -2.478042 0.313617 8 1 0 1.957719 -1.146541 0.671094 9 1 0 1.974914 1.324921 0.379210 10 1 0 -0.047880 0.990429 1.451328 11 1 0 -1.832824 1.277040 -1.068343 12 1 0 -1.882275 -1.182294 -1.076056 13 1 0 -0.210443 2.455969 0.404249 14 1 0 1.252604 1.133191 -1.284035 15 1 0 1.386083 -1.330325 -1.047935 16 1 0 -0.119442 -1.071977 1.451726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.127291 0.000000 3 C 2.909334 1.376737 0.000000 4 C 2.802459 2.847135 2.092568 0.000000 5 C 2.438426 3.085437 2.703826 1.379767 0.000000 6 C 1.381383 2.751920 3.037143 2.401621 1.409910 7 H 1.081308 2.567978 3.662697 3.870032 3.412589 8 H 2.394823 1.082315 2.142294 3.435871 3.855821 9 H 3.635037 2.145863 1.083940 2.333604 3.362036 10 H 2.624367 2.793593 2.332870 1.086267 2.163673 11 H 3.407538 3.949022 3.414185 2.148925 1.086884 12 H 2.142155 3.511883 3.889438 3.373787 2.149906 13 H 3.875977 3.614155 2.528813 1.081446 2.144481 14 H 3.510794 2.138284 1.084399 2.406373 2.719113 15 H 2.352764 1.083262 2.144368 3.574745 3.432001 16 H 1.084318 2.317179 2.941629 2.652068 2.775674 6 7 8 9 10 6 C 0.000000 7 H 2.146975 0.000000 8 H 3.411835 2.639663 0.000000 9 H 3.878486 4.428507 2.488698 0.000000 10 H 2.728172 3.658539 3.032793 2.313659 0.000000 11 H 2.164154 4.287255 4.823651 4.073889 3.101115 12 H 1.090198 2.476884 4.218929 4.825125 3.804392 13 H 3.387897 4.935539 4.213100 2.460830 1.808483 14 H 3.249345 4.240678 3.084946 1.823424 3.032136 15 H 2.828860 2.447742 1.820879 3.071449 3.699792 16 H 2.156109 1.817290 2.220258 3.358830 2.063647 11 12 13 14 15 11 H 0.000000 12 H 2.459843 0.000000 13 H 2.488076 4.268873 0.000000 14 H 3.096301 3.902844 2.596257 0.000000 15 H 4.142479 3.271829 4.358183 2.478401 0.000000 16 H 3.847638 3.083737 3.681290 3.772223 2.929446 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 -0.433234 -1.417304 0.467327 2 6 0 1.460388 -0.716825 -0.202668 3 6 0 1.454572 0.655787 -0.309015 4 6 0 -0.313702 1.381592 0.542605 5 6 0 -1.246773 0.762203 -0.263306 6 6 0 -1.289071 -0.646704 -0.295520 7 1 0 -0.339484 -2.480267 0.292551 8 1 0 1.946425 -1.204717 0.632278 9 1 0 2.012134 1.271067 0.387749 10 1 0 0.003018 0.959089 1.491897 11 1 0 -1.822272 1.333467 -0.987029 12 1 0 -1.925587 -1.123610 -1.041133 13 1 0 -0.147130 2.448089 0.476542 14 1 0 1.254678 1.127639 -1.264692 15 1 0 1.338707 -1.342342 -1.078669 16 1 0 -0.113574 -1.100913 1.453967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4458267 3.8504745 2.4591410 Standard basis: VSTO-6G (5D, 7F) 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 144.1580218513 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 -0.005218 -0.002296 0.017731 Ang= -2.13 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) = 0.113640698955 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0054 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 0.000952220 0.002647288 -0.001332587 2 6 -0.000838940 -0.007016182 -0.000580394 3 6 -0.001490368 0.005909007 0.000970781 4 6 0.003276975 0.005257759 -0.000368265 5 6 0.002219546 -0.004325174 0.002845076 6 6 -0.003982118 -0.002542484 -0.001374739 7 1 -0.000922737 -0.000200278 0.001006514 8 1 0.000852032 -0.000570003 -0.000296581 9 1 -0.000027879 0.000291974 -0.000304269 10 1 -0.000750427 -0.000146932 -0.000089793 11 1 -0.000415580 -0.000483300 -0.000325715 12 1 0.001174512 -0.000164304 -0.001355512 13 1 -0.000594981 0.001132158 0.000428505 14 1 0.000617206 0.000769163 0.000255355 15 1 -0.000298280 -0.000210793 -0.000001641 16 1 0.000228819 -0.000347899 0.000523264 ------------------------------------------------------------------- Cartesian Forces: Max 0.007016182 RMS 0.002059048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007359940 RMS 0.001179774 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 20 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08327 0.00175 0.00719 0.01017 0.01276 Eigenvalues --- 0.01671 0.02063 0.02146 0.02664 0.02730 Eigenvalues --- 0.02958 0.03139 0.03715 0.04137 0.04384 Eigenvalues --- 0.04885 0.04940 0.05675 0.06050 0.07102 Eigenvalues --- 0.07418 0.08193 0.09398 0.10277 0.11549 Eigenvalues --- 0.11881 0.12923 0.13200 0.27146 0.27256 Eigenvalues --- 0.27310 0.27693 0.28423 0.28665 0.29182 Eigenvalues --- 0.29528 0.29980 0.30565 0.50601 0.87232 Eigenvalues --- 0.91862 1.40628 Eigenvectors required to have negative eigenvalues: R8 R1 D23 D37 D36 1 0.65176 0.57195 -0.19675 0.17872 0.16646 D21 D22 A20 D14 D17 1 0.14337 -0.10992 -0.10518 -0.09832 -0.09623 RFO step: Lambda0=1.684775082D-05 Lambda=-1.21164184D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04585736 RMS(Int)= 0.00110520 Iteration 2 RMS(Cart)= 0.00137556 RMS(Int)= 0.00037094 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00037094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02000 -0.00010 0.00000 -0.00747 -0.00765 4.01235 R2 2.61043 -0.00044 0.00000 -0.00288 -0.00295 2.60749 R3 2.04338 -0.00005 0.00000 0.00106 0.00106 2.04443 R4 2.04906 0.00043 0.00000 0.00172 0.00172 2.05078 R5 2.60166 0.00736 0.00000 0.01055 0.01023 2.61189 R6 2.04528 0.00039 0.00000 0.00068 0.00068 2.04596 R7 2.04707 0.00015 0.00000 -0.00034 -0.00034 2.04673 R8 3.95438 -0.00081 0.00000 0.02872 0.02866 3.98305 R9 2.04835 -0.00004 0.00000 -0.00182 -0.00182 2.04652 R10 2.04922 -0.00002 0.00000 -0.00125 -0.00125 2.04797 R11 2.60738 0.00293 0.00000 0.00089 0.00130 2.60868 R12 2.05275 -0.00024 0.00000 -0.00088 -0.00088 2.05187 R13 2.04364 0.00101 0.00000 0.00108 0.00108 2.04471 R14 2.66434 0.00091 0.00000 0.00093 0.00126 2.66560 R15 2.05391 0.00020 0.00000 0.00529 0.00529 2.05921 R16 2.06018 0.00035 0.00000 -0.00090 -0.00090 2.05928 A1 1.76591 -0.00015 0.00000 -0.01289 -0.01355 1.75237 A2 1.76768 0.00043 0.00000 0.01163 0.01204 1.77972 A3 1.49881 0.00045 0.00000 0.01542 0.01551 1.51432 A4 2.10928 -0.00047 0.00000 -0.00078 -0.00045 2.10884 A5 2.12041 0.00058 0.00000 0.00667 0.00652 2.12693 A6 1.99144 -0.00035 0.00000 -0.01065 -0.01082 1.98062 A7 1.92715 -0.00027 0.00000 -0.00427 -0.00601 1.92114 A8 1.57914 0.00081 0.00000 -0.00692 -0.00643 1.57271 A9 1.53535 -0.00050 0.00000 0.01800 0.01897 1.55432 A10 2.10705 -0.00011 0.00000 0.00148 0.00177 2.10882 A11 2.10920 0.00031 0.00000 -0.00122 -0.00133 2.10788 A12 1.99762 -0.00023 0.00000 -0.00291 -0.00296 1.99466 A13 1.89436 0.00036 0.00000 0.02060 0.01895 1.91330 A14 2.11076 0.00093 0.00000 0.00270 0.00255 2.11331 A15 2.09749 -0.00054 0.00000 0.00318 0.00351 2.10100 A16 1.54697 -0.00050 0.00000 0.00822 0.00899 1.55596 A17 1.62279 0.00018 0.00000 -0.03250 -0.03202 1.59077 A18 1.99800 -0.00044 0.00000 -0.00541 -0.00546 1.99255 A19 1.74979 -0.00244 0.00000 -0.01052 -0.01122 1.73857 A20 1.54516 0.00140 0.00000 -0.00942 -0.00945 1.53571 A21 1.75894 0.00128 0.00000 0.02312 0.02350 1.78244 A22 2.13295 -0.00139 0.00000 -0.01075 -0.01081 2.12214 A23 2.10736 0.00137 0.00000 0.00523 0.00532 2.11267 A24 1.97365 -0.00005 0.00000 0.00427 0.00429 1.97795 A25 2.07399 0.00383 0.00000 0.03222 0.03225 2.10623 A26 2.10721 -0.00125 0.00000 -0.01012 -0.01013 2.09708 A27 2.08762 -0.00252 0.00000 -0.02197 -0.02200 2.06562 A28 2.12498 -0.00142 0.00000 -0.01552 -0.01614 2.10883 A29 2.08907 0.00051 0.00000 0.00657 0.00665 2.09572 A30 2.06041 0.00085 0.00000 0.00496 0.00500 2.06540 D1 0.75576 0.00058 0.00000 0.09238 0.09199 0.84775 D2 2.90688 0.00076 0.00000 0.08980 0.08959 2.99647 D3 -1.37870 0.00051 0.00000 0.08700 0.08668 -1.29202 D4 2.93608 0.00018 0.00000 0.09103 0.09083 3.02691 D5 -1.19598 0.00036 0.00000 0.08845 0.08843 -1.10756 D6 0.80162 0.00011 0.00000 0.08565 0.08552 0.88713 D7 -1.36142 -0.00008 0.00000 0.08315 0.08306 -1.27836 D8 0.78971 0.00009 0.00000 0.08057 0.08066 0.87036 D9 2.78731 -0.00016 0.00000 0.07777 0.07775 2.86506 D10 -1.00019 -0.00044 0.00000 -0.02576 -0.02535 -1.02554 D11 1.99701 -0.00085 0.00000 -0.05813 -0.05787 1.93914 D12 -2.92890 -0.00067 0.00000 -0.03070 -0.03048 -2.95939 D13 0.06829 -0.00108 0.00000 -0.06307 -0.06300 0.00529 D14 0.60571 0.00013 0.00000 -0.01389 -0.01389 0.59182 D15 -2.68028 -0.00029 0.00000 -0.04627 -0.04641 -2.72669 D16 0.16074 0.00070 0.00000 -0.09265 -0.09313 0.06761 D17 1.90410 0.00073 0.00000 -0.06745 -0.06784 1.83626 D18 -1.67143 0.00049 0.00000 -0.06751 -0.06753 -1.73896 D19 -1.64378 -0.00009 0.00000 -0.08161 -0.08167 -1.72545 D20 0.09958 -0.00006 0.00000 -0.05641 -0.05638 0.04320 D21 2.80724 -0.00029 0.00000 -0.05646 -0.05607 2.75116 D22 1.91078 0.00004 0.00000 -0.07340 -0.07390 1.83688 D23 -2.62905 0.00007 0.00000 -0.04820 -0.04861 -2.67765 D24 0.07861 -0.00016 0.00000 -0.04826 -0.04830 0.03031 D25 -1.05988 0.00192 0.00000 0.09417 0.09423 -0.96565 D26 1.07803 0.00057 0.00000 0.08045 0.08063 1.15866 D27 3.05418 0.00087 0.00000 0.08420 0.08433 3.13850 D28 3.08870 0.00105 0.00000 0.08436 0.08415 -3.11033 D29 -1.05657 -0.00030 0.00000 0.07064 0.07055 -0.98603 D30 0.91957 0.00000 0.00000 0.07438 0.07425 0.99382 D31 1.09131 0.00151 0.00000 0.08931 0.08918 1.18049 D32 -3.05396 0.00016 0.00000 0.07559 0.07557 -2.97839 D33 -1.07781 0.00046 0.00000 0.07934 0.07927 -0.99854 D34 1.06668 0.00008 0.00000 -0.01516 -0.01545 1.05123 D35 -1.89291 -0.00007 0.00000 -0.01378 -0.01390 -1.90680 D36 -0.58741 0.00030 0.00000 0.00551 0.00541 -0.58199 D37 2.73619 0.00016 0.00000 0.00689 0.00696 2.74316 D38 2.97246 0.00051 0.00000 0.00807 0.00782 2.98028 D39 0.01288 0.00036 0.00000 0.00945 0.00937 0.02225 D40 0.01252 -0.00005 0.00000 -0.00849 -0.00838 0.00414 D41 -2.98695 0.00038 0.00000 0.02321 0.02342 -2.96354 D42 2.97419 0.00022 0.00000 -0.00867 -0.00877 2.96542 D43 -0.02529 0.00065 0.00000 0.02303 0.02302 -0.00226 Item Value Threshold Converged? Maximum Force 0.007360 0.000450 NO RMS Force 0.001180 0.000300 NO Maximum Displacement 0.156539 0.001800 NO RMS Displacement 0.045777 0.001200 NO Predicted change in Energy=-7.103613D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407259 -1.407623 0.489446 2 6 0 1.464222 -0.699519 -0.220702 3 6 0 1.455243 0.681056 -0.286119 4 6 0 -0.367431 1.414073 0.477491 5 6 0 -1.249787 0.717724 -0.323878 6 6 0 -1.267157 -0.692738 -0.318901 7 1 0 -0.300163 -2.478095 0.375171 8 1 0 1.967954 -1.213356 0.588257 9 1 0 1.983829 1.278951 0.445968 10 1 0 -0.066155 1.039463 1.451078 11 1 0 -1.821241 1.239564 -1.091039 12 1 0 -1.853172 -1.205530 -1.081219 13 1 0 -0.243793 2.483912 0.373018 14 1 0 1.286540 1.183860 -1.231220 15 1 0 1.331284 -1.297477 -1.113920 16 1 0 -0.104448 -1.044596 1.466294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.123243 0.000000 3 C 2.903962 1.382153 0.000000 4 C 2.822002 2.882654 2.107737 0.000000 5 C 2.426612 3.063505 2.705542 1.380452 0.000000 6 C 1.379822 2.733152 3.049565 2.425366 1.410577 7 H 1.081868 2.575160 3.674097 3.894093 3.406422 8 H 2.385192 1.082677 2.148535 3.517055 3.861983 9 H 3.596786 2.151461 1.082974 2.355350 3.371040 10 H 2.651286 2.856740 2.336871 1.085804 2.157538 11 H 3.391883 3.913029 3.419821 2.145764 1.089684 12 H 2.144410 3.464338 3.890630 3.391065 2.153263 13 H 3.896706 3.661154 2.563489 1.082015 2.148746 14 H 3.541952 2.144722 1.083738 2.389207 2.733771 15 H 2.367583 1.083082 2.148305 3.573615 3.368550 16 H 1.085226 2.329326 2.912295 2.663070 2.760849 6 7 8 9 10 6 C 0.000000 7 H 2.145766 0.000000 8 H 3.399989 2.605633 0.000000 9 H 3.878336 4.397388 2.496416 0.000000 10 H 2.752408 3.685858 3.155512 2.295656 0.000000 11 H 2.153368 4.276030 4.816103 4.103961 3.095597 12 H 1.089724 2.480389 4.169918 4.819494 3.827003 13 H 3.408391 4.962327 4.313692 2.533683 1.811132 14 H 3.297773 4.302095 3.085687 1.818849 3.007549 15 H 2.783821 2.504570 1.819294 3.081728 3.740768 16 H 2.159309 1.812118 2.257052 3.286463 2.084467 11 12 13 14 15 11 H 0.000000 12 H 2.445322 0.000000 13 H 2.486002 4.279823 0.000000 14 H 3.111439 3.948350 2.570142 0.000000 15 H 4.046667 3.185951 4.357838 2.484511 0.000000 16 H 3.834673 3.094149 3.696625 3.765294 2.963576 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 -0.425713 -1.408389 0.494863 2 6 0 1.449043 -0.725181 -0.230864 3 6 0 1.465216 0.656120 -0.276620 4 6 0 -0.332851 1.411952 0.522271 5 6 0 -1.238905 0.743800 -0.276658 6 6 0 -1.282798 -0.666016 -0.291392 7 1 0 -0.340370 -2.478916 0.363998 8 1 0 1.953858 -1.259923 0.563743 9 1 0 2.014804 1.233444 0.456513 10 1 0 -0.025594 1.017806 1.486228 11 1 0 -1.810709 1.287206 -1.028431 12 1 0 -1.888603 -1.156754 -1.052756 13 1 0 -0.190483 2.480690 0.431250 14 1 0 1.293296 1.175541 -1.212105 15 1 0 1.292823 -1.307631 -1.130538 16 1 0 -0.102968 -1.065179 1.472492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3996657 3.8618369 2.4530207 Standard basis: VSTO-6G (5D, 7F) 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 144.0227465681 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003882 0.001962 -0.001573 Ang= 0.53 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) = 0.112937512717 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0054 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 0.000034349 0.000225309 -0.000058682 2 6 -0.000251973 0.000284147 -0.000186226 3 6 -0.000112431 -0.000380430 0.000195618 4 6 -0.000130190 -0.000241279 -0.000251750 5 6 0.000060486 0.000400789 0.000170395 6 6 0.000207911 -0.000479337 0.000181214 7 1 -0.000022414 -0.000039810 0.000266064 8 1 0.000070003 -0.000048014 -0.000183991 9 1 -0.000131416 -0.000195037 0.000134833 10 1 0.000121167 0.000127867 0.000017823 11 1 -0.000047530 0.000029449 0.000094245 12 1 0.000201679 0.000022831 -0.000229083 13 1 -0.000001658 -0.000100436 -0.000194922 14 1 0.000158213 0.000198862 0.000102748 15 1 -0.000175212 0.000091794 0.000013307 16 1 0.000019015 0.000103296 -0.000071592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479337 RMS 0.000180898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431610 RMS 0.000108248 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08333 0.00165 0.00914 0.00990 0.01195 Eigenvalues --- 0.01689 0.02062 0.02169 0.02666 0.02729 Eigenvalues --- 0.02960 0.03138 0.03659 0.04108 0.04393 Eigenvalues --- 0.04882 0.04936 0.05669 0.06049 0.07110 Eigenvalues --- 0.07438 0.08212 0.09387 0.10328 0.11699 Eigenvalues --- 0.11876 0.12948 0.13162 0.27158 0.27259 Eigenvalues --- 0.27318 0.27678 0.28423 0.28664 0.29182 Eigenvalues --- 0.29528 0.29978 0.30567 0.50629 0.87216 Eigenvalues --- 0.91826 1.40161 Eigenvectors required to have negative eigenvalues: R8 R1 D23 D37 D36 1 0.66844 0.55724 -0.19099 0.16950 0.15624 D21 A20 D14 D17 D22 1 0.15072 -0.10959 -0.09928 -0.09765 -0.09441 RFO step: Lambda0=5.531838624D-07 Lambda=-1.65791216D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03093348 RMS(Int)= 0.00052447 Iteration 2 RMS(Cart)= 0.00065669 RMS(Int)= 0.00017781 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00017781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01235 -0.00023 0.00000 -0.01052 -0.01058 4.00177 R2 2.60749 -0.00024 0.00000 -0.00155 -0.00150 2.60598 R3 2.04443 0.00001 0.00000 0.00023 0.00023 2.04466 R4 2.05078 -0.00002 0.00000 -0.00007 -0.00007 2.05071 R5 2.61189 -0.00043 0.00000 0.00023 0.00011 2.61200 R6 2.04596 -0.00008 0.00000 -0.00013 -0.00013 2.04583 R7 2.04673 -0.00004 0.00000 -0.00041 -0.00041 2.04632 R8 3.98305 -0.00024 0.00000 0.00920 0.00918 3.99222 R9 2.04652 -0.00008 0.00000 -0.00042 -0.00042 2.04611 R10 2.04797 -0.00002 0.00000 -0.00130 -0.00130 2.04666 R11 2.60868 -0.00033 0.00000 -0.00181 -0.00172 2.60695 R12 2.05187 0.00001 0.00000 -0.00073 -0.00073 2.05114 R13 2.04471 -0.00008 0.00000 -0.00053 -0.00053 2.04419 R14 2.66560 0.00026 0.00000 0.00200 0.00212 2.66772 R15 2.05921 -0.00003 0.00000 -0.00067 -0.00067 2.05854 R16 2.05928 0.00004 0.00000 0.00063 0.00063 2.05991 A1 1.75237 -0.00016 0.00000 -0.01278 -0.01317 1.73920 A2 1.77972 0.00006 0.00000 0.00243 0.00269 1.78241 A3 1.51432 0.00009 0.00000 0.01242 0.01246 1.52678 A4 2.10884 0.00003 0.00000 0.00213 0.00221 2.11104 A5 2.12693 0.00003 0.00000 -0.00061 -0.00059 2.12634 A6 1.98062 -0.00005 0.00000 -0.00190 -0.00195 1.97867 A7 1.92114 0.00004 0.00000 -0.00279 -0.00365 1.91749 A8 1.57271 -0.00003 0.00000 -0.01300 -0.01266 1.56005 A9 1.55432 -0.00001 0.00000 0.01544 0.01580 1.57012 A10 2.10882 -0.00005 0.00000 0.00065 0.00067 2.10950 A11 2.10788 0.00005 0.00000 0.00026 0.00028 2.10816 A12 1.99466 0.00000 0.00000 -0.00071 -0.00068 1.99398 A13 1.91330 0.00006 0.00000 0.00487 0.00406 1.91736 A14 2.11331 -0.00009 0.00000 -0.00586 -0.00582 2.10749 A15 2.10100 0.00011 0.00000 0.00696 0.00700 2.10800 A16 1.55596 0.00003 0.00000 0.00542 0.00579 1.56175 A17 1.59077 -0.00011 0.00000 -0.01830 -0.01794 1.57284 A18 1.99255 -0.00001 0.00000 0.00202 0.00199 1.99454 A19 1.73857 -0.00003 0.00000 0.00635 0.00605 1.74462 A20 1.53571 -0.00003 0.00000 -0.01193 -0.01193 1.52378 A21 1.78244 -0.00002 0.00000 -0.00505 -0.00482 1.77762 A22 2.12214 0.00006 0.00000 0.00480 0.00479 2.12694 A23 2.11267 -0.00002 0.00000 -0.00304 -0.00298 2.10969 A24 1.97795 0.00000 0.00000 0.00235 0.00228 1.98022 A25 2.10623 -0.00012 0.00000 -0.00180 -0.00189 2.10435 A26 2.09708 0.00001 0.00000 0.00034 0.00039 2.09747 A27 2.06562 0.00010 0.00000 0.00123 0.00126 2.06688 A28 2.10883 0.00004 0.00000 -0.00042 -0.00056 2.10827 A29 2.09572 0.00000 0.00000 0.00144 0.00150 2.09722 A30 2.06540 -0.00004 0.00000 -0.00197 -0.00193 2.06347 D1 0.84775 0.00016 0.00000 0.06305 0.06296 0.91071 D2 2.99647 0.00010 0.00000 0.05740 0.05740 3.05388 D3 -1.29202 0.00010 0.00000 0.05683 0.05673 -1.23529 D4 3.02691 0.00015 0.00000 0.06133 0.06129 3.08820 D5 -1.10756 0.00009 0.00000 0.05568 0.05574 -1.05182 D6 0.88713 0.00009 0.00000 0.05512 0.05506 0.94220 D7 -1.27836 0.00012 0.00000 0.06203 0.06202 -1.21633 D8 0.87036 0.00006 0.00000 0.05638 0.05647 0.92683 D9 2.86506 0.00006 0.00000 0.05581 0.05579 2.92085 D10 -1.02554 -0.00010 0.00000 -0.02071 -0.02045 -1.04599 D11 1.93914 -0.00013 0.00000 -0.02724 -0.02711 1.91203 D12 -2.95939 -0.00007 0.00000 -0.01557 -0.01540 -2.97479 D13 0.00529 -0.00011 0.00000 -0.02210 -0.02205 -0.01676 D14 0.59182 -0.00009 0.00000 -0.01403 -0.01399 0.57783 D15 -2.72669 -0.00012 0.00000 -0.02056 -0.02064 -2.74733 D16 0.06761 -0.00014 0.00000 -0.06761 -0.06762 -0.00001 D17 1.83626 -0.00011 0.00000 -0.06025 -0.06036 1.77589 D18 -1.73896 -0.00009 0.00000 -0.05134 -0.05123 -1.79019 D19 -1.72545 -0.00010 0.00000 -0.04948 -0.04938 -1.77483 D20 0.04320 -0.00007 0.00000 -0.04213 -0.04213 0.00107 D21 2.75116 -0.00006 0.00000 -0.03321 -0.03299 2.71817 D22 1.83688 -0.00010 0.00000 -0.04987 -0.04999 1.78690 D23 -2.67765 -0.00007 0.00000 -0.04251 -0.04273 -2.72038 D24 0.03031 -0.00005 0.00000 -0.03360 -0.03360 -0.00328 D25 -0.96565 0.00000 0.00000 0.05446 0.05451 -0.91114 D26 1.15866 0.00005 0.00000 0.05762 0.05762 1.21628 D27 3.13850 0.00004 0.00000 0.05714 0.05717 -3.08751 D28 -3.11033 0.00007 0.00000 0.05752 0.05751 -3.05282 D29 -0.98603 0.00012 0.00000 0.06068 0.06062 -0.92540 D30 0.99382 0.00012 0.00000 0.06020 0.06018 1.05400 D31 1.18049 0.00009 0.00000 0.05528 0.05533 1.23583 D32 -2.97839 0.00013 0.00000 0.05845 0.05844 -2.91994 D33 -0.99854 0.00013 0.00000 0.05796 0.05800 -0.94054 D34 1.05123 -0.00002 0.00000 -0.01048 -0.01072 1.04051 D35 -1.90680 -0.00001 0.00000 -0.00918 -0.00930 -1.91611 D36 -0.58199 0.00002 0.00000 -0.00123 -0.00128 -0.58327 D37 2.74316 0.00004 0.00000 0.00007 0.00014 2.74329 D38 2.98028 -0.00008 0.00000 -0.01347 -0.01363 2.96666 D39 0.02225 -0.00007 0.00000 -0.01217 -0.01221 0.01004 D40 0.00414 0.00007 0.00000 0.00252 0.00252 0.00667 D41 -2.96354 0.00010 0.00000 0.00861 0.00872 -2.95482 D42 2.96542 0.00005 0.00000 0.00116 0.00105 2.96647 D43 -0.00226 0.00008 0.00000 0.00724 0.00724 0.00498 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.102451 0.001800 NO RMS Displacement 0.030948 0.001200 NO Predicted change in Energy=-9.000055D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399643 -1.399999 0.507004 2 6 0 1.452590 -0.703480 -0.247001 3 6 0 1.461994 0.678565 -0.266282 4 6 0 -0.376147 1.418958 0.465913 5 6 0 -1.252601 0.711571 -0.330681 6 6 0 -1.260494 -0.699981 -0.311913 7 1 0 -0.293344 -2.472843 0.415342 8 1 0 1.963486 -1.251521 0.534454 9 1 0 1.981951 1.239394 0.500183 10 1 0 -0.072829 1.059170 1.444013 11 1 0 -1.824332 1.223042 -1.104093 12 1 0 -1.835611 -1.222568 -1.076356 13 1 0 -0.250987 2.486240 0.341823 14 1 0 1.314252 1.220953 -1.192014 15 1 0 1.294333 -1.269445 -1.156526 16 1 0 -0.094150 -1.018391 1.475860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.117647 0.000000 3 C 2.895530 1.382212 0.000000 4 C 2.819355 2.890894 2.112594 0.000000 5 C 2.426516 3.054084 2.715559 1.379540 0.000000 6 C 1.379026 2.713863 3.051953 2.424250 1.411699 7 H 1.081987 2.572475 3.671130 3.893011 3.408404 8 H 2.367949 1.082606 2.148931 3.551062 3.865929 9 H 3.555057 2.147851 1.082752 2.365173 3.381014 10 H 2.651849 2.879820 2.329303 1.085416 2.159219 11 H 3.392007 3.896705 3.434868 2.144887 1.089332 12 H 2.144881 3.430677 3.891622 3.389143 2.153328 13 H 3.892588 3.663769 2.563550 1.081737 2.145913 14 H 3.562792 2.148402 1.083047 2.376001 2.755014 15 H 2.377799 1.082865 2.148345 3.556729 3.330663 16 H 1.085188 2.336626 2.887266 2.653335 2.756514 6 7 8 9 10 6 C 0.000000 7 H 2.146466 0.000000 8 H 3.378547 2.568871 0.000000 9 H 3.864469 4.354867 2.491219 0.000000 10 H 2.754712 3.685364 3.211413 2.268351 0.000000 11 H 2.154874 4.279272 4.812054 4.130588 3.096362 12 H 1.090059 2.483332 4.126583 4.808379 3.829619 13 H 3.405655 4.959809 4.348777 2.562366 1.811931 14 H 3.330749 4.337291 3.084692 1.819256 2.983087 15 H 2.750418 2.537647 1.818653 3.084116 3.748917 16 H 2.158211 1.811024 2.274744 3.218654 2.077915 11 12 13 14 15 11 H 0.000000 12 H 2.445793 0.000000 13 H 2.482288 4.275222 0.000000 14 H 3.139816 3.988209 2.530530 0.000000 15 H 3.992657 3.131321 4.328768 2.490730 0.000000 16 H 3.830628 3.096478 3.686879 3.757101 2.986698 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 -0.393852 -1.407783 0.510843 2 6 0 1.450042 -0.702489 -0.255344 3 6 0 1.461234 0.679677 -0.254180 4 6 0 -0.366732 1.411441 0.511402 5 6 0 -1.253894 0.717119 -0.284833 6 6 0 -1.263624 -0.694545 -0.286967 7 1 0 -0.290253 -2.479279 0.401939 8 1 0 1.969652 -1.262760 0.511557 9 1 0 1.991343 1.228363 0.514117 10 1 0 -0.052006 1.036739 1.480254 11 1 0 -1.834288 1.240783 -1.043492 12 1 0 -1.848809 -1.204953 -1.051998 13 1 0 -0.241536 2.480291 0.401677 14 1 0 1.302980 1.235979 -1.169863 15 1 0 1.279849 -1.254644 -1.171180 16 1 0 -0.075978 -1.041037 1.481454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3975138 3.8698585 2.4583756 Standard basis: VSTO-6G (5D, 7F) 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 144.0702272428 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000666 0.000383 -0.009092 Ang= 1.05 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) = 0.112869325384 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 1.0054 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 -0.000346972 -0.000276601 -0.000085009 2 6 0.000221774 0.001036279 0.000070837 3 6 0.000408758 -0.001250824 0.000115137 4 6 -0.000315546 0.000331351 -0.000208975 5 6 0.000407626 -0.000308791 0.000225835 6 6 -0.000610409 0.000098973 -0.000329328 7 1 0.000085683 0.000032511 -0.000004995 8 1 0.000146718 -0.000056847 -0.000023627 9 1 0.000207908 0.000156221 -0.000095098 10 1 -0.000179615 0.000035350 0.000118260 11 1 -0.000081479 -0.000032622 -0.000055872 12 1 -0.000027972 -0.000017581 0.000211610 13 1 -0.000113732 0.000239677 0.000233213 14 1 0.000044189 -0.000101616 -0.000095407 15 1 0.000079621 0.000058167 -0.000171623 16 1 0.000073448 0.000056353 0.000095042 ------------------------------------------------------------------- Cartesian Forces: Max 0.001250824 RMS 0.000307918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000826567 RMS 0.000163549 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 17 18 19 20 21 22 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08455 0.00172 0.00881 0.01049 0.01119 Eigenvalues --- 0.01840 0.02062 0.02217 0.02669 0.02740 Eigenvalues --- 0.02974 0.03133 0.03812 0.04363 0.04394 Eigenvalues --- 0.04888 0.04971 0.05755 0.06067 0.07109 Eigenvalues --- 0.07517 0.08235 0.09372 0.10316 0.11793 Eigenvalues --- 0.11901 0.12955 0.13139 0.27163 0.27265 Eigenvalues --- 0.27325 0.27674 0.28422 0.28663 0.29183 Eigenvalues --- 0.29529 0.29988 0.30564 0.50602 0.87166 Eigenvalues --- 0.91791 1.39531 Eigenvectors required to have negative eigenvalues: R8 R1 D23 D37 D21 1 -0.65133 -0.56711 0.19753 -0.17518 -0.15899 D36 D14 A20 D15 D17 1 -0.15384 0.12079 0.10989 0.10392 0.10389 RFO step: Lambda0=4.527694224D-06 Lambda=-2.28519088D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00329690 RMS(Int)= 0.00000792 Iteration 2 RMS(Cart)= 0.00000882 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00177 0.00049 0.00000 -0.00523 -0.00523 3.99654 R2 2.60598 0.00018 0.00000 0.00116 0.00116 2.60715 R3 2.04466 -0.00002 0.00000 -0.00015 -0.00015 2.04451 R4 2.05071 0.00013 0.00000 0.00074 0.00074 2.05144 R5 2.61200 -0.00083 0.00000 -0.00001 -0.00001 2.61199 R6 2.04583 0.00008 0.00000 0.00044 0.00044 2.04627 R7 2.04632 0.00010 0.00000 0.00090 0.00090 2.04722 R8 3.99222 0.00074 0.00000 0.00422 0.00422 3.99644 R9 2.04611 0.00011 0.00000 0.00004 0.00004 2.04615 R10 2.04666 0.00002 0.00000 0.00058 0.00058 2.04724 R11 2.60695 0.00009 0.00000 0.00047 0.00047 2.60743 R12 2.05114 0.00004 0.00000 0.00039 0.00039 2.05153 R13 2.04419 0.00020 0.00000 0.00036 0.00036 2.04454 R14 2.66772 -0.00011 0.00000 -0.00122 -0.00122 2.66650 R15 2.05854 0.00007 0.00000 0.00070 0.00070 2.05924 R16 2.05991 -0.00013 0.00000 -0.00082 -0.00082 2.05910 A1 1.73920 0.00017 0.00000 0.00507 0.00507 1.74427 A2 1.78241 -0.00002 0.00000 -0.00176 -0.00176 1.78065 A3 1.52678 -0.00019 0.00000 -0.00137 -0.00137 1.52541 A4 2.11104 -0.00002 0.00000 0.00007 0.00007 2.11112 A5 2.12634 0.00002 0.00000 -0.00095 -0.00095 2.12539 A6 1.97867 0.00001 0.00000 -0.00007 -0.00008 1.97859 A7 1.91749 0.00007 0.00000 0.00025 0.00024 1.91773 A8 1.56005 0.00005 0.00000 0.00386 0.00386 1.56391 A9 1.57012 0.00002 0.00000 0.00172 0.00173 1.57185 A10 2.10950 0.00001 0.00000 0.00033 0.00033 2.10982 A11 2.10816 -0.00009 0.00000 -0.00184 -0.00185 2.10631 A12 1.99398 0.00003 0.00000 -0.00080 -0.00081 1.99317 A13 1.91736 0.00007 0.00000 0.00069 0.00069 1.91805 A14 2.10749 0.00010 0.00000 0.00234 0.00234 2.10983 A15 2.10800 -0.00014 0.00000 -0.00250 -0.00250 2.10549 A16 1.56175 0.00001 0.00000 0.00248 0.00248 1.56423 A17 1.57284 0.00005 0.00000 -0.00057 -0.00057 1.57227 A18 1.99454 -0.00001 0.00000 -0.00094 -0.00094 1.99360 A19 1.74462 -0.00006 0.00000 -0.00017 -0.00017 1.74445 A20 1.52378 0.00007 0.00000 0.00208 0.00209 1.52587 A21 1.77762 0.00021 0.00000 0.00345 0.00345 1.78107 A22 2.12694 -0.00010 0.00000 -0.00224 -0.00225 2.12469 A23 2.10969 0.00006 0.00000 0.00163 0.00162 2.11131 A24 1.98022 -0.00005 0.00000 -0.00155 -0.00156 1.97866 A25 2.10435 0.00026 0.00000 0.00292 0.00292 2.10726 A26 2.09747 -0.00003 0.00000 -0.00074 -0.00074 2.09672 A27 2.06688 -0.00022 0.00000 -0.00155 -0.00155 2.06533 A28 2.10827 -0.00022 0.00000 -0.00133 -0.00134 2.10694 A29 2.09722 0.00003 0.00000 -0.00051 -0.00051 2.09671 A30 2.06347 0.00018 0.00000 0.00213 0.00214 2.06561 D1 0.91071 -0.00003 0.00000 -0.00205 -0.00206 0.90865 D2 3.05388 0.00001 0.00000 0.00000 -0.00001 3.05387 D3 -1.23529 0.00004 0.00000 -0.00085 -0.00085 -1.23614 D4 3.08820 0.00001 0.00000 -0.00068 -0.00068 3.08752 D5 -1.05182 0.00005 0.00000 0.00137 0.00137 -1.05045 D6 0.94220 0.00008 0.00000 0.00053 0.00053 0.94273 D7 -1.21633 -0.00003 0.00000 -0.00113 -0.00113 -1.21746 D8 0.92683 0.00002 0.00000 0.00092 0.00092 0.92775 D9 2.92085 0.00004 0.00000 0.00008 0.00008 2.92093 D10 -1.04599 0.00019 0.00000 0.00506 0.00506 -1.04093 D11 1.91203 0.00012 0.00000 0.00712 0.00712 1.91915 D12 -2.97479 0.00010 0.00000 0.00363 0.00363 -2.97116 D13 -0.01676 0.00004 0.00000 0.00570 0.00569 -0.01107 D14 0.57783 0.00008 0.00000 0.00643 0.00643 0.58426 D15 -2.74733 0.00001 0.00000 0.00849 0.00849 -2.73884 D16 -0.00001 0.00003 0.00000 -0.00013 -0.00013 -0.00014 D17 1.77589 0.00014 0.00000 0.00463 0.00463 1.78052 D18 -1.79019 -0.00001 0.00000 0.00137 0.00137 -1.78882 D19 -1.77483 -0.00009 0.00000 -0.00535 -0.00535 -1.78018 D20 0.00107 0.00003 0.00000 -0.00059 -0.00059 0.00048 D21 2.71817 -0.00012 0.00000 -0.00385 -0.00385 2.71432 D22 1.78690 0.00005 0.00000 0.00130 0.00130 1.78820 D23 -2.72038 0.00017 0.00000 0.00606 0.00606 -2.71432 D24 -0.00328 0.00002 0.00000 0.00280 0.00280 -0.00048 D25 -0.91114 0.00015 0.00000 0.00316 0.00317 -0.90797 D26 1.21628 0.00006 0.00000 0.00125 0.00125 1.21752 D27 -3.08751 0.00003 0.00000 0.00023 0.00023 -3.08727 D28 -3.05282 0.00002 0.00000 -0.00058 -0.00058 -3.05340 D29 -0.92540 -0.00007 0.00000 -0.00250 -0.00250 -0.92790 D30 1.05400 -0.00010 0.00000 -0.00352 -0.00352 1.05049 D31 1.23583 0.00003 0.00000 0.00036 0.00036 1.23619 D32 -2.91994 -0.00006 0.00000 -0.00156 -0.00156 -2.92150 D33 -0.94054 -0.00009 0.00000 -0.00258 -0.00258 -0.94312 D34 1.04051 -0.00010 0.00000 -0.00089 -0.00089 1.03963 D35 -1.91611 -0.00013 0.00000 -0.00474 -0.00474 -1.92085 D36 -0.58327 -0.00013 0.00000 -0.00280 -0.00280 -0.58607 D37 2.74329 -0.00016 0.00000 -0.00665 -0.00665 2.73664 D38 2.96666 0.00014 0.00000 0.00392 0.00392 2.97058 D39 0.01004 0.00011 0.00000 0.00007 0.00007 0.01010 D40 0.00667 -0.00015 0.00000 -0.00578 -0.00578 0.00089 D41 -2.95482 -0.00007 0.00000 -0.00754 -0.00754 -2.96237 D42 2.96647 -0.00010 0.00000 -0.00192 -0.00192 2.96455 D43 0.00498 -0.00002 0.00000 -0.00368 -0.00369 0.00130 Item Value Threshold Converged? Maximum Force 0.000827 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.014527 0.001800 NO RMS Displacement 0.003296 0.001200 NO Predicted change in Energy=-9.167574D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398378 -1.399663 0.503930 2 6 0 1.453403 -0.704821 -0.244943 3 6 0 1.463868 0.677215 -0.263997 4 6 0 -0.376868 1.421000 0.464676 5 6 0 -1.252558 0.711342 -0.331171 6 6 0 -1.262998 -0.699542 -0.311959 7 1 0 -0.290972 -2.472196 0.410856 8 1 0 1.966255 -1.253845 0.534859 9 1 0 1.985478 1.239662 0.500187 10 1 0 -0.077589 1.062789 1.444826 11 1 0 -1.826324 1.222322 -1.103919 12 1 0 -1.843298 -1.223077 -1.071201 13 1 0 -0.253439 2.488829 0.341915 14 1 0 1.316977 1.217665 -1.191354 15 1 0 1.297779 -1.269090 -1.156539 16 1 0 -0.092870 -1.018923 1.473558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114878 0.000000 3 C 2.893284 1.382207 0.000000 4 C 2.821018 2.893539 2.114826 0.000000 5 C 2.425564 3.055353 2.717471 1.379790 0.000000 6 C 1.379642 2.717233 3.055087 2.425919 1.411053 7 H 1.081908 2.568371 3.667926 3.894516 3.407370 8 H 2.369327 1.082837 2.149315 3.556676 3.869461 9 H 3.556518 2.149264 1.082775 2.369562 3.384547 10 H 2.655534 2.885083 2.333417 1.085622 2.158293 11 H 3.391020 3.899786 3.439182 2.144968 1.089701 12 H 2.144764 3.437954 3.898722 3.391235 2.153740 13 H 3.894564 3.668394 2.568700 1.081926 2.147264 14 H 3.559050 2.147152 1.083354 2.377581 2.756591 15 H 2.377216 1.083340 2.147631 3.559405 3.332802 16 H 1.085577 2.332995 2.884340 2.655508 2.756037 6 7 8 9 10 6 C 0.000000 7 H 2.146998 0.000000 8 H 3.384144 2.568041 0.000000 9 H 3.869456 4.355238 2.493822 0.000000 10 H 2.756319 3.689275 3.220580 2.275934 0.000000 11 H 2.153625 4.278004 4.816706 4.135613 3.095097 12 H 1.089626 2.483245 4.134377 4.816001 3.830574 13 H 3.407707 4.961646 4.355672 2.568700 1.811332 14 H 3.332460 4.332165 3.083786 1.818980 2.986343 15 H 2.755954 2.535414 1.818769 3.084073 3.754517 16 H 2.158535 1.811238 2.275158 3.219967 2.081967 11 12 13 14 15 11 H 0.000000 12 H 2.445677 0.000000 13 H 2.483635 4.278176 0.000000 14 H 3.144520 3.994871 2.536332 0.000000 15 H 3.996239 3.142574 4.332851 2.487072 0.000000 16 H 3.830331 3.095396 3.689271 3.753899 2.985616 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 -0.378433 -1.410654 0.509599 2 6 0 1.457386 -0.689865 -0.253904 3 6 0 1.456103 0.692342 -0.253931 4 6 0 -0.380905 1.410363 0.509179 5 6 0 -1.261166 0.704301 -0.284823 6 6 0 -1.259615 -0.706751 -0.285039 7 1 0 -0.263358 -2.480854 0.400257 8 1 0 1.985108 -1.245183 0.511385 9 1 0 1.983131 1.248638 0.511038 10 1 0 -0.065654 1.041262 1.480238 11 1 0 -1.849383 1.220966 -1.042784 12 1 0 -1.845584 -1.224707 -1.043753 13 1 0 -0.268004 2.480790 0.399619 14 1 0 1.292408 1.244227 -1.171689 15 1 0 1.294356 -1.242844 -1.171107 16 1 0 -0.063239 -1.040703 1.480304 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3986327 3.8654416 2.4548000 Standard basis: VSTO-6G (5D, 7F) 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 144.0386219806 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000487 -0.000205 -0.004798 Ang= 0.55 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) = 0.112860770783 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0054 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 0.000201852 -0.000058225 0.000068517 2 6 -0.000079002 0.000386633 0.000074599 3 6 -0.000076048 -0.000443013 -0.000026079 4 6 0.000072871 -0.000083394 0.000060364 5 6 -0.000082627 0.000033867 -0.000052051 6 6 -0.000091023 0.000096696 -0.000001869 7 1 -0.000020073 -0.000021708 0.000018538 8 1 0.000001451 0.000022212 -0.000027735 9 1 -0.000013026 0.000000668 -0.000012002 10 1 0.000057997 0.000004208 -0.000045837 11 1 0.000057399 -0.000005073 -0.000044136 12 1 -0.000011056 0.000006717 -0.000038862 13 1 -0.000020870 -0.000011291 0.000000344 14 1 -0.000005688 -0.000011044 0.000035595 15 1 0.000016366 0.000074874 0.000007012 16 1 -0.000008523 0.000007873 -0.000016399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443013 RMS 0.000100064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463845 RMS 0.000058153 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 17 18 19 20 21 22 23 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08435 0.00172 0.00849 0.00925 0.01049 Eigenvalues --- 0.01957 0.02061 0.02194 0.02670 0.02734 Eigenvalues --- 0.03002 0.03130 0.03815 0.04369 0.04466 Eigenvalues --- 0.04901 0.05022 0.05887 0.06144 0.07109 Eigenvalues --- 0.07639 0.08230 0.09357 0.10338 0.11837 Eigenvalues --- 0.11999 0.12966 0.13144 0.27165 0.27266 Eigenvalues --- 0.27329 0.27680 0.28421 0.28660 0.29184 Eigenvalues --- 0.29531 0.29988 0.30562 0.50565 0.87211 Eigenvalues --- 0.91798 1.38629 Eigenvectors required to have negative eigenvalues: R8 R1 D23 D37 D21 1 -0.63818 -0.57659 0.20029 -0.17734 -0.16068 D36 D14 D15 A20 D17 1 -0.15346 0.12992 0.11254 0.10899 0.10106 RFO step: Lambda0=7.047441831D-08 Lambda=-7.59322476D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051578 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99654 -0.00005 0.00000 -0.00007 -0.00007 3.99647 R2 2.60715 0.00014 0.00000 0.00014 0.00014 2.60729 R3 2.04451 0.00002 0.00000 0.00008 0.00008 2.04460 R4 2.05144 -0.00001 0.00000 -0.00004 -0.00004 2.05141 R5 2.61199 -0.00046 0.00000 -0.00030 -0.00030 2.61169 R6 2.04627 -0.00003 0.00000 -0.00003 -0.00003 2.04623 R7 2.04722 -0.00005 0.00000 0.00001 0.00001 2.04723 R8 3.99644 -0.00010 0.00000 0.00005 0.00005 3.99650 R9 2.04615 -0.00001 0.00000 -0.00002 -0.00002 2.04612 R10 2.04724 -0.00004 0.00000 -0.00007 -0.00007 2.04717 R11 2.60743 0.00000 0.00000 -0.00005 -0.00005 2.60738 R12 2.05153 -0.00003 0.00000 -0.00016 -0.00016 2.05137 R13 2.04454 -0.00001 0.00000 -0.00004 -0.00004 2.04451 R14 2.66650 -0.00005 0.00000 0.00014 0.00014 2.66664 R15 2.05924 0.00000 0.00000 -0.00006 -0.00006 2.05918 R16 2.05910 0.00003 0.00000 0.00008 0.00008 2.05918 A1 1.74427 -0.00004 0.00000 -0.00015 -0.00015 1.74412 A2 1.78065 0.00005 0.00000 0.00057 0.00057 1.78121 A3 1.52541 0.00000 0.00000 0.00018 0.00018 1.52559 A4 2.11112 -0.00001 0.00000 -0.00014 -0.00014 2.11098 A5 2.12539 0.00000 0.00000 -0.00008 -0.00008 2.12532 A6 1.97859 0.00000 0.00000 -0.00001 -0.00001 1.97858 A7 1.91773 0.00005 0.00000 0.00004 0.00004 1.91777 A8 1.56391 -0.00002 0.00000 0.00007 0.00007 1.56398 A9 1.57185 0.00001 0.00000 0.00001 0.00001 1.57186 A10 2.10982 -0.00001 0.00000 0.00031 0.00031 2.11013 A11 2.10631 -0.00003 0.00000 -0.00021 -0.00021 2.10611 A12 1.99317 0.00002 0.00000 -0.00016 -0.00016 1.99301 A13 1.91805 0.00005 0.00000 -0.00012 -0.00012 1.91793 A14 2.10983 -0.00002 0.00000 0.00024 0.00024 2.11007 A15 2.10549 0.00002 0.00000 0.00005 0.00005 2.10554 A16 1.56423 -0.00002 0.00000 -0.00029 -0.00029 1.56394 A17 1.57227 -0.00004 0.00000 -0.00015 -0.00015 1.57212 A18 1.99360 0.00000 0.00000 -0.00007 -0.00007 1.99353 A19 1.74445 0.00000 0.00000 -0.00029 -0.00029 1.74415 A20 1.52587 -0.00004 0.00000 -0.00073 -0.00073 1.52513 A21 1.78107 0.00002 0.00000 -0.00001 -0.00001 1.78106 A22 2.12469 0.00005 0.00000 0.00034 0.00034 2.12503 A23 2.11131 -0.00004 0.00000 -0.00014 -0.00014 2.11117 A24 1.97866 0.00000 0.00000 0.00022 0.00022 1.97888 A25 2.10726 -0.00006 0.00000 -0.00046 -0.00046 2.10681 A26 2.09672 0.00002 0.00000 0.00012 0.00012 2.09685 A27 2.06533 0.00003 0.00000 0.00021 0.00021 2.06554 A28 2.10694 -0.00002 0.00000 0.00011 0.00011 2.10704 A29 2.09671 0.00003 0.00000 0.00014 0.00014 2.09685 A30 2.06561 -0.00002 0.00000 -0.00023 -0.00023 2.06538 D1 0.90865 0.00001 0.00000 -0.00008 -0.00008 0.90858 D2 3.05387 0.00000 0.00000 0.00030 0.00030 3.05416 D3 -1.23614 0.00003 0.00000 0.00013 0.00013 -1.23601 D4 3.08752 0.00000 0.00000 -0.00008 -0.00008 3.08744 D5 -1.05045 0.00000 0.00000 0.00030 0.00030 -1.05015 D6 0.94273 0.00002 0.00000 0.00013 0.00013 0.94286 D7 -1.21746 0.00001 0.00000 -0.00002 -0.00002 -1.21749 D8 0.92775 0.00000 0.00000 0.00035 0.00035 0.92810 D9 2.92093 0.00002 0.00000 0.00018 0.00018 2.92111 D10 -1.04093 0.00004 0.00000 0.00019 0.00019 -1.04075 D11 1.91915 0.00001 0.00000 0.00025 0.00025 1.91941 D12 -2.97116 0.00001 0.00000 -0.00035 -0.00035 -2.97151 D13 -0.01107 -0.00002 0.00000 -0.00029 -0.00029 -0.01136 D14 0.58426 0.00001 0.00000 0.00029 0.00029 0.58455 D15 -2.73884 -0.00002 0.00000 0.00036 0.00036 -2.73848 D16 -0.00014 -0.00001 0.00000 0.00024 0.00024 0.00010 D17 1.78052 -0.00001 0.00000 -0.00010 -0.00010 1.78043 D18 -1.78882 -0.00001 0.00000 0.00048 0.00048 -1.78834 D19 -1.78018 -0.00002 0.00000 -0.00003 -0.00003 -1.78022 D20 0.00048 -0.00001 0.00000 -0.00037 -0.00037 0.00011 D21 2.71432 -0.00002 0.00000 0.00021 0.00021 2.71453 D22 1.78820 0.00002 0.00000 0.00018 0.00018 1.78838 D23 -2.71432 0.00002 0.00000 -0.00016 -0.00016 -2.71448 D24 -0.00048 0.00001 0.00000 0.00042 0.00042 -0.00006 D25 -0.90797 -0.00005 0.00000 -0.00079 -0.00079 -0.90876 D26 1.21752 -0.00001 0.00000 -0.00059 -0.00059 1.21693 D27 -3.08727 -0.00002 0.00000 -0.00052 -0.00052 -3.08780 D28 -3.05340 -0.00004 0.00000 -0.00090 -0.00090 -3.05429 D29 -0.92790 0.00001 0.00000 -0.00070 -0.00070 -0.92860 D30 1.05049 0.00000 0.00000 -0.00063 -0.00063 1.04986 D31 1.23619 -0.00003 0.00000 -0.00083 -0.00083 1.23536 D32 -2.92150 0.00001 0.00000 -0.00063 -0.00063 -2.92213 D33 -0.94312 0.00000 0.00000 -0.00056 -0.00056 -0.94368 D34 1.03963 -0.00002 0.00000 0.00083 0.00083 1.04045 D35 -1.92085 0.00002 0.00000 0.00162 0.00162 -1.91923 D36 -0.58607 0.00002 0.00000 0.00181 0.00181 -0.58426 D37 2.73664 0.00005 0.00000 0.00260 0.00260 2.73924 D38 2.97058 -0.00001 0.00000 0.00055 0.00055 2.97113 D39 0.01010 0.00002 0.00000 0.00134 0.00134 0.01145 D40 0.00089 -0.00001 0.00000 -0.00068 -0.00068 0.00021 D41 -2.96237 0.00002 0.00000 -0.00078 -0.00078 -2.96315 D42 2.96455 -0.00004 0.00000 -0.00146 -0.00146 2.96309 D43 0.00130 -0.00001 0.00000 -0.00156 -0.00156 -0.00027 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000058 0.000300 YES Maximum Displacement 0.002437 0.001800 NO RMS Displacement 0.000516 0.001200 YES Predicted change in Energy=-3.444406D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398277 -1.399607 0.504125 2 6 0 1.453348 -0.704621 -0.244899 3 6 0 1.463683 0.677254 -0.264130 4 6 0 -0.377018 1.420744 0.465016 5 6 0 -1.252441 0.711463 -0.331419 6 6 0 -1.262915 -0.699488 -0.311874 7 1 0 -0.291323 -2.472254 0.411323 8 1 0 1.966390 -1.253777 0.534660 9 1 0 1.985123 1.240064 0.499886 10 1 0 -0.077003 1.061869 1.444606 11 1 0 -1.825034 1.222442 -1.104992 12 1 0 -1.843443 -1.222983 -1.071030 13 1 0 -0.253616 2.488600 0.342639 14 1 0 1.316267 1.217602 -1.191422 15 1 0 1.297663 -1.268835 -1.156526 16 1 0 -0.092938 -1.018807 1.473761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114842 0.000000 3 C 2.893175 1.382048 0.000000 4 C 2.820702 2.893337 2.114855 0.000000 5 C 2.425767 3.055172 2.717173 1.379766 0.000000 6 C 1.379716 2.717093 3.054838 2.425646 1.411125 7 H 1.081953 2.568857 3.668199 3.894311 3.407560 8 H 2.369356 1.082818 2.149339 3.556609 3.869513 9 H 3.556470 2.149254 1.082762 2.369297 3.384125 10 H 2.654541 2.883902 2.332686 1.085540 2.158404 11 H 3.391170 3.898862 3.438014 2.144995 1.089669 12 H 2.144950 3.438026 3.898599 3.391038 2.153692 13 H 3.894247 3.668186 2.568708 1.081906 2.147143 14 H 3.558696 2.147007 1.083318 2.377450 2.755729 15 H 2.377199 1.083346 2.147370 3.559184 3.332478 16 H 1.085558 2.333132 2.884434 2.655123 2.756258 6 7 8 9 10 6 C 0.000000 7 H 2.147022 0.000000 8 H 3.384119 2.568495 0.000000 9 H 3.869181 4.355612 2.494154 0.000000 10 H 2.755720 3.688310 3.219576 2.275217 0.000000 11 H 2.153795 4.278114 4.816120 4.134397 3.095457 12 H 1.089669 2.483370 4.134491 4.815838 3.830051 13 H 3.407489 4.961473 4.355534 2.568174 1.811377 14 H 3.331819 4.332225 3.083785 1.818900 2.985649 15 H 2.755748 2.535990 1.818662 3.083971 3.753369 16 H 2.158542 1.811253 2.275511 3.220135 2.080941 11 12 13 14 15 11 H 0.000000 12 H 2.445731 0.000000 13 H 2.483576 4.278068 0.000000 14 H 3.142493 3.994335 2.536397 0.000000 15 H 3.995041 3.142603 4.332699 2.486751 0.000000 16 H 3.830578 3.095468 3.688788 3.753743 2.985749 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 -0.378620 -1.410604 0.509591 2 6 0 1.457195 -0.689966 -0.253966 3 6 0 1.456073 0.692082 -0.254002 4 6 0 -0.380743 1.410097 0.509655 5 6 0 -1.260894 0.704704 -0.285022 6 6 0 -1.259670 -0.706421 -0.285076 7 1 0 -0.264218 -2.480937 0.400396 8 1 0 1.984984 -1.245614 0.511011 9 1 0 1.983039 1.248539 0.510875 10 1 0 -0.064840 1.040162 1.480093 11 1 0 -1.847838 1.221605 -1.043763 12 1 0 -1.845971 -1.224125 -1.043766 13 1 0 -0.267638 2.480535 0.400610 14 1 0 1.291973 1.244005 -1.171624 15 1 0 1.293989 -1.242745 -1.171264 16 1 0 -0.063521 -1.040779 1.480352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988048 3.8657579 2.4552309 Standard basis: VSTO-6G (5D, 7F) 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 144.0425053808 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000062 -0.000001 0.000093 Ang= -0.01 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) = 0.112860360268 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0054 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 0.000038646 -0.000034971 0.000020740 2 6 -0.000030724 0.000268547 0.000032646 3 6 -0.000022261 -0.000347103 -0.000023208 4 6 0.000027276 -0.000031892 -0.000022486 5 6 0.000009389 -0.000013832 0.000009928 6 6 -0.000080789 0.000048934 -0.000003412 7 1 0.000001469 0.000007382 0.000009124 8 1 -0.000001843 0.000029301 -0.000008142 9 1 0.000005794 -0.000003401 -0.000006079 10 1 0.000005543 0.000014055 0.000014575 11 1 0.000010490 -0.000009140 -0.000009287 12 1 0.000021684 -0.000001877 -0.000023687 13 1 -0.000012428 0.000005507 0.000014927 14 1 0.000004295 0.000001757 0.000010524 15 1 0.000007426 0.000053799 0.000002253 16 1 0.000016032 0.000012933 -0.000018415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347103 RMS 0.000067319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336332 RMS 0.000038462 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 17 18 19 20 21 22 23 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08377 0.00166 0.00767 0.01025 0.01156 Eigenvalues --- 0.01867 0.02059 0.02183 0.02684 0.02728 Eigenvalues --- 0.02976 0.03120 0.03827 0.04392 0.04513 Eigenvalues --- 0.04877 0.05062 0.05973 0.06128 0.07110 Eigenvalues --- 0.07615 0.08137 0.09336 0.10288 0.11858 Eigenvalues --- 0.12105 0.12967 0.13149 0.27165 0.27267 Eigenvalues --- 0.27329 0.27683 0.28421 0.28652 0.29189 Eigenvalues --- 0.29527 0.29987 0.30555 0.50534 0.87177 Eigenvalues --- 0.91683 1.36580 Eigenvectors required to have negative eigenvalues: R8 R1 D23 D37 D21 1 -0.63479 -0.57959 0.20270 -0.16550 -0.16239 D36 D14 D15 A20 D22 1 -0.14580 0.13579 0.12024 0.10570 0.10153 RFO step: Lambda0=1.618088732D-09 Lambda=-2.17924845D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041567 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99647 -0.00002 0.00000 -0.00031 -0.00031 3.99617 R2 2.60729 0.00004 0.00000 0.00010 0.00010 2.60739 R3 2.04460 -0.00001 0.00000 -0.00007 -0.00007 2.04452 R4 2.05141 -0.00001 0.00000 0.00000 0.00000 2.05141 R5 2.61169 -0.00034 0.00000 -0.00027 -0.00027 2.61142 R6 2.04623 -0.00002 0.00000 -0.00003 -0.00003 2.04620 R7 2.04723 -0.00003 0.00000 -0.00002 -0.00002 2.04720 R8 3.99650 -0.00001 0.00000 0.00010 0.00010 3.99660 R9 2.04612 0.00000 0.00000 0.00001 0.00001 2.04613 R10 2.04717 -0.00001 0.00000 0.00001 0.00001 2.04718 R11 2.60738 -0.00001 0.00000 -0.00001 -0.00001 2.60737 R12 2.05137 0.00001 0.00000 0.00005 0.00005 2.05142 R13 2.04451 0.00000 0.00000 -0.00001 -0.00001 2.04449 R14 2.66664 -0.00005 0.00000 -0.00004 -0.00004 2.66660 R15 2.05918 0.00000 0.00000 0.00001 0.00001 2.05919 R16 2.05918 0.00001 0.00000 -0.00002 -0.00002 2.05916 A1 1.74412 -0.00001 0.00000 0.00002 0.00002 1.74414 A2 1.78121 0.00001 0.00000 0.00003 0.00003 1.78124 A3 1.52559 -0.00002 0.00000 -0.00017 -0.00017 1.52543 A4 2.11098 0.00000 0.00000 0.00009 0.00009 2.11107 A5 2.12532 0.00001 0.00000 -0.00018 -0.00018 2.12514 A6 1.97858 0.00000 0.00000 0.00013 0.00013 1.97871 A7 1.91777 0.00004 0.00000 0.00015 0.00015 1.91793 A8 1.56398 -0.00001 0.00000 0.00011 0.00011 1.56409 A9 1.57186 0.00000 0.00000 0.00003 0.00003 1.57189 A10 2.11013 -0.00002 0.00000 0.00003 0.00003 2.11016 A11 2.10611 -0.00002 0.00000 -0.00026 -0.00026 2.10585 A12 1.99301 0.00002 0.00000 0.00012 0.00012 1.99313 A13 1.91793 0.00002 0.00000 -0.00018 -0.00018 1.91776 A14 2.11007 -0.00001 0.00000 0.00019 0.00019 2.11026 A15 2.10554 0.00001 0.00000 0.00000 0.00000 2.10554 A16 1.56394 -0.00001 0.00000 -0.00020 -0.00020 1.56373 A17 1.57212 -0.00001 0.00000 0.00006 0.00006 1.57218 A18 1.99353 0.00000 0.00000 -0.00007 -0.00007 1.99347 A19 1.74415 -0.00002 0.00000 -0.00039 -0.00039 1.74377 A20 1.52513 0.00000 0.00000 0.00020 0.00020 1.52533 A21 1.78106 0.00002 0.00000 0.00021 0.00021 1.78127 A22 2.12503 0.00002 0.00000 0.00002 0.00002 2.12505 A23 2.11117 -0.00001 0.00000 0.00011 0.00011 2.11128 A24 1.97888 -0.00001 0.00000 -0.00013 -0.00013 1.97875 A25 2.10681 0.00000 0.00000 0.00004 0.00004 2.10685 A26 2.09685 0.00001 0.00000 0.00005 0.00005 2.09689 A27 2.06554 -0.00001 0.00000 -0.00013 -0.00013 2.06541 A28 2.10704 -0.00003 0.00000 -0.00024 -0.00024 2.10681 A29 2.09685 0.00001 0.00000 0.00002 0.00002 2.09687 A30 2.06538 0.00002 0.00000 0.00014 0.00014 2.06552 D1 0.90858 0.00001 0.00000 -0.00034 -0.00034 0.90823 D2 3.05416 0.00000 0.00000 -0.00023 -0.00023 3.05393 D3 -1.23601 0.00002 0.00000 -0.00011 -0.00011 -1.23612 D4 3.08744 0.00001 0.00000 -0.00023 -0.00023 3.08721 D5 -1.05015 0.00000 0.00000 -0.00012 -0.00012 -1.05027 D6 0.94286 0.00002 0.00000 0.00000 0.00000 0.94286 D7 -1.21749 0.00001 0.00000 -0.00014 -0.00014 -1.21762 D8 0.92810 -0.00001 0.00000 -0.00002 -0.00002 0.92808 D9 2.92111 0.00002 0.00000 0.00010 0.00010 2.92121 D10 -1.04075 0.00002 0.00000 0.00008 0.00008 -1.04067 D11 1.91941 0.00000 0.00000 -0.00039 -0.00039 1.91902 D12 -2.97151 0.00002 0.00000 -0.00001 -0.00001 -2.97152 D13 -0.01136 -0.00001 0.00000 -0.00047 -0.00047 -0.01183 D14 0.58455 0.00000 0.00000 -0.00015 -0.00015 0.58440 D15 -2.73848 -0.00003 0.00000 -0.00061 -0.00061 -2.73910 D16 0.00010 0.00000 0.00000 0.00068 0.00068 0.00078 D17 1.78043 0.00001 0.00000 0.00040 0.00040 1.78083 D18 -1.78834 -0.00001 0.00000 0.00073 0.00073 -1.78761 D19 -1.78022 0.00000 0.00000 0.00042 0.00042 -1.77979 D20 0.00011 0.00000 0.00000 0.00014 0.00014 0.00026 D21 2.71453 -0.00001 0.00000 0.00047 0.00047 2.71501 D22 1.78838 0.00002 0.00000 0.00070 0.00070 1.78908 D23 -2.71448 0.00002 0.00000 0.00042 0.00042 -2.71406 D24 -0.00006 0.00001 0.00000 0.00075 0.00075 0.00069 D25 -0.90876 -0.00002 0.00000 -0.00081 -0.00081 -0.90957 D26 1.21693 0.00000 0.00000 -0.00077 -0.00077 1.21617 D27 -3.08780 -0.00001 0.00000 -0.00085 -0.00085 -3.08865 D28 -3.05429 -0.00001 0.00000 -0.00089 -0.00089 -3.05519 D29 -0.92860 0.00001 0.00000 -0.00085 -0.00085 -0.92945 D30 1.04986 0.00000 0.00000 -0.00094 -0.00094 1.04892 D31 1.23536 -0.00001 0.00000 -0.00082 -0.00082 1.23453 D32 -2.92213 0.00001 0.00000 -0.00079 -0.00079 -2.92292 D33 -0.94368 0.00000 0.00000 -0.00087 -0.00087 -0.94455 D34 1.04045 -0.00001 0.00000 0.00050 0.00050 1.04096 D35 -1.91923 0.00000 0.00000 0.00076 0.00076 -1.91847 D36 -0.58426 -0.00001 0.00000 0.00050 0.00050 -0.58375 D37 2.73924 0.00000 0.00000 0.00076 0.00076 2.74000 D38 2.97113 0.00000 0.00000 0.00053 0.00053 2.97166 D39 0.01145 0.00001 0.00000 0.00079 0.00079 0.01224 D40 0.00021 -0.00001 0.00000 -0.00030 -0.00030 -0.00009 D41 -2.96315 0.00002 0.00000 0.00016 0.00016 -2.96298 D42 2.96309 -0.00002 0.00000 -0.00054 -0.00054 2.96255 D43 -0.00027 0.00001 0.00000 -0.00007 -0.00007 -0.00034 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001693 0.001800 YES RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-1.081495D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1148 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3797 -DE/DX = 0.0 ! ! R3 R(1,7) 1.082 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,3) 1.382 -DE/DX = -0.0003 ! ! R6 R(2,8) 1.0828 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0833 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1149 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0828 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0833 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3798 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0855 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0819 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4111 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.9307 -DE/DX = 0.0 ! ! A2 A(2,1,7) 102.0561 -DE/DX = 0.0 ! ! A3 A(2,1,16) 87.41 -DE/DX = 0.0 ! ! A4 A(6,1,7) 120.9502 -DE/DX = 0.0 ! ! A5 A(6,1,16) 121.7717 -DE/DX = 0.0 ! ! A6 A(7,1,16) 113.3644 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8804 -DE/DX = 0.0 ! ! A8 A(1,2,8) 89.6096 -DE/DX = 0.0 ! ! A9 A(1,2,15) 90.061 -DE/DX = 0.0 ! ! A10 A(3,2,8) 120.9016 -DE/DX = 0.0 ! ! A11 A(3,2,15) 120.6709 -DE/DX = 0.0 ! ! A12 A(8,2,15) 114.191 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.8894 -DE/DX = 0.0 ! ! A14 A(2,3,9) 120.8978 -DE/DX = 0.0 ! ! A15 A(2,3,14) 120.6385 -DE/DX = 0.0 ! ! A16 A(4,3,9) 89.6069 -DE/DX = 0.0 ! ! A17 A(4,3,14) 90.076 -DE/DX = 0.0 ! ! A18 A(9,3,14) 114.221 -DE/DX = 0.0 ! ! A19 A(3,4,5) 99.9327 -DE/DX = 0.0 ! ! A20 A(3,4,10) 87.3837 -DE/DX = 0.0 ! ! A21 A(3,4,13) 102.0473 -DE/DX = 0.0 ! ! A22 A(5,4,10) 121.7553 -DE/DX = 0.0 ! ! A23 A(5,4,13) 120.9613 -DE/DX = 0.0 ! ! A24 A(10,4,13) 113.3815 -DE/DX = 0.0 ! ! A25 A(4,5,6) 120.7111 -DE/DX = 0.0 ! ! A26 A(4,5,11) 120.1405 -DE/DX = 0.0 ! ! A27 A(6,5,11) 118.3467 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.7247 -DE/DX = 0.0 ! ! A29 A(1,6,12) 120.1405 -DE/DX = 0.0 ! ! A30 A(5,6,12) 118.3374 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.0576 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 174.9907 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -70.8181 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.8975 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -60.1694 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 54.0218 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -69.7569 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) 53.1762 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) 167.3674 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -59.6304 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 109.9739 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -170.255 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -0.6507 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) 33.4922 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) -156.9035 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0056 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 102.011 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -102.4644 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -101.9989 -DE/DX = 0.0 ! ! D20 D(8,2,3,9) 0.0065 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 155.5311 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) 102.4666 -DE/DX = 0.0 ! ! D23 D(15,2,3,9) -155.528 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) -0.0034 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -52.0683 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 69.7251 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -176.9178 -DE/DX = 0.0 ! ! D28 D(9,3,4,5) -174.9982 -DE/DX = 0.0 ! ! D29 D(9,3,4,10) -53.2048 -DE/DX = 0.0 ! ! D30 D(9,3,4,13) 60.1523 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 70.7808 -DE/DX = 0.0 ! ! D32 D(14,3,4,10) -167.4259 -DE/DX = 0.0 ! ! D33 D(14,3,4,13) -54.0688 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 59.6135 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) -109.9638 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) -33.4755 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) 156.9471 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 170.2332 -DE/DX = 0.0 ! ! D39 D(13,4,5,11) 0.6558 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) 0.012 -DE/DX = 0.0 ! ! D41 D(4,5,6,12) -169.7758 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) 169.7725 -DE/DX = 0.0 ! ! D43 D(11,5,6,12) -0.0153 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398277 -1.399607 0.504125 2 6 0 1.453348 -0.704621 -0.244899 3 6 0 1.463683 0.677254 -0.264130 4 6 0 -0.377018 1.420744 0.465016 5 6 0 -1.252441 0.711463 -0.331419 6 6 0 -1.262915 -0.699488 -0.311874 7 1 0 -0.291323 -2.472254 0.411323 8 1 0 1.966390 -1.253777 0.534660 9 1 0 1.985123 1.240064 0.499886 10 1 0 -0.077003 1.061869 1.444606 11 1 0 -1.825034 1.222442 -1.104992 12 1 0 -1.843443 -1.222983 -1.071030 13 1 0 -0.253616 2.488600 0.342639 14 1 0 1.316267 1.217602 -1.191422 15 1 0 1.297663 -1.268835 -1.156526 16 1 0 -0.092938 -1.018807 1.473761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114842 0.000000 3 C 2.893175 1.382048 0.000000 4 C 2.820702 2.893337 2.114855 0.000000 5 C 2.425767 3.055172 2.717173 1.379766 0.000000 6 C 1.379716 2.717093 3.054838 2.425646 1.411125 7 H 1.081953 2.568857 3.668199 3.894311 3.407560 8 H 2.369356 1.082818 2.149339 3.556609 3.869513 9 H 3.556470 2.149254 1.082762 2.369297 3.384125 10 H 2.654541 2.883902 2.332686 1.085540 2.158404 11 H 3.391170 3.898862 3.438014 2.144995 1.089669 12 H 2.144950 3.438026 3.898599 3.391038 2.153692 13 H 3.894247 3.668186 2.568708 1.081906 2.147143 14 H 3.558696 2.147007 1.083318 2.377450 2.755729 15 H 2.377199 1.083346 2.147370 3.559184 3.332478 16 H 1.085558 2.333132 2.884434 2.655123 2.756258 6 7 8 9 10 6 C 0.000000 7 H 2.147022 0.000000 8 H 3.384119 2.568495 0.000000 9 H 3.869181 4.355612 2.494154 0.000000 10 H 2.755720 3.688310 3.219576 2.275217 0.000000 11 H 2.153795 4.278114 4.816120 4.134397 3.095457 12 H 1.089669 2.483370 4.134491 4.815838 3.830051 13 H 3.407489 4.961473 4.355534 2.568174 1.811377 14 H 3.331819 4.332225 3.083785 1.818900 2.985649 15 H 2.755748 2.535990 1.818662 3.083971 3.753369 16 H 2.158542 1.811253 2.275511 3.220135 2.080941 11 12 13 14 15 11 H 0.000000 12 H 2.445731 0.000000 13 H 2.483576 4.278068 0.000000 14 H 3.142493 3.994335 2.536397 0.000000 15 H 3.995041 3.142603 4.332699 2.486751 0.000000 16 H 3.830578 3.095468 3.688788 3.753743 2.985749 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 -0.378620 -1.410604 0.509591 2 6 0 1.457195 -0.689966 -0.253966 3 6 0 1.456073 0.692082 -0.254002 4 6 0 -0.380743 1.410097 0.509655 5 6 0 -1.260894 0.704704 -0.285022 6 6 0 -1.259670 -0.706421 -0.285076 7 1 0 -0.264218 -2.480937 0.400396 8 1 0 1.984984 -1.245614 0.511011 9 1 0 1.983039 1.248539 0.510875 10 1 0 -0.064840 1.040162 1.480093 11 1 0 -1.847838 1.221605 -1.043763 12 1 0 -1.845971 -1.224125 -1.043766 13 1 0 -0.267638 2.480535 0.400610 14 1 0 1.291973 1.244005 -1.171624 15 1 0 1.293989 -1.242745 -1.171264 16 1 0 -0.063521 -1.040779 1.480352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988048 3.8657579 2.4552309 ********************************************************************** 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 -- -1.05761 -0.95259 -0.92623 -0.80594 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58822 -0.53047 -0.51232 Alpha occ. eigenvalues -- -0.50177 -0.46228 -0.46107 -0.44019 -0.42927 Alpha occ. eigenvalues -- -0.32754 -0.32531 Alpha virt. eigenvalues -- 0.01731 0.03064 0.09825 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20966 0.21011 0.21630 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22901 0.23493 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05761 -0.95259 -0.92623 -0.80594 -0.75186 1 1 C 1S 0.34943 -0.08911 0.47059 0.36866 -0.04130 2 1PX -0.04162 0.11787 -0.05604 0.05850 0.16479 3 1PY 0.09843 -0.03970 -0.01116 -0.08493 -0.02299 4 1PZ -0.05786 0.03546 -0.05756 0.12099 0.05068 5 2 C 1S 0.27675 0.50629 0.11937 -0.12813 0.40905 6 1PX -0.04598 0.04468 -0.03275 -0.05733 0.03715 7 1PY 0.06271 0.14400 -0.08515 -0.08318 -0.27841 8 1PZ 0.01256 -0.00507 0.01092 0.06214 -0.00317 9 3 C 1S 0.27677 0.50631 -0.11930 -0.12811 -0.40903 10 1PX -0.04588 0.04492 0.03289 -0.05746 -0.03672 11 1PY -0.06278 -0.14392 -0.08511 0.08312 -0.27835 12 1PZ 0.01257 -0.00507 -0.01093 0.06216 0.00320 13 4 C 1S 0.34943 -0.08904 -0.47057 0.36871 0.04133 14 1PX -0.04145 0.11780 0.05605 0.05842 -0.16475 15 1PY -0.09850 0.03988 -0.01104 0.08500 -0.02320 16 1PZ -0.05785 0.03545 0.05756 0.12098 -0.05068 17 5 C 1S 0.42090 -0.30382 -0.28789 -0.26958 0.18319 18 1PX 0.08923 0.01586 -0.08295 0.14977 -0.01613 19 1PY -0.06846 0.06945 -0.20469 0.20409 0.12112 20 1PZ 0.05901 -0.01156 -0.06469 0.17735 0.00871 21 6 C 1S 0.42094 -0.30387 0.28781 -0.26959 -0.18316 22 1PX 0.08910 0.01599 0.08325 0.15010 0.01595 23 1PY 0.06858 -0.06939 -0.20465 -0.20386 0.12114 24 1PZ 0.05902 -0.01158 0.06470 0.17734 -0.00871 25 7 H 1S 0.12148 -0.01621 0.22681 0.21649 0.00738 26 8 H 1S 0.11311 0.21076 0.07932 -0.01912 0.28973 27 9 H 1S 0.11313 0.21079 -0.07930 -0.01910 -0.28969 28 10 H 1S 0.16157 -0.00761 -0.17525 0.23626 -0.03397 29 11 H 1S 0.13877 -0.12357 -0.13520 -0.18303 0.11911 30 12 H 1S 0.13879 -0.12361 0.13518 -0.18305 -0.11909 31 13 H 1S 0.12148 -0.01616 -0.22678 0.21654 -0.00737 32 14 H 1S 0.11884 0.19673 -0.08203 -0.05946 -0.27192 33 15 H 1S 0.11881 0.19668 0.08210 -0.05942 0.27203 34 16 H 1S 0.16151 -0.00765 0.17526 0.23626 0.03397 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58822 -0.53047 -0.51232 1 1 C 1S 0.23983 0.06002 -0.00921 -0.00422 -0.02875 2 1PX 0.14997 -0.01527 0.08317 0.24089 -0.00970 3 1PY -0.11913 -0.34618 -0.09862 -0.04816 0.04891 4 1PZ 0.25303 -0.15542 0.15898 0.30683 -0.14793 5 2 C 1S -0.14381 0.01034 -0.00308 -0.02078 -0.02222 6 1PX -0.03192 0.00572 0.20014 -0.10969 0.11601 7 1PY 0.09366 -0.09569 -0.04443 -0.19091 -0.56128 8 1PZ 0.04966 -0.13613 0.42611 -0.22207 0.02996 9 3 C 1S 0.14382 0.01035 -0.00308 -0.02074 -0.02206 10 1PX 0.03178 0.00558 0.20011 -0.11005 0.11522 11 1PY 0.09363 0.09570 0.04480 0.19071 0.56154 12 1PZ -0.04976 -0.13613 0.42624 -0.22213 0.03011 13 4 C 1S -0.23979 0.06012 -0.00922 -0.00417 -0.02881 14 1PX -0.14988 -0.01571 0.08309 0.24087 -0.00965 15 1PY -0.11922 0.34629 0.09870 0.04830 -0.04908 16 1PZ -0.25298 -0.15533 0.15893 0.30672 -0.14788 17 5 C 1S 0.28062 0.00136 0.02502 -0.01990 0.01981 18 1PX -0.07068 -0.13060 -0.20767 -0.18620 0.14038 19 1PY 0.16662 0.29711 -0.03827 -0.28627 -0.05522 20 1PZ -0.11740 -0.23163 -0.13221 -0.15997 0.07070 21 6 C 1S -0.28058 0.00140 0.02501 -0.01987 0.01976 22 1PX 0.07035 -0.13016 -0.20775 -0.18679 0.14031 23 1PY 0.16663 -0.29734 0.03794 0.28594 0.05546 24 1PZ 0.11736 -0.23167 -0.13220 -0.16007 0.07072 25 7 H 1S 0.18740 0.26309 0.05764 0.03530 -0.03374 26 8 H 1S -0.07768 -0.02112 0.28210 -0.07462 0.25506 27 9 H 1S 0.07763 -0.02110 0.28218 -0.07465 0.25531 28 10 H 1S -0.24392 -0.14806 0.10473 0.23681 -0.10529 29 11 H 1S 0.25966 0.24394 0.13825 0.04711 -0.10220 30 12 H 1S -0.25957 0.24398 0.13827 0.04728 -0.10227 31 13 H 1S -0.18737 0.26320 0.05764 0.03526 -0.03391 32 14 H 1S 0.12475 0.11904 -0.24219 0.19880 0.16990 33 15 H 1S -0.12473 0.11904 -0.24203 0.19876 0.17008 34 16 H 1S 0.24399 -0.14804 0.10477 0.23683 -0.10536 11 12 13 14 15 O O O O O Eigenvalues -- -0.50177 -0.46228 -0.46107 -0.44019 -0.42927 1 1 C 1S 0.05069 0.00746 0.05264 -0.00574 0.01054 2 1PX -0.08777 0.31210 -0.11579 0.07459 -0.10596 3 1PY 0.48461 -0.04681 -0.01072 0.32988 -0.05716 4 1PZ 0.11782 -0.22832 -0.29299 0.03703 -0.23687 5 2 C 1S 0.02237 -0.01007 0.00116 -0.00361 0.00031 6 1PX 0.00032 -0.30370 -0.11727 -0.16872 0.15865 7 1PY -0.00363 0.03434 -0.00216 -0.10874 -0.00082 8 1PZ 0.04551 0.18756 -0.27126 0.05006 0.37574 9 3 C 1S -0.02238 -0.01005 -0.00101 -0.00358 -0.00036 10 1PX -0.00031 -0.30199 0.12111 -0.16930 -0.15827 11 1PY -0.00343 -0.03481 -0.00151 0.10849 -0.00108 12 1PZ -0.04552 0.19123 0.26856 0.04912 -0.37573 13 4 C 1S -0.05069 0.00665 -0.05275 -0.00570 -0.01053 14 1PX 0.08718 0.31351 0.11172 0.07507 0.10597 15 1PY 0.48474 0.04705 -0.01166 -0.32977 -0.05652 16 1PZ -0.11772 -0.22425 0.29628 0.03693 0.23684 17 5 C 1S -0.06367 -0.02250 0.06567 -0.04703 0.02034 18 1PX -0.14272 0.28291 -0.25330 0.04253 -0.14739 19 1PY 0.00382 -0.18508 0.02671 0.38675 -0.00578 20 1PZ -0.20124 -0.27741 -0.20485 -0.19891 -0.13739 21 6 C 1S 0.06372 -0.02340 -0.06541 -0.04694 -0.02027 22 1PX 0.14276 0.28612 0.24922 0.04307 0.14725 23 1PY 0.00427 0.18592 0.02409 -0.38670 -0.00496 24 1PZ 0.20126 -0.27455 0.20835 -0.19896 0.13770 25 7 H 1S -0.34738 0.08588 0.05294 -0.26956 0.06280 26 8 H 1S 0.03506 -0.02647 -0.20543 0.00914 0.28241 27 9 H 1S -0.03499 -0.02367 0.20559 0.00843 -0.28226 28 10 H 1S -0.18674 -0.09007 0.20113 0.15834 0.18443 29 11 H 1S 0.12681 -0.05294 0.27315 0.22232 0.16183 30 12 H 1S -0.12690 -0.05675 -0.27205 0.22241 -0.16215 31 13 H 1S 0.34738 0.08506 -0.05443 -0.26951 -0.06235 32 14 H 1S 0.02454 -0.09318 -0.19917 0.03152 0.27936 33 15 H 1S -0.02447 -0.09045 0.20050 0.03083 -0.27939 34 16 H 1S 0.18672 -0.09287 -0.19958 0.15829 -0.18466 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32531 0.01731 0.03064 0.09825 1 1 C 1S -0.05748 0.04452 0.08130 -0.01819 -0.04930 2 1PX -0.46791 0.03568 0.47972 0.03012 -0.34790 3 1PY -0.16044 0.03845 0.14510 -0.00640 -0.09854 4 1PZ 0.26429 0.04225 -0.28352 -0.02149 0.17986 5 2 C 1S 0.02549 -0.07509 -0.04533 0.07009 0.05843 6 1PX 0.21854 0.47705 0.21411 -0.48723 -0.34836 7 1PY -0.02240 0.10033 0.04231 -0.07062 -0.05652 8 1PZ -0.10914 -0.18569 -0.09083 0.19702 0.14640 9 3 C 1S -0.02562 -0.07509 -0.04537 -0.07012 -0.05846 10 1PX -0.21741 0.47775 0.21418 0.48731 0.34842 11 1PY -0.02301 -0.09955 -0.04196 -0.06988 -0.05599 12 1PZ 0.10871 -0.18591 -0.09084 -0.19700 -0.14639 13 4 C 1S 0.05751 0.04440 0.08122 0.01822 0.04922 14 1PX 0.46813 0.03464 0.47988 -0.03013 0.34799 15 1PY -0.15985 -0.03804 -0.14442 -0.00645 -0.09803 16 1PZ -0.26436 0.04291 -0.28370 0.02152 -0.17996 17 5 C 1S 0.00053 -0.00636 0.00424 -0.01673 0.05365 18 1PX 0.20695 0.34139 -0.22886 0.34346 -0.30369 19 1PY -0.03510 -0.02142 0.04712 -0.00897 0.00256 20 1PZ -0.25458 -0.29641 0.20911 -0.29256 0.29870 21 6 C 1S -0.00059 -0.00629 0.00417 0.01667 -0.05358 22 1PX -0.20601 0.34187 -0.22881 -0.34346 0.30369 23 1PY -0.03540 0.02207 -0.04752 -0.00951 0.00303 24 1PZ 0.25385 -0.29699 0.20911 0.29255 -0.29871 25 7 H 1S 0.04133 -0.00880 -0.00707 -0.00185 -0.02132 26 8 H 1S 0.05214 -0.01014 -0.04852 -0.04301 0.00083 27 9 H 1S -0.05220 -0.00999 -0.04853 0.04303 -0.00081 28 10 H 1S 0.00678 0.09708 -0.01202 0.07276 -0.01735 29 11 H 1S 0.05378 0.00661 0.03358 0.01095 -0.00095 30 12 H 1S -0.05378 0.00670 0.03364 -0.01091 0.00088 31 13 H 1S -0.04134 -0.00870 -0.00703 0.00184 0.02135 32 14 H 1S -0.07567 -0.02337 -0.04273 0.03127 0.00193 33 15 H 1S 0.07561 -0.02356 -0.04274 -0.03124 -0.00191 34 16 H 1S -0.00655 0.09709 -0.01208 -0.07279 0.01744 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20966 0.21011 0.21630 1 1 C 1S 0.03936 -0.14400 -0.02933 -0.01808 0.14478 2 1PX -0.13006 0.22026 0.00115 0.00920 -0.10909 3 1PY 0.22580 -0.08945 0.00126 -0.04011 0.40404 4 1PZ -0.02669 0.31187 -0.00582 -0.01828 0.08103 5 2 C 1S 0.01090 0.00309 0.20556 -0.02882 0.01615 6 1PX -0.00029 -0.01143 -0.07175 -0.17088 -0.00052 7 1PY 0.02362 -0.00190 0.62772 0.00897 -0.01642 8 1PZ 0.00050 -0.00453 0.01809 -0.40000 -0.04776 9 3 C 1S -0.01089 0.00311 -0.20619 -0.02105 0.01617 10 1PX 0.00025 -0.01142 0.06411 -0.17333 -0.00056 11 1PY 0.02363 0.00182 0.62723 -0.03360 0.01593 12 1PZ -0.00051 -0.00453 -0.03373 -0.39852 -0.04774 13 4 C 1S -0.03962 -0.14401 0.02878 -0.01925 0.14554 14 1PX 0.13009 0.22008 -0.00088 0.00923 -0.10974 15 1PY 0.22594 0.08927 0.00256 0.03998 -0.40401 16 1PZ 0.02721 0.31190 0.00524 -0.01837 0.07880 17 5 C 1S -0.14345 0.07226 0.00679 0.02399 -0.24247 18 1PX 0.05682 0.29673 0.00668 0.00108 -0.07285 19 1PY 0.56932 0.06205 -0.03675 0.01801 -0.15108 20 1PZ 0.04766 0.29511 -0.00626 0.00474 -0.07019 21 6 C 1S 0.14349 0.07201 -0.00601 0.02424 -0.24152 22 1PX -0.05730 0.29685 -0.00662 0.00128 -0.07155 23 1PY 0.56917 -0.06246 -0.03733 -0.01648 0.15033 24 1PZ -0.04715 0.29510 0.00637 0.00446 -0.06915 25 7 H 1S 0.24708 0.04528 0.02599 -0.02886 0.29887 26 8 H 1S 0.00908 0.00536 0.17271 0.40927 0.02796 27 9 H 1S -0.00908 0.00538 -0.15699 0.41540 0.02818 28 10 H 1S 0.07495 -0.20596 -0.01887 0.03898 -0.28503 29 11 H 1S -0.11045 0.31088 0.01406 -0.02105 0.16594 30 12 H 1S 0.11099 0.31067 -0.01476 -0.02051 0.16636 31 13 H 1S -0.24679 0.04576 -0.02697 -0.02774 0.29795 32 14 H 1S -0.00330 -0.00746 -0.17330 -0.36218 -0.06325 33 15 H 1S 0.00329 -0.00747 0.15879 -0.36908 -0.06345 34 16 H 1S -0.07531 -0.20576 0.02009 0.03833 -0.28675 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22491 0.22901 0.23493 0.23825 1 1 C 1S -0.21378 -0.16670 0.39970 0.00833 -0.18685 2 1PX 0.23229 -0.01937 0.04590 -0.01068 -0.05078 3 1PY -0.03983 -0.11534 -0.14251 -0.01595 0.36981 4 1PZ 0.34120 -0.15133 0.14485 0.01108 0.00840 5 2 C 1S -0.00719 -0.08912 0.09933 0.47077 -0.02603 6 1PX -0.01923 -0.03852 0.02259 0.13185 0.00523 7 1PY -0.00745 -0.02350 -0.06805 0.03010 -0.04013 8 1PZ 0.00284 -0.01451 -0.01958 0.06187 0.02935 9 3 C 1S 0.00705 0.08913 0.09916 -0.47036 0.02605 10 1PX 0.01919 0.03859 0.02243 -0.13186 -0.00520 11 1PY -0.00754 -0.02344 0.06785 0.03029 -0.04014 12 1PZ -0.00269 0.01448 -0.01958 -0.06183 -0.02943 13 4 C 1S 0.21290 0.16695 0.39975 -0.00872 0.18652 14 1PX -0.23172 0.01933 0.04578 0.01067 0.05094 15 1PY -0.03796 -0.11623 0.14242 -0.01607 0.36960 16 1PZ -0.34159 0.15128 0.14476 -0.01113 -0.00743 17 5 C 1S -0.35176 -0.34042 -0.00650 -0.07413 0.15191 18 1PX -0.24836 0.13165 -0.05837 0.04251 0.07877 19 1PY -0.03101 0.05512 -0.03318 -0.00416 -0.28389 20 1PZ -0.17360 0.15551 -0.08053 0.07027 0.10140 21 6 C 1S 0.35295 0.33982 -0.00622 0.07424 -0.15058 22 1PX 0.24885 -0.13196 -0.05837 -0.04248 -0.07852 23 1PY -0.03137 0.05530 0.03329 -0.00433 -0.28505 24 1PZ 0.17412 -0.15557 -0.08058 -0.07025 -0.10187 25 7 H 1S 0.14768 -0.00112 -0.38425 -0.00063 0.43452 26 8 H 1S 0.00318 0.07193 -0.07837 -0.40788 -0.02393 27 9 H 1S -0.00319 -0.07192 -0.07813 0.40746 0.02398 28 10 H 1S 0.20216 -0.31441 -0.32136 -0.00303 -0.02501 29 11 H 1S 0.04803 0.39997 -0.05167 0.11418 0.10957 30 12 H 1S -0.04867 -0.39952 -0.05180 -0.11428 -0.11121 31 13 H 1S -0.14914 0.00176 -0.38426 0.00102 -0.43406 32 14 H 1S -0.00433 -0.03626 -0.10345 0.25350 -0.01865 33 15 H 1S 0.00462 0.03621 -0.10369 -0.25388 0.01857 34 16 H 1S -0.20062 0.31398 -0.32136 0.00329 0.02440 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24927 1 1 C 1S 0.09203 0.00098 0.10191 0.31164 2 1PX -0.12669 -0.00467 0.04619 0.02330 3 1PY -0.14256 0.02446 0.01125 0.08957 4 1PZ -0.22885 0.01037 0.05704 0.17348 5 2 C 1S -0.04497 0.10714 -0.35885 -0.06454 6 1PX -0.00375 -0.16398 -0.05240 0.01035 7 1PY 0.03317 0.00477 0.27315 0.01617 8 1PZ 0.00755 -0.45101 0.04741 -0.00125 9 3 C 1S -0.04519 -0.10703 -0.35956 0.06481 10 1PX -0.00378 0.16416 -0.05209 -0.01034 11 1PY -0.03325 0.00523 -0.27269 0.01635 12 1PZ 0.00741 0.45145 0.04753 0.00117 13 4 C 1S 0.09286 -0.00105 0.10157 -0.31170 14 1PX -0.12661 0.00463 0.04622 -0.02361 15 1PY 0.14385 0.02448 -0.01130 0.08983 16 1PZ -0.22866 -0.01038 0.05686 -0.17366 17 5 C 1S -0.29780 0.01272 0.01748 -0.06279 18 1PX 0.06840 0.01029 -0.03845 0.19820 19 1PY -0.24392 -0.02374 0.01497 -0.05201 20 1PZ 0.12825 0.01393 -0.02851 0.26131 21 6 C 1S -0.29859 -0.01272 0.01769 0.06261 22 1PX 0.06787 -0.01023 -0.03863 -0.19804 23 1PY 0.24298 -0.02377 -0.01496 -0.05215 24 1PZ 0.12799 -0.01391 -0.02879 -0.26120 25 7 H 1S -0.19836 0.02456 -0.06179 -0.10418 26 8 H 1S 0.04066 0.27114 0.33125 0.05586 27 9 H 1S 0.04099 -0.27162 0.33154 -0.05609 28 10 H 1S 0.17185 0.01587 -0.12825 0.38451 29 11 H 1S 0.39642 0.01085 -0.05116 0.28390 30 12 H 1S 0.39627 -0.01084 -0.05152 -0.28363 31 13 H 1S -0.20008 -0.02451 -0.06154 0.10404 32 14 H 1S 0.04569 0.42631 0.37437 -0.05674 33 15 H 1S 0.04561 -0.42601 0.37411 0.05644 34 16 H 1S 0.17217 -0.01582 -0.12856 -0.38421 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12396 2 1PX 0.03122 0.98526 3 1PY -0.03047 0.00287 1.08813 4 1PZ 0.03544 0.02433 0.04795 1.07115 5 2 C 1S 0.01372 0.10893 0.04834 -0.06664 1.11907 6 1PX -0.13452 -0.39971 -0.14940 0.22187 0.01119 7 1PY -0.01952 -0.08605 -0.01751 0.05003 -0.05831 8 1PZ 0.04804 0.17375 0.05809 -0.09421 -0.00609 9 3 C 1S -0.00427 0.00869 -0.00407 -0.01254 0.30550 10 1PX 0.03243 0.00864 0.00735 0.01819 -0.07354 11 1PY -0.00089 0.02249 0.01020 -0.01453 -0.49439 12 1PZ -0.01397 -0.00303 -0.00281 -0.00979 0.03027 13 4 C 1S -0.03373 -0.04133 -0.02947 0.01848 -0.00427 14 1PX -0.04139 -0.22930 -0.07244 0.12792 0.00868 15 1PY 0.02942 0.07208 0.02697 -0.04449 0.00409 16 1PZ 0.01851 0.12796 0.04471 -0.11504 -0.01255 17 5 C 1S -0.00276 0.00241 -0.01312 -0.00889 -0.00625 18 1PX 0.00706 0.00222 0.01872 0.01479 -0.03930 19 1PY 0.00749 -0.02565 0.01554 -0.00069 0.00575 20 1PZ -0.01580 0.02079 -0.00112 -0.01490 0.02948 21 6 C 1S 0.29857 -0.33409 0.25599 -0.27040 -0.00181 22 1PX 0.36429 0.19588 0.34444 -0.51658 -0.02100 23 1PY -0.23859 0.30680 -0.06609 0.18039 -0.00430 24 1PZ 0.25169 -0.62779 0.12722 0.07696 0.02367 25 7 H 1S 0.55283 0.07333 -0.80667 -0.10585 -0.00498 26 8 H 1S -0.00043 0.02489 0.00042 -0.01252 0.55473 27 9 H 1S 0.00896 0.03438 0.01420 -0.02078 -0.00973 28 10 H 1S 0.00453 0.00085 0.01641 0.00243 -0.00850 29 11 H 1S 0.03982 -0.05912 0.02664 -0.02001 0.00346 30 12 H 1S -0.01270 0.01414 -0.00702 0.02014 0.00422 31 13 H 1S 0.01342 0.01320 0.00995 -0.00217 0.00903 32 14 H 1S 0.00881 0.03338 0.01343 -0.01840 -0.00745 33 15 H 1S 0.00667 0.01390 0.00272 -0.01081 0.55449 34 16 H 1S 0.55219 0.24651 0.30644 0.70782 0.00530 6 7 8 9 10 6 1PX 1.02281 7 1PY -0.00965 1.02267 8 1PZ 0.03901 0.00818 1.11573 9 3 C 1S -0.07438 0.49417 0.03021 1.11907 10 1PX 0.66168 0.05279 -0.22471 0.01107 1.02283 11 1PY -0.05072 -0.64651 0.01999 0.05839 0.00965 12 1PZ -0.22466 -0.02021 0.19343 -0.00607 0.03900 13 4 C 1S 0.03244 0.00095 -0.01398 0.01371 -0.13449 14 1PX 0.00868 -0.02249 -0.00304 0.10902 -0.39999 15 1PY -0.00737 0.01017 0.00281 -0.04819 0.14885 16 1PZ 0.01819 0.01457 -0.00980 -0.06671 0.22207 17 5 C 1S 0.01331 0.00013 -0.00548 -0.00181 0.00220 18 1PX 0.21612 0.02946 -0.08625 -0.02102 -0.00765 19 1PY -0.02301 -0.00577 0.01101 0.00427 -0.00049 20 1PZ -0.17261 -0.02476 0.06743 0.02368 0.01319 21 6 C 1S 0.00221 0.00069 0.00571 -0.00626 0.01336 22 1PX -0.00768 0.02387 -0.00272 -0.03932 0.21614 23 1PY 0.00048 0.00600 -0.00784 -0.00582 0.02338 24 1PZ 0.01323 -0.02095 0.00324 0.02950 -0.17265 25 7 H 1S 0.00256 -0.00106 -0.00024 0.00903 0.00545 26 8 H 1S 0.38406 -0.39819 0.59533 -0.00973 0.01899 27 9 H 1S 0.01904 -0.01501 -0.01894 0.55480 0.38346 28 10 H 1S 0.05384 0.00738 -0.01924 0.00532 -0.02226 29 11 H 1S -0.00330 -0.00007 0.00161 0.00421 -0.02532 30 12 H 1S -0.02534 -0.00145 0.00862 0.00347 -0.00332 31 13 H 1S 0.00542 0.01366 -0.00214 -0.00497 0.00254 32 14 H 1S 0.01685 -0.01202 0.00263 0.55448 -0.14461 33 15 H 1S -0.14399 -0.39674 -0.69503 -0.00748 0.01682 34 16 H 1S -0.02222 0.00133 0.01233 -0.00851 0.05386 11 12 13 14 15 11 1PY 1.02272 12 1PZ -0.00812 1.11569 13 4 C 1S 0.01931 0.04800 1.12398 14 1PX 0.08546 0.17380 0.03114 0.98520 15 1PY -0.01715 -0.05784 0.03054 -0.00301 1.08811 16 1PZ -0.04972 -0.09426 0.03547 0.02444 -0.04790 17 5 C 1S -0.00068 0.00572 0.29852 -0.33381 -0.25636 18 1PX -0.02388 -0.00272 0.36390 0.19668 -0.34399 19 1PY 0.00596 0.00783 0.23914 -0.30638 -0.06702 20 1PZ 0.02097 0.00324 0.25172 -0.62761 -0.12806 21 6 C 1S -0.00012 -0.00550 -0.00276 0.00239 0.01311 22 1PX -0.02912 -0.08624 0.00709 0.00223 -0.01877 23 1PY -0.00579 -0.01115 -0.00748 0.02565 0.01552 24 1PZ 0.02449 0.06742 -0.01581 0.02078 0.00116 25 7 H 1S -0.01366 -0.00214 0.01342 0.01323 -0.00994 26 8 H 1S 0.01506 -0.01896 0.00895 0.03438 -0.01415 27 9 H 1S 0.39886 0.59519 -0.00044 0.02488 -0.00038 28 10 H 1S -0.00137 0.01237 0.55217 0.24710 -0.30638 29 11 H 1S 0.00141 0.00861 -0.01269 0.01417 0.00703 30 12 H 1S 0.00007 0.00162 0.03982 -0.05910 -0.02671 31 13 H 1S 0.00108 -0.00024 0.55290 0.07229 0.80675 32 14 H 1S 0.39629 -0.69517 0.00667 0.01389 -0.00271 33 15 H 1S 0.01211 0.00267 0.00881 0.03340 -0.01339 34 16 H 1S -0.00730 -0.01925 0.00452 0.00088 -0.01639 16 17 18 19 20 16 1PZ 1.07114 17 5 C 1S -0.27036 1.10057 18 1PX -0.51647 -0.05280 1.00963 19 1PY -0.18118 0.02894 -0.02689 0.99303 20 1PZ 0.07704 -0.03461 0.00525 -0.02305 1.05070 21 6 C 1S -0.00890 0.28490 -0.01610 -0.48758 0.03082 22 1PX 0.01476 -0.01696 0.36963 0.01445 -0.24247 23 1PY 0.00070 0.48755 -0.01277 -0.64804 0.01633 24 1PZ -0.01490 0.03091 -0.24245 -0.01680 0.31164 25 7 H 1S -0.00217 0.04893 -0.00304 -0.06706 0.00972 26 8 H 1S -0.02078 0.00203 0.00864 -0.00211 -0.00719 27 9 H 1S -0.01252 0.00801 -0.03159 0.00792 0.03352 28 10 H 1S 0.70766 0.00168 -0.02991 -0.00609 0.00070 29 11 H 1S 0.02012 0.56721 -0.42602 0.37974 -0.56395 30 12 H 1S -0.01999 -0.01954 0.00761 0.01995 -0.00999 31 13 H 1S -0.10568 -0.01343 -0.01602 -0.00254 -0.00268 32 14 H 1S -0.01079 0.00072 -0.02822 0.00426 0.02079 33 15 H 1S -0.01841 0.00161 0.00247 0.00099 -0.00103 34 16 H 1S 0.00240 -0.01652 0.03882 0.01711 -0.03443 21 22 23 24 25 21 6 C 1S 1.10055 22 1PX -0.05271 1.00950 23 1PY -0.02901 0.02693 0.99311 24 1PZ -0.03464 0.00524 0.02305 1.05071 25 7 H 1S -0.01343 -0.01602 0.00249 -0.00265 0.86534 26 8 H 1S 0.00800 -0.03158 -0.00797 0.03352 0.00681 27 9 H 1S 0.00204 0.00864 0.00212 -0.00719 -0.00197 28 10 H 1S -0.01651 0.03884 -0.01705 -0.03442 0.00059 29 11 H 1S -0.01955 0.00767 -0.01995 -0.01000 -0.01274 30 12 H 1S 0.56719 -0.42548 -0.38036 -0.56396 -0.01993 31 13 H 1S 0.04892 -0.00315 0.06704 0.00973 0.00220 32 14 H 1S 0.00161 0.00248 -0.00098 -0.00104 -0.00233 33 15 H 1S 0.00071 -0.02822 -0.00431 0.02080 0.00620 34 16 H 1S 0.00167 -0.02996 0.00605 0.00071 -0.00634 26 27 28 29 30 26 8 H 1S 0.86258 27 9 H 1S -0.02604 0.86255 28 10 H 1S 0.00585 0.00610 0.85079 29 11 H 1S 0.00247 0.00014 0.07757 0.86249 30 12 H 1S 0.00015 0.00247 0.00759 -0.01511 0.86250 31 13 H 1S -0.00197 0.00681 -0.00638 -0.01990 -0.01274 32 14 H 1S 0.07689 -0.01062 0.00105 0.00669 0.00308 33 15 H 1S -0.01058 0.07688 0.00253 0.00308 0.00669 34 16 H 1S 0.00609 0.00584 0.04880 0.00758 0.07758 31 32 33 34 31 13 H 1S 0.86533 32 14 H 1S 0.00619 0.85615 33 15 H 1S -0.00233 -0.02614 0.85615 34 16 H 1S 0.00060 0.00253 0.00105 0.85079 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12396 2 1PX 0.00000 0.98526 3 1PY 0.00000 0.00000 1.08813 4 1PZ 0.00000 0.00000 0.00000 1.07115 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11907 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 1.02281 7 1PY 0.00000 1.02267 8 1PZ 0.00000 0.00000 1.11573 9 3 C 1S 0.00000 0.00000 0.00000 1.11907 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02283 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 1.02272 12 1PZ 0.00000 1.11569 13 4 C 1S 0.00000 0.00000 1.12398 14 1PX 0.00000 0.00000 0.00000 0.98520 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08811 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 1.07114 17 5 C 1S 0.00000 1.10057 18 1PX 0.00000 0.00000 1.00963 19 1PY 0.00000 0.00000 0.00000 0.99303 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 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 1.10055 22 1PX 0.00000 1.00950 23 1PY 0.00000 0.00000 0.99311 24 1PZ 0.00000 0.00000 0.00000 1.05071 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 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 0.86258 27 9 H 1S 0.00000 0.86255 28 10 H 1S 0.00000 0.00000 0.85079 29 11 H 1S 0.00000 0.00000 0.00000 0.86249 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 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 0.85615 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.85079 Gross orbital populations: 1 1 1 C 1S 1.12396 2 1PX 0.98526 3 1PY 1.08813 4 1PZ 1.07115 5 2 C 1S 1.11907 6 1PX 1.02281 7 1PY 1.02267 8 1PZ 1.11573 9 3 C 1S 1.11907 10 1PX 1.02283 11 1PY 1.02272 12 1PZ 1.11569 13 4 C 1S 1.12398 14 1PX 0.98520 15 1PY 1.08811 16 1PZ 1.07114 17 5 C 1S 1.10057 18 1PX 1.00963 19 1PY 0.99303 20 1PZ 1.05070 21 6 C 1S 1.10055 22 1PX 1.00950 23 1PY 0.99311 24 1PZ 1.05071 25 7 H 1S 0.86534 26 8 H 1S 0.86258 27 9 H 1S 0.86255 28 10 H 1S 0.85079 29 11 H 1S 0.86249 30 12 H 1S 0.86250 31 13 H 1S 0.86533 32 14 H 1S 0.85615 33 15 H 1S 0.85615 34 16 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268513 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280283 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280312 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268434 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153932 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153868 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 0.865337 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862575 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862552 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850786 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862491 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862503 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 0.865330 0.000000 0.000000 0.000000 14 H 0.000000 0.856145 0.000000 0.000000 15 H 0.000000 0.000000 0.856150 0.000000 16 H 0.000000 0.000000 0.000000 0.850789 Mulliken charges: 1 1 C -0.268513 2 C -0.280283 3 C -0.280312 4 C -0.268434 5 C -0.153932 6 C -0.153868 7 H 0.134663 8 H 0.137425 9 H 0.137448 10 H 0.149214 11 H 0.137509 12 H 0.137497 13 H 0.134670 14 H 0.143855 15 H 0.143850 16 H 0.149211 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015361 2 C 0.000992 3 C 0.000991 4 C 0.015451 5 C -0.016424 6 C -0.016371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5309 Y= -0.0002 Z= 0.1481 Tot= 0.5511 N-N= 1.440425053808D+02 E-N=-2.461356430021D+02 KE=-2.102678787120D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057611 -1.075154 2 O -0.952587 -0.971379 3 O -0.926232 -0.941272 4 O -0.805942 -0.818300 5 O -0.751862 -0.777594 6 O -0.656488 -0.680197 7 O -0.619257 -0.613082 8 O -0.588224 -0.586461 9 O -0.530469 -0.499584 10 O -0.512325 -0.489800 11 O -0.501765 -0.505176 12 O -0.462283 -0.453825 13 O -0.461071 -0.480604 14 O -0.440191 -0.447672 15 O -0.429274 -0.457720 16 O -0.327543 -0.360853 17 O -0.325306 -0.354721 18 V 0.017314 -0.260072 19 V 0.030644 -0.254577 20 V 0.098248 -0.218336 21 V 0.184946 -0.168038 22 V 0.193662 -0.188128 23 V 0.209661 -0.151703 24 V 0.210112 -0.237018 25 V 0.216300 -0.211585 26 V 0.218229 -0.178891 27 V 0.224914 -0.243710 28 V 0.229012 -0.244557 29 V 0.234931 -0.245954 30 V 0.238248 -0.189034 31 V 0.239730 -0.207075 32 V 0.244451 -0.201734 33 V 0.244616 -0.228608 34 V 0.249274 -0.209628 Total kinetic energy from orbitals=-2.102678787120D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RPM6|ZDO|C6H10|ZW4415|08-Mar-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integra l=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.398277163,-1. 3996067179,0.5041245348|C,1.4533479168,-0.7046214191,-0.2448992045|C,1 .4636833158,0.6772542857,-0.2641301251|C,-0.3770176346,1.4207442719,0. 465016318|C,-1.2524409137,0.7114629603,-0.331418826|C,-1.262914553,-0. 6994882045,-0.3118738779|H,-0.2913229476,-2.4722535807,0.4113234919|H, 1.9663896384,-1.2537766459,0.5346599132|H,1.985122805,1.2400641617,0.4 998857354|H,-0.0770025587,1.0618694433,1.4446064496|H,-1.8250342124,1. 2224424108,-1.1049921028|H,-1.8434426674,-1.2229834469,-1.0710304091|H ,-0.253615644,2.4886002128,0.3426391181|H,1.3162667161,1.2176017483,-1 .1914222195|H,1.2976628918,-1.2688347402,-1.1565260567|H,-0.0929379895 ,-1.0188067394,1.4737612605||Version=EM64W-G09RevD.01|State=1-A|HF=0.1 128604|RMSD=4.647e-009|RMSF=6.732e-005|Dipole=0.2080638,-0.00097,0.061 0235|PG=C01 [X(C6H10)]||@ AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 1 minutes 17.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 17:04:25 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.398277163,-1.3996067179,0.5041245348 C,0,1.4533479168,-0.7046214191,-0.2448992045 C,0,1.4636833158,0.6772542857,-0.2641301251 C,0,-0.3770176346,1.4207442719,0.465016318 C,0,-1.2524409137,0.7114629603,-0.331418826 C,0,-1.262914553,-0.6994882045,-0.3118738779 H,0,-0.2913229476,-2.4722535807,0.4113234919 H,0,1.9663896384,-1.2537766459,0.5346599132 H,0,1.985122805,1.2400641617,0.4998857354 H,0,-0.0770025587,1.0618694433,1.4446064496 H,0,-1.8250342124,1.2224424108,-1.1049921028 H,0,-1.8434426674,-1.2229834469,-1.0710304091 H,0,-0.253615644,2.4886002128,0.3426391181 H,0,1.3162667161,1.2176017483,-1.1914222195 H,0,1.2976628918,-1.2688347402,-1.1565260567 H,0,-0.0929379895,-1.0188067394,1.4737612605 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1148 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3797 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.082 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0856 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.382 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.0833 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1149 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0828 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.0833 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3798 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0855 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0819 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4111 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.0897 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0897 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 99.9307 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 102.0561 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 87.41 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 120.9502 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 121.7717 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 113.3644 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.8804 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 89.6096 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 90.061 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 120.9016 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 120.6709 calculate D2E/DX2 analytically ! ! A12 A(8,2,15) 114.191 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.8894 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 120.8978 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 120.6385 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 89.6069 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 90.076 calculate D2E/DX2 analytically ! ! A18 A(9,3,14) 114.221 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 99.9327 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 87.3837 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 102.0473 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 121.7553 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 120.9613 calculate D2E/DX2 analytically ! ! A24 A(10,4,13) 113.3815 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 120.7111 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 120.1405 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 118.3467 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 120.7247 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 120.1405 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 118.3374 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 52.0576 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 174.9907 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -70.8181 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 176.8975 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -60.1694 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) 54.0218 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) -69.7569 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,8) 53.1762 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,15) 167.3674 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -59.6304 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 109.9739 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -170.255 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) -0.6507 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,5) 33.4922 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,12) -156.9035 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.0056 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 102.011 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -102.4644 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -101.9989 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,9) 0.0065 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 155.5311 calculate D2E/DX2 analytically ! ! D22 D(15,2,3,4) 102.4666 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,9) -155.528 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,14) -0.0034 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -52.0683 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 69.7251 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) -176.9178 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,5) -174.9982 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,10) -53.2048 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,13) 60.1523 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) 70.7808 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,10) -167.4259 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,13) -54.0688 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 59.6135 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,11) -109.9638 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,6) -33.4755 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,11) 156.9471 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 170.2332 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,11) 0.6558 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) 0.012 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,12) -169.7758 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,1) 169.7725 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,12) -0.0153 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398277 -1.399607 0.504125 2 6 0 1.453348 -0.704621 -0.244899 3 6 0 1.463683 0.677254 -0.264130 4 6 0 -0.377018 1.420744 0.465016 5 6 0 -1.252441 0.711463 -0.331419 6 6 0 -1.262915 -0.699488 -0.311874 7 1 0 -0.291323 -2.472254 0.411323 8 1 0 1.966390 -1.253777 0.534660 9 1 0 1.985123 1.240064 0.499886 10 1 0 -0.077003 1.061869 1.444606 11 1 0 -1.825034 1.222442 -1.104992 12 1 0 -1.843443 -1.222983 -1.071030 13 1 0 -0.253616 2.488600 0.342639 14 1 0 1.316267 1.217602 -1.191422 15 1 0 1.297663 -1.268835 -1.156526 16 1 0 -0.092938 -1.018807 1.473761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114842 0.000000 3 C 2.893175 1.382048 0.000000 4 C 2.820702 2.893337 2.114855 0.000000 5 C 2.425767 3.055172 2.717173 1.379766 0.000000 6 C 1.379716 2.717093 3.054838 2.425646 1.411125 7 H 1.081953 2.568857 3.668199 3.894311 3.407560 8 H 2.369356 1.082818 2.149339 3.556609 3.869513 9 H 3.556470 2.149254 1.082762 2.369297 3.384125 10 H 2.654541 2.883902 2.332686 1.085540 2.158404 11 H 3.391170 3.898862 3.438014 2.144995 1.089669 12 H 2.144950 3.438026 3.898599 3.391038 2.153692 13 H 3.894247 3.668186 2.568708 1.081906 2.147143 14 H 3.558696 2.147007 1.083318 2.377450 2.755729 15 H 2.377199 1.083346 2.147370 3.559184 3.332478 16 H 1.085558 2.333132 2.884434 2.655123 2.756258 6 7 8 9 10 6 C 0.000000 7 H 2.147022 0.000000 8 H 3.384119 2.568495 0.000000 9 H 3.869181 4.355612 2.494154 0.000000 10 H 2.755720 3.688310 3.219576 2.275217 0.000000 11 H 2.153795 4.278114 4.816120 4.134397 3.095457 12 H 1.089669 2.483370 4.134491 4.815838 3.830051 13 H 3.407489 4.961473 4.355534 2.568174 1.811377 14 H 3.331819 4.332225 3.083785 1.818900 2.985649 15 H 2.755748 2.535990 1.818662 3.083971 3.753369 16 H 2.158542 1.811253 2.275511 3.220135 2.080941 11 12 13 14 15 11 H 0.000000 12 H 2.445731 0.000000 13 H 2.483576 4.278068 0.000000 14 H 3.142493 3.994335 2.536397 0.000000 15 H 3.995041 3.142603 4.332699 2.486751 0.000000 16 H 3.830578 3.095468 3.688788 3.753743 2.985749 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 -0.378620 -1.410604 0.509591 2 6 0 1.457195 -0.689966 -0.253966 3 6 0 1.456073 0.692082 -0.254002 4 6 0 -0.380743 1.410097 0.509655 5 6 0 -1.260894 0.704704 -0.285022 6 6 0 -1.259670 -0.706421 -0.285076 7 1 0 -0.264218 -2.480937 0.400396 8 1 0 1.984984 -1.245614 0.511011 9 1 0 1.983039 1.248539 0.510875 10 1 0 -0.064840 1.040162 1.480093 11 1 0 -1.847838 1.221605 -1.043763 12 1 0 -1.845971 -1.224125 -1.043766 13 1 0 -0.267638 2.480535 0.400610 14 1 0 1.291973 1.244005 -1.171624 15 1 0 1.293989 -1.242745 -1.171264 16 1 0 -0.063521 -1.040779 1.480352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988048 3.8657579 2.4552309 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.715488838562 -2.665655743248 0.962986999775 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 2.753699438058 -1.303846007593 -0.479925510557 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 2.751578824883 1.307845652527 -0.479995032757 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 -0.719500837003 2.664697481265 0.963107948641 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 -2.382743902388 1.331697309528 -0.538612742980 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 -2.380431254630 -1.334942228903 -0.538714911663 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 -0.499299311401 -4.688290547136 0.756638953373 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 3.751075536124 -2.353869860636 0.965670898677 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 3.747400025716 2.359395924588 0.965413884910 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 -0.122530052595 1.965621600645 2.796970255669 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 -3.491907498626 2.308498943743 -1.972426199837 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 -3.488380428217 -2.313261406060 -1.972432777463 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 -0.505762398880 4.687531528951 0.757042270566 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 2.441475919770 2.350829351676 -2.214048993701 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 2.445285471566 -2.348447299200 -2.213369031871 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 -0.120037845605 -1.966787018021 2.797460236925 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 144.0425053808 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.112860360268 A.U. after 2 cycles NFock= 1 Conv=0.34D-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=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-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=2.45D-06 Max=1.10D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.50D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.13D-08 Max=2.27D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.78D-09 Max=3.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -- -1.05761 -0.95259 -0.92623 -0.80594 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58822 -0.53047 -0.51232 Alpha occ. eigenvalues -- -0.50177 -0.46228 -0.46107 -0.44019 -0.42927 Alpha occ. eigenvalues -- -0.32754 -0.32531 Alpha virt. eigenvalues -- 0.01731 0.03064 0.09825 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20966 0.21011 0.21630 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22901 0.23493 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05761 -0.95259 -0.92623 -0.80594 -0.75186 1 1 C 1S 0.34943 -0.08911 0.47059 0.36866 -0.04130 2 1PX -0.04162 0.11787 -0.05604 0.05850 0.16479 3 1PY 0.09843 -0.03970 -0.01116 -0.08493 -0.02299 4 1PZ -0.05786 0.03546 -0.05756 0.12099 0.05068 5 2 C 1S 0.27675 0.50629 0.11937 -0.12813 0.40905 6 1PX -0.04598 0.04468 -0.03275 -0.05733 0.03715 7 1PY 0.06271 0.14400 -0.08515 -0.08318 -0.27841 8 1PZ 0.01256 -0.00507 0.01092 0.06214 -0.00317 9 3 C 1S 0.27677 0.50631 -0.11930 -0.12811 -0.40903 10 1PX -0.04588 0.04492 0.03289 -0.05746 -0.03672 11 1PY -0.06278 -0.14392 -0.08511 0.08312 -0.27835 12 1PZ 0.01257 -0.00507 -0.01093 0.06216 0.00320 13 4 C 1S 0.34943 -0.08904 -0.47057 0.36871 0.04133 14 1PX -0.04145 0.11780 0.05605 0.05842 -0.16475 15 1PY -0.09850 0.03988 -0.01104 0.08500 -0.02320 16 1PZ -0.05785 0.03545 0.05756 0.12098 -0.05068 17 5 C 1S 0.42090 -0.30382 -0.28789 -0.26958 0.18319 18 1PX 0.08923 0.01586 -0.08295 0.14977 -0.01613 19 1PY -0.06846 0.06945 -0.20469 0.20409 0.12112 20 1PZ 0.05901 -0.01156 -0.06469 0.17735 0.00871 21 6 C 1S 0.42094 -0.30387 0.28781 -0.26959 -0.18316 22 1PX 0.08910 0.01599 0.08325 0.15010 0.01595 23 1PY 0.06858 -0.06939 -0.20465 -0.20386 0.12114 24 1PZ 0.05902 -0.01158 0.06470 0.17734 -0.00871 25 7 H 1S 0.12148 -0.01621 0.22681 0.21649 0.00738 26 8 H 1S 0.11311 0.21076 0.07932 -0.01912 0.28973 27 9 H 1S 0.11313 0.21079 -0.07930 -0.01910 -0.28969 28 10 H 1S 0.16157 -0.00761 -0.17525 0.23626 -0.03397 29 11 H 1S 0.13877 -0.12357 -0.13520 -0.18303 0.11911 30 12 H 1S 0.13879 -0.12361 0.13518 -0.18305 -0.11909 31 13 H 1S 0.12148 -0.01616 -0.22678 0.21654 -0.00737 32 14 H 1S 0.11884 0.19673 -0.08203 -0.05946 -0.27192 33 15 H 1S 0.11881 0.19668 0.08210 -0.05942 0.27203 34 16 H 1S 0.16151 -0.00765 0.17526 0.23626 0.03397 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58822 -0.53047 -0.51232 1 1 C 1S 0.23983 0.06002 -0.00921 -0.00422 -0.02875 2 1PX 0.14997 -0.01527 0.08317 0.24089 -0.00970 3 1PY -0.11913 -0.34618 -0.09862 -0.04816 0.04891 4 1PZ 0.25303 -0.15542 0.15898 0.30683 -0.14793 5 2 C 1S -0.14381 0.01034 -0.00308 -0.02078 -0.02222 6 1PX -0.03192 0.00572 0.20014 -0.10969 0.11601 7 1PY 0.09366 -0.09569 -0.04443 -0.19091 -0.56128 8 1PZ 0.04966 -0.13613 0.42611 -0.22207 0.02996 9 3 C 1S 0.14382 0.01035 -0.00308 -0.02074 -0.02206 10 1PX 0.03178 0.00558 0.20011 -0.11005 0.11522 11 1PY 0.09363 0.09570 0.04480 0.19071 0.56154 12 1PZ -0.04976 -0.13613 0.42624 -0.22213 0.03011 13 4 C 1S -0.23979 0.06012 -0.00922 -0.00417 -0.02881 14 1PX -0.14988 -0.01571 0.08309 0.24087 -0.00965 15 1PY -0.11922 0.34629 0.09870 0.04830 -0.04908 16 1PZ -0.25298 -0.15533 0.15893 0.30672 -0.14788 17 5 C 1S 0.28062 0.00136 0.02502 -0.01990 0.01981 18 1PX -0.07068 -0.13060 -0.20767 -0.18620 0.14038 19 1PY 0.16662 0.29711 -0.03827 -0.28627 -0.05522 20 1PZ -0.11740 -0.23163 -0.13221 -0.15997 0.07070 21 6 C 1S -0.28058 0.00140 0.02501 -0.01987 0.01976 22 1PX 0.07035 -0.13016 -0.20775 -0.18679 0.14031 23 1PY 0.16663 -0.29734 0.03794 0.28594 0.05546 24 1PZ 0.11736 -0.23167 -0.13220 -0.16007 0.07072 25 7 H 1S 0.18740 0.26309 0.05764 0.03530 -0.03374 26 8 H 1S -0.07768 -0.02112 0.28210 -0.07462 0.25506 27 9 H 1S 0.07763 -0.02110 0.28218 -0.07465 0.25531 28 10 H 1S -0.24392 -0.14806 0.10473 0.23681 -0.10529 29 11 H 1S 0.25966 0.24394 0.13825 0.04711 -0.10220 30 12 H 1S -0.25957 0.24398 0.13827 0.04728 -0.10227 31 13 H 1S -0.18737 0.26320 0.05764 0.03526 -0.03391 32 14 H 1S 0.12475 0.11904 -0.24219 0.19880 0.16990 33 15 H 1S -0.12473 0.11904 -0.24203 0.19876 0.17008 34 16 H 1S 0.24399 -0.14804 0.10477 0.23683 -0.10536 11 12 13 14 15 O O O O O Eigenvalues -- -0.50177 -0.46228 -0.46107 -0.44019 -0.42927 1 1 C 1S 0.05069 0.00746 0.05264 -0.00574 0.01054 2 1PX -0.08777 0.31210 -0.11579 0.07459 -0.10596 3 1PY 0.48461 -0.04681 -0.01072 0.32988 -0.05716 4 1PZ 0.11782 -0.22832 -0.29299 0.03703 -0.23687 5 2 C 1S 0.02237 -0.01007 0.00116 -0.00361 0.00031 6 1PX 0.00032 -0.30370 -0.11727 -0.16872 0.15865 7 1PY -0.00363 0.03434 -0.00216 -0.10874 -0.00082 8 1PZ 0.04551 0.18756 -0.27126 0.05006 0.37574 9 3 C 1S -0.02238 -0.01005 -0.00101 -0.00358 -0.00036 10 1PX -0.00031 -0.30199 0.12111 -0.16930 -0.15827 11 1PY -0.00343 -0.03481 -0.00151 0.10849 -0.00108 12 1PZ -0.04552 0.19123 0.26856 0.04912 -0.37573 13 4 C 1S -0.05069 0.00665 -0.05275 -0.00570 -0.01053 14 1PX 0.08718 0.31351 0.11172 0.07507 0.10597 15 1PY 0.48474 0.04705 -0.01166 -0.32977 -0.05652 16 1PZ -0.11772 -0.22425 0.29628 0.03693 0.23684 17 5 C 1S -0.06367 -0.02250 0.06567 -0.04703 0.02034 18 1PX -0.14272 0.28291 -0.25330 0.04253 -0.14739 19 1PY 0.00382 -0.18508 0.02671 0.38675 -0.00578 20 1PZ -0.20124 -0.27741 -0.20485 -0.19891 -0.13739 21 6 C 1S 0.06372 -0.02340 -0.06541 -0.04694 -0.02027 22 1PX 0.14276 0.28612 0.24922 0.04307 0.14725 23 1PY 0.00427 0.18592 0.02409 -0.38670 -0.00496 24 1PZ 0.20126 -0.27455 0.20835 -0.19896 0.13770 25 7 H 1S -0.34738 0.08588 0.05294 -0.26956 0.06280 26 8 H 1S 0.03506 -0.02647 -0.20543 0.00914 0.28241 27 9 H 1S -0.03499 -0.02367 0.20559 0.00843 -0.28226 28 10 H 1S -0.18674 -0.09007 0.20113 0.15834 0.18443 29 11 H 1S 0.12681 -0.05294 0.27315 0.22232 0.16183 30 12 H 1S -0.12690 -0.05675 -0.27205 0.22241 -0.16215 31 13 H 1S 0.34738 0.08506 -0.05443 -0.26951 -0.06235 32 14 H 1S 0.02454 -0.09318 -0.19917 0.03152 0.27936 33 15 H 1S -0.02447 -0.09045 0.20050 0.03083 -0.27939 34 16 H 1S 0.18672 -0.09287 -0.19958 0.15829 -0.18466 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32531 0.01731 0.03064 0.09825 1 1 C 1S -0.05748 0.04452 0.08130 -0.01819 -0.04930 2 1PX -0.46791 0.03568 0.47972 0.03012 -0.34790 3 1PY -0.16044 0.03845 0.14510 -0.00640 -0.09854 4 1PZ 0.26429 0.04225 -0.28352 -0.02149 0.17986 5 2 C 1S 0.02549 -0.07509 -0.04533 0.07009 0.05843 6 1PX 0.21854 0.47705 0.21411 -0.48723 -0.34836 7 1PY -0.02240 0.10033 0.04231 -0.07062 -0.05652 8 1PZ -0.10914 -0.18569 -0.09083 0.19702 0.14640 9 3 C 1S -0.02562 -0.07509 -0.04537 -0.07012 -0.05846 10 1PX -0.21741 0.47775 0.21418 0.48731 0.34842 11 1PY -0.02301 -0.09955 -0.04196 -0.06988 -0.05599 12 1PZ 0.10871 -0.18591 -0.09084 -0.19700 -0.14639 13 4 C 1S 0.05751 0.04440 0.08122 0.01822 0.04922 14 1PX 0.46813 0.03464 0.47988 -0.03013 0.34799 15 1PY -0.15985 -0.03804 -0.14442 -0.00645 -0.09803 16 1PZ -0.26436 0.04291 -0.28370 0.02152 -0.17996 17 5 C 1S 0.00053 -0.00636 0.00424 -0.01673 0.05365 18 1PX 0.20695 0.34139 -0.22886 0.34346 -0.30369 19 1PY -0.03510 -0.02142 0.04712 -0.00897 0.00256 20 1PZ -0.25458 -0.29641 0.20911 -0.29256 0.29870 21 6 C 1S -0.00059 -0.00629 0.00417 0.01667 -0.05358 22 1PX -0.20601 0.34187 -0.22881 -0.34346 0.30369 23 1PY -0.03540 0.02207 -0.04752 -0.00951 0.00303 24 1PZ 0.25385 -0.29699 0.20911 0.29255 -0.29871 25 7 H 1S 0.04133 -0.00880 -0.00707 -0.00185 -0.02132 26 8 H 1S 0.05214 -0.01014 -0.04852 -0.04301 0.00083 27 9 H 1S -0.05220 -0.00999 -0.04853 0.04303 -0.00081 28 10 H 1S 0.00678 0.09708 -0.01202 0.07276 -0.01735 29 11 H 1S 0.05378 0.00661 0.03358 0.01095 -0.00095 30 12 H 1S -0.05378 0.00670 0.03364 -0.01091 0.00088 31 13 H 1S -0.04134 -0.00870 -0.00703 0.00184 0.02135 32 14 H 1S -0.07567 -0.02337 -0.04273 0.03127 0.00193 33 15 H 1S 0.07561 -0.02356 -0.04274 -0.03124 -0.00191 34 16 H 1S -0.00655 0.09709 -0.01208 -0.07279 0.01744 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20966 0.21011 0.21630 1 1 C 1S 0.03936 -0.14400 -0.02933 -0.01808 0.14478 2 1PX -0.13006 0.22026 0.00115 0.00920 -0.10909 3 1PY 0.22580 -0.08945 0.00126 -0.04011 0.40404 4 1PZ -0.02669 0.31187 -0.00582 -0.01828 0.08103 5 2 C 1S 0.01090 0.00309 0.20556 -0.02882 0.01615 6 1PX -0.00029 -0.01143 -0.07175 -0.17088 -0.00052 7 1PY 0.02362 -0.00190 0.62772 0.00897 -0.01642 8 1PZ 0.00050 -0.00453 0.01809 -0.40000 -0.04776 9 3 C 1S -0.01089 0.00311 -0.20619 -0.02105 0.01617 10 1PX 0.00025 -0.01142 0.06411 -0.17333 -0.00056 11 1PY 0.02363 0.00182 0.62723 -0.03360 0.01593 12 1PZ -0.00051 -0.00453 -0.03373 -0.39852 -0.04774 13 4 C 1S -0.03962 -0.14401 0.02878 -0.01925 0.14554 14 1PX 0.13009 0.22008 -0.00088 0.00923 -0.10974 15 1PY 0.22594 0.08927 0.00256 0.03998 -0.40401 16 1PZ 0.02721 0.31190 0.00524 -0.01837 0.07880 17 5 C 1S -0.14345 0.07226 0.00679 0.02399 -0.24247 18 1PX 0.05682 0.29673 0.00668 0.00108 -0.07285 19 1PY 0.56932 0.06205 -0.03675 0.01801 -0.15108 20 1PZ 0.04766 0.29511 -0.00626 0.00474 -0.07019 21 6 C 1S 0.14349 0.07201 -0.00601 0.02424 -0.24152 22 1PX -0.05730 0.29685 -0.00662 0.00128 -0.07155 23 1PY 0.56917 -0.06246 -0.03733 -0.01648 0.15033 24 1PZ -0.04715 0.29510 0.00637 0.00446 -0.06915 25 7 H 1S 0.24708 0.04528 0.02599 -0.02886 0.29887 26 8 H 1S 0.00908 0.00536 0.17271 0.40927 0.02796 27 9 H 1S -0.00908 0.00538 -0.15699 0.41540 0.02818 28 10 H 1S 0.07495 -0.20596 -0.01887 0.03898 -0.28503 29 11 H 1S -0.11045 0.31088 0.01406 -0.02105 0.16594 30 12 H 1S 0.11099 0.31067 -0.01476 -0.02051 0.16636 31 13 H 1S -0.24679 0.04576 -0.02697 -0.02774 0.29795 32 14 H 1S -0.00330 -0.00746 -0.17330 -0.36218 -0.06325 33 15 H 1S 0.00329 -0.00747 0.15879 -0.36908 -0.06345 34 16 H 1S -0.07531 -0.20576 0.02009 0.03833 -0.28675 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22491 0.22901 0.23493 0.23825 1 1 C 1S -0.21378 -0.16670 0.39970 0.00833 -0.18685 2 1PX 0.23229 -0.01937 0.04590 -0.01068 -0.05078 3 1PY -0.03983 -0.11534 -0.14251 -0.01595 0.36981 4 1PZ 0.34120 -0.15133 0.14485 0.01108 0.00840 5 2 C 1S -0.00719 -0.08912 0.09933 0.47077 -0.02603 6 1PX -0.01923 -0.03852 0.02259 0.13185 0.00523 7 1PY -0.00745 -0.02350 -0.06805 0.03010 -0.04013 8 1PZ 0.00284 -0.01451 -0.01958 0.06187 0.02935 9 3 C 1S 0.00705 0.08913 0.09916 -0.47036 0.02605 10 1PX 0.01919 0.03859 0.02243 -0.13186 -0.00520 11 1PY -0.00754 -0.02344 0.06785 0.03029 -0.04014 12 1PZ -0.00269 0.01448 -0.01958 -0.06183 -0.02943 13 4 C 1S 0.21290 0.16695 0.39975 -0.00872 0.18652 14 1PX -0.23172 0.01933 0.04578 0.01067 0.05094 15 1PY -0.03796 -0.11623 0.14242 -0.01607 0.36960 16 1PZ -0.34159 0.15128 0.14476 -0.01113 -0.00743 17 5 C 1S -0.35176 -0.34042 -0.00650 -0.07413 0.15191 18 1PX -0.24836 0.13165 -0.05837 0.04251 0.07877 19 1PY -0.03101 0.05512 -0.03318 -0.00416 -0.28389 20 1PZ -0.17360 0.15551 -0.08053 0.07027 0.10140 21 6 C 1S 0.35295 0.33982 -0.00623 0.07424 -0.15058 22 1PX 0.24885 -0.13196 -0.05837 -0.04248 -0.07852 23 1PY -0.03137 0.05530 0.03329 -0.00433 -0.28505 24 1PZ 0.17412 -0.15557 -0.08058 -0.07025 -0.10187 25 7 H 1S 0.14768 -0.00112 -0.38425 -0.00063 0.43452 26 8 H 1S 0.00318 0.07193 -0.07837 -0.40788 -0.02393 27 9 H 1S -0.00319 -0.07192 -0.07813 0.40746 0.02398 28 10 H 1S 0.20216 -0.31441 -0.32136 -0.00303 -0.02501 29 11 H 1S 0.04803 0.39997 -0.05167 0.11418 0.10957 30 12 H 1S -0.04867 -0.39952 -0.05180 -0.11428 -0.11121 31 13 H 1S -0.14914 0.00176 -0.38426 0.00102 -0.43406 32 14 H 1S -0.00433 -0.03626 -0.10345 0.25350 -0.01865 33 15 H 1S 0.00462 0.03621 -0.10369 -0.25388 0.01857 34 16 H 1S -0.20062 0.31398 -0.32136 0.00329 0.02440 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24927 1 1 C 1S 0.09203 0.00098 0.10191 0.31164 2 1PX -0.12669 -0.00467 0.04619 0.02330 3 1PY -0.14256 0.02446 0.01125 0.08957 4 1PZ -0.22885 0.01037 0.05704 0.17348 5 2 C 1S -0.04497 0.10714 -0.35885 -0.06454 6 1PX -0.00375 -0.16398 -0.05240 0.01035 7 1PY 0.03317 0.00477 0.27315 0.01617 8 1PZ 0.00755 -0.45101 0.04741 -0.00125 9 3 C 1S -0.04519 -0.10703 -0.35956 0.06481 10 1PX -0.00378 0.16416 -0.05209 -0.01034 11 1PY -0.03325 0.00523 -0.27269 0.01635 12 1PZ 0.00741 0.45145 0.04753 0.00117 13 4 C 1S 0.09286 -0.00105 0.10157 -0.31170 14 1PX -0.12661 0.00463 0.04622 -0.02361 15 1PY 0.14385 0.02448 -0.01130 0.08983 16 1PZ -0.22866 -0.01038 0.05686 -0.17366 17 5 C 1S -0.29780 0.01272 0.01748 -0.06279 18 1PX 0.06840 0.01029 -0.03845 0.19820 19 1PY -0.24392 -0.02374 0.01497 -0.05201 20 1PZ 0.12825 0.01393 -0.02851 0.26131 21 6 C 1S -0.29859 -0.01272 0.01769 0.06261 22 1PX 0.06787 -0.01023 -0.03863 -0.19804 23 1PY 0.24298 -0.02377 -0.01496 -0.05215 24 1PZ 0.12799 -0.01391 -0.02879 -0.26120 25 7 H 1S -0.19836 0.02456 -0.06179 -0.10418 26 8 H 1S 0.04066 0.27114 0.33125 0.05586 27 9 H 1S 0.04099 -0.27162 0.33154 -0.05609 28 10 H 1S 0.17185 0.01587 -0.12825 0.38451 29 11 H 1S 0.39642 0.01085 -0.05116 0.28390 30 12 H 1S 0.39627 -0.01084 -0.05152 -0.28363 31 13 H 1S -0.20008 -0.02451 -0.06154 0.10404 32 14 H 1S 0.04569 0.42631 0.37437 -0.05674 33 15 H 1S 0.04561 -0.42601 0.37411 0.05644 34 16 H 1S 0.17217 -0.01582 -0.12856 -0.38421 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12396 2 1PX 0.03122 0.98526 3 1PY -0.03047 0.00287 1.08813 4 1PZ 0.03544 0.02433 0.04795 1.07115 5 2 C 1S 0.01372 0.10893 0.04834 -0.06664 1.11907 6 1PX -0.13452 -0.39971 -0.14940 0.22187 0.01119 7 1PY -0.01952 -0.08605 -0.01751 0.05003 -0.05831 8 1PZ 0.04804 0.17375 0.05809 -0.09421 -0.00609 9 3 C 1S -0.00427 0.00869 -0.00407 -0.01254 0.30550 10 1PX 0.03243 0.00864 0.00735 0.01819 -0.07354 11 1PY -0.00089 0.02249 0.01020 -0.01453 -0.49439 12 1PZ -0.01397 -0.00303 -0.00281 -0.00979 0.03027 13 4 C 1S -0.03373 -0.04133 -0.02947 0.01848 -0.00427 14 1PX -0.04139 -0.22930 -0.07244 0.12792 0.00868 15 1PY 0.02942 0.07208 0.02697 -0.04449 0.00409 16 1PZ 0.01851 0.12796 0.04471 -0.11504 -0.01255 17 5 C 1S -0.00276 0.00241 -0.01312 -0.00889 -0.00625 18 1PX 0.00706 0.00222 0.01872 0.01479 -0.03930 19 1PY 0.00749 -0.02565 0.01554 -0.00069 0.00575 20 1PZ -0.01580 0.02079 -0.00112 -0.01490 0.02948 21 6 C 1S 0.29857 -0.33409 0.25599 -0.27040 -0.00181 22 1PX 0.36429 0.19588 0.34444 -0.51658 -0.02100 23 1PY -0.23859 0.30680 -0.06609 0.18039 -0.00430 24 1PZ 0.25169 -0.62779 0.12722 0.07696 0.02367 25 7 H 1S 0.55283 0.07333 -0.80667 -0.10585 -0.00498 26 8 H 1S -0.00043 0.02489 0.00042 -0.01252 0.55473 27 9 H 1S 0.00896 0.03438 0.01420 -0.02078 -0.00973 28 10 H 1S 0.00453 0.00085 0.01641 0.00243 -0.00850 29 11 H 1S 0.03982 -0.05912 0.02664 -0.02001 0.00346 30 12 H 1S -0.01270 0.01414 -0.00702 0.02014 0.00422 31 13 H 1S 0.01342 0.01320 0.00995 -0.00217 0.00903 32 14 H 1S 0.00881 0.03338 0.01343 -0.01840 -0.00745 33 15 H 1S 0.00667 0.01390 0.00272 -0.01081 0.55449 34 16 H 1S 0.55219 0.24651 0.30644 0.70782 0.00530 6 7 8 9 10 6 1PX 1.02281 7 1PY -0.00965 1.02267 8 1PZ 0.03901 0.00818 1.11573 9 3 C 1S -0.07438 0.49417 0.03021 1.11907 10 1PX 0.66168 0.05279 -0.22471 0.01107 1.02283 11 1PY -0.05072 -0.64651 0.01999 0.05839 0.00965 12 1PZ -0.22466 -0.02021 0.19343 -0.00607 0.03900 13 4 C 1S 0.03244 0.00095 -0.01398 0.01371 -0.13449 14 1PX 0.00868 -0.02249 -0.00304 0.10902 -0.39999 15 1PY -0.00737 0.01017 0.00281 -0.04819 0.14885 16 1PZ 0.01819 0.01457 -0.00980 -0.06671 0.22207 17 5 C 1S 0.01331 0.00013 -0.00548 -0.00181 0.00220 18 1PX 0.21612 0.02946 -0.08625 -0.02102 -0.00765 19 1PY -0.02301 -0.00577 0.01101 0.00427 -0.00049 20 1PZ -0.17261 -0.02476 0.06743 0.02368 0.01319 21 6 C 1S 0.00221 0.00069 0.00571 -0.00626 0.01336 22 1PX -0.00768 0.02387 -0.00272 -0.03932 0.21614 23 1PY 0.00048 0.00600 -0.00784 -0.00582 0.02338 24 1PZ 0.01323 -0.02095 0.00324 0.02950 -0.17265 25 7 H 1S 0.00256 -0.00106 -0.00024 0.00903 0.00545 26 8 H 1S 0.38406 -0.39819 0.59533 -0.00973 0.01899 27 9 H 1S 0.01904 -0.01501 -0.01894 0.55480 0.38346 28 10 H 1S 0.05384 0.00738 -0.01924 0.00532 -0.02226 29 11 H 1S -0.00330 -0.00007 0.00161 0.00421 -0.02532 30 12 H 1S -0.02534 -0.00145 0.00862 0.00347 -0.00332 31 13 H 1S 0.00542 0.01366 -0.00214 -0.00497 0.00254 32 14 H 1S 0.01685 -0.01202 0.00263 0.55448 -0.14461 33 15 H 1S -0.14399 -0.39674 -0.69503 -0.00748 0.01682 34 16 H 1S -0.02222 0.00133 0.01233 -0.00851 0.05386 11 12 13 14 15 11 1PY 1.02272 12 1PZ -0.00812 1.11569 13 4 C 1S 0.01931 0.04800 1.12398 14 1PX 0.08546 0.17380 0.03114 0.98520 15 1PY -0.01715 -0.05784 0.03054 -0.00301 1.08811 16 1PZ -0.04972 -0.09426 0.03547 0.02444 -0.04790 17 5 C 1S -0.00068 0.00572 0.29852 -0.33381 -0.25636 18 1PX -0.02388 -0.00272 0.36390 0.19668 -0.34399 19 1PY 0.00596 0.00783 0.23914 -0.30638 -0.06702 20 1PZ 0.02097 0.00324 0.25172 -0.62761 -0.12806 21 6 C 1S -0.00012 -0.00550 -0.00276 0.00239 0.01311 22 1PX -0.02912 -0.08624 0.00709 0.00223 -0.01877 23 1PY -0.00579 -0.01115 -0.00748 0.02565 0.01552 24 1PZ 0.02449 0.06742 -0.01581 0.02078 0.00116 25 7 H 1S -0.01366 -0.00214 0.01342 0.01323 -0.00994 26 8 H 1S 0.01506 -0.01896 0.00895 0.03438 -0.01415 27 9 H 1S 0.39886 0.59519 -0.00044 0.02488 -0.00038 28 10 H 1S -0.00137 0.01237 0.55217 0.24710 -0.30638 29 11 H 1S 0.00141 0.00861 -0.01269 0.01417 0.00703 30 12 H 1S 0.00007 0.00162 0.03982 -0.05910 -0.02671 31 13 H 1S 0.00108 -0.00024 0.55290 0.07229 0.80675 32 14 H 1S 0.39629 -0.69517 0.00667 0.01389 -0.00271 33 15 H 1S 0.01211 0.00267 0.00881 0.03340 -0.01339 34 16 H 1S -0.00730 -0.01925 0.00452 0.00088 -0.01639 16 17 18 19 20 16 1PZ 1.07114 17 5 C 1S -0.27036 1.10057 18 1PX -0.51647 -0.05280 1.00963 19 1PY -0.18118 0.02894 -0.02689 0.99303 20 1PZ 0.07704 -0.03461 0.00525 -0.02305 1.05070 21 6 C 1S -0.00890 0.28490 -0.01610 -0.48758 0.03082 22 1PX 0.01476 -0.01696 0.36963 0.01445 -0.24247 23 1PY 0.00070 0.48755 -0.01277 -0.64804 0.01633 24 1PZ -0.01490 0.03091 -0.24245 -0.01680 0.31164 25 7 H 1S -0.00217 0.04893 -0.00304 -0.06706 0.00972 26 8 H 1S -0.02078 0.00203 0.00864 -0.00211 -0.00719 27 9 H 1S -0.01252 0.00801 -0.03159 0.00792 0.03352 28 10 H 1S 0.70766 0.00168 -0.02991 -0.00609 0.00070 29 11 H 1S 0.02012 0.56721 -0.42602 0.37974 -0.56395 30 12 H 1S -0.01999 -0.01954 0.00761 0.01995 -0.00999 31 13 H 1S -0.10568 -0.01343 -0.01602 -0.00254 -0.00268 32 14 H 1S -0.01079 0.00072 -0.02822 0.00426 0.02079 33 15 H 1S -0.01841 0.00161 0.00247 0.00099 -0.00103 34 16 H 1S 0.00240 -0.01652 0.03882 0.01711 -0.03443 21 22 23 24 25 21 6 C 1S 1.10055 22 1PX -0.05271 1.00950 23 1PY -0.02901 0.02693 0.99311 24 1PZ -0.03464 0.00524 0.02305 1.05071 25 7 H 1S -0.01343 -0.01602 0.00249 -0.00265 0.86534 26 8 H 1S 0.00800 -0.03158 -0.00797 0.03352 0.00681 27 9 H 1S 0.00204 0.00864 0.00212 -0.00719 -0.00197 28 10 H 1S -0.01651 0.03884 -0.01705 -0.03442 0.00059 29 11 H 1S -0.01955 0.00767 -0.01995 -0.01000 -0.01274 30 12 H 1S 0.56719 -0.42548 -0.38036 -0.56396 -0.01993 31 13 H 1S 0.04892 -0.00315 0.06704 0.00973 0.00220 32 14 H 1S 0.00161 0.00248 -0.00098 -0.00104 -0.00233 33 15 H 1S 0.00071 -0.02822 -0.00431 0.02080 0.00620 34 16 H 1S 0.00167 -0.02996 0.00605 0.00071 -0.00634 26 27 28 29 30 26 8 H 1S 0.86258 27 9 H 1S -0.02604 0.86255 28 10 H 1S 0.00585 0.00610 0.85079 29 11 H 1S 0.00247 0.00014 0.07757 0.86249 30 12 H 1S 0.00015 0.00247 0.00759 -0.01511 0.86250 31 13 H 1S -0.00197 0.00681 -0.00638 -0.01990 -0.01274 32 14 H 1S 0.07689 -0.01062 0.00105 0.00669 0.00308 33 15 H 1S -0.01058 0.07688 0.00253 0.00308 0.00669 34 16 H 1S 0.00609 0.00584 0.04880 0.00758 0.07758 31 32 33 34 31 13 H 1S 0.86533 32 14 H 1S 0.00619 0.85615 33 15 H 1S -0.00233 -0.02614 0.85615 34 16 H 1S 0.00060 0.00253 0.00105 0.85079 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12396 2 1PX 0.00000 0.98526 3 1PY 0.00000 0.00000 1.08813 4 1PZ 0.00000 0.00000 0.00000 1.07115 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11907 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 1.02281 7 1PY 0.00000 1.02267 8 1PZ 0.00000 0.00000 1.11573 9 3 C 1S 0.00000 0.00000 0.00000 1.11907 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02283 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 1.02272 12 1PZ 0.00000 1.11569 13 4 C 1S 0.00000 0.00000 1.12398 14 1PX 0.00000 0.00000 0.00000 0.98520 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08811 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 1.07114 17 5 C 1S 0.00000 1.10057 18 1PX 0.00000 0.00000 1.00963 19 1PY 0.00000 0.00000 0.00000 0.99303 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 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 1.10055 22 1PX 0.00000 1.00950 23 1PY 0.00000 0.00000 0.99311 24 1PZ 0.00000 0.00000 0.00000 1.05071 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 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 0.86258 27 9 H 1S 0.00000 0.86255 28 10 H 1S 0.00000 0.00000 0.85079 29 11 H 1S 0.00000 0.00000 0.00000 0.86249 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 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 0.85615 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.85079 Gross orbital populations: 1 1 1 C 1S 1.12396 2 1PX 0.98526 3 1PY 1.08813 4 1PZ 1.07115 5 2 C 1S 1.11907 6 1PX 1.02281 7 1PY 1.02267 8 1PZ 1.11573 9 3 C 1S 1.11907 10 1PX 1.02283 11 1PY 1.02272 12 1PZ 1.11569 13 4 C 1S 1.12398 14 1PX 0.98520 15 1PY 1.08811 16 1PZ 1.07114 17 5 C 1S 1.10057 18 1PX 1.00963 19 1PY 0.99303 20 1PZ 1.05070 21 6 C 1S 1.10055 22 1PX 1.00950 23 1PY 0.99311 24 1PZ 1.05071 25 7 H 1S 0.86534 26 8 H 1S 0.86258 27 9 H 1S 0.86255 28 10 H 1S 0.85079 29 11 H 1S 0.86249 30 12 H 1S 0.86250 31 13 H 1S 0.86533 32 14 H 1S 0.85615 33 15 H 1S 0.85615 34 16 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268513 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280283 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280312 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268434 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153932 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153868 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 0.865337 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862575 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862552 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850786 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862491 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862503 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 0.865330 0.000000 0.000000 0.000000 14 H 0.000000 0.856145 0.000000 0.000000 15 H 0.000000 0.000000 0.856150 0.000000 16 H 0.000000 0.000000 0.000000 0.850789 Mulliken charges: 1 1 C -0.268513 2 C -0.280283 3 C -0.280312 4 C -0.268434 5 C -0.153932 6 C -0.153868 7 H 0.134663 8 H 0.137425 9 H 0.137448 10 H 0.149214 11 H 0.137509 12 H 0.137497 13 H 0.134670 14 H 0.143855 15 H 0.143850 16 H 0.149211 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015361 2 C 0.000992 3 C 0.000991 4 C 0.015451 5 C -0.016424 6 C -0.016371 APT charges: 1 1 C -0.219800 2 C -0.303707 3 C -0.303831 4 C -0.219690 5 C -0.194427 6 C -0.194290 7 H 0.154916 8 H 0.150670 9 H 0.150699 10 H 0.122210 11 H 0.154298 12 H 0.154262 13 H 0.154945 14 H 0.135702 15 H 0.135724 16 H 0.122245 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057361 2 C -0.017313 3 C -0.017430 4 C 0.057465 5 C -0.040129 6 C -0.040028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5309 Y= -0.0002 Z= 0.1481 Tot= 0.5511 N-N= 1.440425053808D+02 E-N=-2.461356430025D+02 KE=-2.102678787093D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057611 -1.075154 2 O -0.952587 -0.971379 3 O -0.926232 -0.941272 4 O -0.805942 -0.818300 5 O -0.751862 -0.777594 6 O -0.656488 -0.680197 7 O -0.619257 -0.613082 8 O -0.588224 -0.586461 9 O -0.530469 -0.499584 10 O -0.512325 -0.489800 11 O -0.501765 -0.505176 12 O -0.462283 -0.453825 13 O -0.461071 -0.480604 14 O -0.440191 -0.447672 15 O -0.429274 -0.457720 16 O -0.327543 -0.360853 17 O -0.325306 -0.354721 18 V 0.017314 -0.260072 19 V 0.030644 -0.254577 20 V 0.098248 -0.218336 21 V 0.184946 -0.168038 22 V 0.193662 -0.188128 23 V 0.209661 -0.151703 24 V 0.210112 -0.237018 25 V 0.216300 -0.211585 26 V 0.218229 -0.178891 27 V 0.224914 -0.243710 28 V 0.229012 -0.244557 29 V 0.234931 -0.245954 30 V 0.238248 -0.189034 31 V 0.239730 -0.207075 32 V 0.244451 -0.201734 33 V 0.244616 -0.228608 34 V 0.249274 -0.209628 Total kinetic energy from orbitals=-2.102678787093D+01 Exact polarizability: 62.775 -0.007 67.167 6.711 0.005 33.555 Approx polarizability: 52.490 -0.010 60.163 7.639 0.006 24.968 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 --- -948.8924 -0.8867 -0.0898 -0.0063 3.2994 6.4119 Low frequencies --- 9.0032 145.9554 200.5275 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5126242 4.8967791 3.6320529 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 -- -948.8924 145.9523 200.5274 Red. masses -- 6.8301 2.0482 4.7112 Frc consts -- 3.6233 0.0257 0.1116 IR Inten -- 15.7421 0.5866 2.1870 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 -0.14 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 -0.01 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 0.10 0.06 -0.07 -0.06 -0.04 -0.14 -0.25 -0.14 0.11 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 -0.02 0.28 -0.37 0.09 0.09 0.12 10 1 -0.25 0.07 0.17 0.10 -0.12 0.02 0.03 -0.10 -0.01 11 1 -0.10 0.05 0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 12 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 13 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 0.25 -0.14 -0.11 14 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.29 0.17 0.30 0.09 15 1 0.19 0.05 -0.08 0.20 -0.21 0.29 -0.18 0.30 -0.09 16 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 4 5 6 A A A Frequencies -- 272.2162 354.9889 406.9260 Red. masses -- 2.6566 2.7487 2.0281 Frc consts -- 0.1160 0.2041 0.1979 IR Inten -- 0.4110 0.6353 1.2450 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 0.06 0.35 0.09 0.21 0.26 0.06 0.00 0.09 8 1 -0.03 -0.01 -0.13 0.09 -0.01 0.01 -0.17 -0.03 0.01 9 1 -0.03 0.01 -0.13 0.09 0.01 0.01 0.17 -0.03 -0.01 10 1 -0.12 -0.22 0.14 0.02 -0.47 -0.07 0.28 0.02 -0.13 11 1 0.33 0.04 -0.21 -0.19 0.11 0.10 -0.39 0.01 0.36 12 1 0.33 -0.04 -0.21 -0.19 -0.11 0.10 0.39 0.01 -0.36 13 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 -0.06 0.00 -0.09 14 1 -0.20 0.00 -0.06 0.09 0.01 0.01 0.18 0.06 -0.01 15 1 -0.20 0.00 -0.06 0.09 -0.01 0.01 -0.18 0.06 0.01 16 1 -0.13 0.22 0.14 0.02 0.47 -0.07 -0.28 0.02 0.13 7 8 9 A A A Frequencies -- 467.6846 592.4038 662.0306 Red. masses -- 3.6356 2.3565 1.0869 Frc consts -- 0.4685 0.4873 0.2807 IR Inten -- 3.5679 3.2326 5.9875 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 -0.09 0.02 0.17 0.14 0.08 0.30 -0.02 -0.01 -0.02 8 1 0.30 -0.06 -0.14 0.00 0.00 0.01 0.41 -0.08 -0.29 9 1 -0.30 -0.06 0.14 0.00 0.00 -0.01 0.41 0.08 -0.29 10 1 0.01 0.13 0.00 0.10 0.48 0.17 0.02 0.02 -0.02 11 1 -0.25 0.07 0.22 0.22 -0.04 0.08 -0.03 0.00 0.01 12 1 0.25 0.07 -0.22 -0.22 -0.05 -0.08 -0.03 0.00 0.01 13 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 -0.02 0.01 -0.02 14 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 -0.47 -0.08 0.08 15 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 -0.47 0.07 0.08 16 1 -0.01 0.13 0.00 -0.10 0.48 -0.17 0.02 -0.02 -0.02 10 11 12 A A A Frequencies -- 712.9090 796.7789 863.1575 Red. masses -- 1.1619 1.2235 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7731 0.0023 9.0498 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 0.32 0.10 -0.31 0.40 0.11 -0.33 0.00 0.00 0.00 8 1 0.04 -0.01 -0.04 0.06 -0.02 -0.04 0.22 0.42 0.16 9 1 0.04 0.01 -0.04 -0.06 -0.02 0.04 0.22 -0.42 0.16 10 1 -0.29 0.16 0.18 0.36 -0.14 -0.20 0.02 0.01 -0.01 11 1 0.28 -0.02 -0.24 -0.05 -0.01 0.06 0.03 0.00 -0.03 12 1 0.28 0.02 -0.24 0.05 -0.01 -0.06 0.03 0.00 -0.03 13 1 0.32 -0.10 -0.31 -0.40 0.11 0.33 0.00 0.00 0.00 14 1 -0.01 -0.02 -0.02 -0.03 0.02 0.03 -0.04 0.42 0.26 15 1 -0.01 0.02 -0.02 0.03 0.02 -0.03 -0.04 -0.42 0.26 16 1 -0.29 -0.16 0.18 -0.36 -0.14 0.20 0.02 -0.01 -0.01 13 14 15 A A A Frequencies -- 897.8345 924.2051 927.0162 Red. masses -- 1.2699 1.1336 1.0662 Frc consts -- 0.6031 0.5705 0.5398 IR Inten -- 8.9331 26.7324 0.8781 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 -0.32 -0.02 -0.06 0.45 0.03 -0.03 -0.01 0.00 -0.02 8 1 0.21 0.03 -0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 9 1 0.21 -0.03 -0.10 -0.07 -0.02 0.05 -0.45 0.02 0.25 10 1 -0.27 0.26 0.21 -0.27 -0.11 0.05 -0.04 -0.01 0.02 11 1 -0.20 0.06 0.19 -0.33 0.02 0.27 0.00 0.02 0.03 12 1 -0.20 -0.06 0.20 -0.33 -0.02 0.27 0.00 0.02 -0.03 13 1 -0.32 0.02 -0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 14 1 0.24 0.01 -0.07 -0.10 0.02 0.03 0.46 -0.02 -0.13 15 1 0.23 -0.01 -0.07 -0.09 -0.02 0.03 -0.46 -0.02 0.13 16 1 -0.27 -0.26 0.21 -0.27 0.11 0.05 0.04 -0.01 -0.02 16 17 18 A A A Frequencies -- 954.6849 973.5153 1035.5849 Red. masses -- 1.3245 1.4212 1.1317 Frc consts -- 0.7113 0.7936 0.7151 IR Inten -- 5.4641 2.0708 0.7569 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 0.04 -0.11 0.42 0.17 0.01 -0.05 -0.20 -0.08 0.27 8 1 0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 0.05 -0.16 9 1 0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 0.05 0.16 10 1 -0.31 -0.23 -0.01 0.20 0.00 -0.07 0.39 -0.02 -0.12 11 1 0.10 -0.11 -0.17 0.48 -0.03 -0.42 0.03 0.07 0.00 12 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 -0.03 0.07 0.00 13 1 0.04 0.11 0.42 -0.17 0.01 0.05 0.20 -0.08 -0.27 14 1 0.20 -0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 0.10 15 1 0.20 0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 -0.10 16 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 -0.39 -0.02 0.12 19 20 21 A A A Frequencies -- 1047.8483 1092.2639 1092.6480 Red. masses -- 1.4828 1.2146 1.3302 Frc consts -- 0.9593 0.8537 0.9357 IR Inten -- 10.1508 110.2268 3.2390 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 0.04 0.01 -0.02 0.09 0.01 -0.02 3 6 0.03 0.00 -0.01 0.05 -0.01 -0.02 -0.08 0.01 0.02 4 6 0.01 0.10 -0.04 0.06 -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 -0.39 0.05 -0.28 -0.22 -0.04 0.14 -0.35 -0.03 0.11 8 1 0.13 0.02 -0.08 -0.28 -0.06 0.14 -0.30 -0.10 0.15 9 1 -0.13 0.02 0.08 -0.33 0.08 0.17 0.23 -0.08 -0.11 10 1 -0.15 -0.31 -0.10 -0.36 0.06 0.13 0.29 -0.13 -0.14 11 1 0.04 -0.20 -0.06 0.00 -0.05 0.00 0.00 -0.08 -0.04 12 1 -0.04 -0.20 0.06 0.00 0.06 -0.01 0.00 -0.07 0.04 13 1 0.39 0.05 0.28 -0.29 0.04 0.16 0.29 -0.03 -0.08 14 1 -0.20 0.04 0.05 -0.40 0.08 0.11 0.30 0.00 -0.06 15 1 0.20 0.04 -0.05 -0.33 -0.08 0.10 -0.38 -0.02 0.08 16 1 0.15 -0.31 0.10 -0.30 -0.04 0.10 -0.36 -0.14 0.16 22 23 24 A A A Frequencies -- 1132.4158 1176.4225 1247.8546 Red. masses -- 1.4927 1.2992 1.1549 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3248 3.2321 0.8785 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 0.03 0.00 -0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 8 1 -0.14 -0.46 -0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 9 1 0.14 -0.46 0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 10 1 -0.07 0.04 0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 11 1 -0.01 0.01 0.01 0.20 0.60 0.13 0.26 0.55 0.21 12 1 0.01 0.01 -0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 13 1 -0.03 0.00 0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 14 1 -0.03 0.44 0.17 -0.04 0.00 0.01 0.01 0.01 0.01 15 1 0.03 0.44 -0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 16 1 0.07 0.04 -0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 25 26 27 A A A Frequencies -- 1298.0736 1306.0439 1324.1600 Red. masses -- 1.1636 1.0432 1.1123 Frc consts -- 1.1552 1.0485 1.1491 IR Inten -- 4.1854 0.3254 23.8645 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 0.16 -0.01 0.30 0.04 0.00 -0.02 0.01 0.00 0.02 8 1 -0.03 0.00 0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.29 9 1 -0.03 0.00 0.02 -0.08 0.43 -0.23 0.07 -0.39 0.28 10 1 0.19 0.42 0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 11 1 -0.18 -0.30 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 12 1 -0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 13 1 0.16 0.01 0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 14 1 -0.02 -0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 15 1 -0.02 0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 16 1 0.19 -0.42 0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 28 29 30 A A A Frequencies -- 1328.2300 1388.6839 1443.4516 Red. masses -- 1.1035 2.1690 3.8903 Frc consts -- 1.1471 2.4645 4.7757 IR Inten -- 9.6800 15.5400 1.3739 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 0.26 0.03 3 6 0.00 0.00 0.00 0.02 0.04 -0.01 -0.07 -0.26 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 -0.06 0.05 -0.21 0.04 7 1 0.26 0.00 0.42 -0.25 -0.06 -0.41 -0.24 0.02 -0.05 8 1 0.00 0.00 0.01 -0.05 0.02 0.08 0.14 -0.04 -0.31 9 1 0.00 0.00 -0.01 -0.05 -0.02 0.08 0.14 0.04 -0.31 10 1 -0.15 -0.44 -0.09 -0.01 -0.32 -0.01 -0.25 0.08 0.09 11 1 -0.06 -0.17 -0.05 -0.15 -0.18 -0.18 -0.09 -0.03 0.01 12 1 0.06 -0.17 0.05 -0.15 0.18 -0.18 -0.09 0.03 0.01 13 1 -0.26 0.00 -0.42 -0.25 0.06 -0.41 -0.24 -0.02 -0.05 14 1 0.00 0.02 0.01 -0.08 -0.03 -0.02 0.30 0.06 0.12 15 1 0.00 0.02 -0.01 -0.08 0.03 -0.02 0.30 -0.06 0.12 16 1 0.15 -0.44 0.09 -0.01 0.32 -0.01 -0.25 -0.08 0.09 31 32 33 A A A Frequencies -- 1605.4351 1609.8323 2704.6242 Red. masses -- 8.9496 7.0502 1.0872 Frc consts -- 13.5907 10.7649 4.6858 IR Inten -- 1.6126 0.1668 0.7243 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.14 0.12 0.20 -0.19 0.21 0.00 0.01 0.01 2 6 0.01 0.39 -0.01 0.01 0.02 -0.01 -0.02 0.00 -0.05 3 6 0.01 -0.39 -0.01 -0.01 0.00 0.01 0.02 0.00 0.05 4 6 0.12 0.15 0.13 -0.20 -0.18 -0.20 0.00 0.01 -0.01 5 6 -0.15 -0.35 -0.13 0.24 0.20 0.23 0.00 0.00 0.00 6 6 -0.14 0.34 -0.12 -0.25 0.21 -0.24 0.00 0.00 0.00 7 1 0.05 -0.09 0.05 -0.02 -0.16 -0.09 0.01 -0.09 0.00 8 1 -0.11 -0.01 -0.18 -0.06 -0.03 0.01 0.24 -0.27 0.33 9 1 -0.11 0.01 -0.18 0.05 -0.03 -0.02 -0.24 -0.27 -0.33 10 1 0.12 -0.14 0.02 -0.09 0.16 -0.09 0.05 -0.04 0.13 11 1 0.01 -0.02 -0.07 -0.08 -0.37 0.00 -0.02 0.02 -0.03 12 1 0.01 0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 0.03 13 1 0.05 0.10 0.04 0.02 -0.16 0.09 -0.01 -0.08 0.00 14 1 0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 0.26 -0.39 15 1 0.08 0.00 0.19 0.00 -0.02 0.02 0.06 0.26 0.39 16 1 0.11 0.13 0.01 0.09 0.16 0.09 -0.05 -0.05 -0.14 34 35 36 A A A Frequencies -- 2708.7392 2711.7624 2735.7162 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7092 4.7169 4.8806 IR Inten -- 26.4235 10.0366 87.0019 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 0.01 -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 -0.01 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 -0.05 0.36 0.01 0.05 -0.36 -0.01 0.01 -0.06 0.00 8 1 -0.03 0.03 -0.04 -0.06 0.07 -0.09 -0.24 0.28 -0.34 9 1 -0.03 -0.04 -0.05 0.06 0.07 0.08 -0.24 -0.29 -0.35 10 1 0.18 -0.16 0.52 0.17 -0.16 0.49 -0.01 0.01 -0.03 11 1 -0.09 0.08 -0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 12 1 -0.09 -0.08 -0.11 0.11 0.09 0.13 0.02 0.02 0.02 13 1 -0.05 -0.35 0.01 -0.05 -0.37 0.01 0.01 0.06 0.00 14 1 0.00 0.02 -0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 15 1 0.00 -0.01 -0.02 -0.01 -0.07 -0.10 -0.06 -0.27 -0.39 16 1 0.18 0.17 0.53 -0.16 -0.15 -0.48 -0.01 -0.01 -0.03 37 38 39 A A A Frequencies -- 2752.0780 2758.3771 2762.5529 Red. masses -- 1.0730 1.0528 1.0516 Frc consts -- 4.7882 4.7195 4.7286 IR Inten -- 65.9841 90.5685 27.8830 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 0.02 -0.16 -0.01 -0.04 0.28 0.03 -0.06 0.50 0.05 8 1 0.01 -0.01 0.02 0.19 -0.20 0.28 0.11 -0.12 0.16 9 1 -0.01 -0.01 -0.02 0.19 0.20 0.28 -0.11 -0.12 -0.16 10 1 0.04 -0.03 0.11 -0.02 0.03 -0.07 0.10 -0.13 0.32 11 1 0.37 -0.32 0.47 0.16 -0.14 0.20 0.01 -0.01 0.02 12 1 -0.37 -0.32 -0.47 0.16 0.14 0.20 -0.02 -0.02 -0.03 13 1 -0.02 -0.16 0.01 -0.03 -0.28 0.03 0.06 0.50 -0.05 14 1 0.01 -0.02 0.04 -0.07 0.21 -0.36 0.04 -0.13 0.22 15 1 -0.01 -0.02 -0.04 -0.07 -0.21 -0.36 -0.04 -0.13 -0.21 16 1 -0.04 -0.03 -0.11 -0.02 -0.04 -0.07 -0.10 -0.13 -0.32 40 41 42 A A A Frequencies -- 2763.7401 2771.6392 2774.0710 Red. masses -- 1.0707 1.0499 1.0525 Frc consts -- 4.8186 4.7521 4.7719 IR Inten -- 118.2551 24.8221 141.1573 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 -0.01 0.09 0.01 -0.06 0.51 0.05 -0.03 0.26 0.03 8 1 0.07 -0.07 0.10 -0.13 0.13 -0.18 -0.21 0.22 -0.31 9 1 0.07 0.07 0.11 -0.12 -0.12 -0.18 0.21 0.22 0.31 10 1 -0.07 0.07 -0.20 -0.09 0.12 -0.29 0.06 -0.07 0.19 11 1 -0.34 0.29 -0.43 0.04 -0.03 0.05 0.04 -0.03 0.05 12 1 -0.34 -0.29 -0.43 0.04 0.03 0.04 -0.04 -0.03 -0.05 13 1 -0.01 -0.10 0.01 -0.06 -0.51 0.05 0.03 0.27 -0.03 14 1 -0.03 0.10 -0.17 0.03 -0.11 0.19 -0.07 0.22 -0.37 15 1 -0.03 -0.10 -0.16 0.04 0.12 0.20 0.07 0.22 0.37 16 1 -0.07 -0.07 -0.20 -0.09 -0.12 -0.29 -0.06 -0.07 -0.18 ------------------- - 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 -- 410.27990 466.85313 735.05967 X 0.99964 -0.00030 0.02685 Y 0.00030 1.00000 0.00001 Z -0.02685 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21111 0.18553 0.11783 Rotational constants (GHZ): 4.39880 3.86576 2.45523 1 imaginary frequencies ignored. Zero-point vibrational energy 339291.3 (Joules/Mol) 81.09257 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 209.99 288.51 391.66 510.75 585.48 (Kelvin) 672.89 852.34 952.51 1025.72 1146.39 1241.89 1291.78 1329.72 1333.77 1373.58 1400.67 1489.97 1507.62 1571.52 1572.07 1629.29 1692.61 1795.38 1867.64 1879.10 1905.17 1911.02 1998.00 2076.80 2309.86 2316.19 3891.35 3897.27 3901.62 3936.08 3959.62 3968.68 3974.69 3976.40 3987.77 3991.26 Zero-point correction= 0.129229 (Hartree/Particle) Thermal correction to Energy= 0.135646 Thermal correction to Enthalpy= 0.136590 Thermal correction to Gibbs Free Energy= 0.099768 Sum of electronic and zero-point Energies= 0.242090 Sum of electronic and thermal Energies= 0.248506 Sum of electronic and thermal Enthalpies= 0.249450 Sum of electronic and thermal Free Energies= 0.212629 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.119 24.776 77.498 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.446 Vibrational 83.342 18.815 11.923 Vibration 1 0.617 1.907 2.724 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.725 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.744 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128769D-45 -45.890188 -105.666062 Total V=0 0.355639D+14 13.551010 31.202353 Vib (Bot) 0.328002D-58 -58.484123 -134.664670 Vib (Bot) 1 0.139089D+01 0.143291 0.329940 Vib (Bot) 2 0.994154D+00 -0.002546 -0.005863 Vib (Bot) 3 0.709152D+00 -0.149261 -0.343686 Vib (Bot) 4 0.518042D+00 -0.285635 -0.657698 Vib (Bot) 5 0.435775D+00 -0.360738 -0.830629 Vib (Bot) 6 0.361361D+00 -0.442059 -1.017879 Vib (Bot) 7 0.254025D+00 -0.595124 -1.370324 Vib (V=0) 0.905887D+01 0.957074 2.203745 Vib (V=0) 1 0.197803D+01 0.296232 0.682100 Vib (V=0) 2 0.161281D+01 0.207583 0.477977 Vib (V=0) 3 0.136770D+01 0.135989 0.313127 Vib (V=0) 4 0.121998D+01 0.086352 0.198833 Vib (V=0) 5 0.116325D+01 0.065673 0.151217 Vib (V=0) 6 0.111691D+01 0.048019 0.110569 Vib (V=0) 7 0.106083D+01 0.025645 0.059050 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134319D+06 5.128138 11.807974 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038647 -0.000034971 0.000020739 2 6 -0.000030724 0.000268547 0.000032646 3 6 -0.000022261 -0.000347103 -0.000023207 4 6 0.000027275 -0.000031892 -0.000022486 5 6 0.000009389 -0.000013833 0.000009927 6 6 -0.000080789 0.000048934 -0.000003411 7 1 0.000001469 0.000007382 0.000009124 8 1 -0.000001842 0.000029301 -0.000008142 9 1 0.000005794 -0.000003401 -0.000006079 10 1 0.000005543 0.000014055 0.000014575 11 1 0.000010490 -0.000009140 -0.000009287 12 1 0.000021684 -0.000001877 -0.000023687 13 1 -0.000012428 0.000005508 0.000014926 14 1 0.000004295 0.000001757 0.000010524 15 1 0.000007426 0.000053799 0.000002252 16 1 0.000016032 0.000012933 -0.000018415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347103 RMS 0.000067319 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000336332 RMS 0.000038462 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10200 0.00172 0.00749 0.00994 0.01027 Eigenvalues --- 0.01718 0.01914 0.02328 0.02699 0.02797 Eigenvalues --- 0.03029 0.03066 0.03218 0.04147 0.04156 Eigenvalues --- 0.04301 0.04756 0.04798 0.05104 0.06051 Eigenvalues --- 0.06089 0.06241 0.07163 0.08993 0.10733 Eigenvalues --- 0.11017 0.12584 0.13262 0.25789 0.25891 Eigenvalues --- 0.25935 0.26062 0.26620 0.27253 0.27333 Eigenvalues --- 0.27569 0.27904 0.28107 0.40480 0.56170 Eigenvalues --- 0.56654 0.64360 Eigenvectors required to have negative eigenvalues: R1 R8 R5 R14 D23 1 -0.59267 -0.59263 0.16039 -0.15737 0.15617 D21 D36 D14 R11 R2 1 -0.15614 -0.13973 0.13970 0.13639 0.13637 Angle between quadratic step and forces= 69.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029007 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99647 -0.00002 0.00000 -0.00021 -0.00021 3.99626 R2 2.60729 0.00004 0.00000 0.00009 0.00009 2.60738 R3 2.04460 -0.00001 0.00000 -0.00006 -0.00006 2.04454 R4 2.05141 -0.00001 0.00000 0.00000 0.00000 2.05141 R5 2.61169 -0.00034 0.00000 -0.00055 -0.00055 2.61114 R6 2.04623 -0.00002 0.00000 -0.00004 -0.00004 2.04619 R7 2.04723 -0.00003 0.00000 -0.00003 -0.00003 2.04720 R8 3.99650 -0.00001 0.00000 -0.00024 -0.00024 3.99626 R9 2.04612 0.00000 0.00000 0.00007 0.00007 2.04619 R10 2.04717 -0.00001 0.00000 0.00002 0.00002 2.04720 R11 2.60738 -0.00001 0.00000 0.00000 0.00000 2.60738 R12 2.05137 0.00001 0.00000 0.00003 0.00003 2.05141 R13 2.04451 0.00000 0.00000 0.00003 0.00003 2.04454 R14 2.66664 -0.00005 0.00000 -0.00003 -0.00003 2.66661 R15 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R16 2.05918 0.00001 0.00000 0.00000 0.00000 2.05918 A1 1.74412 -0.00001 0.00000 -0.00011 -0.00011 1.74401 A2 1.78121 0.00001 0.00000 0.00013 0.00013 1.78134 A3 1.52559 -0.00002 0.00000 -0.00022 -0.00022 1.52537 A4 2.11098 0.00000 0.00000 0.00015 0.00015 2.11113 A5 2.12532 0.00001 0.00000 -0.00011 -0.00011 2.12521 A6 1.97858 0.00000 0.00000 0.00003 0.00003 1.97862 A7 1.91777 0.00004 0.00000 0.00012 0.00012 1.91790 A8 1.56398 -0.00001 0.00000 0.00002 0.00002 1.56401 A9 1.57186 0.00000 0.00000 0.00022 0.00022 1.57209 A10 2.11013 -0.00002 0.00000 0.00000 0.00000 2.11013 A11 2.10611 -0.00002 0.00000 -0.00037 -0.00037 2.10574 A12 1.99301 0.00002 0.00000 0.00024 0.00024 1.99325 A13 1.91793 0.00002 0.00000 -0.00003 -0.00003 1.91790 A14 2.11007 -0.00001 0.00000 0.00006 0.00006 2.11013 A15 2.10554 0.00001 0.00000 0.00020 0.00020 2.10574 A16 1.56394 -0.00001 0.00000 0.00007 0.00007 1.56401 A17 1.57212 -0.00001 0.00000 -0.00004 -0.00004 1.57209 A18 1.99353 0.00000 0.00000 -0.00029 -0.00029 1.99325 A19 1.74415 -0.00002 0.00000 -0.00015 -0.00015 1.74401 A20 1.52513 0.00000 0.00000 0.00024 0.00024 1.52537 A21 1.78106 0.00002 0.00000 0.00028 0.00028 1.78134 A22 2.12503 0.00002 0.00000 0.00018 0.00018 2.12521 A23 2.11117 -0.00001 0.00000 -0.00005 -0.00005 2.11113 A24 1.97888 -0.00001 0.00000 -0.00026 -0.00026 1.97862 A25 2.10681 0.00000 0.00000 0.00004 0.00004 2.10684 A26 2.09685 0.00001 0.00000 0.00001 0.00001 2.09686 A27 2.06554 -0.00001 0.00000 -0.00009 -0.00009 2.06545 A28 2.10704 -0.00003 0.00000 -0.00020 -0.00020 2.10684 A29 2.09685 0.00001 0.00000 0.00001 0.00001 2.09686 A30 2.06538 0.00002 0.00000 0.00008 0.00008 2.06545 D1 0.90858 0.00001 0.00000 0.00024 0.00024 0.90882 D2 3.05416 0.00000 0.00000 0.00028 0.00028 3.05445 D3 -1.23601 0.00002 0.00000 0.00052 0.00052 -1.23549 D4 3.08744 0.00001 0.00000 0.00041 0.00041 3.08785 D5 -1.05015 0.00000 0.00000 0.00044 0.00044 -1.04971 D6 0.94286 0.00002 0.00000 0.00068 0.00068 0.94354 D7 -1.21749 0.00001 0.00000 0.00040 0.00040 -1.21709 D8 0.92810 -0.00001 0.00000 0.00044 0.00044 0.92854 D9 2.92111 0.00002 0.00000 0.00067 0.00067 2.92179 D10 -1.04075 0.00002 0.00000 0.00006 0.00006 -1.04069 D11 1.91941 0.00000 0.00000 -0.00069 -0.00069 1.91871 D12 -2.97151 0.00002 0.00000 -0.00008 -0.00008 -2.97159 D13 -0.01136 -0.00001 0.00000 -0.00083 -0.00083 -0.01219 D14 0.58455 0.00000 0.00000 -0.00030 -0.00030 0.58425 D15 -2.73848 -0.00003 0.00000 -0.00105 -0.00105 -2.73953 D16 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D17 1.78043 0.00001 0.00000 0.00000 0.00000 1.78043 D18 -1.78834 -0.00001 0.00000 -0.00013 -0.00013 -1.78847 D19 -1.78022 0.00000 0.00000 -0.00021 -0.00021 -1.78043 D20 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D21 2.71453 -0.00001 0.00000 -0.00024 -0.00024 2.71429 D22 1.78838 0.00002 0.00000 0.00009 0.00009 1.78847 D23 -2.71448 0.00002 0.00000 0.00019 0.00019 -2.71429 D24 -0.00006 0.00001 0.00000 0.00006 0.00006 0.00000 D25 -0.90876 -0.00002 0.00000 -0.00006 -0.00006 -0.90882 D26 1.21693 0.00000 0.00000 0.00015 0.00015 1.21709 D27 -3.08780 -0.00001 0.00000 -0.00006 -0.00006 -3.08785 D28 -3.05429 -0.00001 0.00000 -0.00015 -0.00015 -3.05445 D29 -0.92860 0.00001 0.00000 0.00006 0.00006 -0.92854 D30 1.04986 0.00000 0.00000 -0.00015 -0.00015 1.04971 D31 1.23536 -0.00001 0.00000 0.00013 0.00013 1.23549 D32 -2.92213 0.00001 0.00000 0.00035 0.00035 -2.92179 D33 -0.94368 0.00000 0.00000 0.00014 0.00014 -0.94354 D34 1.04045 -0.00001 0.00000 0.00024 0.00024 1.04069 D35 -1.91923 0.00000 0.00000 0.00052 0.00052 -1.91871 D36 -0.58426 -0.00001 0.00000 0.00001 0.00001 -0.58425 D37 2.73924 0.00000 0.00000 0.00029 0.00029 2.73953 D38 2.97113 0.00000 0.00000 0.00047 0.00047 2.97159 D39 0.01145 0.00001 0.00000 0.00074 0.00074 0.01219 D40 0.00021 -0.00001 0.00000 -0.00021 -0.00021 0.00000 D41 -2.96315 0.00002 0.00000 0.00053 0.00053 -2.96261 D42 2.96309 -0.00002 0.00000 -0.00048 -0.00048 2.96261 D43 -0.00027 0.00001 0.00000 0.00027 0.00027 0.00000 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000980 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-1.806575D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1148 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3797 -DE/DX = 0.0 ! ! R3 R(1,7) 1.082 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,3) 1.382 -DE/DX = -0.0003 ! ! R6 R(2,8) 1.0828 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0833 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1149 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0828 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0833 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3798 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0855 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0819 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4111 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.9307 -DE/DX = 0.0 ! ! A2 A(2,1,7) 102.0561 -DE/DX = 0.0 ! ! A3 A(2,1,16) 87.41 -DE/DX = 0.0 ! ! A4 A(6,1,7) 120.9502 -DE/DX = 0.0 ! ! A5 A(6,1,16) 121.7717 -DE/DX = 0.0 ! ! A6 A(7,1,16) 113.3644 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8804 -DE/DX = 0.0 ! ! A8 A(1,2,8) 89.6096 -DE/DX = 0.0 ! ! A9 A(1,2,15) 90.061 -DE/DX = 0.0 ! ! A10 A(3,2,8) 120.9016 -DE/DX = 0.0 ! ! A11 A(3,2,15) 120.6709 -DE/DX = 0.0 ! ! A12 A(8,2,15) 114.191 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.8894 -DE/DX = 0.0 ! ! A14 A(2,3,9) 120.8978 -DE/DX = 0.0 ! ! A15 A(2,3,14) 120.6385 -DE/DX = 0.0 ! ! A16 A(4,3,9) 89.6069 -DE/DX = 0.0 ! ! A17 A(4,3,14) 90.076 -DE/DX = 0.0 ! ! A18 A(9,3,14) 114.221 -DE/DX = 0.0 ! ! A19 A(3,4,5) 99.9327 -DE/DX = 0.0 ! ! A20 A(3,4,10) 87.3837 -DE/DX = 0.0 ! ! A21 A(3,4,13) 102.0473 -DE/DX = 0.0 ! ! A22 A(5,4,10) 121.7553 -DE/DX = 0.0 ! ! A23 A(5,4,13) 120.9613 -DE/DX = 0.0 ! ! A24 A(10,4,13) 113.3815 -DE/DX = 0.0 ! ! A25 A(4,5,6) 120.7111 -DE/DX = 0.0 ! ! A26 A(4,5,11) 120.1405 -DE/DX = 0.0 ! ! A27 A(6,5,11) 118.3467 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.7247 -DE/DX = 0.0 ! ! A29 A(1,6,12) 120.1405 -DE/DX = 0.0 ! ! A30 A(5,6,12) 118.3374 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.0576 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 174.9907 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -70.8181 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.8975 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -60.1694 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 54.0218 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -69.7569 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) 53.1762 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) 167.3674 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -59.6304 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 109.9739 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -170.255 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -0.6507 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) 33.4922 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) -156.9035 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0056 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 102.011 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -102.4644 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -101.9989 -DE/DX = 0.0 ! ! D20 D(8,2,3,9) 0.0065 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 155.5311 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) 102.4666 -DE/DX = 0.0 ! ! D23 D(15,2,3,9) -155.528 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) -0.0034 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -52.0683 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 69.7251 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -176.9178 -DE/DX = 0.0 ! ! D28 D(9,3,4,5) -174.9982 -DE/DX = 0.0 ! ! D29 D(9,3,4,10) -53.2048 -DE/DX = 0.0 ! ! D30 D(9,3,4,13) 60.1523 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 70.7808 -DE/DX = 0.0 ! ! D32 D(14,3,4,10) -167.4259 -DE/DX = 0.0 ! ! D33 D(14,3,4,13) -54.0688 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 59.6135 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) -109.9638 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) -33.4755 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) 156.9471 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 170.2332 -DE/DX = 0.0 ! ! D39 D(13,4,5,11) 0.6558 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) 0.012 -DE/DX = 0.0 ! ! D41 D(4,5,6,12) -169.7758 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) 169.7725 -DE/DX = 0.0 ! ! D43 D(11,5,6,12) -0.0153 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RPM6|ZDO|C6H10|ZW4415|08-Mar-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.398277163,-1.3996067179,0.5041245348|C,1.453 3479168,-0.7046214191,-0.2448992045|C,1.4636833158,0.6772542857,-0.264 1301251|C,-0.3770176346,1.4207442719,0.465016318|C,-1.2524409137,0.711 4629603,-0.331418826|C,-1.262914553,-0.6994882045,-0.3118738779|H,-0.2 913229476,-2.4722535807,0.4113234919|H,1.9663896384,-1.2537766459,0.53 46599132|H,1.985122805,1.2400641617,0.4998857354|H,-0.0770025587,1.061 8694433,1.4446064496|H,-1.8250342124,1.2224424108,-1.1049921028|H,-1.8 434426674,-1.2229834469,-1.0710304091|H,-0.253615644,2.4886002128,0.34 26391181|H,1.3162667161,1.2176017483,-1.1914222195|H,1.2976628918,-1.2 688347402,-1.1565260567|H,-0.0929379895,-1.0188067394,1.4737612605||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=0.1128604|RMSD=3.427e-010|RMSF=6.7 32e-005|ZeroPoint=0.1292292|Thermal=0.1356459|Dipole=0.2080638,-0.0009 7,0.0610235|DipoleDeriv=-0.016202,-0.0317942,-0.0326959,0.0128899,-0.3 492586,-0.0149017,-0.0192309,0.0233212,-0.2939384,-0.3814464,0.1842825 ,-0.0524185,0.014652,-0.2262048,-0.014574,0.0687672,-0.0035404,-0.3034 711,-0.3845184,-0.1831552,-0.0471385,-0.010286,-0.2228924,0.0130467,0. 0691656,0.0002262,-0.3040833,-0.0158531,0.0258226,-0.0332295,-0.018434 9,-0.3495346,0.0170407,-0.0191311,-0.0214011,-0.2936828,-0.288363,0.14 24062,0.0549762,-0.0832716,-0.116713,0.0714549,-0.0766702,-0.0380473,- 0.178206,-0.2890594,-0.1382953,0.0577774,0.0836876,-0.1166025,-0.07401 72,-0.0784959,0.0374762,-0.1772093,0.1013465,-0.0261794,-0.008444,0.01 23083,0.2532212,-0.0280666,-0.007346,0.0230559,0.1101794,0.1889691,-0. 0224177,-0.0020389,-0.0548249,0.1303905,-0.0217671,0.0768335,-0.064031 7,0.1326499,0.190161,0.0214748,-0.0023008,0.0560807,0.1316228,0.021831 1,0.0762834,0.062932,0.1303141,0.1052176,0.0209087,0.0112544,0.000562, 0.0630814,-0.0281353,-0.0078788,0.0776702,0.1983325,0.1822024,-0.05890 4,0.0173117,-0.0726403,0.1118572,-0.0409401,0.0601667,-0.0474023,0.168 8346,0.1841097,0.0582796,0.0163023,0.0732002,0.1123218,0.042198,0.0588 955,0.0480382,0.1663545,0.1015896,0.028238,-0.0088189,-0.0101956,0.253 0816,0.0242482,-0.0074366,-0.0268933,0.1101637,0.1085922,-0.005395,0.0 083784,0.0295935,0.1299105,-0.0388675,-0.093582,-0.0740433,0.1686046,0 .1082401,0.0059616,0.0087989,-0.0318698,0.1335542,0.0397648,-0.0915766 ,0.076412,0.1653781,0.1049124,-0.0212312,0.012311,-0.00145,0.0621918,0 .0316833,-0.0090096,-0.0737731,0.1996295|Polar=62.5932516,0.1289469,67 .15839,7.0921571,-0.5173532,33.7451826|HyperPolar=-62.3790284,0.663795 3,-7.6810498,0.6470699,19.9946815,-0.0435171,11.8898369,-5.748622,-0.3 121344,-1.9148957|PG=C01 [X(C6H10)]|NImag=1||0.18313632,-0.15428156,0. 51213240,0.22344057,-0.06631046,0.46414278,0.10638789,0.01063897,-0.00 198417,0.12031647,0.12070799,-0.00554895,-0.00097108,-0.12391501,0.623 03049,-0.04206728,-0.00385668,-0.00950850,0.12241555,0.04226890,0.3815 4178,0.07047708,-0.00662384,0.00431232,-0.11041749,-0.08162303,0.01576 120,0.12424878,-0.11109087,-0.00761652,0.00063185,0.07805330,-0.378371 30,-0.02588181,0.13473768,0.61643089,-0.02542851,0.00320235,-0.0011625 0,0.01399031,0.03407337,-0.07591636,0.11813691,-0.05064018,0.38422666, -0.11006388,0.00242675,-0.00765677,0.07222892,0.10911471,-0.02853739,0 .10435696,-0.12348168,-0.03859228,0.18800623,-0.00109783,-0.00862185,- 0.00295728,0.00552641,-0.00947114,-0.00258580,-0.01235315,-0.00338377, 0.00432178,0.16532572,0.51087692,-0.00755713,0.00322718,-0.00310298,0. 00413052,-0.00049366,-0.00106574,-0.00165955,0.00086381,-0.00964455,0. 21996242,0.06148042,0.46045191,0.03758729,0.01930441,-0.00105595,-0.03 141510,-0.02931844,0.00838328,-0.05110910,0.04030444,0.01269101,-0.168 04703,-0.14101887,-0.15643446,0.38726917,0.12824636,-0.04824231,0.0318 9167,-0.06346721,-0.08151692,0.02656613,-0.07286930,0.08512079,0.02561 787,-0.01290112,-0.16791569,-0.10489621,0.05544025,0.62420170,0.031656 54,0.02132639,0.00684911,-0.02359859,-0.03011478,0.01004315,-0.0305193 1,0.03538820,0.01262431,-0.10946263,-0.12241191,-0.20277568,0.24355116 ,0.02191095,0.40512076,-0.16575716,0.13670783,-0.15873944,-0.05060558, -0.03791494,0.01338261,-0.03004437,0.02877006,0.00719490,0.03536118,-0 .02060826,-0.00097448,-0.07158698,-0.04765013,-0.01265586,0.38575825,0 .00994212,-0.16389762,0.10623613,0.07402784,0.08285630,-0.02778152,0.0 6201607,-0.08274067,-0.02412031,-0.12859606,-0.04744297,-0.03034401,0. 04409802,-0.28652201,0.05058333,-0.04519418,0.62429303,-0.10796078,0.1 2300712,-0.20916746,-0.03310835,-0.03686670,0.01437358,-0.02486499,0.0 3304157,0.00986888,0.03490440,-0.02029606,0.00828702,-0.01464147,-0.04 467142,-0.08062474,0.24457736,-0.03172357,0.40664569,-0.03591108,0.016 34020,0.00223934,-0.00405497,-0.00735505,0.00104697,-0.00170590,0.0015 4784,0.00072914,0.00114515,-0.00085533,0.00026420,0.00140667,0.0001116 8,-0.00554373,-0.00280230,0.02474207,-0.00379463,0.03880381,0.01927827 ,-0.22122833,-0.01705056,-0.00381355,-0.00465875,0.00111160,-0.0002774 5,0.00026390,0.00008251,0.00030039,0.00030045,0.00018306,0.00214284,-0 .00087984,0.00000661,0.01218902,-0.02686268,0.00727001,-0.02845657,0.2 6626640,0.00142360,-0.01904092,-0.03730112,0.00180224,0.00354555,-0.00 008774,0.00087633,-0.00108956,-0.00048314,-0.00073788,0.00028473,-0.00 000005,-0.00262771,0.00123978,0.00154544,-0.00667095,0.01860470,0.0007 2527,0.00649924,0.01525135,0.04007051,-0.02639563,-0.00112341,-0.00099 846,-0.06566141,0.06047210,-0.07108088,0.00894582,-0.00469221,-0.00631 040,-0.00962766,0.00009179,-0.00029731,0.00295630,0.00829152,0.0029351 5,0.00337158,-0.00833528,0.00387692,-0.00072557,-0.00059540,-0.0000429 5,0.08336074,-0.00116467,0.00060292,0.00023056,0.04602277,-0.07955300, 0.06557733,0.01491314,-0.03236734,0.02393723,-0.00106587,-0.00041834,0 .00002905,-0.00012738,0.00092056,0.00015259,0.00050507,-0.00079949,0.0 0042909,-0.00073499,0.00003927,0.00007018,-0.05578956,0.10871724,0.004 16458,0.00031170,0.00115859,-0.06835632,0.06296207,-0.13372131,-0.0061 1958,0.01493940,0.00026466,0.00392141,-0.00001789,-0.00021752,-0.00025 092,-0.00308764,-0.00082457,-0.00142209,0.00260272,-0.00147349,0.00015 025,-0.00021009,0.00004023,0.08055964,-0.08406672,0.15261156,-0.009614 86,0.00003949,-0.00029754,0.00878301,0.00388618,-0.00678133,-0.0672977 0,-0.06267478,-0.07038147,-0.02636116,0.00150342,-0.00103533,0.0034896 7,0.00837690,0.00363910,0.00283477,-0.00823906,0.00316310,0.00015896,- 0.00004061,-0.00009128,-0.00253535,-0.00026078,0.00147693,0.08509065,0 .00131339,-0.00043724,-0.00001844,-0.01570973,-0.03326415,-0.02290405, -0.04815029,-0.08151240,-0.06595430,0.00168698,0.00054655,-0.00019893, -0.00061053,-0.00100255,-0.00050066,0.00009269,0.00112357,-0.00025097, -0.00014042,-0.00002165,0.00011568,0.00033428,-0.00038915,-0.00032767, 0.05843542,0.11168887,0.00389066,-0.00003529,-0.00021628,-0.00591085,- 0.01391609,0.00132096,-0.06801530,-0.06336749,-0.13013744,0.00412272,- 0.00035807,0.00117374,-0.00144597,-0.00259715,-0.00138886,-0.00020867, 0.00304047,-0.00090453,-0.00016974,-0.00001559,0.00016810,0.00147372,0 .00033033,0.00050605,0.08024652,0.08398624,0.14792686,0.01041085,-0.00 065046,0.00055726,-0.00745858,-0.00881842,0.00342398,-0.01599842,0.012 16958,0.01142996,-0.02769275,0.01677243,-0.04184920,-0.01529849,-0.012 44304,-0.02982944,-0.00555148,0.01017495,-0.00296357,0.00003630,-0.000 06764,-0.00005160,0.00081228,0.00013320,-0.00021991,-0.00066563,-0.000 01460,0.00073728,0.05372655,-0.00385466,-0.00247686,-0.00200642,0.0028 5817,0.00246805,-0.00141284,0.00440341,-0.00240081,-0.00281453,0.01156 700,-0.05599689,0.05472705,-0.00361651,0.01171525,-0.01019428,0.001518 65,-0.00405187,0.00031468,-0.00008258,0.00012657,0.00020013,-0.0001661 4,-0.00009479,-0.00000036,-0.00032132,0.00038640,-0.00001568,-0.015335 30,0.06272958,-0.00616862,-0.00045298,-0.00049424,0.00451312,0.0054037 9,-0.00225317,0.01484433,-0.00932818,-0.01051044,-0.05929760,0.0575478 3,-0.18843441,-0.01390099,0.00723325,-0.02222170,0.00232162,-0.0066406 9,0.00090210,0.00015809,-0.00024016,-0.00015098,-0.00046942,-0.0000424 5,0.00029947,0.00035872,0.00024904,0.00051284,0.06372876,-0.06101087,0 .22629198,0.00557647,-0.00050442,-0.00149327,-0.00170448,-0.00297133,0 .00093598,-0.00234037,0.00287808,0.00086231,-0.01063863,0.00319842,-0. 02487585,-0.09130191,0.04064253,-0.06676865,0.00130398,0.01068695,-0.0 0456835,-0.00000953,-0.00004365,0.00005722,0.00025374,0.00011479,-0.00 024690,0.00028643,-0.00005028,-0.00014688,0.00194491,-0.00215599,-0.00 267042,0.09856073,-0.00065612,-0.00303427,-0.00030522,0.00003196,0.000 58850,-0.00014817,0.00006831,-0.00040629,0.00000335,-0.00697595,0.0063 8908,-0.00912341,0.04484197,-0.07367272,0.06216791,0.01576520,-0.03111 101,0.02243230,0.00054573,-0.00018958,0.00017221,-0.00002404,-0.000067 13,0.00010764,0.00002033,0.00001709,0.00000904,-0.00138634,-0.00067015 ,-0.00054179,-0.05196635,0.10239782,-0.00440403,0.00021377,0.00147241, 0.00203318,0.00212240,-0.00078767,0.00222766,-0.00293677,-0.00119056,- 0.02709287,0.00141152,-0.02130404,-0.06318269,0.06586002,-0.12777147,- 0.00457384,0.00775279,-0.00021607,0.00013489,0.00010728,-0.00013363,-0 .00028564,0.00004785,-0.00004975,-0.00042161,0.00003575,0.00013893,-0. 00399094,0.00035230,0.00051956,0.09736356,-0.07394231,0.14950536,-0.01 058311,-0.00362626,-0.02464924,-0.00238687,-0.00282573,0.00094247,-0.0 0166163,0.00303211,0.00085502,0.00559373,0.00033362,-0.00149863,0.0008 9827,-0.01130577,-0.00459664,-0.09263811,-0.04223555,-0.06657125,-0.00 160687,-0.00002527,0.00069782,0.00028695,0.00004215,-0.00014828,0.0002 5255,-0.00012646,-0.00024514,-0.00041487,-0.00009513,0.00001452,-0.000 20986,0.00013119,0.00095149,0.10018815,0.00648060,0.00654107,0.0087267 3,0.00002444,-0.00028319,-0.00004139,0.00005723,0.00048678,0.00009864, 0.00040415,-0.00304183,0.00045226,-0.01637477,-0.03152260,-0.02149224, -0.04633904,-0.07591212,-0.06257644,0.00030029,0.00047854,0.00081295,- 0.00003603,0.00001579,-0.00000339,0.00001131,-0.00006977,-0.00010335,0 .00012399,0.00004118,0.00006563,-0.00011239,-0.00072861,-0.00022407,0. 05473003,0.10488292,-0.02731106,-0.00177096,-0.02151020,0.00227471,0.0 0288126,-0.00127209,0.00200278,-0.00219128,-0.00073199,-0.00442367,-0. 00002330,0.00146490,-0.00424014,-0.00681473,0.00059588,-0.06291851,-0. 06632324,-0.12418810,0.00114955,0.00070617,-0.00069436,-0.00042151,-0. 00002601,0.00014008,-0.00028708,-0.00004301,-0.00004559,0.00037053,0.0 0004998,-0.00011441,0.00095839,0.00023061,0.00002149,0.09700839,0.0736 8536,0.14539633,0.00115240,0.00084974,0.00023764,-0.00172353,-0.001496 33,0.00077002,-0.00388617,0.00736870,0.00082792,-0.03649810,-0.0191012 3,0.00302771,-0.00337094,-0.02520039,-0.00320675,0.00136927,-0.0002997 4,-0.00553626,-0.00007918,-0.00018599,0.00002122,0.00016144,0.00013275 ,-0.00017320,-0.00070575,0.00075071,0.00013277,0.00549746,0.00506679,- 0.00325308,-0.00160890,-0.00023694,0.00114473,-0.00001712,-0.00054465, 0.00014838,0.03973071,-0.00033415,0.00027930,-0.00019492,0.00033228,0. 00030937,-0.00011557,0.00385035,-0.00495665,-0.00099393,-0.02206029,-0 .21952822,0.02205762,-0.01273140,-0.02697375,-0.00643839,-0.00224914,- 0.00087512,0.00014573,0.00018498,-0.00018900,-0.00019209,0.00003527,-0 .00002690,0.00002355,0.00060573,0.00002281,0.00020821,-0.00018969,-0.0 1274531,0.00827754,0.00007546,0.00043857,-0.00075463,0.00004256,-0.000 18958,-0.00010784,0.03208606,0.26434111,-0.00073288,-0.00028182,0.0000 1318,0.00088410,0.00105461,-0.00051040,0.00164413,-0.00344117,0.000037 99,0.00232246,0.02405776,-0.03843653,-0.00660181,-0.01772604,0.0014168 7,-0.00258583,-0.00113238,0.00157737,0.00001909,0.00019843,0.00005195, -0.00009393,-0.00010885,0.00017066,-0.00006054,-0.00006934,0.00003665, -0.00126761,0.02093074,-0.00437268,0.00068388,-0.00085413,-0.00065078, 0.00005364,-0.00017126,-0.00012611,0.00538010,-0.02155574,0.04107644,- 0.00948334,-0.00014788,-0.00014310,0.01177829,0.01264003,-0.00273131,- 0.02771219,-0.00259615,-0.02642022,-0.01873004,0.00153231,0.00837301,0 .00138208,0.00745243,0.00444259,0.00275181,-0.00744747,0.00283937,0.00 018445,-0.00001267,-0.00011980,0.00396807,0.00037626,-0.00194714,0.001 50295,0.00287672,-0.01230605,0.00053236,-0.00011711,-0.00035245,0.0000 9326,-0.00001541,-0.00014684,0.00020727,0.00002903,-0.00013138,-0.0002 4541,0.00027824,0.00053287,0.03557134,0.00130529,-0.00041249,-0.000014 20,0.00438093,-0.03255456,0.02776171,0.00959087,-0.07756177,0.07877100 ,0.00182765,0.00057390,-0.00005090,-0.00077686,-0.00083757,-0.00046862 ,0.00004281,0.00102157,-0.00034340,-0.00012253,-0.00003572,0.00011336, -0.00059149,-0.00299245,0.00037554,-0.00193585,0.00600382,-0.00693033, -0.00004887,-0.00000528,0.00019702,-0.00001911,0.00007091,-0.00002355, -0.00012840,-0.00005738,-0.00002525,0.00060244,0.00000960,-0.00058167, -0.01456315,0.10724161,0.00378139,0.00004538,0.00028142,-0.00389339,0. 00822383,-0.00166410,-0.02925270,0.08686197,-0.17443673,0.01300416,-0. 00096804,-0.00611394,-0.00067841,-0.00381610,-0.00171364,-0.00197447,0 .00338861,-0.00168459,0.00003341,0.00003577,-0.00004739,-0.00120552,-0 .00005408,0.00045256,-0.00783830,0.00565132,-0.01984751,-0.00034000,0. 00018393,-0.00012994,-0.00011242,-0.00006644,0.00026435,0.00001600,0.0 0008145,0.00029041,0.00028904,-0.00055263,-0.00008893,0.02727993,-0.09 890738,0.20364868,-0.01877756,-0.00100449,0.00840874,-0.02783635,0.001 04589,-0.02765750,0.01150278,-0.01338140,-0.00277494,-0.00949666,0.000 28236,-0.00014788,0.00286233,0.00749407,0.00263647,0.00128153,-0.00735 624,0.00465428,-0.00025913,-0.00025958,0.00054957,0.00148794,-0.003147 41,-0.01212486,0.00396841,-0.00053466,-0.00193868,0.00086109,-0.000195 53,-0.00046054,0.00020847,-0.00003664,-0.00012994,0.00009412,0.0000111 0,-0.00014711,0.00018626,0.00000587,-0.00012165,-0.00266242,0.00052383 ,0.00128081,0.03604634,-0.00116920,0.00063523,-0.00026610,-0.01121259, -0.08219366,-0.08096220,-0.00515538,-0.03324686,-0.02681977,-0.0010627 8,-0.00039870,0.00003585,-0.00012737,0.00082302,0.00023071,0.00072774, -0.00061949,0.00037058,-0.00059027,0.00005403,0.00056981,0.00178188,0. 00603891,0.00638307,0.00045404,-0.00299864,-0.00024979,0.00006273,-0.0 0004561,-0.00006928,0.00012485,-0.00006013,0.00003702,0.00001571,0.000 07320,0.00003112,0.00012003,-0.00004190,-0.00011176,-0.00045421,-0.000 41655,-0.00003343,0.01645351,0.11241535,0.01306465,0.00058207,-0.00613 351,-0.03027069,-0.08903001,-0.16966701,-0.00387358,-0.00725595,-0.000 67475,0.00381484,-0.00008389,0.00028255,-0.00202376,-0.00343085,-0.001 59805,-0.00064304,0.00379852,-0.00183155,0.00031445,0.00054444,-0.0001 2014,-0.00798644,-0.00625619,-0.01987648,-0.00121858,0.00016925,0.0004 5807,-0.00039179,0.00008623,0.00017998,0.00001152,-0.00007199,0.000291 42,-0.00011209,0.00007337,0.00026170,0.00002945,-0.00003640,-0.0000432 5,0.00129562,0.00004250,0.00060929,0.02833233,0.10105065,0.19798070,-0 .02812781,-0.01834607,-0.04217693,-0.01623780,-0.01163674,0.01179765,- 0.00736553,0.00906363,0.00319414,0.01047756,0.00046903,0.00057294,-0.0 0572777,-0.01023242,-0.00268324,-0.01505171,0.01202917,-0.03000998,0.0 0542026,-0.00013191,-0.00158568,-0.00065916,0.00005030,0.00073644,0.00 081314,-0.00015301,-0.00021633,-0.00074474,0.00052704,0.00063510,-0.00 041484,-0.00010675,0.00037268,0.00199684,0.00123457,-0.00403245,0.0000 3864,0.00006758,-0.00005666,0.00086319,-0.00008745,-0.00039076,0.00053 452,0.00003112,-0.00034413,0.05418200,-0.01362366,-0.05867326,-0.05762 144,-0.00377864,-0.00183724,0.00240434,-0.00258413,0.00226092,0.001234 63,0.00348772,-0.00246631,0.00205001,-0.00142797,-0.00369577,-0.000145 61,0.00363526,0.01153894,0.00971774,-0.00543515,-0.01346421,-0.0206585 2,0.00034653,0.00037414,0.00000839,0.00013966,-0.00009331,0.00001425,- 0.00048240,0.00102093,-0.00064710,0.00010273,0.00003809,-0.00006010,0. 00204099,-0.00071419,-0.00025821,0.00008810,0.00012511,-0.00020677,0.0 0016931,-0.00004743,-0.00007393,0.00009896,-0.00001799,-0.00018194,0.0 1722198,0.06565200,-0.05979681,-0.06016722,-0.18532010,0.01508003,0.00 885833,-0.01082567,0.00450073,-0.00559618,-0.00213429,-0.00625639,0.00 059861,-0.00056408,0.00246168,0.00672715,0.00072424,-0.01410650,-0.007 94819,-0.02228815,-0.00323170,-0.00798142,-0.00358224,0.00034561,-0.00 025026,0.00051913,-0.00047270,0.00006044,0.00029787,0.00065803,0.00060 862,-0.00002442,0.00001048,-0.00007004,-0.00011078,-0.00271748,0.00061 615,0.00051078,0.00015917,0.00023013,-0.00015175,-0.00046400,0.0000824 8,0.00017975,-0.00035795,-0.00019483,-0.00011933,0.06418897,0.06442554 ,0.22288857||-0.00003865,0.00003497,-0.00002074,0.00003072,-0.00026855 ,-0.00003265,0.00002226,0.00034710,0.00002321,-0.00002728,0.00003189,0 .00002249,-0.00000939,0.00001383,-0.00000993,0.00008079,-0.00004893,0. 00000341,-0.00000147,-0.00000738,-0.00000912,0.00000184,-0.00002930,0. 00000814,-0.00000579,0.00000340,0.00000608,-0.00000554,-0.00001405,-0. 00001457,-0.00001049,0.00000914,0.00000929,-0.00002168,0.00000188,0.00 002369,0.00001243,-0.00000551,-0.00001493,-0.00000429,-0.00000176,-0.0 0001052,-0.00000743,-0.00005380,-0.00000225,-0.00001603,-0.00001293,0. 00001841|||@ AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 17:04:30 2018.