Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3752. 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 03-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Orb Comb React TS 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 0.49649 -1.40628 0.5131 H 0.08775 -1.03784 1.44809 H 0.43909 -2.4822 0.41591 C 1.29031 -0.65475 -0.29315 H 1.88848 -1.11769 -1.07823 C 1.21313 0.78082 -0.29078 H 1.75811 1.30812 -1.07381 C 0.34082 1.43961 0.51658 H -0.02095 1.02722 1.45302 H 0.17249 2.50465 0.42519 C -1.45949 -0.74921 -0.25407 H -1.89227 -1.3459 0.53843 H -1.21603 -1.3089 -1.14853 C -1.52402 0.60768 -0.253 H -1.34101 1.18754 -1.14955 H -2.0191 1.15775 0.53735 Add virtual bond connecting atoms C11 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H2 Dist= 4.38D+00. Add virtual bond connecting atoms H12 and H2 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.12D+00. Add virtual bond connecting atoms C14 and H9 Dist= 4.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0849 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0818 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3583 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2014 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.3183 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.2006 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4377 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.09 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.359 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0853 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0821 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.1822 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.3121 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0823 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0829 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3584 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0827 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2777 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.9449 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8671 calculate D2E/DX2 analytically ! ! A4 A(3,1,11) 102.615 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 98.4683 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 86.2847 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.8753 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.3412 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.0445 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 117.066 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.3001 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.8768 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 122.8454 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 121.7894 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 98.8713 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.2664 calculate D2E/DX2 analytically ! ! A17 A(10,8,14) 102.2689 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 86.3052 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 86.2053 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.8817 calculate D2E/DX2 analytically ! ! A21 A(2,11,13) 113.0838 calculate D2E/DX2 analytically ! ! A22 A(2,11,14) 98.9451 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1907 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 122.0813 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 121.8444 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 109.9066 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 86.7575 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 86.5401 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 98.6818 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 113.8112 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 70.5167 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 121.7348 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 121.989 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1688 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,12) -77.4944 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 118.0005 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 164.0349 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) -26.1042 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.8306 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 170.6915 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) -109.8127 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) 60.0482 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) 59.8129 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) -54.7577 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,14) -177.3257 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,12) -174.7158 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,13) 70.7136 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,14) -51.8544 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,12) 122.8018 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -170.2496 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.1354 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.0166 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 170.0976 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 26.5982 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -170.9895 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) -60.5166 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -163.6626 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -1.2502 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 109.2227 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 52.332 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -70.3377 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 175.1898 calculate D2E/DX2 analytically ! ! D29 D(10,8,14,11) 177.753 calculate D2E/DX2 analytically ! ! D30 D(10,8,14,15) 55.0833 calculate D2E/DX2 analytically ! ! D31 D(10,8,14,16) -59.3892 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,8) -0.2424 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,9) -26.5024 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,15) 98.5715 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,16) -98.8987 calculate D2E/DX2 analytically ! ! D36 D(2,11,14,8) 26.0094 calculate D2E/DX2 analytically ! ! D37 D(2,11,14,9) -0.2506 calculate D2E/DX2 analytically ! ! D38 D(2,11,14,15) 124.8233 calculate D2E/DX2 analytically ! ! D39 D(2,11,14,16) -72.6469 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,8) 98.1419 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) 71.8819 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -163.0443 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.5144 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,8) -98.3923 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,9) -124.6523 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.4216 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 162.9514 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 0.496492 -1.406283 0.513100 2 1 0 0.087748 -1.037841 1.448090 3 1 0 0.439090 -2.482202 0.415909 4 6 0 1.290305 -0.654753 -0.293151 5 1 0 1.888476 -1.117693 -1.078229 6 6 0 1.213126 0.780822 -0.290775 7 1 0 1.758112 1.308122 -1.073809 8 6 0 0.340816 1.439612 0.516579 9 1 0 -0.020948 1.027216 1.453021 10 1 0 0.172486 2.504654 0.425186 11 6 0 -1.459485 -0.749206 -0.254066 12 1 0 -1.892266 -1.345900 0.538428 13 1 0 -1.216026 -1.308901 -1.148525 14 6 0 -1.524015 0.607684 -0.252997 15 1 0 -1.341007 1.187539 -1.149551 16 1 0 -2.019102 1.157754 0.537345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084909 0.000000 3 H 1.081824 1.809701 0.000000 4 C 1.358299 2.150539 2.137031 0.000000 5 H 2.133830 3.103431 2.488986 1.090169 0.000000 6 C 2.437869 2.756386 3.427223 1.437650 2.163456 7 H 3.387914 3.828006 4.280845 2.163596 2.429319 8 C 2.850152 2.658859 3.924337 2.437941 3.387990 9 H 2.659532 2.067922 3.688259 2.756360 3.828023 10 H 3.925320 3.688195 4.993986 3.427445 4.280920 11 C 2.201395 2.318313 2.656450 2.751689 3.467545 12 H 2.389655 2.200646 2.596423 3.361245 4.118212 13 H 2.388137 2.918169 2.561932 2.727869 3.111179 14 C 2.953882 2.863430 3.721372 3.084762 3.911909 15 H 3.587300 3.706939 4.368800 3.324344 3.968468 16 H 3.592087 3.176305 4.393943 3.863558 4.801761 6 7 8 9 10 6 C 0.000000 7 H 1.090045 0.000000 8 C 1.358952 2.134327 0.000000 9 H 2.150459 3.103036 1.085296 0.000000 10 H 2.137084 2.488551 1.082129 1.810161 0.000000 11 C 3.079802 3.906086 2.936989 2.852930 3.703015 12 H 3.854087 4.792536 3.570183 3.157529 4.370674 13 H 3.317146 3.962309 3.570806 3.695091 4.352899 14 C 2.742872 3.454953 2.182188 2.312080 2.633732 15 H 2.725162 3.102389 2.380768 2.922608 2.550539 16 H 3.357850 4.109230 2.376781 2.201845 2.574835 11 12 13 14 15 11 C 0.000000 12 H 1.082308 0.000000 13 H 1.082861 1.817823 0.000000 14 C 1.358424 2.139732 2.137785 0.000000 15 H 2.137033 3.093780 2.499567 1.083297 0.000000 16 H 2.139158 2.506865 3.093780 1.082741 1.818328 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 0.496494 -1.406282 0.513100 2 1 0 0.087749 -1.037841 1.448090 3 1 0 0.439093 -2.482202 0.415909 4 6 0 1.290306 -0.654751 -0.293151 5 1 0 1.888478 -1.117691 -1.078229 6 6 0 1.213125 0.780824 -0.290775 7 1 0 1.758110 1.308124 -1.073809 8 6 0 0.340814 1.439612 0.516579 9 1 0 -0.020949 1.027216 1.453021 10 1 0 0.172483 2.504654 0.425186 11 6 0 -1.459484 -0.749208 -0.254066 12 1 0 -1.892264 -1.345903 0.538428 13 1 0 -1.216024 -1.308903 -1.148525 14 6 0 -1.524016 0.607682 -0.252997 15 1 0 -1.341009 1.187537 -1.149551 16 1 0 -2.019103 1.157751 0.537345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3471786 3.7866835 2.4108403 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.938237541428 -2.657488660080 0.969618273379 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.165822403092 -1.961235204725 2.736493310365 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 0.829766168157 -4.690681054560 0.785953900797 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.438324835833 -1.237300797549 -0.553975310987 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.568705362272 -2.112129120074 -2.037557723940 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.292474078474 1.475542602976 -0.549485321695 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 3.322347048238 2.471996553493 -2.029205134433 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 0.644045430720 2.720473104193 0.976192630595 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.039588424402 1.941156702693 2.745811549927 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.325945171719 4.733110383948 0.803484890132 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.758024951293 -1.415797965282 -0.480115365083 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -3.575861027064 -2.543387290926 1.017481256872 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 28 - 28 -2.297952719336 -2.473467625391 -2.170397912177 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 C14 Shell 14 SP 6 bf 29 - 32 -2.879972366347 1.148352366057 -0.478095247847 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 H15 Shell 15 S 6 bf 33 - 33 -2.534138813924 2.244119969750 -2.172336771190 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 -3.815552581639 2.187832783907 1.015434683470 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 143.7173686329 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) = 0.109304908309 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0052 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=1.62D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.63D-03 Max=3.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.62D-04 Max=5.04D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.24D-05 Max=7.53D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.36D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.53D-06 Max=2.25D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.13D-07 Max=4.16D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=8.45D-08 Max=9.17D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 5 RMS=1.67D-08 Max=1.45D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=1.06D-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 -- -1.05902 -0.95724 -0.93282 -0.80524 -0.75245 Alpha occ. eigenvalues -- -0.65985 -0.62065 -0.58883 -0.53604 -0.51482 Alpha occ. eigenvalues -- -0.50694 -0.46094 -0.45612 -0.43937 -0.42889 Alpha occ. eigenvalues -- -0.33450 -0.33216 Alpha virt. eigenvalues -- 0.01649 0.03721 0.09327 0.17759 0.19505 Alpha virt. eigenvalues -- 0.20995 0.21491 0.21686 0.21976 0.22212 Alpha virt. eigenvalues -- 0.22877 0.23626 0.23693 0.23889 0.24618 Alpha virt. eigenvalues -- 0.24625 0.24906 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05902 -0.95724 -0.93282 -0.80524 -0.75245 1 1 C 1S 0.35024 -0.11715 -0.46887 0.36287 0.02883 2 1PX 0.03506 -0.10789 -0.05630 -0.06424 0.15425 3 1PY 0.10197 -0.04825 0.00065 -0.08994 0.03335 4 1PZ -0.06075 0.04273 0.06466 0.12182 -0.06205 5 2 H 1S 0.16293 -0.01395 -0.17196 0.23448 -0.05035 6 3 H 1S 0.12053 -0.02864 -0.22127 0.21548 -0.01364 7 4 C 1S 0.41710 -0.30272 -0.29405 -0.27707 0.17743 8 1PX -0.09131 -0.00577 0.07259 -0.13698 0.02634 9 1PY 0.05455 -0.05439 0.21244 -0.21296 -0.11027 10 1PZ 0.06311 -0.01807 -0.06935 0.18254 0.00435 11 5 H 1S 0.13819 -0.12286 -0.13411 -0.19217 0.11509 12 6 C 1S 0.41824 -0.28965 0.30429 -0.27969 -0.17434 13 1PX -0.08580 -0.01618 -0.09410 -0.15878 -0.01140 14 1PY -0.06344 0.06235 0.20121 0.19467 -0.11392 15 1PZ 0.06314 -0.01477 0.07017 0.18278 -0.00914 16 7 H 1S 0.13865 -0.11706 0.13857 -0.19358 -0.11141 17 8 C 1S 0.35351 -0.09488 0.47216 0.36102 -0.03355 18 1PX 0.04534 -0.11188 0.06071 -0.07452 -0.15782 19 1PY -0.09728 0.03621 0.00659 0.08242 0.01792 20 1PZ -0.06128 0.03935 -0.06574 0.12324 0.05857 21 9 H 1S 0.16424 -0.00579 0.17157 0.23433 0.04523 22 10 H 1S 0.12215 -0.01818 0.22226 0.21485 0.01247 23 11 C 1S 0.27608 0.50906 -0.11775 -0.12156 -0.40837 24 1PX 0.04085 -0.04423 -0.03111 0.05064 0.01039 25 1PY 0.06791 0.15147 0.07166 -0.07487 0.28826 26 1PZ 0.01243 -0.00262 -0.00885 0.05757 -0.00153 27 12 H 1S 0.11388 0.20527 -0.07835 -0.01197 -0.29276 28 13 H 1S 0.11901 0.19187 -0.08113 -0.05377 -0.27474 29 14 C 1S 0.27790 0.51390 0.09253 -0.11565 0.40863 30 1PX 0.04765 -0.02917 0.02682 0.04345 -0.04035 31 1PY -0.06248 -0.15154 0.08274 0.08352 0.28524 32 1PZ 0.01259 -0.00259 0.00986 0.05846 0.00071 33 15 H 1S 0.11992 0.19543 0.07136 -0.05046 0.27469 34 16 H 1S 0.11483 0.20881 0.06822 -0.00796 0.29245 6 7 8 9 10 O O O O O Eigenvalues -- -0.65985 -0.62065 -0.58883 -0.53604 -0.51482 1 1 C 1S 0.24314 0.06040 -0.00720 -0.00419 0.03108 2 1PX -0.15045 0.04426 -0.07832 -0.25274 -0.01351 3 1PY -0.13088 -0.34777 -0.10709 -0.06008 -0.08714 4 1PZ 0.25062 -0.15600 0.14935 0.29029 0.15674 5 2 H 1S 0.24244 -0.15288 0.10146 0.23258 0.09902 6 3 H 1S 0.19352 0.26228 0.06321 0.03916 0.06449 7 4 C 1S -0.27824 -0.00255 0.02317 -0.01611 -0.01831 8 1PX -0.07851 0.14099 0.19326 0.14684 0.15010 9 1PY 0.15245 -0.29690 0.04971 0.29141 -0.00595 10 1PZ 0.11985 -0.23074 -0.14216 -0.18295 -0.07211 11 5 H 1S -0.25467 0.24009 0.13915 0.05950 0.09283 12 6 C 1S 0.27842 -0.00464 0.02584 -0.01755 -0.01245 13 1PX 0.06160 0.10793 0.19917 0.17774 0.13315 14 1PY 0.16254 0.31003 -0.02666 -0.27380 0.02015 15 1PZ -0.12135 -0.22843 -0.14378 -0.18407 -0.04919 16 7 H 1S 0.25634 0.23797 0.14223 0.05873 0.07772 17 8 C 1S -0.24254 0.06258 -0.00948 -0.00409 0.03673 18 1PX 0.16244 0.00637 -0.08854 -0.25786 -0.01158 19 1PY -0.11036 0.35291 0.09668 0.03546 0.03388 20 1PZ -0.25358 -0.15278 0.14892 0.28922 0.16845 21 9 H 1S -0.24427 -0.15137 0.10006 0.23075 0.11864 22 10 H 1S -0.19113 0.26461 0.06152 0.04181 0.02868 23 11 C 1S -0.14532 0.01715 -0.00420 -0.02402 0.01181 24 1PX 0.01926 -0.00015 -0.18780 0.13382 0.06431 25 1PY 0.10063 -0.07807 -0.05384 -0.20382 0.56327 26 1PZ 0.04005 -0.13595 0.43375 -0.21227 -0.04653 27 12 H 1S -0.07965 -0.02628 0.28119 -0.06174 -0.26221 28 13 H 1S -0.12207 0.11539 -0.24373 0.20211 -0.17239 29 14 C 1S 0.14632 0.01281 -0.00391 -0.02400 0.01327 30 1PX -0.02949 -0.00674 -0.19286 0.11301 0.11920 31 1PY 0.09708 0.07525 0.03529 0.21589 -0.55424 32 1PZ -0.04623 -0.13559 0.43410 -0.21069 -0.04220 33 15 H 1S 0.12545 0.11261 -0.24388 0.20101 -0.17508 34 16 H 1S 0.07702 -0.02891 0.28185 -0.06118 -0.25918 11 12 13 14 15 O O O O O Eigenvalues -- -0.50694 -0.46094 -0.45612 -0.43937 -0.42889 1 1 C 1S 0.05289 0.04378 -0.00177 0.00684 -0.00210 2 1PX 0.05669 0.13391 0.29869 0.06232 -0.11326 3 1PY 0.48564 -0.04842 0.03642 -0.32114 0.06726 4 1PZ 0.09577 -0.30409 0.24521 -0.05675 0.20553 5 2 H 1S 0.17258 -0.22656 0.07835 -0.17083 0.17056 6 3 H 1S -0.33897 0.07964 -0.06011 0.27125 -0.06602 7 4 C 1S 0.05594 -0.07365 0.02417 0.05027 0.02041 8 1PX -0.14917 -0.23783 0.33244 -0.01247 0.11542 9 1PY 0.00022 0.00474 -0.11266 0.41522 0.01175 10 1PZ 0.22119 0.21932 0.27455 0.16894 -0.12840 11 5 H 1S -0.14620 -0.27808 0.04288 -0.22713 0.14460 12 6 C 1S -0.05734 0.07515 0.02171 0.04982 -0.02070 13 1PX 0.16459 0.24936 0.30698 0.03044 -0.11694 14 1PY 0.02160 0.03595 0.14568 -0.41470 0.00594 15 1PZ -0.22356 -0.20546 0.28828 0.17169 0.12695 16 7 H 1S 0.15460 0.27830 0.02872 -0.23057 -0.14129 17 8 C 1S -0.04941 -0.04404 -0.00006 0.00706 0.00201 18 1PX -0.10615 -0.11408 0.31074 0.03217 0.10604 19 1PY 0.48268 -0.06283 -0.00432 0.32840 0.07464 20 1PZ -0.07674 0.31366 0.23450 -0.05793 -0.20506 21 9 H 1S -0.16202 0.22852 0.07078 -0.17364 -0.16908 22 10 H 1S 0.34295 -0.08148 -0.05784 0.27305 0.06180 23 11 C 1S 0.01647 0.00461 0.01919 0.00638 -0.00356 24 1PX 0.00647 0.08966 -0.30221 -0.14928 0.16799 25 1PY 0.02864 -0.00268 -0.06872 0.06184 0.01183 26 1PZ 0.03272 -0.25141 -0.18007 -0.03515 -0.39297 27 12 H 1S 0.01081 -0.18204 0.02808 -0.00084 -0.29936 28 13 H 1S -0.03028 0.18810 0.08269 -0.02555 0.29016 29 14 C 1S -0.01495 -0.00374 0.01931 0.00511 0.00355 30 1PX 0.00117 -0.10418 -0.30592 -0.14501 -0.16887 31 1PY -0.03182 -0.00757 0.04028 -0.07626 -0.00551 32 1PZ -0.03732 0.24065 -0.19354 -0.03125 0.39327 33 15 H 1S 0.01117 -0.18199 0.09392 -0.02878 -0.29093 34 16 H 1S -0.03785 0.18314 0.02114 0.00263 0.29952 16 17 18 19 20 O O V V V Eigenvalues -- -0.33450 -0.33216 0.01649 0.03721 0.09327 1 1 C 1S -0.06483 0.01466 -0.05728 0.01172 -0.03503 2 1PX 0.31323 -0.36686 0.47700 0.09496 0.34392 3 1PY -0.10446 0.07479 -0.09738 -0.00639 -0.06491 4 1PZ 0.13190 -0.25138 0.29827 0.06863 0.19053 5 2 H 1S -0.08460 -0.02964 0.01114 0.05912 0.01331 6 3 H 1S 0.03175 -0.02030 0.00582 -0.00030 -0.01843 7 4 C 1S 0.00519 0.00235 -0.00534 -0.01606 -0.05126 8 1PX 0.39158 -0.08658 -0.27426 -0.31934 -0.32643 9 1PY -0.00345 0.02113 0.03331 -0.01212 -0.01732 10 1PZ 0.35024 -0.11622 -0.23090 -0.25524 -0.29475 11 5 H 1S -0.03314 0.03150 -0.02596 0.00702 0.00464 12 6 C 1S 0.00517 0.00326 -0.00603 0.01586 0.05177 13 1PX 0.14060 0.37162 -0.28762 0.29897 0.32739 14 1PY -0.00194 0.05462 -0.06313 0.01695 0.01763 15 1PZ 0.09164 0.35701 -0.24583 0.23829 0.29707 16 7 H 1S 0.00870 -0.04413 -0.02542 -0.00908 -0.00390 17 8 C 1S -0.02277 -0.06496 -0.05823 -0.01569 0.03724 18 1PX -0.14025 0.44054 0.46640 -0.05764 -0.34191 19 1PY -0.02210 0.17340 0.14610 -0.00505 -0.10214 20 1PZ -0.14177 0.24320 0.30022 -0.04455 -0.19399 21 9 H 1S -0.07211 -0.05535 0.01603 -0.05962 -0.01324 22 10 H 1S -0.00136 0.03664 0.00659 -0.00094 0.01860 23 11 C 1S 0.07346 -0.00321 0.03065 -0.04693 0.04229 24 1PX 0.38701 0.38444 0.16885 -0.52493 0.33953 25 1PY -0.07089 0.00545 -0.02189 0.02418 -0.02105 26 1PZ 0.13188 0.17308 0.07054 -0.20739 0.13943 27 12 H 1S 0.03044 -0.02131 0.03773 0.03651 0.00283 28 13 H 1S 0.05699 -0.04369 0.03213 0.02754 0.00119 29 14 C 1S 0.03846 0.06524 0.02735 0.05178 -0.04476 30 1PX 0.52195 0.11570 0.12147 0.52915 -0.34006 31 1PY 0.08527 0.07380 0.03242 0.07886 -0.05527 32 1PZ 0.21637 0.02057 0.05316 0.21177 -0.14170 33 15 H 1S -0.00781 0.07154 0.03499 -0.02608 -0.00189 34 16 H 1S -0.00191 0.03840 0.04182 -0.03517 -0.00368 21 22 23 24 25 V V V V V Eigenvalues -- 0.17759 0.19505 0.20995 0.21491 0.21686 1 1 C 1S 0.01550 -0.10400 -0.02786 -0.04681 0.13689 2 1PX 0.08163 -0.20022 -0.00937 0.01015 0.09509 3 1PY 0.19637 -0.04844 -0.05229 -0.00550 0.42876 4 1PZ 0.00216 0.30583 -0.01371 -0.03521 0.02074 5 2 H 1S -0.08528 -0.24844 0.04143 0.06593 -0.23574 6 3 H 1S 0.24213 0.06499 -0.03216 0.02474 0.31482 7 4 C 1S 0.20443 0.02374 0.03418 0.02282 -0.23854 8 1PX -0.00836 -0.26971 -0.00788 0.02303 0.09647 9 1PY 0.58116 -0.04892 -0.02387 -0.01634 0.15414 10 1PZ -0.02597 0.29521 0.01062 -0.01044 -0.10714 11 5 H 1S 0.08580 0.34825 -0.02158 -0.04736 0.11352 12 6 C 1S -0.20338 0.02719 0.03527 -0.01774 -0.25061 13 1PX -0.05580 -0.27578 -0.01117 -0.02350 0.11708 14 1PY 0.57907 0.01713 0.02332 -0.01611 -0.13906 15 1PZ 0.02919 0.29546 0.01153 0.01202 -0.11077 16 7 H 1S -0.08505 0.34768 -0.02168 0.04480 0.11730 17 8 C 1S -0.01578 -0.10532 -0.02834 0.04684 0.14245 18 1PX -0.10348 -0.20550 -0.01613 -0.01249 0.14537 19 1PY 0.18847 0.02505 0.05158 0.00342 -0.42226 20 1PZ 0.00015 0.30944 -0.01220 0.03628 0.01561 21 9 H 1S 0.08458 -0.25094 0.04075 -0.06319 -0.23710 22 10 H 1S -0.24342 0.06697 -0.03251 -0.03470 0.31571 23 11 C 1S 0.00562 0.00782 -0.02438 0.12448 0.01949 24 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0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 7 H 1S 0.86280 17 8 C 1S 0.00000 1.12349 18 1PX 0.00000 0.00000 0.99295 19 1PY 0.00000 0.00000 0.00000 1.09466 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06801 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 9 H 1S 0.84759 22 10 H 1S 0.00000 0.86240 23 11 C 1S 0.00000 0.00000 1.11807 24 1PX 0.00000 0.00000 0.00000 1.02487 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02778 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 1PZ 1.11745 27 12 H 1S 0.00000 0.86161 28 13 H 1S 0.00000 0.00000 0.85453 29 14 C 1S 0.00000 0.00000 0.00000 1.11792 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02451 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 1PY 1.02686 32 1PZ 0.00000 1.11692 33 15 H 1S 0.00000 0.00000 0.85467 34 16 H 1S 0.00000 0.00000 0.00000 0.86155 Gross orbital populations: 1 1 1 C 1S 1.12345 2 1PX 0.99703 3 1PY 1.09272 4 1PZ 1.06900 5 2 H 1S 0.84747 6 3 H 1S 0.86214 7 4 C 1S 1.10199 8 1PX 1.00843 9 1PY 0.98622 10 1PZ 1.04510 11 5 H 1S 0.86301 12 6 C 1S 1.10212 13 1PX 1.00446 14 1PY 0.99175 15 1PZ 1.04649 16 7 H 1S 0.86280 17 8 C 1S 1.12349 18 1PX 0.99295 19 1PY 1.09466 20 1PZ 1.06801 21 9 H 1S 0.84759 22 10 H 1S 0.86240 23 11 C 1S 1.11807 24 1PX 1.02487 25 1PY 1.02778 26 1PZ 1.11745 27 12 H 1S 0.86161 28 13 H 1S 0.85453 29 14 C 1S 1.11792 30 1PX 1.02451 31 1PY 1.02686 32 1PZ 1.11692 33 15 H 1S 0.85467 34 16 H 1S 0.86155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.282200 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847466 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862137 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141734 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863008 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144831 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 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 0.862798 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.279103 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847586 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862396 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288171 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861614 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854530 0.000000 0.000000 0.000000 14 C 0.000000 4.286208 0.000000 0.000000 15 H 0.000000 0.000000 0.854669 0.000000 16 H 0.000000 0.000000 0.000000 0.861550 Mulliken charges: 1 1 C -0.282200 2 H 0.152534 3 H 0.137863 4 C -0.141734 5 H 0.136992 6 C -0.144831 7 H 0.137202 8 C -0.279103 9 H 0.152414 10 H 0.137604 11 C -0.288171 12 H 0.138386 13 H 0.145470 14 C -0.286208 15 H 0.145331 16 H 0.138450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008197 4 C -0.004742 6 C -0.007629 8 C 0.010916 11 C -0.004314 14 C -0.002428 APT charges: 1 1 C -0.282200 2 H 0.152534 3 H 0.137863 4 C -0.141734 5 H 0.136992 6 C -0.144831 7 H 0.137202 8 C -0.279103 9 H 0.152414 10 H 0.137604 11 C -0.288171 12 H 0.138386 13 H 0.145470 14 C -0.286208 15 H 0.145331 16 H 0.138450 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008197 4 C -0.004742 6 C -0.007629 8 C 0.010916 11 C -0.004314 14 C -0.002428 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3417 Y= -0.0043 Z= 0.1362 Tot= 0.3678 N-N= 1.437173686329D+02 E-N=-2.454182664837D+02 KE=-2.102609817581D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.059019 -1.074367 2 O -0.957238 -0.974225 3 O -0.932824 -0.943597 4 O -0.805241 -0.816671 5 O -0.752452 -0.778469 6 O -0.659849 -0.681403 7 O -0.620646 -0.612520 8 O -0.588834 -0.586312 9 O -0.536036 -0.501908 10 O -0.514822 -0.490758 11 O -0.506938 -0.505009 12 O -0.460937 -0.479935 13 O -0.456116 -0.448233 14 O -0.439374 -0.447139 15 O -0.428890 -0.459386 16 O -0.334501 -0.356358 17 O -0.332164 -0.356759 18 V 0.016493 -0.262273 19 V 0.037207 -0.252542 20 V 0.093269 -0.219540 21 V 0.177595 -0.175091 22 V 0.195049 -0.200005 23 V 0.209949 -0.237609 24 V 0.214906 -0.159433 25 V 0.216860 -0.198403 26 V 0.219758 -0.166460 27 V 0.222118 -0.242839 28 V 0.228772 -0.244895 29 V 0.236260 -0.196633 30 V 0.236928 -0.235640 31 V 0.238889 -0.203733 32 V 0.246177 -0.209520 33 V 0.246249 -0.218288 34 V 0.249058 -0.209093 Total kinetic energy from orbitals=-2.102609817581D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.082 -0.696 57.228 -12.163 -0.666 25.848 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 0.016757216 -0.005635388 0.006577799 2 1 -0.000005313 0.000008195 -0.000006741 3 1 0.000006274 0.000000242 0.000000149 4 6 -0.000001168 -0.000014842 0.000001728 5 1 -0.000002413 0.000003909 0.000000132 6 6 0.000003870 0.000012573 -0.000000370 7 1 -0.000003153 -0.000004911 -0.000000474 8 6 0.016954188 0.007571245 0.007013885 9 1 0.000018811 -0.000005504 0.000002677 10 1 0.000001301 0.000001267 -0.000010605 11 6 -0.016751526 0.005619547 -0.006566477 12 1 0.000001436 0.000002480 0.000003761 13 1 -0.000003067 0.000008809 -0.000003847 14 6 -0.016977876 -0.007577638 -0.007036508 15 1 0.000009584 0.000006589 0.000021783 16 1 -0.000008165 0.000003427 0.000003107 ------------------------------------------------------------------- Cartesian Forces: Max 0.016977876 RMS 0.005590705 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016125346 RMS 0.002413062 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02229 0.00171 0.00623 0.00873 0.01006 Eigenvalues --- 0.01203 0.01323 0.01511 0.01658 0.01882 Eigenvalues --- 0.02109 0.02340 0.02540 0.02672 0.03146 Eigenvalues --- 0.03441 0.04094 0.04278 0.04506 0.05473 Eigenvalues --- 0.05874 0.06023 0.06646 0.08097 0.09229 Eigenvalues --- 0.10757 0.10966 0.12175 0.21779 0.22625 Eigenvalues --- 0.25034 0.26066 0.26446 0.27072 0.27228 Eigenvalues --- 0.27320 0.27688 0.27899 0.40336 0.59876 Eigenvalues --- 0.61318 0.68901 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D4 D23 1 0.53728 0.49397 -0.24578 0.21109 -0.19729 D42 D47 D3 A6 R5 1 -0.17493 0.17059 0.16711 0.15868 0.13483 RFO step: Lambda0=1.173902404D-02 Lambda=-3.26850509D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.02532828 RMS(Int)= 0.00144221 Iteration 2 RMS(Cart)= 0.00111211 RMS(Int)= 0.00086143 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00086142 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05018 -0.00006 0.00000 -0.00012 0.00055 2.05073 R2 2.04435 0.00000 0.00000 0.00108 0.00108 2.04543 R3 2.56681 0.00068 0.00000 0.02599 0.02608 2.59289 R4 4.16003 0.01390 0.00000 -0.15894 -0.15925 4.00078 R5 4.38098 0.00345 0.00000 -0.00795 -0.00807 4.37291 R6 4.15862 0.00175 0.00000 0.07817 0.07807 4.23669 R7 2.06012 0.00000 0.00000 -0.00101 -0.00101 2.05912 R8 2.71676 0.00105 0.00000 -0.03512 -0.03491 2.68186 R9 2.05989 0.00000 0.00000 -0.00106 -0.00106 2.05882 R10 2.56805 0.00041 0.00000 0.02602 0.02615 2.59420 R11 2.05091 -0.00082 0.00000 -0.00007 0.00046 2.05137 R12 2.04493 0.00000 0.00000 0.00121 0.00121 2.04614 R13 4.12374 0.01613 0.00000 -0.14803 -0.14792 3.97582 R14 4.36920 0.00339 0.00000 0.00348 0.00314 4.37234 R15 2.04527 -0.00114 0.00000 0.00009 0.00020 2.04547 R16 2.04631 0.00000 0.00000 0.00101 0.00101 2.04732 R17 2.56705 -0.00105 0.00000 0.03002 0.02981 2.59686 R18 2.04714 -0.00001 0.00000 0.00095 0.00095 2.04808 R19 2.04608 0.00001 0.00000 0.00079 0.00079 2.04688 A1 1.97707 0.00018 0.00000 0.00066 -0.00046 1.97661 A2 2.14579 0.00038 0.00000 -0.01113 -0.01419 2.13160 A3 2.12698 -0.00022 0.00000 -0.01378 -0.01424 2.11274 A4 1.79097 -0.00006 0.00000 -0.01187 -0.01210 1.77887 A5 1.71860 0.00301 0.00000 0.03164 0.03196 1.75056 A6 1.50595 0.00461 0.00000 -0.06575 -0.06537 1.44058 A7 2.10967 -0.00012 0.00000 -0.00840 -0.00824 2.10143 A8 2.11780 0.00024 0.00000 -0.01258 -0.01308 2.10472 A9 2.04281 -0.00003 0.00000 0.01777 0.01791 2.06073 A10 2.04319 0.00011 0.00000 0.01789 0.01802 2.06121 A11 2.11709 -0.00006 0.00000 -0.01284 -0.01329 2.10380 A12 2.10970 0.00002 0.00000 -0.00832 -0.00819 2.10151 A13 2.14406 0.00095 0.00000 -0.01053 -0.01262 2.13143 A14 2.12563 -0.00004 0.00000 -0.01302 -0.01350 2.11212 A15 1.72563 0.00305 0.00000 0.02845 0.02868 1.75431 A16 1.97687 -0.00024 0.00000 -0.00169 -0.00368 1.97320 A17 1.78493 -0.00029 0.00000 -0.01002 -0.01009 1.77484 A18 1.50631 -0.00092 0.00000 0.04655 0.04668 1.55299 A19 1.50457 0.00068 0.00000 0.06046 0.06143 1.56600 A20 1.91780 -0.00043 0.00000 0.00190 0.00174 1.91954 A21 1.97368 -0.00012 0.00000 0.06537 0.06524 2.03892 A22 1.72692 0.00041 0.00000 -0.00170 -0.00090 1.72602 A23 1.99300 -0.00025 0.00000 0.00147 -0.00221 1.99079 A24 2.13072 0.00112 0.00000 -0.01329 -0.01418 2.11654 A25 2.12659 -0.00070 0.00000 -0.01710 -0.01913 2.10746 A26 1.91823 -0.00140 0.00000 0.00083 0.00048 1.91871 A27 1.51420 0.00095 0.00000 0.06238 0.06345 1.57766 A28 1.51041 0.00028 0.00000 0.04917 0.04968 1.56009 A29 1.72232 -0.00009 0.00000 -0.00269 -0.00163 1.72069 A30 1.98638 -0.00014 0.00000 0.06584 0.06564 2.05202 A31 1.23075 0.00035 0.00000 0.04596 0.04592 1.27667 A32 2.12467 -0.00061 0.00000 -0.01737 -0.01946 2.10521 A33 2.12911 0.00072 0.00000 -0.01431 -0.01576 2.11335 A34 1.99262 -0.00002 0.00000 0.00014 -0.00338 1.98924 D1 -1.35253 0.00130 0.00000 -0.01831 -0.01879 -1.37133 D2 2.05950 -0.00004 0.00000 0.07980 0.07945 2.13895 D3 2.86295 0.00185 0.00000 -0.10007 -0.09996 2.76299 D4 -0.45560 0.00245 0.00000 -0.12016 -0.11977 -0.57538 D5 0.01450 0.00033 0.00000 0.00408 0.00373 0.01822 D6 2.97913 0.00093 0.00000 -0.01601 -0.01608 2.96305 D7 -1.91659 -0.00168 0.00000 0.00143 0.00165 -1.91494 D8 1.04804 -0.00107 0.00000 -0.01866 -0.01816 1.02988 D9 1.04393 -0.00033 0.00000 0.00809 0.00856 1.05249 D10 -0.95570 -0.00011 0.00000 0.01750 0.01723 -0.93848 D11 -3.09492 0.00045 0.00000 0.01220 0.01250 -3.08242 D12 -3.04937 0.00056 0.00000 0.00119 0.00106 -3.04830 D13 1.23419 0.00079 0.00000 0.01061 0.00973 1.24392 D14 -0.90503 0.00134 0.00000 0.00530 0.00501 -0.90002 D15 2.14330 0.00017 0.00000 0.01162 0.01329 2.15659 D16 -2.97142 -0.00054 0.00000 0.02313 0.02316 -2.94825 D17 -0.00236 -0.00007 0.00000 0.00129 0.00131 -0.00105 D18 -0.00029 0.00003 0.00000 0.00137 0.00135 0.00106 D19 2.96876 0.00050 0.00000 -0.02047 -0.02050 2.94826 D20 0.46423 -0.00309 0.00000 0.11958 0.11921 0.58343 D21 -2.98433 -0.00038 0.00000 0.01604 0.01595 -2.96838 D22 -1.05621 0.00144 0.00000 0.01890 0.01840 -1.03781 D23 -2.85645 -0.00259 0.00000 0.09945 0.09940 -2.75705 D24 -0.02182 0.00012 0.00000 -0.00408 -0.00386 -0.02568 D25 1.90630 0.00195 0.00000 -0.00122 -0.00140 1.90489 D26 0.91336 -0.00150 0.00000 -0.00110 -0.00102 0.91235 D27 -1.22762 -0.00099 0.00000 -0.00711 -0.00638 -1.23401 D28 3.05764 -0.00085 0.00000 0.00292 0.00234 3.05998 D29 3.10238 -0.00049 0.00000 -0.00788 -0.00836 3.09401 D30 0.96139 0.00002 0.00000 -0.01389 -0.01372 0.94766 D31 -1.03654 0.00016 0.00000 -0.00386 -0.00500 -1.04154 D32 -0.00423 0.00021 0.00000 -0.00232 -0.00228 -0.00651 D33 -0.46255 0.00083 0.00000 -0.00541 -0.00480 -0.46736 D34 1.72040 0.00018 0.00000 0.06903 0.06891 1.78931 D35 -1.72611 0.00050 0.00000 -0.05854 -0.05802 -1.78413 D36 0.45395 -0.00028 0.00000 0.00273 0.00208 0.45603 D37 -0.00437 0.00034 0.00000 -0.00036 -0.00044 -0.00482 D38 2.17858 -0.00031 0.00000 0.07408 0.07327 2.25185 D39 -1.26793 0.00001 0.00000 -0.05349 -0.05366 -1.32159 D40 1.71290 -0.00074 0.00000 0.05183 0.05135 1.76425 D41 1.25458 -0.00012 0.00000 0.04874 0.04883 1.30341 D42 -2.84566 -0.00077 0.00000 0.12318 0.12255 -2.72311 D43 -0.00898 -0.00045 0.00000 -0.00439 -0.00439 -0.01337 D44 -1.71727 -0.00004 0.00000 -0.07213 -0.07198 -1.78925 D45 -2.17559 0.00058 0.00000 -0.07522 -0.07451 -2.25010 D46 0.00736 -0.00007 0.00000 -0.00078 -0.00079 0.00657 D47 2.84404 0.00025 0.00000 -0.12835 -0.12773 2.71631 Item Value Threshold Converged? Maximum Force 0.016125 0.000450 NO RMS Force 0.002413 0.000300 NO Maximum Displacement 0.080119 0.001800 NO RMS Displacement 0.025493 0.001200 NO Predicted change in Energy= 4.782015D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.462618 -1.389821 0.499001 2 1 0 0.120434 -1.039567 1.467446 3 1 0 0.396693 -2.464225 0.385477 4 6 0 1.299715 -0.644553 -0.292517 5 1 0 1.901902 -1.124476 -1.063461 6 6 0 1.224774 0.772640 -0.289403 7 1 0 1.771743 1.317106 -1.058398 8 6 0 0.312218 1.421157 0.505088 9 1 0 0.013896 1.035181 1.474841 10 1 0 0.136648 2.484375 0.399584 11 6 0 -1.418406 -0.756001 -0.237360 12 1 0 -1.897118 -1.340992 0.537392 13 1 0 -1.237341 -1.302359 -1.155215 14 6 0 -1.484131 0.616625 -0.238087 15 1 0 -1.361731 1.174651 -1.159088 16 1 0 -2.028114 1.150884 0.531254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085198 0.000000 3 H 1.082395 1.810146 0.000000 4 C 1.372099 2.155044 2.141572 0.000000 5 H 2.140848 3.096180 2.481935 1.089637 0.000000 6 C 2.424603 2.755029 3.408589 1.419177 2.157943 7 H 3.386259 3.828919 4.274811 2.158122 2.445054 8 C 2.815004 2.649165 3.888140 2.424558 3.386397 9 H 2.652216 2.077494 3.684982 2.756518 3.830360 10 H 3.889156 3.682222 4.955448 3.409094 4.275562 11 C 2.117122 2.314044 2.569152 2.720964 3.441317 12 H 2.360553 2.241957 2.558574 3.375429 4.128216 13 H 2.373592 2.964956 2.528583 2.759277 3.145617 14 C 2.891186 2.868178 3.663055 3.056687 3.895882 15 H 3.557249 3.741424 4.326564 3.338225 3.993299 16 H 3.558085 3.207926 4.355451 3.869967 4.813045 6 7 8 9 10 6 C 0.000000 7 H 1.089482 0.000000 8 C 1.372789 2.141385 0.000000 9 H 2.155855 3.096257 1.085538 0.000000 10 H 2.142139 2.482291 1.082769 1.808703 0.000000 11 C 3.053826 3.892162 2.878594 2.862071 3.650195 12 H 3.859695 4.803392 3.537185 3.190139 4.334585 13 H 3.334256 3.990683 3.546163 3.734552 4.317939 14 C 2.713879 3.429913 2.103913 2.313740 2.553828 15 H 2.758256 3.138327 2.373258 2.974791 2.527840 16 H 3.376067 4.122322 2.356031 2.252454 2.545923 11 12 13 14 15 11 C 0.000000 12 H 1.082415 0.000000 13 H 1.083397 1.817063 0.000000 14 C 1.374199 2.145738 2.141152 0.000000 15 H 2.140142 3.081095 2.480134 1.083798 0.000000 16 H 2.144463 2.495325 3.080244 1.083160 1.817109 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 0.435408 -1.395561 0.503265 2 1 0 0.087561 -1.040617 1.467980 3 1 0 0.357055 -2.469088 0.389335 4 6 0 1.290139 -0.661277 -0.279625 5 1 0 1.894238 -1.149098 -1.044088 6 6 0 1.233148 0.756754 -0.277664 7 1 0 1.795008 1.293940 -1.041023 8 6 0 0.320613 1.417100 0.507048 9 1 0 0.007273 1.035317 1.473719 10 1 0 0.159657 2.482417 0.399433 11 6 0 -1.429606 -0.738231 -0.252941 12 1 0 -1.923792 -1.316803 0.516901 13 1 0 -1.245874 -1.287201 -1.168706 14 6 0 -1.477907 0.635117 -0.254712 15 1 0 -1.338794 1.191185 -1.174524 16 1 0 -2.023103 1.176532 0.508744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4184739 3.8769104 2.4594923 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 144.1967666804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Orb Comb React TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000072 0.005346 0.006370 Ang= 0.95 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) = 0.113078197252 A.U. after 15 cycles NFock= 14 Conv=0.93D-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 -0.000167858 -0.004208976 0.003805314 2 1 0.000440962 0.000059874 0.000685486 3 1 0.000149550 -0.000190157 0.000208168 4 6 0.002153279 0.006593741 -0.003425211 5 1 0.000380308 0.000105763 0.000204460 6 6 0.002711537 -0.006331876 -0.003329946 7 1 0.000419320 -0.000057687 0.000228457 8 6 -0.000546428 0.004532526 0.003918360 9 1 0.000405854 -0.000229218 0.000544275 10 1 0.000222059 0.000211683 0.000087852 11 6 -0.002330157 -0.005017275 -0.001531506 12 1 -0.000507043 -0.000106163 0.000231492 13 1 0.000101804 -0.000275569 -0.000217802 14 6 -0.003529747 0.004454027 -0.001525181 15 1 0.000259580 0.000340301 -0.000116960 16 1 -0.000163022 0.000119005 0.000232742 ------------------------------------------------------------------- Cartesian Forces: Max 0.006593741 RMS 0.002313606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006090113 RMS 0.001116327 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.04655 0.00171 0.00638 0.00873 0.01008 Eigenvalues --- 0.01230 0.01327 0.01515 0.01659 0.01882 Eigenvalues --- 0.02108 0.02333 0.02625 0.02702 0.03148 Eigenvalues --- 0.03438 0.04104 0.04285 0.04638 0.05468 Eigenvalues --- 0.05870 0.06116 0.06636 0.08076 0.09277 Eigenvalues --- 0.10753 0.10963 0.12171 0.21752 0.22604 Eigenvalues --- 0.25019 0.26066 0.26444 0.27068 0.27226 Eigenvalues --- 0.27315 0.27687 0.27897 0.40072 0.59868 Eigenvalues --- 0.61306 0.68471 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 0.54751 0.50580 -0.23430 -0.20044 0.20004 D3 A6 D42 D47 R5 1 0.16929 0.16590 -0.16115 0.15700 0.12508 RFO step: Lambda0=5.178928945D-05 Lambda=-4.20789094D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00751231 RMS(Int)= 0.00007505 Iteration 2 RMS(Cart)= 0.00005765 RMS(Int)= 0.00003624 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05073 0.00017 0.00000 0.00043 0.00050 2.05123 R2 2.04543 0.00016 0.00000 -0.00066 -0.00066 2.04477 R3 2.59289 0.00549 0.00000 0.01400 0.01401 2.60690 R4 4.00078 0.00202 0.00000 -0.01003 -0.01003 3.99075 R5 4.37291 0.00089 0.00000 0.03834 0.03827 4.41118 R6 4.23669 0.00069 0.00000 0.06801 0.06806 4.30474 R7 2.05912 0.00002 0.00000 0.00026 0.00026 2.05937 R8 2.68186 -0.00304 0.00000 -0.01752 -0.01750 2.66436 R9 2.05882 0.00002 0.00000 0.00041 0.00041 2.05923 R10 2.59420 0.00536 0.00000 0.01358 0.01360 2.60779 R11 2.05137 0.00007 0.00000 0.00043 0.00046 2.05183 R12 2.04614 0.00016 0.00000 -0.00107 -0.00107 2.04506 R13 3.97582 0.00255 0.00000 0.00268 0.00268 3.97850 R14 4.37234 0.00111 0.00000 0.03216 0.03213 4.40447 R15 2.04547 0.00028 0.00000 0.00065 0.00064 2.04611 R16 2.04732 0.00034 0.00000 -0.00016 -0.00016 2.04716 R17 2.59686 0.00609 0.00000 0.01466 0.01464 2.61150 R18 2.04808 0.00030 0.00000 -0.00043 -0.00043 2.04765 R19 2.04688 0.00031 0.00000 -0.00011 -0.00011 2.04677 A1 1.97661 -0.00012 0.00000 0.00150 0.00136 1.97797 A2 2.13160 0.00000 0.00000 -0.00587 -0.00592 2.12568 A3 2.11274 0.00020 0.00000 -0.00248 -0.00250 2.11024 A4 1.77887 0.00010 0.00000 0.00233 0.00231 1.78117 A5 1.75056 0.00014 0.00000 -0.00752 -0.00754 1.74302 A6 1.44058 0.00060 0.00000 -0.02310 -0.02310 1.41749 A7 2.10143 -0.00008 0.00000 -0.00504 -0.00507 2.09636 A8 2.10472 0.00052 0.00000 0.00209 0.00207 2.10679 A9 2.06073 -0.00035 0.00000 0.00500 0.00498 2.06571 A10 2.06121 -0.00036 0.00000 0.00480 0.00478 2.06599 A11 2.10380 0.00054 0.00000 0.00267 0.00265 2.10645 A12 2.10151 -0.00008 0.00000 -0.00512 -0.00516 2.09635 A13 2.13143 -0.00011 0.00000 -0.00687 -0.00691 2.12452 A14 2.11212 0.00019 0.00000 -0.00253 -0.00252 2.10961 A15 1.75431 0.00007 0.00000 -0.00953 -0.00953 1.74479 A16 1.97320 0.00002 0.00000 0.00441 0.00433 1.97752 A17 1.77484 0.00022 0.00000 0.00809 0.00807 1.78290 A18 1.55299 -0.00005 0.00000 0.01346 0.01345 1.56644 A19 1.56600 0.00015 0.00000 0.00838 0.00845 1.57444 A20 1.91954 -0.00033 0.00000 -0.00208 -0.00209 1.91744 A21 2.03892 0.00004 0.00000 0.00567 0.00563 2.04455 A22 1.72602 -0.00010 0.00000 -0.00374 -0.00369 1.72232 A23 1.99079 -0.00008 0.00000 0.00149 0.00139 1.99218 A24 2.11654 0.00026 0.00000 -0.00683 -0.00686 2.10968 A25 2.10746 -0.00010 0.00000 -0.00191 -0.00198 2.10548 A26 1.91871 -0.00042 0.00000 0.00078 0.00079 1.91950 A27 1.57766 0.00011 0.00000 -0.00036 -0.00034 1.57732 A28 1.56009 0.00013 0.00000 0.00755 0.00754 1.56763 A29 1.72069 -0.00019 0.00000 0.00075 0.00073 1.72143 A30 2.05202 -0.00004 0.00000 -0.00309 -0.00309 2.04893 A31 1.27667 0.00015 0.00000 0.00944 0.00949 1.28616 A32 2.10521 -0.00007 0.00000 -0.00068 -0.00071 2.10451 A33 2.11335 0.00022 0.00000 -0.00473 -0.00473 2.10862 A34 1.98924 -0.00007 0.00000 0.00244 0.00243 1.99168 D1 -1.37133 0.00001 0.00000 -0.01650 -0.01649 -1.38781 D2 2.13895 -0.00026 0.00000 0.00334 0.00336 2.14230 D3 2.76299 0.00017 0.00000 -0.02696 -0.02694 2.73605 D4 -0.57538 0.00068 0.00000 -0.01418 -0.01417 -0.58955 D5 0.01822 -0.00005 0.00000 -0.00634 -0.00633 0.01190 D6 2.96305 0.00046 0.00000 0.00644 0.00644 2.96949 D7 -1.91494 -0.00037 0.00000 -0.00282 -0.00279 -1.91773 D8 1.02988 0.00015 0.00000 0.00996 0.00997 1.03986 D9 1.05249 -0.00004 0.00000 0.00047 0.00054 1.05303 D10 -0.93848 0.00004 0.00000 -0.00067 -0.00066 -0.93914 D11 -3.08242 0.00016 0.00000 -0.00171 -0.00166 -3.08408 D12 -3.04830 0.00027 0.00000 -0.00427 -0.00422 -3.05252 D13 1.24392 0.00035 0.00000 -0.00540 -0.00543 1.23849 D14 -0.90002 0.00047 0.00000 -0.00644 -0.00642 -0.90645 D15 2.15659 0.00018 0.00000 0.00051 0.00048 2.15707 D16 -2.94825 -0.00054 0.00000 -0.01423 -0.01429 -2.96254 D17 -0.00105 0.00002 0.00000 -0.00122 -0.00121 -0.00226 D18 0.00106 -0.00001 0.00000 -0.00285 -0.00284 -0.00178 D19 2.94826 0.00055 0.00000 0.01017 0.01024 2.95850 D20 0.58343 -0.00078 0.00000 0.00888 0.00889 0.59232 D21 -2.96838 -0.00046 0.00000 -0.00483 -0.00483 -2.97321 D22 -1.03781 -0.00005 0.00000 -0.00264 -0.00265 -1.04046 D23 -2.75705 -0.00024 0.00000 0.02333 0.02332 -2.73373 D24 -0.02568 0.00008 0.00000 0.00962 0.00960 -0.01607 D25 1.90489 0.00049 0.00000 0.01181 0.01179 1.91668 D26 0.91235 -0.00053 0.00000 -0.00107 -0.00108 0.91126 D27 -1.23401 -0.00040 0.00000 -0.00036 -0.00035 -1.23436 D28 3.05998 -0.00033 0.00000 -0.00283 -0.00282 3.05716 D29 3.09401 -0.00021 0.00000 -0.00446 -0.00450 3.08951 D30 0.94766 -0.00008 0.00000 -0.00375 -0.00377 0.94389 D31 -1.04154 -0.00001 0.00000 -0.00621 -0.00624 -1.04778 D32 -0.00651 0.00004 0.00000 0.00358 0.00361 -0.00290 D33 -0.46736 0.00013 0.00000 0.00728 0.00735 -0.46001 D34 1.78931 -0.00015 0.00000 0.00332 0.00337 1.79267 D35 -1.78413 0.00006 0.00000 -0.00419 -0.00413 -1.78826 D36 0.45603 0.00003 0.00000 -0.00162 -0.00168 0.45435 D37 -0.00482 0.00011 0.00000 0.00207 0.00205 -0.00276 D38 2.25185 -0.00016 0.00000 -0.00188 -0.00193 2.24992 D39 -1.32159 0.00004 0.00000 -0.00939 -0.00943 -1.33102 D40 1.76425 -0.00012 0.00000 0.01586 0.01582 1.78008 D41 1.30341 -0.00003 0.00000 0.01955 0.01956 1.32296 D42 -2.72311 -0.00031 0.00000 0.01560 0.01557 -2.70754 D43 -0.01337 -0.00010 0.00000 0.00809 0.00808 -0.00529 D44 -1.78925 0.00012 0.00000 -0.00464 -0.00465 -1.79390 D45 -2.25010 0.00021 0.00000 -0.00095 -0.00092 -2.25102 D46 0.00657 -0.00007 0.00000 -0.00490 -0.00490 0.00167 D47 2.71631 0.00014 0.00000 -0.01241 -0.01239 2.70392 Item Value Threshold Converged? Maximum Force 0.006090 0.000450 NO RMS Force 0.001116 0.000300 NO Maximum Displacement 0.030595 0.001800 NO RMS Displacement 0.007515 0.001200 NO Predicted change in Energy=-1.871233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458044 -1.389614 0.503280 2 1 0 0.136624 -1.040691 1.479587 3 1 0 0.397732 -2.464128 0.391026 4 6 0 1.293632 -0.639259 -0.297850 5 1 0 1.897109 -1.124671 -1.064530 6 6 0 1.221095 0.768788 -0.294582 7 1 0 1.772537 1.317477 -1.057663 8 6 0 0.310739 1.425313 0.508276 9 1 0 0.027613 1.040513 1.483309 10 1 0 0.143212 2.489250 0.402762 11 6 0 -1.416148 -0.762561 -0.241016 12 1 0 -1.910397 -1.343818 0.527236 13 1 0 -1.236908 -1.305624 -1.161081 14 6 0 -1.483873 0.617723 -0.239778 15 1 0 -1.360110 1.176530 -1.159855 16 1 0 -2.037101 1.145394 0.527434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085464 0.000000 3 H 1.082044 1.810888 0.000000 4 C 1.379511 2.158494 2.146470 0.000000 5 H 2.144558 3.094978 2.482120 1.089774 0.000000 6 C 2.424362 2.756441 3.405838 1.409918 2.152905 7 H 3.390100 3.830771 4.276602 2.153017 2.445333 8 C 2.818783 2.656113 3.892181 2.424536 3.390089 9 H 2.655418 2.084060 3.689523 2.756259 3.830733 10 H 3.892918 3.690539 4.959927 3.406155 4.276625 11 C 2.111817 2.334295 2.566120 2.713180 3.433216 12 H 2.369005 2.277971 2.569262 3.382747 4.132656 13 H 2.376976 2.988295 2.534406 2.755512 3.140721 14 C 2.890083 2.886618 3.665537 3.049248 3.891940 15 H 3.557639 3.758049 4.330085 3.329037 3.989246 16 H 3.557048 3.226552 4.356107 3.867798 4.813060 6 7 8 9 10 6 C 0.000000 7 H 1.089697 0.000000 8 C 1.379984 2.144912 0.000000 9 H 2.158502 3.094835 1.085781 0.000000 10 H 2.146651 2.482055 1.082201 1.811017 0.000000 11 C 3.050074 3.893737 2.886239 2.882502 3.663377 12 H 3.865842 4.812318 3.549915 3.217918 4.350312 13 H 3.331034 3.993510 3.555276 3.754487 4.330290 14 C 2.709738 3.429694 2.105332 2.330745 2.561811 15 H 2.752739 3.137481 2.374088 2.988410 2.534755 16 H 3.381329 4.129829 2.364545 2.277661 2.564226 11 12 13 14 15 11 C 0.000000 12 H 1.082753 0.000000 13 H 1.083311 1.818092 0.000000 14 C 1.381945 2.148925 2.146872 0.000000 15 H 2.146504 3.082409 2.485210 1.083570 0.000000 16 H 2.148578 2.492435 3.082025 1.083102 1.818305 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 0.394146 -1.406391 0.508948 2 1 0 0.077902 -1.043488 1.481842 3 1 0 0.291688 -2.477760 0.397188 4 6 0 1.266724 -0.691359 -0.285020 5 1 0 1.857327 -1.201704 -1.045508 6 6 0 1.250892 0.718470 -0.283820 7 1 0 1.831094 1.243486 -1.042216 8 6 0 0.360221 1.412188 0.509789 9 1 0 0.052718 1.040419 1.482491 10 1 0 0.236648 2.481859 0.401656 11 6 0 -1.446237 -0.705445 -0.253571 12 1 0 -1.970653 -1.265297 0.510566 13 1 0 -1.280392 -1.256533 -1.171373 14 6 0 -1.458359 0.676447 -0.254328 15 1 0 -1.303594 1.228568 -1.173749 16 1 0 -1.997060 1.226995 0.507124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4026967 3.8793195 2.4618304 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 144.1123912377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Orb Comb React TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.000461 -0.000606 0.013639 Ang= 1.57 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) = 0.112844019768 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 -0.002500096 -0.000586090 0.000319628 2 1 0.000092044 0.000033148 0.000109988 3 1 0.000024523 -0.000037111 0.000062223 4 6 0.001109342 0.001286822 -0.001077192 5 1 0.000114009 -0.000012583 0.000065272 6 6 0.001141531 -0.001081584 -0.001008049 7 1 0.000091200 0.000024473 0.000047823 8 6 -0.002227194 0.000217342 0.000447617 9 1 0.000136922 0.000030432 0.000080500 10 1 -0.000045556 -0.000014908 0.000006500 11 6 0.001504292 -0.002273645 0.000595221 12 1 -0.000135836 -0.000015675 0.000025227 13 1 -0.000046920 0.000000954 -0.000092643 14 6 0.000901601 0.002458504 0.000500266 15 1 -0.000081270 -0.000017496 -0.000072249 16 1 -0.000078594 -0.000012583 -0.000010132 ------------------------------------------------------------------- Cartesian Forces: Max 0.002500096 RMS 0.000847391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001943070 RMS 0.000356914 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06255 0.00187 0.00807 0.00915 0.01016 Eigenvalues --- 0.01296 0.01386 0.01532 0.01699 0.01894 Eigenvalues --- 0.02109 0.02399 0.02661 0.02810 0.03256 Eigenvalues --- 0.03475 0.04139 0.04281 0.04683 0.05471 Eigenvalues --- 0.05863 0.06202 0.06634 0.08079 0.09273 Eigenvalues --- 0.10752 0.10966 0.12171 0.21735 0.22592 Eigenvalues --- 0.25010 0.26066 0.26443 0.27066 0.27224 Eigenvalues --- 0.27304 0.27687 0.27894 0.39782 0.59867 Eigenvalues --- 0.61287 0.67715 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 0.52258 0.50170 -0.23020 -0.21734 0.20661 D3 A6 D42 D47 R8 1 0.19467 0.19255 -0.16325 0.14982 0.12627 RFO step: Lambda0=6.707326793D-05 Lambda=-2.54446928D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00266746 RMS(Int)= 0.00001036 Iteration 2 RMS(Cart)= 0.00000774 RMS(Int)= 0.00000579 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05123 0.00011 0.00000 -0.00003 -0.00002 2.05121 R2 2.04477 0.00003 0.00000 -0.00030 -0.00030 2.04447 R3 2.60690 0.00184 0.00000 -0.00043 -0.00043 2.60647 R4 3.99075 -0.00094 0.00000 0.01191 0.01191 4.00267 R5 4.41118 -0.00027 0.00000 -0.00684 -0.00684 4.40434 R6 4.30474 -0.00009 0.00000 -0.01570 -0.01570 4.28904 R7 2.05937 0.00002 0.00000 -0.00006 -0.00006 2.05931 R8 2.66436 -0.00033 0.00000 0.00249 0.00249 2.66685 R9 2.05923 0.00002 0.00000 -0.00003 -0.00003 2.05920 R10 2.60779 0.00172 0.00000 -0.00068 -0.00068 2.60711 R11 2.05183 0.00009 0.00000 -0.00028 -0.00027 2.05156 R12 2.04506 -0.00001 0.00000 -0.00037 -0.00037 2.04469 R13 3.97850 -0.00097 0.00000 0.01456 0.01456 3.99306 R14 4.40447 -0.00018 0.00000 0.00177 0.00177 4.40624 R15 2.04611 0.00013 0.00000 0.00003 0.00003 2.04613 R16 2.04716 0.00007 0.00000 -0.00010 -0.00010 2.04706 R17 2.61150 0.00194 0.00000 -0.00090 -0.00090 2.61059 R18 2.04765 0.00004 0.00000 -0.00024 -0.00024 2.04741 R19 2.04677 0.00003 0.00000 -0.00033 -0.00033 2.04644 A1 1.97797 0.00000 0.00000 0.00075 0.00075 1.97872 A2 2.12568 -0.00011 0.00000 0.00050 0.00049 2.12617 A3 2.11024 0.00003 0.00000 0.00123 0.00123 2.11147 A4 1.78117 0.00002 0.00000 0.00144 0.00144 1.78261 A5 1.74302 -0.00008 0.00000 0.00111 0.00110 1.74412 A6 1.41749 -0.00029 0.00000 0.00890 0.00890 1.42639 A7 2.09636 0.00003 0.00000 0.00047 0.00046 2.09683 A8 2.10679 -0.00004 0.00000 0.00063 0.00063 2.10742 A9 2.06571 0.00001 0.00000 -0.00076 -0.00076 2.06494 A10 2.06599 -0.00001 0.00000 -0.00086 -0.00086 2.06512 A11 2.10645 -0.00001 0.00000 0.00064 0.00063 2.10709 A12 2.09635 0.00002 0.00000 0.00052 0.00052 2.09686 A13 2.12452 -0.00010 0.00000 0.00054 0.00053 2.12505 A14 2.10961 0.00000 0.00000 0.00144 0.00144 2.11104 A15 1.74479 -0.00005 0.00000 0.00002 0.00002 1.74480 A16 1.97752 0.00000 0.00000 0.00090 0.00088 1.97841 A17 1.78290 -0.00005 0.00000 -0.00159 -0.00159 1.78132 A18 1.56644 0.00009 0.00000 -0.00399 -0.00399 1.56245 A19 1.57444 -0.00002 0.00000 -0.00477 -0.00476 1.56968 A20 1.91744 0.00004 0.00000 0.00084 0.00084 1.91829 A21 2.04455 0.00006 0.00000 -0.00422 -0.00422 2.04033 A22 1.72232 -0.00005 0.00000 0.00104 0.00105 1.72337 A23 1.99218 0.00005 0.00000 0.00149 0.00147 1.99365 A24 2.10968 -0.00011 0.00000 0.00077 0.00077 2.11045 A25 2.10548 0.00002 0.00000 0.00096 0.00095 2.10643 A26 1.91950 -0.00002 0.00000 -0.00174 -0.00174 1.91775 A27 1.57732 0.00001 0.00000 -0.00289 -0.00289 1.57443 A28 1.56763 0.00005 0.00000 -0.00373 -0.00373 1.56390 A29 1.72143 -0.00009 0.00000 -0.00191 -0.00190 1.71952 A30 2.04893 0.00007 0.00000 -0.00306 -0.00306 2.04587 A31 1.28616 0.00005 0.00000 -0.00288 -0.00288 1.28329 A32 2.10451 0.00003 0.00000 0.00102 0.00100 2.10551 A33 2.10862 -0.00006 0.00000 0.00147 0.00146 2.11007 A34 1.99168 0.00001 0.00000 0.00101 0.00100 1.99268 D1 -1.38781 -0.00007 0.00000 0.00276 0.00277 -1.38505 D2 2.14230 0.00014 0.00000 -0.00417 -0.00416 2.13815 D3 2.73605 -0.00023 0.00000 0.00645 0.00644 2.74249 D4 -0.58955 -0.00023 0.00000 0.00847 0.00847 -0.58108 D5 0.01190 0.00001 0.00000 -0.00088 -0.00088 0.01102 D6 2.96949 0.00001 0.00000 0.00114 0.00114 2.97063 D7 -1.91773 0.00003 0.00000 -0.00394 -0.00394 -1.92167 D8 1.03986 0.00003 0.00000 -0.00192 -0.00192 1.03794 D9 1.05303 0.00002 0.00000 0.00084 0.00084 1.05387 D10 -0.93914 -0.00003 0.00000 -0.00066 -0.00066 -0.93980 D11 -3.08408 -0.00006 0.00000 0.00016 0.00016 -3.08392 D12 -3.05252 0.00003 0.00000 0.00311 0.00312 -3.04941 D13 1.23849 -0.00002 0.00000 0.00162 0.00161 1.24010 D14 -0.90645 -0.00005 0.00000 0.00244 0.00244 -0.90401 D15 2.15707 -0.00002 0.00000 0.00017 0.00018 2.15725 D16 -2.96254 0.00001 0.00000 0.00028 0.00028 -2.96226 D17 -0.00226 0.00001 0.00000 0.00212 0.00212 -0.00014 D18 -0.00178 0.00002 0.00000 0.00239 0.00239 0.00061 D19 2.95850 0.00001 0.00000 0.00423 0.00423 2.96273 D20 0.59232 0.00029 0.00000 -0.00845 -0.00845 0.58386 D21 -2.97321 0.00002 0.00000 -0.00013 -0.00013 -2.97334 D22 -1.04046 -0.00007 0.00000 -0.00148 -0.00149 -1.04194 D23 -2.73373 0.00028 0.00000 -0.00672 -0.00672 -2.74045 D24 -0.01607 0.00001 0.00000 0.00160 0.00160 -0.01447 D25 1.91668 -0.00008 0.00000 0.00025 0.00025 1.91693 D26 0.91126 0.00008 0.00000 0.00073 0.00073 0.91199 D27 -1.23436 0.00005 0.00000 0.00131 0.00131 -1.23305 D28 3.05716 0.00004 0.00000 0.00032 0.00032 3.05748 D29 3.08951 0.00005 0.00000 0.00172 0.00172 3.09123 D30 0.94389 0.00002 0.00000 0.00230 0.00230 0.94619 D31 -1.04778 0.00000 0.00000 0.00131 0.00131 -1.04647 D32 -0.00290 -0.00001 0.00000 -0.00150 -0.00150 -0.00440 D33 -0.46001 -0.00002 0.00000 -0.00075 -0.00074 -0.46075 D34 1.79267 0.00001 0.00000 -0.00586 -0.00585 1.78682 D35 -1.78826 -0.00003 0.00000 0.00369 0.00370 -1.78456 D36 0.45435 0.00003 0.00000 -0.00062 -0.00063 0.45371 D37 -0.00276 0.00001 0.00000 0.00013 0.00013 -0.00264 D38 2.24992 0.00004 0.00000 -0.00498 -0.00498 2.24493 D39 -1.33102 0.00000 0.00000 0.00457 0.00457 -1.32645 D40 1.78008 0.00008 0.00000 -0.00559 -0.00559 1.77448 D41 1.32296 0.00006 0.00000 -0.00484 -0.00483 1.31813 D42 -2.70754 0.00009 0.00000 -0.00994 -0.00995 -2.71748 D43 -0.00529 0.00005 0.00000 -0.00040 -0.00039 -0.00568 D44 -1.79390 -0.00002 0.00000 0.00348 0.00348 -1.79043 D45 -2.25102 -0.00004 0.00000 0.00423 0.00424 -2.24678 D46 0.00167 -0.00001 0.00000 -0.00088 -0.00088 0.00079 D47 2.70392 -0.00005 0.00000 0.00867 0.00868 2.71260 Item Value Threshold Converged? Maximum Force 0.001943 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.009613 0.001800 NO RMS Displacement 0.002666 0.001200 NO Predicted change in Energy= 2.084348D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.460403 -1.391166 0.502278 2 1 0 0.131590 -1.039967 1.475290 3 1 0 0.401018 -2.465702 0.391267 4 6 0 1.295670 -0.639870 -0.297912 5 1 0 1.901632 -1.124202 -1.063267 6 6 0 1.222455 0.769460 -0.294728 7 1 0 1.774231 1.317534 -1.057985 8 6 0 0.313535 1.426297 0.508884 9 1 0 0.025694 1.038530 1.481197 10 1 0 0.144954 2.489955 0.404258 11 6 0 -1.420642 -0.762081 -0.240925 12 1 0 -1.909710 -1.343387 0.530620 13 1 0 -1.238441 -1.306565 -1.159504 14 6 0 -1.488960 0.617695 -0.240852 15 1 0 -1.362020 1.176822 -1.160155 16 1 0 -2.037607 1.147271 0.528090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085454 0.000000 3 H 1.081886 1.811192 0.000000 4 C 1.379283 2.158566 2.146865 0.000000 5 H 2.144608 3.095871 2.483371 1.089741 0.000000 6 C 2.425747 2.756261 3.407582 1.411234 2.153576 7 H 3.390814 3.830609 4.277723 2.153639 2.445063 8 C 2.821296 2.655090 3.894758 2.425810 3.390981 9 H 2.655311 2.081201 3.688964 2.755920 3.830254 10 H 3.895153 3.688853 4.962285 3.407784 4.278046 11 C 2.118120 2.330674 2.573021 2.719657 3.441639 12 H 2.370764 2.269663 2.572640 3.384651 4.137009 13 H 2.377972 2.981644 2.536989 2.758358 3.146836 14 C 2.896167 2.884297 3.671366 3.055960 3.899575 15 H 3.560824 3.753744 4.333958 3.332738 3.994436 16 H 3.561515 3.222827 4.361100 3.871290 4.817636 6 7 8 9 10 6 C 0.000000 7 H 1.089680 0.000000 8 C 1.379623 2.144887 0.000000 9 H 2.158366 3.095588 1.085637 0.000000 10 H 2.147019 2.483399 1.082005 1.811257 0.000000 11 C 3.055237 3.898666 2.891121 2.880936 3.666482 12 H 3.867270 4.814103 3.551681 3.212929 4.351106 13 H 3.333726 3.996548 3.558185 3.751108 4.332747 14 C 2.716193 3.435971 2.113038 2.331680 2.567333 15 H 2.755797 3.141068 2.378111 2.986907 2.538243 16 H 3.383456 4.132159 2.367719 2.275401 2.565484 11 12 13 14 15 11 C 0.000000 12 H 1.082768 0.000000 13 H 1.083257 1.818922 0.000000 14 C 1.381467 2.148963 2.146965 0.000000 15 H 2.146570 3.083851 2.486459 1.083445 0.000000 16 H 2.148874 2.493941 3.083497 1.082930 1.818643 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 0.401766 -1.406574 0.508105 2 1 0 0.077204 -1.042223 1.477702 3 1 0 0.304051 -2.478364 0.397676 4 6 0 1.271254 -0.687489 -0.285197 5 1 0 1.865998 -1.194752 -1.044472 6 6 0 1.249715 0.723580 -0.284152 7 1 0 1.828131 1.250017 -1.042903 8 6 0 0.358204 1.414385 0.510428 9 1 0 0.047508 1.038765 1.480472 10 1 0 0.229679 2.483360 0.403156 11 6 0 -1.448118 -0.710015 -0.252925 12 1 0 -1.965164 -1.271948 0.514721 13 1 0 -1.277643 -1.262074 -1.169231 14 6 0 -1.465819 0.671336 -0.254916 15 1 0 -1.310111 1.224169 -1.173602 16 1 0 -2.001663 1.221718 0.508424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991087 3.8644625 2.4543079 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 144.0393675689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Orb Comb React TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000042 -0.000225 -0.001766 Ang= -0.20 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) = 0.112860752450 A.U. after 13 cycles NFock= 12 Conv=0.61D-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 0.000225815 -0.000055730 0.000146251 2 1 0.000082922 0.000002287 0.000057142 3 1 -0.000021908 0.000010587 -0.000005717 4 6 -0.000024663 -0.000222875 -0.000041996 5 1 -0.000005549 -0.000006526 -0.000005863 6 6 -0.000081222 0.000244672 0.000013649 7 1 0.000011136 0.000008765 0.000007877 8 6 0.000352501 0.000122512 0.000125424 9 1 -0.000006449 0.000000470 -0.000010837 10 1 -0.000021985 -0.000022786 -0.000019932 11 6 -0.000280209 0.000128881 -0.000145456 12 1 -0.000012690 -0.000002352 -0.000038249 13 1 0.000040430 0.000005743 0.000020274 14 6 -0.000399036 -0.000210591 -0.000162202 15 1 0.000071428 0.000003942 0.000042881 16 1 0.000069479 -0.000006999 0.000016753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399036 RMS 0.000122803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243364 RMS 0.000043558 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07282 0.00199 0.00873 0.00931 0.00976 Eigenvalues --- 0.01323 0.01435 0.01561 0.01688 0.01873 Eigenvalues --- 0.02113 0.02398 0.02664 0.02861 0.03281 Eigenvalues --- 0.03505 0.04148 0.04281 0.04684 0.05469 Eigenvalues --- 0.05865 0.06216 0.06627 0.08079 0.09260 Eigenvalues --- 0.10750 0.10966 0.12171 0.21742 0.22597 Eigenvalues --- 0.25010 0.26066 0.26443 0.27067 0.27223 Eigenvalues --- 0.27303 0.27687 0.27894 0.39815 0.59861 Eigenvalues --- 0.61285 0.67810 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 0.54038 0.49272 -0.22974 -0.21303 0.19976 A6 D3 D42 D47 R8 1 0.18764 0.18236 -0.16629 0.15076 0.13508 RFO step: Lambda0=1.587054268D-06 Lambda=-2.03729217D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00137006 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05121 -0.00001 0.00000 0.00011 0.00011 2.05132 R2 2.04447 -0.00001 0.00000 -0.00002 -0.00002 2.04445 R3 2.60647 0.00000 0.00000 0.00075 0.00075 2.60722 R4 4.00267 0.00016 0.00000 -0.00404 -0.00404 3.99862 R5 4.40434 0.00010 0.00000 0.00296 0.00296 4.40730 R6 4.28904 0.00006 0.00000 0.00655 0.00655 4.29559 R7 2.05931 0.00000 0.00000 -0.00012 -0.00012 2.05920 R8 2.66685 0.00022 0.00000 -0.00013 -0.00013 2.66672 R9 2.05920 0.00000 0.00000 -0.00006 -0.00006 2.05913 R10 2.60711 -0.00007 0.00000 0.00047 0.00047 2.60758 R11 2.05156 -0.00002 0.00000 -0.00006 -0.00006 2.05150 R12 2.04469 -0.00002 0.00000 -0.00012 -0.00012 2.04458 R13 3.99306 0.00024 0.00000 0.00091 0.00091 3.99398 R14 4.40624 0.00006 0.00000 0.00108 0.00108 4.40731 R15 2.04613 -0.00003 0.00000 -0.00003 -0.00003 2.04610 R16 2.04706 -0.00001 0.00000 0.00003 0.00003 2.04709 R17 2.61059 -0.00008 0.00000 0.00059 0.00059 2.61118 R18 2.04741 -0.00003 0.00000 -0.00013 -0.00013 2.04728 R19 2.04644 -0.00003 0.00000 -0.00016 -0.00016 2.04628 A1 1.97872 0.00000 0.00000 0.00006 0.00006 1.97878 A2 2.12617 0.00001 0.00000 -0.00070 -0.00070 2.12547 A3 2.11147 0.00000 0.00000 -0.00012 -0.00012 2.11134 A4 1.78261 -0.00002 0.00000 -0.00123 -0.00123 1.78138 A5 1.74412 0.00001 0.00000 -0.00018 -0.00018 1.74394 A6 1.42639 0.00002 0.00000 -0.00426 -0.00426 1.42213 A7 2.09683 0.00000 0.00000 0.00006 0.00006 2.09688 A8 2.10742 -0.00001 0.00000 -0.00050 -0.00050 2.10692 A9 2.06494 0.00001 0.00000 0.00044 0.00044 2.06538 A10 2.06512 0.00002 0.00000 0.00036 0.00036 2.06549 A11 2.10709 -0.00002 0.00000 -0.00036 -0.00036 2.10673 A12 2.09686 0.00000 0.00000 0.00005 0.00005 2.09691 A13 2.12505 0.00003 0.00000 -0.00008 -0.00008 2.12497 A14 2.11104 0.00000 0.00000 0.00004 0.00004 2.11109 A15 1.74480 0.00001 0.00000 -0.00038 -0.00038 1.74443 A16 1.97841 0.00001 0.00000 0.00017 0.00017 1.97857 A17 1.78132 0.00000 0.00000 -0.00008 -0.00008 1.78123 A18 1.56245 -0.00002 0.00000 0.00066 0.00066 1.56310 A19 1.56968 0.00000 0.00000 0.00142 0.00142 1.57110 A20 1.91829 0.00000 0.00000 -0.00033 -0.00033 1.91795 A21 2.04033 -0.00002 0.00000 0.00154 0.00154 2.04187 A22 1.72337 0.00001 0.00000 -0.00150 -0.00150 1.72187 A23 1.99365 0.00000 0.00000 -0.00004 -0.00005 1.99360 A24 2.11045 0.00001 0.00000 -0.00020 -0.00020 2.11025 A25 2.10643 0.00000 0.00000 -0.00043 -0.00043 2.10600 A26 1.91775 0.00001 0.00000 0.00009 0.00009 1.91784 A27 1.57443 -0.00003 0.00000 -0.00161 -0.00161 1.57282 A28 1.56390 -0.00002 0.00000 0.00010 0.00010 1.56399 A29 1.71952 0.00002 0.00000 0.00076 0.00076 1.72028 A30 2.04587 -0.00004 0.00000 -0.00184 -0.00184 2.04403 A31 1.28329 -0.00002 0.00000 -0.00041 -0.00041 1.28288 A32 2.10551 0.00001 0.00000 0.00007 0.00007 2.10558 A33 2.11007 0.00000 0.00000 -0.00004 -0.00004 2.11003 A34 1.99268 0.00000 0.00000 0.00058 0.00058 1.99325 D1 -1.38505 0.00001 0.00000 0.00044 0.00044 -1.38461 D2 2.13815 -0.00002 0.00000 0.00252 0.00252 2.14066 D3 2.74249 0.00002 0.00000 -0.00203 -0.00203 2.74046 D4 -0.58108 0.00003 0.00000 -0.00200 -0.00200 -0.58308 D5 0.01102 -0.00001 0.00000 0.00018 0.00018 0.01120 D6 2.97063 0.00000 0.00000 0.00021 0.00021 2.97084 D7 -1.92167 0.00000 0.00000 0.00188 0.00188 -1.91979 D8 1.03794 0.00001 0.00000 0.00191 0.00191 1.03985 D9 1.05387 -0.00001 0.00000 -0.00237 -0.00237 1.05151 D10 -0.93980 0.00000 0.00000 -0.00231 -0.00231 -0.94211 D11 -3.08392 -0.00001 0.00000 -0.00238 -0.00238 -3.08629 D12 -3.04941 -0.00001 0.00000 -0.00302 -0.00302 -3.05242 D13 1.24010 -0.00001 0.00000 -0.00296 -0.00296 1.23715 D14 -0.90401 -0.00001 0.00000 -0.00303 -0.00303 -0.90704 D15 2.15725 -0.00001 0.00000 -0.00269 -0.00268 2.15457 D16 -2.96226 -0.00001 0.00000 -0.00060 -0.00060 -2.96286 D17 -0.00014 -0.00001 0.00000 -0.00024 -0.00024 -0.00038 D18 0.00061 0.00000 0.00000 -0.00060 -0.00060 0.00000 D19 2.96273 0.00000 0.00000 -0.00025 -0.00025 2.96248 D20 0.58386 -0.00006 0.00000 0.00060 0.00060 0.58447 D21 -2.97334 0.00003 0.00000 0.00102 0.00102 -2.97232 D22 -1.04194 0.00003 0.00000 0.00067 0.00067 -1.04127 D23 -2.74045 -0.00006 0.00000 0.00100 0.00100 -2.73946 D24 -0.01447 0.00003 0.00000 0.00142 0.00142 -0.01306 D25 1.91693 0.00003 0.00000 0.00106 0.00106 1.91799 D26 0.91199 0.00001 0.00000 -0.00156 -0.00156 0.91044 D27 -1.23305 0.00001 0.00000 -0.00095 -0.00096 -1.23400 D28 3.05748 0.00000 0.00000 -0.00154 -0.00154 3.05594 D29 3.09123 0.00001 0.00000 -0.00168 -0.00168 3.08955 D30 0.94619 0.00000 0.00000 -0.00108 -0.00108 0.94511 D31 -1.04647 0.00000 0.00000 -0.00167 -0.00167 -1.04814 D32 -0.00440 0.00001 0.00000 0.00249 0.00249 -0.00190 D33 -0.46075 0.00002 0.00000 0.00229 0.00230 -0.45845 D34 1.78682 -0.00001 0.00000 0.00054 0.00055 1.78737 D35 -1.78456 0.00003 0.00000 0.00233 0.00233 -1.78223 D36 0.45371 0.00000 0.00000 0.00160 0.00160 0.45531 D37 -0.00264 0.00001 0.00000 0.00140 0.00140 -0.00124 D38 2.24493 -0.00003 0.00000 -0.00035 -0.00035 2.24458 D39 -1.32645 0.00002 0.00000 0.00144 0.00143 -1.32501 D40 1.77448 -0.00001 0.00000 0.00300 0.00300 1.77748 D41 1.31813 0.00000 0.00000 0.00280 0.00280 1.32093 D42 -2.71748 -0.00003 0.00000 0.00105 0.00105 -2.71643 D43 -0.00568 0.00001 0.00000 0.00284 0.00284 -0.00284 D44 -1.79043 0.00001 0.00000 0.00114 0.00114 -1.78929 D45 -2.24678 0.00002 0.00000 0.00094 0.00094 -2.24584 D46 0.00079 -0.00001 0.00000 -0.00081 -0.00081 -0.00002 D47 2.71260 0.00003 0.00000 0.00098 0.00098 2.71357 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.004717 0.001800 NO RMS Displacement 0.001370 0.001200 NO Predicted change in Energy=-2.251239D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.459045 -1.390113 0.502991 2 1 0 0.132892 -1.038238 1.476720 3 1 0 0.398804 -2.464656 0.392593 4 6 0 1.294886 -0.639816 -0.298223 5 1 0 1.900021 -1.125045 -1.063578 6 6 0 1.222516 0.769489 -0.295251 7 1 0 1.774542 1.317449 -1.058361 8 6 0 0.313870 1.426681 0.508805 9 1 0 0.026644 1.039162 1.481364 10 1 0 0.144905 2.490169 0.403718 11 6 0 -1.419607 -0.762958 -0.241801 12 1 0 -1.909887 -1.345358 0.528124 13 1 0 -1.236752 -1.305921 -1.161169 14 6 0 -1.489020 0.617075 -0.240261 15 1 0 -1.361586 1.177353 -1.158710 16 1 0 -2.037472 1.145350 0.529594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085513 0.000000 3 H 1.081877 1.811272 0.000000 4 C 1.379681 2.158563 2.147144 0.000000 5 H 2.144950 3.095705 2.483675 1.089680 0.000000 6 C 2.425687 2.755909 3.407539 1.411165 2.153740 7 H 3.391053 3.830262 4.278111 2.153779 2.445720 8 C 2.820539 2.654324 3.893998 2.425716 3.391101 9 H 2.654348 2.080121 3.687908 2.755783 3.830152 10 H 3.894243 3.687972 4.961339 3.407637 4.278219 11 C 2.115980 2.332241 2.569991 2.717871 3.438946 12 H 2.369488 2.273127 2.569291 3.383964 4.134907 13 H 2.377445 2.984299 2.536117 2.756368 3.143499 14 C 2.894164 2.884213 3.668985 3.055040 3.898516 15 H 3.559189 3.753371 4.332406 3.331574 3.993515 16 H 3.558353 3.221115 4.357333 3.869975 4.816299 6 7 8 9 10 6 C 0.000000 7 H 1.089646 0.000000 8 C 1.379871 2.145111 0.000000 9 H 2.158517 3.095609 1.085606 0.000000 10 H 2.147218 2.483680 1.081943 1.811278 0.000000 11 C 3.054843 3.898390 2.891863 2.882460 3.667046 12 H 3.868136 4.814820 3.553825 3.216327 4.353035 13 H 3.332438 3.995063 3.558140 3.752142 4.332222 14 C 2.716373 3.436662 2.113522 2.332250 2.567665 15 H 2.754904 3.140858 2.376957 2.986012 2.536569 16 H 3.383661 4.133118 2.368204 2.275459 2.566545 11 12 13 14 15 11 C 0.000000 12 H 1.082751 0.000000 13 H 1.083274 1.818895 0.000000 14 C 1.381778 2.149113 2.147004 0.000000 15 H 2.146833 3.083847 2.486411 1.083374 0.000000 16 H 2.149057 2.493974 3.083596 1.082844 1.818850 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 0.389175 -1.408541 0.509191 2 1 0 0.070175 -1.040821 1.479428 3 1 0 0.281989 -2.479502 0.399597 4 6 0 1.265007 -0.697672 -0.285230 5 1 0 1.854832 -1.210727 -1.044363 6 6 0 1.255662 0.713462 -0.284700 7 1 0 1.838584 1.234938 -1.043379 8 6 0 0.369972 1.411932 0.510119 9 1 0 0.056828 1.039257 1.480477 10 1 0 0.249668 2.481730 0.402139 11 6 0 -1.452680 -0.699330 -0.253674 12 1 0 -1.975522 -1.257959 0.512432 13 1 0 -1.285865 -1.251455 -1.170633 14 6 0 -1.460366 0.682426 -0.254512 15 1 0 -1.299622 1.234917 -1.172452 16 1 0 -1.991684 1.235960 0.509589 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992793 3.8659858 2.4554922 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 144.0469225206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Orb Comb React TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000155 0.000035 0.004006 Ang= 0.46 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) = 0.112860409211 A.U. after 13 cycles NFock= 12 Conv=0.22D-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 0.000011666 0.000028121 -0.000021737 2 1 0.000038897 -0.000006322 0.000027980 3 1 0.000016977 -0.000007645 0.000007614 4 6 -0.000017198 -0.000001843 0.000014897 5 1 -0.000003340 -0.000000438 -0.000000737 6 6 -0.000062533 0.000020119 0.000052786 7 1 0.000000519 0.000001937 0.000003550 8 6 0.000119369 -0.000015483 -0.000013807 9 1 0.000007596 0.000009336 -0.000000757 10 1 0.000001775 -0.000004526 -0.000007752 11 6 0.000005990 0.000084048 -0.000002265 12 1 -0.000049388 -0.000003197 -0.000026720 13 1 -0.000006922 0.000000823 -0.000004099 14 6 -0.000043836 -0.000096635 -0.000024346 15 1 -0.000021777 -0.000004263 0.000002571 16 1 0.000002205 -0.000004031 -0.000007178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119369 RMS 0.000032099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088315 RMS 0.000014947 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07228 0.00143 0.00791 0.00890 0.00940 Eigenvalues --- 0.01331 0.01425 0.01598 0.01674 0.01889 Eigenvalues --- 0.02117 0.02392 0.02666 0.02890 0.03255 Eigenvalues --- 0.03521 0.04149 0.04285 0.04697 0.05466 Eigenvalues --- 0.05867 0.06237 0.06620 0.08078 0.09240 Eigenvalues --- 0.10749 0.10964 0.12170 0.21740 0.22595 Eigenvalues --- 0.25010 0.26066 0.26444 0.27067 0.27224 Eigenvalues --- 0.27306 0.27687 0.27894 0.40029 0.59851 Eigenvalues --- 0.61290 0.68080 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 0.55678 0.47866 -0.23180 -0.20975 0.19513 A6 D3 D42 D47 R8 1 0.17975 0.17378 -0.16706 0.15845 0.13232 RFO step: Lambda0=3.974724480D-08 Lambda=-4.46564677D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00112977 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05132 0.00000 0.00000 0.00006 0.00006 2.05139 R2 2.04445 0.00001 0.00000 0.00008 0.00008 2.04453 R3 2.60722 -0.00003 0.00000 0.00017 0.00017 2.60739 R4 3.99862 0.00002 0.00000 -0.00225 -0.00225 3.99638 R5 4.40730 0.00002 0.00000 0.00026 0.00026 4.40756 R6 4.29559 0.00003 0.00000 0.00312 0.00312 4.29871 R7 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05918 R8 2.66672 -0.00002 0.00000 -0.00017 -0.00017 2.66654 R9 2.05913 0.00000 0.00000 0.00005 0.00005 2.05918 R10 2.60758 -0.00009 0.00000 -0.00014 -0.00014 2.60744 R11 2.05150 -0.00001 0.00000 -0.00010 -0.00010 2.05140 R12 2.04458 0.00000 0.00000 -0.00004 -0.00004 2.04454 R13 3.99398 0.00006 0.00000 0.00229 0.00229 3.99626 R14 4.40731 0.00002 0.00000 0.00102 0.00102 4.40833 R15 2.04610 0.00000 0.00000 0.00007 0.00007 2.04618 R16 2.04709 0.00000 0.00000 0.00010 0.00010 2.04719 R17 2.61118 -0.00008 0.00000 -0.00001 -0.00001 2.61117 R18 2.04728 -0.00001 0.00000 -0.00008 -0.00008 2.04720 R19 2.04628 -0.00001 0.00000 -0.00010 -0.00010 2.04618 A1 1.97878 0.00000 0.00000 -0.00019 -0.00019 1.97859 A2 2.12547 0.00000 0.00000 -0.00018 -0.00018 2.12529 A3 2.11134 0.00000 0.00000 -0.00019 -0.00019 2.11115 A4 1.78138 0.00001 0.00000 0.00026 0.00026 1.78164 A5 1.74394 0.00000 0.00000 0.00005 0.00005 1.74400 A6 1.42213 0.00000 0.00000 -0.00188 -0.00188 1.42025 A7 2.09688 0.00000 0.00000 -0.00004 -0.00004 2.09684 A8 2.10692 0.00000 0.00000 -0.00007 -0.00007 2.10685 A9 2.06538 0.00000 0.00000 0.00009 0.00009 2.06547 A10 2.06549 0.00000 0.00000 -0.00004 -0.00004 2.06545 A11 2.10673 0.00001 0.00000 0.00016 0.00016 2.10689 A12 2.09691 -0.00001 0.00000 -0.00009 -0.00010 2.09682 A13 2.12497 0.00001 0.00000 0.00022 0.00022 2.12519 A14 2.11109 0.00000 0.00000 0.00002 0.00002 2.11111 A15 1.74443 0.00000 0.00000 -0.00038 -0.00038 1.74405 A16 1.97857 0.00000 0.00000 0.00008 0.00008 1.97865 A17 1.78123 0.00000 0.00000 0.00010 0.00010 1.78134 A18 1.56310 0.00001 0.00000 0.00060 0.00060 1.56371 A19 1.57110 0.00001 0.00000 0.00102 0.00102 1.57212 A20 1.91795 0.00000 0.00000 -0.00004 -0.00004 1.91791 A21 2.04187 0.00000 0.00000 0.00126 0.00126 2.04312 A22 1.72187 0.00000 0.00000 -0.00092 -0.00092 1.72095 A23 1.99360 0.00000 0.00000 -0.00027 -0.00027 1.99334 A24 2.11025 0.00000 0.00000 -0.00009 -0.00009 2.11017 A25 2.10600 -0.00001 0.00000 -0.00028 -0.00028 2.10572 A26 1.91784 0.00000 0.00000 0.00006 0.00006 1.91790 A27 1.57282 0.00001 0.00000 -0.00095 -0.00095 1.57187 A28 1.56399 0.00000 0.00000 0.00004 0.00004 1.56404 A29 1.72028 0.00001 0.00000 0.00102 0.00102 1.72130 A30 2.04403 0.00000 0.00000 -0.00132 -0.00132 2.04272 A31 1.28288 0.00000 0.00000 -0.00067 -0.00067 1.28221 A32 2.10558 0.00000 0.00000 0.00016 0.00016 2.10573 A33 2.11003 0.00000 0.00000 0.00008 0.00008 2.11011 A34 1.99325 0.00000 0.00000 0.00010 0.00010 1.99335 D1 -1.38461 -0.00001 0.00000 -0.00025 -0.00025 -1.38485 D2 2.14066 0.00000 0.00000 0.00133 0.00133 2.14200 D3 2.74046 0.00000 0.00000 -0.00065 -0.00065 2.73982 D4 -0.58308 0.00000 0.00000 -0.00080 -0.00080 -0.58388 D5 0.01120 0.00001 0.00000 0.00105 0.00105 0.01225 D6 2.97084 0.00001 0.00000 0.00090 0.00090 2.97174 D7 -1.91979 0.00000 0.00000 0.00078 0.00078 -1.91902 D8 1.03985 0.00000 0.00000 0.00062 0.00062 1.04047 D9 1.05151 0.00000 0.00000 -0.00221 -0.00221 1.04930 D10 -0.94211 0.00000 0.00000 -0.00193 -0.00193 -0.94404 D11 -3.08629 0.00001 0.00000 -0.00205 -0.00205 -3.08834 D12 -3.05242 0.00000 0.00000 -0.00230 -0.00230 -3.05472 D13 1.23715 0.00000 0.00000 -0.00202 -0.00202 1.23513 D14 -0.90704 0.00001 0.00000 -0.00214 -0.00214 -0.90918 D15 2.15457 0.00000 0.00000 -0.00194 -0.00194 2.15262 D16 -2.96286 0.00000 0.00000 0.00059 0.00059 -2.96227 D17 -0.00038 0.00000 0.00000 0.00076 0.00076 0.00038 D18 0.00000 0.00000 0.00000 0.00042 0.00042 0.00042 D19 2.96248 0.00000 0.00000 0.00059 0.00059 2.96307 D20 0.58447 -0.00001 0.00000 -0.00038 -0.00038 0.58409 D21 -2.97232 0.00000 0.00000 0.00056 0.00056 -2.97176 D22 -1.04127 0.00001 0.00000 0.00043 0.00043 -1.04084 D23 -2.73946 -0.00001 0.00000 -0.00020 -0.00020 -2.73965 D24 -0.01306 0.00000 0.00000 0.00074 0.00074 -0.01231 D25 1.91799 0.00001 0.00000 0.00061 0.00061 1.91860 D26 0.91044 0.00000 0.00000 -0.00207 -0.00207 0.90837 D27 -1.23400 0.00000 0.00000 -0.00184 -0.00184 -1.23584 D28 3.05594 0.00000 0.00000 -0.00195 -0.00195 3.05399 D29 3.08955 -0.00001 0.00000 -0.00215 -0.00215 3.08740 D30 0.94511 0.00000 0.00000 -0.00192 -0.00192 0.94318 D31 -1.04814 0.00000 0.00000 -0.00203 -0.00203 -1.05017 D32 -0.00190 0.00000 0.00000 0.00241 0.00241 0.00051 D33 -0.45845 0.00000 0.00000 0.00209 0.00209 -0.45637 D34 1.78737 0.00001 0.00000 0.00133 0.00133 1.78870 D35 -1.78223 0.00000 0.00000 0.00228 0.00228 -1.77995 D36 0.45531 0.00000 0.00000 0.00197 0.00197 0.45728 D37 -0.00124 0.00000 0.00000 0.00165 0.00165 0.00041 D38 2.24458 0.00001 0.00000 0.00089 0.00089 2.24547 D39 -1.32501 0.00000 0.00000 0.00184 0.00184 -1.32318 D40 1.77748 0.00001 0.00000 0.00311 0.00311 1.78058 D41 1.32093 0.00001 0.00000 0.00278 0.00278 1.32371 D42 -2.71643 0.00001 0.00000 0.00202 0.00202 -2.71441 D43 -0.00284 0.00001 0.00000 0.00297 0.00297 0.00013 D44 -1.78929 0.00000 0.00000 0.00129 0.00129 -1.78800 D45 -2.24584 0.00000 0.00000 0.00096 0.00096 -2.24488 D46 -0.00002 0.00000 0.00000 0.00020 0.00020 0.00019 D47 2.71357 -0.00001 0.00000 0.00115 0.00115 2.71473 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004400 0.001800 NO RMS Displacement 0.001130 0.001200 YES Predicted change in Energy=-2.034138D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458192 -1.389600 0.503340 2 1 0 0.132588 -1.037382 1.477164 3 1 0 0.398352 -2.464288 0.393735 4 6 0 1.294569 -0.639855 -0.297992 5 1 0 1.899604 -1.125609 -1.063078 6 6 0 1.222624 0.769383 -0.295509 7 1 0 1.774596 1.316875 -1.059029 8 6 0 0.314694 1.427309 0.508630 9 1 0 0.027388 1.040404 1.481353 10 1 0 0.145736 2.490702 0.402783 11 6 0 -1.419009 -0.763438 -0.242570 12 1 0 -1.910353 -1.347072 0.525795 13 1 0 -1.235649 -1.305007 -1.162721 14 6 0 -1.489472 0.616533 -0.239513 15 1 0 -1.362607 1.178033 -1.157242 16 1 0 -2.037451 1.143637 0.531409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085547 0.000000 3 H 1.081918 1.811218 0.000000 4 C 1.379774 2.158566 2.147148 0.000000 5 H 2.145000 3.095636 2.483570 1.089671 0.000000 6 C 2.425639 2.755893 3.407507 1.411075 2.153708 7 H 3.391006 3.830273 4.278055 2.153693 2.445684 8 C 2.820567 2.654416 3.894191 2.425687 3.391106 9 H 2.654623 2.080451 3.688277 2.755918 3.830266 10 H 3.894161 3.688067 4.961433 3.407534 4.278143 11 C 2.114792 2.332378 2.569158 2.716956 3.437673 12 H 2.369033 2.274779 2.568215 3.383830 4.133925 13 H 2.377396 2.985413 2.537015 2.755392 3.141962 14 C 2.893060 2.883313 3.668288 3.054965 3.898609 15 H 3.558874 3.752835 4.332783 3.332208 3.994704 16 H 3.556165 3.218752 4.355365 3.869250 4.815835 6 7 8 9 10 6 C 0.000000 7 H 1.089671 0.000000 8 C 1.379799 2.145009 0.000000 9 H 2.158536 3.095595 1.085555 0.000000 10 H 2.147147 2.483536 1.081922 1.811265 0.000000 11 C 3.054598 3.897874 2.892992 2.884063 3.668015 12 H 3.869039 4.815301 3.556447 3.219933 4.355587 13 H 3.331404 3.993318 3.558445 3.753310 4.332024 14 C 2.716977 3.437473 2.114732 2.332790 2.568844 15 H 2.755540 3.141809 2.377101 2.985500 2.536115 16 H 3.384072 4.134150 2.369298 2.275216 2.568547 11 12 13 14 15 11 C 0.000000 12 H 1.082789 0.000000 13 H 1.083326 1.818813 0.000000 14 C 1.381772 2.149088 2.146870 0.000000 15 H 2.146885 3.083633 2.486289 1.083330 0.000000 16 H 2.149057 2.493955 3.083637 1.082792 1.818828 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 0.380785 -1.409967 0.509756 2 1 0 0.064384 -1.040040 1.480042 3 1 0 0.268209 -2.480518 0.401159 4 6 0 1.260904 -0.704551 -0.284949 5 1 0 1.847790 -1.221436 -1.043749 6 6 0 1.259590 0.706523 -0.285162 7 1 0 1.845202 1.224247 -1.044374 8 6 0 0.378467 1.410599 0.509661 9 1 0 0.063316 1.040411 1.480264 10 1 0 0.263934 2.480913 0.400732 11 6 0 -1.455850 -0.692047 -0.254252 12 1 0 -1.982766 -1.248893 0.510415 13 1 0 -1.291478 -1.243864 -1.171898 14 6 0 -1.457154 0.689724 -0.253834 15 1 0 -1.293995 1.242424 -1.171171 16 1 0 -1.985041 1.245062 0.511264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991261 3.8661370 2.4555940 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 144.0468341378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Orb Comb React TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000122 -0.000024 0.002698 Ang= 0.31 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) = 0.112860207862 A.U. after 12 cycles NFock= 11 Conv=0.93D-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 0.000026571 0.000014319 -0.000005604 2 1 0.000018341 -0.000000747 0.000014337 3 1 -0.000004381 0.000002344 -0.000006918 4 6 -0.000016520 -0.000049374 0.000015057 5 1 -0.000002645 -0.000000856 -0.000002112 6 6 -0.000026261 0.000060551 0.000026774 7 1 0.000002909 0.000001507 0.000002584 8 6 0.000039873 -0.000018085 -0.000021039 9 1 0.000001247 0.000000705 0.000000623 10 1 -0.000002017 -0.000002346 -0.000000182 11 6 -0.000012510 0.000034726 -0.000008113 12 1 -0.000011980 -0.000000291 -0.000005344 13 1 -0.000005044 -0.000003444 0.000000500 14 6 0.000006479 -0.000040943 -0.000005599 15 1 -0.000009596 -0.000000096 -0.000000080 16 1 -0.000004465 0.000002030 -0.000004884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060551 RMS 0.000017968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045096 RMS 0.000007752 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07129 0.00189 0.00766 0.00899 0.00925 Eigenvalues --- 0.01333 0.01436 0.01606 0.01665 0.01877 Eigenvalues --- 0.02118 0.02412 0.02658 0.02906 0.03273 Eigenvalues --- 0.03532 0.04162 0.04284 0.04689 0.05466 Eigenvalues --- 0.05865 0.06236 0.06619 0.08071 0.09212 Eigenvalues --- 0.10753 0.10964 0.12168 0.21739 0.22595 Eigenvalues --- 0.25008 0.26066 0.26444 0.27067 0.27223 Eigenvalues --- 0.27306 0.27686 0.27894 0.40124 0.59836 Eigenvalues --- 0.61290 0.68130 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 0.56440 0.46829 -0.23301 -0.21019 0.19313 A6 D3 D42 D47 R8 1 0.17872 0.17164 -0.16407 0.16271 0.13090 RFO step: Lambda0=7.326157618D-09 Lambda=-4.39926602D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018347 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R3 2.60739 -0.00003 0.00000 0.00000 0.00000 2.60739 R4 3.99638 0.00001 0.00000 -0.00024 -0.00024 3.99614 R5 4.40756 0.00001 0.00000 0.00043 0.00043 4.40799 R6 4.29871 0.00001 0.00000 0.00062 0.00062 4.29933 R7 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R8 2.66654 0.00004 0.00000 0.00007 0.00007 2.66662 R9 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R10 2.60744 -0.00005 0.00000 -0.00005 -0.00005 2.60739 R11 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R12 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 R13 3.99626 0.00002 0.00000 0.00016 0.00016 3.99643 R14 4.40833 0.00000 0.00000 0.00003 0.00003 4.40836 R15 2.04618 0.00000 0.00000 0.00002 0.00002 2.04619 R16 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R17 2.61117 -0.00003 0.00000 -0.00001 -0.00001 2.61116 R18 2.04720 0.00000 0.00000 0.00000 0.00000 2.04719 R19 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 A1 1.97859 0.00000 0.00000 0.00003 0.00003 1.97862 A2 2.12529 0.00000 0.00000 -0.00006 -0.00006 2.12523 A3 2.11115 0.00000 0.00000 0.00000 0.00000 2.11115 A4 1.78164 0.00000 0.00000 -0.00030 -0.00030 1.78133 A5 1.74400 0.00000 0.00000 0.00005 0.00005 1.74405 A6 1.42025 0.00000 0.00000 -0.00024 -0.00024 1.42001 A7 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A8 2.10685 0.00000 0.00000 -0.00002 -0.00002 2.10683 A9 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06546 A10 2.06545 0.00000 0.00000 0.00001 0.00001 2.06546 A11 2.10689 0.00000 0.00000 -0.00006 -0.00006 2.10684 A12 2.09682 0.00000 0.00000 0.00004 0.00004 2.09686 A13 2.12519 0.00000 0.00000 0.00000 0.00000 2.12519 A14 2.11111 0.00000 0.00000 0.00004 0.00004 2.11114 A15 1.74405 0.00000 0.00000 -0.00001 -0.00001 1.74404 A16 1.97865 0.00000 0.00000 -0.00001 -0.00001 1.97864 A17 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A18 1.56371 0.00000 0.00000 0.00017 0.00017 1.56387 A19 1.57212 0.00000 0.00000 0.00000 0.00000 1.57213 A20 1.91791 0.00000 0.00000 -0.00002 -0.00002 1.91789 A21 2.04312 0.00000 0.00000 -0.00005 -0.00005 2.04307 A22 1.72095 0.00000 0.00000 0.00007 0.00007 1.72102 A23 1.99334 0.00000 0.00000 -0.00004 -0.00004 1.99329 A24 2.11017 0.00000 0.00000 -0.00003 -0.00003 2.11013 A25 2.10572 0.00000 0.00000 0.00001 0.00001 2.10573 A26 1.91790 0.00000 0.00000 0.00000 0.00000 1.91789 A27 1.57187 0.00000 0.00000 0.00011 0.00011 1.57198 A28 1.56404 0.00000 0.00000 -0.00012 -0.00012 1.56392 A29 1.72130 0.00000 0.00000 -0.00010 -0.00010 1.72120 A30 2.04272 0.00000 0.00000 0.00012 0.00012 2.04284 A31 1.28221 0.00000 0.00000 -0.00002 -0.00002 1.28219 A32 2.10573 0.00000 0.00000 0.00002 0.00002 2.10575 A33 2.11011 0.00000 0.00000 0.00003 0.00003 2.11014 A34 1.99335 0.00000 0.00000 -0.00004 -0.00004 1.99331 D1 -1.38485 0.00000 0.00000 0.00010 0.00010 -1.38476 D2 2.14200 0.00000 0.00000 0.00019 0.00019 2.14218 D3 2.73982 0.00000 0.00000 -0.00015 -0.00015 2.73966 D4 -0.58388 0.00000 0.00000 -0.00022 -0.00022 -0.58410 D5 0.01225 0.00000 0.00000 -0.00006 -0.00006 0.01219 D6 2.97174 0.00000 0.00000 -0.00013 -0.00013 2.97161 D7 -1.91902 0.00000 0.00000 0.00028 0.00028 -1.91874 D8 1.04047 0.00000 0.00000 0.00021 0.00021 1.04068 D9 1.04930 0.00000 0.00000 0.00023 0.00023 1.04953 D10 -0.94404 0.00000 0.00000 0.00027 0.00027 -0.94376 D11 -3.08834 0.00000 0.00000 0.00026 0.00026 -3.08808 D12 -3.05472 0.00000 0.00000 0.00014 0.00014 -3.05458 D13 1.23513 0.00000 0.00000 0.00018 0.00018 1.23531 D14 -0.90918 0.00000 0.00000 0.00017 0.00017 -0.90901 D15 2.15262 0.00000 0.00000 0.00021 0.00021 2.15283 D16 -2.96227 0.00000 0.00000 -0.00027 -0.00027 -2.96254 D17 0.00038 0.00000 0.00000 -0.00027 -0.00027 0.00011 D18 0.00042 0.00000 0.00000 -0.00033 -0.00033 0.00009 D19 2.96307 0.00000 0.00000 -0.00033 -0.00033 2.96274 D20 0.58409 0.00000 0.00000 0.00009 0.00009 0.58418 D21 -2.97176 0.00000 0.00000 0.00017 0.00017 -2.97159 D22 -1.04084 0.00001 0.00000 0.00018 0.00018 -1.04067 D23 -2.73965 0.00000 0.00000 0.00008 0.00008 -2.73957 D24 -0.01231 0.00000 0.00000 0.00016 0.00016 -0.01216 D25 1.91860 0.00000 0.00000 0.00017 0.00017 1.91877 D26 0.90837 0.00000 0.00000 0.00024 0.00024 0.90861 D27 -1.23584 0.00000 0.00000 0.00017 0.00017 -1.23567 D28 3.05399 0.00000 0.00000 0.00021 0.00021 3.05420 D29 3.08740 0.00000 0.00000 0.00027 0.00027 3.08767 D30 0.94318 0.00000 0.00000 0.00021 0.00021 0.94339 D31 -1.05017 0.00000 0.00000 0.00025 0.00025 -1.04992 D32 0.00051 0.00000 0.00000 -0.00026 -0.00026 0.00024 D33 -0.45637 0.00000 0.00000 -0.00021 -0.00021 -0.45657 D34 1.78870 0.00000 0.00000 -0.00012 -0.00012 1.78858 D35 -1.77995 0.00000 0.00000 -0.00013 -0.00013 -1.78007 D36 0.45728 0.00000 0.00000 -0.00026 -0.00026 0.45702 D37 0.00041 0.00000 0.00000 -0.00021 -0.00021 0.00020 D38 2.24547 0.00000 0.00000 -0.00012 -0.00012 2.24535 D39 -1.32318 0.00000 0.00000 -0.00012 -0.00012 -1.32330 D40 1.78058 0.00000 0.00000 -0.00008 -0.00008 1.78050 D41 1.32371 0.00000 0.00000 -0.00003 -0.00003 1.32369 D42 -2.71441 0.00000 0.00000 0.00006 0.00006 -2.71435 D43 0.00013 0.00000 0.00000 0.00006 0.00006 0.00019 D44 -1.78800 0.00000 0.00000 -0.00026 -0.00026 -1.78827 D45 -2.24488 0.00000 0.00000 -0.00021 -0.00021 -2.24508 D46 0.00019 0.00000 0.00000 -0.00012 -0.00012 0.00006 D47 2.71473 0.00000 0.00000 -0.00013 -0.00013 2.71460 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000614 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-1.833328D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1148 -DE/DX = 0.0 ! ! R5 R(2,11) 2.3324 -DE/DX = 0.0 ! ! R6 R(2,12) 2.2748 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R13 R(8,14) 2.1147 -DE/DX = 0.0 ! ! R14 R(9,14) 2.3328 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3648 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7699 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9602 -DE/DX = 0.0 ! ! A4 A(3,1,11) 102.0802 -DE/DX = 0.0 ! ! A5 A(4,1,11) 99.9236 -DE/DX = 0.0 ! ! A6 A(1,2,12) 81.3743 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1402 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7137 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3428 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3414 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7159 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1389 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7642 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9577 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9267 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3684 -DE/DX = 0.0 ! ! A17 A(10,8,14) 102.063 -DE/DX = 0.0 ! ! A18 A(1,11,12) 89.5939 -DE/DX = 0.0 ! ! A19 A(1,11,13) 90.0759 -DE/DX = 0.0 ! ! A20 A(1,11,14) 109.8882 -DE/DX = 0.0 ! ! A21 A(2,11,13) 117.0623 -DE/DX = 0.0 ! ! A22 A(2,11,14) 98.6033 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2097 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9037 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6486 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.8874 -DE/DX = 0.0 ! ! A27 A(8,14,15) 90.0614 -DE/DX = 0.0 ! ! A28 A(8,14,16) 89.6127 -DE/DX = 0.0 ! ! A29 A(9,14,11) 98.6234 -DE/DX = 0.0 ! ! A30 A(9,14,15) 117.039 -DE/DX = 0.0 ! ! A31 A(9,14,16) 73.4653 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6497 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9005 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2106 -DE/DX = 0.0 ! ! D1 D(3,1,2,12) -79.3463 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 122.7275 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 156.9799 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) -33.4541 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.7021 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 170.2681 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) -109.9515 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) 59.6145 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 60.1205 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -54.0893 -DE/DX = 0.0 ! ! D11 D(3,1,11,14) -176.949 -DE/DX = 0.0 ! ! D12 D(4,1,11,12) -175.0227 -DE/DX = 0.0 ! ! D13 D(4,1,11,13) 70.7675 -DE/DX = 0.0 ! ! D14 D(4,1,11,14) -52.0922 -DE/DX = 0.0 ! ! D15 D(1,2,11,12) 123.3362 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.7256 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0218 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0241 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.7715 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 33.4658 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -170.2692 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -59.6358 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -156.9706 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -0.7055 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 109.9279 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 52.0459 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -70.8085 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 174.9807 -DE/DX = 0.0 ! ! D29 D(10,8,14,11) 176.8949 -DE/DX = 0.0 ! ! D30 D(10,8,14,15) 54.0405 -DE/DX = 0.0 ! ! D31 D(10,8,14,16) -60.1703 -DE/DX = 0.0 ! ! D32 D(1,11,14,8) 0.029 -DE/DX = 0.0 ! ! D33 D(1,11,14,9) -26.1478 -DE/DX = 0.0 ! ! D34 D(1,11,14,15) 102.4847 -DE/DX = 0.0 ! ! D35 D(1,11,14,16) -101.9836 -DE/DX = 0.0 ! ! D36 D(2,11,14,8) 26.2002 -DE/DX = 0.0 ! ! D37 D(2,11,14,9) 0.0234 -DE/DX = 0.0 ! ! D38 D(2,11,14,15) 128.656 -DE/DX = 0.0 ! ! D39 D(2,11,14,16) -75.8124 -DE/DX = 0.0 ! ! D40 D(12,11,14,8) 102.02 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) 75.8432 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.5243 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0074 -DE/DX = 0.0 ! ! D44 D(13,11,14,8) -102.4451 -DE/DX = 0.0 ! ! D45 D(13,11,14,9) -128.6219 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0106 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5423 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458192 -1.389600 0.503340 2 1 0 0.132588 -1.037382 1.477164 3 1 0 0.398352 -2.464288 0.393735 4 6 0 1.294569 -0.639855 -0.297992 5 1 0 1.899604 -1.125609 -1.063078 6 6 0 1.222624 0.769383 -0.295509 7 1 0 1.774596 1.316875 -1.059029 8 6 0 0.314694 1.427309 0.508630 9 1 0 0.027388 1.040404 1.481353 10 1 0 0.145736 2.490702 0.402783 11 6 0 -1.419009 -0.763438 -0.242570 12 1 0 -1.910353 -1.347072 0.525795 13 1 0 -1.235649 -1.305007 -1.162721 14 6 0 -1.489472 0.616533 -0.239513 15 1 0 -1.362607 1.178033 -1.157242 16 1 0 -2.037451 1.143637 0.531409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085547 0.000000 3 H 1.081918 1.811218 0.000000 4 C 1.379774 2.158566 2.147148 0.000000 5 H 2.145000 3.095636 2.483570 1.089671 0.000000 6 C 2.425639 2.755893 3.407507 1.411075 2.153708 7 H 3.391006 3.830273 4.278055 2.153693 2.445684 8 C 2.820567 2.654416 3.894191 2.425687 3.391106 9 H 2.654623 2.080451 3.688277 2.755918 3.830266 10 H 3.894161 3.688067 4.961433 3.407534 4.278143 11 C 2.114792 2.332378 2.569158 2.716956 3.437673 12 H 2.369033 2.274779 2.568215 3.383830 4.133925 13 H 2.377396 2.985413 2.537015 2.755392 3.141962 14 C 2.893060 2.883313 3.668288 3.054965 3.898609 15 H 3.558874 3.752835 4.332783 3.332208 3.994704 16 H 3.556165 3.218752 4.355365 3.869250 4.815835 6 7 8 9 10 6 C 0.000000 7 H 1.089671 0.000000 8 C 1.379799 2.145009 0.000000 9 H 2.158536 3.095595 1.085555 0.000000 10 H 2.147147 2.483536 1.081922 1.811265 0.000000 11 C 3.054598 3.897874 2.892992 2.884063 3.668015 12 H 3.869039 4.815301 3.556447 3.219933 4.355587 13 H 3.331404 3.993318 3.558445 3.753310 4.332024 14 C 2.716977 3.437473 2.114732 2.332790 2.568844 15 H 2.755540 3.141809 2.377101 2.985500 2.536115 16 H 3.384072 4.134150 2.369298 2.275216 2.568547 11 12 13 14 15 11 C 0.000000 12 H 1.082789 0.000000 13 H 1.083326 1.818813 0.000000 14 C 1.381772 2.149088 2.146870 0.000000 15 H 2.146885 3.083633 2.486289 1.083330 0.000000 16 H 2.149057 2.493955 3.083637 1.082792 1.818828 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 0.380785 -1.409967 0.509756 2 1 0 0.064384 -1.040040 1.480042 3 1 0 0.268209 -2.480518 0.401159 4 6 0 1.260904 -0.704551 -0.284949 5 1 0 1.847790 -1.221436 -1.043749 6 6 0 1.259590 0.706523 -0.285162 7 1 0 1.845202 1.224247 -1.044374 8 6 0 0.378467 1.410599 0.509661 9 1 0 0.063316 1.040411 1.480264 10 1 0 0.263934 2.480913 0.400732 11 6 0 -1.455850 -0.692047 -0.254252 12 1 0 -1.982766 -1.248893 0.510415 13 1 0 -1.291478 -1.243864 -1.171898 14 6 0 -1.457154 0.689724 -0.253834 15 1 0 -1.293995 1.242424 -1.171171 16 1 0 -1.985041 1.245062 0.511264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991261 3.8661370 2.4555940 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.34937 -0.08934 -0.47056 0.36870 0.04133 2 1PX 0.04138 -0.11782 -0.05602 -0.05842 0.16479 3 1PY 0.09850 -0.03991 0.01108 -0.08498 0.02319 4 1PZ -0.05784 0.03549 0.05754 0.12102 -0.05069 5 2 H 1S 0.16156 -0.00771 -0.17524 0.23630 -0.03403 6 3 H 1S 0.12145 -0.01631 -0.22679 0.21653 -0.00733 7 4 C 1S 0.42078 -0.30409 -0.28779 -0.26958 0.18323 8 1PX -0.08925 -0.01578 0.08294 -0.14973 0.01616 9 1PY 0.06844 -0.06944 0.20473 -0.20407 -0.12115 10 1PZ 0.05897 -0.01160 -0.06470 0.17738 0.00871 11 5 H 1S 0.13872 -0.12366 -0.13517 -0.18303 0.11915 12 6 C 1S 0.42076 -0.30401 0.28787 -0.26960 -0.18319 13 1PX -0.08910 -0.01593 -0.08328 -0.15006 -0.01590 14 1PY -0.06860 0.06946 0.20459 0.20383 -0.12117 15 1PZ 0.05901 -0.01161 0.06469 0.17735 -0.00870 16 7 H 1S 0.13872 -0.12362 0.13520 -0.18304 -0.11910 17 8 C 1S 0.34934 -0.08925 0.47061 0.36868 -0.04135 18 1PX 0.04154 -0.11786 0.05602 -0.05853 -0.16480 19 1PY -0.09842 0.03973 0.01116 0.08489 0.02295 20 1PZ -0.05784 0.03547 -0.05757 0.12101 0.05071 21 9 H 1S 0.16153 -0.00772 0.17526 0.23628 0.03397 22 10 H 1S 0.12144 -0.01626 0.22682 0.21651 0.00735 23 11 C 1S 0.27705 0.50616 -0.11940 -0.12808 -0.40898 24 1PX 0.04587 -0.04497 -0.03288 0.05745 0.03666 25 1PY 0.06289 0.14398 0.08513 -0.08311 0.27847 26 1PZ 0.01259 -0.00504 -0.01093 0.06220 0.00326 27 12 H 1S 0.11322 0.21067 -0.07937 -0.01905 -0.28970 28 13 H 1S 0.11893 0.19661 -0.08208 -0.05946 -0.27193 29 14 C 1S 0.27703 0.50618 0.11932 -0.12803 0.40901 30 1PX 0.04599 -0.04469 0.03276 0.05731 -0.03720 31 1PY -0.06282 -0.14404 0.08521 0.08321 0.27839 32 1PZ 0.01254 -0.00513 0.01093 0.06221 -0.00310 33 15 H 1S 0.11892 0.19663 0.08208 -0.05940 0.27196 34 16 H 1S 0.11321 0.21069 0.07930 -0.01904 0.28970 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58827 -0.53048 -0.51234 1 1 C 1S 0.23979 -0.06013 -0.00929 -0.00421 0.02874 2 1PX -0.14987 -0.01588 -0.08310 -0.24100 -0.00979 3 1PY -0.11927 0.34623 -0.09883 -0.04833 -0.04934 4 1PZ 0.25300 0.15529 0.15874 0.30673 0.14787 5 2 H 1S 0.24392 0.14805 0.10457 0.23685 0.10521 6 3 H 1S 0.18742 -0.26313 0.05773 0.03527 0.03412 7 4 C 1S -0.28058 -0.00135 0.02507 -0.01990 -0.01980 8 1PX -0.07064 -0.13053 0.20768 0.18619 0.14049 9 1PY 0.16661 0.29715 0.03814 0.28626 -0.05512 10 1PZ 0.11732 0.23154 -0.13238 -0.16014 -0.07091 11 5 H 1S -0.25959 -0.24389 0.13839 0.04720 0.10232 12 6 C 1S 0.28061 -0.00138 0.02503 -0.01990 -0.01975 13 1PX 0.07028 -0.12996 0.20767 0.18670 0.14013 14 1PY 0.16665 -0.29734 -0.03783 -0.28597 0.05533 15 1PZ -0.11746 0.23168 -0.13230 -0.16012 -0.07068 16 7 H 1S 0.25962 -0.24393 0.13828 0.04721 0.10210 17 8 C 1S -0.23982 -0.06009 -0.00917 -0.00425 0.02882 18 1PX 0.14994 -0.01522 -0.08315 -0.24096 -0.00971 19 1PY -0.11908 -0.34621 0.09869 0.04801 0.04874 20 1PZ -0.25302 0.15542 0.15885 0.30677 0.14796 21 9 H 1S -0.24392 0.14809 0.10466 0.23681 0.10542 22 10 H 1S -0.18743 -0.26313 0.05774 0.03526 0.03368 23 11 C 1S -0.14384 -0.01039 -0.00304 -0.02077 0.02206 24 1PX 0.03172 0.00552 -0.20017 0.11008 0.11513 25 1PY 0.09371 0.09565 -0.04499 -0.19068 0.56150 26 1PZ 0.04983 0.13633 0.42614 -0.22203 -0.02980 27 12 H 1S -0.07763 0.02117 0.28216 -0.07454 -0.25524 28 13 H 1S -0.12482 -0.11914 -0.24208 0.19873 -0.17002 29 14 C 1S 0.14380 -0.01034 -0.00306 -0.02075 0.02207 30 1PX -0.03194 0.00567 -0.20021 0.10970 0.11620 31 1PY 0.09364 -0.09569 0.04434 0.19104 -0.56127 32 1PZ -0.04961 0.13632 0.42618 -0.22196 -0.03009 33 15 H 1S 0.12470 -0.11916 -0.24208 0.19876 -0.17007 34 16 H 1S 0.07769 0.02125 0.28215 -0.07456 -0.25519 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44024 -0.42925 1 1 C 1S 0.05076 -0.00712 0.05268 0.00577 0.01050 2 1PX 0.08679 0.31245 0.11490 0.07457 0.10611 3 1PY 0.48478 0.04689 -0.01113 -0.32984 -0.05671 4 1PZ 0.11755 0.22738 -0.29384 -0.03746 -0.23675 5 2 H 1S 0.18674 0.09195 -0.20006 -0.15863 -0.18447 6 3 H 1S -0.34731 -0.08520 0.05346 0.26972 0.06245 7 4 C 1S 0.06364 0.02331 -0.06552 0.04693 -0.02032 8 1PX -0.14287 0.28552 -0.25035 0.04173 -0.14731 9 1PY 0.00397 -0.18443 0.02453 0.38721 -0.00564 10 1PZ 0.20109 0.27580 0.20739 0.19843 0.13744 11 5 H 1S -0.12687 0.05519 -0.27236 -0.22265 -0.16188 12 6 C 1S -0.06370 0.02287 0.06562 0.04697 0.02028 13 1PX 0.14272 0.28384 0.25196 0.04278 0.14711 14 1PY 0.00413 0.18491 0.02629 -0.38706 -0.00512 15 1PZ -0.20153 0.27673 -0.20594 0.19829 -0.13776 16 7 H 1S 0.12700 0.05364 0.27283 -0.22236 0.16205 17 8 C 1S -0.05073 -0.00692 -0.05270 0.00571 -0.01051 18 1PX -0.08802 0.31327 -0.11280 0.07381 -0.10604 19 1PY 0.48464 -0.04575 -0.01164 0.32999 -0.05716 20 1PZ -0.11765 0.22529 0.29541 -0.03727 0.23683 21 9 H 1S -0.18666 0.09052 0.20076 -0.15839 0.18463 22 10 H 1S 0.34739 -0.08457 -0.05409 0.26970 -0.06272 23 11 C 1S 0.02232 0.01007 0.00114 0.00360 0.00035 24 1PX -0.00005 -0.30357 0.11825 -0.16851 -0.15853 25 1PY -0.00315 -0.03446 -0.00176 0.10844 -0.00123 26 1PZ 0.04563 -0.18867 -0.27049 -0.04911 0.37572 27 12 H 1S 0.03481 0.02569 -0.20540 -0.00874 0.28235 28 13 H 1S -0.02470 0.09104 0.20015 -0.03139 -0.27939 29 14 C 1S -0.02234 0.01005 -0.00107 0.00357 -0.00035 30 1PX 0.00047 -0.30292 -0.12009 -0.16822 0.15852 31 1PY -0.00387 0.03402 -0.00193 -0.10875 -0.00072 32 1PZ -0.04536 -0.19043 0.26932 -0.04935 -0.37571 33 15 H 1S 0.02432 0.09238 -0.19956 -0.03125 0.27936 34 16 H 1S -0.03512 0.02433 0.20556 -0.00890 -0.28237 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S -0.05767 -0.04425 -0.08128 0.01819 -0.04921 2 1PX 0.46819 0.03369 0.47984 0.03044 0.34799 3 1PY -0.15964 -0.03770 -0.14415 0.00641 -0.09778 4 1PZ 0.26452 -0.04348 0.28387 0.02167 0.18004 5 2 H 1S -0.00695 -0.09707 0.01196 0.07276 0.01729 6 3 H 1S 0.04133 0.00861 0.00711 0.00183 -0.02125 7 4 C 1S -0.00045 0.00635 -0.00424 -0.01676 -0.05366 8 1PX 0.20780 0.34092 -0.22878 -0.34362 -0.30363 9 1PY -0.03511 -0.02132 0.04708 0.00893 0.00258 10 1PZ 0.25521 0.29582 -0.20901 -0.29265 -0.29865 11 5 H 1S -0.05371 -0.00652 -0.03352 0.01093 0.00098 12 6 C 1S 0.00050 0.00638 -0.00426 0.01676 0.05365 13 1PX -0.20541 0.34253 -0.22903 0.34352 0.30377 14 1PY -0.03542 0.02230 -0.04758 0.00962 0.00323 15 1PZ -0.25308 0.29742 -0.20912 0.29234 0.29851 16 7 H 1S 0.05371 -0.00679 -0.03355 -0.01102 -0.00104 17 8 C 1S 0.05736 -0.04469 -0.08127 -0.01823 0.04928 18 1PX -0.46776 0.03680 0.47974 -0.03003 -0.34790 19 1PY -0.16029 0.03884 0.14509 0.00644 -0.09852 20 1PZ -0.26452 -0.04155 0.28359 -0.02143 -0.17990 21 9 H 1S 0.00626 -0.09705 0.01205 -0.07274 -0.01732 22 10 H 1S -0.04126 0.00886 0.00710 -0.00187 0.02126 23 11 C 1S 0.02584 0.07501 0.04537 -0.07006 0.05845 24 1PX -0.21623 0.47819 0.21432 -0.48719 0.34848 25 1PY -0.02326 -0.09949 -0.04199 0.06984 -0.05599 26 1PZ -0.10829 0.18622 0.09094 -0.19700 0.14647 27 12 H 1S 0.05223 0.00994 0.04855 0.04306 0.00080 28 13 H 1S 0.07573 0.02321 0.04271 0.03127 -0.00192 29 14 C 1S -0.02533 0.07519 0.04531 0.07010 -0.05846 30 1PX 0.21960 0.47653 0.21383 0.48724 -0.34844 31 1PY -0.02218 0.10044 0.04229 0.07067 -0.05656 32 1PZ 0.10960 0.18540 0.09072 0.19704 -0.14644 33 15 H 1S -0.07560 0.02379 0.04278 -0.03126 0.00193 34 16 H 1S -0.05210 0.01024 0.04854 -0.04301 -0.00082 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.03959 -0.14403 -0.02917 -0.01884 0.14530 2 1PX 0.12978 -0.22021 -0.00103 -0.00918 0.10874 3 1PY 0.22607 -0.08944 0.00204 -0.04004 0.40407 4 1PZ -0.02702 0.31178 -0.00551 -0.01830 0.08006 5 2 H 1S -0.07524 -0.20580 0.01949 0.03874 -0.28623 6 3 H 1S 0.24692 0.04554 0.02666 -0.02817 0.29824 7 4 C 1S 0.14337 0.07208 -0.00628 0.02415 -0.24181 8 1PX 0.05663 -0.29671 0.00668 -0.00118 0.07200 9 1PY 0.56926 -0.06255 -0.03697 -0.01741 0.15073 10 1PZ -0.04744 0.29509 0.00632 0.00463 -0.06958 11 5 H 1S 0.11081 0.31076 -0.01450 -0.02086 0.16612 12 6 C 1S -0.14337 0.07224 0.00615 0.02414 -0.24216 13 1PX -0.05770 -0.29670 -0.00656 -0.00119 0.07255 14 1PY 0.56918 0.06202 -0.03707 0.01712 -0.15068 15 1PZ 0.04729 0.29528 -0.00637 0.00455 -0.06978 16 7 H 1S -0.11078 0.31072 0.01455 -0.02076 0.16613 17 8 C 1S -0.03957 -0.14406 0.02928 -0.01858 0.14552 18 1PX -0.13022 -0.22032 0.00111 -0.00922 0.10981 19 1PY 0.22584 0.08915 0.00181 0.04006 -0.40389 20 1PZ 0.02705 0.31193 0.00556 -0.01836 0.07978 21 9 H 1S 0.07518 -0.20587 -0.01967 0.03866 -0.28599 22 10 H 1S -0.24692 0.04558 -0.02651 -0.02840 0.29809 23 11 C 1S 0.01090 0.00311 0.20526 -0.02431 0.01627 24 1PX 0.00019 0.01144 0.06695 0.17243 0.00054 25 1PY 0.02359 -0.00180 0.62747 0.02367 -0.01617 26 1PZ 0.00048 -0.00454 0.02752 -0.39918 -0.04780 27 12 H 1S 0.00906 0.00540 0.16409 0.41299 0.02802 28 13 H 1S 0.00326 -0.00747 0.16786 -0.36512 -0.06347 29 14 C 1S -0.01088 0.00309 -0.20506 -0.02559 0.01621 30 1PX -0.00024 0.01141 -0.06929 0.17190 0.00050 31 1PY 0.02360 0.00192 0.62752 -0.01897 0.01628 32 1PZ -0.00049 -0.00453 -0.02450 -0.39942 -0.04777 33 15 H 1S -0.00330 -0.00749 -0.16547 -0.36627 -0.06345 34 16 H 1S -0.00907 0.00535 -0.16684 0.41185 0.02802 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.21350 0.16673 0.39961 0.00832 -0.18669 2 1PX -0.23217 -0.01958 -0.04582 0.01076 0.05050 3 1PY -0.03912 0.11580 -0.14266 -0.01533 0.36987 4 1PZ 0.34128 0.15113 0.14482 0.01120 0.00773 5 2 H 1S -0.20124 -0.31405 -0.32119 0.00304 0.02471 6 3 H 1S 0.14839 0.00145 -0.38439 -0.00012 0.43436 7 4 C 1S 0.35245 -0.34022 -0.00635 0.07380 -0.15140 8 1PX -0.24869 -0.13168 0.05825 0.04262 0.07892 9 1PY -0.03144 -0.05543 0.03312 -0.00479 -0.28447 10 1PZ 0.17397 0.15570 -0.08043 -0.07044 -0.10156 11 5 H 1S -0.04833 0.39980 -0.05169 -0.11435 -0.11030 12 6 C 1S -0.35218 0.34017 -0.00611 -0.07377 0.15149 13 1PX 0.24855 0.13170 0.05831 -0.04259 -0.07835 14 1PY -0.03086 -0.05526 -0.03319 -0.00484 -0.28450 15 1PZ -0.17385 -0.15567 -0.08056 0.07045 0.10165 16 7 H 1S 0.04825 -0.39972 -0.05188 0.11433 0.11018 17 8 C 1S 0.21331 -0.16689 0.39966 -0.00822 0.18650 18 1PX 0.23190 0.01932 -0.04599 -0.01077 -0.05117 19 1PY -0.03835 0.11578 0.14279 -0.01527 0.36966 20 1PZ -0.34139 -0.15134 0.14479 -0.01114 -0.00782 21 9 H 1S 0.20148 0.31428 -0.32114 -0.00312 -0.02462 22 10 H 1S -0.14872 -0.00136 -0.38455 -0.00002 -0.43412 23 11 C 1S -0.00714 0.08908 0.09915 0.47080 -0.02688 24 1PX 0.01918 -0.03853 -0.02242 -0.13193 -0.00491 25 1PY -0.00765 0.02377 -0.06795 0.03089 -0.04030 26 1PZ 0.00282 0.01455 -0.01953 0.06227 0.02908 27 12 H 1S 0.00305 -0.07172 -0.07822 -0.40768 -0.02315 28 13 H 1S 0.00446 -0.03600 -0.10346 -0.25311 0.01888 29 14 C 1S 0.00713 -0.08906 0.09929 -0.47075 0.02690 30 1PX -0.01921 0.03848 -0.02254 0.13189 0.00496 31 1PY -0.00769 0.02387 0.06790 0.03122 -0.04024 32 1PZ -0.00268 -0.01452 -0.01962 -0.06234 -0.02908 33 15 H 1S -0.00432 0.03599 -0.10364 0.25301 -0.01887 34 16 H 1S -0.00318 0.07170 -0.07822 0.40770 0.02309 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24461 0.24927 1 1 C 1S 0.09239 0.00184 0.10159 -0.31173 2 1PX 0.12686 0.00435 -0.04628 0.02370 3 1PY -0.14310 0.02437 0.01116 -0.08965 4 1PZ -0.22864 0.01072 0.05687 -0.17363 5 2 H 1S 0.17200 -0.01672 -0.12824 0.38449 6 3 H 1S -0.19913 0.02388 -0.06167 0.10422 7 4 C 1S -0.29818 -0.01256 0.01765 -0.06278 8 1PX -0.06831 0.01055 0.03843 -0.19809 9 1PY 0.24337 -0.02373 -0.01485 0.05194 10 1PZ 0.12808 -0.01415 -0.02848 0.26123 11 5 H 1S 0.39630 -0.01119 -0.05122 0.28378 12 6 C 1S -0.29820 0.01272 0.01762 0.06275 13 1PX -0.06787 -0.01005 0.03866 0.19787 14 1PY -0.24352 -0.02362 0.01519 0.05220 15 1PZ 0.12831 0.01382 -0.02888 -0.26126 16 7 H 1S 0.39645 0.01064 -0.05161 -0.28370 17 8 C 1S 0.09245 -0.00054 0.10183 0.31160 18 1PX 0.12646 -0.00493 -0.04620 -0.02337 19 1PY 0.14337 0.02431 -0.01150 -0.08962 20 1PZ -0.22873 -0.01010 0.05712 0.17358 21 9 H 1S 0.17196 0.01520 -0.12865 -0.38430 22 10 H 1S -0.19926 -0.02477 -0.06153 -0.10416 23 11 C 1S -0.04519 0.10547 -0.35976 0.06491 24 1PX 0.00374 0.16434 0.05101 0.01036 25 1PY 0.03329 0.00714 0.27294 -0.01629 26 1PZ 0.00753 -0.45089 0.05019 0.00109 27 12 H 1S 0.04090 0.27302 0.32979 -0.05609 28 13 H 1S 0.04578 -0.42414 0.37666 -0.05684 29 14 C 1S -0.04515 -0.10961 -0.35861 -0.06468 30 1PX 0.00383 -0.16370 0.05344 -0.01037 31 1PY -0.03327 0.00340 -0.27289 -0.01612 32 1PZ 0.00741 0.45144 0.04479 -0.00114 33 15 H 1S 0.04566 0.42844 0.37178 0.05659 34 16 H 1S 0.04094 -0.26920 0.33298 0.05585 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03115 0.98522 3 1PY -0.03052 -0.00304 1.08814 4 1PZ 0.03544 -0.02443 0.04791 1.07115 5 2 H 1S 0.55216 -0.24738 0.30644 0.70754 0.85079 6 3 H 1S 0.55288 -0.07197 -0.80682 -0.10546 -0.00634 7 4 C 1S 0.29854 0.33382 0.25638 -0.27032 0.00167 8 1PX -0.36391 0.19677 -0.34378 0.51658 0.02991 9 1PY -0.23915 -0.30629 -0.06710 0.18120 0.00610 10 1PZ 0.25174 0.62765 0.12830 0.07716 0.00067 11 5 H 1S -0.01270 -0.01419 -0.00703 0.02011 0.07759 12 6 C 1S -0.00276 -0.00239 -0.01312 -0.00890 -0.01653 13 1PX -0.00709 0.00221 -0.01879 -0.01476 -0.03883 14 1PY 0.00747 0.02563 0.01553 -0.00071 0.01704 15 1PZ -0.01580 -0.02080 -0.00117 -0.01490 -0.03439 16 7 H 1S 0.03982 0.05911 0.02673 -0.01998 0.00759 17 8 C 1S -0.03375 0.04139 -0.02941 0.01852 0.00453 18 1PX 0.04137 -0.22930 0.07198 -0.12805 -0.00084 19 1PY 0.02949 -0.07244 0.02694 -0.04473 -0.01641 20 1PZ 0.01850 -0.12792 0.04442 -0.11513 0.00243 21 9 H 1S 0.00452 -0.00087 0.01640 0.00241 0.04883 22 10 H 1S 0.01343 -0.01323 0.00994 -0.00218 0.00060 23 11 C 1S 0.01370 -0.10896 0.04811 -0.06672 0.00532 24 1PX 0.13450 -0.39985 0.14864 -0.22214 0.02228 25 1PY -0.01930 0.08543 -0.01711 0.04975 0.00137 26 1PZ 0.04802 -0.17381 0.05779 -0.09435 0.01239 27 12 H 1S -0.00044 -0.02492 0.00036 -0.01255 0.00611 28 13 H 1S 0.00667 -0.01389 0.00271 -0.01079 0.00104 29 14 C 1S -0.00427 -0.00868 -0.00409 -0.01256 -0.00850 30 1PX -0.03245 0.00870 -0.00740 -0.01817 -0.05383 31 1PY -0.00094 -0.02250 0.01014 -0.01458 -0.00738 32 1PZ -0.01399 0.00306 -0.00282 -0.00979 -0.01923 33 15 H 1S 0.00882 -0.03343 0.01338 -0.01844 0.00253 34 16 H 1S 0.00896 -0.03438 0.01413 -0.02080 0.00585 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S -0.01343 1.10056 8 1PX 0.01603 0.05281 1.00959 9 1PY 0.00253 -0.02895 -0.02692 0.99304 10 1PZ -0.00266 -0.03460 -0.00527 0.02304 1.05068 11 5 H 1S -0.01991 0.56720 0.42602 -0.37977 -0.56395 12 6 C 1S 0.04892 0.28491 0.01611 0.48760 0.03081 13 1PX 0.00315 0.01702 0.36973 0.01456 0.24248 14 1PY -0.06704 -0.48755 -0.01259 -0.64803 -0.01615 15 1PZ 0.00973 0.03095 0.24233 0.01690 0.31148 16 7 H 1S -0.01274 -0.01954 -0.00764 -0.01995 -0.01001 17 8 C 1S 0.01342 -0.00276 -0.00708 -0.00749 -0.01581 18 1PX -0.01322 -0.00243 0.00222 -0.02566 -0.02077 19 1PY -0.00997 0.01311 0.01873 0.01552 0.00112 20 1PZ -0.00218 -0.00891 -0.01477 0.00068 -0.01487 21 9 H 1S 0.00059 -0.01652 -0.03878 -0.01712 -0.03439 22 10 H 1S 0.00219 0.04892 0.00301 0.06705 0.00970 23 11 C 1S -0.00498 -0.00181 0.02101 -0.00426 0.02368 24 1PX -0.00257 -0.00221 -0.00768 -0.00049 -0.01320 25 1PY -0.00105 0.00068 -0.02389 0.00596 -0.02098 26 1PZ -0.00026 0.00572 0.00272 -0.00784 0.00325 27 12 H 1S 0.00681 0.00801 0.03162 -0.00791 0.03354 28 13 H 1S 0.00618 0.00072 0.02821 -0.00425 0.02077 29 14 C 1S 0.00903 -0.00624 0.03931 -0.00574 0.02948 30 1PX -0.00540 -0.01331 0.21610 -0.02295 0.17255 31 1PY -0.01367 -0.00013 0.02948 -0.00576 0.02476 32 1PZ -0.00214 -0.00548 0.08624 -0.01099 0.06740 33 15 H 1S -0.00233 0.00161 -0.00246 -0.00099 -0.00103 34 16 H 1S -0.00197 0.00203 -0.00865 0.00211 -0.00719 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10056 13 1PX -0.00766 0.05275 1.00953 14 1PY 0.01994 0.02903 0.02695 0.99313 15 1PZ -0.00999 -0.03462 -0.00520 -0.02304 1.05071 16 7 H 1S -0.01510 0.56720 0.42511 0.38038 -0.56421 17 8 C 1S 0.03983 0.29852 -0.36429 0.23855 0.25175 18 1PX 0.05910 0.33419 0.19600 0.30691 0.62772 19 1PY -0.02665 -0.25586 0.34441 -0.06601 -0.12722 20 1PZ -0.02004 -0.27037 0.51674 -0.18033 0.07678 21 9 H 1S 0.00759 0.00167 0.02994 -0.00604 0.00068 22 10 H 1S -0.01274 -0.01343 0.01605 -0.00250 -0.00266 23 11 C 1S 0.00420 -0.00625 0.03931 0.00582 0.02946 24 1PX 0.02528 -0.01329 0.21619 0.02342 0.17254 25 1PY -0.00140 0.00011 -0.02913 -0.00579 -0.02447 26 1PZ 0.00859 -0.00548 0.08628 0.01118 0.06740 27 12 H 1S 0.00015 0.00204 -0.00864 -0.00213 -0.00718 28 13 H 1S 0.00670 0.00161 -0.00248 0.00098 -0.00104 29 14 C 1S 0.00346 -0.00181 0.02102 0.00431 0.02367 30 1PX 0.00329 -0.00221 -0.00769 0.00047 -0.01323 31 1PY 0.00007 -0.00068 0.02388 0.00601 0.02095 32 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H 1S 0.00264 0.07691 -0.02616 0.55446 0.14394 34 16 H 1S -0.01897 -0.02605 0.07692 0.55474 -0.38412 31 32 33 34 31 1PY 1.02274 32 1PZ -0.00821 1.11573 33 15 H 1S 0.39687 -0.69499 0.85613 34 16 H 1S 0.39805 0.59536 -0.01060 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98522 3 1PY 0.00000 0.00000 1.08814 4 1PZ 0.00000 0.00000 0.00000 1.07115 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85079 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 3 H 1S 0.86534 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00959 9 1PY 0.00000 0.00000 0.00000 0.99304 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05068 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 5 H 1S 0.86250 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00953 14 1PY 0.00000 0.00000 0.00000 0.99313 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05071 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 7 H 1S 0.86249 17 8 C 1S 0.00000 1.12398 18 1PX 0.00000 0.00000 0.98516 19 1PY 0.00000 0.00000 0.00000 1.08812 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 9 H 1S 0.85080 22 10 H 1S 0.00000 0.86534 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02283 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 1PZ 1.11571 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02287 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 1PY 1.02274 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98522 3 1PY 1.08814 4 1PZ 1.07115 5 2 H 1S 0.85079 6 3 H 1S 0.86534 7 4 C 1S 1.10056 8 1PX 1.00959 9 1PY 0.99304 10 1PZ 1.05068 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00953 14 1PY 0.99313 15 1PZ 1.05071 16 7 H 1S 0.86249 17 8 C 1S 1.12398 18 1PX 0.98516 19 1PY 1.08812 20 1PZ 1.07116 21 9 H 1S 0.85080 22 10 H 1S 0.86534 23 11 C 1S 1.11902 24 1PX 1.02283 25 1PY 1.02277 26 1PZ 1.11571 27 12 H 1S 0.86255 28 13 H 1S 0.85614 29 14 C 1S 1.11901 30 1PX 1.02287 31 1PY 1.02274 32 1PZ 1.11573 33 15 H 1S 0.85613 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268482 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850785 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865336 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153871 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862498 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153930 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 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 0.862494 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268426 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850799 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865340 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280317 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856138 0.000000 0.000000 0.000000 14 C 0.000000 4.280356 0.000000 0.000000 15 H 0.000000 0.000000 0.856133 0.000000 16 H 0.000000 0.000000 0.000000 0.862549 Mulliken charges: 1 1 C -0.268482 2 H 0.149215 3 H 0.134664 4 C -0.153871 5 H 0.137502 6 C -0.153930 7 H 0.137506 8 C -0.268426 9 H 0.149201 10 H 0.134660 11 C -0.280317 12 H 0.137454 13 H 0.143862 14 C -0.280356 15 H 0.143867 16 H 0.137451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015397 4 C -0.016369 6 C -0.016424 8 C 0.015435 11 C 0.000999 14 C 0.000962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5314 Y= -0.0004 Z= 0.1479 Tot= 0.5516 N-N= 1.440468341378D+02 E-N=-2.461435987849D+02 KE=-2.102705128907D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057662 -1.075207 2 O -0.952668 -0.971431 3 O -0.926215 -0.941258 4 O -0.805969 -0.818327 5 O -0.751846 -0.777569 6 O -0.656493 -0.680200 7 O -0.619265 -0.613090 8 O -0.588268 -0.586498 9 O -0.530481 -0.499584 10 O -0.512340 -0.489800 11 O -0.501747 -0.505152 12 O -0.462272 -0.453805 13 O -0.461054 -0.480597 14 O -0.440236 -0.447722 15 O -0.429252 -0.457702 16 O -0.327546 -0.360854 17 O -0.325336 -0.354730 18 V 0.017310 -0.260074 19 V 0.030669 -0.254559 20 V 0.098257 -0.218326 21 V 0.184949 -0.168037 22 V 0.193652 -0.188129 23 V 0.209693 -0.151708 24 V 0.210102 -0.237058 25 V 0.216289 -0.211610 26 V 0.218223 -0.178905 27 V 0.224917 -0.243694 28 V 0.229010 -0.244547 29 V 0.234952 -0.245866 30 V 0.238251 -0.189008 31 V 0.239726 -0.207084 32 V 0.244458 -0.201742 33 V 0.244614 -0.228605 34 V 0.249275 -0.209645 Total kinetic energy from orbitals=-2.102705128907D+01 1|1| IMPERIAL COLLEGE-CHWS-136|FTS|RPM6|ZDO|C6H10|BT1215|03-Mar-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integra l=grid=ultrafine pop=full||Title Card Required||0,1|C,0.4581923044,-1. 3896003777,0.5033395003|H,0.1325881581,-1.0373815791,1.4771644894|H,0. 3983520282,-2.4642876982,0.393734722|C,1.29456866,-0.6398545958,-0.297 9915884|H,1.8996041955,-1.1256091798,-1.0630780924|C,1.222624064,0.769 3826484,-0.2955091097|H,1.774595794,1.3168747052,-1.0590287688|C,0.314 6937452,1.4273091765,0.5086300069|H,0.0273878158,1.0404039482,1.481352 5009|H,0.145736011,2.4907019735,0.4027831616|C,-1.4190089546,-0.763438 2795,-0.2425702729|H,-1.9103529095,-1.3470718718,0.5257954345|H,-1.235 6492837,-1.3050068366,-1.1627208047|C,-1.4894717339,0.6165325511,-0.23 95128481|H,-1.3626073817,1.1780328118,-1.1572419514|H,-2.0374505127,1. 1436366038,0.531408621||Version=EM64W-G09RevD.01|State=1-A|HF=0.112860 2|RMSD=9.260e-009|RMSF=1.797e-005|Dipole=-0.2082588,-0.0107114,0.06007 17|PG=C01 [X(C6H10)]||@ THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 0 hours 3 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 03 23:31:13 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Orb Comb React TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4581923044,-1.3896003777,0.5033395003 H,0,0.1325881581,-1.0373815791,1.4771644894 H,0,0.3983520282,-2.4642876982,0.393734722 C,0,1.29456866,-0.6398545958,-0.2979915884 H,0,1.8996041955,-1.1256091798,-1.0630780924 C,0,1.222624064,0.7693826484,-0.2955091097 H,0,1.774595794,1.3168747052,-1.0590287688 C,0,0.3146937452,1.4273091765,0.5086300069 H,0,0.0273878158,1.0404039482,1.4813525009 H,0,0.145736011,2.4907019735,0.4027831616 C,0,-1.4190089546,-0.7634382795,-0.2425702729 H,0,-1.9103529095,-1.3470718718,0.5257954345 H,0,-1.2356492837,-1.3050068366,-1.1627208047 C,0,-1.4894717339,0.6165325511,-0.2395128481 H,0,-1.3626073817,1.1780328118,-1.1572419514 H,0,-2.0374505127,1.1436366038,0.531408621 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1148 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.3324 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.2748 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.1147 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.3328 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3648 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7699 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.9602 calculate D2E/DX2 analytically ! ! A4 A(3,1,11) 102.0802 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 99.9236 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 81.3743 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1402 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7137 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3428 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3414 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.7159 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1389 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7642 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9577 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.9267 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3684 calculate D2E/DX2 analytically ! ! A17 A(10,8,14) 102.063 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 89.5939 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 90.0759 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.8882 calculate D2E/DX2 analytically ! ! A21 A(2,11,13) 117.0623 calculate D2E/DX2 analytically ! ! A22 A(2,11,14) 98.6033 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2097 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.9037 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.6486 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 109.8874 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 90.0614 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 89.6127 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 98.6234 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 117.039 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 73.4653 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.6497 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.9005 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2106 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,12) -79.3463 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 122.7275 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 156.9799 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) -33.4541 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.7021 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 170.2681 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) -109.9515 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) 59.6145 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) 60.1205 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) -54.0893 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,14) -176.949 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,12) -175.0227 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,13) 70.7675 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,14) -52.0922 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,12) 123.3362 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -169.7256 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0218 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0241 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 169.7715 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 33.4658 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -170.2692 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) -59.6358 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -156.9706 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -0.7055 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 109.9279 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 52.0459 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -70.8085 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 174.9807 calculate D2E/DX2 analytically ! ! D29 D(10,8,14,11) 176.8949 calculate D2E/DX2 analytically ! ! D30 D(10,8,14,15) 54.0405 calculate D2E/DX2 analytically ! ! D31 D(10,8,14,16) -60.1703 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,8) 0.029 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,9) -26.1478 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,15) 102.4847 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,16) -101.9836 calculate D2E/DX2 analytically ! ! D36 D(2,11,14,8) 26.2002 calculate D2E/DX2 analytically ! ! D37 D(2,11,14,9) 0.0234 calculate D2E/DX2 analytically ! ! D38 D(2,11,14,15) 128.656 calculate D2E/DX2 analytically ! ! D39 D(2,11,14,16) -75.8124 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,8) 102.02 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) 75.8432 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -155.5243 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.0074 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,8) -102.4451 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,9) -128.6219 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.0106 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 155.5423 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 0.458192 -1.389600 0.503340 2 1 0 0.132588 -1.037382 1.477164 3 1 0 0.398352 -2.464288 0.393735 4 6 0 1.294569 -0.639855 -0.297992 5 1 0 1.899604 -1.125609 -1.063078 6 6 0 1.222624 0.769383 -0.295509 7 1 0 1.774596 1.316875 -1.059029 8 6 0 0.314694 1.427309 0.508630 9 1 0 0.027388 1.040404 1.481353 10 1 0 0.145736 2.490702 0.402783 11 6 0 -1.419009 -0.763438 -0.242570 12 1 0 -1.910353 -1.347072 0.525795 13 1 0 -1.235649 -1.305007 -1.162721 14 6 0 -1.489472 0.616533 -0.239513 15 1 0 -1.362607 1.178033 -1.157242 16 1 0 -2.037451 1.143637 0.531409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085547 0.000000 3 H 1.081918 1.811218 0.000000 4 C 1.379774 2.158566 2.147148 0.000000 5 H 2.145000 3.095636 2.483570 1.089671 0.000000 6 C 2.425639 2.755893 3.407507 1.411075 2.153708 7 H 3.391006 3.830273 4.278055 2.153693 2.445684 8 C 2.820567 2.654416 3.894191 2.425687 3.391106 9 H 2.654623 2.080451 3.688277 2.755918 3.830266 10 H 3.894161 3.688067 4.961433 3.407534 4.278143 11 C 2.114792 2.332378 2.569158 2.716956 3.437673 12 H 2.369033 2.274779 2.568215 3.383830 4.133925 13 H 2.377396 2.985413 2.537015 2.755392 3.141962 14 C 2.893060 2.883313 3.668288 3.054965 3.898609 15 H 3.558874 3.752835 4.332783 3.332208 3.994704 16 H 3.556165 3.218752 4.355365 3.869250 4.815835 6 7 8 9 10 6 C 0.000000 7 H 1.089671 0.000000 8 C 1.379799 2.145009 0.000000 9 H 2.158536 3.095595 1.085555 0.000000 10 H 2.147147 2.483536 1.081922 1.811265 0.000000 11 C 3.054598 3.897874 2.892992 2.884063 3.668015 12 H 3.869039 4.815301 3.556447 3.219933 4.355587 13 H 3.331404 3.993318 3.558445 3.753310 4.332024 14 C 2.716977 3.437473 2.114732 2.332790 2.568844 15 H 2.755540 3.141809 2.377101 2.985500 2.536115 16 H 3.384072 4.134150 2.369298 2.275216 2.568547 11 12 13 14 15 11 C 0.000000 12 H 1.082789 0.000000 13 H 1.083326 1.818813 0.000000 14 C 1.381772 2.149088 2.146870 0.000000 15 H 2.146885 3.083633 2.486289 1.083330 0.000000 16 H 2.149057 2.493955 3.083637 1.082792 1.818828 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 0.380785 -1.409967 0.509756 2 1 0 0.064384 -1.040040 1.480042 3 1 0 0.268209 -2.480518 0.401159 4 6 0 1.260904 -0.704551 -0.284949 5 1 0 1.847790 -1.221436 -1.043749 6 6 0 1.259590 0.706523 -0.285162 7 1 0 1.845202 1.224247 -1.044374 8 6 0 0.378467 1.410599 0.509661 9 1 0 0.063316 1.040411 1.480264 10 1 0 0.263934 2.480913 0.400732 11 6 0 -1.455850 -0.692047 -0.254252 12 1 0 -1.982766 -1.248893 0.510415 13 1 0 -1.291478 -1.243864 -1.171898 14 6 0 -1.457154 0.689724 -0.253834 15 1 0 -1.293995 1.242424 -1.171171 16 1 0 -1.985041 1.245062 0.511264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991261 3.8661370 2.4555940 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.719579318669 -2.664451399647 0.963298612035 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.121667571906 -1.965391289992 2.796874221093 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 0.506842195741 -4.687500362302 0.758079900429 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.382762295441 -1.331408106980 -0.538475112204 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.491817084248 -2.308178585663 -1.972399154795 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.380279970152 1.335135436062 -0.538877788896 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 3.486925835133 2.313491950879 -1.973581165799 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 0.715198235422 2.665646321758 0.963119476001 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.119650076280 1.966091240569 2.797293106362 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.498763298559 4.688246092215 0.757274471528 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.751157688827 -1.307779147615 -0.480466892829 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -3.746885028966 -2.360064864848 0.964543766012 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 28 - 28 -2.440538990831 -2.350561529062 -2.214566714528 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 C14 Shell 14 SP 6 bf 29 - 32 -2.753622434569 1.303390217386 -0.479677555807 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 H15 Shell 15 S 6 bf 33 - 33 -2.445297100300 2.347841644309 -2.213191916825 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 -3.751183119493 2.352825778106 0.966149056720 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 144.0468341378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Orb Comb React TS 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) = 0.112860207862 A.U. after 2 cycles NFock= 1 Conv=0.99D-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=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.92D-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=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.50D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.18D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.04D-09 Max=5.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.34937 -0.08934 -0.47056 0.36870 0.04133 2 1PX 0.04138 -0.11782 -0.05602 -0.05842 0.16479 3 1PY 0.09850 -0.03991 0.01108 -0.08498 0.02319 4 1PZ -0.05784 0.03549 0.05754 0.12102 -0.05069 5 2 H 1S 0.16156 -0.00771 -0.17524 0.23630 -0.03403 6 3 H 1S 0.12145 -0.01631 -0.22679 0.21653 -0.00733 7 4 C 1S 0.42078 -0.30409 -0.28779 -0.26958 0.18323 8 1PX -0.08925 -0.01578 0.08294 -0.14973 0.01616 9 1PY 0.06844 -0.06944 0.20473 -0.20407 -0.12115 10 1PZ 0.05897 -0.01160 -0.06470 0.17738 0.00871 11 5 H 1S 0.13872 -0.12366 -0.13517 -0.18303 0.11915 12 6 C 1S 0.42076 -0.30401 0.28787 -0.26960 -0.18319 13 1PX -0.08910 -0.01593 -0.08328 -0.15006 -0.01590 14 1PY -0.06860 0.06946 0.20459 0.20383 -0.12117 15 1PZ 0.05901 -0.01161 0.06469 0.17735 -0.00870 16 7 H 1S 0.13872 -0.12362 0.13520 -0.18304 -0.11910 17 8 C 1S 0.34934 -0.08925 0.47061 0.36868 -0.04135 18 1PX 0.04154 -0.11786 0.05602 -0.05853 -0.16480 19 1PY -0.09842 0.03973 0.01116 0.08489 0.02295 20 1PZ -0.05784 0.03547 -0.05757 0.12101 0.05071 21 9 H 1S 0.16153 -0.00772 0.17526 0.23628 0.03397 22 10 H 1S 0.12144 -0.01626 0.22682 0.21651 0.00735 23 11 C 1S 0.27705 0.50616 -0.11940 -0.12808 -0.40898 24 1PX 0.04587 -0.04497 -0.03288 0.05745 0.03666 25 1PY 0.06289 0.14398 0.08513 -0.08311 0.27847 26 1PZ 0.01259 -0.00504 -0.01093 0.06220 0.00326 27 12 H 1S 0.11322 0.21067 -0.07937 -0.01905 -0.28970 28 13 H 1S 0.11893 0.19661 -0.08208 -0.05946 -0.27193 29 14 C 1S 0.27703 0.50618 0.11932 -0.12803 0.40901 30 1PX 0.04599 -0.04469 0.03276 0.05731 -0.03720 31 1PY -0.06282 -0.14404 0.08521 0.08321 0.27839 32 1PZ 0.01254 -0.00513 0.01093 0.06221 -0.00310 33 15 H 1S 0.11892 0.19663 0.08208 -0.05940 0.27196 34 16 H 1S 0.11321 0.21069 0.07930 -0.01904 0.28970 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58827 -0.53048 -0.51234 1 1 C 1S 0.23979 -0.06013 -0.00929 -0.00421 0.02874 2 1PX -0.14987 -0.01588 -0.08310 -0.24100 -0.00979 3 1PY -0.11927 0.34623 -0.09883 -0.04833 -0.04934 4 1PZ 0.25300 0.15529 0.15874 0.30673 0.14787 5 2 H 1S 0.24392 0.14805 0.10457 0.23685 0.10521 6 3 H 1S 0.18742 -0.26313 0.05773 0.03527 0.03412 7 4 C 1S -0.28058 -0.00135 0.02507 -0.01990 -0.01980 8 1PX -0.07064 -0.13053 0.20768 0.18619 0.14049 9 1PY 0.16661 0.29715 0.03814 0.28626 -0.05512 10 1PZ 0.11732 0.23154 -0.13238 -0.16014 -0.07091 11 5 H 1S -0.25959 -0.24389 0.13839 0.04720 0.10232 12 6 C 1S 0.28061 -0.00138 0.02503 -0.01990 -0.01975 13 1PX 0.07028 -0.12996 0.20767 0.18670 0.14013 14 1PY 0.16665 -0.29734 -0.03783 -0.28597 0.05533 15 1PZ -0.11746 0.23168 -0.13230 -0.16012 -0.07068 16 7 H 1S 0.25962 -0.24393 0.13828 0.04721 0.10210 17 8 C 1S -0.23982 -0.06009 -0.00917 -0.00425 0.02882 18 1PX 0.14994 -0.01522 -0.08315 -0.24096 -0.00971 19 1PY -0.11908 -0.34621 0.09869 0.04801 0.04874 20 1PZ -0.25302 0.15542 0.15885 0.30677 0.14796 21 9 H 1S -0.24392 0.14809 0.10466 0.23681 0.10542 22 10 H 1S -0.18743 -0.26313 0.05774 0.03526 0.03368 23 11 C 1S -0.14384 -0.01039 -0.00304 -0.02077 0.02206 24 1PX 0.03172 0.00552 -0.20017 0.11008 0.11513 25 1PY 0.09371 0.09565 -0.04499 -0.19068 0.56150 26 1PZ 0.04983 0.13633 0.42614 -0.22203 -0.02980 27 12 H 1S -0.07763 0.02117 0.28216 -0.07454 -0.25524 28 13 H 1S -0.12482 -0.11914 -0.24208 0.19873 -0.17002 29 14 C 1S 0.14380 -0.01034 -0.00306 -0.02075 0.02207 30 1PX -0.03194 0.00567 -0.20021 0.10970 0.11620 31 1PY 0.09364 -0.09569 0.04434 0.19104 -0.56127 32 1PZ -0.04961 0.13632 0.42618 -0.22196 -0.03009 33 15 H 1S 0.12470 -0.11916 -0.24208 0.19876 -0.17007 34 16 H 1S 0.07769 0.02125 0.28215 -0.07456 -0.25519 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44024 -0.42925 1 1 C 1S 0.05076 -0.00712 0.05268 0.00577 0.01050 2 1PX 0.08679 0.31245 0.11490 0.07457 0.10611 3 1PY 0.48478 0.04689 -0.01113 -0.32984 -0.05671 4 1PZ 0.11755 0.22738 -0.29384 -0.03746 -0.23675 5 2 H 1S 0.18674 0.09195 -0.20006 -0.15863 -0.18447 6 3 H 1S -0.34731 -0.08520 0.05346 0.26972 0.06245 7 4 C 1S 0.06364 0.02331 -0.06552 0.04693 -0.02032 8 1PX -0.14287 0.28552 -0.25035 0.04173 -0.14731 9 1PY 0.00397 -0.18443 0.02453 0.38721 -0.00564 10 1PZ 0.20109 0.27580 0.20739 0.19843 0.13744 11 5 H 1S -0.12687 0.05519 -0.27236 -0.22265 -0.16188 12 6 C 1S -0.06370 0.02287 0.06562 0.04697 0.02028 13 1PX 0.14272 0.28384 0.25196 0.04278 0.14711 14 1PY 0.00413 0.18491 0.02629 -0.38706 -0.00512 15 1PZ -0.20153 0.27673 -0.20594 0.19829 -0.13776 16 7 H 1S 0.12700 0.05364 0.27283 -0.22236 0.16205 17 8 C 1S -0.05073 -0.00692 -0.05270 0.00571 -0.01051 18 1PX -0.08802 0.31327 -0.11280 0.07381 -0.10604 19 1PY 0.48464 -0.04575 -0.01164 0.32999 -0.05716 20 1PZ -0.11765 0.22529 0.29541 -0.03727 0.23683 21 9 H 1S -0.18666 0.09052 0.20076 -0.15839 0.18463 22 10 H 1S 0.34739 -0.08457 -0.05409 0.26970 -0.06272 23 11 C 1S 0.02232 0.01007 0.00114 0.00360 0.00035 24 1PX -0.00005 -0.30357 0.11825 -0.16851 -0.15853 25 1PY -0.00315 -0.03446 -0.00176 0.10844 -0.00123 26 1PZ 0.04563 -0.18867 -0.27049 -0.04911 0.37572 27 12 H 1S 0.03481 0.02569 -0.20540 -0.00874 0.28235 28 13 H 1S -0.02470 0.09104 0.20015 -0.03139 -0.27939 29 14 C 1S -0.02234 0.01005 -0.00107 0.00357 -0.00035 30 1PX 0.00047 -0.30292 -0.12009 -0.16822 0.15852 31 1PY -0.00387 0.03402 -0.00193 -0.10875 -0.00072 32 1PZ -0.04536 -0.19043 0.26932 -0.04935 -0.37571 33 15 H 1S 0.02432 0.09238 -0.19956 -0.03125 0.27936 34 16 H 1S -0.03512 0.02433 0.20556 -0.00890 -0.28237 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S -0.05767 -0.04425 -0.08128 0.01819 -0.04921 2 1PX 0.46819 0.03369 0.47984 0.03044 0.34799 3 1PY -0.15964 -0.03770 -0.14415 0.00641 -0.09778 4 1PZ 0.26452 -0.04348 0.28387 0.02167 0.18004 5 2 H 1S -0.00695 -0.09707 0.01196 0.07276 0.01729 6 3 H 1S 0.04133 0.00861 0.00711 0.00183 -0.02125 7 4 C 1S -0.00045 0.00635 -0.00424 -0.01676 -0.05366 8 1PX 0.20780 0.34092 -0.22878 -0.34362 -0.30363 9 1PY -0.03511 -0.02132 0.04708 0.00893 0.00258 10 1PZ 0.25521 0.29582 -0.20901 -0.29265 -0.29865 11 5 H 1S -0.05371 -0.00652 -0.03352 0.01093 0.00098 12 6 C 1S 0.00050 0.00638 -0.00426 0.01676 0.05365 13 1PX -0.20541 0.34253 -0.22903 0.34352 0.30377 14 1PY -0.03542 0.02230 -0.04758 0.00962 0.00323 15 1PZ -0.25308 0.29742 -0.20912 0.29234 0.29851 16 7 H 1S 0.05371 -0.00679 -0.03355 -0.01102 -0.00104 17 8 C 1S 0.05736 -0.04469 -0.08127 -0.01823 0.04928 18 1PX -0.46776 0.03680 0.47974 -0.03003 -0.34790 19 1PY -0.16029 0.03884 0.14509 0.00644 -0.09852 20 1PZ -0.26452 -0.04155 0.28359 -0.02143 -0.17990 21 9 H 1S 0.00626 -0.09705 0.01205 -0.07274 -0.01732 22 10 H 1S -0.04126 0.00886 0.00710 -0.00187 0.02126 23 11 C 1S 0.02584 0.07501 0.04537 -0.07006 0.05845 24 1PX -0.21623 0.47819 0.21432 -0.48719 0.34848 25 1PY -0.02326 -0.09949 -0.04199 0.06984 -0.05599 26 1PZ -0.10829 0.18622 0.09094 -0.19700 0.14647 27 12 H 1S 0.05223 0.00994 0.04855 0.04306 0.00080 28 13 H 1S 0.07573 0.02321 0.04271 0.03127 -0.00192 29 14 C 1S -0.02533 0.07519 0.04531 0.07010 -0.05846 30 1PX 0.21960 0.47653 0.21383 0.48724 -0.34844 31 1PY -0.02218 0.10044 0.04229 0.07067 -0.05656 32 1PZ 0.10960 0.18540 0.09072 0.19704 -0.14644 33 15 H 1S -0.07560 0.02379 0.04278 -0.03126 0.00193 34 16 H 1S -0.05210 0.01024 0.04854 -0.04301 -0.00082 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.03959 -0.14403 -0.02917 -0.01884 0.14530 2 1PX 0.12978 -0.22021 -0.00103 -0.00918 0.10874 3 1PY 0.22607 -0.08944 0.00204 -0.04004 0.40407 4 1PZ -0.02702 0.31178 -0.00551 -0.01830 0.08006 5 2 H 1S -0.07524 -0.20580 0.01949 0.03874 -0.28623 6 3 H 1S 0.24692 0.04554 0.02666 -0.02817 0.29824 7 4 C 1S 0.14337 0.07208 -0.00628 0.02415 -0.24181 8 1PX 0.05663 -0.29671 0.00668 -0.00118 0.07200 9 1PY 0.56926 -0.06255 -0.03697 -0.01741 0.15073 10 1PZ -0.04744 0.29509 0.00632 0.00463 -0.06958 11 5 H 1S 0.11081 0.31076 -0.01450 -0.02086 0.16612 12 6 C 1S -0.14337 0.07224 0.00615 0.02414 -0.24216 13 1PX -0.05770 -0.29670 -0.00656 -0.00119 0.07255 14 1PY 0.56918 0.06202 -0.03707 0.01712 -0.15068 15 1PZ 0.04729 0.29528 -0.00637 0.00455 -0.06978 16 7 H 1S -0.11078 0.31072 0.01455 -0.02076 0.16613 17 8 C 1S -0.03957 -0.14406 0.02928 -0.01858 0.14552 18 1PX -0.13022 -0.22032 0.00111 -0.00922 0.10981 19 1PY 0.22584 0.08915 0.00181 0.04006 -0.40389 20 1PZ 0.02705 0.31193 0.00556 -0.01836 0.07978 21 9 H 1S 0.07518 -0.20587 -0.01967 0.03866 -0.28599 22 10 H 1S -0.24692 0.04558 -0.02651 -0.02840 0.29809 23 11 C 1S 0.01090 0.00311 0.20526 -0.02431 0.01627 24 1PX 0.00019 0.01144 0.06695 0.17243 0.00054 25 1PY 0.02359 -0.00180 0.62747 0.02367 -0.01617 26 1PZ 0.00048 -0.00454 0.02752 -0.39918 -0.04780 27 12 H 1S 0.00906 0.00540 0.16409 0.41299 0.02802 28 13 H 1S 0.00326 -0.00747 0.16786 -0.36512 -0.06347 29 14 C 1S -0.01088 0.00309 -0.20506 -0.02559 0.01621 30 1PX -0.00024 0.01141 -0.06929 0.17190 0.00050 31 1PY 0.02360 0.00192 0.62752 -0.01897 0.01628 32 1PZ -0.00049 -0.00453 -0.02450 -0.39942 -0.04777 33 15 H 1S -0.00330 -0.00749 -0.16547 -0.36627 -0.06345 34 16 H 1S -0.00907 0.00535 -0.16684 0.41185 0.02802 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.21350 0.16673 0.39961 0.00832 -0.18669 2 1PX -0.23217 -0.01958 -0.04582 0.01076 0.05050 3 1PY -0.03912 0.11580 -0.14266 -0.01533 0.36987 4 1PZ 0.34128 0.15113 0.14482 0.01120 0.00773 5 2 H 1S -0.20124 -0.31405 -0.32119 0.00304 0.02471 6 3 H 1S 0.14839 0.00145 -0.38439 -0.00012 0.43436 7 4 C 1S 0.35245 -0.34022 -0.00635 0.07380 -0.15140 8 1PX -0.24869 -0.13168 0.05825 0.04262 0.07892 9 1PY -0.03144 -0.05543 0.03312 -0.00479 -0.28447 10 1PZ 0.17397 0.15570 -0.08043 -0.07044 -0.10156 11 5 H 1S -0.04833 0.39980 -0.05169 -0.11435 -0.11030 12 6 C 1S -0.35218 0.34017 -0.00611 -0.07377 0.15150 13 1PX 0.24855 0.13170 0.05831 -0.04259 -0.07835 14 1PY -0.03086 -0.05526 -0.03319 -0.00484 -0.28450 15 1PZ -0.17385 -0.15567 -0.08056 0.07045 0.10165 16 7 H 1S 0.04825 -0.39972 -0.05188 0.11433 0.11018 17 8 C 1S 0.21331 -0.16689 0.39966 -0.00822 0.18650 18 1PX 0.23190 0.01932 -0.04599 -0.01077 -0.05117 19 1PY -0.03835 0.11578 0.14279 -0.01527 0.36966 20 1PZ -0.34139 -0.15134 0.14479 -0.01114 -0.00782 21 9 H 1S 0.20148 0.31428 -0.32114 -0.00312 -0.02462 22 10 H 1S -0.14872 -0.00136 -0.38455 -0.00002 -0.43412 23 11 C 1S -0.00714 0.08908 0.09915 0.47080 -0.02688 24 1PX 0.01918 -0.03853 -0.02242 -0.13193 -0.00491 25 1PY -0.00765 0.02377 -0.06795 0.03089 -0.04030 26 1PZ 0.00282 0.01455 -0.01953 0.06227 0.02908 27 12 H 1S 0.00305 -0.07172 -0.07822 -0.40768 -0.02315 28 13 H 1S 0.00446 -0.03600 -0.10346 -0.25311 0.01888 29 14 C 1S 0.00713 -0.08906 0.09929 -0.47075 0.02690 30 1PX -0.01921 0.03848 -0.02254 0.13189 0.00496 31 1PY -0.00769 0.02387 0.06790 0.03122 -0.04024 32 1PZ -0.00268 -0.01452 -0.01962 -0.06234 -0.02908 33 15 H 1S -0.00432 0.03599 -0.10364 0.25301 -0.01887 34 16 H 1S -0.00318 0.07170 -0.07822 0.40770 0.02309 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24461 0.24927 1 1 C 1S 0.09239 0.00184 0.10159 -0.31173 2 1PX 0.12686 0.00435 -0.04628 0.02370 3 1PY -0.14310 0.02437 0.01116 -0.08965 4 1PZ -0.22864 0.01072 0.05687 -0.17363 5 2 H 1S 0.17200 -0.01672 -0.12824 0.38449 6 3 H 1S -0.19912 0.02388 -0.06167 0.10422 7 4 C 1S -0.29818 -0.01256 0.01765 -0.06278 8 1PX -0.06831 0.01055 0.03843 -0.19809 9 1PY 0.24337 -0.02373 -0.01485 0.05194 10 1PZ 0.12808 -0.01415 -0.02848 0.26123 11 5 H 1S 0.39630 -0.01119 -0.05122 0.28378 12 6 C 1S -0.29820 0.01272 0.01762 0.06275 13 1PX -0.06787 -0.01005 0.03866 0.19787 14 1PY -0.24352 -0.02362 0.01519 0.05220 15 1PZ 0.12831 0.01382 -0.02888 -0.26126 16 7 H 1S 0.39645 0.01064 -0.05161 -0.28370 17 8 C 1S 0.09245 -0.00054 0.10183 0.31160 18 1PX 0.12646 -0.00493 -0.04620 -0.02337 19 1PY 0.14337 0.02431 -0.01150 -0.08962 20 1PZ -0.22873 -0.01010 0.05712 0.17358 21 9 H 1S 0.17196 0.01520 -0.12865 -0.38430 22 10 H 1S -0.19926 -0.02477 -0.06153 -0.10416 23 11 C 1S -0.04519 0.10547 -0.35976 0.06491 24 1PX 0.00374 0.16434 0.05101 0.01036 25 1PY 0.03329 0.00714 0.27294 -0.01629 26 1PZ 0.00753 -0.45089 0.05019 0.00109 27 12 H 1S 0.04090 0.27302 0.32979 -0.05609 28 13 H 1S 0.04578 -0.42414 0.37667 -0.05684 29 14 C 1S -0.04515 -0.10961 -0.35861 -0.06468 30 1PX 0.00383 -0.16370 0.05344 -0.01037 31 1PY -0.03327 0.00340 -0.27289 -0.01612 32 1PZ 0.00741 0.45144 0.04478 -0.00114 33 15 H 1S 0.04566 0.42844 0.37178 0.05659 34 16 H 1S 0.04094 -0.26920 0.33298 0.05585 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03115 0.98522 3 1PY -0.03052 -0.00304 1.08814 4 1PZ 0.03544 -0.02443 0.04791 1.07115 5 2 H 1S 0.55216 -0.24738 0.30644 0.70754 0.85079 6 3 H 1S 0.55288 -0.07197 -0.80682 -0.10546 -0.00634 7 4 C 1S 0.29854 0.33382 0.25638 -0.27032 0.00167 8 1PX -0.36391 0.19677 -0.34378 0.51658 0.02991 9 1PY -0.23915 -0.30629 -0.06710 0.18120 0.00610 10 1PZ 0.25174 0.62765 0.12830 0.07716 0.00067 11 5 H 1S -0.01270 -0.01419 -0.00703 0.02011 0.07759 12 6 C 1S -0.00276 -0.00239 -0.01312 -0.00890 -0.01653 13 1PX -0.00709 0.00221 -0.01879 -0.01476 -0.03883 14 1PY 0.00747 0.02563 0.01553 -0.00071 0.01704 15 1PZ -0.01580 -0.02080 -0.00117 -0.01490 -0.03439 16 7 H 1S 0.03982 0.05911 0.02673 -0.01998 0.00759 17 8 C 1S -0.03375 0.04139 -0.02941 0.01852 0.00453 18 1PX 0.04137 -0.22930 0.07198 -0.12805 -0.00084 19 1PY 0.02949 -0.07244 0.02694 -0.04473 -0.01641 20 1PZ 0.01850 -0.12792 0.04442 -0.11513 0.00243 21 9 H 1S 0.00452 -0.00087 0.01640 0.00241 0.04883 22 10 H 1S 0.01343 -0.01323 0.00994 -0.00218 0.00060 23 11 C 1S 0.01370 -0.10896 0.04811 -0.06672 0.00532 24 1PX 0.13450 -0.39985 0.14864 -0.22214 0.02228 25 1PY -0.01930 0.08543 -0.01711 0.04975 0.00137 26 1PZ 0.04802 -0.17381 0.05779 -0.09435 0.01239 27 12 H 1S -0.00044 -0.02492 0.00036 -0.01255 0.00611 28 13 H 1S 0.00667 -0.01389 0.00271 -0.01079 0.00104 29 14 C 1S -0.00427 -0.00868 -0.00409 -0.01256 -0.00850 30 1PX -0.03245 0.00870 -0.00740 -0.01817 -0.05383 31 1PY -0.00094 -0.02250 0.01014 -0.01458 -0.00738 32 1PZ -0.01399 0.00306 -0.00282 -0.00979 -0.01923 33 15 H 1S 0.00882 -0.03343 0.01338 -0.01844 0.00253 34 16 H 1S 0.00896 -0.03438 0.01413 -0.02080 0.00585 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S -0.01343 1.10056 8 1PX 0.01603 0.05281 1.00959 9 1PY 0.00253 -0.02895 -0.02692 0.99304 10 1PZ -0.00266 -0.03460 -0.00527 0.02304 1.05068 11 5 H 1S -0.01991 0.56720 0.42602 -0.37977 -0.56395 12 6 C 1S 0.04892 0.28491 0.01611 0.48760 0.03081 13 1PX 0.00315 0.01702 0.36973 0.01456 0.24248 14 1PY -0.06704 -0.48755 -0.01259 -0.64803 -0.01615 15 1PZ 0.00973 0.03095 0.24233 0.01690 0.31148 16 7 H 1S -0.01274 -0.01954 -0.00764 -0.01995 -0.01001 17 8 C 1S 0.01342 -0.00276 -0.00708 -0.00749 -0.01581 18 1PX -0.01322 -0.00243 0.00222 -0.02566 -0.02077 19 1PY -0.00997 0.01311 0.01873 0.01552 0.00112 20 1PZ -0.00218 -0.00891 -0.01477 0.00068 -0.01487 21 9 H 1S 0.00059 -0.01652 -0.03878 -0.01712 -0.03439 22 10 H 1S 0.00219 0.04892 0.00301 0.06705 0.00970 23 11 C 1S -0.00498 -0.00181 0.02101 -0.00426 0.02368 24 1PX -0.00257 -0.00221 -0.00768 -0.00049 -0.01320 25 1PY -0.00105 0.00068 -0.02389 0.00596 -0.02098 26 1PZ -0.00026 0.00572 0.00272 -0.00784 0.00325 27 12 H 1S 0.00681 0.00801 0.03162 -0.00791 0.03354 28 13 H 1S 0.00618 0.00072 0.02821 -0.00425 0.02077 29 14 C 1S 0.00903 -0.00624 0.03931 -0.00574 0.02948 30 1PX -0.00540 -0.01331 0.21610 -0.02295 0.17255 31 1PY -0.01367 -0.00013 0.02948 -0.00576 0.02476 32 1PZ -0.00214 -0.00548 0.08624 -0.01099 0.06740 33 15 H 1S -0.00233 0.00161 -0.00246 -0.00099 -0.00103 34 16 H 1S -0.00197 0.00203 -0.00865 0.00211 -0.00719 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10056 13 1PX -0.00766 0.05275 1.00953 14 1PY 0.01994 0.02903 0.02695 0.99313 15 1PZ -0.00999 -0.03462 -0.00520 -0.02304 1.05071 16 7 H 1S -0.01510 0.56720 0.42511 0.38038 -0.56421 17 8 C 1S 0.03983 0.29852 -0.36429 0.23855 0.25175 18 1PX 0.05910 0.33419 0.19600 0.30691 0.62772 19 1PY -0.02665 -0.25586 0.34441 -0.06601 -0.12722 20 1PZ -0.02004 -0.27037 0.51674 -0.18033 0.07678 21 9 H 1S 0.00759 0.00167 0.02994 -0.00604 0.00068 22 10 H 1S -0.01274 -0.01343 0.01605 -0.00250 -0.00266 23 11 C 1S 0.00420 -0.00625 0.03931 0.00582 0.02946 24 1PX 0.02528 -0.01329 0.21619 0.02342 0.17254 25 1PY -0.00140 0.00011 -0.02913 -0.00579 -0.02447 26 1PZ 0.00859 -0.00548 0.08628 0.01118 0.06740 27 12 H 1S 0.00015 0.00204 -0.00864 -0.00213 -0.00718 28 13 H 1S 0.00670 0.00161 -0.00248 0.00098 -0.00104 29 14 C 1S 0.00346 -0.00181 0.02102 0.00431 0.02367 30 1PX 0.00329 -0.00221 -0.00769 0.00047 -0.01323 31 1PY 0.00007 -0.00068 0.02388 0.00601 0.02095 32 1PZ 0.00160 0.00571 0.00271 0.00784 0.00324 33 15 H 1S 0.00308 0.00072 0.02825 0.00432 0.02080 34 16 H 1S 0.00247 0.00802 0.03159 0.00798 0.03351 16 17 18 19 20 16 7 H 1S 0.86249 17 8 C 1S -0.01270 1.12398 18 1PX -0.01419 -0.03121 0.98516 19 1PY 0.00701 0.03047 0.00283 1.08812 20 1PZ 0.02011 0.03544 -0.02433 -0.04795 1.07116 21 9 H 1S 0.07758 0.55217 -0.24646 -0.30666 0.70776 22 10 H 1S -0.01991 0.55288 -0.07345 0.80666 -0.10569 23 11 C 1S 0.00346 -0.00427 -0.00870 0.00407 -0.01254 24 1PX 0.00329 -0.03245 0.00863 0.00737 -0.01819 25 1PY -0.00006 0.00089 0.02250 0.01020 0.01453 26 1PZ 0.00161 -0.01398 0.00302 0.00281 -0.00980 27 12 H 1S 0.00247 0.00897 -0.03440 -0.01421 -0.02080 28 13 H 1S 0.00308 0.00881 -0.03337 -0.01343 -0.01840 29 14 C 1S 0.00421 0.01372 -0.10894 -0.04834 -0.06666 30 1PX 0.02531 0.13449 -0.39959 -0.14938 -0.22185 31 1PY 0.00144 0.01953 -0.08609 -0.01752 -0.05007 32 1PZ 0.00860 0.04802 -0.17371 -0.05808 -0.09421 33 15 H 1S 0.00670 0.00667 -0.01392 -0.00273 -0.01082 34 16 H 1S 0.00015 -0.00044 -0.02490 -0.00042 -0.01252 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S -0.00635 0.86534 23 11 C 1S -0.00851 0.00903 1.11902 24 1PX -0.05384 -0.00546 -0.01107 1.02283 25 1PY 0.00729 0.01366 -0.05839 0.00967 1.02277 26 1PZ -0.01925 -0.00214 -0.00610 -0.03904 0.00810 27 12 H 1S 0.00584 -0.00197 0.55474 -0.38343 -0.39915 28 13 H 1S 0.00253 -0.00232 0.55445 0.14481 -0.39617 29 14 C 1S 0.00531 -0.00498 0.30556 0.07348 0.49438 30 1PX 0.02224 -0.00256 0.07441 0.66175 -0.05060 31 1PY -0.00133 0.00106 -0.49427 0.05293 -0.64642 32 1PZ 0.01235 -0.00024 0.03011 0.22474 -0.02013 33 15 H 1S 0.00104 0.00619 -0.00745 -0.01683 -0.01204 34 16 H 1S 0.00610 0.00680 -0.00971 -0.01899 -0.01502 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.59505 0.86255 28 13 H 1S -0.69521 -0.01060 0.85614 29 14 C 1S 0.03042 -0.00971 -0.00744 1.11901 30 1PX 0.22474 -0.01902 -0.01684 -0.01118 1.02287 31 1PY 0.02004 0.01500 0.01201 0.05837 -0.00964 32 1PZ 0.19351 -0.01895 0.00266 -0.00606 -0.03898 33 15 H 1S 0.00264 0.07691 -0.02616 0.55446 0.14394 34 16 H 1S -0.01897 -0.02605 0.07692 0.55474 -0.38412 31 32 33 34 31 1PY 1.02274 32 1PZ -0.00821 1.11573 33 15 H 1S 0.39687 -0.69499 0.85613 34 16 H 1S 0.39805 0.59536 -0.01060 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98522 3 1PY 0.00000 0.00000 1.08814 4 1PZ 0.00000 0.00000 0.00000 1.07115 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85079 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 3 H 1S 0.86534 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00959 9 1PY 0.00000 0.00000 0.00000 0.99304 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05068 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 5 H 1S 0.86250 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00953 14 1PY 0.00000 0.00000 0.00000 0.99313 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05071 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 7 H 1S 0.86249 17 8 C 1S 0.00000 1.12398 18 1PX 0.00000 0.00000 0.98516 19 1PY 0.00000 0.00000 0.00000 1.08812 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 9 H 1S 0.85080 22 10 H 1S 0.00000 0.86534 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02283 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 1PZ 1.11571 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02287 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 1PY 1.02274 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98522 3 1PY 1.08814 4 1PZ 1.07115 5 2 H 1S 0.85079 6 3 H 1S 0.86534 7 4 C 1S 1.10056 8 1PX 1.00959 9 1PY 0.99304 10 1PZ 1.05068 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00953 14 1PY 0.99313 15 1PZ 1.05071 16 7 H 1S 0.86249 17 8 C 1S 1.12398 18 1PX 0.98516 19 1PY 1.08812 20 1PZ 1.07116 21 9 H 1S 0.85080 22 10 H 1S 0.86534 23 11 C 1S 1.11902 24 1PX 1.02283 25 1PY 1.02277 26 1PZ 1.11571 27 12 H 1S 0.86255 28 13 H 1S 0.85614 29 14 C 1S 1.11901 30 1PX 1.02287 31 1PY 1.02274 32 1PZ 1.11573 33 15 H 1S 0.85613 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268482 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850785 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865336 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153871 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862498 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153930 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 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 0.862494 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268426 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850799 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865340 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280317 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856138 0.000000 0.000000 0.000000 14 C 0.000000 4.280356 0.000000 0.000000 15 H 0.000000 0.000000 0.856133 0.000000 16 H 0.000000 0.000000 0.000000 0.862549 Mulliken charges: 1 1 C -0.268482 2 H 0.149215 3 H 0.134664 4 C -0.153871 5 H 0.137502 6 C -0.153930 7 H 0.137506 8 C -0.268426 9 H 0.149201 10 H 0.134660 11 C -0.280317 12 H 0.137454 13 H 0.143862 14 C -0.280356 15 H 0.143867 16 H 0.137451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015397 4 C -0.016369 6 C -0.016424 8 C 0.015435 11 C 0.000999 14 C 0.000962 APT charges: 1 1 C -0.219831 2 H 0.122223 3 H 0.154951 4 C -0.194275 5 H 0.154280 6 C -0.194457 7 H 0.154273 8 C -0.219697 9 H 0.122224 10 H 0.154938 11 C -0.303726 12 H 0.150706 13 H 0.135702 14 C -0.303824 15 H 0.135734 16 H 0.150704 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057344 4 C -0.039995 6 C -0.040185 8 C 0.057465 11 C -0.017318 14 C -0.017386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5314 Y= -0.0004 Z= 0.1479 Tot= 0.5516 N-N= 1.440468341378D+02 E-N=-2.461435987848D+02 KE=-2.102705128925D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057662 -1.075207 2 O -0.952668 -0.971431 3 O -0.926215 -0.941258 4 O -0.805969 -0.818327 5 O -0.751846 -0.777569 6 O -0.656493 -0.680200 7 O -0.619265 -0.613090 8 O -0.588268 -0.586498 9 O -0.530481 -0.499584 10 O -0.512340 -0.489800 11 O -0.501747 -0.505152 12 O -0.462272 -0.453805 13 O -0.461054 -0.480597 14 O -0.440236 -0.447722 15 O -0.429252 -0.457702 16 O -0.327546 -0.360854 17 O -0.325336 -0.354730 18 V 0.017310 -0.260074 19 V 0.030669 -0.254559 20 V 0.098257 -0.218326 21 V 0.184949 -0.168037 22 V 0.193652 -0.188129 23 V 0.209693 -0.151708 24 V 0.210102 -0.237058 25 V 0.216289 -0.211610 26 V 0.218223 -0.178905 27 V 0.224917 -0.243694 28 V 0.229010 -0.244547 29 V 0.234952 -0.245866 30 V 0.238251 -0.189008 31 V 0.239726 -0.207084 32 V 0.244458 -0.201742 33 V 0.244614 -0.228605 34 V 0.249275 -0.209645 Total kinetic energy from orbitals=-2.102705128925D+01 Exact polarizability: 62.759 -0.006 67.159 -6.717 -0.006 33.557 Approx polarizability: 52.476 -0.009 60.153 -7.646 -0.006 24.970 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 --- -948.5382 -3.4231 -1.2598 -0.1439 -0.0061 2.2995 Low frequencies --- 5.0650 145.0975 200.5092 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5148607 4.9024167 3.6315522 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 -- -948.5382 145.0974 200.5092 Red. masses -- 6.8309 2.0456 4.7245 Frc consts -- 3.6211 0.0254 0.1119 IR Inten -- 15.7456 0.5781 2.1969 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 0.09 -0.07 0.05 0.05 0.24 -0.15 0.10 2 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 3 1 0.10 -0.06 0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 4 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 5 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 6 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 7 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 8 6 0.33 0.09 0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.10 9 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 10 1 0.10 0.06 0.07 0.06 0.04 -0.14 -0.26 -0.14 -0.10 11 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 12 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 13 1 0.19 -0.05 0.08 0.20 0.21 -0.29 0.17 0.30 -0.09 14 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 0.01 0.21 0.09 15 1 0.19 0.05 0.08 -0.20 0.21 0.30 -0.17 0.30 0.09 16 1 0.19 0.05 0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 4 5 6 A A A Frequencies -- 272.3423 355.0660 406.8670 Red. masses -- 2.6565 2.7485 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4120 0.6345 1.2543 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 1 0.12 0.22 0.14 -0.02 0.47 -0.07 -0.28 -0.02 -0.13 3 1 0.03 0.06 0.35 -0.09 0.21 0.26 0.06 0.00 -0.09 4 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 0.03 0.12 5 1 -0.33 -0.04 -0.21 0.19 -0.11 0.10 0.39 -0.01 0.36 6 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 0.03 -0.12 7 1 -0.33 0.04 -0.21 0.19 0.11 0.10 -0.39 -0.01 -0.36 8 6 0.03 -0.07 0.16 -0.02 -0.22 0.01 0.05 0.01 0.06 9 1 0.13 -0.22 0.14 -0.02 -0.47 -0.07 0.29 -0.02 0.13 10 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 -0.06 0.00 0.09 11 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 -0.03 -0.02 12 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 -0.17 0.03 -0.01 13 1 0.20 0.00 -0.06 -0.09 -0.01 0.01 -0.18 -0.06 -0.01 14 6 0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 -0.03 0.02 15 1 0.20 0.00 -0.06 -0.09 0.01 0.01 0.18 -0.06 0.01 16 1 0.03 0.01 -0.13 -0.09 0.01 0.01 0.17 0.03 0.01 7 8 9 A A A Frequencies -- 467.5146 592.4193 662.0010 Red. masses -- 3.6315 2.3565 1.0869 Frc consts -- 0.4677 0.4873 0.2806 IR Inten -- 3.5602 3.2312 5.9884 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 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 3 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 4 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 5 1 -0.25 0.07 -0.22 -0.22 0.04 0.08 -0.03 0.00 -0.01 6 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 7 1 0.25 0.07 0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 8 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 9 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 10 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 11 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 12 1 -0.29 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 13 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.08 -0.08 14 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.07 -0.08 16 1 0.30 -0.06 0.14 0.00 0.00 0.01 0.41 -0.08 0.29 10 11 12 A A A Frequencies -- 712.9350 796.7816 863.1643 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7821 0.0022 9.0548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 2 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 3 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 4 6 0.05 0.01 0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 5 1 -0.28 0.02 -0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 6 6 0.05 -0.01 0.03 0.07 0.02 0.03 0.01 0.00 0.00 7 1 -0.28 -0.03 -0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 8 6 0.01 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 9 1 0.29 0.16 0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 10 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 11 6 -0.03 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 -0.03 12 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 -0.22 0.42 0.16 13 1 0.01 0.02 -0.02 0.03 -0.02 0.03 0.04 -0.42 0.26 14 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 15 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 16 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 -0.22 -0.42 0.16 13 14 15 A A A Frequencies -- 898.0117 924.2124 927.0582 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8731 26.7993 0.8782 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 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 3 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 4 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 5 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 6 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 7 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 -0.02 -0.03 8 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 9 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.04 0.01 -0.02 10 1 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 12 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 13 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 -0.46 0.02 -0.13 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 15 1 -0.24 0.01 -0.07 -0.09 -0.02 -0.03 0.46 0.02 0.13 16 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.02 -0.25 16 17 18 A A A Frequencies -- 954.6870 973.5437 1035.6095 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7151 IR Inten -- 5.4547 2.0738 0.7613 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 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 3 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.08 0.27 4 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 5 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 0.03 0.07 0.00 6 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 7 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 -0.03 0.07 0.00 8 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 9 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 10 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 11 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 0.05 -0.16 13 1 -0.21 0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 14 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.21 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 16 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 0.05 0.16 19 20 21 A A A Frequencies -- 1047.8353 1092.2969 1092.6722 Red. masses -- 1.4827 1.2133 1.3315 Frc consts -- 0.9592 0.8529 0.9366 IR Inten -- 10.1534 111.5196 1.9992 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 0.04 -0.06 0.02 -0.05 0.06 -0.03 0.04 2 1 -0.15 -0.31 0.10 0.33 -0.05 0.11 -0.32 0.14 -0.15 3 1 0.39 0.05 -0.28 0.25 -0.04 0.15 -0.32 0.03 -0.09 4 6 0.01 -0.06 -0.07 0.00 0.02 0.02 -0.01 0.02 0.00 5 1 0.04 -0.20 0.06 0.00 0.06 0.00 0.00 0.08 -0.04 6 6 -0.01 -0.06 0.07 0.00 -0.02 0.02 0.01 0.02 0.00 7 1 -0.04 -0.20 -0.06 0.00 -0.06 0.00 0.00 0.08 0.04 8 6 -0.01 0.10 -0.04 -0.06 -0.02 -0.05 -0.06 -0.03 -0.04 9 1 0.15 -0.31 -0.10 0.33 0.05 0.11 0.32 0.14 0.15 10 1 -0.39 0.05 0.28 0.25 0.04 0.15 0.32 0.03 0.10 11 6 0.03 0.00 0.01 -0.05 0.01 -0.02 0.09 -0.01 0.02 12 1 -0.13 0.02 -0.08 0.31 -0.07 0.16 -0.26 0.09 -0.13 13 1 -0.20 0.04 -0.05 0.37 -0.08 0.11 -0.34 0.01 -0.07 14 6 -0.03 0.00 -0.01 -0.04 -0.01 -0.02 -0.09 -0.01 -0.02 15 1 0.20 0.04 0.05 0.36 0.08 0.11 0.35 0.01 0.07 16 1 0.13 0.02 0.08 0.30 0.07 0.16 0.26 0.09 0.13 22 23 24 A A A Frequencies -- 1132.4284 1176.4575 1247.8512 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0597 IR Inten -- 0.3241 3.2342 0.8777 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 1 -0.07 0.04 -0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 3 1 -0.03 0.00 -0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 4 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 5 1 -0.01 0.01 -0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 6 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 7 1 0.01 0.01 0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 8 6 -0.01 0.00 0.00 0.03 -0.04 -0.02 0.05 0.00 -0.05 9 1 0.07 0.04 0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 10 1 0.03 0.00 0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.14 -0.46 -0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 13 1 -0.03 0.44 -0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 14 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.03 0.44 0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 16 1 -0.14 -0.46 0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 25 26 27 A A A Frequencies -- 1298.0794 1306.1321 1324.1642 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1910 0.3229 23.8697 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 1 0.19 0.42 -0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 3 1 0.16 0.01 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 4 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 6 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 -0.18 0.30 0.16 0.00 0.01 0.01 0.00 0.01 0.00 8 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 9 1 0.19 -0.42 -0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 10 1 0.16 -0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 13 1 -0.02 -0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 16 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 28 29 30 A A A Frequencies -- 1328.2316 1388.7096 1443.9813 Red. masses -- 1.1035 2.1699 3.9010 Frc consts -- 1.1470 2.4656 4.7924 IR Inten -- 9.6803 15.5349 1.3786 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 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 0.25 -0.08 0.09 3 1 0.26 0.00 -0.42 -0.25 0.06 0.41 0.24 0.02 -0.05 4 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 -0.05 -0.22 0.04 5 1 0.06 0.17 -0.05 -0.15 -0.18 0.18 0.09 0.03 0.01 6 6 0.02 -0.03 -0.03 -0.07 -0.12 0.07 -0.05 0.21 0.04 7 1 -0.06 0.17 0.05 -0.15 0.18 0.18 0.09 -0.03 0.01 8 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 -0.03 -0.08 -0.06 9 1 -0.15 0.44 0.09 -0.01 0.32 0.01 0.25 0.08 0.09 10 1 -0.26 -0.01 0.42 -0.25 -0.06 0.41 0.24 -0.02 -0.05 11 6 0.00 0.00 0.00 0.02 0.04 0.01 0.07 0.26 0.03 12 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 -0.14 -0.04 -0.31 13 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 -0.30 -0.06 0.12 14 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.07 -0.26 0.03 15 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 -0.30 0.05 0.12 16 1 0.00 0.00 0.01 -0.05 0.02 -0.08 -0.14 0.04 -0.31 31 32 33 A A A Frequencies -- 1605.8775 1609.6458 2704.6915 Red. masses -- 8.9519 7.0473 1.0872 Frc consts -- 13.6016 10.7581 4.6859 IR Inten -- 1.6025 0.1675 0.7446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.15 0.13 -0.20 -0.19 0.20 0.00 -0.01 -0.01 2 1 -0.11 0.13 0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 3 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 4 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 5 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 6 6 0.14 -0.35 -0.13 -0.25 0.21 0.23 0.00 0.00 0.00 7 1 -0.01 -0.02 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 8 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 9 1 -0.11 -0.14 0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 10 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 -0.01 0.08 0.00 11 6 -0.01 0.39 0.00 -0.01 0.01 -0.01 -0.02 0.00 0.05 12 1 0.11 0.00 -0.18 0.06 -0.03 0.02 0.24 0.27 -0.33 13 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 14 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 0.02 0.00 -0.05 15 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 -0.26 0.39 16 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 34 35 36 A A A Frequencies -- 2708.7110 2711.7509 2735.8177 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4328 10.0229 86.9618 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 1 -0.18 0.16 0.53 -0.17 0.16 0.49 -0.01 0.01 0.03 3 1 0.05 0.36 0.01 0.05 0.37 0.01 0.01 0.06 0.00 4 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 5 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 0.02 -0.02 -0.02 6 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 0.09 0.08 -0.11 -0.11 -0.10 0.14 0.02 0.02 -0.02 8 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 9 1 -0.18 -0.16 0.53 0.16 0.16 -0.49 -0.01 -0.01 0.03 10 1 0.05 -0.36 0.01 -0.05 0.37 -0.01 0.01 -0.06 0.00 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 12 1 0.03 0.03 -0.04 -0.06 -0.07 0.09 -0.24 -0.29 0.34 13 1 0.00 -0.02 -0.02 -0.02 0.07 0.10 -0.06 0.27 0.39 14 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 15 1 0.00 0.02 -0.02 0.01 0.07 -0.10 -0.06 -0.27 0.39 16 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 -0.24 0.29 0.34 37 38 39 A A A Frequencies -- 2752.0779 2758.4298 2762.5908 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.8984 90.7487 28.1373 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 1 -0.04 0.03 0.11 0.02 -0.03 -0.07 0.10 -0.13 -0.32 3 1 0.02 0.16 0.01 0.03 0.28 0.03 0.06 0.50 0.05 4 6 0.03 -0.03 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 5 1 -0.37 0.32 0.47 -0.16 0.14 0.20 0.01 -0.01 -0.02 6 6 -0.03 -0.03 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 7 1 0.37 0.32 -0.47 -0.16 -0.14 0.20 -0.02 -0.01 0.02 8 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 9 1 0.04 0.03 -0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 10 1 -0.02 0.16 -0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 11 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 12 1 0.01 0.01 -0.02 -0.19 -0.20 0.28 -0.11 -0.12 0.16 13 1 -0.01 0.02 0.04 0.07 -0.21 -0.36 0.04 -0.13 -0.21 14 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 15 1 0.01 0.02 -0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 16 1 -0.01 0.01 0.02 -0.19 0.20 0.28 0.11 -0.12 -0.16 40 41 42 A A A Frequencies -- 2763.7496 2771.6703 2774.1313 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7721 IR Inten -- 118.0874 24.7944 140.9622 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 1 -0.07 0.07 0.20 0.09 -0.12 -0.29 0.06 -0.07 -0.19 3 1 -0.01 -0.10 -0.01 0.06 0.51 0.05 0.03 0.26 0.03 4 6 0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.34 0.29 0.42 -0.04 0.03 0.04 0.04 -0.03 -0.05 6 6 0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.33 -0.29 0.42 -0.04 -0.03 0.04 -0.04 -0.03 0.05 8 6 0.01 0.00 -0.02 -0.01 0.03 0.02 0.01 -0.01 -0.01 9 1 -0.07 -0.07 0.20 0.09 0.12 -0.29 -0.06 -0.07 0.19 10 1 -0.01 0.10 -0.01 0.06 -0.51 0.05 -0.03 0.26 -0.03 11 6 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 12 1 0.07 0.07 -0.11 0.12 0.13 -0.18 0.21 0.22 -0.31 13 1 -0.03 0.10 0.17 -0.04 0.11 0.20 -0.07 0.22 0.37 14 6 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.04 0.00 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 -0.11 0.13 -0.13 -0.18 -0.21 0.22 0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 410.24994 466.80736 734.95097 X 0.99964 -0.00038 -0.02686 Y 0.00038 1.00000 -0.00003 Z 0.02686 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21112 0.18555 0.11785 Rotational constants (GHZ): 4.39913 3.86614 2.45559 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.7 (Joules/Mol) 81.09361 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.76 288.49 391.84 510.86 585.39 (Kelvin) 672.65 852.36 952.47 1025.75 1146.39 1241.90 1292.04 1329.73 1333.83 1373.58 1400.71 1490.01 1507.60 1571.57 1572.11 1629.31 1692.66 1795.38 1867.64 1879.23 1905.17 1911.03 1998.04 2077.56 2310.50 2315.92 3891.44 3897.23 3901.60 3936.23 3959.62 3968.76 3974.75 3976.41 3987.81 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.933 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129028D-45 -45.889315 -105.664053 Total V=0 0.356978D+14 13.552641 31.206109 Vib (Bot) 0.328715D-58 -58.483181 -134.662501 Vib (Bot) 1 0.139941D+01 0.145946 0.336054 Vib (Bot) 2 0.994251D+00 -0.002504 -0.005765 Vib (Bot) 3 0.708777D+00 -0.149490 -0.344214 Vib (Bot) 4 0.517904D+00 -0.285751 -0.657966 Vib (Bot) 5 0.435857D+00 -0.360656 -0.830440 Vib (Bot) 6 0.361544D+00 -0.441839 -1.017372 Vib (Bot) 7 0.254014D+00 -0.595142 -1.370366 Vib (V=0) 0.909442D+01 0.958775 2.207661 Vib (V=0) 1 0.198606D+01 0.297991 0.686151 Vib (V=0) 2 0.161290D+01 0.207606 0.478031 Vib (V=0) 3 0.136739D+01 0.135892 0.312904 Vib (V=0) 4 0.121988D+01 0.086316 0.198751 Vib (V=0) 5 0.116330D+01 0.065693 0.151264 Vib (V=0) 6 0.111702D+01 0.048061 0.110665 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134298D+06 5.128069 11.807815 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026574 0.000014319 -0.000005604 2 1 0.000018341 -0.000000747 0.000014337 3 1 -0.000004381 0.000002343 -0.000006919 4 6 -0.000016521 -0.000049376 0.000015057 5 1 -0.000002645 -0.000000856 -0.000002112 6 6 -0.000026262 0.000060554 0.000026776 7 1 0.000002910 0.000001507 0.000002584 8 6 0.000039875 -0.000018084 -0.000021040 9 1 0.000001246 0.000000704 0.000000623 10 1 -0.000002017 -0.000002346 -0.000000182 11 6 -0.000012512 0.000034728 -0.000008113 12 1 -0.000011980 -0.000000291 -0.000005344 13 1 -0.000005044 -0.000003444 0.000000500 14 6 0.000006477 -0.000040945 -0.000005600 15 1 -0.000009596 -0.000000096 -0.000000080 16 1 -0.000004465 0.000002030 -0.000004883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060554 RMS 0.000017969 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045098 RMS 0.000007753 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 --- -0.09126 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01522 0.01628 0.01867 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02867 0.03190 Eigenvalues --- 0.03911 0.04279 0.04494 0.04597 0.05590 Eigenvalues --- 0.06031 0.06100 0.06876 0.08287 0.09888 Eigenvalues --- 0.10821 0.10938 0.12412 0.21575 0.22378 Eigenvalues --- 0.24867 0.26005 0.26487 0.26986 0.27082 Eigenvalues --- 0.27194 0.27698 0.27824 0.39939 0.54359 Eigenvalues --- 0.55798 0.63931 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 0.56911 0.51741 -0.21228 -0.19266 0.17149 A6 R8 R17 D3 R10 1 0.16758 0.15588 -0.15365 0.15360 -0.13786 Angle between quadratic step and forces= 75.13 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028463 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 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R2 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R3 2.60739 -0.00003 0.00000 -0.00002 -0.00002 2.60738 R4 3.99638 0.00001 0.00000 -0.00012 -0.00012 3.99626 R5 4.40756 0.00001 0.00000 0.00083 0.00083 4.40839 R6 4.29871 0.00001 0.00000 0.00116 0.00116 4.29987 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.66654 0.00004 0.00000 0.00006 0.00006 2.66661 R9 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R10 2.60744 -0.00005 0.00000 -0.00006 -0.00006 2.60738 R11 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R12 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R13 3.99626 0.00002 0.00000 0.00000 0.00000 3.99626 R14 4.40833 0.00000 0.00000 0.00005 0.00005 4.40839 R15 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R16 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R17 2.61117 -0.00003 0.00000 -0.00003 -0.00003 2.61114 R18 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R19 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 A1 1.97859 0.00000 0.00000 0.00003 0.00003 1.97862 A2 2.12529 0.00000 0.00000 -0.00008 -0.00008 2.12521 A3 2.11115 0.00000 0.00000 -0.00003 -0.00003 2.11113 A4 1.78164 0.00000 0.00000 -0.00029 -0.00029 1.78134 A5 1.74400 0.00000 0.00000 0.00001 0.00001 1.74401 A6 1.42025 0.00000 0.00000 -0.00031 -0.00031 1.41994 A7 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A8 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A9 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A10 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A11 2.10689 0.00000 0.00000 -0.00005 -0.00005 2.10684 A12 2.09682 0.00000 0.00000 0.00004 0.00004 2.09686 A13 2.12519 0.00000 0.00000 0.00002 0.00002 2.12521 A14 2.11111 0.00000 0.00000 0.00002 0.00002 2.11113 A15 1.74405 0.00000 0.00000 -0.00004 -0.00004 1.74401 A16 1.97865 0.00000 0.00000 -0.00003 -0.00003 1.97862 A17 1.78134 0.00000 0.00000 0.00001 0.00001 1.78134 A18 1.56371 0.00000 0.00000 0.00030 0.00030 1.56401 A19 1.57212 0.00000 0.00000 -0.00004 -0.00004 1.57209 A20 1.91791 0.00000 0.00000 -0.00001 -0.00001 1.91790 A21 2.04312 0.00000 0.00000 -0.00016 -0.00016 2.04297 A22 1.72095 0.00000 0.00000 0.00018 0.00018 1.72113 A23 1.99334 0.00000 0.00000 -0.00009 -0.00009 1.99325 A24 2.11017 0.00000 0.00000 -0.00004 -0.00004 2.11013 A25 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A26 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A27 1.57187 0.00000 0.00000 0.00022 0.00022 1.57209 A28 1.56404 0.00000 0.00000 -0.00003 -0.00003 1.56401 A29 1.72130 0.00000 0.00000 -0.00017 -0.00017 1.72113 A30 2.04272 0.00000 0.00000 0.00025 0.00025 2.04296 A31 1.28221 0.00000 0.00000 0.00014 0.00014 1.28235 A32 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A33 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A34 1.99335 0.00000 0.00000 -0.00010 -0.00010 1.99325 D1 -1.38485 0.00000 0.00000 -0.00008 -0.00008 -1.38493 D2 2.14200 0.00000 0.00000 0.00014 0.00014 2.14214 D3 2.73982 0.00000 0.00000 -0.00028 -0.00028 2.73953 D4 -0.58388 0.00000 0.00000 -0.00037 -0.00037 -0.58425 D5 0.01225 0.00000 0.00000 -0.00006 -0.00006 0.01219 D6 2.97174 0.00000 0.00000 -0.00014 -0.00014 2.97159 D7 -1.91902 0.00000 0.00000 0.00030 0.00030 -1.91871 D8 1.04047 0.00000 0.00000 0.00022 0.00022 1.04069 D9 1.04930 0.00000 0.00000 0.00041 0.00041 1.04971 D10 -0.94404 0.00000 0.00000 0.00050 0.00050 -0.94354 D11 -3.08834 0.00000 0.00000 0.00049 0.00049 -3.08785 D12 -3.05472 0.00000 0.00000 0.00028 0.00028 -3.05445 D13 1.23513 0.00000 0.00000 0.00037 0.00037 1.23549 D14 -0.90918 0.00000 0.00000 0.00036 0.00036 -0.90882 D15 2.15262 0.00000 0.00000 0.00041 0.00041 2.15304 D16 -2.96227 0.00000 0.00000 -0.00034 -0.00034 -2.96261 D17 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D18 0.00042 0.00000 0.00000 -0.00042 -0.00042 0.00000 D19 2.96307 0.00000 0.00000 -0.00046 -0.00046 2.96261 D20 0.58409 0.00000 0.00000 0.00016 0.00016 0.58425 D21 -2.97176 0.00000 0.00000 0.00016 0.00016 -2.97159 D22 -1.04084 0.00001 0.00000 0.00015 0.00015 -1.04069 D23 -2.73965 0.00000 0.00000 0.00012 0.00012 -2.73953 D24 -0.01231 0.00000 0.00000 0.00012 0.00012 -0.01219 D25 1.91860 0.00000 0.00000 0.00011 0.00011 1.91871 D26 0.90837 0.00000 0.00000 0.00045 0.00045 0.90882 D27 -1.23584 0.00000 0.00000 0.00035 0.00035 -1.23549 D28 3.05399 0.00000 0.00000 0.00046 0.00046 3.05444 D29 3.08740 0.00000 0.00000 0.00045 0.00045 3.08785 D30 0.94318 0.00000 0.00000 0.00035 0.00035 0.94354 D31 -1.05017 0.00000 0.00000 0.00046 0.00046 -1.04971 D32 0.00051 0.00000 0.00000 -0.00051 -0.00051 0.00000 D33 -0.45637 0.00000 0.00000 -0.00041 -0.00041 -0.45678 D34 1.78870 0.00000 0.00000 -0.00023 -0.00023 1.78847 D35 -1.77995 0.00000 0.00000 -0.00048 -0.00048 -1.78043 D36 0.45728 0.00000 0.00000 -0.00050 -0.00050 0.45678 D37 0.00041 0.00000 0.00000 -0.00041 -0.00041 0.00000 D38 2.24547 0.00000 0.00000 -0.00022 -0.00022 2.24525 D39 -1.32318 0.00000 0.00000 -0.00047 -0.00047 -1.32365 D40 1.78058 0.00000 0.00000 -0.00016 -0.00016 1.78043 D41 1.32371 0.00000 0.00000 -0.00006 -0.00006 1.32365 D42 -2.71441 0.00000 0.00000 0.00012 0.00012 -2.71429 D43 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D44 -1.78800 0.00000 0.00000 -0.00046 -0.00046 -1.78847 D45 -2.24488 0.00000 0.00000 -0.00037 -0.00037 -2.24525 D46 0.00019 0.00000 0.00000 -0.00018 -0.00018 0.00000 D47 2.71473 0.00000 0.00000 -0.00044 -0.00044 2.71429 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001095 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-2.817870D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1148 -DE/DX = 0.0 ! ! R5 R(2,11) 2.3324 -DE/DX = 0.0 ! ! R6 R(2,12) 2.2748 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R13 R(8,14) 2.1147 -DE/DX = 0.0 ! ! R14 R(9,14) 2.3328 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3648 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7699 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9602 -DE/DX = 0.0 ! ! A4 A(3,1,11) 102.0802 -DE/DX = 0.0 ! ! A5 A(4,1,11) 99.9236 -DE/DX = 0.0 ! ! A6 A(1,2,12) 81.3743 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1402 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7137 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3428 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3414 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7159 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1389 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7642 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9577 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9267 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3684 -DE/DX = 0.0 ! ! A17 A(10,8,14) 102.063 -DE/DX = 0.0 ! ! A18 A(1,11,12) 89.5939 -DE/DX = 0.0 ! ! A19 A(1,11,13) 90.0759 -DE/DX = 0.0 ! ! A20 A(1,11,14) 109.8882 -DE/DX = 0.0 ! ! A21 A(2,11,13) 117.0623 -DE/DX = 0.0 ! ! A22 A(2,11,14) 98.6033 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2097 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9037 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6486 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.8874 -DE/DX = 0.0 ! ! A27 A(8,14,15) 90.0614 -DE/DX = 0.0 ! ! A28 A(8,14,16) 89.6127 -DE/DX = 0.0 ! ! A29 A(9,14,11) 98.6234 -DE/DX = 0.0 ! ! A30 A(9,14,15) 117.039 -DE/DX = 0.0 ! ! A31 A(9,14,16) 73.4653 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6497 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9005 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2106 -DE/DX = 0.0 ! ! D1 D(3,1,2,12) -79.3463 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 122.7275 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 156.9799 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) -33.4541 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.7021 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 170.2681 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) -109.9515 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) 59.6145 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 60.1205 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -54.0893 -DE/DX = 0.0 ! ! D11 D(3,1,11,14) -176.949 -DE/DX = 0.0 ! ! D12 D(4,1,11,12) -175.0227 -DE/DX = 0.0 ! ! D13 D(4,1,11,13) 70.7675 -DE/DX = 0.0 ! ! D14 D(4,1,11,14) -52.0922 -DE/DX = 0.0 ! ! D15 D(1,2,11,12) 123.3362 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.7256 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0218 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0241 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.7715 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 33.4658 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -170.2692 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -59.6358 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -156.9706 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -0.7055 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 109.9279 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 52.0459 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -70.8085 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 174.9807 -DE/DX = 0.0 ! ! D29 D(10,8,14,11) 176.8949 -DE/DX = 0.0 ! ! D30 D(10,8,14,15) 54.0405 -DE/DX = 0.0 ! ! D31 D(10,8,14,16) -60.1703 -DE/DX = 0.0 ! ! D32 D(1,11,14,8) 0.029 -DE/DX = 0.0 ! ! D33 D(1,11,14,9) -26.1478 -DE/DX = 0.0 ! ! D34 D(1,11,14,15) 102.4847 -DE/DX = 0.0 ! ! D35 D(1,11,14,16) -101.9836 -DE/DX = 0.0 ! ! D36 D(2,11,14,8) 26.2002 -DE/DX = 0.0 ! ! D37 D(2,11,14,9) 0.0234 -DE/DX = 0.0 ! ! D38 D(2,11,14,15) 128.656 -DE/DX = 0.0 ! ! D39 D(2,11,14,16) -75.8124 -DE/DX = 0.0 ! ! D40 D(12,11,14,8) 102.02 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) 75.8432 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.5243 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0074 -DE/DX = 0.0 ! ! D44 D(13,11,14,8) -102.4451 -DE/DX = 0.0 ! ! D45 D(13,11,14,9) -128.6219 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0106 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 03 23:31:56 2018.