Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5240. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Mar-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\ts_pop_sat.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 2.72446 0.2322 0. H 2.88661 -0.32174 -0.91677 H 2.19555 -0.32171 0.76546 C 2.72826 1.61398 -0.00141 H 2.20202 2.17245 0.76251 H 2.89362 2.16441 -0.91974 C 5.44092 0.21127 -0.03198 C 5.44449 1.62241 -0.03167 H 6.02544 -0.30714 -0.79157 H 6.03182 2.13832 -0.79077 C 4.56579 2.32905 0.76349 H 4.45467 3.39976 0.65533 H 4.24914 1.95864 1.73352 C 4.55881 -0.49158 0.76274 H 4.44257 -1.56168 0.65361 H 4.24469 -0.12129 1.73367 Add virtual bond connecting atoms C11 and C4 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0828 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1143 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0828 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0834 calculate D2E/DX2 analytically ! ! R7 R(4,11) 2.1149 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.4111 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(7,14) 1.3797 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.3798 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0819 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0856 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.1907 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.667 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 90.0226 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9044 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 89.6359 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 109.8949 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.9121 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.6216 calculate D2E/DX2 analytically ! ! A9 A(1,4,11) 109.8847 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.216 calculate D2E/DX2 analytically ! ! A11 A(5,4,11) 89.5825 calculate D2E/DX2 analytically ! ! A12 A(6,4,11) 90.1243 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 118.3298 calculate D2E/DX2 analytically ! ! A14 A(8,7,14) 120.7234 calculate D2E/DX2 analytically ! ! A15 A(9,7,14) 120.1394 calculate D2E/DX2 analytically ! ! A16 A(7,8,10) 118.338 calculate D2E/DX2 analytically ! ! A17 A(7,8,11) 120.7079 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 120.1495 calculate D2E/DX2 analytically ! ! A19 A(4,11,8) 99.8887 calculate D2E/DX2 analytically ! ! A20 A(4,11,12) 102.0772 calculate D2E/DX2 analytically ! ! A21 A(4,11,13) 87.3848 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 120.9744 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 121.7341 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.3953 calculate D2E/DX2 analytically ! ! A25 A(1,14,7) 99.9335 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 102.0628 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 87.4123 calculate D2E/DX2 analytically ! ! A28 A(7,14,15) 120.9596 calculate D2E/DX2 analytically ! ! A29 A(7,14,16) 121.762 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.3594 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 155.4963 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0059 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,11) -102.5253 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -0.0342 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -155.5364 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,11) 101.9441 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) -102.0833 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) 102.4144 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,11) -0.105 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,7) 70.8749 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -53.9786 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -167.3198 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,7) -174.934 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) 60.2124 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) -53.1288 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,7) -51.9833 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) -176.8369 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) 69.822 calculate D2E/DX2 analytically ! ! D19 D(1,4,11,8) 52.1675 calculate D2E/DX2 analytically ! ! D20 D(1,4,11,12) 177.0252 calculate D2E/DX2 analytically ! ! D21 D(1,4,11,13) -69.6021 calculate D2E/DX2 analytically ! ! D22 D(5,4,11,8) 175.1014 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,12) -60.0408 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,13) 53.3318 calculate D2E/DX2 analytically ! ! D25 D(6,4,11,8) -70.6828 calculate D2E/DX2 analytically ! ! D26 D(6,4,11,12) 54.1749 calculate D2E/DX2 analytically ! ! D27 D(6,4,11,13) 167.5476 calculate D2E/DX2 analytically ! ! D28 D(9,7,8,10) -0.0186 calculate D2E/DX2 analytically ! ! D29 D(9,7,8,11) 169.7242 calculate D2E/DX2 analytically ! ! D30 D(14,7,8,10) -169.7432 calculate D2E/DX2 analytically ! ! D31 D(14,7,8,11) -0.0004 calculate D2E/DX2 analytically ! ! D32 D(8,7,14,1) 59.6247 calculate D2E/DX2 analytically ! ! D33 D(8,7,14,15) 170.2634 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,16) -33.5004 calculate D2E/DX2 analytically ! ! D35 D(9,7,14,1) -109.9146 calculate D2E/DX2 analytically ! ! D36 D(9,7,14,15) 0.7241 calculate D2E/DX2 analytically ! ! D37 D(9,7,14,16) 156.9603 calculate D2E/DX2 analytically ! ! D38 D(7,8,11,4) -59.6417 calculate D2E/DX2 analytically ! ! D39 D(7,8,11,12) -170.2727 calculate D2E/DX2 analytically ! ! D40 D(7,8,11,13) 33.4166 calculate D2E/DX2 analytically ! ! D41 D(10,8,11,4) 109.9158 calculate D2E/DX2 analytically ! ! D42 D(10,8,11,12) -0.7151 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,13) -157.0259 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.724458 0.232198 0.000000 2 1 0 2.886605 -0.321736 -0.916773 3 1 0 2.195552 -0.321707 0.765456 4 6 0 2.728260 1.613977 -0.001410 5 1 0 2.202019 2.172451 0.762509 6 1 0 2.893620 2.164409 -0.919740 7 6 0 5.440923 0.211274 -0.031977 8 6 0 5.444493 1.622411 -0.031669 9 1 0 6.025444 -0.307143 -0.791568 10 1 0 6.031823 2.138324 -0.790774 11 6 0 4.565787 2.329052 0.763485 12 1 0 4.454674 3.399759 0.655330 13 1 0 4.249138 1.958636 1.733516 14 6 0 4.558806 -0.491576 0.762741 15 1 0 4.442570 -1.561682 0.653614 16 1 0 4.244694 -0.121291 1.733667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083332 0.000000 3 H 1.082809 1.818639 0.000000 4 C 1.381785 2.147079 2.149124 0.000000 5 H 2.149173 3.083766 2.494168 1.082772 0.000000 6 H 2.146620 2.486157 3.083498 1.083351 1.818884 7 C 2.716734 2.755268 3.384140 3.054022 3.868840 8 C 3.054879 3.332553 3.869189 2.716415 3.383327 9 H 3.437147 3.141369 4.134321 3.896983 4.814781 10 H 3.898372 3.995018 4.815660 3.436796 4.132947 11 C 2.893130 3.559438 3.555916 2.114924 2.368950 12 H 3.668317 4.333575 4.354890 2.569208 2.567533 13 H 2.882762 3.752416 3.217813 2.332773 2.275800 14 C 2.114345 2.376104 2.369353 2.892780 3.556893 15 H 2.568487 2.534681 2.568878 3.667796 4.356108 16 H 2.332739 2.984865 2.275210 2.884652 3.221323 6 7 8 9 10 6 H 0.000000 7 C 3.330407 0.000000 8 C 2.754884 1.411142 0.000000 9 H 3.991656 1.089679 2.153632 0.000000 10 H 3.140960 2.153708 1.089662 2.445475 0.000000 11 C 2.378339 2.425615 1.379759 3.390916 2.145078 12 H 2.538469 3.407567 2.147248 4.278078 2.483915 13 H 2.986560 2.755103 2.158193 3.829500 3.095528 14 C 3.557786 1.379748 2.425793 2.144975 3.391100 15 H 4.331102 2.147118 3.407625 2.483528 4.278087 16 H 3.753717 2.158486 2.756161 3.095549 3.830469 11 12 13 14 15 11 C 0.000000 12 H 1.081877 0.000000 13 H 1.085557 1.811509 0.000000 14 C 2.820637 3.894210 2.653646 0.000000 15 H 3.894235 4.961456 3.687308 1.081918 0.000000 16 H 2.654908 3.688454 2.079932 1.085576 1.811186 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 1.458205 0.687455 -0.253310 2 1 0 1.296058 1.241389 -1.170083 3 1 0 1.987111 1.241360 0.512146 4 6 0 1.454403 -0.694324 -0.254720 5 1 0 1.980644 -1.252798 0.509199 6 1 0 1.289043 -1.244756 -1.173050 7 6 0 -1.258260 0.708379 -0.285287 8 6 0 -1.261830 -0.702758 -0.284979 9 1 0 -1.842781 1.226796 -1.044878 10 1 0 -1.849160 -1.218671 -1.044084 11 6 0 -0.383124 -1.409399 0.510175 12 1 0 -0.272011 -2.480106 0.402020 13 1 0 -0.066475 -1.038983 1.480206 14 6 0 -0.376143 1.411229 0.509431 15 1 0 -0.259907 2.481335 0.400304 16 1 0 -0.062031 1.040944 1.480357 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988137 3.8668679 2.4559297 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.755608113716 1.299101819522 -0.478686403478 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 2.449194605735 2.345885350419 -2.211136299502 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 3.755095519048 2.345830654043 0.967815803296 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 2.748423586272 -1.312082067232 -0.481350917326 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 3.742875041575 -2.367444899092 0.962246780382 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 H6 Shell 6 S 6 bf 12 - 12 2.435938557115 -2.352247827297 -2.216743116938 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 C7 Shell 7 SP 6 bf 13 - 16 -2.377766789053 1.338642033701 -0.539114176030 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 C8 Shell 8 SP 6 bf 17 - 20 -2.384512895544 -1.328020432826 -0.538532140381 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 -3.482351477254 2.318308096943 -1.974533139034 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 -3.494405666274 -2.302954801041 -1.973032696485 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 -0.723999096155 -2.663378262716 0.964091153088 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 -0.514025792610 -4.686721244287 0.759707823186 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 -0.125619262550 -1.963393419052 2.797184083497 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 -0.710807349376 2.666836181101 0.962685196845 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 -0.491153306244 4.689043472035 0.756465053142 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -0.117221637696 1.967098988022 2.797469432143 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 144.0495109656 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=895124. 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) = 0.112860381779 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -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 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=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.62D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.64D-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 -- -1.05769 -0.95264 -0.92623 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61928 -0.58825 -0.53046 -0.51234 Alpha occ. eigenvalues -- -0.50178 -0.46229 -0.46104 -0.44024 -0.42924 Alpha occ. eigenvalues -- -0.32757 -0.32532 Alpha virt. eigenvalues -- 0.01733 0.03067 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21630 0.21821 0.22492 Alpha virt. eigenvalues -- 0.22900 0.23495 0.23825 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05769 -0.95264 -0.92623 -0.80597 -0.75184 1 1 C 1S 0.27708 0.50629 0.11889 -0.12770 0.40907 2 1PX -0.04614 0.04442 -0.03270 -0.05715 0.03774 3 1PY -0.06271 -0.14403 0.08545 0.08345 0.27839 4 1PZ 0.01248 -0.00523 0.01094 0.06224 -0.00294 5 2 H 1S 0.11896 0.19670 0.08199 -0.05916 0.27205 6 3 H 1S 0.11322 0.21076 0.07910 -0.01885 0.28973 7 4 C 1S 0.27702 0.50605 -0.11987 -0.12832 -0.40895 8 1PX -0.04576 0.04530 0.03296 -0.05757 -0.03618 9 1PY 0.06299 0.14398 0.08492 -0.08283 0.27848 10 1PZ 0.01264 -0.00499 -0.01092 0.06220 0.00345 11 5 H 1S 0.11319 0.21060 -0.07959 -0.01921 -0.28973 12 6 H 1S 0.11891 0.19657 -0.08219 -0.05971 -0.27183 13 7 C 1S 0.42076 -0.30380 0.28801 -0.26980 -0.18298 14 1PX 0.08902 0.01611 0.08360 0.15032 0.01553 15 1PY -0.06869 0.06956 0.20447 0.20350 -0.12136 16 1PZ 0.05902 -0.01157 0.06467 0.17737 -0.00886 17 8 C 1S 0.42073 -0.30426 -0.28767 -0.26947 0.18340 18 1PX 0.08936 0.01561 -0.08262 0.14936 -0.01653 19 1PY 0.06831 -0.06931 0.20482 -0.20439 -0.12090 20 1PZ 0.05899 -0.01166 -0.06475 0.17751 0.00857 21 9 H 1S 0.13873 -0.12353 0.13525 -0.18318 -0.11890 22 10 H 1S 0.13870 -0.12374 -0.13509 -0.18300 0.11927 23 11 C 1S 0.34932 -0.08976 -0.47046 0.36882 0.04109 24 1PX -0.04121 0.11774 0.05595 0.05817 -0.16469 25 1PY 0.09858 -0.04009 0.01095 -0.08500 0.02348 26 1PZ -0.05787 0.03553 0.05758 0.12101 -0.05073 27 12 H 1S 0.12141 -0.01650 -0.22673 0.21658 -0.00748 28 13 H 1S 0.16159 -0.00793 -0.17518 0.23629 -0.03408 29 14 C 1S 0.34941 -0.08890 0.47070 0.36850 -0.04168 30 1PX -0.04167 0.11792 -0.05608 0.05874 0.16486 31 1PY -0.09837 0.03955 0.01124 0.08484 0.02265 32 1PZ -0.05783 0.03541 -0.05759 0.12108 0.05061 33 15 H 1S 0.12148 -0.01609 0.22686 0.21643 0.00718 34 16 H 1S 0.16154 -0.00762 0.17528 0.23627 0.03375 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61928 -0.58825 -0.53046 -0.51234 1 1 C 1S 0.14376 -0.01036 -0.00307 -0.02084 0.02217 2 1PX 0.03219 -0.00585 0.20033 -0.10938 -0.11712 3 1PY 0.09343 -0.09589 0.04366 0.19124 -0.56104 4 1PZ -0.04937 0.13627 0.42621 -0.22186 -0.03021 5 2 H 1S 0.12451 -0.11924 -0.24205 0.19868 -0.17029 6 3 H 1S 0.07772 0.02123 0.28215 -0.07468 -0.25496 7 4 C 1S -0.14374 -0.01031 -0.00297 -0.02067 0.02201 8 1PX -0.03144 -0.00536 0.20020 -0.11038 -0.11420 9 1PY 0.09381 0.09560 -0.04574 -0.19022 0.56178 10 1PZ 0.05009 0.13620 0.42609 -0.22222 -0.02945 11 5 H 1S -0.07752 0.02103 0.28220 -0.07450 -0.25541 12 6 H 1S -0.12491 -0.11899 -0.24210 0.19877 -0.16987 13 7 C 1S 0.28064 -0.00150 0.02505 -0.01990 -0.01975 14 1PX -0.06994 0.12942 -0.20769 -0.18727 -0.13990 15 1PY 0.16658 -0.29754 -0.03759 -0.28562 0.05563 16 1PZ -0.11742 0.23184 -0.13222 -0.16031 -0.07068 17 8 C 1S -0.28061 -0.00124 0.02507 -0.01997 -0.01982 18 1PX 0.07091 0.13085 -0.20755 -0.18555 -0.14058 19 1PY 0.16668 0.29686 0.03855 0.28656 -0.05500 20 1PZ 0.11747 0.23149 -0.13246 -0.16008 -0.07111 21 9 H 1S 0.25952 -0.24402 0.13821 0.04742 0.10205 22 10 H 1S -0.25973 -0.24373 0.13836 0.04706 0.10243 23 11 C 1S 0.23975 -0.06036 -0.00934 -0.00407 0.02872 24 1PX 0.14966 0.01629 0.08302 0.24076 0.00971 25 1PY -0.11926 0.34642 -0.09893 -0.04838 -0.04953 26 1PZ 0.25312 0.15506 0.15861 0.30696 0.14776 27 12 H 1S 0.18734 -0.26333 0.05777 0.03520 0.03429 28 13 H 1S 0.24389 0.14801 0.10440 0.23700 0.10507 29 14 C 1S -0.23988 -0.05995 -0.00910 -0.00435 0.02884 30 1PX -0.15006 0.01467 0.08319 0.24103 0.00968 31 1PY -0.11911 -0.34611 0.09850 0.04798 0.04864 32 1PZ -0.25300 0.15569 0.15905 0.30674 0.14790 33 15 H 1S -0.18759 -0.26300 0.05769 0.03542 0.03360 34 16 H 1S -0.24389 0.14821 0.10483 0.23669 0.10543 11 12 13 14 15 O O O O O Eigenvalues -- -0.50178 -0.46229 -0.46104 -0.44024 -0.42924 1 1 C 1S -0.02235 -0.01007 0.00123 0.00359 0.00028 2 1PX -0.00031 -0.30519 -0.11481 0.16753 0.15883 3 1PY -0.00417 -0.03347 0.00281 -0.10904 0.00016 4 1PZ -0.04512 0.18561 -0.27258 -0.05020 0.37574 5 2 H 1S 0.02406 -0.08878 0.20108 -0.03066 -0.27941 6 3 H 1S -0.03509 -0.02801 -0.20517 -0.00954 0.28247 7 4 C 1S 0.02236 -0.01003 -0.00096 0.00358 -0.00038 8 1PX 0.00017 -0.30140 0.12360 0.16885 -0.15826 9 1PY -0.00288 0.03473 0.00082 0.10822 0.00180 10 1PZ 0.04574 0.19362 0.26718 -0.04817 -0.37566 11 5 H 1S 0.03476 -0.02198 0.20578 -0.00815 -0.28220 12 6 H 1S -0.02485 -0.09461 -0.19860 -0.03203 0.27938 13 7 C 1S -0.06369 -0.02406 -0.06525 0.04702 -0.02019 14 1PX -0.14276 0.28781 0.24685 -0.04361 0.14720 15 1PY 0.00464 -0.18578 -0.02343 -0.38707 0.00408 16 1PZ -0.20155 -0.27312 0.21066 0.19804 0.13804 17 8 C 1S 0.06358 -0.02219 0.06590 0.04695 0.02036 18 1PX 0.14276 0.28162 -0.25525 -0.04085 -0.14713 19 1PY 0.00351 0.18343 -0.02731 0.38734 0.00673 20 1PZ 0.20120 -0.27914 -0.20273 0.19864 -0.13733 21 9 H 1S 0.12714 -0.05819 -0.27178 -0.22210 -0.16253 22 10 H 1S -0.12683 -0.05051 0.27331 -0.22295 0.16141 23 11 C 1S 0.05073 0.00617 -0.05274 0.00578 -0.01046 24 1PX -0.08624 0.31433 0.10954 -0.07522 0.10610 25 1PY 0.48494 -0.04705 0.01203 -0.32977 0.05581 26 1PZ 0.11729 -0.22221 0.29785 -0.03787 0.23659 27 12 H 1S -0.34730 0.08411 -0.05498 0.26977 -0.06173 28 13 H 1S 0.18674 -0.08848 0.20172 -0.15910 0.18410 29 14 C 1S -0.05071 0.00785 0.05254 0.00571 0.01055 30 1PX 0.08867 0.31154 -0.11799 -0.07295 -0.10595 31 1PY 0.48447 0.04529 0.01094 0.33001 0.05801 32 1PZ -0.11782 -0.23020 -0.29144 -0.03702 -0.23705 33 15 H 1S 0.34737 0.08543 0.05260 0.26963 0.06335 34 16 H 1S -0.18669 -0.09390 -0.19912 -0.15805 -0.18501 16 17 18 19 20 O O V V V Eigenvalues -- -0.32757 -0.32532 0.01733 0.03067 0.09826 1 1 C 1S 0.02458 -0.07542 -0.04520 -0.07017 0.05848 2 1PX 0.22454 0.47400 0.21294 0.48737 -0.34846 3 1PY 0.02084 -0.10139 -0.04252 -0.07146 0.05710 4 1PZ -0.11163 -0.18432 -0.09036 -0.19722 0.14651 5 2 H 1S 0.07547 -0.02459 -0.04294 0.03118 -0.00189 6 3 H 1S 0.05195 -0.01077 -0.04859 0.04292 0.00086 7 4 C 1S -0.02656 -0.07484 -0.04552 0.07007 -0.05850 8 1PX -0.21137 0.48051 0.21529 -0.48688 0.34846 9 1PY 0.02455 0.09859 0.04180 -0.06912 0.05551 10 1PZ 0.10636 -0.18725 -0.09141 0.19684 -0.14651 11 5 H 1S -0.05242 -0.00937 -0.04854 -0.04320 -0.00075 12 6 H 1S -0.07590 -0.02243 -0.04255 -0.03135 0.00200 13 7 C 1S -0.00053 -0.00640 0.00433 -0.01682 -0.05371 14 1PX -0.20183 0.34474 -0.22950 0.34324 0.30379 15 1PY 0.03555 -0.02333 0.04799 -0.01016 -0.00379 16 1PZ 0.24992 -0.30000 0.20946 -0.29194 -0.29842 17 8 C 1S 0.00037 -0.00635 0.00423 0.01677 0.05372 18 1PX 0.21147 0.33899 -0.22838 -0.34423 -0.30368 19 1PY 0.03501 0.02044 -0.04673 -0.00843 -0.00208 20 1PZ -0.25815 -0.29301 0.20847 0.29289 0.29845 21 9 H 1S -0.05366 0.00736 0.03353 0.01109 0.00103 22 10 H 1S 0.05375 0.00591 0.03350 -0.01090 -0.00107 23 11 C 1S 0.05806 0.04365 0.08125 -0.01806 0.04913 24 1PX 0.46883 0.02888 0.48014 0.03125 0.34811 25 1PY 0.15921 0.03596 0.14334 -0.00622 0.09716 26 1PZ -0.26400 0.04608 -0.28385 -0.02212 -0.18001 27 12 H 1S -0.04139 -0.00811 -0.00710 -0.00188 0.02126 28 13 H 1S 0.00796 0.09686 -0.01180 -0.07270 -0.01726 29 14 C 1S -0.05697 0.04528 0.08132 0.01839 -0.04933 30 1PX -0.46710 0.04150 0.47954 -0.02923 -0.34794 31 1PY 0.16073 -0.04051 -0.14593 -0.00666 0.09917 32 1PZ 0.26473 0.03890 -0.28337 0.02091 0.17979 33 15 H 1S 0.04119 -0.00925 -0.00711 0.00185 -0.02127 34 16 H 1S -0.00522 0.09715 -0.01219 0.07277 0.01734 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19365 0.20969 0.21010 0.21630 1 1 C 1S -0.01086 0.00307 -0.20414 -0.03351 0.01631 2 1PX 0.00030 -0.01138 0.07715 -0.16903 -0.00032 3 1PY 0.02361 0.00213 0.62753 0.00663 0.01663 4 1PZ -0.00048 -0.00454 -0.00816 -0.40032 -0.04749 5 2 H 1S -0.00333 -0.00756 -0.15058 -0.37290 -0.06339 6 3 H 1S -0.00907 0.00527 -0.18285 0.40493 0.02753 7 4 C 1S 0.01090 0.00312 0.20601 -0.01622 0.01620 8 1PX -0.00016 -0.01148 -0.05889 -0.17491 -0.00050 9 1PY 0.02360 -0.00159 0.62622 0.04921 -0.01583 10 1PZ 0.00047 -0.00456 0.04405 -0.39751 -0.04761 11 5 H 1S 0.00908 0.00552 0.14751 0.41908 0.02799 12 6 H 1S 0.00323 -0.00741 0.18240 -0.35802 -0.06308 13 7 C 1S -0.14351 0.07206 0.00531 0.02414 -0.24135 14 1PX 0.05836 0.29670 0.00637 0.00128 -0.07165 15 1PY 0.56913 0.06194 -0.03768 0.01543 -0.15007 16 1PZ 0.04698 0.29523 -0.00661 0.00415 -0.06897 17 8 C 1S 0.14350 0.07221 -0.00713 0.02385 -0.24271 18 1PX -0.05581 0.29640 -0.00682 0.00097 -0.07307 19 1PY 0.56942 -0.06266 -0.03633 -0.01892 0.15140 20 1PZ -0.04757 0.29522 0.00609 0.00490 -0.07056 21 9 H 1S -0.11096 0.31064 0.01515 -0.02009 0.16635 22 10 H 1S 0.11056 0.31079 -0.01383 -0.02135 0.16574 23 11 C 1S 0.03959 -0.14387 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0.00168 -0.38460 0.00047 -0.43390 28 13 H 1S 0.20291 -0.31432 -0.32115 -0.00285 -0.02508 29 14 C 1S -0.21396 -0.16681 0.39956 0.00774 -0.18699 30 1PX 0.23239 -0.01917 0.04615 -0.01070 -0.05121 31 1PY 0.03993 0.11502 0.14266 0.01514 -0.36993 32 1PZ 0.34114 -0.15113 0.14491 0.01115 0.00868 33 15 H 1S 0.14734 -0.00070 -0.38435 0.00047 0.43477 34 16 H 1S -0.20033 0.31377 -0.32118 0.00337 0.02416 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24445 0.24462 0.24928 1 1 C 1S -0.04450 0.10133 -0.36094 -0.06483 2 1PX -0.00376 -0.16485 -0.05009 0.01035 3 1PY -0.03291 -0.00924 -0.27302 -0.01630 4 1PZ 0.00738 -0.45004 0.05508 -0.00111 5 2 H 1S 0.04506 -0.41946 0.38171 0.05679 6 3 H 1S 0.04029 0.27668 0.32665 0.05597 7 4 C 1S -0.04521 -0.11403 -0.35747 0.06462 8 1PX -0.00373 0.16319 -0.05447 -0.01045 9 1PY 0.03317 -0.00156 0.27288 -0.01609 10 1PZ 0.00744 0.45211 0.03988 0.00106 11 5 H 1S 0.04101 -0.26529 0.33625 -0.05577 12 6 H 1S 0.04566 0.43309 0.36667 -0.05659 13 7 C 1S -0.29894 -0.01224 0.01779 0.06266 14 1PX 0.06726 -0.01091 -0.03815 -0.19772 15 1PY -0.24267 0.02404 0.01432 0.05244 16 1PZ 0.12821 -0.01451 -0.02822 -0.26133 17 8 C 1S -0.29743 0.01303 0.01699 -0.06273 18 1PX 0.06891 0.00971 -0.03885 0.19817 19 1PY 0.24420 0.02331 -0.01532 0.05169 20 1PZ 0.12839 0.01350 -0.02897 0.26142 21 9 H 1S 0.39640 -0.01191 -0.05084 -0.28365 22 10 H 1S 0.39647 0.00994 -0.05139 0.28386 23 11 C 1S 0.09302 0.00036 0.10167 -0.31168 24 1PX -0.12674 0.00540 0.04596 -0.02373 25 1PY -0.14439 -0.02406 0.01192 -0.09011 26 1PZ -0.22856 -0.00939 0.05684 -0.17360 27 12 H 1S -0.20069 -0.02514 -0.06097 0.10389 28 13 H 1S 0.17189 0.01380 -0.12848 0.38458 29 14 C 1S 0.09187 0.00280 0.10167 0.31160 30 1PX -0.12640 -0.00389 0.04622 0.02310 31 1PY 0.14228 -0.02461 -0.01063 -0.08950 32 1PZ -0.22879 0.01146 0.05661 0.17354 33 15 H 1S -0.19783 0.02347 -0.06234 -0.10424 34 16 H 1S 0.17204 -0.01818 -0.12782 -0.38420 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11899 2 1PX 0.01133 1.02290 3 1PY 0.05830 0.00962 1.02271 4 1PZ -0.00603 0.03893 -0.00833 1.11580 5 2 H 1S 0.55445 -0.14316 0.39769 -0.69467 0.85613 6 3 H 1S 0.55469 0.38486 0.39692 0.59568 -0.01056 7 4 C 1S 0.30557 -0.07538 -0.49410 0.02978 -0.00747 8 1PX -0.07255 0.66158 -0.05512 -0.22478 0.01680 9 1PY 0.49454 0.04847 -0.64641 -0.02039 -0.01209 10 1PZ 0.03084 -0.22467 0.01974 0.19353 0.00264 11 5 H 1S -0.00973 0.01909 0.01498 -0.01894 0.07689 12 6 H 1S -0.00743 0.01687 0.01195 0.00265 -0.02617 13 7 C 1S -0.00181 0.00222 -0.00069 0.00571 0.00072 14 1PX -0.02104 -0.00769 -0.02390 -0.00269 -0.02832 15 1PY 0.00435 -0.00045 0.00605 0.00785 0.00439 16 1PZ 0.02367 0.01323 0.02094 0.00322 0.02085 17 8 C 1S -0.00624 0.01333 -0.00016 -0.00549 0.00161 18 1PX -0.03932 0.21616 -0.02983 -0.08631 0.00244 19 1PY -0.00569 0.02260 -0.00574 -0.01085 -0.00100 20 1PZ 0.02946 -0.17239 0.02501 0.06737 -0.00101 21 9 H 1S 0.00421 -0.02532 0.00148 0.00861 0.00670 22 10 H 1S 0.00346 -0.00329 0.00007 0.00160 0.00308 23 11 C 1S -0.00428 0.03244 -0.00098 -0.01400 0.00884 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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 1PZ 1.05077 17 8 C 1S 0.00000 1.10057 18 1PX 0.00000 0.00000 1.00969 19 1PY 0.00000 0.00000 0.00000 0.99295 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05064 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 0.86250 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.12399 24 1PX 0.00000 0.00000 0.00000 0.98522 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08812 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 1.07110 27 12 H 1S 0.00000 0.86531 28 13 H 1S 0.00000 0.00000 0.85078 29 14 C 1S 0.00000 0.00000 0.00000 1.12395 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98512 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 1.08811 32 1PZ 0.00000 1.07122 33 15 H 1S 0.00000 0.00000 0.86534 34 16 H 1S 0.00000 0.00000 0.00000 0.85081 Gross orbital populations: 1 1 1 C 1S 1.11899 2 1PX 1.02290 3 1PY 1.02271 4 1PZ 1.11580 5 2 H 1S 0.85613 6 3 H 1S 0.86257 7 4 C 1S 1.11902 8 1PX 1.02284 9 1PY 1.02278 10 1PZ 1.11564 11 5 H 1S 0.86252 12 6 H 1S 0.85617 13 7 C 1S 1.10056 14 1PX 1.00947 15 1PY 0.99321 16 1PZ 1.05077 17 8 C 1S 1.10057 18 1PX 1.00969 19 1PY 0.99295 20 1PZ 1.05064 21 9 H 1S 0.86250 22 10 H 1S 0.86250 23 11 C 1S 1.12399 24 1PX 0.98522 25 1PY 1.08812 26 1PZ 1.07110 27 12 H 1S 0.86531 28 13 H 1S 0.85078 29 14 C 1S 1.12395 30 1PX 0.98512 31 1PY 1.08811 32 1PZ 1.07122 33 15 H 1S 0.86534 34 16 H 1S 0.85081 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280411 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856126 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862566 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280278 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862524 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856166 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.154002 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153859 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862499 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862499 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268427 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865306 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 H 0.000000 0.000000 0.000000 0.000000 7 C 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 0.850784 0.000000 0.000000 0.000000 14 C 0.000000 4.268405 0.000000 0.000000 15 H 0.000000 0.000000 0.865340 0.000000 16 H 0.000000 0.000000 0.000000 0.850807 Mulliken charges: 1 1 C -0.280411 2 H 0.143874 3 H 0.137434 4 C -0.280278 5 H 0.137476 6 H 0.143834 7 C -0.154002 8 C -0.153859 9 H 0.137501 10 H 0.137501 11 C -0.268427 12 H 0.134694 13 H 0.149216 14 C -0.268405 15 H 0.134660 16 H 0.149193 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000897 4 C 0.001032 7 C -0.016502 8 C -0.016358 11 C 0.015483 14 C 0.015447 APT charges: 1 1 C -0.280411 2 H 0.143874 3 H 0.137434 4 C -0.280278 5 H 0.137476 6 H 0.143834 7 C -0.154002 8 C -0.153859 9 H 0.137501 10 H 0.137501 11 C -0.268427 12 H 0.134694 13 H 0.149216 14 C -0.268405 15 H 0.134660 16 H 0.149193 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000897 4 C 0.001032 7 C -0.016502 8 C -0.016358 11 C 0.015483 14 C 0.015447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0006 Z= 0.1476 Tot= 0.5518 N-N= 1.440495109656D+02 E-N=-2.461488488395D+02 KE=-2.102712968186D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057686 -1.075232 2 O -0.952644 -0.971414 3 O -0.926229 -0.941267 4 O -0.805972 -0.818332 5 O -0.751837 -0.777565 6 O -0.656488 -0.680194 7 O -0.619280 -0.613107 8 O -0.588251 -0.586485 9 O -0.530465 -0.499577 10 O -0.512343 -0.489805 11 O -0.501775 -0.505171 12 O -0.462287 -0.453824 13 O -0.461037 -0.480580 14 O -0.440240 -0.447731 15 O -0.429244 -0.457696 16 O -0.327568 -0.360872 17 O -0.325315 -0.354715 18 V 0.017326 -0.260063 19 V 0.030665 -0.254562 20 V 0.098260 -0.218326 21 V 0.184943 -0.168047 22 V 0.193649 -0.188150 23 V 0.209694 -0.151861 24 V 0.210099 -0.236909 25 V 0.216304 -0.211569 26 V 0.218214 -0.178866 27 V 0.224924 -0.243733 28 V 0.229002 -0.244549 29 V 0.234954 -0.245870 30 V 0.238250 -0.189025 31 V 0.239722 -0.207091 32 V 0.244454 -0.201760 33 V 0.244615 -0.228604 34 V 0.249280 -0.209624 Total kinetic energy from orbitals=-2.102712968186D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.472 0.025 60.151 7.642 -0.018 24.975 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 0.000023155 -0.000021505 0.000027874 2 1 -0.000032080 0.000030665 -0.000028046 3 1 -0.000004930 0.000014051 0.000004889 4 6 -0.000028739 -0.000036422 -0.000035037 5 1 -0.000005568 -0.000002912 -0.000001208 6 1 0.000018518 0.000032653 0.000030358 7 6 0.000030744 0.000035382 -0.000058233 8 6 0.000010208 -0.000020559 -0.000002097 9 1 0.000008119 -0.000008876 0.000008781 10 1 0.000005603 0.000007943 0.000009257 11 6 -0.000017788 -0.000081564 -0.000040994 12 1 -0.000002350 -0.000001346 0.000003044 13 1 -0.000005743 0.000051756 0.000034254 14 6 0.000003718 0.000001072 0.000054787 15 1 0.000000839 -0.000007018 -0.000005052 16 1 -0.000003706 0.000006681 -0.000002578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081564 RMS 0.000026124 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042078 RMS 0.000013663 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10199 0.00172 0.00750 0.00995 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02700 0.02799 Eigenvalues --- 0.03031 0.03066 0.03218 0.04148 0.04158 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06092 0.06242 0.07165 0.08997 0.10733 Eigenvalues --- 0.11016 0.12595 0.13264 0.25790 0.25892 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27570 0.27905 0.28108 0.40484 0.56165 Eigenvalues --- 0.56698 0.64381 Eigenvectors required to have negative eigenvalues: R7 R4 R3 R8 D1 1 0.59267 0.59259 -0.16026 0.15739 0.15639 D5 D34 D40 R10 R12 1 -0.15601 0.13980 -0.13967 -0.13644 -0.13638 RFO step: Lambda0=3.687918859D-10 Lambda=-4.04212903D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092595 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R2 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 R3 2.61120 -0.00002 0.00000 -0.00005 -0.00005 2.61114 R4 3.99553 0.00003 0.00000 0.00073 0.00073 3.99626 R5 2.04614 0.00000 0.00000 0.00005 0.00005 2.04619 R6 2.04724 -0.00001 0.00000 -0.00004 -0.00004 2.04720 R7 3.99663 -0.00001 0.00000 -0.00037 -0.00037 3.99626 R8 2.66667 -0.00003 0.00000 -0.00007 -0.00007 2.66661 R9 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05918 R10 2.60735 0.00004 0.00000 0.00003 0.00003 2.60738 R11 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R12 2.60737 0.00001 0.00000 0.00001 0.00001 2.60738 R13 2.04445 0.00000 0.00000 0.00008 0.00008 2.04454 R14 2.05141 0.00001 0.00000 0.00000 0.00000 2.05141 R15 2.04453 0.00001 0.00000 0.00001 0.00001 2.04454 R16 2.05144 0.00000 0.00000 -0.00003 -0.00003 2.05141 A1 1.99300 0.00002 0.00000 0.00024 0.00024 1.99325 A2 2.10604 -0.00002 0.00000 -0.00030 -0.00030 2.10574 A3 1.57119 0.00003 0.00000 0.00089 0.00089 1.57208 A4 2.11018 -0.00001 0.00000 -0.00005 -0.00005 2.11013 A5 1.56444 0.00001 0.00000 -0.00043 -0.00043 1.56401 A6 1.91803 -0.00001 0.00000 -0.00013 -0.00013 1.91790 A7 2.11031 0.00000 0.00000 -0.00018 -0.00018 2.11013 A8 2.10524 0.00002 0.00000 0.00050 0.00050 2.10574 A9 1.91785 -0.00001 0.00000 0.00005 0.00005 1.91790 A10 1.99344 -0.00001 0.00000 -0.00020 -0.00020 1.99325 A11 1.56351 0.00000 0.00000 0.00050 0.00050 1.56401 A12 1.57297 -0.00002 0.00000 -0.00088 -0.00088 1.57209 A13 2.06524 0.00002 0.00000 0.00021 0.00021 2.06545 A14 2.10702 -0.00003 0.00000 -0.00018 -0.00018 2.10684 A15 2.09683 0.00001 0.00000 0.00003 0.00003 2.09686 A16 2.06539 0.00001 0.00000 0.00007 0.00007 2.06545 A17 2.10675 -0.00001 0.00000 0.00009 0.00009 2.10684 A18 2.09700 0.00000 0.00000 -0.00015 -0.00015 2.09686 A19 1.74339 0.00003 0.00000 0.00062 0.00062 1.74401 A20 1.78158 -0.00001 0.00000 -0.00024 -0.00024 1.78134 A21 1.52515 0.00000 0.00000 0.00022 0.00022 1.52537 A22 2.11140 -0.00001 0.00000 -0.00028 -0.00028 2.11113 A23 2.12466 0.00002 0.00000 0.00055 0.00054 2.12521 A24 1.97912 -0.00002 0.00000 -0.00050 -0.00050 1.97862 A25 1.74417 0.00002 0.00000 -0.00016 -0.00016 1.74401 A26 1.78133 0.00000 0.00000 0.00001 0.00001 1.78134 A27 1.52563 -0.00001 0.00000 -0.00026 -0.00026 1.52537 A28 2.11114 -0.00001 0.00000 -0.00002 -0.00002 2.11113 A29 2.12515 0.00001 0.00000 0.00006 0.00006 2.12521 A30 1.97849 0.00000 0.00000 0.00012 0.00012 1.97862 D1 2.71392 -0.00002 0.00000 0.00036 0.00036 2.71429 D2 -0.00010 -0.00003 0.00000 0.00010 0.00010 0.00000 D3 -1.78940 -0.00002 0.00000 0.00093 0.00093 -1.78847 D4 -0.00060 0.00001 0.00000 0.00059 0.00059 0.00000 D5 -2.71462 -0.00001 0.00000 0.00033 0.00033 -2.71429 D6 1.77926 0.00000 0.00000 0.00116 0.00116 1.78042 D7 -1.78169 0.00000 0.00000 0.00126 0.00126 -1.78043 D8 1.78747 -0.00001 0.00000 0.00100 0.00100 1.78846 D9 -0.00183 0.00000 0.00000 0.00183 0.00183 0.00000 D10 1.23700 -0.00002 0.00000 -0.00151 -0.00151 1.23550 D11 -0.94211 -0.00001 0.00000 -0.00143 -0.00143 -0.94354 D12 -2.92028 -0.00001 0.00000 -0.00150 -0.00150 -2.92178 D13 -3.05317 0.00000 0.00000 -0.00127 -0.00127 -3.05444 D14 1.05091 0.00000 0.00000 -0.00119 -0.00119 1.04971 D15 -0.92727 0.00000 0.00000 -0.00126 -0.00126 -0.92853 D16 -0.90728 -0.00001 0.00000 -0.00154 -0.00154 -0.90882 D17 -3.08639 0.00000 0.00000 -0.00146 -0.00146 -3.08785 D18 1.21862 0.00000 0.00000 -0.00153 -0.00153 1.21709 D19 0.91049 0.00001 0.00000 -0.00167 -0.00167 0.90883 D20 3.08967 0.00001 0.00000 -0.00182 -0.00182 3.08786 D21 -1.21479 -0.00001 0.00000 -0.00229 -0.00229 -1.21708 D22 3.05610 0.00000 0.00000 -0.00165 -0.00165 3.05445 D23 -1.04791 0.00000 0.00000 -0.00179 -0.00179 -1.04970 D24 0.93082 -0.00002 0.00000 -0.00227 -0.00227 0.92854 D25 -1.23365 -0.00001 0.00000 -0.00184 -0.00184 -1.23549 D26 0.94553 -0.00001 0.00000 -0.00199 -0.00199 0.94354 D27 2.92426 -0.00003 0.00000 -0.00247 -0.00247 2.92179 D28 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 D29 2.96225 0.00000 0.00000 0.00037 0.00037 2.96261 D30 -2.96258 0.00000 0.00000 -0.00004 -0.00004 -2.96261 D31 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D32 1.04065 0.00000 0.00000 0.00004 0.00004 1.04069 D33 2.97166 0.00000 0.00000 -0.00006 -0.00006 2.97159 D34 -0.58469 0.00000 0.00000 0.00044 0.00044 -0.58425 D35 -1.91837 -0.00001 0.00000 -0.00034 -0.00034 -1.91871 D36 0.01264 0.00000 0.00000 -0.00045 -0.00045 0.01219 D37 2.73947 0.00000 0.00000 0.00006 0.00006 2.73953 D38 -1.04094 -0.00001 0.00000 0.00025 0.00025 -1.04069 D39 -2.97182 -0.00001 0.00000 0.00022 0.00022 -2.97159 D40 0.58323 0.00002 0.00000 0.00102 0.00102 0.58425 D41 1.91839 0.00000 0.00000 0.00032 0.00032 1.91871 D42 -0.01248 0.00000 0.00000 0.00029 0.00029 -0.01219 D43 -2.74062 0.00002 0.00000 0.00109 0.00109 -2.73953 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002921 0.001800 NO RMS Displacement 0.000926 0.001200 YES Predicted change in Energy=-2.019221D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.724522 0.232193 -0.000626 2 1 0 2.886800 -0.320546 -0.918095 3 1 0 2.195675 -0.322553 0.764246 4 6 0 2.727874 1.613946 -0.000731 5 1 0 2.201724 2.171367 0.764055 6 1 0 2.892834 2.165751 -0.918284 7 6 0 5.441171 0.210928 -0.031798 8 6 0 5.444593 1.622031 -0.031901 9 1 0 6.026058 -0.307846 -0.790850 10 1 0 6.031989 2.137851 -0.791028 11 6 0 4.565747 2.328923 0.762887 12 1 0 4.454657 3.399601 0.653976 13 1 0 4.249367 1.959763 1.733485 14 6 0 4.558908 -0.491579 0.763093 15 1 0 4.442627 -1.561721 0.654338 16 1 0 4.244323 -0.120748 1.733638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083330 0.000000 3 H 1.082797 1.818771 0.000000 4 C 1.381757 2.146875 2.149058 0.000000 5 H 2.149058 3.083600 2.493927 1.082797 0.000000 6 H 2.146875 2.486304 3.083600 1.083330 1.818771 7 C 2.716911 2.755503 3.384011 3.054735 3.869202 8 C 3.054736 3.331853 3.869202 2.716910 3.384009 9 H 3.437476 3.141861 4.134051 3.898152 4.815575 10 H 3.898155 3.994005 4.815576 3.437474 4.134046 11 C 2.892982 3.558687 3.556342 2.114730 2.369269 12 H 3.668017 4.332330 4.355409 2.568850 2.568343 13 H 2.883885 3.753301 3.219633 2.332817 2.275393 14 C 2.114731 2.377307 2.369271 2.892982 3.556347 15 H 2.568850 2.536465 2.568348 3.668018 4.355414 16 H 2.332817 2.985712 2.275392 2.883889 3.219642 6 7 8 9 10 6 H 0.000000 7 C 3.331848 0.000000 8 C 2.755500 1.411107 0.000000 9 H 3.993997 1.089669 2.153725 0.000000 10 H 3.141857 2.153725 1.089669 2.445704 0.000000 11 C 2.377310 2.425653 1.379766 3.391041 2.145000 12 H 2.536470 3.407511 2.147127 4.278082 2.483551 13 H 2.985714 2.755911 2.158521 3.830268 3.095581 14 C 3.558684 1.379766 2.425654 2.145000 3.391041 15 H 4.332326 2.147127 3.407511 2.483551 4.278082 16 H 3.753304 2.158522 2.755912 3.095581 3.830268 11 12 13 14 15 11 C 0.000000 12 H 1.081921 0.000000 13 H 1.085558 1.811248 0.000000 14 C 2.820510 3.894105 2.654534 0.000000 15 H 3.894105 4.961337 3.688192 1.081921 0.000000 16 H 2.654536 3.688193 2.080517 1.085558 1.811247 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 1.456481 0.690896 -0.253909 2 1 0 1.292862 1.243240 -1.171378 3 1 0 1.983981 1.246922 0.510962 4 6 0 1.456478 -0.690861 -0.254014 5 1 0 1.983978 -1.247005 0.510771 6 1 0 1.292856 -1.243064 -1.171567 7 6 0 -1.260212 0.705575 -0.285081 8 6 0 -1.260213 -0.705532 -0.285184 9 1 0 -1.846355 1.222929 -1.044133 10 1 0 -1.846358 -1.222775 -1.044311 11 6 0 -0.379657 -1.410292 0.509604 12 1 0 -0.265972 -2.480697 0.400693 13 1 0 -0.064172 -1.040366 1.480202 14 6 0 -0.379656 1.410218 0.509810 15 1 0 -0.265969 2.480639 0.401054 16 1 0 -0.064172 1.040151 1.480355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991503 3.8661931 2.4556557 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 144.0469913729 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: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\ts_pop_sat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000030 0.000008 -0.001206 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860179680 A.U. after 10 cycles NFock= 9 Conv=0.97D-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 -0.000000099 0.000000019 -0.000000048 2 1 -0.000000013 -0.000000004 -0.000000015 3 1 0.000000022 -0.000000022 -0.000000007 4 6 -0.000000156 -0.000000029 -0.000000033 5 1 0.000000006 0.000000009 0.000000007 6 1 -0.000000002 0.000000034 0.000000000 7 6 -0.000000020 -0.000000070 0.000000026 8 6 0.000000008 0.000000039 0.000000025 9 1 -0.000000006 0.000000001 0.000000009 10 1 0.000000004 -0.000000008 -0.000000001 11 6 0.000000092 -0.000000050 -0.000000015 12 1 0.000000021 0.000000004 0.000000007 13 1 -0.000000003 0.000000059 0.000000038 14 6 0.000000143 0.000000022 0.000000000 15 1 0.000000012 -0.000000007 0.000000005 16 1 -0.000000010 0.000000005 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000156 RMS 0.000000043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000026 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.10199 0.00172 0.00750 0.00995 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02700 0.02799 Eigenvalues --- 0.03031 0.03066 0.03218 0.04148 0.04158 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06092 0.06242 0.07165 0.08997 0.10733 Eigenvalues --- 0.11016 0.12595 0.13264 0.25790 0.25892 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27570 0.27905 0.28108 0.40484 0.56165 Eigenvalues --- 0.56698 0.64381 Eigenvectors required to have negative eigenvalues: R7 R4 R3 R8 D1 1 0.59267 0.59260 -0.16025 0.15738 0.15639 D5 D34 D40 R12 R10 1 -0.15601 0.13980 -0.13966 -0.13644 -0.13639 RFO step: Lambda0=2.630604068D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R2 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R3 2.61114 0.00000 0.00000 0.00000 0.00000 2.61114 R4 3.99626 0.00000 0.00000 0.00000 0.00000 3.99626 R5 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R6 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R7 3.99626 0.00000 0.00000 0.00000 0.00000 3.99626 R8 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R9 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R10 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R11 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R12 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R13 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R14 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R15 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R16 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A1 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A2 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A3 1.57208 0.00000 0.00000 0.00000 0.00000 1.57209 A4 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A5 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A6 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A7 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A8 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A9 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A10 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A11 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A12 1.57209 0.00000 0.00000 0.00000 0.00000 1.57209 A13 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A14 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A15 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A16 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A17 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A18 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A19 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A20 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A21 1.52537 0.00000 0.00000 0.00000 0.00000 1.52537 A22 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A23 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A24 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A25 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A26 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A27 1.52537 0.00000 0.00000 0.00000 0.00000 1.52537 A28 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A29 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A30 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 D1 2.71429 0.00000 0.00000 0.00000 0.00000 2.71429 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.78847 0.00000 0.00000 0.00000 0.00000 -1.78847 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.71429 0.00000 0.00000 0.00000 0.00000 -2.71429 D6 1.78042 0.00000 0.00000 0.00000 0.00000 1.78043 D7 -1.78043 0.00000 0.00000 0.00000 0.00000 -1.78043 D8 1.78846 0.00000 0.00000 0.00000 0.00000 1.78847 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.23550 0.00000 0.00000 0.00000 0.00000 1.23549 D11 -0.94354 0.00000 0.00000 0.00000 0.00000 -0.94354 D12 -2.92178 0.00000 0.00000 0.00000 0.00000 -2.92179 D13 -3.05444 0.00000 0.00000 0.00000 0.00000 -3.05445 D14 1.04971 0.00000 0.00000 0.00000 0.00000 1.04971 D15 -0.92853 0.00000 0.00000 0.00000 0.00000 -0.92854 D16 -0.90882 0.00000 0.00000 0.00000 0.00000 -0.90882 D17 -3.08785 0.00000 0.00000 0.00000 0.00000 -3.08785 D18 1.21709 0.00000 0.00000 0.00000 0.00000 1.21709 D19 0.90883 0.00000 0.00000 0.00000 0.00000 0.90882 D20 3.08786 0.00000 0.00000 0.00000 0.00000 3.08785 D21 -1.21708 0.00000 0.00000 0.00000 0.00000 -1.21709 D22 3.05445 0.00000 0.00000 0.00000 0.00000 3.05445 D23 -1.04970 0.00000 0.00000 0.00000 0.00000 -1.04971 D24 0.92854 0.00000 0.00000 0.00000 0.00000 0.92854 D25 -1.23549 0.00000 0.00000 0.00000 0.00000 -1.23549 D26 0.94354 0.00000 0.00000 0.00000 0.00000 0.94354 D27 2.92179 0.00000 0.00000 0.00000 0.00000 2.92179 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.96261 0.00000 0.00000 0.00000 0.00000 2.96261 D30 -2.96261 0.00000 0.00000 0.00000 0.00000 -2.96261 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 1.04069 0.00000 0.00000 0.00000 0.00000 1.04069 D33 2.97159 0.00000 0.00000 0.00000 0.00000 2.97159 D34 -0.58425 0.00000 0.00000 0.00000 0.00000 -0.58425 D35 -1.91871 0.00000 0.00000 0.00000 0.00000 -1.91871 D36 0.01219 0.00000 0.00000 0.00000 0.00000 0.01219 D37 2.73953 0.00000 0.00000 0.00000 0.00000 2.73953 D38 -1.04069 0.00000 0.00000 0.00000 0.00000 -1.04069 D39 -2.97159 0.00000 0.00000 0.00000 0.00000 -2.97159 D40 0.58425 0.00000 0.00000 0.00000 0.00000 0.58425 D41 1.91871 0.00000 0.00000 0.00000 0.00000 1.91871 D42 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01219 D43 -2.73953 0.00000 0.00000 0.00000 0.00000 -2.73953 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-3.880040D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1147 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R7 R(4,11) 2.1147 -DE/DX = 0.0 ! ! R8 R(7,8) 1.4111 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0897 -DE/DX = 0.0 ! ! R10 R(7,14) 1.3798 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0897 -DE/DX = 0.0 ! ! R12 R(8,11) 1.3798 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0819 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0856 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0819 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2046 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.65 -DE/DX = 0.0 ! ! A3 A(2,1,14) 90.0738 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9015 -DE/DX = 0.0 ! ! A5 A(3,1,14) 89.611 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.8875 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.9015 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.65 -DE/DX = 0.0 ! ! A9 A(1,4,11) 109.8875 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.2046 -DE/DX = 0.0 ! ! A11 A(5,4,11) 89.6109 -DE/DX = 0.0 ! ! A12 A(6,4,11) 90.0739 -DE/DX = 0.0 ! ! A13 A(8,7,9) 118.3418 -DE/DX = 0.0 ! ! A14 A(8,7,14) 120.7131 -DE/DX = 0.0 ! ! A15 A(9,7,14) 120.141 -DE/DX = 0.0 ! ! A16 A(7,8,10) 118.3418 -DE/DX = 0.0 ! ! A17 A(7,8,11) 120.7131 -DE/DX = 0.0 ! ! A18 A(10,8,11) 120.141 -DE/DX = 0.0 ! ! A19 A(4,11,8) 99.9243 -DE/DX = 0.0 ! ! A20 A(4,11,12) 102.0635 -DE/DX = 0.0 ! ! A21 A(4,11,13) 87.3974 -DE/DX = 0.0 ! ! A22 A(8,11,12) 120.9587 -DE/DX = 0.0 ! ! A23 A(8,11,13) 121.7653 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.3664 -DE/DX = 0.0 ! ! A25 A(1,14,7) 99.9244 -DE/DX = 0.0 ! ! A26 A(1,14,15) 102.0635 -DE/DX = 0.0 ! ! A27 A(1,14,16) 87.3973 -DE/DX = 0.0 ! ! A28 A(7,14,15) 120.9586 -DE/DX = 0.0 ! ! A29 A(7,14,16) 121.7654 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.3664 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.5172 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) -102.4718 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -0.0001 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -155.5175 -DE/DX = 0.0 ! ! D6 D(3,1,4,11) 102.0108 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) -102.0112 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) 102.4715 -DE/DX = 0.0 ! ! D9 D(14,1,4,11) -0.0003 -DE/DX = 0.0 ! ! D10 D(2,1,14,7) 70.7887 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -54.0606 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -167.4058 -DE/DX = 0.0 ! ! D13 D(3,1,14,7) -175.0066 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) 60.1441 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) -53.2011 -DE/DX = 0.0 ! ! D16 D(4,1,14,7) -52.0714 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) -176.9207 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) 69.7341 -DE/DX = 0.0 ! ! D19 D(1,4,11,8) 52.0719 -DE/DX = 0.0 ! ! D20 D(1,4,11,12) 176.9212 -DE/DX = 0.0 ! ! D21 D(1,4,11,13) -69.7336 -DE/DX = 0.0 ! ! D22 D(5,4,11,8) 175.0071 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) -60.1436 -DE/DX = 0.0 ! ! D24 D(5,4,11,13) 53.2016 -DE/DX = 0.0 ! ! D25 D(6,4,11,8) -70.7882 -DE/DX = 0.0 ! ! D26 D(6,4,11,12) 54.061 -DE/DX = 0.0 ! ! D27 D(6,4,11,13) 167.4063 -DE/DX = 0.0 ! ! D28 D(9,7,8,10) 0.0 -DE/DX = 0.0 ! ! D29 D(9,7,8,11) 169.7453 -DE/DX = 0.0 ! ! D30 D(14,7,8,10) -169.7453 -DE/DX = 0.0 ! ! D31 D(14,7,8,11) 0.0 -DE/DX = 0.0 ! ! D32 D(8,7,14,1) 59.6271 -DE/DX = 0.0 ! ! D33 D(8,7,14,15) 170.2598 -DE/DX = 0.0 ! ! D34 D(8,7,14,16) -33.475 -DE/DX = 0.0 ! ! D35 D(9,7,14,1) -109.9343 -DE/DX = 0.0 ! ! D36 D(9,7,14,15) 0.6984 -DE/DX = 0.0 ! ! D37 D(9,7,14,16) 156.9636 -DE/DX = 0.0 ! ! D38 D(7,8,11,4) -59.6272 -DE/DX = 0.0 ! ! D39 D(7,8,11,12) -170.2598 -DE/DX = 0.0 ! ! D40 D(7,8,11,13) 33.475 -DE/DX = 0.0 ! ! D41 D(10,8,11,4) 109.9342 -DE/DX = 0.0 ! ! D42 D(10,8,11,12) -0.6985 -DE/DX = 0.0 ! ! D43 D(10,8,11,13) -156.9636 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.724522 0.232193 -0.000626 2 1 0 2.886800 -0.320546 -0.918095 3 1 0 2.195675 -0.322553 0.764246 4 6 0 2.727874 1.613946 -0.000731 5 1 0 2.201724 2.171367 0.764055 6 1 0 2.892834 2.165751 -0.918284 7 6 0 5.441171 0.210928 -0.031798 8 6 0 5.444593 1.622031 -0.031901 9 1 0 6.026058 -0.307846 -0.790850 10 1 0 6.031989 2.137851 -0.791028 11 6 0 4.565747 2.328923 0.762887 12 1 0 4.454657 3.399601 0.653976 13 1 0 4.249367 1.959763 1.733485 14 6 0 4.558908 -0.491579 0.763093 15 1 0 4.442627 -1.561721 0.654338 16 1 0 4.244323 -0.120748 1.733638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083330 0.000000 3 H 1.082797 1.818771 0.000000 4 C 1.381757 2.146875 2.149058 0.000000 5 H 2.149058 3.083600 2.493927 1.082797 0.000000 6 H 2.146875 2.486304 3.083600 1.083330 1.818771 7 C 2.716911 2.755503 3.384011 3.054735 3.869202 8 C 3.054736 3.331853 3.869202 2.716910 3.384009 9 H 3.437476 3.141861 4.134051 3.898152 4.815575 10 H 3.898155 3.994005 4.815576 3.437474 4.134046 11 C 2.892982 3.558687 3.556342 2.114730 2.369269 12 H 3.668017 4.332330 4.355409 2.568850 2.568343 13 H 2.883885 3.753301 3.219633 2.332817 2.275393 14 C 2.114731 2.377307 2.369271 2.892982 3.556347 15 H 2.568850 2.536465 2.568348 3.668018 4.355414 16 H 2.332817 2.985712 2.275392 2.883889 3.219642 6 7 8 9 10 6 H 0.000000 7 C 3.331848 0.000000 8 C 2.755500 1.411107 0.000000 9 H 3.993997 1.089669 2.153725 0.000000 10 H 3.141857 2.153725 1.089669 2.445704 0.000000 11 C 2.377310 2.425653 1.379766 3.391041 2.145000 12 H 2.536470 3.407511 2.147127 4.278082 2.483551 13 H 2.985714 2.755911 2.158521 3.830268 3.095581 14 C 3.558684 1.379766 2.425654 2.145000 3.391041 15 H 4.332326 2.147127 3.407511 2.483551 4.278082 16 H 3.753304 2.158522 2.755912 3.095581 3.830268 11 12 13 14 15 11 C 0.000000 12 H 1.081921 0.000000 13 H 1.085558 1.811248 0.000000 14 C 2.820510 3.894105 2.654534 0.000000 15 H 3.894105 4.961337 3.688192 1.081921 0.000000 16 H 2.654536 3.688193 2.080517 1.085558 1.811247 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 1.456481 0.690896 -0.253909 2 1 0 1.292862 1.243240 -1.171378 3 1 0 1.983981 1.246922 0.510962 4 6 0 1.456478 -0.690861 -0.254014 5 1 0 1.983978 -1.247005 0.510771 6 1 0 1.292856 -1.243064 -1.171567 7 6 0 -1.260212 0.705575 -0.285081 8 6 0 -1.260213 -0.705532 -0.285184 9 1 0 -1.846355 1.222929 -1.044133 10 1 0 -1.846358 -1.222775 -1.044311 11 6 0 -0.379657 -1.410292 0.509604 12 1 0 -0.265972 -2.480697 0.400693 13 1 0 -0.064172 -1.040366 1.480202 14 6 0 -0.379656 1.410218 0.509810 15 1 0 -0.265969 2.480639 0.401054 16 1 0 -0.064172 1.040151 1.480355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991503 3.8661931 2.4556557 ********************************************************************** 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 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.27704 0.50618 -0.11935 -0.12801 0.40900 2 1PX -0.04593 0.04485 0.03282 -0.05738 0.03695 3 1PY -0.06286 -0.14402 -0.08516 0.08314 0.27844 4 1PZ 0.01255 -0.00511 -0.01093 0.06220 -0.00317 5 2 H 1S 0.11892 0.19663 -0.08207 -0.05941 0.27196 6 3 H 1S 0.11321 0.21069 -0.07933 -0.01904 0.28971 7 4 C 1S 0.27704 0.50618 0.11935 -0.12801 -0.40900 8 1PX -0.04593 0.04485 -0.03282 -0.05738 -0.03695 9 1PY 0.06285 0.14402 -0.08517 -0.08315 0.27844 10 1PZ 0.01256 -0.00508 0.01092 0.06219 0.00321 11 5 H 1S 0.11321 0.21069 0.07933 -0.01904 -0.28971 12 6 H 1S 0.11892 0.19663 0.08207 -0.05941 -0.27196 13 7 C 1S 0.42077 -0.30402 -0.28784 -0.26962 -0.18319 14 1PX 0.08918 0.01585 -0.08311 0.14988 0.01603 15 1PY -0.06852 0.06944 -0.20465 0.20394 -0.12114 16 1PZ 0.05900 -0.01161 -0.06472 0.17740 -0.00872 17 8 C 1S 0.42077 -0.30402 0.28784 -0.26962 0.18319 18 1PX 0.08918 0.01585 0.08311 0.14988 -0.01603 19 1PY 0.06851 -0.06943 -0.20466 -0.20396 -0.12114 20 1PZ 0.05901 -0.01162 0.06469 0.17737 0.00870 21 9 H 1S 0.13872 -0.12363 -0.13519 -0.18306 -0.11911 22 10 H 1S 0.13872 -0.12363 0.13519 -0.18306 0.11911 23 11 C 1S 0.34936 -0.08932 0.47058 0.36868 0.04134 24 1PX -0.04147 0.11783 -0.05603 0.05847 -0.16478 25 1PY 0.09846 -0.03982 -0.01112 -0.08495 0.02308 26 1PZ -0.05784 0.03547 -0.05757 0.12102 -0.05069 27 12 H 1S 0.12145 -0.01629 0.22680 0.21652 -0.00735 28 13 H 1S 0.16153 -0.00775 0.17524 0.23629 -0.03396 29 14 C 1S 0.34936 -0.08932 -0.47058 0.36868 -0.04134 30 1PX -0.04147 0.11783 0.05603 0.05847 0.16478 31 1PY -0.09845 0.03982 -0.01113 0.08494 0.02307 32 1PZ -0.05786 0.03548 0.05757 0.12103 0.05069 33 15 H 1S 0.12145 -0.01629 -0.22680 0.21652 0.00735 34 16 H 1S 0.16153 -0.00775 -0.17524 0.23629 0.03396 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S 0.14379 0.01035 -0.00305 -0.02074 0.02208 2 1PX 0.03184 0.00561 0.20020 -0.10984 -0.11571 3 1PY 0.09366 0.09573 0.04462 0.19081 -0.56139 4 1PZ -0.04971 -0.13627 0.42618 -0.22201 -0.02995 5 2 H 1S 0.12473 0.11913 -0.24209 0.19873 -0.17007 6 3 H 1S 0.07765 -0.02117 0.28216 -0.07456 -0.25521 7 4 C 1S -0.14379 0.01034 -0.00305 -0.02074 0.02208 8 1PX -0.03184 0.00561 0.20020 -0.10984 -0.11571 9 1PY 0.09365 -0.09571 -0.04468 -0.19078 0.56139 10 1PZ 0.04972 -0.13628 0.42618 -0.22203 -0.02987 11 5 H 1S -0.07765 -0.02117 0.28216 -0.07456 -0.25521 12 6 H 1S -0.12473 0.11913 -0.24209 0.19873 -0.17007 13 7 C 1S 0.28060 0.00137 0.02506 -0.01989 -0.01978 14 1PX -0.07045 -0.13022 -0.20765 -0.18648 -0.14027 15 1PY 0.16664 0.29725 -0.03800 -0.28610 0.05530 16 1PZ -0.11740 -0.23163 -0.13232 -0.16014 -0.07084 17 8 C 1S -0.28060 0.00137 0.02506 -0.01989 -0.01978 18 1PX 0.07045 -0.13022 -0.20765 -0.18648 -0.14027 19 1PY 0.16662 -0.29722 0.03802 0.28612 -0.05529 20 1PZ 0.11742 -0.23168 -0.13232 -0.16010 -0.07085 21 9 H 1S 0.25961 0.24392 0.13830 0.04722 0.10223 22 10 H 1S -0.25961 0.24392 0.13830 0.04722 0.10223 23 11 C 1S 0.23980 0.06010 -0.00922 -0.00422 0.02878 24 1PX 0.14988 -0.01548 0.08310 0.24090 0.00974 25 1PY -0.11919 -0.34622 -0.09874 -0.04819 -0.04905 26 1PZ 0.25302 -0.15539 0.15882 0.30683 0.14785 27 12 H 1S 0.18742 0.26313 0.05771 0.03526 0.03389 28 13 H 1S 0.24393 -0.14806 0.10463 0.23686 0.10529 29 14 C 1S -0.23981 0.06010 -0.00922 -0.00422 0.02878 30 1PX -0.14988 -0.01548 0.08310 0.24090 0.00974 31 1PY -0.11916 0.34624 0.09871 0.04814 0.04903 32 1PZ -0.25304 -0.15534 0.15883 0.30684 0.14786 33 15 H 1S -0.18742 0.26313 0.05771 0.03526 0.03389 34 16 H 1S -0.24393 -0.14806 0.10463 0.23686 0.10529 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.02236 -0.01004 -0.00109 -0.00357 0.00034 2 1PX -0.00027 -0.30324 0.11915 -0.16842 0.15852 3 1PY -0.00353 -0.03418 -0.00186 0.10864 0.00093 4 1PZ -0.04546 0.18954 0.26982 0.04929 0.37579 5 2 H 1S 0.02447 -0.09170 -0.19978 0.03131 -0.27943 6 3 H 1S -0.03497 -0.02500 0.20544 0.00884 0.28240 7 4 C 1S 0.02236 -0.01004 0.00109 -0.00357 -0.00034 8 1PX 0.00027 -0.30324 -0.11914 -0.16842 -0.15852 9 1PY -0.00353 0.03416 -0.00182 -0.10865 0.00099 10 1PZ 0.04546 0.18954 -0.26982 0.04927 -0.37579 11 5 H 1S 0.03497 -0.02500 -0.20543 0.00884 -0.28240 12 6 H 1S -0.02447 -0.09169 0.19978 0.03132 0.27944 13 7 C 1S -0.06367 -0.02309 0.06558 -0.04696 -0.02028 14 1PX -0.14277 0.28465 -0.25117 0.04237 0.14715 15 1PY 0.00407 -0.18481 0.02543 0.38709 0.00537 16 1PZ -0.20135 -0.27618 -0.20670 -0.19840 0.13756 17 8 C 1S 0.06367 -0.02309 -0.06558 -0.04696 0.02028 18 1PX 0.14278 0.28466 0.25116 0.04237 -0.14715 19 1PY 0.00404 0.18485 0.02539 -0.38706 0.00539 20 1PZ 0.20135 -0.27615 0.20671 -0.19846 -0.13756 21 9 H 1S 0.12695 -0.05447 0.27262 0.22248 -0.16190 22 10 H 1S -0.12695 -0.05447 -0.27262 0.22248 0.16190 23 11 C 1S 0.05074 0.00702 0.05268 -0.00573 -0.01051 24 1PX -0.08749 0.31292 -0.11381 0.07425 0.10597 25 1PY 0.48468 -0.04634 -0.01138 0.32991 0.05689 26 1PZ 0.11765 -0.22627 -0.29472 0.03737 0.23676 27 12 H 1S -0.34735 0.08495 0.05380 -0.26969 -0.06256 28 13 H 1S 0.18668 -0.09127 -0.20047 0.15849 0.18450 29 14 C 1S -0.05074 0.00702 -0.05268 -0.00573 0.01051 30 1PX 0.08749 0.31293 0.11380 0.07424 -0.10597 31 1PY 0.48470 0.04637 -0.01143 -0.32991 0.05693 32 1PZ -0.11758 -0.22626 0.29473 0.03732 -0.23675 33 15 H 1S 0.34735 0.08495 -0.05381 -0.26969 0.06257 34 16 H 1S -0.18668 -0.09126 0.20047 0.15849 -0.18451 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S 0.02556 -0.07512 -0.04536 -0.07011 -0.05848 2 1PX 0.21796 0.47732 0.21411 0.48717 0.34848 3 1PY 0.02271 -0.09999 -0.04214 -0.07027 -0.05630 4 1PZ -0.10894 -0.18578 -0.09085 -0.19700 -0.14646 5 2 H 1S 0.07567 -0.02350 -0.04274 0.03128 0.00195 6 3 H 1S 0.05218 -0.01008 -0.04855 0.04306 -0.00079 7 4 C 1S -0.02556 -0.07512 -0.04536 0.07011 0.05848 8 1PX -0.21797 0.47732 0.21411 -0.48717 -0.34848 9 1PY 0.02270 0.10002 0.04216 -0.07030 -0.05632 10 1PZ 0.10895 -0.18577 -0.09084 0.19699 0.14645 11 5 H 1S -0.05218 -0.01009 -0.04855 -0.04306 0.00079 12 6 H 1S -0.07567 -0.02350 -0.04274 -0.03128 -0.00195 13 7 C 1S -0.00048 -0.00637 0.00425 -0.01677 0.05368 14 1PX -0.20660 0.34180 -0.22891 0.34364 -0.30370 15 1PY 0.03526 -0.02181 0.04733 -0.00926 0.00287 16 1PZ 0.25412 -0.29662 0.20903 -0.29249 0.29852 17 8 C 1S 0.00048 -0.00637 0.00425 0.01677 -0.05368 18 1PX 0.20659 0.34181 -0.22891 -0.34364 0.30370 19 1PY 0.03530 0.02186 -0.04736 -0.00930 0.00291 20 1PZ -0.25411 -0.29662 0.20902 0.29249 -0.29852 21 9 H 1S -0.05374 0.00665 0.03355 0.01098 -0.00101 22 10 H 1S 0.05373 0.00665 0.03355 -0.01098 0.00101 23 11 C 1S 0.05753 0.04447 0.08129 -0.01821 -0.04925 24 1PX 0.46801 0.03523 0.47982 0.03023 -0.34798 25 1PY 0.16008 0.03825 0.14471 -0.00642 -0.09822 26 1PZ -0.26437 0.04251 -0.28361 -0.02152 0.17989 27 12 H 1S -0.04132 -0.00872 -0.00709 -0.00185 -0.02129 28 13 H 1S 0.00662 0.09705 -0.01202 -0.07275 0.01733 29 14 C 1S -0.05753 0.04447 0.08129 0.01821 0.04925 30 1PX -0.46801 0.03522 0.47982 -0.03023 0.34798 31 1PY 0.16005 -0.03825 -0.14467 -0.00642 -0.09820 32 1PZ 0.26439 0.04251 -0.28363 0.02152 -0.17990 33 15 H 1S 0.04132 -0.00872 -0.00709 0.00185 0.02129 34 16 H 1S -0.00662 0.09705 -0.01202 0.07275 -0.01733 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.01088 0.00309 -0.20516 -0.02494 -0.01620 2 1PX 0.00024 -0.01142 0.06817 -0.17216 0.00049 3 1PY 0.02359 0.00186 0.62750 -0.02124 -0.01621 4 1PZ -0.00049 -0.00453 -0.02595 -0.39932 0.04769 5 2 H 1S -0.00329 -0.00747 -0.16664 -0.36573 0.06333 6 3 H 1S -0.00908 0.00537 -0.16550 0.41241 -0.02796 7 4 C 1S 0.01088 0.00309 0.20516 -0.02492 -0.01620 8 1PX -0.00024 -0.01142 -0.06815 -0.17217 0.00049 9 1PY 0.02359 -0.00186 0.62749 0.02136 0.01620 10 1PZ 0.00049 -0.00453 0.02608 -0.39931 0.04769 11 5 H 1S 0.00908 0.00537 0.16546 0.41243 -0.02796 12 6 H 1S 0.00329 -0.00747 0.16668 -0.36572 0.06333 13 7 C 1S -0.14341 0.07214 0.00624 0.02409 0.24199 14 1PX 0.05714 0.29667 0.00662 0.00117 0.07229 15 1PY 0.56923 0.06224 -0.03702 0.01723 0.15070 16 1PZ 0.04741 0.29521 -0.00634 0.00458 0.06972 17 8 C 1S 0.14341 0.07214 -0.00624 0.02409 0.24199 18 1PX -0.05714 0.29667 -0.00662 0.00117 0.07229 19 1PY 0.56924 -0.06228 -0.03702 -0.01723 -0.15071 20 1PZ -0.04733 0.29520 0.00634 0.00458 0.06970 21 9 H 1S -0.11076 0.31075 0.01451 -0.02076 -0.16610 22 10 H 1S 0.11076 0.31075 -0.01450 -0.02076 -0.16610 23 11 C 1S 0.03955 -0.14401 -0.02920 -0.01866 -0.14537 24 1PX -0.13003 0.22019 0.00107 0.00920 0.10937 25 1PY 0.22591 -0.08929 0.00194 -0.03997 -0.40399 26 1PZ -0.02701 0.31191 -0.00551 -0.01830 -0.07993 27 12 H 1S 0.24692 0.04557 0.02658 -0.02823 -0.29823 28 13 H 1S -0.07519 -0.20589 0.01954 0.03862 0.28606 29 14 C 1S -0.03955 -0.14401 0.02920 -0.01866 -0.14537 30 1PX 0.13003 0.22019 -0.00107 0.00920 0.10937 31 1PY 0.22591 0.08924 0.00193 0.03997 0.40400 32 1PZ 0.02704 0.31192 0.00552 -0.01829 -0.07987 33 15 H 1S -0.24692 0.04557 -0.02658 -0.02823 -0.29823 34 16 H 1S 0.07519 -0.20588 -0.01955 0.03862 0.28606 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.00714 -0.08897 0.09920 -0.47079 0.02677 2 1PX -0.01919 -0.03850 0.02250 -0.13198 -0.00498 3 1PY 0.00766 0.02378 0.06792 0.03109 -0.04026 4 1PZ 0.00276 -0.01452 -0.01957 -0.06232 -0.02915 5 2 H 1S 0.00440 0.03595 -0.10352 0.25303 -0.01885 6 3 H 1S 0.00311 0.07165 -0.07822 0.40772 0.02326 7 4 C 1S 0.00714 0.08897 0.09920 0.47079 -0.02677 8 1PX 0.01919 0.03850 0.02250 0.13198 0.00498 9 1PY 0.00766 0.02378 -0.06791 0.03108 -0.04026 10 1PZ -0.00276 0.01452 -0.01958 0.06232 0.02914 11 5 H 1S -0.00311 -0.07165 -0.07822 -0.40772 -0.02326 12 6 H 1S -0.00440 -0.03595 -0.10352 -0.25303 0.01885 13 7 C 1S 0.35223 0.34028 -0.00627 -0.07378 0.15139 14 1PX 0.24864 -0.13161 -0.05830 0.04253 0.07863 15 1PY 0.03118 -0.05530 -0.03317 -0.00474 -0.28447 16 1PZ 0.17394 -0.15566 -0.08053 0.07037 0.10162 17 8 C 1S -0.35223 -0.34028 -0.00627 0.07378 -0.15139 18 1PX -0.24864 0.13161 -0.05830 -0.04253 -0.07863 19 1PY 0.03120 -0.05532 0.03318 -0.00473 -0.28446 20 1PZ -0.17394 0.15565 -0.08053 -0.07037 -0.10166 21 9 H 1S -0.04822 -0.39979 -0.05178 0.11422 0.11028 22 10 H 1S 0.04822 0.39979 -0.05178 -0.11422 -0.11028 23 11 C 1S 0.21335 0.16686 0.39967 0.00832 -0.18661 24 1PX -0.23198 0.01933 0.04586 -0.01075 -0.05087 25 1PY 0.03876 0.11582 -0.14267 -0.01539 0.36976 26 1PZ -0.34142 0.15119 0.14480 0.01119 0.00781 27 12 H 1S -0.14852 0.00142 -0.38442 -0.00016 0.43425 28 13 H 1S 0.20145 -0.31414 -0.32121 0.00304 0.02469 29 14 C 1S -0.21335 -0.16686 0.39967 -0.00832 0.18661 30 1PX 0.23198 -0.01933 0.04586 0.01075 0.05087 31 1PY 0.03871 0.11584 0.14265 -0.01539 0.36976 32 1PZ 0.34143 -0.15117 0.14482 -0.01119 -0.00776 33 15 H 1S 0.14852 -0.00141 -0.38442 0.00016 -0.43425 34 16 H 1S -0.20145 0.31414 -0.32121 -0.00304 -0.02469 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.04507 -0.10757 -0.35921 -0.06477 2 1PX -0.00377 0.16399 -0.05227 0.01037 3 1PY -0.03320 0.00523 -0.27294 -0.01619 4 1PZ 0.00746 0.45117 0.04748 -0.00112 5 2 H 1S 0.04562 0.42632 0.37425 0.05669 6 3 H 1S 0.04083 -0.27108 0.33141 0.05594 7 4 C 1S -0.04507 0.10758 -0.35921 0.06477 8 1PX -0.00377 -0.16399 -0.05227 -0.01037 9 1PY 0.03320 0.00529 0.27293 -0.01619 10 1PZ 0.00747 -0.45117 0.04751 0.00112 11 5 H 1S 0.04083 0.27107 0.33141 -0.05594 12 6 H 1S 0.04562 -0.42632 0.37424 -0.05669 13 7 C 1S -0.29820 0.01265 0.01757 0.06275 14 1PX 0.06807 0.01031 -0.03853 -0.19797 15 1PY -0.24346 -0.02371 0.01496 0.05209 16 1PZ 0.12820 0.01399 -0.02865 -0.26129 17 8 C 1S -0.29820 -0.01265 0.01757 -0.06275 18 1PX 0.06807 -0.01031 -0.03853 0.19797 19 1PY 0.24344 -0.02371 -0.01496 0.05205 20 1PZ 0.12823 -0.01400 -0.02865 0.26130 21 9 H 1S 0.39639 0.01093 -0.05132 -0.28376 22 10 H 1S 0.39639 -0.01093 -0.05133 0.28376 23 11 C 1S 0.09240 0.00117 0.10171 -0.31167 24 1PX -0.12662 -0.00464 0.04620 -0.02346 25 1PY -0.14321 0.02438 0.01127 -0.08961 26 1PZ -0.22874 0.01042 0.05692 -0.17360 27 12 H 1S -0.19917 0.02438 -0.06166 0.10419 28 13 H 1S 0.17201 -0.01596 -0.12835 0.38437 29 14 C 1S 0.09240 -0.00117 0.10171 0.31167 30 1PX -0.12662 0.00464 0.04620 0.02346 31 1PY 0.14324 0.02438 -0.01128 -0.08964 32 1PZ -0.22872 -0.01042 0.05692 0.17359 33 15 H 1S -0.19917 -0.02438 -0.06166 -0.10419 34 16 H 1S 0.17201 0.01596 -0.12835 -0.38437 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.01112 1.02284 3 1PY 0.05838 0.00965 1.02276 4 1PZ -0.00607 0.03901 -0.00816 1.11572 5 2 H 1S 0.55445 -0.14430 0.39658 -0.69509 0.85614 6 3 H 1S 0.55473 0.38382 0.39854 0.59522 -0.01059 7 4 C 1S 0.30558 -0.07398 -0.49432 0.03023 -0.00745 8 1PX -0.07398 0.66169 -0.05177 -0.22470 0.01684 9 1PY 0.49432 0.05180 -0.64642 -0.02016 -0.01203 10 1PZ 0.03031 -0.22469 0.02003 0.19350 0.00265 11 5 H 1S -0.00971 0.01902 0.01501 -0.01896 0.07692 12 6 H 1S -0.00745 0.01684 0.01203 0.00265 -0.02616 13 7 C 1S -0.00181 0.00221 -0.00068 0.00571 0.00072 14 1PX -0.02102 -0.00769 -0.02388 -0.00273 -0.02824 15 1PY 0.00429 -0.00049 0.00598 0.00784 0.00429 16 1PZ 0.02367 0.01322 0.02095 0.00325 0.02078 17 8 C 1S -0.00625 0.01330 -0.00012 -0.00548 0.00161 18 1PX -0.03933 0.21618 -0.02931 -0.08628 0.00247 19 1PY -0.00579 0.02322 -0.00578 -0.01110 -0.00098 20 1PZ 0.02948 -0.17253 0.02462 0.06739 -0.00104 21 9 H 1S 0.00421 -0.02530 0.00142 0.00860 0.00670 22 10 H 1S 0.00346 -0.00330 0.00007 0.00160 0.00308 23 11 C 1S -0.00427 0.03245 -0.00092 -0.01398 0.00882 24 1PX 0.00869 0.00866 0.02250 -0.00303 0.03341 25 1PY -0.00408 0.00737 0.01018 -0.00281 0.01341 26 1PZ -0.01254 0.01817 -0.01455 -0.00979 -0.01841 27 12 H 1S 0.00903 0.00544 -0.01366 -0.00214 -0.00233 28 13 H 1S -0.00851 0.05383 -0.00734 -0.01924 0.00253 29 14 C 1S 0.01373 -0.13453 0.01943 0.04804 0.00666 30 1PX 0.10900 -0.39980 0.08578 0.17380 0.01389 31 1PY -0.04825 0.14906 -0.01733 -0.05796 -0.00271 32 1PZ -0.06669 0.22197 -0.04990 -0.09426 -0.01080 33 15 H 1S -0.00498 0.00256 0.00106 -0.00025 0.00619 34 16 H 1S 0.00531 -0.02224 -0.00135 0.01235 0.00105 6 7 8 9 10 6 3 H 1S 0.86255 7 4 C 1S -0.00971 1.11901 8 1PX 0.01902 0.01112 1.02284 9 1PY -0.01500 -0.05837 -0.00965 1.02275 10 1PZ -0.01896 -0.00608 0.03901 0.00814 1.11572 11 5 H 1S -0.02605 0.55473 0.38382 -0.39864 0.59516 12 6 H 1S 0.07692 0.55445 -0.14431 -0.39647 -0.69515 13 7 C 1S 0.00801 -0.00625 0.01330 0.00012 -0.00548 14 1PX -0.03161 -0.03933 0.21618 0.02932 -0.08627 15 1PY 0.00795 0.00579 -0.02319 -0.00578 0.01109 16 1PZ 0.03352 0.02948 -0.17254 -0.02463 0.06739 17 8 C 1S 0.00203 -0.00181 0.00221 0.00068 0.00571 18 1PX 0.00865 -0.02102 -0.00769 0.02388 -0.00272 19 1PY 0.00212 -0.00429 0.00048 0.00599 -0.00784 20 1PZ -0.00719 0.02367 0.01322 -0.02095 0.00324 21 9 H 1S 0.00015 0.00346 -0.00330 -0.00007 0.00160 22 10 H 1S 0.00247 0.00421 -0.02530 -0.00142 0.00860 23 11 C 1S 0.00897 0.01373 -0.13453 -0.01943 0.04804 24 1PX 0.03440 0.10900 -0.39980 -0.08581 0.17379 25 1PY 0.01418 0.04826 -0.14909 -0.01734 0.05797 26 1PZ -0.02079 -0.06669 0.22195 0.04991 -0.09424 27 12 H 1S -0.00197 -0.00498 0.00256 -0.00106 -0.00025 28 13 H 1S 0.00585 0.00531 -0.02224 0.00135 0.01235 29 14 C 1S -0.00044 -0.00427 0.03245 0.00092 -0.01398 30 1PX 0.02490 0.00869 0.00866 -0.02250 -0.00303 31 1PY -0.00040 0.00408 -0.00738 0.01018 0.00282 32 1PZ -0.01253 -0.01254 0.01817 0.01455 -0.00979 33 15 H 1S 0.00681 0.00903 0.00544 0.01366 -0.00214 34 16 H 1S 0.00609 -0.00851 0.05383 0.00734 -0.01924 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S -0.01059 0.85614 13 7 C 1S 0.00203 0.00161 1.10056 14 1PX 0.00865 0.00247 -0.05278 1.00956 15 1PY -0.00212 0.00098 0.02899 -0.02693 0.99309 16 1PZ -0.00719 -0.00104 -0.03461 0.00523 -0.02305 17 8 C 1S 0.00801 0.00072 0.28490 -0.01658 -0.48757 18 1PX -0.03161 -0.02823 -0.01658 0.36982 0.01361 19 1PY -0.00795 -0.00429 0.48756 -0.01357 -0.64804 20 1PZ 0.03352 0.02078 0.03092 -0.24243 -0.01659 21 9 H 1S 0.00247 0.00308 0.56720 -0.42548 0.38011 22 10 H 1S 0.00015 0.00670 -0.01954 0.00766 0.01995 23 11 C 1S -0.00044 0.00666 -0.00276 0.00709 0.00748 24 1PX 0.02490 0.01389 0.00241 0.00220 -0.02566 25 1PY 0.00040 0.00271 -0.01311 0.01876 0.01552 26 1PZ -0.01253 -0.01079 -0.00890 0.01477 -0.00069 27 12 H 1S 0.00681 0.00619 0.04892 -0.00308 -0.06705 28 13 H 1S 0.00609 0.00105 -0.01653 0.03882 0.01708 29 14 C 1S 0.00897 0.00882 0.29853 0.36408 0.23882 30 1PX 0.03440 0.03341 -0.33400 0.19646 -0.30656 31 1PY -0.01417 -0.01341 -0.25609 -0.34409 -0.06649 32 1PZ -0.02080 -0.01841 -0.27040 -0.51661 -0.18079 33 15 H 1S -0.00197 -0.00233 -0.01343 -0.01604 -0.00252 34 16 H 1S 0.00585 0.00253 0.00167 -0.02993 -0.00607 16 17 18 19 20 16 1PZ 1.05070 17 8 C 1S 0.03085 1.10056 18 1PX -0.24243 -0.05278 1.00956 19 1PY 0.01645 -0.02899 0.02693 0.99308 20 1PZ 0.31145 -0.03462 0.00523 0.02304 1.05070 21 9 H 1S -0.56412 -0.01954 0.00766 -0.01995 -0.01000 22 10 H 1S -0.01000 0.56720 -0.42548 -0.38002 -0.56417 23 11 C 1S -0.01580 0.29853 0.36408 -0.23885 0.25176 24 1PX 0.02079 -0.33400 0.19646 0.30665 -0.62762 25 1PY -0.00113 0.25613 0.34416 -0.06653 0.12773 26 1PZ -0.01488 -0.27036 -0.51656 0.18077 0.07682 27 12 H 1S 0.00971 -0.01343 -0.01604 0.00252 -0.00266 28 13 H 1S -0.03439 0.00167 -0.02993 0.00607 0.00068 29 14 C 1S 0.25179 -0.00276 0.00709 -0.00748 -0.01580 30 1PX -0.62767 0.00241 0.00220 0.02565 0.02080 31 1PY -0.12775 0.01311 -0.01876 0.01552 0.00114 32 1PZ 0.07677 -0.00890 0.01477 0.00069 -0.01488 33 15 H 1S -0.00266 0.04892 -0.00308 0.06705 0.00972 34 16 H 1S 0.00068 -0.01653 0.03882 -0.01708 -0.03439 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S -0.01510 0.86250 23 11 C 1S 0.03982 -0.01270 1.12397 24 1PX -0.05911 0.01419 0.03118 0.98519 25 1PY 0.02668 -0.00702 -0.03049 0.00292 1.08812 26 1PZ -0.02001 0.02011 0.03544 0.02438 0.04793 27 12 H 1S -0.01274 -0.01991 0.55287 0.07280 -0.80672 28 13 H 1S 0.00759 0.07758 0.55216 0.24674 0.30646 29 14 C 1S -0.01270 0.03982 -0.03375 -0.04138 -0.02946 30 1PX 0.01419 -0.05911 -0.04138 -0.22932 -0.07226 31 1PY 0.00702 -0.02668 0.02946 0.07224 0.02696 32 1PZ 0.02011 -0.02001 0.01850 0.12795 0.04459 33 15 H 1S -0.01991 -0.01274 0.01343 0.01322 0.00996 34 16 H 1S 0.07758 0.00759 0.00452 0.00086 0.01641 26 27 28 29 30 26 1PZ 1.07116 27 12 H 1S -0.10567 0.86534 28 13 H 1S 0.70775 -0.00634 0.85079 29 14 C 1S 0.01850 0.01343 0.00452 1.12397 30 1PX 0.12794 0.01322 0.00086 0.03118 0.98518 31 1PY -0.04457 -0.00996 -0.01641 0.03049 -0.00293 32 1PZ -0.11507 -0.00218 0.00242 0.03545 0.02438 33 15 H 1S -0.00218 0.00219 0.00060 0.55287 0.07280 34 16 H 1S 0.00242 0.00060 0.04883 0.55216 0.24674 31 32 33 34 31 1PY 1.08813 32 1PZ -0.04793 1.07115 33 15 H 1S 0.80674 -0.10556 0.86534 34 16 H 1S -0.30656 0.70771 -0.00634 0.85079 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.00000 1.02284 3 1PY 0.00000 0.00000 1.02276 4 1PZ 0.00000 0.00000 0.00000 1.11572 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85614 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 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 0.86255 7 4 C 1S 0.00000 1.11901 8 1PX 0.00000 0.00000 1.02284 9 1PY 0.00000 0.00000 0.00000 1.02275 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11572 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 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 0.86255 12 6 H 1S 0.00000 0.85614 13 7 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00956 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99309 16 1PZ 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 1PZ 1.05070 17 8 C 1S 0.00000 1.10056 18 1PX 0.00000 0.00000 1.00956 19 1PY 0.00000 0.00000 0.00000 0.99308 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 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 0.86250 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.12397 24 1PX 0.00000 0.00000 0.00000 0.98519 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08812 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 1.07116 27 12 H 1S 0.00000 0.86534 28 13 H 1S 0.00000 0.00000 0.85079 29 14 C 1S 0.00000 0.00000 0.00000 1.12397 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98518 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 1.08813 32 1PZ 0.00000 1.07115 33 15 H 1S 0.00000 0.00000 0.86534 34 16 H 1S 0.00000 0.00000 0.00000 0.85079 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02284 3 1PY 1.02276 4 1PZ 1.11572 5 2 H 1S 0.85614 6 3 H 1S 0.86255 7 4 C 1S 1.11901 8 1PX 1.02284 9 1PY 1.02275 10 1PZ 1.11572 11 5 H 1S 0.86255 12 6 H 1S 0.85614 13 7 C 1S 1.10056 14 1PX 1.00956 15 1PY 0.99309 16 1PZ 1.05070 17 8 C 1S 1.10056 18 1PX 1.00956 19 1PY 0.99308 20 1PZ 1.05070 21 9 H 1S 0.86250 22 10 H 1S 0.86250 23 11 C 1S 1.12397 24 1PX 0.98519 25 1PY 1.08812 26 1PZ 1.07116 27 12 H 1S 0.86534 28 13 H 1S 0.85079 29 14 C 1S 1.12397 30 1PX 0.98518 31 1PY 1.08813 32 1PZ 1.07115 33 15 H 1S 0.86534 34 16 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280328 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856143 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862552 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280328 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862551 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856143 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153905 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153904 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862497 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862497 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268441 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865341 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 H 0.000000 0.000000 0.000000 0.000000 7 C 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 0.850794 0.000000 0.000000 0.000000 14 C 0.000000 4.268441 0.000000 0.000000 15 H 0.000000 0.000000 0.865341 0.000000 16 H 0.000000 0.000000 0.000000 0.850794 Mulliken charges: 1 1 C -0.280328 2 H 0.143857 3 H 0.137448 4 C -0.280328 5 H 0.137449 6 H 0.143857 7 C -0.153905 8 C -0.153904 9 H 0.137503 10 H 0.137503 11 C -0.268441 12 H 0.134659 13 H 0.149206 14 C -0.268441 15 H 0.134659 16 H 0.149206 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000977 4 C 0.000978 7 C -0.016402 8 C -0.016401 11 C 0.015424 14 C 0.015424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= 0.0000 Z= 0.1478 Tot= 0.5518 N-N= 1.440469913729D+02 E-N=-2.461439703019D+02 KE=-2.102706655115D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075206 2 O -0.952669 -0.971434 3 O -0.926217 -0.941260 4 O -0.805963 -0.818324 5 O -0.751843 -0.777569 6 O -0.656493 -0.680202 7 O -0.619263 -0.613090 8 O -0.588256 -0.586490 9 O -0.530476 -0.499586 10 O -0.512344 -0.489806 11 O -0.501746 -0.505152 12 O -0.462288 -0.453820 13 O -0.461049 -0.480588 14 O -0.440220 -0.447710 15 O -0.429249 -0.457708 16 O -0.327549 -0.360860 17 O -0.325330 -0.354729 18 V 0.017321 -0.260070 19 V 0.030666 -0.254564 20 V 0.098261 -0.218327 21 V 0.184947 -0.168040 22 V 0.193658 -0.188134 23 V 0.209698 -0.151705 24 V 0.210098 -0.237065 25 V 0.216293 -0.211597 26 V 0.218228 -0.178891 27 V 0.224918 -0.243705 28 V 0.229013 -0.244548 29 V 0.234956 -0.245859 30 V 0.238252 -0.189015 31 V 0.239728 -0.207081 32 V 0.244455 -0.201745 33 V 0.244616 -0.228607 34 V 0.249276 -0.209640 Total kinetic energy from orbitals=-2.102706655115D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RPM6|ZDO|C6H10|SSH214|18-Mar-2017|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,2.724521548,0.2321925886 ,-0.0006255625|H,2.8868004652,-0.3205464545,-0.9180948016|H,2.19567472 58,-0.3225526909,0.7642455721|C,2.7278737882,1.6139455201,-0.000730665 9|H,2.2017235132,2.1713669618,0.7640545122|H,2.8928339929,2.1657506387 ,-0.9182839284|C,5.441170786,0.210927583,-0.0317977322|C,5.4445926933, 1.6220305289,-0.0319005868|H,6.0260579727,-0.3078461203,-0.7908499754| H,6.0319891872,2.1378510142,-0.7910277258|C,4.5657474697,2.3289230393, 0.7628871743|H,4.4546574641,3.3996010578,0.6539764977|H,4.2493665654,1 .9597626391,1.7334850485|C,4.5589084867,-0.4915787615,0.7630932608|H,4 .4426270297,-1.5617212267,0.6543378803|H,4.2443231918,-0.1207480776,1. 7336380329||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=9.717 e-009|RMSF=4.273e-008|Dipole=-0.2091681,0.0005117,0.0581479|PG=C01 [X( C6H10)]||@ NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 18 17:29:36 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\ts_pop_sat.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.724521548,0.2321925886,-0.0006255625 H,0,2.8868004652,-0.3205464545,-0.9180948016 H,0,2.1956747258,-0.3225526909,0.7642455721 C,0,2.7278737882,1.6139455201,-0.0007306659 H,0,2.2017235132,2.1713669618,0.7640545122 H,0,2.8928339929,2.1657506387,-0.9182839284 C,0,5.441170786,0.210927583,-0.0317977322 C,0,5.4445926933,1.6220305289,-0.0319005868 H,0,6.0260579727,-0.3078461203,-0.7908499754 H,0,6.0319891872,2.1378510142,-0.7910277258 C,0,4.5657474697,2.3289230393,0.7628871743 H,0,4.4546574641,3.3996010578,0.6539764977 H,0,4.2493665654,1.9597626391,1.7334850485 C,0,4.5589084867,-0.4915787615,0.7630932608 H,0,4.4426270297,-1.5617212267,0.6543378803 H,0,4.2443231918,-0.1207480776,1.7336380329 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0828 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0828 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0833 calculate D2E/DX2 analytically ! ! R7 R(4,11) 2.1147 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.4111 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(7,14) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.3798 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0819 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0856 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2046 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.65 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 90.0738 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9015 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 89.611 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 109.8875 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.9015 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.65 calculate D2E/DX2 analytically ! ! A9 A(1,4,11) 109.8875 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.2046 calculate D2E/DX2 analytically ! ! A11 A(5,4,11) 89.6109 calculate D2E/DX2 analytically ! ! A12 A(6,4,11) 90.0739 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 118.3418 calculate D2E/DX2 analytically ! ! A14 A(8,7,14) 120.7131 calculate D2E/DX2 analytically ! ! A15 A(9,7,14) 120.141 calculate D2E/DX2 analytically ! ! A16 A(7,8,10) 118.3418 calculate D2E/DX2 analytically ! ! A17 A(7,8,11) 120.7131 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 120.141 calculate D2E/DX2 analytically ! ! A19 A(4,11,8) 99.9243 calculate D2E/DX2 analytically ! ! A20 A(4,11,12) 102.0635 calculate D2E/DX2 analytically ! ! A21 A(4,11,13) 87.3974 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 120.9587 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 121.7653 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.3664 calculate D2E/DX2 analytically ! ! A25 A(1,14,7) 99.9244 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 102.0635 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 87.3973 calculate D2E/DX2 analytically ! ! A28 A(7,14,15) 120.9586 calculate D2E/DX2 analytically ! ! A29 A(7,14,16) 121.7654 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.3664 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 155.5172 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0001 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,11) -102.4718 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -155.5175 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,11) 102.0108 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) -102.0112 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) 102.4715 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,11) -0.0003 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,7) 70.7887 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -54.0606 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -167.4058 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,7) -175.0066 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) 60.1441 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) -53.2011 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,7) -52.0714 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) -176.9207 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) 69.7341 calculate D2E/DX2 analytically ! ! D19 D(1,4,11,8) 52.0719 calculate D2E/DX2 analytically ! ! D20 D(1,4,11,12) 176.9212 calculate D2E/DX2 analytically ! ! D21 D(1,4,11,13) -69.7336 calculate D2E/DX2 analytically ! ! D22 D(5,4,11,8) 175.0071 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,12) -60.1436 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,13) 53.2016 calculate D2E/DX2 analytically ! ! D25 D(6,4,11,8) -70.7882 calculate D2E/DX2 analytically ! ! D26 D(6,4,11,12) 54.061 calculate D2E/DX2 analytically ! ! D27 D(6,4,11,13) 167.4063 calculate D2E/DX2 analytically ! ! D28 D(9,7,8,10) 0.0 calculate D2E/DX2 analytically ! ! D29 D(9,7,8,11) 169.7453 calculate D2E/DX2 analytically ! ! D30 D(14,7,8,10) -169.7453 calculate D2E/DX2 analytically ! ! D31 D(14,7,8,11) 0.0 calculate D2E/DX2 analytically ! ! D32 D(8,7,14,1) 59.6271 calculate D2E/DX2 analytically ! ! D33 D(8,7,14,15) 170.2598 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,16) -33.475 calculate D2E/DX2 analytically ! ! D35 D(9,7,14,1) -109.9343 calculate D2E/DX2 analytically ! ! D36 D(9,7,14,15) 0.6984 calculate D2E/DX2 analytically ! ! D37 D(9,7,14,16) 156.9636 calculate D2E/DX2 analytically ! ! D38 D(7,8,11,4) -59.6272 calculate D2E/DX2 analytically ! ! D39 D(7,8,11,12) -170.2598 calculate D2E/DX2 analytically ! ! D40 D(7,8,11,13) 33.475 calculate D2E/DX2 analytically ! ! D41 D(10,8,11,4) 109.9342 calculate D2E/DX2 analytically ! ! D42 D(10,8,11,12) -0.6985 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,13) -156.9636 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 2.724522 0.232193 -0.000626 2 1 0 2.886800 -0.320546 -0.918095 3 1 0 2.195675 -0.322553 0.764246 4 6 0 2.727874 1.613946 -0.000731 5 1 0 2.201724 2.171367 0.764055 6 1 0 2.892834 2.165751 -0.918284 7 6 0 5.441171 0.210928 -0.031798 8 6 0 5.444593 1.622031 -0.031901 9 1 0 6.026058 -0.307846 -0.790850 10 1 0 6.031989 2.137851 -0.791028 11 6 0 4.565747 2.328923 0.762887 12 1 0 4.454657 3.399601 0.653976 13 1 0 4.249367 1.959763 1.733485 14 6 0 4.558908 -0.491579 0.763093 15 1 0 4.442627 -1.561721 0.654338 16 1 0 4.244323 -0.120748 1.733638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083330 0.000000 3 H 1.082797 1.818771 0.000000 4 C 1.381757 2.146875 2.149058 0.000000 5 H 2.149058 3.083600 2.493927 1.082797 0.000000 6 H 2.146875 2.486304 3.083600 1.083330 1.818771 7 C 2.716911 2.755503 3.384011 3.054735 3.869202 8 C 3.054736 3.331853 3.869202 2.716910 3.384009 9 H 3.437476 3.141861 4.134051 3.898152 4.815575 10 H 3.898155 3.994005 4.815576 3.437474 4.134046 11 C 2.892982 3.558687 3.556342 2.114730 2.369269 12 H 3.668017 4.332330 4.355409 2.568850 2.568343 13 H 2.883885 3.753301 3.219633 2.332817 2.275393 14 C 2.114731 2.377307 2.369271 2.892982 3.556347 15 H 2.568850 2.536465 2.568348 3.668018 4.355414 16 H 2.332817 2.985712 2.275392 2.883889 3.219642 6 7 8 9 10 6 H 0.000000 7 C 3.331848 0.000000 8 C 2.755500 1.411107 0.000000 9 H 3.993997 1.089669 2.153725 0.000000 10 H 3.141857 2.153725 1.089669 2.445704 0.000000 11 C 2.377310 2.425653 1.379766 3.391041 2.145000 12 H 2.536470 3.407511 2.147127 4.278082 2.483551 13 H 2.985714 2.755911 2.158521 3.830268 3.095581 14 C 3.558684 1.379766 2.425654 2.145000 3.391041 15 H 4.332326 2.147127 3.407511 2.483551 4.278082 16 H 3.753304 2.158522 2.755912 3.095581 3.830268 11 12 13 14 15 11 C 0.000000 12 H 1.081921 0.000000 13 H 1.085558 1.811248 0.000000 14 C 2.820510 3.894105 2.654534 0.000000 15 H 3.894105 4.961337 3.688192 1.081921 0.000000 16 H 2.654536 3.688193 2.080517 1.085558 1.811247 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 1.456481 0.690896 -0.253909 2 1 0 1.292862 1.243240 -1.171378 3 1 0 1.983981 1.246922 0.510962 4 6 0 1.456478 -0.690861 -0.254014 5 1 0 1.983978 -1.247005 0.510771 6 1 0 1.292856 -1.243064 -1.171567 7 6 0 -1.260212 0.705575 -0.285081 8 6 0 -1.260213 -0.705532 -0.285184 9 1 0 -1.846355 1.222929 -1.044133 10 1 0 -1.846358 -1.222775 -1.044311 11 6 0 -0.379657 -1.410292 0.509604 12 1 0 -0.265972 -2.480697 0.400693 13 1 0 -0.064172 -1.040366 1.480202 14 6 0 -0.379656 1.410218 0.509810 15 1 0 -0.265969 2.480639 0.401054 16 1 0 -0.064172 1.040151 1.480355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991503 3.8661931 2.4556557 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.752349309730 1.305604076674 -0.479818403457 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 2.443155353776 2.349383007741 -2.213584000688 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 3.749180696117 2.356340342140 0.965578568028 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 2.752344444941 -1.305538231590 -0.480017020048 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 3.749175044881 -2.356498660667 0.965217517064 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 H6 Shell 6 S 6 bf 12 - 12 2.443143619437 -2.349051417654 -2.213941398385 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 C7 Shell 7 SP 6 bf 13 - 16 -2.381456081193 1.333343784838 -0.538725267105 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 C8 Shell 8 SP 6 bf 17 - 20 -2.381458142297 -1.333262168780 -0.538919634173 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 -3.489105983226 2.311001708268 -1.973126127208 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 -3.489110366151 -2.310709670856 -1.973462026927 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 -0.717447899284 -2.665065425991 0.963011568096 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 -0.502613958640 -4.687838798969 0.757200216400 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 -0.121267549795 -1.966006051340 2.797175735486 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 -0.717445100856 2.664926203339 0.963401015265 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 -0.502608055895 4.687729139173 0.757883130675 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -0.121267986744 1.965600971224 2.797464834090 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 144.0469913729 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: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\ts_pop_sat.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=895124. 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) = 0.112860179681 A.U. after 2 cycles NFock= 1 Conv=0.22D-08 -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=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.96D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.68D-09 Max=2.64D-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 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.27704 0.50618 -0.11935 -0.12801 0.40900 2 1PX -0.04593 0.04485 0.03282 -0.05738 0.03695 3 1PY -0.06286 -0.14402 -0.08516 0.08314 0.27844 4 1PZ 0.01255 -0.00511 -0.01093 0.06220 -0.00317 5 2 H 1S 0.11892 0.19663 -0.08207 -0.05941 0.27196 6 3 H 1S 0.11321 0.21069 -0.07933 -0.01904 0.28971 7 4 C 1S 0.27704 0.50618 0.11935 -0.12801 -0.40900 8 1PX -0.04593 0.04485 -0.03282 -0.05738 -0.03695 9 1PY 0.06285 0.14402 -0.08517 -0.08315 0.27844 10 1PZ 0.01256 -0.00508 0.01092 0.06219 0.00321 11 5 H 1S 0.11321 0.21069 0.07933 -0.01904 -0.28971 12 6 H 1S 0.11892 0.19663 0.08207 -0.05941 -0.27196 13 7 C 1S 0.42077 -0.30402 -0.28784 -0.26962 -0.18319 14 1PX 0.08918 0.01585 -0.08311 0.14988 0.01603 15 1PY -0.06852 0.06944 -0.20465 0.20394 -0.12114 16 1PZ 0.05900 -0.01161 -0.06472 0.17740 -0.00872 17 8 C 1S 0.42077 -0.30402 0.28784 -0.26962 0.18319 18 1PX 0.08918 0.01585 0.08311 0.14988 -0.01603 19 1PY 0.06851 -0.06943 -0.20466 -0.20396 -0.12114 20 1PZ 0.05901 -0.01162 0.06469 0.17737 0.00870 21 9 H 1S 0.13872 -0.12363 -0.13519 -0.18306 -0.11911 22 10 H 1S 0.13872 -0.12363 0.13519 -0.18306 0.11911 23 11 C 1S 0.34936 -0.08932 0.47058 0.36868 0.04134 24 1PX -0.04147 0.11783 -0.05603 0.05847 -0.16478 25 1PY 0.09846 -0.03982 -0.01112 -0.08495 0.02308 26 1PZ -0.05784 0.03547 -0.05757 0.12102 -0.05069 27 12 H 1S 0.12145 -0.01629 0.22680 0.21652 -0.00735 28 13 H 1S 0.16153 -0.00775 0.17524 0.23629 -0.03396 29 14 C 1S 0.34936 -0.08932 -0.47058 0.36868 -0.04134 30 1PX -0.04147 0.11783 0.05603 0.05847 0.16478 31 1PY -0.09845 0.03982 -0.01113 0.08494 0.02307 32 1PZ -0.05786 0.03548 0.05757 0.12103 0.05069 33 15 H 1S 0.12145 -0.01629 -0.22680 0.21652 0.00735 34 16 H 1S 0.16153 -0.00775 -0.17524 0.23629 0.03396 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S 0.14379 0.01035 -0.00305 -0.02074 0.02208 2 1PX 0.03184 0.00561 0.20020 -0.10984 -0.11571 3 1PY 0.09366 0.09573 0.04462 0.19081 -0.56139 4 1PZ -0.04971 -0.13627 0.42618 -0.22201 -0.02995 5 2 H 1S 0.12473 0.11913 -0.24209 0.19873 -0.17007 6 3 H 1S 0.07765 -0.02117 0.28216 -0.07456 -0.25521 7 4 C 1S -0.14379 0.01034 -0.00305 -0.02074 0.02208 8 1PX -0.03184 0.00561 0.20020 -0.10984 -0.11571 9 1PY 0.09365 -0.09571 -0.04468 -0.19078 0.56139 10 1PZ 0.04972 -0.13628 0.42618 -0.22203 -0.02987 11 5 H 1S -0.07765 -0.02117 0.28216 -0.07456 -0.25521 12 6 H 1S -0.12473 0.11913 -0.24209 0.19873 -0.17007 13 7 C 1S 0.28060 0.00137 0.02506 -0.01989 -0.01978 14 1PX -0.07045 -0.13022 -0.20765 -0.18648 -0.14027 15 1PY 0.16664 0.29725 -0.03800 -0.28610 0.05530 16 1PZ -0.11740 -0.23163 -0.13232 -0.16014 -0.07084 17 8 C 1S -0.28060 0.00137 0.02506 -0.01989 -0.01978 18 1PX 0.07045 -0.13022 -0.20765 -0.18648 -0.14027 19 1PY 0.16662 -0.29722 0.03802 0.28612 -0.05529 20 1PZ 0.11742 -0.23168 -0.13232 -0.16010 -0.07085 21 9 H 1S 0.25961 0.24392 0.13830 0.04722 0.10223 22 10 H 1S -0.25961 0.24392 0.13830 0.04722 0.10223 23 11 C 1S 0.23980 0.06010 -0.00922 -0.00422 0.02878 24 1PX 0.14988 -0.01548 0.08310 0.24090 0.00974 25 1PY -0.11919 -0.34622 -0.09874 -0.04819 -0.04905 26 1PZ 0.25302 -0.15539 0.15882 0.30683 0.14785 27 12 H 1S 0.18742 0.26313 0.05771 0.03526 0.03389 28 13 H 1S 0.24393 -0.14806 0.10463 0.23686 0.10529 29 14 C 1S -0.23981 0.06010 -0.00922 -0.00422 0.02878 30 1PX -0.14988 -0.01548 0.08310 0.24090 0.00974 31 1PY -0.11916 0.34624 0.09871 0.04814 0.04903 32 1PZ -0.25304 -0.15534 0.15883 0.30684 0.14786 33 15 H 1S -0.18742 0.26313 0.05771 0.03526 0.03389 34 16 H 1S -0.24393 -0.14806 0.10463 0.23686 0.10529 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.02236 -0.01004 -0.00109 -0.00357 0.00034 2 1PX -0.00027 -0.30324 0.11915 -0.16842 0.15852 3 1PY -0.00353 -0.03418 -0.00186 0.10864 0.00093 4 1PZ -0.04546 0.18954 0.26982 0.04929 0.37579 5 2 H 1S 0.02447 -0.09170 -0.19978 0.03131 -0.27943 6 3 H 1S -0.03497 -0.02500 0.20544 0.00884 0.28240 7 4 C 1S 0.02236 -0.01004 0.00109 -0.00357 -0.00034 8 1PX 0.00027 -0.30324 -0.11914 -0.16842 -0.15852 9 1PY -0.00353 0.03416 -0.00182 -0.10865 0.00099 10 1PZ 0.04546 0.18954 -0.26982 0.04927 -0.37579 11 5 H 1S 0.03497 -0.02500 -0.20543 0.00884 -0.28240 12 6 H 1S -0.02447 -0.09169 0.19978 0.03132 0.27944 13 7 C 1S -0.06367 -0.02309 0.06558 -0.04696 -0.02028 14 1PX -0.14277 0.28465 -0.25117 0.04237 0.14715 15 1PY 0.00407 -0.18481 0.02543 0.38709 0.00537 16 1PZ -0.20135 -0.27618 -0.20670 -0.19840 0.13756 17 8 C 1S 0.06367 -0.02309 -0.06558 -0.04696 0.02028 18 1PX 0.14278 0.28466 0.25116 0.04237 -0.14715 19 1PY 0.00404 0.18485 0.02539 -0.38706 0.00539 20 1PZ 0.20135 -0.27615 0.20671 -0.19846 -0.13756 21 9 H 1S 0.12695 -0.05447 0.27262 0.22248 -0.16190 22 10 H 1S -0.12695 -0.05447 -0.27262 0.22248 0.16190 23 11 C 1S 0.05074 0.00702 0.05268 -0.00573 -0.01051 24 1PX -0.08749 0.31292 -0.11381 0.07425 0.10597 25 1PY 0.48468 -0.04634 -0.01138 0.32991 0.05689 26 1PZ 0.11765 -0.22627 -0.29472 0.03737 0.23676 27 12 H 1S -0.34735 0.08495 0.05380 -0.26969 -0.06256 28 13 H 1S 0.18668 -0.09127 -0.20047 0.15849 0.18450 29 14 C 1S -0.05074 0.00702 -0.05268 -0.00573 0.01051 30 1PX 0.08749 0.31293 0.11380 0.07424 -0.10597 31 1PY 0.48470 0.04637 -0.01143 -0.32991 0.05693 32 1PZ -0.11758 -0.22626 0.29473 0.03732 -0.23675 33 15 H 1S 0.34735 0.08495 -0.05381 -0.26969 0.06257 34 16 H 1S -0.18668 -0.09126 0.20047 0.15849 -0.18451 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S 0.02556 -0.07512 -0.04536 -0.07011 -0.05848 2 1PX 0.21796 0.47732 0.21411 0.48717 0.34848 3 1PY 0.02271 -0.09999 -0.04214 -0.07027 -0.05630 4 1PZ -0.10894 -0.18578 -0.09085 -0.19700 -0.14646 5 2 H 1S 0.07567 -0.02350 -0.04274 0.03128 0.00195 6 3 H 1S 0.05218 -0.01008 -0.04855 0.04306 -0.00079 7 4 C 1S -0.02556 -0.07512 -0.04536 0.07011 0.05848 8 1PX -0.21797 0.47732 0.21411 -0.48717 -0.34848 9 1PY 0.02270 0.10002 0.04216 -0.07030 -0.05632 10 1PZ 0.10895 -0.18577 -0.09084 0.19699 0.14645 11 5 H 1S -0.05218 -0.01009 -0.04855 -0.04306 0.00079 12 6 H 1S -0.07567 -0.02350 -0.04274 -0.03128 -0.00195 13 7 C 1S -0.00048 -0.00637 0.00425 -0.01677 0.05368 14 1PX -0.20660 0.34180 -0.22891 0.34364 -0.30370 15 1PY 0.03526 -0.02181 0.04733 -0.00926 0.00287 16 1PZ 0.25412 -0.29662 0.20903 -0.29249 0.29852 17 8 C 1S 0.00048 -0.00637 0.00425 0.01677 -0.05368 18 1PX 0.20659 0.34181 -0.22891 -0.34364 0.30370 19 1PY 0.03530 0.02186 -0.04736 -0.00930 0.00291 20 1PZ -0.25411 -0.29662 0.20902 0.29249 -0.29852 21 9 H 1S -0.05374 0.00665 0.03355 0.01098 -0.00101 22 10 H 1S 0.05373 0.00665 0.03355 -0.01098 0.00101 23 11 C 1S 0.05753 0.04447 0.08129 -0.01821 -0.04925 24 1PX 0.46801 0.03523 0.47982 0.03023 -0.34798 25 1PY 0.16008 0.03825 0.14471 -0.00642 -0.09822 26 1PZ -0.26437 0.04251 -0.28361 -0.02152 0.17989 27 12 H 1S -0.04132 -0.00872 -0.00709 -0.00185 -0.02129 28 13 H 1S 0.00662 0.09705 -0.01202 -0.07275 0.01733 29 14 C 1S -0.05753 0.04447 0.08129 0.01821 0.04925 30 1PX -0.46801 0.03522 0.47982 -0.03023 0.34798 31 1PY 0.16005 -0.03825 -0.14467 -0.00642 -0.09820 32 1PZ 0.26439 0.04251 -0.28363 0.02152 -0.17990 33 15 H 1S 0.04132 -0.00872 -0.00709 0.00185 0.02129 34 16 H 1S -0.00662 0.09705 -0.01202 0.07275 -0.01733 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.01088 0.00309 -0.20516 -0.02494 -0.01620 2 1PX 0.00024 -0.01142 0.06817 -0.17216 0.00049 3 1PY 0.02359 0.00186 0.62750 -0.02124 -0.01621 4 1PZ -0.00049 -0.00453 -0.02595 -0.39932 0.04769 5 2 H 1S -0.00329 -0.00747 -0.16664 -0.36573 0.06333 6 3 H 1S -0.00908 0.00537 -0.16550 0.41241 -0.02796 7 4 C 1S 0.01088 0.00309 0.20516 -0.02492 -0.01620 8 1PX -0.00024 -0.01142 -0.06815 -0.17217 0.00049 9 1PY 0.02359 -0.00186 0.62749 0.02136 0.01620 10 1PZ 0.00049 -0.00453 0.02608 -0.39931 0.04769 11 5 H 1S 0.00908 0.00537 0.16546 0.41243 -0.02796 12 6 H 1S 0.00329 -0.00747 0.16668 -0.36572 0.06333 13 7 C 1S -0.14341 0.07214 0.00624 0.02409 0.24199 14 1PX 0.05714 0.29667 0.00662 0.00117 0.07229 15 1PY 0.56923 0.06224 -0.03702 0.01723 0.15070 16 1PZ 0.04741 0.29521 -0.00634 0.00458 0.06972 17 8 C 1S 0.14341 0.07214 -0.00624 0.02409 0.24199 18 1PX -0.05714 0.29667 -0.00662 0.00117 0.07229 19 1PY 0.56924 -0.06228 -0.03702 -0.01723 -0.15071 20 1PZ -0.04733 0.29520 0.00634 0.00458 0.06970 21 9 H 1S -0.11076 0.31075 0.01451 -0.02076 -0.16610 22 10 H 1S 0.11076 0.31075 -0.01450 -0.02076 -0.16610 23 11 C 1S 0.03955 -0.14401 -0.02920 -0.01866 -0.14537 24 1PX -0.13003 0.22019 0.00107 0.00920 0.10937 25 1PY 0.22591 -0.08929 0.00194 -0.03997 -0.40399 26 1PZ -0.02701 0.31191 -0.00551 -0.01830 -0.07993 27 12 H 1S 0.24692 0.04557 0.02658 -0.02823 -0.29823 28 13 H 1S -0.07519 -0.20589 0.01954 0.03862 0.28606 29 14 C 1S -0.03955 -0.14401 0.02920 -0.01866 -0.14537 30 1PX 0.13003 0.22019 -0.00107 0.00920 0.10937 31 1PY 0.22591 0.08924 0.00193 0.03997 0.40400 32 1PZ 0.02704 0.31192 0.00552 -0.01829 -0.07987 33 15 H 1S -0.24692 0.04557 -0.02658 -0.02823 -0.29823 34 16 H 1S 0.07519 -0.20588 -0.01955 0.03862 0.28606 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.00714 -0.08897 0.09920 -0.47079 0.02677 2 1PX -0.01919 -0.03850 0.02250 -0.13198 -0.00498 3 1PY 0.00766 0.02378 0.06792 0.03109 -0.04026 4 1PZ 0.00276 -0.01452 -0.01957 -0.06232 -0.02915 5 2 H 1S 0.00440 0.03595 -0.10352 0.25303 -0.01885 6 3 H 1S 0.00311 0.07165 -0.07822 0.40772 0.02326 7 4 C 1S 0.00714 0.08897 0.09920 0.47079 -0.02677 8 1PX 0.01919 0.03850 0.02250 0.13198 0.00498 9 1PY 0.00766 0.02378 -0.06791 0.03108 -0.04026 10 1PZ -0.00276 0.01452 -0.01958 0.06232 0.02914 11 5 H 1S -0.00311 -0.07165 -0.07822 -0.40772 -0.02326 12 6 H 1S -0.00440 -0.03595 -0.10352 -0.25303 0.01885 13 7 C 1S 0.35223 0.34028 -0.00627 -0.07378 0.15139 14 1PX 0.24864 -0.13161 -0.05830 0.04253 0.07863 15 1PY 0.03118 -0.05530 -0.03317 -0.00474 -0.28447 16 1PZ 0.17394 -0.15566 -0.08053 0.07037 0.10162 17 8 C 1S -0.35223 -0.34028 -0.00627 0.07378 -0.15139 18 1PX -0.24864 0.13161 -0.05830 -0.04253 -0.07863 19 1PY 0.03120 -0.05532 0.03318 -0.00473 -0.28446 20 1PZ -0.17394 0.15565 -0.08053 -0.07037 -0.10166 21 9 H 1S -0.04822 -0.39979 -0.05178 0.11422 0.11028 22 10 H 1S 0.04822 0.39979 -0.05178 -0.11422 -0.11028 23 11 C 1S 0.21335 0.16686 0.39967 0.00832 -0.18661 24 1PX -0.23198 0.01933 0.04586 -0.01075 -0.05087 25 1PY 0.03876 0.11582 -0.14267 -0.01539 0.36976 26 1PZ -0.34142 0.15119 0.14480 0.01119 0.00781 27 12 H 1S -0.14852 0.00142 -0.38442 -0.00016 0.43425 28 13 H 1S 0.20145 -0.31414 -0.32121 0.00304 0.02469 29 14 C 1S -0.21335 -0.16686 0.39967 -0.00832 0.18661 30 1PX 0.23198 -0.01933 0.04586 0.01075 0.05087 31 1PY 0.03871 0.11584 0.14265 -0.01539 0.36976 32 1PZ 0.34143 -0.15117 0.14482 -0.01119 -0.00776 33 15 H 1S 0.14852 -0.00141 -0.38442 0.00016 -0.43425 34 16 H 1S -0.20145 0.31414 -0.32121 -0.00304 -0.02469 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.04507 -0.10758 -0.35921 -0.06477 2 1PX -0.00377 0.16399 -0.05227 0.01037 3 1PY -0.03320 0.00523 -0.27294 -0.01619 4 1PZ 0.00746 0.45117 0.04747 -0.00112 5 2 H 1S 0.04562 0.42632 0.37425 0.05669 6 3 H 1S 0.04083 -0.27108 0.33141 0.05594 7 4 C 1S -0.04507 0.10758 -0.35921 0.06477 8 1PX -0.00377 -0.16399 -0.05227 -0.01037 9 1PY 0.03320 0.00530 0.27293 -0.01619 10 1PZ 0.00747 -0.45117 0.04752 0.00112 11 5 H 1S 0.04083 0.27107 0.33141 -0.05594 12 6 H 1S 0.04562 -0.42632 0.37424 -0.05669 13 7 C 1S -0.29820 0.01265 0.01757 0.06275 14 1PX 0.06807 0.01031 -0.03853 -0.19797 15 1PY -0.24346 -0.02371 0.01496 0.05209 16 1PZ 0.12820 0.01399 -0.02865 -0.26129 17 8 C 1S -0.29820 -0.01265 0.01757 -0.06275 18 1PX 0.06807 -0.01031 -0.03853 0.19797 19 1PY 0.24344 -0.02371 -0.01496 0.05205 20 1PZ 0.12823 -0.01400 -0.02865 0.26130 21 9 H 1S 0.39639 0.01093 -0.05132 -0.28376 22 10 H 1S 0.39639 -0.01093 -0.05133 0.28376 23 11 C 1S 0.09240 0.00117 0.10171 -0.31167 24 1PX -0.12662 -0.00464 0.04620 -0.02346 25 1PY -0.14321 0.02438 0.01127 -0.08961 26 1PZ -0.22874 0.01043 0.05692 -0.17360 27 12 H 1S -0.19917 0.02438 -0.06166 0.10419 28 13 H 1S 0.17201 -0.01596 -0.12835 0.38437 29 14 C 1S 0.09240 -0.00117 0.10171 0.31167 30 1PX -0.12662 0.00464 0.04620 0.02346 31 1PY 0.14324 0.02438 -0.01128 -0.08964 32 1PZ -0.22872 -0.01042 0.05692 0.17359 33 15 H 1S -0.19917 -0.02438 -0.06166 -0.10419 34 16 H 1S 0.17201 0.01596 -0.12835 -0.38437 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.01112 1.02284 3 1PY 0.05838 0.00965 1.02276 4 1PZ -0.00607 0.03901 -0.00816 1.11572 5 2 H 1S 0.55445 -0.14430 0.39658 -0.69509 0.85614 6 3 H 1S 0.55473 0.38382 0.39854 0.59522 -0.01059 7 4 C 1S 0.30558 -0.07398 -0.49432 0.03023 -0.00745 8 1PX -0.07398 0.66169 -0.05177 -0.22470 0.01684 9 1PY 0.49432 0.05180 -0.64642 -0.02016 -0.01203 10 1PZ 0.03031 -0.22469 0.02003 0.19350 0.00265 11 5 H 1S -0.00971 0.01902 0.01501 -0.01896 0.07692 12 6 H 1S -0.00745 0.01684 0.01203 0.00265 -0.02616 13 7 C 1S -0.00181 0.00221 -0.00068 0.00571 0.00072 14 1PX -0.02102 -0.00769 -0.02388 -0.00273 -0.02824 15 1PY 0.00429 -0.00049 0.00598 0.00784 0.00429 16 1PZ 0.02367 0.01322 0.02095 0.00325 0.02078 17 8 C 1S -0.00625 0.01330 -0.00012 -0.00548 0.00161 18 1PX -0.03933 0.21618 -0.02931 -0.08628 0.00247 19 1PY -0.00579 0.02322 -0.00578 -0.01110 -0.00098 20 1PZ 0.02948 -0.17253 0.02462 0.06739 -0.00104 21 9 H 1S 0.00421 -0.02530 0.00142 0.00860 0.00670 22 10 H 1S 0.00346 -0.00330 0.00007 0.00160 0.00308 23 11 C 1S -0.00427 0.03245 -0.00092 -0.01398 0.00882 24 1PX 0.00869 0.00866 0.02250 -0.00303 0.03341 25 1PY -0.00408 0.00737 0.01018 -0.00281 0.01341 26 1PZ -0.01254 0.01817 -0.01455 -0.00979 -0.01841 27 12 H 1S 0.00903 0.00544 -0.01366 -0.00214 -0.00233 28 13 H 1S -0.00851 0.05383 -0.00734 -0.01924 0.00253 29 14 C 1S 0.01373 -0.13453 0.01943 0.04804 0.00666 30 1PX 0.10900 -0.39980 0.08578 0.17380 0.01389 31 1PY -0.04825 0.14906 -0.01733 -0.05796 -0.00271 32 1PZ -0.06669 0.22197 -0.04990 -0.09426 -0.01080 33 15 H 1S -0.00498 0.00256 0.00106 -0.00025 0.00619 34 16 H 1S 0.00531 -0.02224 -0.00135 0.01235 0.00105 6 7 8 9 10 6 3 H 1S 0.86255 7 4 C 1S -0.00971 1.11901 8 1PX 0.01902 0.01112 1.02284 9 1PY -0.01500 -0.05837 -0.00965 1.02275 10 1PZ -0.01896 -0.00608 0.03901 0.00814 1.11572 11 5 H 1S -0.02605 0.55473 0.38382 -0.39864 0.59516 12 6 H 1S 0.07692 0.55445 -0.14431 -0.39647 -0.69515 13 7 C 1S 0.00801 -0.00625 0.01330 0.00012 -0.00548 14 1PX -0.03161 -0.03933 0.21618 0.02932 -0.08627 15 1PY 0.00795 0.00579 -0.02319 -0.00578 0.01109 16 1PZ 0.03352 0.02948 -0.17254 -0.02463 0.06739 17 8 C 1S 0.00203 -0.00181 0.00221 0.00068 0.00571 18 1PX 0.00865 -0.02102 -0.00769 0.02388 -0.00272 19 1PY 0.00212 -0.00429 0.00048 0.00599 -0.00784 20 1PZ -0.00719 0.02367 0.01322 -0.02095 0.00324 21 9 H 1S 0.00015 0.00346 -0.00330 -0.00007 0.00160 22 10 H 1S 0.00247 0.00421 -0.02530 -0.00142 0.00860 23 11 C 1S 0.00897 0.01373 -0.13453 -0.01943 0.04804 24 1PX 0.03440 0.10900 -0.39980 -0.08581 0.17379 25 1PY 0.01418 0.04826 -0.14909 -0.01734 0.05797 26 1PZ -0.02079 -0.06669 0.22195 0.04991 -0.09424 27 12 H 1S -0.00197 -0.00498 0.00256 -0.00106 -0.00025 28 13 H 1S 0.00585 0.00531 -0.02224 0.00135 0.01235 29 14 C 1S -0.00044 -0.00427 0.03245 0.00092 -0.01398 30 1PX 0.02490 0.00869 0.00866 -0.02250 -0.00303 31 1PY -0.00040 0.00408 -0.00738 0.01018 0.00282 32 1PZ -0.01253 -0.01254 0.01817 0.01455 -0.00979 33 15 H 1S 0.00681 0.00903 0.00544 0.01366 -0.00214 34 16 H 1S 0.00609 -0.00851 0.05383 0.00734 -0.01924 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S -0.01059 0.85614 13 7 C 1S 0.00203 0.00161 1.10056 14 1PX 0.00865 0.00247 -0.05278 1.00956 15 1PY -0.00212 0.00098 0.02899 -0.02693 0.99309 16 1PZ -0.00719 -0.00104 -0.03461 0.00523 -0.02305 17 8 C 1S 0.00801 0.00072 0.28490 -0.01658 -0.48757 18 1PX -0.03161 -0.02823 -0.01658 0.36982 0.01361 19 1PY -0.00795 -0.00429 0.48756 -0.01357 -0.64804 20 1PZ 0.03352 0.02078 0.03092 -0.24243 -0.01659 21 9 H 1S 0.00247 0.00308 0.56720 -0.42548 0.38011 22 10 H 1S 0.00015 0.00670 -0.01954 0.00766 0.01995 23 11 C 1S -0.00044 0.00666 -0.00276 0.00709 0.00748 24 1PX 0.02490 0.01389 0.00241 0.00220 -0.02566 25 1PY 0.00040 0.00271 -0.01311 0.01876 0.01552 26 1PZ -0.01253 -0.01079 -0.00890 0.01477 -0.00069 27 12 H 1S 0.00681 0.00619 0.04892 -0.00308 -0.06705 28 13 H 1S 0.00609 0.00105 -0.01653 0.03882 0.01708 29 14 C 1S 0.00897 0.00882 0.29853 0.36408 0.23882 30 1PX 0.03440 0.03341 -0.33400 0.19646 -0.30656 31 1PY -0.01417 -0.01341 -0.25609 -0.34409 -0.06649 32 1PZ -0.02080 -0.01841 -0.27040 -0.51661 -0.18079 33 15 H 1S -0.00197 -0.00233 -0.01343 -0.01604 -0.00252 34 16 H 1S 0.00585 0.00253 0.00167 -0.02993 -0.00607 16 17 18 19 20 16 1PZ 1.05070 17 8 C 1S 0.03085 1.10056 18 1PX -0.24243 -0.05278 1.00956 19 1PY 0.01645 -0.02899 0.02693 0.99308 20 1PZ 0.31145 -0.03462 0.00523 0.02304 1.05070 21 9 H 1S -0.56412 -0.01954 0.00766 -0.01995 -0.01000 22 10 H 1S -0.01000 0.56720 -0.42548 -0.38002 -0.56417 23 11 C 1S -0.01580 0.29853 0.36408 -0.23885 0.25176 24 1PX 0.02079 -0.33400 0.19646 0.30665 -0.62762 25 1PY -0.00113 0.25613 0.34416 -0.06653 0.12773 26 1PZ -0.01488 -0.27036 -0.51656 0.18077 0.07682 27 12 H 1S 0.00971 -0.01343 -0.01604 0.00252 -0.00266 28 13 H 1S -0.03439 0.00167 -0.02993 0.00607 0.00068 29 14 C 1S 0.25179 -0.00276 0.00709 -0.00748 -0.01580 30 1PX -0.62767 0.00241 0.00220 0.02565 0.02080 31 1PY -0.12775 0.01311 -0.01876 0.01552 0.00114 32 1PZ 0.07677 -0.00890 0.01477 0.00069 -0.01488 33 15 H 1S -0.00266 0.04892 -0.00308 0.06705 0.00972 34 16 H 1S 0.00068 -0.01653 0.03882 -0.01708 -0.03439 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S -0.01510 0.86250 23 11 C 1S 0.03982 -0.01270 1.12397 24 1PX -0.05911 0.01419 0.03118 0.98519 25 1PY 0.02668 -0.00702 -0.03049 0.00292 1.08812 26 1PZ -0.02001 0.02011 0.03544 0.02438 0.04793 27 12 H 1S -0.01274 -0.01991 0.55287 0.07280 -0.80672 28 13 H 1S 0.00759 0.07758 0.55216 0.24674 0.30646 29 14 C 1S -0.01270 0.03982 -0.03375 -0.04138 -0.02946 30 1PX 0.01419 -0.05911 -0.04138 -0.22932 -0.07226 31 1PY 0.00702 -0.02668 0.02946 0.07224 0.02696 32 1PZ 0.02011 -0.02001 0.01850 0.12795 0.04459 33 15 H 1S -0.01991 -0.01274 0.01343 0.01322 0.00996 34 16 H 1S 0.07758 0.00759 0.00452 0.00086 0.01641 26 27 28 29 30 26 1PZ 1.07116 27 12 H 1S -0.10567 0.86534 28 13 H 1S 0.70775 -0.00634 0.85079 29 14 C 1S 0.01850 0.01343 0.00452 1.12397 30 1PX 0.12794 0.01322 0.00086 0.03118 0.98518 31 1PY -0.04457 -0.00996 -0.01641 0.03049 -0.00293 32 1PZ -0.11507 -0.00218 0.00242 0.03545 0.02438 33 15 H 1S -0.00218 0.00219 0.00060 0.55287 0.07280 34 16 H 1S 0.00242 0.00060 0.04883 0.55216 0.24674 31 32 33 34 31 1PY 1.08813 32 1PZ -0.04793 1.07115 33 15 H 1S 0.80674 -0.10556 0.86534 34 16 H 1S -0.30656 0.70771 -0.00634 0.85079 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.00000 1.02284 3 1PY 0.00000 0.00000 1.02276 4 1PZ 0.00000 0.00000 0.00000 1.11572 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85614 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 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 0.86255 7 4 C 1S 0.00000 1.11901 8 1PX 0.00000 0.00000 1.02284 9 1PY 0.00000 0.00000 0.00000 1.02275 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11572 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 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 0.86255 12 6 H 1S 0.00000 0.85614 13 7 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00956 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99309 16 1PZ 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 1PZ 1.05070 17 8 C 1S 0.00000 1.10056 18 1PX 0.00000 0.00000 1.00956 19 1PY 0.00000 0.00000 0.00000 0.99308 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 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 0.86250 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.12397 24 1PX 0.00000 0.00000 0.00000 0.98519 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08812 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 1.07116 27 12 H 1S 0.00000 0.86534 28 13 H 1S 0.00000 0.00000 0.85079 29 14 C 1S 0.00000 0.00000 0.00000 1.12397 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98518 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 1.08813 32 1PZ 0.00000 1.07115 33 15 H 1S 0.00000 0.00000 0.86534 34 16 H 1S 0.00000 0.00000 0.00000 0.85079 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02284 3 1PY 1.02276 4 1PZ 1.11572 5 2 H 1S 0.85614 6 3 H 1S 0.86255 7 4 C 1S 1.11901 8 1PX 1.02284 9 1PY 1.02275 10 1PZ 1.11572 11 5 H 1S 0.86255 12 6 H 1S 0.85614 13 7 C 1S 1.10056 14 1PX 1.00956 15 1PY 0.99309 16 1PZ 1.05070 17 8 C 1S 1.10056 18 1PX 1.00956 19 1PY 0.99308 20 1PZ 1.05070 21 9 H 1S 0.86250 22 10 H 1S 0.86250 23 11 C 1S 1.12397 24 1PX 0.98519 25 1PY 1.08812 26 1PZ 1.07116 27 12 H 1S 0.86534 28 13 H 1S 0.85079 29 14 C 1S 1.12397 30 1PX 0.98518 31 1PY 1.08813 32 1PZ 1.07115 33 15 H 1S 0.86534 34 16 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280328 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856143 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862552 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280328 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862551 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856143 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153905 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153904 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862497 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862497 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268441 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865341 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 H 0.000000 0.000000 0.000000 0.000000 7 C 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 0.850794 0.000000 0.000000 0.000000 14 C 0.000000 4.268441 0.000000 0.000000 15 H 0.000000 0.000000 0.865341 0.000000 16 H 0.000000 0.000000 0.000000 0.850794 Mulliken charges: 1 1 C -0.280328 2 H 0.143857 3 H 0.137448 4 C -0.280328 5 H 0.137449 6 H 0.143857 7 C -0.153905 8 C -0.153904 9 H 0.137503 10 H 0.137503 11 C -0.268441 12 H 0.134659 13 H 0.149206 14 C -0.268441 15 H 0.134659 16 H 0.149206 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000977 4 C 0.000978 7 C -0.016402 8 C -0.016401 11 C 0.015424 14 C 0.015424 APT charges: 1 1 C -0.303757 2 H 0.135704 3 H 0.150697 4 C -0.303756 5 H 0.150697 6 H 0.135703 7 C -0.194370 8 C -0.194370 9 H 0.154274 10 H 0.154274 11 C -0.219739 12 H 0.154927 13 H 0.122228 14 C -0.219739 15 H 0.154927 16 H 0.122228 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017357 4 C -0.017356 7 C -0.040097 8 C -0.040096 11 C 0.057415 14 C 0.057416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= 0.0000 Z= 0.1478 Tot= 0.5518 N-N= 1.440469913729D+02 E-N=-2.461439703002D+02 KE=-2.102706655222D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075206 2 O -0.952669 -0.971434 3 O -0.926217 -0.941260 4 O -0.805963 -0.818324 5 O -0.751843 -0.777569 6 O -0.656493 -0.680202 7 O -0.619263 -0.613090 8 O -0.588256 -0.586490 9 O -0.530476 -0.499586 10 O -0.512344 -0.489806 11 O -0.501746 -0.505152 12 O -0.462288 -0.453820 13 O -0.461049 -0.480588 14 O -0.440220 -0.447710 15 O -0.429249 -0.457708 16 O -0.327549 -0.360860 17 O -0.325330 -0.354729 18 V 0.017321 -0.260070 19 V 0.030666 -0.254564 20 V 0.098261 -0.218327 21 V 0.184947 -0.168040 22 V 0.193658 -0.188134 23 V 0.209698 -0.151705 24 V 0.210098 -0.237065 25 V 0.216293 -0.211597 26 V 0.218228 -0.178891 27 V 0.224918 -0.243705 28 V 0.229013 -0.244548 29 V 0.234956 -0.245859 30 V 0.238252 -0.189015 31 V 0.239728 -0.207081 32 V 0.244455 -0.201745 33 V 0.244616 -0.228607 34 V 0.249276 -0.209640 Total kinetic energy from orbitals=-2.102706655222D+01 Exact polarizability: 62.761 0.000 67.156 6.716 0.002 33.560 Approx polarizability: 52.478 -0.001 60.150 7.644 0.003 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.7087 -2.3657 -1.0777 -0.1757 -0.0063 2.7209 Low frequencies --- 4.0390 145.0650 200.5291 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5135025 4.9021362 3.6311681 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 -- -948.7087 145.0650 200.5291 Red. masses -- 6.8315 2.0454 4.7268 Frc consts -- 3.6227 0.0254 0.1120 IR Inten -- 15.7321 0.5778 2.1965 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.14 -0.12 0.07 -0.04 0.16 -0.02 0.21 0.09 2 1 -0.19 0.05 0.08 0.20 0.21 0.29 0.17 0.30 0.09 3 1 -0.19 0.05 0.08 0.02 -0.28 0.37 0.09 0.09 0.12 4 6 0.31 0.14 -0.12 -0.07 -0.04 -0.16 0.02 0.21 -0.09 5 1 -0.19 -0.05 0.08 -0.02 -0.28 -0.37 -0.09 0.09 -0.12 6 1 -0.19 -0.05 0.08 -0.20 0.21 -0.29 -0.17 0.30 -0.09 7 6 0.03 0.11 0.04 -0.01 -0.02 -0.05 0.12 -0.08 -0.06 8 6 0.03 -0.11 0.04 0.01 -0.02 0.05 -0.12 -0.08 0.06 9 1 0.10 -0.05 -0.13 0.00 -0.08 -0.10 0.22 -0.04 -0.12 10 1 0.10 0.05 -0.13 0.00 -0.08 0.10 -0.22 -0.04 0.12 11 6 -0.33 -0.09 0.09 0.07 0.05 0.05 -0.24 -0.15 0.10 12 1 -0.10 -0.06 0.07 0.06 0.04 0.14 -0.26 -0.14 0.10 13 1 0.25 0.07 -0.17 0.10 0.12 0.02 -0.03 -0.10 0.01 14 6 -0.33 0.09 0.09 -0.07 0.05 -0.05 0.24 -0.15 -0.10 15 1 -0.10 0.06 0.07 -0.06 0.04 -0.14 0.26 -0.14 -0.10 16 1 0.25 -0.07 -0.17 -0.10 0.12 -0.02 0.03 -0.10 -0.01 4 5 6 A A A Frequencies -- 272.3177 355.0708 406.8686 Red. masses -- 2.6565 2.7484 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6347 1.2559 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.07 0.11 0.00 0.00 0.11 0.03 -0.02 2 1 0.20 0.00 0.06 0.09 0.01 0.01 0.18 0.06 -0.01 3 1 0.03 -0.01 0.13 0.09 0.01 0.01 0.17 -0.03 -0.01 4 6 0.10 0.00 0.07 0.11 0.00 0.00 -0.11 0.03 0.02 5 1 0.03 0.01 0.13 0.09 -0.01 0.01 -0.17 -0.03 0.01 6 1 0.20 0.00 0.06 0.09 -0.01 0.01 -0.18 0.06 0.01 7 6 -0.14 0.00 0.09 -0.13 0.00 -0.04 -0.11 -0.03 0.12 8 6 -0.14 0.00 0.09 -0.13 0.00 -0.04 0.11 -0.03 -0.12 9 1 -0.33 -0.04 0.21 -0.19 0.11 0.10 -0.39 0.01 0.36 10 1 -0.33 0.04 0.21 -0.19 -0.11 0.10 0.39 0.01 -0.36 11 6 0.03 -0.07 -0.16 0.02 0.22 0.01 -0.05 -0.01 0.06 12 1 0.03 -0.06 -0.35 0.09 0.21 0.26 0.06 0.00 0.09 13 1 0.12 -0.22 -0.14 0.02 0.47 -0.07 -0.29 0.02 0.13 14 6 0.03 0.07 -0.16 0.02 -0.22 0.01 0.05 -0.01 -0.06 15 1 0.03 0.06 -0.35 0.09 -0.21 0.26 -0.06 0.00 -0.09 16 1 0.12 0.22 -0.14 0.02 -0.47 -0.07 0.29 0.02 -0.13 7 8 9 A A A Frequencies -- 467.4473 592.4200 662.0097 Red. masses -- 3.6317 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5579 3.2333 5.9960 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 2 1 0.29 0.05 -0.11 0.04 0.01 0.00 0.47 0.08 -0.08 3 1 0.30 0.06 -0.14 0.00 0.00 0.01 -0.41 -0.08 0.29 4 6 -0.27 0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 5 1 -0.30 0.06 0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 6 1 -0.29 0.05 0.11 -0.04 0.01 0.00 0.47 -0.08 -0.08 7 6 0.08 -0.04 -0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 8 6 -0.08 -0.04 0.07 0.12 0.13 0.13 0.00 0.00 0.02 9 1 0.25 -0.07 -0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 10 1 -0.25 -0.07 0.22 0.22 0.05 0.08 0.03 0.00 -0.01 11 6 0.09 -0.02 -0.08 0.03 -0.09 0.07 0.01 0.01 0.01 12 1 0.09 -0.02 -0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 13 1 0.01 -0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 14 6 -0.09 -0.02 0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 15 1 -0.09 -0.02 0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 16 1 -0.01 -0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 10 11 12 A A A Frequencies -- 712.9450 796.7857 863.1644 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7718 0.0022 9.0548 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.03 2 1 -0.01 -0.02 -0.02 -0.03 0.02 0.03 -0.04 0.42 0.26 3 1 0.04 0.01 -0.04 -0.06 -0.02 0.04 0.22 -0.42 0.16 4 6 0.03 0.00 -0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.03 5 1 0.04 -0.01 -0.04 0.06 -0.02 -0.04 0.22 0.42 0.16 6 1 -0.01 0.02 -0.02 0.03 0.02 -0.03 -0.04 -0.42 0.26 7 6 -0.05 -0.01 0.03 0.07 -0.02 -0.03 -0.01 0.00 0.00 8 6 -0.05 0.01 0.03 -0.07 -0.02 0.03 -0.01 0.00 0.00 9 1 0.28 -0.02 -0.24 -0.05 -0.01 0.06 0.03 0.00 -0.03 10 1 0.28 0.02 -0.24 0.05 -0.01 -0.06 0.03 0.00 -0.03 11 6 0.00 0.04 0.02 -0.02 0.03 0.03 0.00 0.00 0.00 12 1 0.32 0.10 -0.31 0.40 0.11 -0.33 0.00 0.00 0.00 13 1 -0.29 -0.16 0.18 -0.36 -0.14 0.20 0.02 -0.01 -0.01 14 6 0.00 -0.04 0.02 0.02 0.03 -0.03 0.00 0.00 0.00 15 1 0.32 -0.10 -0.31 -0.40 0.11 0.33 0.00 0.00 0.00 16 1 -0.29 0.16 0.18 0.36 -0.14 -0.20 0.02 0.01 -0.01 13 14 15 A A A Frequencies -- 897.9687 924.2075 927.0330 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9051 26.7725 0.8794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 2 1 -0.24 -0.01 0.07 -0.10 0.02 0.03 0.46 -0.02 -0.13 3 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 -0.45 0.02 0.25 4 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.01 0.00 0.05 5 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 6 1 -0.24 0.01 0.07 -0.10 -0.02 0.03 -0.46 -0.02 0.13 7 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 8 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 9 1 0.20 -0.06 -0.19 -0.34 0.02 0.27 0.00 0.02 0.03 10 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 11 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 12 1 0.32 0.02 0.06 0.45 0.03 -0.03 -0.01 0.00 -0.02 13 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.04 -0.01 -0.02 14 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 15 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 16 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.04 -0.01 0.02 16 17 18 A A A Frequencies -- 954.6957 973.5346 1035.6155 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4570 2.0765 0.7640 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 2 1 0.21 -0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 0.10 3 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 0.05 0.16 4 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 5 1 0.21 0.02 -0.10 0.00 0.02 0.01 0.28 0.05 -0.16 6 1 0.21 0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 -0.10 7 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 0.01 0.02 -0.02 8 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 -0.01 0.02 0.02 9 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 0.03 0.07 0.00 10 1 0.10 0.11 -0.17 0.48 0.03 -0.42 -0.03 0.07 0.00 11 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 0.03 -0.03 -0.02 12 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 -0.19 -0.08 0.27 13 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 -0.39 -0.02 0.12 14 6 0.01 0.10 -0.03 -0.02 0.02 0.02 -0.03 -0.03 0.02 15 1 0.04 0.11 0.42 0.17 -0.01 -0.05 0.19 -0.08 -0.27 16 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 0.39 -0.02 -0.12 19 20 21 A A A Frequencies -- 1047.8448 1092.2931 1092.6736 Red. masses -- 1.4826 1.2133 1.3315 Frc consts -- 0.9591 0.8529 0.9366 IR Inten -- 10.1485 111.4569 2.0009 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.05 -0.01 -0.02 -0.09 0.01 0.02 2 1 -0.20 0.04 0.05 -0.36 0.08 0.11 0.34 -0.01 -0.07 3 1 -0.13 0.02 0.08 -0.31 0.07 0.16 0.26 -0.09 -0.13 4 6 -0.03 0.00 0.01 0.05 0.01 -0.02 0.09 0.01 -0.02 5 1 0.13 0.02 -0.08 -0.31 -0.07 0.16 -0.26 -0.09 0.13 6 1 0.20 0.04 -0.05 -0.36 -0.08 0.11 -0.35 -0.01 0.07 7 6 0.01 -0.06 0.07 0.00 -0.02 0.02 0.01 -0.02 0.00 8 6 -0.01 -0.06 -0.07 0.00 0.02 0.02 -0.01 -0.02 0.00 9 1 0.04 -0.20 -0.06 0.00 -0.06 0.00 0.00 -0.08 -0.04 10 1 -0.04 -0.20 0.06 0.00 0.06 0.00 0.00 -0.08 0.04 11 6 -0.01 0.10 0.04 0.06 0.02 -0.05 0.06 0.03 -0.04 12 1 -0.39 0.05 -0.28 -0.25 -0.04 0.15 -0.32 -0.03 0.10 13 1 0.15 -0.31 0.10 -0.33 -0.05 0.11 -0.32 -0.14 0.15 14 6 0.01 0.10 -0.04 0.06 -0.02 -0.05 -0.06 0.03 0.04 15 1 0.39 0.05 0.28 -0.25 0.04 0.15 0.32 -0.03 -0.10 16 1 -0.15 -0.31 -0.10 -0.33 0.05 0.11 0.32 -0.14 -0.15 22 23 24 A A A Frequencies -- 1132.4209 1176.4478 1247.8515 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3245 3.2346 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 2 1 0.03 -0.44 -0.17 -0.04 0.00 0.01 0.01 0.01 0.01 3 1 -0.14 0.46 -0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 4 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 5 1 0.14 0.46 0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 6 1 -0.03 -0.44 0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 7 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 8 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 9 1 0.01 -0.01 -0.01 0.20 0.60 0.13 0.26 0.55 0.21 10 1 -0.01 -0.01 0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 11 6 0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 12 1 -0.03 0.00 0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 13 1 -0.07 -0.04 0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 14 6 -0.01 0.00 0.00 0.03 0.04 0.02 -0.05 0.00 -0.05 15 1 0.03 0.00 -0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 16 1 0.07 -0.04 -0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 25 26 27 A A A Frequencies -- 1298.0816 1306.1353 1324.1644 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1901 0.3238 23.8839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 -0.07 0.00 2 1 0.02 0.01 0.00 0.11 0.44 0.22 0.15 0.41 0.26 3 1 0.03 0.00 -0.02 -0.08 0.43 -0.23 -0.07 0.39 -0.28 4 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 -0.07 0.00 5 1 0.03 0.00 -0.02 -0.08 -0.43 -0.23 0.07 0.39 0.29 6 1 0.02 -0.01 0.00 0.11 -0.44 0.22 -0.15 0.41 -0.26 7 6 0.04 -0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 8 6 0.04 0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 9 1 0.18 0.30 0.16 0.00 -0.01 -0.01 0.00 -0.01 0.00 10 1 0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 -0.01 0.00 11 6 -0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 12 1 -0.16 0.01 -0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 13 1 -0.19 0.42 -0.12 0.04 0.02 -0.01 0.01 0.02 -0.01 14 6 -0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 15 1 -0.16 -0.01 -0.30 0.04 0.00 -0.02 0.01 0.00 0.02 16 1 -0.19 -0.42 -0.12 0.04 -0.02 -0.01 -0.01 0.02 0.01 28 29 30 A A A Frequencies -- 1328.2353 1388.7117 1443.9836 Red. masses -- 1.1035 2.1698 3.9007 Frc consts -- 1.1470 2.4655 4.7920 IR Inten -- 9.6735 15.5371 1.3763 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 -0.01 0.07 0.26 -0.03 2 1 0.00 0.02 0.01 -0.08 -0.03 -0.02 -0.30 -0.05 -0.12 3 1 0.00 0.00 -0.01 -0.05 -0.02 0.08 -0.14 -0.04 0.31 4 6 0.00 0.00 0.00 0.02 -0.04 -0.01 0.07 -0.26 -0.03 5 1 0.00 0.00 0.01 -0.05 0.02 0.08 -0.14 0.04 0.31 6 1 0.00 0.02 -0.01 -0.08 0.03 -0.02 -0.30 0.05 -0.12 7 6 0.02 0.03 0.03 -0.07 0.12 -0.06 -0.05 -0.21 -0.04 8 6 -0.02 0.03 -0.03 -0.07 -0.12 -0.07 -0.05 0.21 -0.04 9 1 -0.06 -0.17 -0.05 -0.15 -0.18 -0.18 0.09 0.03 -0.01 10 1 0.06 -0.17 0.05 -0.15 0.18 -0.18 0.09 -0.03 -0.01 11 6 -0.03 0.02 -0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 12 1 0.26 0.00 0.42 -0.25 -0.06 -0.41 0.24 -0.02 0.05 13 1 0.15 -0.44 0.09 -0.01 0.32 -0.01 0.25 0.08 -0.09 14 6 0.03 0.02 0.03 0.10 0.07 0.12 -0.03 0.08 0.06 15 1 -0.26 0.00 -0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 16 1 -0.15 -0.44 -0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 31 32 33 A A A Frequencies -- 1605.9075 1609.7331 2704.6730 Red. masses -- 8.9514 7.0484 1.0872 Frc consts -- 13.6014 10.7609 4.6858 IR Inten -- 1.6009 0.1671 0.7420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.05 2 1 -0.08 0.00 -0.19 0.00 -0.02 -0.02 0.06 -0.26 0.39 3 1 0.11 0.00 0.18 0.05 -0.03 -0.02 0.24 0.27 0.33 4 6 -0.01 -0.39 0.01 0.01 0.01 -0.01 0.02 0.00 0.05 5 1 0.11 0.00 0.18 -0.05 -0.03 0.02 -0.24 0.27 -0.33 6 1 -0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 -0.26 -0.39 7 6 0.14 0.35 0.12 0.25 0.21 0.23 0.00 0.00 0.00 8 6 0.14 -0.35 0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 9 1 -0.01 0.03 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 10 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 11 6 -0.12 0.15 -0.13 0.20 -0.18 0.20 0.00 -0.01 -0.01 12 1 -0.05 0.09 -0.04 -0.02 -0.16 -0.09 -0.01 0.08 0.00 13 1 -0.11 -0.14 -0.01 0.09 0.16 0.09 0.05 0.05 0.14 14 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 15 1 -0.05 -0.09 -0.04 0.02 -0.16 0.09 0.01 0.08 0.00 16 1 -0.11 0.14 -0.01 -0.09 0.16 -0.09 -0.05 0.05 -0.14 34 35 36 A A A Frequencies -- 2708.7068 2711.7442 2735.7987 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4453 10.0133 86.9612 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.06 2 1 0.00 0.02 -0.02 0.01 -0.07 0.10 0.06 -0.27 0.39 3 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 0.24 0.29 0.34 4 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 -0.06 5 1 -0.03 0.03 -0.04 -0.06 0.07 -0.09 0.24 -0.29 0.34 6 1 0.00 -0.02 -0.02 -0.01 -0.07 -0.10 0.06 0.27 0.39 7 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 8 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 9 1 -0.09 0.08 -0.11 -0.11 0.10 -0.14 -0.02 0.02 -0.02 10 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 -0.02 -0.02 -0.02 11 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 12 1 -0.05 0.36 0.01 0.05 -0.37 -0.01 -0.01 0.06 0.00 13 1 0.18 0.16 0.53 -0.17 -0.16 -0.49 0.01 0.01 0.03 14 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 15 1 -0.05 -0.36 0.01 -0.05 -0.37 0.01 -0.01 -0.06 0.00 16 1 0.18 -0.16 0.53 0.17 -0.16 0.49 0.01 -0.01 0.03 37 38 39 A A A Frequencies -- 2752.0777 2758.4343 2762.5912 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8856 90.7852 28.1750 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.03 -0.01 -0.01 -0.02 0.00 2 1 -0.01 0.02 -0.04 0.07 -0.21 0.36 -0.04 0.13 -0.21 3 1 0.01 0.01 0.02 -0.19 -0.20 -0.28 0.11 0.12 0.16 4 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.01 -0.02 0.00 5 1 -0.01 0.01 -0.02 -0.19 0.20 -0.28 -0.11 0.12 -0.16 6 1 0.01 0.02 0.04 0.07 0.21 0.36 0.04 0.13 0.21 7 6 0.03 -0.03 0.03 0.01 -0.01 0.02 0.00 0.00 0.00 8 6 -0.03 -0.03 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 9 1 -0.37 0.32 -0.47 -0.16 0.14 -0.20 -0.02 0.01 -0.02 10 1 0.37 0.32 0.47 -0.16 -0.14 -0.20 0.02 0.01 0.02 11 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 0.03 -0.02 12 1 -0.02 0.16 0.01 0.04 -0.28 -0.03 0.06 -0.50 -0.05 13 1 0.04 0.03 0.11 0.02 0.04 0.07 0.10 0.13 0.32 14 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 0.03 0.02 15 1 0.02 0.16 -0.01 0.04 0.28 -0.03 -0.06 -0.50 0.05 16 1 -0.04 0.03 -0.11 0.02 -0.04 0.07 -0.10 0.13 -0.32 40 41 42 A A A Frequencies -- 2763.7497 2771.6703 2774.1350 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0691 24.7698 140.9034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.01 0.02 0.00 0.01 0.04 0.00 2 1 0.03 -0.10 0.16 0.04 -0.12 0.20 0.07 -0.22 0.37 3 1 -0.07 -0.07 -0.11 -0.12 -0.13 -0.18 -0.21 -0.22 -0.31 4 6 0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.01 0.04 0.00 5 1 -0.07 0.07 -0.11 -0.12 0.13 -0.18 0.21 -0.22 0.31 6 1 0.03 0.10 0.16 0.04 0.12 0.20 -0.07 -0.22 -0.37 7 6 -0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.34 -0.29 0.42 0.04 -0.03 0.04 -0.04 0.03 -0.05 10 1 0.34 0.29 0.42 0.04 0.03 0.04 0.04 0.03 0.05 11 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 -0.01 0.01 -0.01 12 1 0.01 -0.10 -0.01 -0.06 0.51 0.05 0.03 -0.26 -0.03 13 1 0.07 0.07 0.20 -0.09 -0.12 -0.29 0.06 0.07 0.19 14 6 -0.01 0.00 -0.02 0.01 0.03 0.02 0.01 0.01 0.01 15 1 0.01 0.10 -0.01 -0.06 -0.51 0.05 -0.03 -0.26 0.03 16 1 0.07 -0.07 0.20 -0.09 0.12 -0.29 -0.06 0.07 -0.19 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 -- 410.24768 466.80059 734.93250 X 0.99964 0.00000 0.02681 Y 0.00000 1.00000 -0.00007 Z -0.02681 0.00007 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39915 3.86619 2.45566 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.3 (Joules/Mol) 81.09352 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.72 288.52 391.80 510.87 585.39 (Kelvin) 672.55 852.36 952.48 1025.77 1146.40 1241.90 1291.98 1329.73 1333.79 1373.59 1400.70 1490.02 1507.61 1571.56 1572.11 1629.30 1692.64 1795.38 1867.65 1879.23 1905.17 1911.03 1998.04 2077.57 2310.54 2316.04 3891.42 3897.22 3901.59 3936.20 3959.62 3968.77 3974.75 3976.41 3987.81 3991.36 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= 0.099766 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= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 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 11.934 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 0.129066D-45 -45.889187 -105.663759 Total V=0 0.357031D+14 13.552705 31.206257 Vib (Bot) 0.328819D-58 -58.483044 -134.662184 Vib (Bot) 1 0.139974D+01 0.146048 0.336287 Vib (Bot) 2 0.994145D+00 -0.002550 -0.005873 Vib (Bot) 3 0.708850D+00 -0.149446 -0.344111 Vib (Bot) 4 0.517895D+00 -0.285758 -0.657983 Vib (Bot) 5 0.435855D+00 -0.360658 -0.830445 Vib (Bot) 6 0.361616D+00 -0.441752 -1.017172 Vib (Bot) 7 0.254013D+00 -0.595143 -1.370368 Vib (V=0) 0.909597D+01 0.958849 2.207832 Vib (V=0) 1 0.198636D+01 0.298058 0.686305 Vib (V=0) 2 0.161280D+01 0.207580 0.477972 Vib (V=0) 3 0.136745D+01 0.135911 0.312947 Vib (V=0) 4 0.121987D+01 0.086314 0.198746 Vib (V=0) 5 0.116330D+01 0.065693 0.151263 Vib (V=0) 6 0.111706D+01 0.048078 0.110703 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134295D+06 5.128059 11.807792 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000093 0.000000012 -0.000000046 2 1 -0.000000014 -0.000000004 -0.000000016 3 1 0.000000020 -0.000000022 -0.000000007 4 6 -0.000000150 -0.000000021 -0.000000030 5 1 0.000000005 0.000000009 0.000000007 6 1 -0.000000002 0.000000034 0.000000000 7 6 -0.000000016 -0.000000061 0.000000025 8 6 0.000000012 0.000000031 0.000000021 9 1 -0.000000006 0.000000001 0.000000009 10 1 0.000000004 -0.000000008 0.000000000 11 6 0.000000083 -0.000000051 -0.000000014 12 1 0.000000021 0.000000004 0.000000006 13 1 -0.000000002 0.000000059 0.000000039 14 6 0.000000133 0.000000021 0.000000000 15 1 0.000000013 -0.000000007 0.000000005 16 1 -0.000000008 0.000000004 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000150 RMS 0.000000040 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000131 RMS 0.000000025 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 --- -0.10197 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10733 Eigenvalues --- 0.11016 0.12590 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40488 0.56161 Eigenvalues --- 0.56703 0.64385 Eigenvectors required to have negative eigenvalues: R7 R4 R3 R8 D1 1 0.59265 0.59265 -0.16021 0.15735 0.15619 D5 D34 D40 R10 R12 1 -0.15619 0.13973 -0.13973 -0.13639 -0.13639 Angle between quadratic step and forces= 79.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R2 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R3 2.61114 0.00000 0.00000 0.00000 0.00000 2.61114 R4 3.99626 0.00000 0.00000 0.00000 0.00000 3.99626 R5 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R6 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R7 3.99626 0.00000 0.00000 0.00000 0.00000 3.99626 R8 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R9 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R10 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R11 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R12 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R13 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R14 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R15 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R16 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A1 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A2 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A3 1.57208 0.00000 0.00000 0.00000 0.00000 1.57209 A4 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A5 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A6 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A7 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A8 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A9 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A10 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A11 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A12 1.57209 0.00000 0.00000 0.00000 0.00000 1.57209 A13 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A14 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A15 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A16 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A17 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A18 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A19 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A20 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A21 1.52537 0.00000 0.00000 0.00000 0.00000 1.52537 A22 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A23 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A24 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A25 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A26 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A27 1.52537 0.00000 0.00000 0.00000 0.00000 1.52537 A28 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A29 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A30 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 D1 2.71429 0.00000 0.00000 0.00000 0.00000 2.71429 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.78847 0.00000 0.00000 0.00000 0.00000 -1.78847 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.71429 0.00000 0.00000 0.00000 0.00000 -2.71429 D6 1.78042 0.00000 0.00000 0.00000 0.00000 1.78043 D7 -1.78043 0.00000 0.00000 0.00000 0.00000 -1.78043 D8 1.78846 0.00000 0.00000 0.00000 0.00000 1.78847 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.23550 0.00000 0.00000 0.00000 0.00000 1.23549 D11 -0.94354 0.00000 0.00000 0.00000 0.00000 -0.94354 D12 -2.92178 0.00000 0.00000 0.00000 0.00000 -2.92179 D13 -3.05444 0.00000 0.00000 0.00000 0.00000 -3.05445 D14 1.04971 0.00000 0.00000 0.00000 0.00000 1.04971 D15 -0.92853 0.00000 0.00000 0.00000 0.00000 -0.92854 D16 -0.90882 0.00000 0.00000 0.00000 0.00000 -0.90882 D17 -3.08785 0.00000 0.00000 0.00000 0.00000 -3.08785 D18 1.21709 0.00000 0.00000 0.00000 0.00000 1.21709 D19 0.90883 0.00000 0.00000 0.00000 0.00000 0.90882 D20 3.08786 0.00000 0.00000 0.00000 0.00000 3.08785 D21 -1.21708 0.00000 0.00000 0.00000 0.00000 -1.21709 D22 3.05445 0.00000 0.00000 0.00000 0.00000 3.05445 D23 -1.04970 0.00000 0.00000 0.00000 0.00000 -1.04971 D24 0.92854 0.00000 0.00000 0.00000 0.00000 0.92854 D25 -1.23549 0.00000 0.00000 0.00000 0.00000 -1.23549 D26 0.94354 0.00000 0.00000 0.00000 0.00000 0.94354 D27 2.92179 0.00000 0.00000 0.00000 0.00000 2.92179 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.96261 0.00000 0.00000 0.00000 0.00000 2.96261 D30 -2.96261 0.00000 0.00000 0.00000 0.00000 -2.96261 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 1.04069 0.00000 0.00000 0.00000 0.00000 1.04069 D33 2.97159 0.00000 0.00000 0.00000 0.00000 2.97159 D34 -0.58425 0.00000 0.00000 0.00000 0.00000 -0.58425 D35 -1.91871 0.00000 0.00000 0.00000 0.00000 -1.91871 D36 0.01219 0.00000 0.00000 0.00000 0.00000 0.01219 D37 2.73953 0.00000 0.00000 0.00000 0.00000 2.73953 D38 -1.04069 0.00000 0.00000 0.00000 0.00000 -1.04069 D39 -2.97159 0.00000 0.00000 0.00000 0.00000 -2.97159 D40 0.58425 0.00000 0.00000 0.00000 0.00000 0.58425 D41 1.91871 0.00000 0.00000 0.00000 0.00000 1.91871 D42 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01219 D43 -2.73953 0.00000 0.00000 0.00000 0.00000 -2.73953 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-4.019765D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1147 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R7 R(4,11) 2.1147 -DE/DX = 0.0 ! ! R8 R(7,8) 1.4111 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0897 -DE/DX = 0.0 ! ! R10 R(7,14) 1.3798 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0897 -DE/DX = 0.0 ! ! R12 R(8,11) 1.3798 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0819 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0856 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0819 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2046 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.65 -DE/DX = 0.0 ! ! A3 A(2,1,14) 90.0738 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9015 -DE/DX = 0.0 ! ! A5 A(3,1,14) 89.611 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.8875 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.9015 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.65 -DE/DX = 0.0 ! ! A9 A(1,4,11) 109.8875 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.2046 -DE/DX = 0.0 ! ! A11 A(5,4,11) 89.6109 -DE/DX = 0.0 ! ! A12 A(6,4,11) 90.0739 -DE/DX = 0.0 ! ! A13 A(8,7,9) 118.3418 -DE/DX = 0.0 ! ! A14 A(8,7,14) 120.7131 -DE/DX = 0.0 ! ! A15 A(9,7,14) 120.141 -DE/DX = 0.0 ! ! A16 A(7,8,10) 118.3418 -DE/DX = 0.0 ! ! A17 A(7,8,11) 120.7131 -DE/DX = 0.0 ! ! A18 A(10,8,11) 120.141 -DE/DX = 0.0 ! ! A19 A(4,11,8) 99.9243 -DE/DX = 0.0 ! ! A20 A(4,11,12) 102.0635 -DE/DX = 0.0 ! ! A21 A(4,11,13) 87.3974 -DE/DX = 0.0 ! ! A22 A(8,11,12) 120.9587 -DE/DX = 0.0 ! ! A23 A(8,11,13) 121.7653 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.3664 -DE/DX = 0.0 ! ! A25 A(1,14,7) 99.9244 -DE/DX = 0.0 ! ! A26 A(1,14,15) 102.0635 -DE/DX = 0.0 ! ! A27 A(1,14,16) 87.3973 -DE/DX = 0.0 ! ! A28 A(7,14,15) 120.9586 -DE/DX = 0.0 ! ! A29 A(7,14,16) 121.7654 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.3664 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.5172 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) -102.4718 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -0.0001 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -155.5175 -DE/DX = 0.0 ! ! D6 D(3,1,4,11) 102.0108 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) -102.0112 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) 102.4715 -DE/DX = 0.0 ! ! D9 D(14,1,4,11) -0.0003 -DE/DX = 0.0 ! ! D10 D(2,1,14,7) 70.7887 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -54.0606 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -167.4058 -DE/DX = 0.0 ! ! D13 D(3,1,14,7) -175.0066 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) 60.1441 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) -53.2011 -DE/DX = 0.0 ! ! D16 D(4,1,14,7) -52.0714 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) -176.9207 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) 69.7341 -DE/DX = 0.0 ! ! D19 D(1,4,11,8) 52.0719 -DE/DX = 0.0 ! ! D20 D(1,4,11,12) 176.9212 -DE/DX = 0.0 ! ! D21 D(1,4,11,13) -69.7336 -DE/DX = 0.0 ! ! D22 D(5,4,11,8) 175.0071 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) -60.1436 -DE/DX = 0.0 ! ! D24 D(5,4,11,13) 53.2016 -DE/DX = 0.0 ! ! D25 D(6,4,11,8) -70.7882 -DE/DX = 0.0 ! ! D26 D(6,4,11,12) 54.061 -DE/DX = 0.0 ! ! D27 D(6,4,11,13) 167.4063 -DE/DX = 0.0 ! ! D28 D(9,7,8,10) 0.0 -DE/DX = 0.0 ! ! D29 D(9,7,8,11) 169.7453 -DE/DX = 0.0 ! ! D30 D(14,7,8,10) -169.7453 -DE/DX = 0.0 ! ! D31 D(14,7,8,11) 0.0 -DE/DX = 0.0 ! ! D32 D(8,7,14,1) 59.6271 -DE/DX = 0.0 ! ! D33 D(8,7,14,15) 170.2598 -DE/DX = 0.0 ! ! D34 D(8,7,14,16) -33.475 -DE/DX = 0.0 ! ! D35 D(9,7,14,1) -109.9343 -DE/DX = 0.0 ! ! D36 D(9,7,14,15) 0.6984 -DE/DX = 0.0 ! ! D37 D(9,7,14,16) 156.9636 -DE/DX = 0.0 ! ! D38 D(7,8,11,4) -59.6272 -DE/DX = 0.0 ! ! D39 D(7,8,11,12) -170.2598 -DE/DX = 0.0 ! ! D40 D(7,8,11,13) 33.475 -DE/DX = 0.0 ! ! D41 D(10,8,11,4) 109.9342 -DE/DX = 0.0 ! ! D42 D(10,8,11,12) -0.6985 -DE/DX = 0.0 ! ! 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SMITH Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 18 17:29:39 2017.