Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15312. 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 31-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.09718 1.9279 0. H -1.36426 0.8871 0.11675 H -0.58787 2.13806 -0.93325 C -0.04854 4.57321 -0.02519 H 0.42716 5.54399 0.04758 H 0.13705 4.07532 -0.97351 C -1.09558 4.23448 0.78195 H -1.44759 4.9175 1.5543 C -1.61409 2.89799 0.799 H -2.328 2.65108 1.58555 C 1.02241 2.03178 0.76182 H 1.26022 1.33651 -0.03078 H 0.62429 1.56996 1.6551 C 1.45233 3.32433 0.74791 H 1.46146 3.92302 1.65276 H 2.11067 3.69261 -0.03154 Add virtual bond connecting atoms C11 and C1 Dist= 4.26D+00. Add virtual bond connecting atoms H12 and H3 Dist= 4.17D+00. Add virtual bond connecting atoms C14 and C4 Dist= 3.97D+00. Add virtual bond connecting atoms H16 and H6 Dist= 4.20D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0808 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0837 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.3589 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2547 calculate D2E/DX2 analytically ! ! R5 R(3,12) 2.2073 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0835 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.087 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.3647 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.1 calculate D2E/DX2 analytically ! ! R10 R(6,16) 2.2201 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.4336 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0808 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0815 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3622 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.085 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0847 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3206 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.9997 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 103.8963 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 123.1371 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 80.8067 calculate D2E/DX2 analytically ! ! A6 A(9,1,11) 97.2405 calculate D2E/DX2 analytically ! ! A7 A(1,3,12) 88.337 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 113.2036 calculate D2E/DX2 analytically ! ! A9 A(5,4,7) 121.2981 calculate D2E/DX2 analytically ! ! A10 A(5,4,14) 101.2054 calculate D2E/DX2 analytically ! ! A11 A(6,4,7) 122.2259 calculate D2E/DX2 analytically ! ! A12 A(6,4,14) 85.7995 calculate D2E/DX2 analytically ! ! A13 A(7,4,14) 100.5441 calculate D2E/DX2 analytically ! ! A14 A(4,6,16) 81.9864 calculate D2E/DX2 analytically ! ! A15 A(4,7,8) 120.7675 calculate D2E/DX2 analytically ! ! A16 A(4,7,9) 121.0574 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 117.3321 calculate D2E/DX2 analytically ! ! A18 A(1,9,7) 121.394 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 120.7602 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 117.156 calculate D2E/DX2 analytically ! ! A21 A(1,11,12) 85.9528 calculate D2E/DX2 analytically ! ! A22 A(1,11,13) 85.029 calculate D2E/DX2 analytically ! ! A23 A(1,11,14) 109.6907 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.33 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 122.2387 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 121.9893 calculate D2E/DX2 analytically ! ! A27 A(3,12,11) 83.2242 calculate D2E/DX2 analytically ! ! A28 A(4,14,11) 110.0282 calculate D2E/DX2 analytically ! ! A29 A(4,14,15) 89.1337 calculate D2E/DX2 analytically ! ! A30 A(4,14,16) 88.127 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 121.1778 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 121.4011 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.0048 calculate D2E/DX2 analytically ! ! A34 A(6,16,14) 79.8557 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,12) -78.9802 calculate D2E/DX2 analytically ! ! D2 D(9,1,3,12) 114.9574 calculate D2E/DX2 analytically ! ! D3 D(11,1,3,12) 22.2741 calculate D2E/DX2 analytically ! ! D4 D(2,1,9,7) 169.7303 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,10) -0.4807 calculate D2E/DX2 analytically ! ! D6 D(3,1,9,7) -25.3884 calculate D2E/DX2 analytically ! ! D7 D(3,1,9,10) 164.4006 calculate D2E/DX2 analytically ! ! D8 D(11,1,9,7) 58.3313 calculate D2E/DX2 analytically ! ! D9 D(11,1,9,10) -111.8796 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,12) 61.0357 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,13) -53.8453 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,14) -176.0984 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,12) -50.8697 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,13) -165.7507 calculate D2E/DX2 analytically ! ! D15 D(3,1,11,14) 71.9962 calculate D2E/DX2 analytically ! ! D16 D(9,1,11,12) -173.3932 calculate D2E/DX2 analytically ! ! D17 D(9,1,11,13) 71.7257 calculate D2E/DX2 analytically ! ! D18 D(9,1,11,14) -50.5274 calculate D2E/DX2 analytically ! ! D19 D(1,3,12,11) -51.8188 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,16) 76.698 calculate D2E/DX2 analytically ! ! D21 D(7,4,6,16) -123.5246 calculate D2E/DX2 analytically ! ! D22 D(14,4,6,16) -23.7018 calculate D2E/DX2 analytically ! ! D23 D(5,4,7,8) -2.9962 calculate D2E/DX2 analytically ! ! D24 D(5,4,7,9) -172.2032 calculate D2E/DX2 analytically ! ! D25 D(6,4,7,8) -161.1687 calculate D2E/DX2 analytically ! ! D26 D(6,4,7,9) 29.6243 calculate D2E/DX2 analytically ! ! D27 D(14,4,7,8) 107.1545 calculate D2E/DX2 analytically ! ! D28 D(14,4,7,9) -62.0525 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,11) 178.8755 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,15) 55.8119 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,16) -58.2405 calculate D2E/DX2 analytically ! ! D32 D(6,4,14,11) -68.2826 calculate D2E/DX2 analytically ! ! D33 D(6,4,14,15) 168.6537 calculate D2E/DX2 analytically ! ! D34 D(6,4,14,16) 54.6014 calculate D2E/DX2 analytically ! ! D35 D(7,4,14,11) 53.7369 calculate D2E/DX2 analytically ! ! D36 D(7,4,14,15) -69.3267 calculate D2E/DX2 analytically ! ! D37 D(7,4,14,16) 176.6209 calculate D2E/DX2 analytically ! ! D38 D(4,6,16,14) 52.0419 calculate D2E/DX2 analytically ! ! D39 D(4,7,9,1) -1.0162 calculate D2E/DX2 analytically ! ! D40 D(4,7,9,10) 169.5329 calculate D2E/DX2 analytically ! ! D41 D(8,7,9,1) -170.5809 calculate D2E/DX2 analytically ! ! D42 D(8,7,9,10) -0.0318 calculate D2E/DX2 analytically ! ! D43 D(1,11,12,3) 22.2475 calculate D2E/DX2 analytically ! ! D44 D(13,11,12,3) 104.9323 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,3) -88.5293 calculate D2E/DX2 analytically ! ! D46 D(1,11,14,4) -1.583 calculate D2E/DX2 analytically ! ! D47 D(1,11,14,15) 100.0571 calculate D2E/DX2 analytically ! ! D48 D(1,11,14,16) -102.0554 calculate D2E/DX2 analytically ! ! D49 D(12,11,14,4) 96.2957 calculate D2E/DX2 analytically ! ! D50 D(12,11,14,15) -162.0642 calculate D2E/DX2 analytically ! ! D51 D(12,11,14,16) -4.1767 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,4) -98.1876 calculate D2E/DX2 analytically ! ! D53 D(13,11,14,15) 3.4525 calculate D2E/DX2 analytically ! ! D54 D(13,11,14,16) 161.34 calculate D2E/DX2 analytically ! ! D55 D(4,14,16,6) -23.8514 calculate D2E/DX2 analytically ! ! D56 D(11,14,16,6) 88.5754 calculate D2E/DX2 analytically ! ! D57 D(15,14,16,6) -112.0679 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.097179 1.927900 0.000000 2 1 0 -1.364265 0.887097 0.116747 3 1 0 -0.587868 2.138057 -0.933245 4 6 0 -0.048541 4.573210 -0.025188 5 1 0 0.427161 5.543992 0.047581 6 1 0 0.137052 4.075324 -0.973505 7 6 0 -1.095581 4.234483 0.781945 8 1 0 -1.447587 4.917499 1.554298 9 6 0 -1.614089 2.897995 0.799004 10 1 0 -2.327996 2.651079 1.585553 11 6 0 1.022413 2.031777 0.761820 12 1 0 1.260216 1.336508 -0.030778 13 1 0 0.624293 1.569956 1.655098 14 6 0 1.452329 3.324329 0.747914 15 1 0 1.461462 3.923020 1.652758 16 1 0 2.110671 3.692608 -0.031544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080850 0.000000 3 H 1.083748 1.808363 0.000000 4 C 2.845688 3.916466 2.654319 0.000000 5 H 3.924538 4.990056 3.686827 1.083515 0.000000 6 H 2.661291 3.688820 2.068848 1.087033 1.812116 7 C 2.435522 3.423401 2.755839 1.364732 2.138422 8 H 3.387673 4.279911 3.827830 2.137906 2.485431 9 C 1.358929 2.138129 2.152051 2.436509 3.425294 10 H 2.133513 2.489538 3.104123 3.388951 4.280794 11 C 2.254735 2.724453 2.340416 2.867962 3.633196 12 H 2.430638 2.666765 2.207338 3.491291 4.289877 13 H 2.414734 2.605222 2.914034 3.506508 4.291379 14 C 3.001563 3.777787 2.897575 2.100000 2.543293 15 H 3.641258 4.422770 3.751434 2.349119 2.504780 16 H 3.661351 4.468564 3.242192 2.331887 2.503615 6 7 8 9 10 6 H 0.000000 7 C 2.150888 0.000000 8 H 3.100021 1.089472 0.000000 9 C 2.755791 1.433646 2.162542 0.000000 10 H 3.828017 2.161435 2.431616 1.090546 0.000000 11 C 2.823349 3.055850 3.880246 2.775403 3.505326 12 H 3.106661 3.822114 4.761109 3.374672 4.149203 13 H 3.663854 3.289387 3.938133 2.739879 3.144785 14 C 2.292865 2.705806 3.405578 3.096335 3.930110 15 H 2.945253 2.719153 3.075914 3.352400 3.997792 16 H 2.220120 3.351931 4.083681 3.898084 4.837515 11 12 13 14 15 11 C 0.000000 12 H 1.080815 0.000000 13 H 1.081538 1.816886 0.000000 14 C 1.362245 2.143525 2.141600 0.000000 15 H 2.136196 3.092707 2.497552 1.085015 0.000000 16 H 2.138245 2.504892 3.091882 1.084711 1.819735 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923467 -1.217172 0.500781 2 1 0 1.190553 -2.257975 0.384034 3 1 0 0.414156 -1.007015 1.434026 4 6 0 -0.125171 1.428138 0.525969 5 1 0 -0.600873 2.398920 0.453200 6 1 0 -0.310764 0.930252 1.474286 7 6 0 0.921869 1.089411 -0.281164 8 1 0 1.273875 1.772427 -1.053517 9 6 0 1.440377 -0.247077 -0.298223 10 1 0 2.154284 -0.493993 -1.084772 11 6 0 -1.196125 -1.113295 -0.261039 12 1 0 -1.433928 -1.808564 0.531559 13 1 0 -0.798005 -1.575116 -1.154317 14 6 0 -1.626041 0.179257 -0.247133 15 1 0 -1.635174 0.777948 -1.151977 16 1 0 -2.284383 0.547536 0.532325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3891211 3.7784258 2.4190343 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.745099670194 -2.300121541353 0.946339230120 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 2.249818913791 -4.266954208216 0.725719373284 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 0.782641394083 -1.902982292880 2.709916695004 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 -0.236538580259 2.698790046695 0.993937651955 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 -1.135484940907 4.533302230139 0.856424170991 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 -0.587258594353 1.757921888103 2.785997069114 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 1.742080220993 2.058688631648 -0.531322670860 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 H8 Shell 8 S 6 bf 17 - 17 2.407275256779 3.349401765184 -1.990858318772 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 C9 Shell 9 SP 6 bf 18 - 21 2.721918145663 -0.466907743132 -0.563559508961 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 H10 Shell 10 S 6 bf 22 - 22 4.071006824349 -0.933511464075 -2.049921709056 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.260348708257 -2.103822153697 -0.493291932435 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 -2.709731352259 -3.417690118034 1.004501221038 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 -1.508011006937 -2.976537423616 -2.181342712967 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 -3.072772021709 0.338747200913 -0.467013400831 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 -3.090030804007 1.470109230456 -2.176920753816 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 -4.316858050292 1.034693746496 1.005948751255 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8018103400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110861746700 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0053 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=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.83D-03 Max=3.24D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.06D-04 Max=5.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.66D-05 Max=9.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.57D-05 Max=1.14D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.84D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.10D-07 Max=4.80D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.11D-07 Max=8.55D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=1.90D-08 Max=1.51D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.80D-09 Max=1.51D-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 -- -1.05926 -0.95731 -0.93113 -0.80539 -0.75241 Alpha occ. eigenvalues -- -0.65930 -0.62029 -0.58887 -0.53497 -0.51562 Alpha occ. eigenvalues -- -0.50482 -0.46118 -0.45722 -0.43955 -0.42889 Alpha occ. eigenvalues -- -0.34000 -0.32361 Alpha virt. eigenvalues -- 0.01439 0.03762 0.09474 0.17890 0.19497 Alpha virt. eigenvalues -- 0.20975 0.21390 0.21667 0.21956 0.22259 Alpha virt. eigenvalues -- 0.22862 0.23626 0.23669 0.23920 0.24561 Alpha virt. eigenvalues -- 0.24611 0.24922 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05926 -0.95731 -0.93113 -0.80539 -0.75241 1 1 C 1S 0.33813 -0.18990 -0.45005 0.37006 0.01354 2 1PX 0.00240 -0.08914 -0.03967 -0.02834 0.13684 3 1PY 0.10888 -0.08134 -0.00882 -0.10381 0.07517 4 1PZ -0.05815 0.05300 0.05858 0.11624 -0.07243 5 2 H 1S 0.11488 -0.06281 -0.21499 0.21803 -0.01723 6 3 H 1S 0.15816 -0.04186 -0.17072 0.23468 -0.06620 7 4 C 1S 0.36460 -0.01841 0.47494 0.35410 -0.05232 8 1PX 0.07057 -0.11680 0.07105 -0.09841 -0.16199 9 1PY -0.07735 0.00010 0.03156 0.05446 -0.02899 10 1PZ -0.06228 0.02703 -0.06626 0.12754 0.04400 11 5 H 1S 0.12803 0.01788 0.22265 0.21234 0.00723 12 6 H 1S 0.16849 0.02053 0.16796 0.23292 0.02417 13 7 C 1S 0.42057 -0.24750 0.33243 -0.28788 -0.16462 14 1PX -0.06540 -0.05926 -0.14421 -0.20775 0.03755 15 1PY -0.08691 0.07895 0.15301 0.12780 -0.11444 16 1PZ 0.06244 -0.00322 0.07058 0.18151 -0.02656 17 8 H 1S 0.13953 -0.09798 0.15141 -0.19684 -0.09921 18 9 C 1S 0.41170 -0.34734 -0.25349 -0.26594 0.18989 19 1PX -0.10261 0.01380 0.00251 -0.06148 0.06684 20 1PY 0.02729 -0.02152 0.22880 -0.25292 -0.08863 21 1PZ 0.06206 -0.02821 -0.06474 0.18022 -0.01184 22 10 H 1S 0.13586 -0.14247 -0.11699 -0.18511 0.12908 23 11 C 1S 0.27184 0.48083 -0.20324 -0.14498 -0.40629 24 1PX 0.01808 -0.08783 -0.03128 0.06463 -0.07507 25 1PY 0.08015 0.13968 0.03783 -0.04518 0.27789 26 1PZ 0.01250 -0.00192 -0.00597 0.05552 -0.00282 27 12 H 1S 0.11122 0.18949 -0.11252 -0.02782 -0.29274 28 13 H 1S 0.11641 0.17589 -0.11364 -0.06755 -0.27343 29 14 C 1S 0.28677 0.51912 0.00941 -0.09635 0.40871 30 1PX 0.06412 0.00961 0.00562 0.01682 -0.12555 31 1PY -0.04235 -0.13736 0.11756 0.10786 0.25600 32 1PZ 0.01320 -0.00273 0.01413 0.06293 -0.00225 33 15 H 1S 0.12392 0.20370 0.03870 -0.03996 0.27369 34 16 H 1S 0.11878 0.21727 0.03381 0.00457 0.29007 6 7 8 9 10 O O O O O Eigenvalues -- -0.65930 -0.62029 -0.58887 -0.53497 -0.51562 1 1 C 1S 0.24422 0.05288 -0.00009 -0.00453 0.01318 2 1PX -0.10103 0.14725 -0.04254 -0.22421 0.03708 3 1PY -0.18300 -0.30795 -0.13179 -0.12462 -0.22325 4 1PZ 0.24032 -0.16609 0.15176 0.29521 0.11152 5 2 H 1S 0.20053 0.25395 0.06852 0.02836 0.15775 6 3 H 1S 0.23626 -0.15722 0.10632 0.23925 0.04090 7 4 C 1S -0.23963 0.06964 -0.01705 -0.00425 0.04948 8 1PX 0.17922 -0.10719 -0.10985 -0.25771 0.04602 9 1PY -0.04379 0.34348 0.06059 -0.03619 -0.09802 10 1PZ -0.26383 -0.14185 0.14986 0.28615 0.19033 11 5 H 1S -0.18159 0.27222 0.05536 0.04996 -0.06974 12 6 H 1S -0.25052 -0.14552 0.09631 0.22359 0.16872 13 7 C 1S 0.27923 -0.01110 0.03540 -0.02320 0.00285 14 1PX 0.00450 0.00646 0.20328 0.25858 0.07497 15 1PY 0.18256 0.32598 0.04544 -0.20392 0.04122 16 1PZ -0.12625 -0.22037 -0.14698 -0.18320 0.00623 17 8 H 1S 0.26251 0.23106 0.15233 0.05316 0.03783 18 9 C 1S -0.27731 0.00517 0.01456 -0.01132 -0.03435 19 1PX -0.11943 0.22872 0.16223 0.04936 0.17618 20 1PY 0.11392 -0.23733 0.11254 0.32398 0.04967 21 1PZ 0.11334 -0.23755 -0.13513 -0.17471 -0.13670 22 10 H 1S -0.24894 0.24751 0.12875 0.05947 0.13177 23 11 C 1S -0.14107 0.03163 -0.00491 -0.02361 0.00777 24 1PX -0.01163 0.02292 -0.16498 0.18465 -0.08256 25 1PY 0.10453 -0.08833 -0.10538 -0.15881 0.52722 26 1PZ 0.02108 -0.13681 0.43020 -0.21986 -0.05492 27 12 H 1S -0.08794 -0.01479 0.27870 -0.06418 -0.25712 28 13 H 1S -0.11085 0.12612 -0.24286 0.20686 -0.15083 29 14 C 1S 0.14854 -0.00316 -0.00267 -0.02361 0.01796 30 1PX -0.05693 -0.02312 -0.19921 0.04459 0.26052 31 1PY 0.07905 0.06849 -0.02315 0.23976 -0.46507 32 1PZ -0.06824 -0.13366 0.43294 -0.20520 -0.02925 33 15 H 1S 0.13683 0.10414 -0.24335 0.19767 -0.16939 34 16 H 1S 0.06773 -0.03643 0.28377 -0.05974 -0.23581 11 12 13 14 15 O O O O O Eigenvalues -- -0.50482 -0.46118 -0.45722 -0.43955 -0.42889 1 1 C 1S 0.05883 0.04259 -0.01225 0.00605 -0.00352 2 1PX -0.07734 0.19897 0.22049 0.14087 -0.13127 3 1PY 0.44107 0.02671 0.10798 -0.28571 0.03953 4 1PZ 0.14155 -0.23941 0.29955 -0.05383 0.21187 5 2 H 1S -0.31109 0.06404 -0.07214 0.26568 -0.07852 6 3 H 1S 0.19040 -0.20331 0.12310 -0.16108 0.17731 7 4 C 1S -0.03754 -0.04507 0.00881 0.00770 0.00323 8 1PX -0.23339 -0.00752 0.32753 -0.06057 0.08498 9 1PY 0.41769 -0.06443 0.10887 0.33526 0.09081 10 1PZ -0.01989 0.35757 0.16049 -0.06169 -0.21015 11 5 H 1S 0.33401 -0.08820 -0.04077 0.28004 0.04922 12 6 H 1S -0.12365 0.23295 0.02507 -0.18131 -0.16862 13 7 C 1S -0.05899 0.07986 0.00653 0.04745 -0.02137 14 1PX 0.17916 0.27532 0.17515 0.15152 -0.12786 15 1PY 0.09916 0.16157 0.19601 -0.38657 -0.01475 16 1PZ -0.21367 -0.11807 0.34327 0.17950 0.12551 17 8 H 1S 0.16822 0.26821 -0.04565 -0.24120 -0.13515 18 9 C 1S 0.04958 -0.06356 0.03854 0.05086 0.01985 19 1PX -0.08539 -0.14063 0.39233 -0.13614 0.11712 20 1PY -0.04329 -0.06667 0.00943 0.38895 0.02873 21 1PZ 0.20102 0.27730 0.19983 0.15834 -0.13461 22 10 H 1S -0.11251 -0.26086 0.11453 -0.21553 0.15836 23 11 C 1S 0.02166 0.00821 0.01648 0.01050 -0.00333 24 1PX -0.03501 0.01998 -0.28200 -0.15381 0.15327 25 1PY 0.18815 -0.01730 -0.13933 0.02865 0.06062 26 1PZ 0.01963 -0.29971 -0.10420 -0.04471 -0.38680 27 12 H 1S -0.06243 -0.17566 0.06861 -0.01291 -0.29462 28 13 H 1S -0.07916 0.21057 0.02200 -0.01929 0.28448 29 14 C 1S -0.01099 0.00131 0.01762 -0.00006 0.00297 30 1PX 0.08167 -0.18437 -0.28250 -0.12007 -0.16051 31 1PY -0.17640 -0.04485 -0.04246 -0.12314 -0.05708 32 1PZ -0.04724 0.18032 -0.25674 -0.02052 0.39055 33 15 H 1S -0.04221 -0.14662 0.14532 -0.04040 -0.29085 34 16 H 1S -0.10834 0.18927 -0.02044 0.01003 0.29725 16 17 18 19 20 O O V V V Eigenvalues -- -0.34000 -0.32361 0.01439 0.03762 0.09474 1 1 C 1S -0.05927 -0.00232 -0.05583 -0.00131 0.02960 2 1PX 0.42863 -0.28367 0.45787 0.21863 -0.32241 3 1PY 0.00324 -0.03830 0.04187 0.03513 -0.03680 4 1PZ 0.19952 -0.21303 0.27724 0.14750 -0.17658 5 2 H 1S 0.04038 -0.01008 0.00524 -0.00440 0.01802 6 3 H 1S -0.07306 -0.04667 -0.00543 0.05696 -0.01349 7 4 C 1S -0.00195 -0.07844 -0.06319 -0.03261 -0.04911 8 1PX -0.21930 0.30308 0.38713 0.05638 0.31680 9 1PY -0.14256 0.25538 0.26877 0.05406 0.21602 10 1PZ -0.20013 0.18140 0.28753 0.04104 0.20460 11 5 H 1S -0.01670 0.02974 0.01174 -0.00505 -0.01962 12 6 H 1S -0.06295 -0.07334 0.03464 -0.06053 0.01318 13 7 C 1S 0.00582 0.00575 -0.00845 0.01582 -0.05378 14 1PX 0.06360 0.35645 -0.29870 0.22119 -0.30156 15 1PY 0.00336 0.17344 -0.16338 0.07342 -0.11751 16 1PZ 0.01055 0.37255 -0.28624 0.18438 -0.30335 17 8 H 1S 0.02088 -0.03817 -0.02317 -0.01681 0.00059 18 9 C 1S 0.00370 0.00241 -0.00283 -0.01703 0.04967 19 1PX 0.38642 0.01424 -0.19116 -0.36739 0.29437 20 1PY 0.11559 0.02051 -0.02489 -0.12056 0.11304 21 1PZ 0.37608 -0.02036 -0.16450 -0.31605 0.28474 22 10 H 1S -0.04312 0.02433 -0.02747 -0.00026 -0.00688 23 11 C 1S 0.06551 0.01450 0.04051 -0.03144 -0.03608 24 1PX 0.26670 0.47569 0.32245 -0.43856 -0.32072 25 1PY 0.00084 0.12346 0.06532 -0.10825 -0.07022 26 1PZ 0.07085 0.20683 0.13271 -0.17747 -0.13380 27 12 H 1S 0.03256 -0.01272 0.02530 0.04028 0.00057 28 13 H 1S 0.06865 -0.02358 0.02324 0.03200 0.00194 29 14 C 1S 0.02723 0.08005 0.01270 0.07027 0.05710 30 1PX 0.42115 0.20216 -0.02468 0.47884 0.32832 31 1PY 0.19083 0.15504 0.00410 0.23276 0.16138 32 1PZ 0.20132 0.07862 -0.00423 0.21476 0.15306 33 15 H 1S -0.03294 0.06697 0.04670 -0.01909 0.00425 34 16 H 1S -0.01652 0.04162 0.05805 -0.02827 0.00687 21 22 23 24 25 V V V V V Eigenvalues -- 0.17890 0.19497 0.20975 0.21390 0.21667 1 1 C 1S 0.01680 -0.10413 -0.02441 -0.04224 0.11884 2 1PX 0.01661 -0.16939 0.00896 0.01155 -0.05201 3 1PY 0.20966 -0.11965 -0.04501 -0.03097 0.40467 4 1PZ 0.00773 0.29331 -0.01769 -0.02629 0.04951 5 2 H 1S 0.23914 0.05374 -0.02835 -0.00457 0.30793 6 3 H 1S -0.08757 -0.23369 0.04062 0.06273 -0.24132 7 4 C 1S -0.01988 -0.11574 -0.02785 0.04098 0.16143 8 1PX -0.17091 -0.21064 -0.03251 -0.03040 0.28767 9 1PY 0.15651 -0.04189 0.04148 0.03246 -0.36553 10 1PZ 0.01317 0.32504 -0.01003 0.03177 0.00637 11 5 H 1S -0.25037 0.07264 -0.03130 -0.06802 0.31304 12 6 H 1S 0.08040 -0.25573 0.03920 -0.03968 -0.24587 13 7 C 1S -0.19080 0.04867 0.03498 0.00969 -0.28892 14 1PX -0.24471 -0.27746 -0.01709 -0.02105 0.16175 15 1PY 0.52850 -0.07991 0.01844 -0.02121 -0.07724 16 1PZ 0.04312 0.29558 0.01236 0.01124 -0.11794 17 8 H 1S -0.08517 0.33948 -0.02156 0.02440 0.13323 18 9 C 1S 0.20036 0.01708 0.02820 0.02731 -0.19560 19 1PX -0.18989 -0.23054 0.00156 0.02220 0.01667 20 1PY 0.54488 -0.14271 -0.02097 -0.02602 0.17965 21 1PZ -0.01664 0.29270 0.00688 -0.00006 -0.08528 22 10 H 1S 0.09326 0.34392 -0.01975 -0.04343 0.11113 23 11 C 1S 0.00751 0.00765 -0.02407 0.15155 0.02902 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0.11262 28 13 H 1S 0.00180 -0.00204 -0.09031 0.17324 0.07563 29 14 C 1S -0.00350 -0.08033 0.11517 0.49704 0.17901 30 1PX -0.01779 0.00112 -0.03130 -0.08323 -0.00842 31 1PY 0.00336 0.07430 0.02265 -0.09541 -0.08568 32 1PZ 0.00067 -0.01338 -0.02517 0.06031 0.01132 33 15 H 1S -0.00261 0.00956 -0.10219 -0.25673 -0.07251 34 16 H 1S -0.00486 0.03497 -0.06646 -0.39365 -0.10640 31 32 33 34 V V V V Eigenvalues -- 0.23920 0.24561 0.24611 0.24922 1 1 C 1S 0.13642 0.03467 0.02167 -0.34835 2 1PX 0.19967 -0.02201 -0.02322 0.08209 3 1PY -0.12578 0.00846 -0.01411 -0.08182 4 1PZ -0.25168 0.02257 0.01852 -0.17566 5 2 H 1S -0.26908 -0.01114 -0.02815 0.11781 6 3 H 1S 0.18350 -0.05523 -0.03513 0.42321 7 4 C 1S 0.07592 0.07979 0.10678 0.28528 8 1PX 0.09662 -0.02386 -0.01606 0.01691 9 1PY 0.12853 -0.01969 -0.03801 -0.09909 10 1PZ -0.21491 0.04008 0.05544 0.14842 11 5 H 1S -0.13286 -0.04816 -0.04383 -0.08514 12 6 H 1S 0.15740 -0.09593 -0.13485 -0.35045 13 7 C 1S -0.32197 0.01969 0.00927 0.04389 14 1PX 0.02057 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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 1.05311 17 8 H 1S 0.00000 0.86199 18 9 C 1S 0.00000 0.00000 1.10122 19 1PX 0.00000 0.00000 0.00000 1.01622 20 1PY 0.00000 0.00000 0.00000 0.00000 0.97414 21 1PZ 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 1PZ 1.04097 22 10 H 1S 0.00000 0.86376 23 11 C 1S 0.00000 0.00000 1.11894 24 1PX 0.00000 0.00000 0.00000 1.02667 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02898 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 1.11871 27 12 H 1S 0.00000 0.86182 28 13 H 1S 0.00000 0.00000 0.85422 29 14 C 1S 0.00000 0.00000 0.00000 1.11737 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02498 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 1.02142 32 1PZ 0.00000 1.11518 33 15 H 1S 0.00000 0.00000 0.85518 34 16 H 1S 0.00000 0.00000 0.00000 0.86134 Gross orbital populations: 1 1 1 C 1S 1.12338 2 1PX 1.01971 3 1PY 1.07525 4 1PZ 1.07280 5 2 H 1S 0.86169 6 3 H 1S 0.84753 7 4 C 1S 1.12348 8 1PX 0.99289 9 1PY 1.08384 10 1PZ 1.06486 11 5 H 1S 0.86388 12 6 H 1S 0.84873 13 7 C 1S 1.10237 14 1PX 0.99202 15 1PY 1.01135 16 1PZ 1.05311 17 8 H 1S 0.86199 18 9 C 1S 1.10122 19 1PX 1.01622 20 1PY 0.97414 21 1PZ 1.04097 22 10 H 1S 0.86376 23 11 C 1S 1.11894 24 1PX 1.02667 25 1PY 1.02898 26 1PZ 1.11871 27 12 H 1S 0.86182 28 13 H 1S 0.85422 29 14 C 1S 1.11737 30 1PX 1.02498 31 1PY 1.02142 32 1PZ 1.11518 33 15 H 1S 0.85518 34 16 H 1S 0.86134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.291151 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861688 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.847526 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.265073 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863879 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848729 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 4.158850 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861986 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.132549 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.863757 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.293300 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861820 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 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.854216 0.000000 0.000000 0.000000 14 C 0.000000 4.278951 0.000000 0.000000 15 H 0.000000 0.000000 0.855183 0.000000 16 H 0.000000 0.000000 0.000000 0.861343 Mulliken charges: 1 1 C -0.291151 2 H 0.138312 3 H 0.152474 4 C -0.265073 5 H 0.136121 6 H 0.151271 7 C -0.158850 8 H 0.138014 9 C -0.132549 10 H 0.136243 11 C -0.293300 12 H 0.138180 13 H 0.145784 14 C -0.278951 15 H 0.144817 16 H 0.138657 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000365 4 C 0.022319 7 C -0.020836 9 C 0.003694 11 C -0.009336 14 C 0.004523 APT charges: 1 1 C -0.291151 2 H 0.138312 3 H 0.152474 4 C -0.265073 5 H 0.136121 6 H 0.151271 7 C -0.158850 8 H 0.138014 9 C -0.132549 10 H 0.136243 11 C -0.293300 12 H 0.138180 13 H 0.145784 14 C -0.278951 15 H 0.144817 16 H 0.138657 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000365 4 C 0.022319 7 C -0.020836 9 C 0.003694 11 C -0.009336 14 C 0.004523 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3974 Y= -0.0319 Z= 0.1418 Tot= 0.4232 N-N= 1.438018103400D+02 E-N=-2.455948598517D+02 KE=-2.102735945301D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.059265 -1.075120 2 O -0.957309 -0.974228 3 O -0.931129 -0.942856 4 O -0.805393 -0.817089 5 O -0.752408 -0.778161 6 O -0.659302 -0.681150 7 O -0.620293 -0.612612 8 O -0.588865 -0.586397 9 O -0.534970 -0.501351 10 O -0.515624 -0.494449 11 O -0.504816 -0.500985 12 O -0.461182 -0.478780 13 O -0.457222 -0.450954 14 O -0.439554 -0.447461 15 O -0.428892 -0.458834 16 O -0.340002 -0.361995 17 O -0.323613 -0.351257 18 V 0.014387 -0.263577 19 V 0.037622 -0.251401 20 V 0.094742 -0.218803 21 V 0.178902 -0.174205 22 V 0.194967 -0.198167 23 V 0.209747 -0.237558 24 V 0.213901 -0.157724 25 V 0.216672 -0.200284 26 V 0.219562 -0.167685 27 V 0.222592 -0.244174 28 V 0.228616 -0.243761 29 V 0.236259 -0.235193 30 V 0.236686 -0.198743 31 V 0.239200 -0.204161 32 V 0.245606 -0.209920 33 V 0.246111 -0.218217 34 V 0.249224 -0.209532 Total kinetic energy from orbitals=-2.102735945301D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 44.750 -3.701 56.836 -10.665 -4.250 25.640 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 -0.012608018 -0.000613712 -0.004518984 2 1 0.000009663 0.000001120 -0.000000020 3 1 0.000010049 -0.000002578 -0.000003890 4 6 -0.014920369 0.012395461 -0.007718159 5 1 -0.000001620 0.000016564 0.000003419 6 1 -0.000002100 0.000005408 0.000009328 7 6 -0.000012672 0.000000767 0.000014322 8 1 0.000000449 -0.000001626 0.000001869 9 6 -0.000003495 0.000009388 -0.000005871 10 1 -0.000001858 0.000001287 0.000003926 11 6 0.012591937 0.000602491 0.004532658 12 1 0.000001236 -0.000005909 -0.000003855 13 1 0.000001840 -0.000004884 -0.000001064 14 6 0.014906059 -0.012405442 0.007670354 15 1 0.000010351 -0.000000400 0.000010381 16 1 0.000018547 0.000002066 0.000005588 ------------------------------------------------------------------- Cartesian Forces: Max 0.014920369 RMS 0.005062076 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015008523 RMS 0.002045162 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03054 0.00168 0.00609 0.00714 0.00960 Eigenvalues --- 0.01112 0.01283 0.01663 0.01709 0.02014 Eigenvalues --- 0.02074 0.02328 0.02434 0.02583 0.02821 Eigenvalues --- 0.03140 0.03720 0.03786 0.04047 0.04133 Eigenvalues --- 0.04388 0.04926 0.05543 0.05693 0.08252 Eigenvalues --- 0.10718 0.10954 0.12292 0.22325 0.22465 Eigenvalues --- 0.24309 0.24799 0.26426 0.26916 0.26963 Eigenvalues --- 0.27251 0.27414 0.27736 0.39606 0.58938 Eigenvalues --- 0.59744 0.67900 Eigenvectors required to have negative eigenvalues: R9 R4 D26 D54 D50 1 0.54496 0.49627 -0.18509 0.18030 -0.17932 D6 D25 D57 D7 D21 1 0.16507 -0.15548 0.14611 0.13714 0.13518 RFO step: Lambda0=8.353788133D-03 Lambda=-2.87480919D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.778 Iteration 1 RMS(Cart)= 0.02483209 RMS(Int)= 0.00115935 Iteration 2 RMS(Cart)= 0.00084750 RMS(Int)= 0.00071845 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00071844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04251 0.00000 0.00000 0.00050 0.00050 2.04301 R2 2.04799 0.00025 0.00000 0.00054 0.00107 2.04906 R3 2.56800 0.00073 0.00000 0.02595 0.02613 2.59413 R4 4.26083 0.01062 0.00000 -0.18322 -0.18347 4.07736 R5 4.17126 0.00317 0.00000 0.06698 0.06706 4.23833 R6 2.04755 0.00001 0.00000 0.00056 0.00056 2.04810 R7 2.05419 -0.00007 0.00000 -0.00003 0.00011 2.05431 R8 2.57897 0.00040 0.00000 0.02624 0.02639 2.60536 R9 3.96843 0.01501 0.00000 -0.08672 -0.08694 3.88148 R10 4.19542 0.00476 0.00000 0.08461 0.08459 4.28001 R11 2.05880 0.00000 0.00000 -0.00083 -0.00083 2.05797 R12 2.70920 0.00108 0.00000 -0.03479 -0.03446 2.67474 R13 2.06083 0.00000 0.00000 -0.00078 -0.00078 2.06005 R14 2.04244 -0.00032 0.00000 0.00025 0.00005 2.04249 R15 2.04381 0.00000 0.00000 0.00069 0.00069 2.04450 R16 2.57427 -0.00110 0.00000 0.02950 0.02917 2.60344 R17 2.05038 0.00001 0.00000 0.00058 0.00058 2.05096 R18 2.04981 -0.00030 0.00000 -0.00031 -0.00043 2.04938 A1 1.97782 -0.00009 0.00000 0.00245 0.00256 1.98038 A2 2.12930 0.00010 0.00000 -0.01119 -0.01143 2.11787 A3 1.81333 -0.00047 0.00000 -0.02860 -0.02891 1.78442 A4 2.14915 0.00007 0.00000 -0.01168 -0.01563 2.13352 A5 1.41034 -0.00185 0.00000 0.07775 0.07842 1.48877 A6 1.69717 0.00174 0.00000 0.03324 0.03383 1.73100 A7 1.54177 0.00210 0.00000 -0.07948 -0.07856 1.46321 A8 1.97578 -0.00018 0.00000 -0.00272 -0.00396 1.97182 A9 2.11705 0.00004 0.00000 -0.01215 -0.01256 2.10449 A10 1.76637 0.00018 0.00000 0.01069 0.01069 1.77706 A11 2.13324 0.00058 0.00000 -0.01181 -0.01344 2.11980 A12 1.49748 -0.00267 0.00000 0.05351 0.05379 1.55128 A13 1.75483 0.00111 0.00000 0.01206 0.01231 1.76714 A14 1.43093 0.00304 0.00000 -0.04619 -0.04601 1.38492 A15 2.10779 -0.00002 0.00000 -0.00831 -0.00812 2.09967 A16 2.11285 0.00011 0.00000 -0.01078 -0.01117 2.10168 A17 2.04783 -0.00006 0.00000 0.01694 0.01709 2.06492 A18 2.11872 0.00046 0.00000 -0.01087 -0.01127 2.10746 A19 2.10766 -0.00026 0.00000 -0.00840 -0.00829 2.09937 A20 2.04476 -0.00014 0.00000 0.01669 0.01686 2.06162 A21 1.50016 -0.00135 0.00000 0.04050 0.04063 1.54079 A22 1.48404 0.00095 0.00000 0.06076 0.06149 1.54553 A23 1.91446 -0.00040 0.00000 -0.00072 -0.00102 1.91344 A24 1.99544 0.00006 0.00000 0.00473 0.00144 1.99688 A25 2.13347 0.00079 0.00000 -0.01333 -0.01381 2.11965 A26 2.12912 -0.00065 0.00000 -0.01465 -0.01640 2.11272 A27 1.45254 0.00169 0.00000 -0.03710 -0.03721 1.41533 A28 1.92035 -0.00077 0.00000 0.00375 0.00356 1.92391 A29 1.55568 0.00106 0.00000 0.04843 0.04893 1.60460 A30 1.53811 -0.00167 0.00000 0.03388 0.03414 1.57225 A31 2.11495 -0.00058 0.00000 -0.01664 -0.01797 2.09698 A32 2.11885 0.00103 0.00000 -0.01238 -0.01300 2.10585 A33 1.98976 0.00007 0.00000 -0.00153 -0.00363 1.98613 A34 1.39374 0.00208 0.00000 -0.02601 -0.02635 1.36739 D1 -1.37846 0.00063 0.00000 -0.00027 -0.00057 -1.37903 D2 2.00639 0.00027 0.00000 0.09167 0.09148 2.09787 D3 0.38876 -0.00062 0.00000 -0.00003 0.00050 0.38926 D4 2.96235 0.00072 0.00000 -0.01506 -0.01496 2.94739 D5 -0.00839 0.00033 0.00000 0.00145 0.00128 -0.00711 D6 -0.44311 0.00108 0.00000 -0.11298 -0.11232 -0.55543 D7 2.86933 0.00069 0.00000 -0.09647 -0.09608 2.77325 D8 1.01807 0.00000 0.00000 0.00069 0.00108 1.01916 D9 -1.95267 -0.00039 0.00000 0.01720 0.01732 -1.93535 D10 1.06527 0.00011 0.00000 0.00720 0.00732 1.07260 D11 -0.93978 -0.00001 0.00000 0.01483 0.01431 -0.92547 D12 -3.07350 0.00039 0.00000 0.00821 0.00825 -3.06525 D13 -0.88784 0.00054 0.00000 -0.01315 -0.01210 -0.89995 D14 -2.89290 0.00042 0.00000 -0.00552 -0.00511 -2.89801 D15 1.25657 0.00082 0.00000 -0.01214 -0.01117 1.24540 D16 -3.02628 0.00075 0.00000 -0.00130 -0.00182 -3.02811 D17 1.25185 0.00063 0.00000 0.00632 0.00516 1.25702 D18 -0.88187 0.00103 0.00000 -0.00030 -0.00089 -0.88276 D19 -0.90441 -0.00081 0.00000 0.03331 0.03452 -0.86989 D20 1.33863 0.00005 0.00000 0.03979 0.03975 1.37838 D21 -2.15591 0.00133 0.00000 -0.04183 -0.04171 -2.19762 D22 -0.41367 0.00098 0.00000 0.00557 0.00538 -0.40830 D23 -0.05229 0.00016 0.00000 0.00032 0.00056 -0.05173 D24 -3.00551 0.00002 0.00000 0.01214 0.01207 -2.99344 D25 -2.81292 -0.00119 0.00000 0.08658 0.08645 -2.72648 D26 0.51704 -0.00133 0.00000 0.09839 0.09796 0.61500 D27 1.87020 0.00120 0.00000 0.01713 0.01721 1.88741 D28 -1.08302 0.00106 0.00000 0.02895 0.02872 -1.05430 D29 3.12197 -0.00026 0.00000 -0.00842 -0.00876 3.11320 D30 0.97410 0.00009 0.00000 -0.01174 -0.01171 0.96239 D31 -1.01649 0.00002 0.00000 -0.00709 -0.00756 -1.02405 D32 -1.19176 -0.00094 0.00000 -0.00131 -0.00158 -1.19333 D33 2.94356 -0.00058 0.00000 -0.00463 -0.00452 2.93904 D34 0.95297 -0.00066 0.00000 0.00002 -0.00037 0.95260 D35 0.93789 -0.00078 0.00000 -0.00368 -0.00385 0.93403 D36 -1.20998 -0.00043 0.00000 -0.00700 -0.00679 -1.21677 D37 3.08262 -0.00050 0.00000 -0.00235 -0.00264 3.07997 D38 0.90830 0.00145 0.00000 -0.03309 -0.03309 0.87521 D39 -0.01774 0.00004 0.00000 -0.00131 -0.00110 -0.01884 D40 2.95891 0.00041 0.00000 -0.01950 -0.01929 2.93962 D41 -2.97720 -0.00009 0.00000 0.01263 0.01274 -2.96446 D42 -0.00056 0.00027 0.00000 -0.00556 -0.00545 -0.00601 D43 0.38829 -0.00065 0.00000 0.00487 0.00369 0.39199 D44 1.83141 -0.00024 0.00000 0.09022 0.08997 1.92139 D45 -1.54513 0.00057 0.00000 -0.01832 -0.01878 -1.56390 D46 -0.02763 0.00003 0.00000 0.00012 0.00021 -0.02742 D47 1.74633 0.00055 0.00000 0.05595 0.05564 1.80196 D48 -1.78120 0.00218 0.00000 -0.03942 -0.03909 -1.82029 D49 1.68068 -0.00160 0.00000 0.04485 0.04451 1.72518 D50 -2.82855 -0.00108 0.00000 0.10068 0.09994 -2.72861 D51 -0.07290 0.00055 0.00000 0.00532 0.00521 -0.06769 D52 -1.71370 -0.00061 0.00000 -0.06936 -0.06901 -1.78271 D53 0.06026 -0.00009 0.00000 -0.01353 -0.01358 0.04668 D54 2.81591 0.00153 0.00000 -0.10890 -0.10831 2.70761 D55 -0.41628 0.00098 0.00000 0.00512 0.00553 -0.41076 D56 1.54593 -0.00080 0.00000 0.02882 0.02875 1.57469 D57 -1.95595 0.00056 0.00000 -0.06314 -0.06319 -2.01914 Item Value Threshold Converged? Maximum Force 0.015009 0.000450 NO RMS Force 0.002045 0.000300 NO Maximum Displacement 0.126237 0.001800 NO RMS Displacement 0.024898 0.001200 NO Predicted change in Energy= 3.056965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048810 1.937670 0.014060 2 1 0 -1.297463 0.894154 0.148443 3 1 0 -0.612288 2.156330 -0.954121 4 6 0 -0.035260 4.564076 -0.020260 5 1 0 0.435748 5.536860 0.060264 6 1 0 0.109128 4.101947 -0.993583 7 6 0 -1.109573 4.236634 0.779392 8 1 0 -1.465705 4.935788 1.534605 9 6 0 -1.608881 2.912406 0.801884 10 1 0 -2.325636 2.646648 1.579072 11 6 0 0.977930 2.023318 0.749195 12 1 0 1.255327 1.327114 -0.029629 13 1 0 0.636587 1.557857 1.664261 14 6 0 1.419759 3.328177 0.737603 15 1 0 1.471098 3.894514 1.662020 16 1 0 2.110536 3.671335 -0.024747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081116 0.000000 3 H 1.084315 1.810580 0.000000 4 C 2.815398 3.884577 2.646185 0.000000 5 H 3.893612 4.956462 3.681758 1.083809 0.000000 6 H 2.653349 3.684108 2.075433 1.087092 1.810041 7 C 2.423770 3.406695 2.753184 1.378699 2.143771 8 H 3.387413 4.276044 3.827200 2.145215 2.480019 9 C 1.372754 2.144133 2.156015 2.424915 3.408558 10 H 2.140606 2.484969 3.097263 3.388246 4.276137 11 C 2.157646 2.610235 2.334046 2.841490 3.621266 12 H 2.384058 2.595361 2.242827 3.484770 4.289726 13 H 2.389139 2.545340 2.962058 3.510889 4.294836 14 C 2.924185 3.695250 2.892123 2.053991 2.511045 15 H 3.590953 4.354078 3.769081 2.355311 2.516917 16 H 3.603965 4.399680 3.251576 2.324101 2.508451 6 7 8 9 10 6 H 0.000000 7 C 2.155647 0.000000 8 H 3.093077 1.089033 0.000000 9 C 2.755043 1.415413 2.156723 0.000000 10 H 3.829429 2.155540 2.445735 1.090131 0.000000 11 C 2.848296 3.042590 3.882100 2.735844 3.462771 12 H 3.153201 3.835697 4.782611 3.377610 4.141543 13 H 3.716819 3.317818 3.980811 2.760548 3.157133 14 C 2.305098 2.687854 3.397870 3.057721 3.898786 15 H 2.991691 2.748807 3.118540 3.345241 3.997403 16 H 2.264885 3.366795 4.101209 3.885016 4.827198 11 12 13 14 15 11 C 0.000000 12 H 1.080840 0.000000 13 H 1.081904 1.818061 0.000000 14 C 1.377681 2.149404 2.146180 0.000000 15 H 2.139588 3.082170 2.481205 1.085319 0.000000 16 H 2.144234 2.495351 3.080919 1.084485 1.817656 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732092 -1.293857 0.498814 2 1 0 0.867629 -2.358728 0.370392 3 1 0 0.312916 -1.024982 1.462004 4 6 0 0.008324 1.426875 0.514420 5 1 0 -0.353933 2.444521 0.426052 6 1 0 -0.194135 0.987392 1.487885 7 6 0 1.048207 0.981637 -0.273752 8 1 0 1.484796 1.634823 -1.027894 9 6 0 1.401524 -0.388906 -0.286921 10 1 0 2.092430 -0.734058 -1.056275 11 6 0 -1.266657 -0.992811 -0.256043 12 1 0 -1.624873 -1.651473 0.522455 13 1 0 -0.969281 -1.496509 -1.166192 14 6 0 -1.564830 0.352213 -0.253156 15 1 0 -1.546117 0.916674 -1.179953 16 1 0 -2.221402 0.771435 0.501347 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4266978 3.8768774 2.4645923 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 144.2199321712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998545 0.001817 0.004936 0.053673 Ang= 6.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113136735304 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002757657 -0.003347011 -0.001991956 2 1 -0.000384765 -0.000118278 -0.000249287 3 1 -0.000591642 0.000028676 -0.000696856 4 6 0.001484449 0.002863841 -0.003135819 5 1 0.000048232 0.000050638 0.000032658 6 1 -0.000283906 0.000040365 -0.000420458 7 6 -0.003803781 -0.004307681 0.002847187 8 1 -0.000329736 0.000091267 -0.000215128 9 6 -0.000630164 0.006094394 0.003015455 10 1 -0.000324230 0.000176232 -0.000234029 11 6 -0.003222804 -0.004587524 -0.000303619 12 1 0.000911400 -0.000422834 -0.000015602 13 1 0.000361830 -0.000283408 0.000400545 14 6 0.003357056 0.003646364 0.000966098 15 1 0.000050529 0.000235861 0.000093599 16 1 0.000599875 -0.000160903 -0.000092786 ------------------------------------------------------------------- Cartesian Forces: Max 0.006094394 RMS 0.001996467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005310285 RMS 0.000894909 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05204 0.00169 0.00652 0.00718 0.00958 Eigenvalues --- 0.01115 0.01347 0.01684 0.01729 0.02011 Eigenvalues --- 0.02113 0.02321 0.02474 0.02582 0.02815 Eigenvalues --- 0.03150 0.03716 0.03817 0.04061 0.04159 Eigenvalues --- 0.04375 0.04940 0.05549 0.05837 0.08269 Eigenvalues --- 0.10712 0.10951 0.12289 0.22321 0.22456 Eigenvalues --- 0.24294 0.24767 0.26424 0.26915 0.26963 Eigenvalues --- 0.27245 0.27410 0.27734 0.39355 0.58928 Eigenvalues --- 0.59734 0.67536 Eigenvectors required to have negative eigenvalues: R9 R4 D54 D50 D26 1 0.53168 0.51812 0.17552 -0.17241 -0.16884 D6 D25 D7 D57 D44 1 0.16206 -0.15014 0.14251 0.13259 -0.12598 RFO step: Lambda0=1.532034186D-05 Lambda=-4.09896946D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01068290 RMS(Int)= 0.00012623 Iteration 2 RMS(Cart)= 0.00009646 RMS(Int)= 0.00006935 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04301 0.00017 0.00000 0.00032 0.00032 2.04334 R2 2.04906 0.00026 0.00000 0.00076 0.00077 2.04983 R3 2.59413 0.00509 0.00000 0.00970 0.00971 2.60384 R4 4.07736 -0.00010 0.00000 -0.03496 -0.03505 4.04231 R5 4.23833 0.00048 0.00000 0.04749 0.04751 4.28584 R6 2.04810 0.00007 0.00000 -0.00236 -0.00236 2.04574 R7 2.05431 0.00018 0.00000 -0.00131 -0.00130 2.05301 R8 2.60536 0.00443 0.00000 0.00501 0.00507 2.61044 R9 3.88148 0.00142 0.00000 0.06675 0.06677 3.94825 R10 4.28001 0.00092 0.00000 0.02212 0.02215 4.30216 R11 2.05797 0.00002 0.00000 0.00077 0.00077 2.05874 R12 2.67474 -0.00263 0.00000 -0.00885 -0.00878 2.66596 R13 2.06005 0.00000 0.00000 -0.00021 -0.00021 2.05984 R14 2.04249 0.00040 0.00000 0.00164 0.00164 2.04413 R15 2.04450 0.00035 0.00000 0.00104 0.00104 2.04554 R16 2.60344 0.00531 0.00000 0.00732 0.00725 2.61069 R17 2.05096 0.00021 0.00000 -0.00208 -0.00208 2.04887 R18 2.04938 0.00027 0.00000 -0.00125 -0.00133 2.04805 A1 1.98038 -0.00011 0.00000 0.00012 0.00003 1.98041 A2 2.11787 0.00010 0.00000 -0.00368 -0.00372 2.11415 A3 1.78442 0.00006 0.00000 -0.00058 -0.00058 1.78384 A4 2.13352 -0.00011 0.00000 -0.00449 -0.00469 2.12883 A5 1.48877 0.00016 0.00000 0.02031 0.02034 1.50911 A6 1.73100 0.00012 0.00000 0.00447 0.00448 1.73548 A7 1.46321 -0.00009 0.00000 -0.02279 -0.02273 1.44048 A8 1.97182 -0.00006 0.00000 0.00497 0.00493 1.97675 A9 2.10449 0.00017 0.00000 0.00406 0.00399 2.10848 A10 1.77706 0.00007 0.00000 0.00448 0.00452 1.78157 A11 2.11980 -0.00002 0.00000 0.00227 0.00199 2.12179 A12 1.55128 -0.00021 0.00000 -0.01431 -0.01433 1.53695 A13 1.76714 -0.00010 0.00000 -0.01534 -0.01531 1.75183 A14 1.38492 0.00028 0.00000 0.01872 0.01878 1.40371 A15 2.09967 -0.00005 0.00000 -0.00306 -0.00315 2.09652 A16 2.10168 0.00037 0.00000 0.00448 0.00454 2.10622 A17 2.06492 -0.00026 0.00000 0.00127 0.00119 2.06611 A18 2.10746 0.00032 0.00000 0.00117 0.00120 2.10866 A19 2.09937 -0.00004 0.00000 -0.00273 -0.00276 2.09661 A20 2.06162 -0.00022 0.00000 0.00275 0.00273 2.06434 A21 1.54079 0.00014 0.00000 0.01592 0.01598 1.55677 A22 1.54553 0.00026 0.00000 0.01207 0.01214 1.55767 A23 1.91344 -0.00016 0.00000 0.00235 0.00227 1.91571 A24 1.99688 0.00002 0.00000 -0.00117 -0.00144 1.99544 A25 2.11965 0.00005 0.00000 -0.00605 -0.00615 2.11351 A26 2.11272 -0.00015 0.00000 -0.00314 -0.00328 2.10944 A27 1.41533 -0.00012 0.00000 -0.01809 -0.01813 1.39720 A28 1.92391 -0.00036 0.00000 -0.00324 -0.00328 1.92063 A29 1.60460 0.00010 0.00000 -0.02072 -0.02065 1.58395 A30 1.57225 0.00002 0.00000 -0.00130 -0.00130 1.57094 A31 2.09698 -0.00001 0.00000 0.00586 0.00568 2.10266 A32 2.10585 0.00015 0.00000 0.00080 0.00078 2.10663 A33 1.98613 -0.00002 0.00000 0.00491 0.00477 1.99090 A34 1.36739 0.00003 0.00000 0.00649 0.00645 1.37385 D1 -1.37903 -0.00013 0.00000 -0.00647 -0.00652 -1.38555 D2 2.09787 0.00025 0.00000 0.01952 0.01944 2.11731 D3 0.38926 0.00000 0.00000 0.00155 0.00156 0.39082 D4 2.94739 0.00049 0.00000 0.01327 0.01324 2.96063 D5 -0.00711 0.00014 0.00000 0.00552 0.00549 -0.00163 D6 -0.55543 0.00004 0.00000 -0.01404 -0.01401 -0.56944 D7 2.77325 -0.00032 0.00000 -0.02179 -0.02176 2.75149 D8 1.01916 0.00028 0.00000 0.01229 0.01227 1.03143 D9 -1.93535 -0.00007 0.00000 0.00453 0.00452 -1.93082 D10 1.07260 0.00003 0.00000 -0.00997 -0.00996 1.06263 D11 -0.92547 0.00003 0.00000 -0.00761 -0.00763 -0.93309 D12 -3.06525 0.00012 0.00000 -0.00959 -0.00956 -3.07480 D13 -0.89995 0.00011 0.00000 -0.01417 -0.01415 -0.91410 D14 -2.89801 0.00011 0.00000 -0.01180 -0.01182 -2.90983 D15 1.24540 0.00020 0.00000 -0.01379 -0.01375 1.23165 D16 -3.02811 0.00021 0.00000 -0.01247 -0.01249 -3.04060 D17 1.25702 0.00021 0.00000 -0.01010 -0.01015 1.24686 D18 -0.88276 0.00029 0.00000 -0.01209 -0.01209 -0.89485 D19 -0.86989 0.00021 0.00000 0.00129 0.00138 -0.86850 D20 1.37838 0.00008 0.00000 0.00635 0.00625 1.38464 D21 -2.19762 0.00034 0.00000 0.03397 0.03390 -2.16372 D22 -0.40830 0.00010 0.00000 0.00726 0.00718 -0.40112 D23 -0.05173 0.00024 0.00000 0.02465 0.02464 -0.02710 D24 -2.99344 -0.00008 0.00000 0.00882 0.00880 -2.98464 D25 -2.72648 0.00001 0.00000 -0.00520 -0.00524 -2.73171 D26 0.61500 -0.00030 0.00000 -0.02103 -0.02108 0.59392 D27 1.88741 0.00033 0.00000 0.02112 0.02112 1.90852 D28 -1.05430 0.00001 0.00000 0.00529 0.00528 -1.04902 D29 3.11320 -0.00011 0.00000 -0.01229 -0.01227 3.10094 D30 0.96239 -0.00004 0.00000 -0.00825 -0.00827 0.95413 D31 -1.02405 -0.00003 0.00000 -0.01278 -0.01277 -1.03682 D32 -1.19333 -0.00021 0.00000 -0.01004 -0.01007 -1.20341 D33 2.93904 -0.00014 0.00000 -0.00599 -0.00607 2.93297 D34 0.95260 -0.00012 0.00000 -0.01052 -0.01057 0.94203 D35 0.93403 -0.00028 0.00000 -0.01244 -0.01236 0.92168 D36 -1.21677 -0.00022 0.00000 -0.00839 -0.00836 -1.22513 D37 3.07997 -0.00020 0.00000 -0.01292 -0.01286 3.06711 D38 0.87521 0.00000 0.00000 -0.00070 -0.00090 0.87431 D39 -0.01884 0.00007 0.00000 0.01008 0.01008 -0.00876 D40 2.93962 0.00044 0.00000 0.01710 0.01712 2.95674 D41 -2.96446 -0.00026 0.00000 -0.00494 -0.00499 -2.96945 D42 -0.00601 0.00010 0.00000 0.00207 0.00205 -0.00396 D43 0.39199 -0.00002 0.00000 0.00203 0.00198 0.39396 D44 1.92139 0.00033 0.00000 0.02261 0.02262 1.94401 D45 -1.56390 0.00007 0.00000 -0.00977 -0.00969 -1.57359 D46 -0.02742 0.00006 0.00000 0.01265 0.01266 -0.01477 D47 1.80196 -0.00007 0.00000 -0.01288 -0.01291 1.78906 D48 -1.82029 0.00020 0.00000 0.01613 0.01618 -1.80412 D49 1.72518 0.00015 0.00000 0.03152 0.03147 1.75666 D50 -2.72861 0.00002 0.00000 0.00600 0.00591 -2.72271 D51 -0.06769 0.00030 0.00000 0.03501 0.03499 -0.03269 D52 -1.78271 -0.00009 0.00000 -0.00267 -0.00263 -1.78533 D53 0.04668 -0.00022 0.00000 -0.02819 -0.02819 0.01849 D54 2.70761 0.00005 0.00000 0.00082 0.00089 2.70850 D55 -0.41076 0.00010 0.00000 0.00649 0.00651 -0.40424 D56 1.57469 -0.00028 0.00000 0.00199 0.00196 1.57665 D57 -2.01914 -0.00002 0.00000 0.02962 0.02963 -1.98951 Item Value Threshold Converged? Maximum Force 0.005310 0.000450 NO RMS Force 0.000895 0.000300 NO Maximum Displacement 0.036909 0.001800 NO RMS Displacement 0.010696 0.001200 NO Predicted change in Energy=-2.021696D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035276 1.940259 0.014301 2 1 0 -1.289680 0.897397 0.144300 3 1 0 -0.613545 2.163870 -0.959744 4 6 0 -0.047162 4.582749 -0.025717 5 1 0 0.422629 5.554333 0.059477 6 1 0 0.105052 4.116117 -0.994923 7 6 0 -1.112835 4.238822 0.783156 8 1 0 -1.475780 4.937798 1.535869 9 6 0 -1.601974 2.915754 0.805406 10 1 0 -2.321463 2.644111 1.577862 11 6 0 0.971110 2.011785 0.752565 12 1 0 1.262676 1.308243 -0.015620 13 1 0 0.633670 1.552694 1.672931 14 6 0 1.428388 3.315336 0.736966 15 1 0 1.471944 3.893757 1.652968 16 1 0 2.114743 3.651803 -0.031338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081288 0.000000 3 H 1.084722 1.811083 0.000000 4 C 2.821475 3.892888 2.654086 0.000000 5 H 3.897314 4.962485 3.688863 1.082561 0.000000 6 H 2.655793 3.688260 2.080598 1.086404 1.811376 7 C 2.424983 3.406543 2.755434 1.381383 2.147540 8 H 3.390347 4.277376 3.829649 2.146057 2.482702 9 C 1.377891 2.146708 2.158257 2.426330 3.408450 10 H 2.143457 2.484087 3.096298 3.391494 4.278426 11 C 2.139096 2.592878 2.338004 2.872709 3.651143 12 H 2.383468 2.590152 2.267967 3.526779 4.329042 13 H 2.384667 2.542715 2.976585 3.539799 4.319825 14 C 2.912511 3.685862 2.893819 2.089323 2.546301 15 H 3.575966 4.345206 3.764045 2.366512 2.529385 16 H 3.585260 4.382659 3.243369 2.353833 2.547767 6 7 8 9 10 6 H 0.000000 7 C 2.158673 0.000000 8 H 3.095012 1.089438 0.000000 9 C 2.756083 1.410767 2.153640 0.000000 10 H 3.830666 2.153009 2.444984 1.090020 0.000000 11 C 2.869143 3.050157 3.893891 2.727767 3.452823 12 H 3.191126 3.856085 4.804158 3.385911 4.143643 13 H 3.737381 3.325247 3.990927 2.758376 3.151672 14 C 2.322048 2.704214 3.421231 3.057359 3.901158 15 H 2.988170 2.748950 3.129347 3.335240 3.994646 16 H 2.276607 3.380126 4.123322 3.880193 4.825443 11 12 13 14 15 11 C 0.000000 12 H 1.081707 0.000000 13 H 1.082453 1.818408 0.000000 14 C 1.381518 2.149946 2.148142 0.000000 15 H 2.145548 3.084292 2.486700 1.084217 0.000000 16 H 2.147571 2.493701 3.082916 1.083783 1.818961 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560573 -1.364433 0.505440 2 1 0 0.573665 -2.439097 0.386659 3 1 0 0.192222 -1.041225 1.473157 4 6 0 0.195232 1.433278 0.513470 5 1 0 -0.041987 2.484967 0.415410 6 1 0 -0.066619 1.023176 1.484822 7 6 0 1.162244 0.849040 -0.281372 8 1 0 1.680091 1.440071 -1.035952 9 6 0 1.339731 -0.550503 -0.287664 10 1 0 1.985577 -0.985711 -1.050304 11 6 0 -1.371458 -0.848922 -0.254321 12 1 0 -1.820938 -1.460374 0.516512 13 1 0 -1.138904 -1.381898 -1.167316 14 6 0 -1.522268 0.524340 -0.254187 15 1 0 -1.426279 1.088128 -1.175303 16 1 0 -2.121149 1.015159 0.504116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4021057 3.8666582 2.4561847 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 144.0633610989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998220 0.002606 -0.000261 0.059590 Ang= 6.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112898336390 A.U. after 15 cycles NFock= 14 Conv=0.25D-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 0.001044443 -0.000371922 0.000005069 2 1 -0.000116970 -0.000060979 -0.000080099 3 1 -0.000118085 0.000014269 -0.000220071 4 6 -0.000789780 0.000240898 -0.000262194 5 1 0.000046090 -0.000110126 0.000103430 6 1 -0.000103834 0.000099082 0.000017085 7 6 0.000286265 0.000448935 -0.000226814 8 1 0.000006074 0.000022891 0.000002074 9 6 -0.000468248 0.000149756 0.000417771 10 1 -0.000022878 0.000006633 -0.000008697 11 6 -0.000891304 -0.000152152 -0.000159941 12 1 0.000196144 -0.000141496 -0.000058944 13 1 0.000082421 -0.000040417 0.000142322 14 6 0.000842882 -0.000051688 0.000316065 15 1 0.000060951 -0.000060522 -0.000023683 16 1 -0.000054170 0.000006840 0.000036626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044443 RMS 0.000310357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000683198 RMS 0.000118533 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05173 0.00180 0.00591 0.00673 0.00859 Eigenvalues --- 0.01111 0.01291 0.01683 0.01724 0.01998 Eigenvalues --- 0.02102 0.02319 0.02477 0.02591 0.02783 Eigenvalues --- 0.03127 0.03712 0.03810 0.04060 0.04158 Eigenvalues --- 0.04369 0.04931 0.05548 0.05805 0.08253 Eigenvalues --- 0.10713 0.10951 0.12288 0.22322 0.22453 Eigenvalues --- 0.24296 0.24742 0.26423 0.26914 0.26963 Eigenvalues --- 0.27243 0.27405 0.27729 0.39363 0.58863 Eigenvalues --- 0.59709 0.67418 Eigenvectors required to have negative eigenvalues: R9 R4 D54 D50 D26 1 0.53279 0.51790 0.17488 -0.17191 -0.17046 D6 D25 D7 D57 A14 1 0.16089 -0.15053 0.14090 0.13448 0.12535 RFO step: Lambda0=5.584039243D-08 Lambda=-7.46195798D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00971486 RMS(Int)= 0.00009468 Iteration 2 RMS(Cart)= 0.00007626 RMS(Int)= 0.00004936 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04334 0.00008 0.00000 0.00092 0.00092 2.04426 R2 2.04983 0.00012 0.00000 0.00163 0.00165 2.05148 R3 2.60384 0.00068 0.00000 0.00362 0.00364 2.60748 R4 4.04231 -0.00026 0.00000 -0.04627 -0.04632 3.99599 R5 4.28584 -0.00003 0.00000 0.01112 0.01116 4.29700 R6 2.04574 -0.00007 0.00000 -0.00133 -0.00133 2.04441 R7 2.05301 -0.00008 0.00000 -0.00151 -0.00152 2.05149 R8 2.61044 -0.00029 0.00000 -0.00246 -0.00243 2.60801 R9 3.94825 0.00052 0.00000 0.04566 0.04562 3.99387 R10 4.30216 0.00022 0.00000 -0.00503 -0.00500 4.29716 R11 2.05874 0.00001 0.00000 0.00030 0.00030 2.05904 R12 2.66596 0.00032 0.00000 0.00128 0.00133 2.66729 R13 2.05984 0.00001 0.00000 -0.00075 -0.00075 2.05909 R14 2.04413 0.00017 0.00000 0.00182 0.00179 2.04592 R15 2.04554 0.00011 0.00000 0.00145 0.00145 2.04699 R16 2.61069 0.00034 0.00000 0.00048 0.00043 2.61112 R17 2.04887 -0.00005 0.00000 -0.00173 -0.00173 2.04714 R18 2.04805 -0.00009 0.00000 -0.00185 -0.00187 2.04618 A1 1.98041 -0.00003 0.00000 -0.00094 -0.00095 1.97946 A2 2.11415 0.00001 0.00000 -0.00234 -0.00237 2.11178 A3 1.78384 0.00001 0.00000 -0.00487 -0.00486 1.77898 A4 2.12883 -0.00004 0.00000 -0.00432 -0.00452 2.12431 A5 1.50911 0.00010 0.00000 0.01683 0.01684 1.52595 A6 1.73548 0.00004 0.00000 0.00867 0.00869 1.74417 A7 1.44048 -0.00009 0.00000 -0.02181 -0.02175 1.41873 A8 1.97675 0.00001 0.00000 0.00249 0.00245 1.97919 A9 2.10848 -0.00006 0.00000 0.00269 0.00264 2.11112 A10 1.78157 -0.00004 0.00000 -0.00134 -0.00132 1.78026 A11 2.12179 0.00008 0.00000 0.00291 0.00278 2.12457 A12 1.53695 -0.00008 0.00000 -0.01108 -0.01110 1.52585 A13 1.75183 0.00006 0.00000 -0.00713 -0.00710 1.74473 A14 1.40371 0.00010 0.00000 0.01562 0.01565 1.41936 A15 2.09652 -0.00001 0.00000 0.00059 0.00057 2.09709 A16 2.10622 0.00000 0.00000 0.00006 0.00011 2.10633 A17 2.06611 0.00001 0.00000 -0.00044 -0.00047 2.06563 A18 2.10866 -0.00007 0.00000 -0.00238 -0.00234 2.10631 A19 2.09661 0.00003 0.00000 0.00057 0.00054 2.09715 A20 2.06434 0.00004 0.00000 0.00129 0.00127 2.06562 A21 1.55677 0.00000 0.00000 0.00475 0.00475 1.56153 A22 1.55767 0.00008 0.00000 0.01549 0.01556 1.57323 A23 1.91571 0.00004 0.00000 0.00208 0.00201 1.91772 A24 1.99544 0.00002 0.00000 -0.00188 -0.00203 1.99341 A25 2.11351 -0.00002 0.00000 -0.00284 -0.00284 2.11066 A26 2.10944 -0.00004 0.00000 -0.00368 -0.00379 2.10565 A27 1.39720 -0.00001 0.00000 -0.00987 -0.00992 1.38728 A28 1.92063 -0.00005 0.00000 -0.00258 -0.00264 1.91799 A29 1.58395 0.00003 0.00000 -0.01118 -0.01113 1.57282 A30 1.57094 -0.00003 0.00000 -0.00772 -0.00770 1.56324 A31 2.10266 0.00001 0.00000 0.00292 0.00284 2.10550 A32 2.10663 0.00001 0.00000 0.00346 0.00343 2.11006 A33 1.99090 0.00000 0.00000 0.00279 0.00266 1.99356 A34 1.37385 0.00006 0.00000 0.01230 0.01227 1.38612 D1 -1.38555 -0.00002 0.00000 0.00357 0.00358 -1.38197 D2 2.11731 0.00015 0.00000 0.02602 0.02599 2.14330 D3 0.39082 0.00004 0.00000 0.00548 0.00552 0.39633 D4 2.96063 0.00011 0.00000 0.00840 0.00838 2.96901 D5 -0.00163 0.00010 0.00000 0.01169 0.01168 0.01006 D6 -0.56944 -0.00008 0.00000 -0.01550 -0.01546 -0.58490 D7 2.75149 -0.00009 0.00000 -0.01221 -0.01216 2.73933 D8 1.03143 0.00006 0.00000 0.00923 0.00921 1.04064 D9 -1.93082 0.00005 0.00000 0.01253 0.01251 -1.91831 D10 1.06263 0.00002 0.00000 -0.01323 -0.01325 1.04939 D11 -0.93309 0.00000 0.00000 -0.01092 -0.01093 -0.94402 D12 -3.07480 0.00000 0.00000 -0.01387 -0.01388 -3.08869 D13 -0.91410 0.00002 0.00000 -0.01566 -0.01564 -0.92974 D14 -2.90983 0.00001 0.00000 -0.01335 -0.01332 -2.92315 D15 1.23165 0.00001 0.00000 -0.01630 -0.01628 1.21537 D16 -3.04060 0.00005 0.00000 -0.01419 -0.01425 -3.05485 D17 1.24686 0.00003 0.00000 -0.01189 -0.01193 1.23493 D18 -0.89485 0.00003 0.00000 -0.01483 -0.01489 -0.90974 D19 -0.86850 0.00006 0.00000 -0.00440 -0.00424 -0.87274 D20 1.38464 -0.00003 0.00000 -0.00093 -0.00095 1.38369 D21 -2.16372 0.00002 0.00000 0.02018 0.02019 -2.14353 D22 -0.40112 0.00005 0.00000 0.00517 0.00517 -0.39595 D23 -0.02710 0.00008 0.00000 0.01507 0.01509 -0.01201 D24 -2.98464 0.00011 0.00000 0.01383 0.01385 -2.97080 D25 -2.73171 0.00001 0.00000 -0.00757 -0.00759 -2.73930 D26 0.59392 0.00004 0.00000 -0.00881 -0.00883 0.58510 D27 1.90852 0.00004 0.00000 0.00950 0.00953 1.91805 D28 -1.04902 0.00008 0.00000 0.00826 0.00829 -1.04073 D29 3.10094 0.00001 0.00000 -0.01338 -0.01338 3.08756 D30 0.95413 0.00000 0.00000 -0.01096 -0.01096 0.94317 D31 -1.03682 0.00000 0.00000 -0.01358 -0.01357 -1.05039 D32 -1.20341 0.00000 0.00000 -0.01332 -0.01333 -1.21674 D33 2.93297 -0.00001 0.00000 -0.01091 -0.01091 2.92206 D34 0.94203 -0.00001 0.00000 -0.01352 -0.01352 0.92851 D35 0.92168 0.00007 0.00000 -0.01304 -0.01302 0.90865 D36 -1.22513 0.00005 0.00000 -0.01062 -0.01061 -1.23574 D37 3.06711 0.00005 0.00000 -0.01323 -0.01322 3.05389 D38 0.87431 0.00005 0.00000 -0.00306 -0.00319 0.87113 D39 -0.00876 0.00002 0.00000 0.00857 0.00859 -0.00017 D40 2.95674 0.00003 0.00000 0.00527 0.00529 2.96202 D41 -2.96945 0.00006 0.00000 0.00725 0.00727 -2.96218 D42 -0.00396 0.00007 0.00000 0.00395 0.00396 0.00001 D43 0.39396 0.00002 0.00000 0.00542 0.00534 0.39931 D44 1.94401 0.00011 0.00000 0.02462 0.02460 1.96860 D45 -1.57359 -0.00001 0.00000 0.00053 0.00056 -1.57303 D46 -0.01477 0.00007 0.00000 0.01533 0.01533 0.00057 D47 1.78906 0.00008 0.00000 0.00086 0.00085 1.78991 D48 -1.80412 0.00014 0.00000 0.02515 0.02520 -1.77892 D49 1.75666 0.00008 0.00000 0.02139 0.02134 1.77799 D50 -2.72271 0.00009 0.00000 0.00693 0.00686 -2.71585 D51 -0.03269 0.00015 0.00000 0.03121 0.03120 -0.00149 D52 -1.78533 -0.00004 0.00000 -0.00387 -0.00385 -1.78918 D53 0.01849 -0.00003 0.00000 -0.01833 -0.01833 0.00016 D54 2.70850 0.00003 0.00000 0.00595 0.00602 2.71452 D55 -0.40424 0.00005 0.00000 0.00523 0.00525 -0.39899 D56 1.57665 -0.00003 0.00000 -0.00194 -0.00202 1.57463 D57 -1.98951 0.00003 0.00000 0.02090 0.02090 -1.96861 Item Value Threshold Converged? Maximum Force 0.000683 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.032238 0.001800 NO RMS Displacement 0.009714 0.001200 NO Predicted change in Energy=-3.790001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018526 1.944576 0.015552 2 1 0 -1.272620 0.900575 0.141001 3 1 0 -0.607256 2.173948 -0.962592 4 6 0 -0.057217 4.595130 -0.028298 5 1 0 0.416457 5.563454 0.063338 6 1 0 0.101478 4.127297 -0.994981 7 6 0 -1.116863 4.243522 0.782992 8 1 0 -1.482795 4.939139 1.537601 9 6 0 -1.597904 2.916733 0.804936 10 1 0 -2.316552 2.639575 1.575657 11 6 0 0.960992 2.004724 0.756740 12 1 0 1.256504 1.292623 -0.003343 13 1 0 0.630295 1.553091 1.684118 14 6 0 1.431702 3.303630 0.734509 15 1 0 1.477269 3.889927 1.644299 16 1 0 2.107534 3.636885 -0.043072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081776 0.000000 3 H 1.085596 1.811658 0.000000 4 C 2.819836 3.893020 2.652842 0.000000 5 H 3.893294 4.959985 3.686363 1.081857 0.000000 6 H 2.653273 3.686508 2.078203 1.085601 1.811573 7 C 2.425651 3.407596 2.754977 1.380098 2.147369 8 H 3.391103 4.278395 3.829335 2.145379 2.484024 9 C 1.379817 2.147444 2.158071 2.425905 3.407749 10 H 2.145186 2.484382 3.095353 3.391381 4.278494 11 C 2.114585 2.566575 2.333268 2.891926 3.666318 12 H 2.366678 2.563398 2.273872 3.554299 4.353174 13 H 2.378232 2.535365 2.986983 3.557954 4.330781 14 C 2.892671 3.666100 2.883346 2.113463 2.566710 15 H 3.558961 4.331054 3.753093 2.376875 2.534848 16 H 3.555221 4.352783 3.218041 2.367403 2.565684 6 7 8 9 10 6 H 0.000000 7 C 2.158484 0.000000 8 H 3.095639 1.089598 0.000000 9 C 2.755553 1.411471 2.154106 0.000000 10 H 3.829931 2.154116 2.446343 1.089625 0.000000 11 C 2.883159 3.054568 3.897772 2.716990 3.437435 12 H 3.217578 3.867687 4.814077 3.382114 4.132101 13 H 3.752833 3.332118 3.993987 2.756330 3.142630 14 C 2.332179 2.716787 3.437170 3.055023 3.898449 15 H 2.985790 2.756157 3.142325 3.332916 3.995143 16 H 2.273960 3.383360 4.133382 3.868851 4.815335 11 12 13 14 15 11 C 0.000000 12 H 1.082655 0.000000 13 H 1.083218 1.818655 0.000000 14 C 1.381745 2.149248 2.146717 0.000000 15 H 2.146694 3.083740 2.485911 1.083299 0.000000 16 H 2.149001 2.494272 3.083442 1.082793 1.818924 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383255 -1.408998 0.509903 2 1 0 0.269982 -2.479243 0.400423 3 1 0 0.067492 -1.038808 1.480353 4 6 0 0.375065 1.410826 0.509649 5 1 0 0.257518 2.480727 0.400520 6 1 0 0.061184 1.039386 1.480236 7 6 0 1.258522 0.708957 -0.285055 8 1 0 1.843099 1.227961 -1.044085 9 6 0 1.262469 -0.702509 -0.284924 10 1 0 1.849965 -1.218372 -1.043880 11 6 0 -1.454339 -0.694553 -0.254485 12 1 0 -1.978263 -1.252796 0.511028 13 1 0 -1.289919 -1.245839 -1.172314 14 6 0 -1.457999 0.687187 -0.253863 15 1 0 -1.296623 1.240062 -1.171373 16 1 0 -1.986271 1.241463 0.511739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4000564 3.8668413 2.4562806 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 144.0549387678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998293 0.002283 -0.000027 0.058352 Ang= 6.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112861316668 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000174255 0.000053221 0.000105170 2 1 -0.000134632 -0.000026117 -0.000056226 3 1 -0.000016625 -0.000065437 -0.000026558 4 6 -0.000117396 -0.000140710 0.000201342 5 1 -0.000035287 0.000045362 -0.000033637 6 1 -0.000009967 0.000052682 -0.000021646 7 6 0.000009905 -0.000370777 -0.000102176 8 1 -0.000008566 -0.000005177 -0.000020914 9 6 0.000147201 0.000423358 0.000042154 10 1 0.000003460 0.000014249 -0.000008239 11 6 -0.000226513 -0.000057554 -0.000106487 12 1 0.000164807 -0.000053187 0.000000361 13 1 -0.000012608 -0.000028535 0.000048116 14 6 -0.000058857 0.000168245 -0.000074324 15 1 0.000045438 0.000008295 0.000030576 16 1 0.000075385 -0.000017919 0.000022489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423358 RMS 0.000116459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000403238 RMS 0.000053311 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05260 0.00196 0.00581 0.00670 0.00854 Eigenvalues --- 0.01118 0.01272 0.01683 0.01718 0.01999 Eigenvalues --- 0.02119 0.02309 0.02474 0.02589 0.02780 Eigenvalues --- 0.03126 0.03710 0.03808 0.04058 0.04161 Eigenvalues --- 0.04364 0.04932 0.05544 0.05812 0.08255 Eigenvalues --- 0.10711 0.10950 0.12287 0.22321 0.22447 Eigenvalues --- 0.24298 0.24720 0.26422 0.26914 0.26963 Eigenvalues --- 0.27243 0.27402 0.27726 0.39347 0.58821 Eigenvalues --- 0.59708 0.67416 Eigenvectors required to have negative eigenvalues: R9 R4 D54 D50 D26 1 0.52753 0.52182 0.17531 -0.17365 -0.16880 D6 D25 D7 D57 D44 1 0.16251 -0.15077 0.14246 0.12984 -0.12894 RFO step: Lambda0=3.620901020D-07 Lambda=-3.14320461D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116032 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04426 0.00005 0.00000 0.00031 0.00031 2.04457 R2 2.05148 0.00000 0.00000 -0.00016 -0.00016 2.05132 R3 2.60748 0.00004 0.00000 -0.00006 -0.00006 2.60741 R4 3.99599 -0.00007 0.00000 0.00064 0.00064 3.99662 R5 4.29700 0.00003 0.00000 0.00360 0.00360 4.30059 R6 2.04441 0.00002 0.00000 0.00011 0.00011 2.04452 R7 2.05149 -0.00001 0.00000 -0.00012 -0.00012 2.05136 R8 2.60801 -0.00017 0.00000 -0.00064 -0.00064 2.60737 R9 3.99387 -0.00005 0.00000 0.00280 0.00280 3.99667 R10 4.29716 0.00004 0.00000 0.00277 0.00277 4.29993 R11 2.05904 -0.00001 0.00000 0.00015 0.00015 2.05919 R12 2.66729 -0.00040 0.00000 -0.00077 -0.00077 2.66652 R13 2.05909 -0.00001 0.00000 0.00010 0.00010 2.05919 R14 2.04592 0.00007 0.00000 0.00030 0.00030 2.04622 R15 2.04699 0.00006 0.00000 0.00022 0.00022 2.04720 R16 2.61112 0.00012 0.00000 -0.00001 -0.00001 2.61111 R17 2.04714 0.00003 0.00000 0.00004 0.00004 2.04718 R18 2.04618 0.00001 0.00000 -0.00004 -0.00004 2.04614 A1 1.97946 -0.00002 0.00000 -0.00107 -0.00107 1.97839 A2 2.11178 0.00000 0.00000 -0.00081 -0.00081 2.11097 A3 1.77898 0.00006 0.00000 0.00328 0.00328 1.78226 A4 2.12431 0.00001 0.00000 0.00115 0.00115 2.12546 A5 1.52595 0.00000 0.00000 -0.00112 -0.00112 1.52483 A6 1.74417 -0.00001 0.00000 -0.00020 -0.00020 1.74397 A7 1.41873 0.00002 0.00000 0.00177 0.00177 1.42050 A8 1.97919 -0.00002 0.00000 -0.00054 -0.00054 1.97865 A9 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A10 1.78026 0.00002 0.00000 0.00099 0.00099 1.78125 A11 2.12457 0.00001 0.00000 0.00072 0.00072 2.12529 A12 1.52585 0.00001 0.00000 -0.00062 -0.00062 1.52522 A13 1.74473 0.00001 0.00000 -0.00076 -0.00076 1.74397 A14 1.41936 0.00000 0.00000 0.00085 0.00085 1.42021 A15 2.09709 -0.00003 0.00000 -0.00031 -0.00032 2.09677 A16 2.10633 0.00007 0.00000 0.00065 0.00065 2.10698 A17 2.06563 -0.00003 0.00000 -0.00020 -0.00020 2.06543 A18 2.10631 0.00003 0.00000 0.00066 0.00066 2.10698 A19 2.09715 -0.00001 0.00000 -0.00036 -0.00036 2.09679 A20 2.06562 -0.00002 0.00000 -0.00019 -0.00019 2.06542 A21 1.56153 0.00005 0.00000 0.00323 0.00323 1.56476 A22 1.57323 0.00001 0.00000 -0.00164 -0.00164 1.57159 A23 1.91772 -0.00004 0.00000 0.00032 0.00032 1.91804 A24 1.99341 0.00000 0.00000 -0.00025 -0.00025 1.99316 A25 2.11066 0.00002 0.00000 -0.00067 -0.00067 2.11000 A26 2.10565 -0.00002 0.00000 0.00014 0.00014 2.10579 A27 1.38728 -0.00005 0.00000 -0.00248 -0.00248 1.38480 A28 1.91799 -0.00004 0.00000 -0.00015 -0.00015 1.91784 A29 1.57282 0.00001 0.00000 -0.00118 -0.00118 1.57164 A30 1.56324 0.00004 0.00000 0.00088 0.00088 1.56412 A31 2.10550 -0.00001 0.00000 0.00033 0.00033 2.10582 A32 2.11006 0.00002 0.00000 0.00011 0.00011 2.11016 A33 1.99356 -0.00001 0.00000 -0.00027 -0.00027 1.99328 A34 1.38612 -0.00004 0.00000 -0.00060 -0.00060 1.38552 D1 -1.38197 -0.00006 0.00000 -0.00380 -0.00380 -1.38577 D2 2.14330 -0.00001 0.00000 -0.00160 -0.00161 2.14169 D3 0.39633 0.00000 0.00000 -0.00075 -0.00075 0.39558 D4 2.96901 0.00009 0.00000 0.00328 0.00328 2.97229 D5 0.01006 0.00005 0.00000 0.00259 0.00259 0.01265 D6 -0.58490 0.00003 0.00000 0.00091 0.00091 -0.58398 D7 2.73933 -0.00001 0.00000 0.00022 0.00022 2.73956 D8 1.04064 0.00003 0.00000 -0.00030 -0.00030 1.04034 D9 -1.91831 -0.00001 0.00000 -0.00099 -0.00099 -1.91931 D10 1.04939 0.00001 0.00000 -0.00002 -0.00003 1.04936 D11 -0.94402 0.00001 0.00000 0.00022 0.00022 -0.94380 D12 -3.08869 0.00004 0.00000 0.00070 0.00069 -3.08799 D13 -0.92974 0.00003 0.00000 0.00116 0.00116 -0.92858 D14 -2.92315 0.00003 0.00000 0.00141 0.00141 -2.92174 D15 1.21537 0.00006 0.00000 0.00188 0.00189 1.21726 D16 -3.05485 0.00002 0.00000 0.00021 0.00021 -3.05464 D17 1.23493 0.00002 0.00000 0.00045 0.00045 1.23538 D18 -0.90974 0.00005 0.00000 0.00093 0.00093 -0.90881 D19 -0.87274 0.00004 0.00000 0.00164 0.00164 -0.87110 D20 1.38369 0.00002 0.00000 0.00120 0.00120 1.38489 D21 -2.14353 -0.00001 0.00000 0.00164 0.00164 -2.14188 D22 -0.39595 0.00000 0.00000 0.00041 0.00041 -0.39554 D23 -0.01201 -0.00002 0.00000 0.00008 0.00008 -0.01193 D24 -2.97080 -0.00005 0.00000 -0.00079 -0.00079 -2.97159 D25 -2.73930 0.00002 0.00000 -0.00030 -0.00030 -2.73960 D26 0.58510 -0.00001 0.00000 -0.00118 -0.00118 0.58392 D27 1.91805 0.00001 0.00000 0.00077 0.00077 1.91882 D28 -1.04073 -0.00003 0.00000 -0.00011 -0.00011 -1.04084 D29 3.08756 -0.00002 0.00000 -0.00008 -0.00008 3.08748 D30 0.94317 0.00000 0.00000 0.00011 0.00011 0.94328 D31 -1.05039 0.00001 0.00000 0.00038 0.00038 -1.05001 D32 -1.21674 -0.00004 0.00000 -0.00072 -0.00072 -1.21746 D33 2.92206 -0.00002 0.00000 -0.00053 -0.00053 2.92153 D34 0.92851 -0.00001 0.00000 -0.00026 -0.00027 0.92824 D35 0.90865 -0.00003 0.00000 -0.00014 -0.00014 0.90851 D36 -1.23574 -0.00001 0.00000 0.00005 0.00005 -1.23569 D37 3.05389 0.00000 0.00000 0.00031 0.00031 3.05421 D38 0.87113 -0.00002 0.00000 -0.00021 -0.00021 0.87091 D39 -0.00017 0.00000 0.00000 0.00056 0.00056 0.00039 D40 2.96202 0.00004 0.00000 0.00122 0.00122 2.96324 D41 -2.96218 -0.00003 0.00000 -0.00029 -0.00029 -2.96247 D42 0.00001 0.00001 0.00000 0.00037 0.00037 0.00038 D43 0.39931 -0.00001 0.00000 -0.00058 -0.00058 0.39873 D44 1.96860 0.00003 0.00000 -0.00092 -0.00092 1.96768 D45 -1.57303 0.00001 0.00000 -0.00289 -0.00289 -1.57592 D46 0.00057 0.00001 0.00000 -0.00033 -0.00033 0.00024 D47 1.78991 -0.00001 0.00000 -0.00177 -0.00177 1.78814 D48 -1.77892 -0.00002 0.00000 -0.00140 -0.00140 -1.78032 D49 1.77799 0.00006 0.00000 0.00365 0.00365 1.78164 D50 -2.71585 0.00004 0.00000 0.00222 0.00222 -2.71363 D51 -0.00149 0.00002 0.00000 0.00259 0.00259 0.00109 D52 -1.78918 0.00004 0.00000 0.00145 0.00145 -1.78773 D53 0.00016 0.00001 0.00000 0.00002 0.00002 0.00018 D54 2.71452 0.00000 0.00000 0.00038 0.00038 2.71490 D55 -0.39899 0.00000 0.00000 0.00035 0.00034 -0.39865 D56 1.57463 -0.00001 0.00000 0.00076 0.00076 1.57540 D57 -1.96861 -0.00002 0.00000 0.00124 0.00124 -1.96737 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.006746 0.001800 NO RMS Displacement 0.001160 0.001200 YES Predicted change in Energy=-1.390540D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018826 1.944233 0.015926 2 1 0 -1.276190 0.900759 0.140505 3 1 0 -0.606814 2.171997 -0.962186 4 6 0 -0.057866 4.595932 -0.028381 5 1 0 0.414935 5.564760 0.063097 6 1 0 0.101672 4.128524 -0.995057 7 6 0 -1.116550 4.243345 0.783168 8 1 0 -1.482655 4.938881 1.537884 9 6 0 -1.597412 2.916928 0.805169 10 1 0 -2.316347 2.640060 1.575798 11 6 0 0.961380 2.004486 0.756229 12 1 0 1.259782 1.292069 -0.002655 13 1 0 0.629452 1.552868 1.683307 14 6 0 1.432248 3.303337 0.734344 15 1 0 1.476925 3.890064 1.643927 16 1 0 2.108761 3.636585 -0.042617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081940 0.000000 3 H 1.085511 1.811087 0.000000 4 C 2.820800 3.894501 2.654957 0.000000 5 H 3.894369 4.961733 3.688634 1.081914 0.000000 6 H 2.654945 3.688695 2.081113 1.085534 1.811242 7 C 2.425722 3.407548 2.756189 1.379761 2.147111 8 H 3.391078 4.278051 3.830548 2.144953 2.483459 9 C 1.379783 2.147067 2.158645 2.425709 3.407526 10 H 2.144979 2.483377 3.095634 3.391100 4.278088 11 C 2.114922 2.569834 2.332433 2.893108 3.668050 12 H 2.370173 2.569976 2.275775 3.557017 4.355913 13 H 2.377004 2.537116 2.985015 3.558444 4.332018 14 C 2.893277 3.668877 2.883734 2.114946 2.568956 15 H 3.558850 4.333112 3.753072 2.377067 2.536031 16 H 3.556583 4.356165 3.219468 2.369562 2.568673 6 7 8 9 10 6 H 0.000000 7 C 2.158549 0.000000 8 H 3.095572 1.089679 0.000000 9 C 2.756024 1.411062 2.153680 0.000000 10 H 3.830357 2.153670 2.445620 1.089675 0.000000 11 C 2.884032 3.054671 3.898073 2.717051 3.437898 12 H 3.220490 3.869691 4.815959 3.384716 4.134888 13 H 3.753158 3.331283 3.993398 2.755125 3.141859 14 C 2.332852 2.717053 3.437636 3.055024 3.898711 15 H 2.985368 2.755327 3.141715 3.331975 3.994504 16 H 2.275424 3.384186 4.134275 3.869415 4.816006 11 12 13 14 15 11 C 0.000000 12 H 1.082814 0.000000 13 H 1.083332 1.818737 0.000000 14 C 1.381742 2.148979 2.146894 0.000000 15 H 2.146905 3.083498 2.486412 1.083322 0.000000 16 H 2.149043 2.493816 3.083675 1.082771 1.818763 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381138 -1.410057 0.509642 2 1 0 0.269376 -2.480720 0.401092 3 1 0 0.064623 -1.040571 1.480020 4 6 0 0.378280 1.410742 0.509721 5 1 0 0.263486 2.481010 0.400696 6 1 0 0.063028 1.040541 1.480263 7 6 0 1.259444 0.706798 -0.285109 8 1 0 1.845095 1.224678 -1.044196 9 6 0 1.261039 -0.704263 -0.284983 10 1 0 1.848147 -1.220940 -1.043759 11 6 0 -1.455811 -0.692289 -0.254116 12 1 0 -1.983555 -1.248978 0.510130 13 1 0 -1.291024 -1.244281 -1.171590 14 6 0 -1.457374 0.689451 -0.253897 15 1 0 -1.294003 1.242130 -1.171199 16 1 0 -1.985467 1.244837 0.510993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988624 3.8658538 2.4553267 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 144.0439973859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000024 0.000824 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860285571 A.U. after 10 cycles NFock= 9 Conv=0.96D-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 -0.000076042 0.000036863 -0.000005811 2 1 0.000040248 0.000001099 0.000022751 3 1 0.000004304 0.000021075 -0.000011870 4 6 -0.000046112 0.000000468 0.000014704 5 1 -0.000000434 0.000004135 -0.000003672 6 1 -0.000000469 -0.000006626 -0.000002458 7 6 0.000046098 0.000082312 -0.000034247 8 1 0.000001927 -0.000001777 0.000004714 9 6 0.000002627 -0.000099247 -0.000041214 10 1 0.000006018 -0.000003915 0.000006699 11 6 0.000081973 0.000003894 0.000043497 12 1 -0.000053138 0.000010169 -0.000014057 13 1 0.000005408 0.000001105 0.000003343 14 6 -0.000018564 -0.000050427 0.000020115 15 1 0.000000377 -0.000001420 0.000003276 16 1 0.000005778 0.000002292 -0.000005769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099247 RMS 0.000032037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061472 RMS 0.000012915 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05323 0.00199 0.00539 0.00665 0.00866 Eigenvalues --- 0.01157 0.01295 0.01671 0.01935 0.02002 Eigenvalues --- 0.02188 0.02426 0.02524 0.02585 0.02783 Eigenvalues --- 0.03131 0.03712 0.03808 0.04062 0.04166 Eigenvalues --- 0.04369 0.04942 0.05543 0.05816 0.08264 Eigenvalues --- 0.10721 0.10950 0.12292 0.22322 0.22453 Eigenvalues --- 0.24298 0.24721 0.26426 0.26914 0.26963 Eigenvalues --- 0.27245 0.27403 0.27728 0.39592 0.58857 Eigenvalues --- 0.59717 0.67442 Eigenvectors required to have negative eigenvalues: R9 R4 D54 D26 D6 1 0.53747 0.51442 0.17455 -0.17126 0.16251 D50 D25 D7 D57 D44 1 -0.16215 -0.15053 0.14034 0.13358 -0.13007 RFO step: Lambda0=4.627173836D-08 Lambda=-2.56858155D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032997 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04457 -0.00001 0.00000 -0.00004 -0.00004 2.04453 R2 2.05132 0.00001 0.00000 0.00009 0.00009 2.05141 R3 2.60741 -0.00006 0.00000 -0.00002 -0.00002 2.60739 R4 3.99662 0.00002 0.00000 -0.00039 -0.00039 3.99623 R5 4.30059 0.00000 0.00000 -0.00042 -0.00042 4.30017 R6 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 R7 2.05136 0.00000 0.00000 0.00004 0.00004 2.05140 R8 2.60737 -0.00005 0.00000 0.00002 0.00002 2.60739 R9 3.99667 0.00003 0.00000 -0.00037 -0.00037 3.99629 R10 4.29993 0.00001 0.00000 -0.00032 -0.00032 4.29960 R11 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05918 R12 2.66652 0.00006 0.00000 0.00007 0.00007 2.66659 R13 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R14 2.04622 -0.00001 0.00000 -0.00004 -0.00004 2.04618 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.61111 -0.00004 0.00000 0.00002 0.00002 2.61114 R17 2.04718 0.00000 0.00000 0.00001 0.00001 2.04719 R18 2.04614 0.00001 0.00000 0.00004 0.00004 2.04618 A1 1.97839 0.00000 0.00000 0.00023 0.00023 1.97862 A2 2.11097 0.00000 0.00000 0.00015 0.00015 2.11112 A3 1.78226 -0.00003 0.00000 -0.00094 -0.00094 1.78132 A4 2.12546 0.00000 0.00000 -0.00025 -0.00025 2.12521 A5 1.52483 0.00001 0.00000 0.00065 0.00065 1.52548 A6 1.74397 0.00000 0.00000 -0.00004 -0.00004 1.74394 A7 1.42050 -0.00001 0.00000 -0.00072 -0.00072 1.41979 A8 1.97865 0.00000 0.00000 -0.00004 -0.00004 1.97862 A9 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A10 1.78125 0.00000 0.00000 0.00014 0.00014 1.78139 A11 2.12529 0.00000 0.00000 -0.00007 -0.00007 2.12522 A12 1.52522 0.00000 0.00000 0.00008 0.00008 1.52530 A13 1.74397 0.00000 0.00000 0.00003 0.00003 1.74400 A14 1.42021 0.00000 0.00000 -0.00015 -0.00015 1.42006 A15 2.09677 0.00001 0.00000 0.00008 0.00008 2.09685 A16 2.10698 -0.00001 0.00000 -0.00014 -0.00014 2.10685 A17 2.06543 0.00000 0.00000 0.00003 0.00003 2.06546 A18 2.10698 0.00000 0.00000 -0.00012 -0.00012 2.10685 A19 2.09679 0.00000 0.00000 0.00006 0.00006 2.09684 A20 2.06542 0.00000 0.00000 0.00003 0.00003 2.06545 A21 1.56476 -0.00002 0.00000 -0.00075 -0.00075 1.56401 A22 1.57159 0.00001 0.00000 0.00052 0.00052 1.57212 A23 1.91804 0.00000 0.00000 -0.00017 -0.00017 1.91788 A24 1.99316 0.00000 0.00000 0.00006 0.00006 1.99322 A25 2.11000 0.00000 0.00000 0.00015 0.00015 2.11014 A26 2.10579 0.00000 0.00000 -0.00005 -0.00005 2.10574 A27 1.38480 0.00002 0.00000 0.00066 0.00066 1.38546 A28 1.91784 0.00000 0.00000 0.00009 0.00009 1.91793 A29 1.57164 0.00001 0.00000 0.00037 0.00037 1.57201 A30 1.56412 -0.00001 0.00000 -0.00014 -0.00014 1.56398 A31 2.10582 0.00000 0.00000 -0.00007 -0.00007 2.10575 A32 2.11016 0.00000 0.00000 -0.00004 -0.00004 2.11013 A33 1.99328 0.00000 0.00000 -0.00002 -0.00002 1.99326 A34 1.38552 0.00001 0.00000 0.00005 0.00005 1.38557 D1 -1.38577 0.00002 0.00000 0.00085 0.00085 -1.38492 D2 2.14169 0.00001 0.00000 0.00046 0.00046 2.14215 D3 0.39558 0.00000 0.00000 0.00011 0.00011 0.39569 D4 2.97229 -0.00002 0.00000 -0.00067 -0.00067 2.97162 D5 0.01265 -0.00001 0.00000 -0.00043 -0.00043 0.01221 D6 -0.58398 0.00000 0.00000 -0.00025 -0.00025 -0.58423 D7 2.73956 0.00000 0.00000 -0.00001 -0.00001 2.73955 D8 1.04034 0.00001 0.00000 0.00046 0.00046 1.04080 D9 -1.91931 0.00001 0.00000 0.00070 0.00070 -1.91861 D10 1.04936 0.00000 0.00000 0.00021 0.00021 1.04957 D11 -0.94380 0.00000 0.00000 0.00014 0.00014 -0.94366 D12 -3.08799 0.00000 0.00000 0.00001 0.00001 -3.08798 D13 -0.92858 0.00000 0.00000 -0.00013 -0.00013 -0.92870 D14 -2.92174 0.00000 0.00000 -0.00019 -0.00019 -2.92193 D15 1.21726 -0.00001 0.00000 -0.00032 -0.00032 1.21693 D16 -3.05464 0.00000 0.00000 0.00001 0.00001 -3.05463 D17 1.23538 0.00000 0.00000 -0.00005 -0.00005 1.23533 D18 -0.90881 -0.00001 0.00000 -0.00018 -0.00018 -0.90899 D19 -0.87110 -0.00001 0.00000 -0.00012 -0.00012 -0.87123 D20 1.38489 0.00000 0.00000 0.00009 0.00009 1.38498 D21 -2.14188 0.00000 0.00000 -0.00017 -0.00017 -2.14205 D22 -0.39554 0.00000 0.00000 -0.00010 -0.00010 -0.39563 D23 -0.01193 -0.00001 0.00000 -0.00022 -0.00022 -0.01215 D24 -2.97159 0.00000 0.00000 0.00001 0.00001 -2.97158 D25 -2.73960 -0.00001 0.00000 0.00007 0.00007 -2.73953 D26 0.58392 0.00000 0.00000 0.00030 0.00030 0.58422 D27 1.91882 0.00000 0.00000 -0.00002 -0.00002 1.91880 D28 -1.04084 0.00001 0.00000 0.00021 0.00021 -1.04063 D29 3.08748 0.00001 0.00000 0.00024 0.00024 3.08772 D30 0.94328 0.00000 0.00000 0.00014 0.00014 0.94342 D31 -1.05001 0.00000 0.00000 0.00016 0.00016 -1.04984 D32 -1.21746 0.00001 0.00000 0.00023 0.00023 -1.21723 D33 2.92153 0.00000 0.00000 0.00012 0.00012 2.92165 D34 0.92824 0.00000 0.00000 0.00015 0.00015 0.92839 D35 0.90851 0.00001 0.00000 0.00017 0.00017 0.90868 D36 -1.23569 0.00000 0.00000 0.00006 0.00006 -1.23563 D37 3.05421 0.00000 0.00000 0.00009 0.00009 3.05430 D38 0.87091 0.00000 0.00000 0.00013 0.00013 0.87104 D39 0.00039 -0.00001 0.00000 -0.00046 -0.00046 -0.00006 D40 2.96324 -0.00001 0.00000 -0.00069 -0.00069 2.96255 D41 -2.96247 0.00000 0.00000 -0.00023 -0.00023 -2.96270 D42 0.00038 0.00000 0.00000 -0.00046 -0.00046 -0.00009 D43 0.39873 0.00000 0.00000 0.00006 0.00006 0.39879 D44 1.96768 0.00000 0.00000 0.00030 0.00030 1.96798 D45 -1.57592 0.00002 0.00000 0.00071 0.00071 -1.57522 D46 0.00024 0.00000 0.00000 -0.00006 -0.00006 0.00017 D47 1.78814 0.00001 0.00000 0.00043 0.00043 1.78857 D48 -1.78032 0.00001 0.00000 0.00007 0.00007 -1.78025 D49 1.78164 -0.00002 0.00000 -0.00105 -0.00105 1.78059 D50 -2.71363 -0.00001 0.00000 -0.00056 -0.00056 -2.71419 D51 0.00109 -0.00001 0.00000 -0.00092 -0.00092 0.00017 D52 -1.78773 -0.00001 0.00000 -0.00059 -0.00059 -1.78832 D53 0.00018 0.00000 0.00000 -0.00010 -0.00010 0.00008 D54 2.71490 0.00000 0.00000 -0.00046 -0.00046 2.71444 D55 -0.39865 0.00000 0.00000 -0.00008 -0.00008 -0.39873 D56 1.57540 0.00000 0.00000 -0.00008 -0.00008 1.57532 D57 -1.96737 0.00000 0.00000 -0.00043 -0.00043 -1.96780 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001794 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-1.052929D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0855 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3798 -DE/DX = -0.0001 ! ! R4 R(1,11) 2.1149 -DE/DX = 0.0 ! ! R5 R(3,12) 2.2758 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0819 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0855 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3798 -DE/DX = 0.0 ! ! R9 R(4,14) 2.1149 -DE/DX = 0.0 ! ! R10 R(6,16) 2.2754 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0897 -DE/DX = 0.0 ! ! R12 R(7,9) 1.4111 -DE/DX = 0.0001 ! ! R13 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3533 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.9499 -DE/DX = 0.0 ! ! A3 A(2,1,11) 102.1161 -DE/DX = 0.0 ! ! A4 A(3,1,9) 121.7797 -DE/DX = 0.0 ! ! A5 A(3,1,11) 87.3663 -DE/DX = 0.0 ! ! A6 A(9,1,11) 99.9224 -DE/DX = 0.0 ! ! A7 A(1,3,12) 81.3888 -DE/DX = 0.0 ! ! A8 A(5,4,6) 113.3684 -DE/DX = 0.0 ! ! A9 A(5,4,7) 120.9581 -DE/DX = 0.0 ! ! A10 A(5,4,14) 102.0578 -DE/DX = 0.0 ! ! A11 A(6,4,7) 121.7704 -DE/DX = 0.0 ! ! A12 A(6,4,14) 87.3889 -DE/DX = 0.0 ! ! A13 A(7,4,14) 99.9221 -DE/DX = 0.0 ! ! A14 A(4,6,16) 81.3719 -DE/DX = 0.0 ! ! A15 A(4,7,8) 120.1362 -DE/DX = 0.0 ! ! A16 A(4,7,9) 120.7213 -DE/DX = 0.0 ! ! A17 A(8,7,9) 118.3407 -DE/DX = 0.0 ! ! A18 A(1,9,7) 120.7209 -DE/DX = 0.0 ! ! A19 A(1,9,10) 120.1371 -DE/DX = 0.0 ! ! A20 A(7,9,10) 118.3401 -DE/DX = 0.0 ! ! A21 A(1,11,12) 89.6539 -DE/DX = 0.0 ! ! A22 A(1,11,13) 90.0455 -DE/DX = 0.0 ! ! A23 A(1,11,14) 109.8956 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.1997 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.8938 -DE/DX = 0.0 ! ! A26 A(13,11,14) 120.653 -DE/DX = 0.0 ! ! A27 A(3,12,11) 79.3433 -DE/DX = 0.0 ! ! A28 A(4,14,11) 109.8841 -DE/DX = 0.0 ! ! A29 A(4,14,15) 90.0484 -DE/DX = 0.0 ! ! A30 A(4,14,16) 89.6177 -DE/DX = 0.0 ! ! A31 A(11,14,15) 120.6548 -DE/DX = 0.0 ! ! A32 A(11,14,16) 120.9035 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.2067 -DE/DX = 0.0 ! ! A34 A(6,16,14) 79.3843 -DE/DX = 0.0 ! ! D1 D(2,1,3,12) -79.3989 -DE/DX = 0.0 ! ! D2 D(9,1,3,12) 122.7099 -DE/DX = 0.0 ! ! D3 D(11,1,3,12) 22.665 -DE/DX = 0.0 ! ! D4 D(2,1,9,7) 170.2998 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) 0.7246 -DE/DX = 0.0 ! ! D6 D(3,1,9,7) -33.4598 -DE/DX = 0.0 ! ! D7 D(3,1,9,10) 156.9651 -DE/DX = 0.0 ! ! D8 D(11,1,9,7) 59.607 -DE/DX = 0.0 ! ! D9 D(11,1,9,10) -109.9681 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) 60.124 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) -54.0759 -DE/DX = 0.0 ! ! D12 D(2,1,11,14) -176.929 -DE/DX = 0.0 ! ! D13 D(3,1,11,12) -53.2034 -DE/DX = 0.0 ! ! D14 D(3,1,11,13) -167.4033 -DE/DX = 0.0 ! ! D15 D(3,1,11,14) 69.7436 -DE/DX = 0.0 ! ! D16 D(9,1,11,12) -175.0179 -DE/DX = 0.0 ! ! D17 D(9,1,11,13) 70.7822 -DE/DX = 0.0 ! ! D18 D(9,1,11,14) -52.0709 -DE/DX = 0.0 ! ! D19 D(1,3,12,11) -49.9105 -DE/DX = 0.0 ! ! D20 D(5,4,6,16) 79.3481 -DE/DX = 0.0 ! ! D21 D(7,4,6,16) -122.7207 -DE/DX = 0.0 ! ! D22 D(14,4,6,16) -22.6627 -DE/DX = 0.0 ! ! D23 D(5,4,7,8) -0.6834 -DE/DX = 0.0 ! ! D24 D(5,4,7,9) -170.2595 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) -156.9678 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) 33.4561 -DE/DX = 0.0 ! ! D27 D(14,4,7,8) 109.9406 -DE/DX = 0.0 ! ! D28 D(14,4,7,9) -59.6356 -DE/DX = 0.0 ! ! D29 D(5,4,14,11) 176.8996 -DE/DX = 0.0 ! ! D30 D(5,4,14,15) 54.046 -DE/DX = 0.0 ! ! D31 D(5,4,14,16) -60.1609 -DE/DX = 0.0 ! ! D32 D(6,4,14,11) -69.7551 -DE/DX = 0.0 ! ! D33 D(6,4,14,15) 167.3913 -DE/DX = 0.0 ! ! D34 D(6,4,14,16) 53.1843 -DE/DX = 0.0 ! ! D35 D(7,4,14,11) 52.0538 -DE/DX = 0.0 ! ! D36 D(7,4,14,15) -70.7998 -DE/DX = 0.0 ! ! D37 D(7,4,14,16) 174.9933 -DE/DX = 0.0 ! ! D38 D(4,6,16,14) 49.8996 -DE/DX = 0.0 ! ! D39 D(4,7,9,1) 0.0225 -DE/DX = 0.0 ! ! D40 D(4,7,9,10) 169.7811 -DE/DX = 0.0 ! ! D41 D(8,7,9,1) -169.7369 -DE/DX = 0.0 ! ! D42 D(8,7,9,10) 0.0217 -DE/DX = 0.0 ! ! D43 D(1,11,12,3) 22.8455 -DE/DX = 0.0 ! ! D44 D(13,11,12,3) 112.7399 -DE/DX = 0.0 ! ! D45 D(14,11,12,3) -90.2938 -DE/DX = 0.0 ! ! D46 D(1,11,14,4) 0.0135 -DE/DX = 0.0 ! ! D47 D(1,11,14,15) 102.453 -DE/DX = 0.0 ! ! D48 D(1,11,14,16) -102.0047 -DE/DX = 0.0 ! ! D49 D(12,11,14,4) 102.0807 -DE/DX = 0.0 ! ! D50 D(12,11,14,15) -155.4797 -DE/DX = 0.0 ! ! D51 D(12,11,14,16) 0.0626 -DE/DX = 0.0 ! ! D52 D(13,11,14,4) -102.4294 -DE/DX = 0.0 ! ! D53 D(13,11,14,15) 0.0101 -DE/DX = 0.0 ! ! D54 D(13,11,14,16) 155.5524 -DE/DX = 0.0 ! ! D55 D(4,14,16,6) -22.8409 -DE/DX = 0.0 ! ! D56 D(11,14,16,6) 90.2636 -DE/DX = 0.0 ! ! D57 D(15,14,16,6) -112.722 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018826 1.944233 0.015926 2 1 0 -1.276190 0.900759 0.140505 3 1 0 -0.606814 2.171997 -0.962186 4 6 0 -0.057866 4.595932 -0.028381 5 1 0 0.414935 5.564760 0.063097 6 1 0 0.101672 4.128524 -0.995057 7 6 0 -1.116550 4.243345 0.783168 8 1 0 -1.482655 4.938881 1.537884 9 6 0 -1.597412 2.916928 0.805169 10 1 0 -2.316347 2.640060 1.575798 11 6 0 0.961380 2.004486 0.756229 12 1 0 1.259782 1.292069 -0.002655 13 1 0 0.629452 1.552868 1.683307 14 6 0 1.432248 3.303337 0.734344 15 1 0 1.476925 3.890064 1.643927 16 1 0 2.108761 3.636585 -0.042617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081940 0.000000 3 H 1.085511 1.811087 0.000000 4 C 2.820800 3.894501 2.654957 0.000000 5 H 3.894369 4.961733 3.688634 1.081914 0.000000 6 H 2.654945 3.688695 2.081113 1.085534 1.811242 7 C 2.425722 3.407548 2.756189 1.379761 2.147111 8 H 3.391078 4.278051 3.830548 2.144953 2.483459 9 C 1.379783 2.147067 2.158645 2.425709 3.407526 10 H 2.144979 2.483377 3.095634 3.391100 4.278088 11 C 2.114922 2.569834 2.332433 2.893108 3.668050 12 H 2.370173 2.569976 2.275775 3.557017 4.355913 13 H 2.377004 2.537116 2.985015 3.558444 4.332018 14 C 2.893277 3.668877 2.883734 2.114946 2.568956 15 H 3.558850 4.333112 3.753072 2.377067 2.536031 16 H 3.556583 4.356165 3.219468 2.369562 2.568673 6 7 8 9 10 6 H 0.000000 7 C 2.158549 0.000000 8 H 3.095572 1.089679 0.000000 9 C 2.756024 1.411062 2.153680 0.000000 10 H 3.830357 2.153670 2.445620 1.089675 0.000000 11 C 2.884032 3.054671 3.898073 2.717051 3.437898 12 H 3.220490 3.869691 4.815959 3.384716 4.134888 13 H 3.753158 3.331283 3.993398 2.755125 3.141859 14 C 2.332852 2.717053 3.437636 3.055024 3.898711 15 H 2.985368 2.755327 3.141715 3.331975 3.994504 16 H 2.275424 3.384186 4.134275 3.869415 4.816006 11 12 13 14 15 11 C 0.000000 12 H 1.082814 0.000000 13 H 1.083332 1.818737 0.000000 14 C 1.381742 2.148979 2.146894 0.000000 15 H 2.146905 3.083498 2.486412 1.083322 0.000000 16 H 2.149043 2.493816 3.083675 1.082771 1.818763 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381138 -1.410057 0.509642 2 1 0 0.269376 -2.480720 0.401092 3 1 0 0.064623 -1.040571 1.480020 4 6 0 0.378280 1.410742 0.509721 5 1 0 0.263486 2.481010 0.400696 6 1 0 0.063028 1.040541 1.480263 7 6 0 1.259444 0.706798 -0.285109 8 1 0 1.845095 1.224678 -1.044196 9 6 0 1.261039 -0.704263 -0.284983 10 1 0 1.848147 -1.220940 -1.043759 11 6 0 -1.455811 -0.692289 -0.254116 12 1 0 -1.983555 -1.248978 0.510130 13 1 0 -1.291024 -1.244281 -1.171590 14 6 0 -1.457374 0.689451 -0.253897 15 1 0 -1.294003 1.242130 -1.171199 16 1 0 -1.985467 1.244837 0.510993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988624 3.8658538 2.4553267 ********************************************************************** 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 -- -1.05764 -0.95268 -0.92622 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65651 -0.61925 -0.58825 -0.53049 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46225 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32534 Alpha virt. eigenvalues -- 0.01730 0.03067 0.09825 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20971 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22903 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05764 -0.95268 -0.92622 -0.80597 -0.75184 1 1 C 1S 0.34929 -0.08946 -0.47058 0.36875 0.04119 2 1PX 0.04140 -0.11777 -0.05606 -0.05833 0.16472 3 1PY 0.09850 -0.03991 0.01104 -0.08503 0.02320 4 1PZ -0.05783 0.03548 0.05752 0.12100 -0.05070 5 2 H 1S 0.12141 -0.01642 -0.22679 0.21656 -0.00731 6 3 H 1S 0.16150 -0.00777 -0.17528 0.23630 -0.03410 7 4 C 1S 0.34938 -0.08914 0.47060 0.36868 -0.04142 8 1PX 0.04158 -0.11783 0.05605 -0.05860 -0.16474 9 1PY -0.09841 0.03970 0.01116 0.08490 0.02291 10 1PZ -0.05787 0.03545 -0.05758 0.12099 0.05065 11 5 H 1S 0.12147 -0.01621 0.22680 0.21652 0.00732 12 6 H 1S 0.16152 -0.00768 0.17525 0.23628 0.03391 13 7 C 1S 0.42085 -0.30388 0.28791 -0.26964 -0.18305 14 1PX -0.08908 -0.01597 -0.08330 -0.15012 -0.01584 15 1PY -0.06860 0.06947 0.20459 0.20381 -0.12116 16 1PZ 0.05900 -0.01160 0.06470 0.17735 -0.00877 17 8 H 1S 0.13876 -0.12357 0.13522 -0.18306 -0.11899 18 9 C 1S 0.42081 -0.30407 -0.28780 -0.26955 0.18319 19 1PX -0.08923 -0.01575 0.08289 -0.14970 0.01625 20 1PY 0.06844 -0.06937 0.20478 -0.20418 -0.12104 21 1PZ 0.05896 -0.01162 -0.06469 0.17737 0.00864 22 10 H 1S 0.13874 -0.12366 -0.13517 -0.18301 0.11915 23 11 C 1S 0.27699 0.50616 -0.11951 -0.12807 -0.40901 24 1PX 0.04584 -0.04503 -0.03288 0.05748 0.03665 25 1PY 0.06291 0.14402 0.08503 -0.08299 0.27849 26 1PZ 0.01254 -0.00509 -0.01089 0.06213 0.00328 27 12 H 1S 0.11315 0.21068 -0.07934 -0.01918 -0.28969 28 13 H 1S 0.11893 0.19659 -0.08214 -0.05942 -0.27198 29 14 C 1S 0.27702 0.50626 0.11909 -0.12786 0.40906 30 1PX 0.04599 -0.04465 0.03275 0.05727 -0.03723 31 1PY -0.06279 -0.14405 0.08523 0.08324 0.27844 32 1PZ 0.01253 -0.00511 0.01093 0.06215 -0.00315 33 15 H 1S 0.11894 0.19666 0.08199 -0.05929 0.27200 34 16 H 1S 0.11320 0.21073 0.07920 -0.01899 0.28974 6 7 8 9 10 O O O O O Eigenvalues -- -0.65651 -0.61925 -0.58825 -0.53049 -0.51235 1 1 C 1S 0.23977 0.06003 -0.00918 -0.00422 0.02865 2 1PX -0.14983 0.01604 -0.08291 -0.24108 -0.00982 3 1PY -0.11940 -0.34615 -0.09882 -0.04843 -0.04963 4 1PZ 0.25300 -0.15528 0.15887 0.30674 0.14762 5 2 H 1S 0.18743 0.26305 0.05772 0.03522 0.03433 6 3 H 1S 0.24395 -0.14802 0.10469 0.23689 0.10495 7 4 C 1S -0.23980 0.06008 -0.00917 -0.00424 0.02885 8 1PX 0.15004 0.01514 -0.08306 -0.24107 -0.00968 9 1PY -0.11901 0.34628 0.09860 0.04807 0.04843 10 1PZ -0.25307 -0.15536 0.15886 0.30679 0.14788 11 5 H 1S -0.18738 0.26316 0.05768 0.03534 0.03346 12 6 H 1S -0.24399 -0.14804 0.10467 0.23682 0.10543 13 7 C 1S 0.28063 0.00133 0.02506 -0.01992 -0.01971 14 1PX 0.07027 0.13001 0.20767 0.18678 0.13991 15 1PY 0.16674 0.29737 -0.03777 -0.28594 0.05533 16 1PZ -0.11745 -0.23172 -0.13216 -0.16025 -0.07052 17 8 H 1S 0.25964 0.24396 0.13824 0.04727 0.10195 18 9 C 1S -0.28061 0.00138 0.02502 -0.01991 -0.01983 19 1PX -0.07065 0.13073 0.20763 0.18613 0.14047 20 1PY 0.16655 -0.29713 0.03823 0.28634 -0.05506 21 1PZ 0.11729 -0.23163 -0.13215 -0.16021 -0.07101 22 10 H 1S -0.25956 0.24398 0.13824 0.04724 0.10234 23 11 C 1S -0.14374 0.01045 -0.00302 -0.02072 0.02206 24 1PX 0.03173 -0.00556 -0.20042 0.11028 0.11520 25 1PY 0.09368 -0.09566 -0.04487 -0.19055 0.56159 26 1PZ 0.04970 -0.13624 0.42608 -0.22186 -0.02972 27 12 H 1S -0.07769 -0.02107 0.28216 -0.07459 -0.25526 28 13 H 1S -0.12468 0.11912 -0.24211 0.19864 -0.17012 29 14 C 1S 0.14377 0.01031 -0.00308 -0.02074 0.02212 30 1PX -0.03191 -0.00571 -0.20040 0.10978 0.11638 31 1PY 0.09359 0.09560 0.04425 0.19086 -0.56132 32 1PZ -0.04967 -0.13623 0.42620 -0.22183 -0.02990 33 15 H 1S 0.12469 0.11906 -0.24218 0.19864 -0.17014 34 16 H 1S 0.07764 -0.02122 0.28215 -0.07457 -0.25519 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46225 -0.46105 -0.44023 -0.42925 1 1 C 1S 0.05077 -0.00780 0.05258 0.00576 0.01057 2 1PX 0.08645 0.31107 0.11869 0.07489 0.10589 3 1PY 0.48481 0.04731 -0.01032 -0.32990 -0.05652 4 1PZ 0.11756 0.23090 -0.29112 -0.03776 -0.23668 5 2 H 1S -0.34729 -0.08593 0.05230 0.26982 0.06240 6 3 H 1S 0.18672 0.09434 -0.19895 -0.15882 -0.18429 7 4 C 1S -0.05070 -0.00626 -0.05280 0.00569 -0.01050 8 1PX -0.08817 0.31448 -0.10891 0.07356 -0.10645 9 1PY 0.48466 -0.04539 -0.01233 0.32993 -0.05739 10 1PZ -0.11768 0.22188 0.29827 -0.03707 0.23647 11 5 H 1S 0.34743 -0.08381 -0.05525 0.26963 -0.06283 12 6 H 1S -0.18664 0.08814 0.20197 -0.15821 0.18459 13 7 C 1S -0.06372 0.02200 0.06589 0.04700 0.02023 14 1PX 0.14267 0.28094 0.25555 0.04294 0.14668 15 1PY 0.00412 0.18450 0.02880 -0.38707 -0.00501 16 1PZ -0.20160 0.27912 -0.20256 0.19802 -0.13820 17 8 H 1S 0.12699 0.05042 0.27363 -0.22214 0.16212 18 9 C 1S 0.06366 0.02412 -0.06525 0.04686 -0.02038 19 1PX -0.14294 0.28852 -0.24687 0.04139 -0.14754 20 1PY 0.00396 -0.18458 0.02201 0.38722 -0.00577 21 1PZ 0.20097 0.27344 0.21074 0.19861 0.13702 22 10 H 1S -0.12685 0.05836 -0.27162 -0.22289 -0.16174 23 11 C 1S 0.02229 0.00998 0.00125 0.00358 0.00032 24 1PX 0.00014 -0.30492 0.11471 -0.16858 -0.15855 25 1PY -0.00275 -0.03434 -0.00222 0.10838 -0.00126 26 1PZ 0.04570 -0.18528 -0.27259 -0.04914 0.37586 27 12 H 1S 0.03461 0.02835 -0.20499 -0.00861 0.28245 28 13 H 1S -0.02490 0.08833 0.20117 -0.03144 -0.27948 29 14 C 1S -0.02231 0.01008 -0.00092 0.00356 -0.00039 30 1PX 0.00065 -0.30110 -0.12376 -0.16809 0.15902 31 1PY -0.00425 0.03385 -0.00146 -0.10875 -0.00067 32 1PZ -0.04529 -0.19429 0.26679 -0.04955 -0.37555 33 15 H 1S 0.02417 0.09510 -0.19828 -0.03114 0.27935 34 16 H 1S -0.03527 0.02139 0.20575 -0.00904 -0.28246 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32534 0.01730 0.03067 0.09825 1 1 C 1S -0.05752 -0.04455 -0.08133 -0.01825 -0.04930 2 1PX 0.46809 0.03604 0.47990 -0.03002 0.34808 3 1PY -0.15915 -0.03853 -0.14387 -0.00655 -0.09759 4 1PZ 0.26476 -0.04222 0.28386 -0.02145 0.18006 5 2 H 1S 0.04125 0.00887 0.00719 -0.00181 -0.02115 6 3 H 1S -0.00642 -0.09715 0.01206 -0.07276 0.01731 7 4 C 1S 0.05752 -0.04442 -0.08123 0.01814 0.04923 8 1PX -0.46791 0.03459 0.47972 0.03049 -0.34782 9 1PY -0.16057 0.03811 0.14519 -0.00628 -0.09857 10 1PZ -0.26435 -0.04281 0.28362 0.02172 -0.17990 11 5 H 1S -0.04130 0.00869 0.00707 0.00187 0.02128 12 6 H 1S 0.00676 -0.09701 0.01199 0.07273 -0.01733 13 7 C 1S 0.00047 0.00636 -0.00426 -0.01673 0.05360 14 1PX -0.20712 0.34142 -0.22879 -0.34363 0.30379 15 1PY -0.03547 0.02211 -0.04756 -0.00969 0.00327 16 1PZ -0.25459 0.29615 -0.20895 -0.29248 0.29856 17 8 H 1S 0.05376 -0.00655 -0.03356 0.01096 -0.00101 18 9 C 1S -0.00050 0.00634 -0.00423 0.01674 -0.05363 19 1PX 0.20617 0.34185 -0.22913 0.34334 -0.30369 20 1PY -0.03501 -0.02138 0.04704 -0.00881 0.00252 21 1PZ 0.25379 0.29704 -0.20929 0.29242 -0.29871 22 10 H 1S -0.05364 -0.00681 -0.03351 -0.01094 0.00097 23 11 C 1S 0.02544 0.07523 0.04533 0.07020 0.05852 24 1PX -0.21830 0.47701 0.21374 0.48729 0.34836 25 1PY -0.02280 -0.09960 -0.04189 -0.06987 -0.05597 26 1PZ -0.10947 0.18608 0.09081 0.19744 0.14668 27 12 H 1S 0.05206 0.01023 0.04851 -0.04313 0.00068 28 13 H 1S 0.07573 0.02353 0.04276 -0.03124 -0.00189 29 14 C 1S -0.02571 0.07502 0.04533 -0.07004 -0.05843 30 1PX 0.21714 0.47763 0.21418 -0.48707 -0.34831 31 1PY -0.02261 0.10047 0.04241 -0.07072 -0.05659 32 1PZ 0.10884 0.18600 0.09092 -0.19712 -0.14649 33 15 H 1S -0.07578 0.02352 0.04276 0.03134 0.00197 34 16 H 1S -0.05203 0.00994 0.04847 0.04301 -0.00083 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20971 0.21010 0.21629 1 1 C 1S 0.03959 -0.14414 -0.02925 -0.01835 0.14538 2 1PX 0.12961 -0.22015 -0.00106 -0.00903 0.10882 3 1PY 0.22620 -0.08962 0.00195 -0.03983 0.40432 4 1PZ -0.02699 0.31166 -0.00564 -0.01820 0.07964 5 2 H 1S 0.24698 0.04558 0.02660 -0.02829 0.29834 6 3 H 1S -0.07529 -0.20563 0.01968 0.03832 -0.28591 7 4 C 1S -0.03955 -0.14412 0.02917 -0.01867 0.14500 8 1PX -0.13022 -0.22029 0.00105 -0.00923 0.10962 9 1PY 0.22580 0.08913 0.00193 0.03981 -0.40384 10 1PZ 0.02700 0.31186 0.00551 -0.01825 0.08007 11 5 H 1S -0.24692 0.04561 -0.02654 -0.02804 0.29847 12 6 H 1S 0.07519 -0.20579 -0.01954 0.03851 -0.28597 13 7 C 1S -0.14340 0.07216 0.00627 0.02405 -0.24164 14 1PX -0.05774 -0.29676 -0.00659 -0.00114 0.07221 15 1PY 0.56913 0.06194 -0.03702 0.01725 -0.15075 16 1PZ 0.04730 0.29532 -0.00633 0.00457 -0.06954 17 8 H 1S -0.11078 0.31085 0.01449 -0.02079 0.16609 18 9 C 1S 0.14336 0.07209 -0.00626 0.02390 -0.24240 19 1PX 0.05647 -0.29673 0.00673 -0.00111 0.07220 20 1PY 0.56928 -0.06260 -0.03704 -0.01706 0.15070 21 1PZ -0.04736 0.29511 0.00632 0.00448 -0.06968 22 10 H 1S 0.11085 0.31080 -0.01455 -0.02062 0.16635 23 11 C 1S 0.01089 0.00312 0.20505 -0.02557 0.01618 24 1PX 0.00018 0.01142 0.06804 0.17234 0.00042 25 1PY 0.02360 -0.00184 0.62763 0.01952 -0.01637 26 1PZ 0.00045 -0.00452 0.02483 -0.39928 -0.04756 27 12 H 1S 0.00909 0.00536 0.16685 0.41194 0.02773 28 13 H 1S 0.00325 -0.00748 0.16548 -0.36631 -0.06326 29 14 C 1S -0.01088 0.00308 -0.20522 -0.02428 0.01621 30 1PX -0.00024 0.01141 -0.06830 0.17240 0.00046 31 1PY 0.02361 0.00190 0.62734 -0.02304 0.01604 32 1PZ -0.00049 -0.00453 -0.02716 -0.39922 -0.04743 33 15 H 1S -0.00330 -0.00747 -0.16782 -0.36519 -0.06303 34 16 H 1S -0.00906 0.00536 -0.16419 0.41294 0.02784 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22903 0.23496 0.23825 1 1 C 1S 0.21344 0.16613 0.39969 0.00848 -0.18685 2 1PX 0.23206 -0.01967 -0.04564 0.01076 0.05022 3 1PY 0.03882 0.11585 -0.14232 -0.01501 0.36992 4 1PZ -0.34128 0.15109 0.14507 0.01133 0.00770 5 2 H 1S -0.14879 0.00191 -0.38404 0.00002 0.43445 6 3 H 1S 0.20140 -0.31367 -0.32165 0.00273 0.02482 7 4 C 1S -0.21348 -0.16725 0.39974 -0.00797 0.18629 8 1PX -0.23206 0.01936 -0.04598 -0.01089 -0.05124 9 1PY 0.03890 0.11580 0.14282 -0.01493 0.36965 10 1PZ 0.34128 -0.15151 0.14463 -0.01096 -0.00789 11 5 H 1S 0.14827 -0.00113 -0.38460 -0.00046 -0.43397 12 6 H 1S -0.20109 0.31464 -0.32107 -0.00333 -0.02444 13 7 C 1S 0.35255 0.34027 -0.00591 -0.07333 0.15155 14 1PX -0.24859 0.13172 0.05852 -0.04255 -0.07837 15 1PY 0.03103 -0.05522 -0.03347 -0.00499 -0.28445 16 1PZ 0.17392 -0.15559 -0.08074 0.07033 0.10169 17 8 H 1S -0.04855 -0.39974 -0.05211 0.11399 0.11017 18 9 C 1S -0.35223 -0.34012 -0.00699 0.07358 -0.15128 19 1PX 0.24856 -0.13189 0.05796 0.04273 0.07901 20 1PY 0.03137 -0.05566 0.03315 -0.00506 -0.28453 21 1PZ -0.17388 0.15587 -0.08014 -0.07056 -0.10157 22 10 H 1S 0.04822 0.39986 -0.05090 -0.11442 -0.11042 23 11 C 1S 0.00700 0.08877 0.09897 0.47094 -0.02721 24 1PX -0.01918 -0.03846 -0.02238 -0.13214 -0.00486 25 1PY 0.00761 0.02384 -0.06791 0.03088 -0.04036 26 1PZ -0.00269 0.01451 -0.01949 0.06212 0.02903 27 12 H 1S -0.00310 -0.07147 -0.07810 -0.40779 -0.02288 28 13 H 1S -0.00425 -0.03578 -0.10327 -0.25323 0.01904 29 14 C 1S -0.00707 -0.08898 0.09946 -0.47071 0.02731 30 1PX 0.01914 0.03838 -0.02262 0.13187 0.00491 31 1PY 0.00758 0.02378 0.06793 0.03132 -0.04024 32 1PZ 0.00286 -0.01435 -0.01953 -0.06229 -0.02906 33 15 H 1S 0.00449 0.03611 -0.10368 0.25295 -0.01914 34 16 H 1S 0.00301 0.07151 -0.07846 0.40762 0.02277 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S 0.09236 0.00424 0.10143 -0.31183 2 1PX 0.12700 0.00324 -0.04644 0.02377 3 1PY -0.14292 0.02466 0.01071 -0.08949 4 1PZ -0.22868 0.01213 0.05684 -0.17378 5 2 H 1S -0.19902 0.02248 -0.06198 0.10437 6 3 H 1S 0.17204 -0.01979 -0.12798 0.38460 7 4 C 1S 0.09237 0.00155 0.10178 0.31160 8 1PX 0.12646 -0.00598 -0.04614 -0.02341 9 1PY 0.14342 0.02410 -0.01205 -0.08957 10 1PZ -0.22885 -0.00888 0.05741 0.17354 11 5 H 1S -0.19927 -0.02608 -0.06093 -0.10420 12 6 H 1S 0.17213 0.01252 -0.12900 -0.38427 13 7 C 1S -0.29817 0.01309 0.01745 0.06274 14 1PX -0.06786 -0.00931 0.03887 0.19784 15 1PY -0.24360 -0.02328 0.01577 0.05214 16 1PZ 0.12830 0.01334 -0.02917 -0.26117 17 8 H 1S 0.39644 0.00964 -0.05192 -0.28358 18 9 C 1S -0.29817 -0.01202 0.01809 -0.06287 19 1PX -0.06829 0.01155 0.03821 -0.19807 20 1PY 0.24326 -0.02415 -0.01448 0.05183 21 1PZ 0.12797 -0.01497 -0.02823 0.26119 22 10 H 1S 0.39613 -0.01263 -0.05117 0.28376 23 11 C 1S -0.04519 0.09726 -0.36200 0.06485 24 1PX 0.00375 0.16571 0.04736 0.01047 25 1PY 0.03344 0.01316 0.27267 -0.01625 26 1PZ 0.00754 -0.44952 0.06036 0.00079 27 12 H 1S 0.04094 0.28038 0.32350 -0.05579 28 13 H 1S 0.04584 -0.41549 0.38607 -0.05702 29 14 C 1S -0.04555 -0.11752 -0.35605 -0.06475 30 1PX 0.00389 -0.16263 0.05709 -0.01045 31 1PY -0.03342 -0.00274 -0.27292 -0.01618 32 1PZ 0.00747 0.45233 0.03466 -0.00087 33 15 H 1S 0.04604 0.43667 0.36208 0.05687 34 16 H 1S 0.04125 -0.26176 0.33894 0.05573 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03118 0.98523 3 1PY -0.03051 -0.00307 1.08812 4 1PZ 0.03540 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0.86534 12 6 H 1S -0.00635 0.85079 13 7 C 1S -0.01343 0.00167 1.10055 14 1PX 0.01604 0.02993 0.05273 1.00952 15 1PY -0.00250 -0.00604 0.02903 0.02693 0.99314 16 1PZ -0.00266 0.00067 -0.03463 -0.00521 -0.02306 17 8 H 1S -0.01992 0.07759 0.56719 0.42511 0.38048 18 9 C 1S 0.04892 -0.01652 0.28492 0.01709 -0.48755 19 1PX 0.00300 -0.03877 0.01597 0.36961 -0.01239 20 1PY 0.06705 -0.01713 0.48761 0.01476 -0.64802 21 1PZ 0.00971 -0.03438 0.03082 0.24241 -0.01618 22 10 H 1S -0.01275 0.00758 -0.01954 -0.00766 0.01994 23 11 C 1S 0.00902 -0.00851 -0.00625 0.03934 0.00583 24 1PX -0.00545 -0.05382 -0.01329 0.21604 0.02341 25 1PY 0.01365 0.00729 0.00011 -0.02910 -0.00579 26 1PZ -0.00214 -0.01928 -0.00548 0.08639 0.01118 27 12 H 1S -0.00197 0.00585 0.00204 -0.00866 -0.00213 28 13 H 1S -0.00232 0.00253 0.00161 -0.00248 0.00098 29 14 C 1S -0.00497 0.00532 -0.00182 0.02102 0.00431 30 1PX -0.00255 0.02226 -0.00220 -0.00770 0.00047 31 1PY 0.00106 -0.00132 -0.00069 0.02389 0.00601 32 1PZ -0.00023 0.01237 0.00571 0.00269 0.00784 33 15 H 1S 0.00620 0.00103 0.00072 0.02826 0.00432 34 16 H 1S 0.00681 0.00610 0.00801 0.03156 0.00798 16 17 18 19 20 16 1PZ 1.05070 17 8 H 1S -0.56416 0.86250 18 9 C 1S 0.03092 -0.01954 1.10056 19 1PX 0.24224 -0.00762 0.05281 1.00959 20 1PY 0.01691 -0.01995 -0.02893 -0.02692 0.99302 21 1PZ 0.31144 -0.01000 -0.03459 -0.00528 0.02303 22 10 H 1S -0.00999 -0.01511 0.56719 0.42616 -0.37962 23 11 C 1S 0.02949 0.00346 -0.00182 0.02103 -0.00425 24 1PX 0.17245 0.00329 -0.00221 -0.00765 -0.00049 25 1PY -0.02446 -0.00006 0.00069 -0.02390 0.00595 26 1PZ 0.06749 0.00160 0.00570 0.00269 -0.00782 27 12 H 1S -0.00720 0.00247 0.00801 0.03158 -0.00790 28 13 H 1S -0.00104 0.00308 0.00072 0.02824 -0.00425 29 14 C 1S 0.02367 0.00421 -0.00624 0.03928 -0.00573 30 1PX -0.01322 0.02530 -0.01331 0.21606 -0.02290 31 1PY 0.02095 0.00145 -0.00014 0.02953 -0.00576 32 1PZ 0.00322 0.00861 -0.00548 0.08630 -0.01097 33 15 H 1S 0.02081 0.00670 0.00161 -0.00246 -0.00099 34 16 H 1S 0.03349 0.00015 0.00203 -0.00863 0.00211 21 22 23 24 25 21 1PZ 1.05069 22 10 H 1S -0.56395 0.86250 23 11 C 1S 0.02368 0.00421 1.11901 24 1PX -0.01316 0.02526 -0.01099 1.02277 25 1PY -0.02097 -0.00140 -0.05840 0.00966 1.02276 26 1PZ 0.00320 0.00861 -0.00606 -0.03903 0.00809 27 12 H 1S 0.03352 0.00014 0.55473 -0.38383 -0.39908 28 13 H 1S 0.02080 0.00670 0.55444 0.14515 -0.39627 29 14 C 1S 0.02946 0.00346 0.30559 0.07338 0.49441 30 1PX 0.17253 0.00330 0.07461 0.66167 -0.05043 31 1PY 0.02480 0.00007 -0.49424 0.05312 -0.64641 32 1PZ 0.06745 0.00160 0.03024 0.22491 -0.02004 33 15 H 1S -0.00103 0.00308 -0.00745 -0.01683 -0.01205 34 16 H 1S -0.00717 0.00246 -0.00971 -0.01897 -0.01502 26 27 28 29 30 26 1PZ 1.11574 27 12 H 1S 0.59487 0.86256 28 13 H 1S -0.69510 -0.01058 0.85614 29 14 C 1S 0.03037 -0.00971 -0.00745 1.11901 30 1PX 0.22513 -0.01909 -0.01686 -0.01120 1.02290 31 1PY 0.02025 0.01498 0.01201 0.05836 -0.00960 32 1PZ 0.19377 -0.01898 0.00265 -0.00607 -0.03902 33 15 H 1S 0.00264 0.07692 -0.02617 0.55446 0.14417 34 16 H 1S -0.01897 -0.02605 0.07693 0.55474 -0.38429 31 32 33 34 31 1PY 1.02276 32 1PZ -0.00820 1.11571 33 15 H 1S 0.39684 -0.69495 0.85613 34 16 H 1S 0.39807 0.59524 -0.01059 0.86256 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98523 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07116 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86535 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 0.85079 7 4 C 1S 0.00000 1.12398 8 1PX 0.00000 0.00000 0.98517 9 1PY 0.00000 0.00000 0.00000 1.08812 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.07115 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 0.86534 12 6 H 1S 0.00000 0.85079 13 7 C 1S 0.00000 0.00000 1.10055 14 1PX 0.00000 0.00000 0.00000 1.00952 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99314 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 H 1S 0.00000 0.86250 18 9 C 1S 0.00000 0.00000 1.10056 19 1PX 0.00000 0.00000 0.00000 1.00959 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99302 21 1PZ 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 1PZ 1.05069 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02277 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02276 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 1.11574 27 12 H 1S 0.00000 0.86256 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02290 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 1.02276 32 1PZ 0.00000 1.11571 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86256 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98523 3 1PY 1.08812 4 1PZ 1.07116 5 2 H 1S 0.86535 6 3 H 1S 0.85079 7 4 C 1S 1.12398 8 1PX 0.98517 9 1PY 1.08812 10 1PZ 1.07115 11 5 H 1S 0.86534 12 6 H 1S 0.85079 13 7 C 1S 1.10055 14 1PX 1.00952 15 1PY 0.99314 16 1PZ 1.05070 17 8 H 1S 0.86250 18 9 C 1S 1.10056 19 1PX 1.00959 20 1PY 0.99302 21 1PZ 1.05069 22 10 H 1S 0.86250 23 11 C 1S 1.11901 24 1PX 1.02277 25 1PY 1.02276 26 1PZ 1.11574 27 12 H 1S 0.86256 28 13 H 1S 0.85614 29 14 C 1S 1.11901 30 1PX 1.02290 31 1PY 1.02276 32 1PZ 1.11571 33 15 H 1S 0.85613 34 16 H 1S 0.86256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268478 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865349 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850787 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268423 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865341 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850790 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 4.153919 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862497 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153858 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862504 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280290 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862564 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 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.856137 0.000000 0.000000 0.000000 14 C 0.000000 4.280378 0.000000 0.000000 15 H 0.000000 0.000000 0.856130 0.000000 16 H 0.000000 0.000000 0.000000 0.862555 Mulliken charges: 1 1 C -0.268478 2 H 0.134651 3 H 0.149213 4 C -0.268423 5 H 0.134659 6 H 0.149210 7 C -0.153919 8 H 0.137503 9 C -0.153858 10 H 0.137496 11 C -0.280290 12 H 0.137436 13 H 0.143863 14 C -0.280378 15 H 0.143870 16 H 0.137445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015385 4 C 0.015447 7 C -0.016416 9 C -0.016363 11 C 0.001010 14 C 0.000937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5311 Y= -0.0005 Z= 0.1476 Tot= 0.5513 N-N= 1.440439973859D+02 E-N=-2.461380593280D+02 KE=-2.102699703013D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057635 -1.075178 2 O -0.952676 -0.971441 3 O -0.926223 -0.941262 4 O -0.805971 -0.818327 5 O -0.751838 -0.777571 6 O -0.656508 -0.680210 7 O -0.619251 -0.613074 8 O -0.588254 -0.586497 9 O -0.530492 -0.499585 10 O -0.512349 -0.489806 11 O -0.501748 -0.505156 12 O -0.462251 -0.453796 13 O -0.461046 -0.480577 14 O -0.440230 -0.447719 15 O -0.429251 -0.457714 16 O -0.327539 -0.360849 17 O -0.325344 -0.354736 18 V 0.017301 -0.260084 19 V 0.030672 -0.254564 20 V 0.098254 -0.218329 21 V 0.184949 -0.168044 22 V 0.193658 -0.188130 23 V 0.209706 -0.151704 24 V 0.210102 -0.237064 25 V 0.216290 -0.211603 26 V 0.218229 -0.178902 27 V 0.224917 -0.243674 28 V 0.229026 -0.244548 29 V 0.234963 -0.245856 30 V 0.238252 -0.189002 31 V 0.239730 -0.207073 32 V 0.244458 -0.201760 33 V 0.244622 -0.228574 34 V 0.249277 -0.209657 Total kinetic energy from orbitals=-2.102699703013D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C6H10|HYT215|31-Oct-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-1.0188257322,1. 9442329525,0.0159264052|H,-1.2761899715,0.9007594264,0.140505195|H,-0. 6068137827,2.1719969174,-0.9621863595|C,-0.0578664357,4.5959319936,-0. 028381369|H,0.4149353077,5.5647600808,0.0630972706|H,0.1016722502,4.12 8524092,-0.9950572715|C,-1.1165504155,4.2433453274,0.7831679718|H,-1.4 826547494,4.9388810439,1.5378844386|C,-1.597412351,2.9169275145,0.8051 685167|H,-2.3163470378,2.6400604258,1.575797561|C,0.9613804197,2.00448 56241,0.7562292515|H,1.2597824493,1.2920693272,-0.0026554167|H,0.62945 23257,1.5528678777,1.6833074619|C,1.4322484432,3.3033367609,0.73434420 24|H,1.47692478,3.8900639963,1.6439271928|H,2.10876142,3.6365851996,-0 .0426170507||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128603|RMSD=9.62 7e-009|RMSF=3.204e-005|Dipole=0.1957894,-0.0719238,-0.0594526|PG=C01 [ X(C6H10)]||@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 13:52:59 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0188257322,1.9442329525,0.0159264052 H,0,-1.2761899715,0.9007594264,0.140505195 H,0,-0.6068137827,2.1719969174,-0.9621863595 C,0,-0.0578664357,4.5959319936,-0.028381369 H,0,0.4149353077,5.5647600808,0.0630972706 H,0,0.1016722502,4.128524092,-0.9950572715 C,0,-1.1165504155,4.2433453274,0.7831679718 H,0,-1.4826547494,4.9388810439,1.5378844386 C,0,-1.597412351,2.9169275145,0.8051685167 H,0,-2.3163470378,2.6400604258,1.575797561 C,0,0.9613804197,2.0044856241,0.7562292515 H,0,1.2597824493,1.2920693272,-0.0026554167 H,0,0.6294523257,1.5528678777,1.6833074619 C,0,1.4322484432,3.3033367609,0.7343442024 H,0,1.47692478,3.8900639963,1.6439271928 H,0,2.10876142,3.6365851996,-0.0426170507 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0855 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1149 calculate D2E/DX2 analytically ! ! R5 R(3,12) 2.2758 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0819 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0855 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.1149 calculate D2E/DX2 analytically ! ! R10 R(6,16) 2.2754 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.4111 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3533 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.9499 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 102.1161 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 121.7797 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 87.3663 calculate D2E/DX2 analytically ! ! A6 A(9,1,11) 99.9224 calculate D2E/DX2 analytically ! ! A7 A(1,3,12) 81.3888 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 113.3684 calculate D2E/DX2 analytically ! ! A9 A(5,4,7) 120.9581 calculate D2E/DX2 analytically ! ! A10 A(5,4,14) 102.0578 calculate D2E/DX2 analytically ! ! A11 A(6,4,7) 121.7704 calculate D2E/DX2 analytically ! ! A12 A(6,4,14) 87.3889 calculate D2E/DX2 analytically ! ! A13 A(7,4,14) 99.9221 calculate D2E/DX2 analytically ! ! A14 A(4,6,16) 81.3719 calculate D2E/DX2 analytically ! ! A15 A(4,7,8) 120.1362 calculate D2E/DX2 analytically ! ! A16 A(4,7,9) 120.7213 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 118.3407 calculate D2E/DX2 analytically ! ! A18 A(1,9,7) 120.7209 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 120.1371 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 118.3401 calculate D2E/DX2 analytically ! ! A21 A(1,11,12) 89.6539 calculate D2E/DX2 analytically ! ! A22 A(1,11,13) 90.0455 calculate D2E/DX2 analytically ! ! A23 A(1,11,14) 109.8956 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.1997 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 120.8938 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 120.653 calculate D2E/DX2 analytically ! ! A27 A(3,12,11) 79.3433 calculate D2E/DX2 analytically ! ! A28 A(4,14,11) 109.8841 calculate D2E/DX2 analytically ! ! A29 A(4,14,15) 90.0484 calculate D2E/DX2 analytically ! ! A30 A(4,14,16) 89.6177 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 120.6548 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 120.9035 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.2067 calculate D2E/DX2 analytically ! ! A34 A(6,16,14) 79.3843 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,12) -79.3989 calculate D2E/DX2 analytically ! ! D2 D(9,1,3,12) 122.7099 calculate D2E/DX2 analytically ! ! D3 D(11,1,3,12) 22.665 calculate D2E/DX2 analytically ! ! D4 D(2,1,9,7) 170.2998 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,10) 0.7246 calculate D2E/DX2 analytically ! ! D6 D(3,1,9,7) -33.4598 calculate D2E/DX2 analytically ! ! D7 D(3,1,9,10) 156.9651 calculate D2E/DX2 analytically ! ! D8 D(11,1,9,7) 59.607 calculate D2E/DX2 analytically ! ! D9 D(11,1,9,10) -109.9681 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,12) 60.124 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,13) -54.0759 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,14) -176.929 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,12) -53.2034 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,13) -167.4033 calculate D2E/DX2 analytically ! ! D15 D(3,1,11,14) 69.7436 calculate D2E/DX2 analytically ! ! D16 D(9,1,11,12) -175.0179 calculate D2E/DX2 analytically ! ! D17 D(9,1,11,13) 70.7822 calculate D2E/DX2 analytically ! ! D18 D(9,1,11,14) -52.0709 calculate D2E/DX2 analytically ! ! D19 D(1,3,12,11) -49.9105 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,16) 79.3481 calculate D2E/DX2 analytically ! ! D21 D(7,4,6,16) -122.7207 calculate D2E/DX2 analytically ! ! D22 D(14,4,6,16) -22.6627 calculate D2E/DX2 analytically ! ! D23 D(5,4,7,8) -0.6834 calculate D2E/DX2 analytically ! ! D24 D(5,4,7,9) -170.2595 calculate D2E/DX2 analytically ! ! D25 D(6,4,7,8) -156.9678 calculate D2E/DX2 analytically ! ! D26 D(6,4,7,9) 33.4561 calculate D2E/DX2 analytically ! ! D27 D(14,4,7,8) 109.9406 calculate D2E/DX2 analytically ! ! D28 D(14,4,7,9) -59.6356 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,11) 176.8996 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,15) 54.046 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,16) -60.1609 calculate D2E/DX2 analytically ! ! D32 D(6,4,14,11) -69.7551 calculate D2E/DX2 analytically ! ! D33 D(6,4,14,15) 167.3913 calculate D2E/DX2 analytically ! ! D34 D(6,4,14,16) 53.1843 calculate D2E/DX2 analytically ! ! D35 D(7,4,14,11) 52.0538 calculate D2E/DX2 analytically ! ! D36 D(7,4,14,15) -70.7998 calculate D2E/DX2 analytically ! ! D37 D(7,4,14,16) 174.9933 calculate D2E/DX2 analytically ! ! D38 D(4,6,16,14) 49.8996 calculate D2E/DX2 analytically ! ! D39 D(4,7,9,1) 0.0225 calculate D2E/DX2 analytically ! ! D40 D(4,7,9,10) 169.7811 calculate D2E/DX2 analytically ! ! D41 D(8,7,9,1) -169.7369 calculate D2E/DX2 analytically ! ! D42 D(8,7,9,10) 0.0217 calculate D2E/DX2 analytically ! ! D43 D(1,11,12,3) 22.8455 calculate D2E/DX2 analytically ! ! D44 D(13,11,12,3) 112.7399 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,3) -90.2938 calculate D2E/DX2 analytically ! ! D46 D(1,11,14,4) 0.0135 calculate D2E/DX2 analytically ! ! D47 D(1,11,14,15) 102.453 calculate D2E/DX2 analytically ! ! D48 D(1,11,14,16) -102.0047 calculate D2E/DX2 analytically ! ! D49 D(12,11,14,4) 102.0807 calculate D2E/DX2 analytically ! ! D50 D(12,11,14,15) -155.4797 calculate D2E/DX2 analytically ! ! D51 D(12,11,14,16) 0.0626 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,4) -102.4294 calculate D2E/DX2 analytically ! ! D53 D(13,11,14,15) 0.0101 calculate D2E/DX2 analytically ! ! D54 D(13,11,14,16) 155.5524 calculate D2E/DX2 analytically ! ! D55 D(4,14,16,6) -22.8409 calculate D2E/DX2 analytically ! ! D56 D(11,14,16,6) 90.2636 calculate D2E/DX2 analytically ! ! D57 D(15,14,16,6) -112.722 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 -1.018826 1.944233 0.015926 2 1 0 -1.276190 0.900759 0.140505 3 1 0 -0.606814 2.171997 -0.962186 4 6 0 -0.057866 4.595932 -0.028381 5 1 0 0.414935 5.564760 0.063097 6 1 0 0.101672 4.128524 -0.995057 7 6 0 -1.116550 4.243345 0.783168 8 1 0 -1.482655 4.938881 1.537884 9 6 0 -1.597412 2.916928 0.805169 10 1 0 -2.316347 2.640060 1.575798 11 6 0 0.961380 2.004486 0.756229 12 1 0 1.259782 1.292069 -0.002655 13 1 0 0.629452 1.552868 1.683307 14 6 0 1.432248 3.303337 0.734344 15 1 0 1.476925 3.890064 1.643927 16 1 0 2.108761 3.636585 -0.042617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081940 0.000000 3 H 1.085511 1.811087 0.000000 4 C 2.820800 3.894501 2.654957 0.000000 5 H 3.894369 4.961733 3.688634 1.081914 0.000000 6 H 2.654945 3.688695 2.081113 1.085534 1.811242 7 C 2.425722 3.407548 2.756189 1.379761 2.147111 8 H 3.391078 4.278051 3.830548 2.144953 2.483459 9 C 1.379783 2.147067 2.158645 2.425709 3.407526 10 H 2.144979 2.483377 3.095634 3.391100 4.278088 11 C 2.114922 2.569834 2.332433 2.893108 3.668050 12 H 2.370173 2.569976 2.275775 3.557017 4.355913 13 H 2.377004 2.537116 2.985015 3.558444 4.332018 14 C 2.893277 3.668877 2.883734 2.114946 2.568956 15 H 3.558850 4.333112 3.753072 2.377067 2.536031 16 H 3.556583 4.356165 3.219468 2.369562 2.568673 6 7 8 9 10 6 H 0.000000 7 C 2.158549 0.000000 8 H 3.095572 1.089679 0.000000 9 C 2.756024 1.411062 2.153680 0.000000 10 H 3.830357 2.153670 2.445620 1.089675 0.000000 11 C 2.884032 3.054671 3.898073 2.717051 3.437898 12 H 3.220490 3.869691 4.815959 3.384716 4.134888 13 H 3.753158 3.331283 3.993398 2.755125 3.141859 14 C 2.332852 2.717053 3.437636 3.055024 3.898711 15 H 2.985368 2.755327 3.141715 3.331975 3.994504 16 H 2.275424 3.384186 4.134275 3.869415 4.816006 11 12 13 14 15 11 C 0.000000 12 H 1.082814 0.000000 13 H 1.083332 1.818737 0.000000 14 C 1.381742 2.148979 2.146894 0.000000 15 H 2.146905 3.083498 2.486412 1.083322 0.000000 16 H 2.149043 2.493816 3.083675 1.082771 1.818763 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381138 -1.410057 0.509642 2 1 0 0.269376 -2.480720 0.401092 3 1 0 0.064623 -1.040571 1.480020 4 6 0 0.378280 1.410742 0.509721 5 1 0 0.263486 2.481010 0.400696 6 1 0 0.063028 1.040541 1.480263 7 6 0 1.259444 0.706798 -0.285109 8 1 0 1.845095 1.224678 -1.044196 9 6 0 1.261039 -0.704263 -0.284983 10 1 0 1.848147 -1.220940 -1.043759 11 6 0 -1.455811 -0.692289 -0.254116 12 1 0 -1.983555 -1.248978 0.510130 13 1 0 -1.291024 -1.244281 -1.171590 14 6 0 -1.457374 0.689451 -0.253897 15 1 0 -1.294003 1.242130 -1.171199 16 1 0 -1.985467 1.244837 0.510993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988624 3.8658538 2.4553267 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.720245910742 -2.664621478981 0.963083854673 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.509046109778 -4.687881438834 0.757954357238 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 0.122120009500 -1.966394394856 2.796832616425 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 0.714844785395 2.665915631080 0.963232449585 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 0.497917082292 4.688429286125 0.757205982193 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 0.119105266135 1.966338145103 2.797292199954 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 2.380004541264 1.335655246009 -0.538777708857 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 H8 Shell 8 S 6 bf 17 - 17 3.486724844754 2.314305635305 -1.973243937167 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 C9 Shell 9 SP 6 bf 18 - 21 2.383017631037 -1.330864093277 -0.538540525289 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 H10 Shell 10 S 6 bf 22 - 22 3.492492115298 -2.307242441736 -1.972417813516 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.751083278525 -1.308237206428 -0.480208853237 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -3.748375494293 -2.360225450820 0.964005461919 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -2.439681255895 -2.351350265746 -2.213984291288 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -2.754037547333 1.302874352789 -0.479795405623 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.445311480181 2.347284579583 -2.213244960609 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -3.751989452870 2.352401638727 0.965637517342 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 144.0439973859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-combine2-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860285571 A.U. after 2 cycles NFock= 1 Conv=0.16D-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=3.91D+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=3.28D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.44D-04 Max=8.93D-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=3.51D-07 Max=1.96D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.23D-08 Max=3.34D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.89D-09 Max=7.32D-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 -- -1.05764 -0.95268 -0.92622 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65651 -0.61925 -0.58825 -0.53049 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46225 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32534 Alpha virt. eigenvalues -- 0.01730 0.03067 0.09825 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20971 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22903 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05764 -0.95268 -0.92622 -0.80597 -0.75184 1 1 C 1S 0.34929 -0.08946 -0.47058 0.36875 0.04119 2 1PX 0.04140 -0.11777 -0.05606 -0.05833 0.16472 3 1PY 0.09850 -0.03991 0.01104 -0.08503 0.02320 4 1PZ -0.05783 0.03548 0.05752 0.12100 -0.05070 5 2 H 1S 0.12141 -0.01642 -0.22679 0.21656 -0.00731 6 3 H 1S 0.16150 -0.00777 -0.17528 0.23630 -0.03410 7 4 C 1S 0.34938 -0.08914 0.47060 0.36868 -0.04142 8 1PX 0.04158 -0.11783 0.05605 -0.05860 -0.16474 9 1PY -0.09841 0.03970 0.01116 0.08490 0.02291 10 1PZ -0.05787 0.03545 -0.05758 0.12099 0.05065 11 5 H 1S 0.12147 -0.01621 0.22680 0.21652 0.00732 12 6 H 1S 0.16152 -0.00768 0.17525 0.23628 0.03391 13 7 C 1S 0.42085 -0.30388 0.28791 -0.26964 -0.18305 14 1PX -0.08908 -0.01597 -0.08330 -0.15012 -0.01584 15 1PY -0.06860 0.06947 0.20459 0.20381 -0.12116 16 1PZ 0.05900 -0.01160 0.06470 0.17735 -0.00877 17 8 H 1S 0.13876 -0.12357 0.13522 -0.18306 -0.11899 18 9 C 1S 0.42081 -0.30407 -0.28780 -0.26955 0.18319 19 1PX -0.08923 -0.01575 0.08289 -0.14970 0.01625 20 1PY 0.06844 -0.06937 0.20478 -0.20418 -0.12104 21 1PZ 0.05896 -0.01162 -0.06469 0.17737 0.00864 22 10 H 1S 0.13874 -0.12366 -0.13517 -0.18301 0.11915 23 11 C 1S 0.27699 0.50616 -0.11951 -0.12807 -0.40901 24 1PX 0.04584 -0.04503 -0.03288 0.05748 0.03665 25 1PY 0.06291 0.14402 0.08503 -0.08299 0.27849 26 1PZ 0.01254 -0.00509 -0.01089 0.06213 0.00328 27 12 H 1S 0.11315 0.21068 -0.07934 -0.01918 -0.28969 28 13 H 1S 0.11893 0.19659 -0.08214 -0.05942 -0.27198 29 14 C 1S 0.27702 0.50626 0.11909 -0.12786 0.40906 30 1PX 0.04599 -0.04465 0.03275 0.05727 -0.03723 31 1PY -0.06279 -0.14405 0.08523 0.08324 0.27844 32 1PZ 0.01253 -0.00511 0.01093 0.06215 -0.00315 33 15 H 1S 0.11894 0.19666 0.08199 -0.05929 0.27200 34 16 H 1S 0.11320 0.21073 0.07920 -0.01899 0.28974 6 7 8 9 10 O O O O O Eigenvalues -- -0.65651 -0.61925 -0.58825 -0.53049 -0.51235 1 1 C 1S 0.23977 0.06003 -0.00918 -0.00422 0.02865 2 1PX -0.14983 0.01604 -0.08291 -0.24108 -0.00982 3 1PY -0.11940 -0.34615 -0.09882 -0.04843 -0.04963 4 1PZ 0.25300 -0.15528 0.15887 0.30674 0.14762 5 2 H 1S 0.18743 0.26305 0.05772 0.03522 0.03433 6 3 H 1S 0.24395 -0.14802 0.10469 0.23689 0.10495 7 4 C 1S -0.23980 0.06008 -0.00917 -0.00424 0.02885 8 1PX 0.15004 0.01514 -0.08306 -0.24107 -0.00968 9 1PY -0.11901 0.34628 0.09860 0.04807 0.04843 10 1PZ -0.25307 -0.15536 0.15886 0.30679 0.14788 11 5 H 1S -0.18738 0.26316 0.05768 0.03534 0.03346 12 6 H 1S -0.24399 -0.14804 0.10467 0.23682 0.10543 13 7 C 1S 0.28063 0.00133 0.02506 -0.01992 -0.01971 14 1PX 0.07027 0.13001 0.20767 0.18678 0.13991 15 1PY 0.16674 0.29737 -0.03777 -0.28594 0.05533 16 1PZ -0.11745 -0.23172 -0.13216 -0.16025 -0.07052 17 8 H 1S 0.25964 0.24396 0.13824 0.04727 0.10195 18 9 C 1S -0.28061 0.00138 0.02502 -0.01991 -0.01983 19 1PX -0.07065 0.13073 0.20763 0.18613 0.14047 20 1PY 0.16655 -0.29713 0.03823 0.28634 -0.05506 21 1PZ 0.11729 -0.23163 -0.13215 -0.16021 -0.07101 22 10 H 1S -0.25956 0.24398 0.13824 0.04724 0.10234 23 11 C 1S -0.14374 0.01045 -0.00302 -0.02072 0.02206 24 1PX 0.03173 -0.00556 -0.20042 0.11028 0.11520 25 1PY 0.09368 -0.09566 -0.04487 -0.19055 0.56159 26 1PZ 0.04970 -0.13624 0.42608 -0.22186 -0.02972 27 12 H 1S -0.07769 -0.02107 0.28216 -0.07459 -0.25526 28 13 H 1S -0.12468 0.11912 -0.24211 0.19864 -0.17012 29 14 C 1S 0.14377 0.01031 -0.00308 -0.02074 0.02212 30 1PX -0.03191 -0.00571 -0.20040 0.10978 0.11638 31 1PY 0.09359 0.09560 0.04425 0.19086 -0.56132 32 1PZ -0.04967 -0.13623 0.42620 -0.22183 -0.02990 33 15 H 1S 0.12469 0.11906 -0.24218 0.19864 -0.17014 34 16 H 1S 0.07764 -0.02122 0.28215 -0.07457 -0.25519 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46225 -0.46105 -0.44023 -0.42925 1 1 C 1S 0.05077 -0.00780 0.05258 0.00576 0.01057 2 1PX 0.08645 0.31107 0.11869 0.07489 0.10589 3 1PY 0.48481 0.04731 -0.01032 -0.32990 -0.05652 4 1PZ 0.11756 0.23090 -0.29112 -0.03776 -0.23668 5 2 H 1S -0.34729 -0.08593 0.05230 0.26982 0.06240 6 3 H 1S 0.18672 0.09434 -0.19895 -0.15882 -0.18429 7 4 C 1S -0.05070 -0.00626 -0.05280 0.00569 -0.01050 8 1PX -0.08817 0.31448 -0.10891 0.07356 -0.10645 9 1PY 0.48466 -0.04539 -0.01233 0.32993 -0.05739 10 1PZ -0.11768 0.22188 0.29827 -0.03707 0.23647 11 5 H 1S 0.34743 -0.08381 -0.05525 0.26963 -0.06283 12 6 H 1S -0.18664 0.08814 0.20197 -0.15821 0.18459 13 7 C 1S -0.06372 0.02200 0.06589 0.04700 0.02023 14 1PX 0.14267 0.28094 0.25555 0.04294 0.14668 15 1PY 0.00412 0.18450 0.02880 -0.38707 -0.00501 16 1PZ -0.20160 0.27912 -0.20256 0.19802 -0.13820 17 8 H 1S 0.12699 0.05042 0.27363 -0.22214 0.16212 18 9 C 1S 0.06366 0.02412 -0.06525 0.04686 -0.02038 19 1PX -0.14294 0.28852 -0.24687 0.04139 -0.14754 20 1PY 0.00396 -0.18458 0.02201 0.38722 -0.00577 21 1PZ 0.20097 0.27343 0.21074 0.19861 0.13702 22 10 H 1S -0.12685 0.05836 -0.27162 -0.22289 -0.16174 23 11 C 1S 0.02229 0.00998 0.00125 0.00358 0.00032 24 1PX 0.00014 -0.30492 0.11471 -0.16858 -0.15855 25 1PY -0.00275 -0.03434 -0.00222 0.10838 -0.00126 26 1PZ 0.04570 -0.18528 -0.27259 -0.04914 0.37586 27 12 H 1S 0.03461 0.02835 -0.20499 -0.00861 0.28245 28 13 H 1S -0.02490 0.08833 0.20117 -0.03144 -0.27948 29 14 C 1S -0.02231 0.01008 -0.00092 0.00356 -0.00039 30 1PX 0.00065 -0.30110 -0.12376 -0.16809 0.15902 31 1PY -0.00425 0.03385 -0.00146 -0.10875 -0.00067 32 1PZ -0.04529 -0.19429 0.26679 -0.04955 -0.37555 33 15 H 1S 0.02417 0.09510 -0.19828 -0.03114 0.27935 34 16 H 1S -0.03527 0.02139 0.20575 -0.00904 -0.28246 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32534 0.01730 0.03067 0.09825 1 1 C 1S -0.05752 -0.04455 -0.08133 -0.01825 -0.04930 2 1PX 0.46809 0.03604 0.47990 -0.03002 0.34808 3 1PY -0.15915 -0.03853 -0.14387 -0.00655 -0.09759 4 1PZ 0.26476 -0.04222 0.28386 -0.02145 0.18006 5 2 H 1S 0.04125 0.00887 0.00719 -0.00181 -0.02115 6 3 H 1S -0.00642 -0.09715 0.01206 -0.07276 0.01731 7 4 C 1S 0.05752 -0.04442 -0.08123 0.01814 0.04923 8 1PX -0.46791 0.03459 0.47972 0.03049 -0.34782 9 1PY -0.16057 0.03811 0.14519 -0.00628 -0.09857 10 1PZ -0.26435 -0.04281 0.28362 0.02172 -0.17990 11 5 H 1S -0.04130 0.00869 0.00707 0.00187 0.02128 12 6 H 1S 0.00676 -0.09701 0.01199 0.07273 -0.01733 13 7 C 1S 0.00047 0.00636 -0.00426 -0.01673 0.05360 14 1PX -0.20712 0.34142 -0.22879 -0.34363 0.30379 15 1PY -0.03547 0.02211 -0.04756 -0.00969 0.00327 16 1PZ -0.25459 0.29615 -0.20895 -0.29248 0.29856 17 8 H 1S 0.05376 -0.00655 -0.03356 0.01096 -0.00101 18 9 C 1S -0.00050 0.00634 -0.00423 0.01674 -0.05363 19 1PX 0.20617 0.34185 -0.22913 0.34334 -0.30369 20 1PY -0.03501 -0.02138 0.04704 -0.00881 0.00252 21 1PZ 0.25379 0.29704 -0.20929 0.29242 -0.29871 22 10 H 1S -0.05364 -0.00681 -0.03351 -0.01094 0.00097 23 11 C 1S 0.02544 0.07523 0.04533 0.07020 0.05852 24 1PX -0.21830 0.47701 0.21374 0.48729 0.34836 25 1PY -0.02280 -0.09960 -0.04189 -0.06987 -0.05597 26 1PZ -0.10947 0.18608 0.09081 0.19744 0.14668 27 12 H 1S 0.05206 0.01023 0.04851 -0.04313 0.00068 28 13 H 1S 0.07573 0.02353 0.04276 -0.03124 -0.00189 29 14 C 1S -0.02571 0.07502 0.04533 -0.07004 -0.05843 30 1PX 0.21714 0.47763 0.21418 -0.48707 -0.34831 31 1PY -0.02261 0.10047 0.04241 -0.07072 -0.05659 32 1PZ 0.10884 0.18600 0.09092 -0.19712 -0.14649 33 15 H 1S -0.07578 0.02352 0.04276 0.03134 0.00197 34 16 H 1S -0.05203 0.00994 0.04847 0.04301 -0.00083 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20971 0.21010 0.21629 1 1 C 1S 0.03959 -0.14414 -0.02925 -0.01835 0.14538 2 1PX 0.12961 -0.22015 -0.00106 -0.00903 0.10882 3 1PY 0.22620 -0.08962 0.00195 -0.03983 0.40432 4 1PZ -0.02699 0.31166 -0.00564 -0.01820 0.07964 5 2 H 1S 0.24698 0.04558 0.02660 -0.02829 0.29834 6 3 H 1S -0.07529 -0.20563 0.01968 0.03832 -0.28591 7 4 C 1S -0.03955 -0.14412 0.02917 -0.01867 0.14500 8 1PX -0.13022 -0.22029 0.00105 -0.00923 0.10962 9 1PY 0.22580 0.08913 0.00193 0.03981 -0.40384 10 1PZ 0.02700 0.31186 0.00551 -0.01824 0.08007 11 5 H 1S -0.24692 0.04561 -0.02654 -0.02804 0.29847 12 6 H 1S 0.07519 -0.20579 -0.01954 0.03851 -0.28597 13 7 C 1S -0.14340 0.07216 0.00627 0.02405 -0.24164 14 1PX -0.05774 -0.29676 -0.00659 -0.00114 0.07221 15 1PY 0.56913 0.06194 -0.03702 0.01725 -0.15075 16 1PZ 0.04730 0.29532 -0.00633 0.00457 -0.06954 17 8 H 1S -0.11078 0.31085 0.01449 -0.02079 0.16609 18 9 C 1S 0.14336 0.07209 -0.00626 0.02390 -0.24240 19 1PX 0.05647 -0.29673 0.00673 -0.00111 0.07220 20 1PY 0.56928 -0.06260 -0.03704 -0.01706 0.15070 21 1PZ -0.04736 0.29511 0.00632 0.00448 -0.06968 22 10 H 1S 0.11085 0.31080 -0.01455 -0.02062 0.16635 23 11 C 1S 0.01089 0.00312 0.20505 -0.02557 0.01618 24 1PX 0.00018 0.01142 0.06804 0.17234 0.00042 25 1PY 0.02360 -0.00184 0.62763 0.01952 -0.01637 26 1PZ 0.00045 -0.00452 0.02483 -0.39928 -0.04756 27 12 H 1S 0.00909 0.00536 0.16685 0.41194 0.02773 28 13 H 1S 0.00325 -0.00748 0.16548 -0.36631 -0.06326 29 14 C 1S -0.01088 0.00308 -0.20522 -0.02428 0.01621 30 1PX -0.00024 0.01141 -0.06830 0.17240 0.00046 31 1PY 0.02361 0.00190 0.62734 -0.02304 0.01604 32 1PZ -0.00049 -0.00453 -0.02716 -0.39921 -0.04743 33 15 H 1S -0.00330 -0.00747 -0.16782 -0.36519 -0.06303 34 16 H 1S -0.00906 0.00536 -0.16419 0.41294 0.02784 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22903 0.23496 0.23825 1 1 C 1S 0.21344 0.16613 0.39969 0.00848 -0.18685 2 1PX 0.23206 -0.01967 -0.04564 0.01076 0.05022 3 1PY 0.03882 0.11585 -0.14232 -0.01501 0.36992 4 1PZ -0.34128 0.15109 0.14507 0.01133 0.00770 5 2 H 1S -0.14879 0.00191 -0.38404 0.00002 0.43445 6 3 H 1S 0.20140 -0.31367 -0.32165 0.00273 0.02482 7 4 C 1S -0.21348 -0.16725 0.39974 -0.00797 0.18629 8 1PX -0.23206 0.01936 -0.04598 -0.01089 -0.05124 9 1PY 0.03890 0.11580 0.14282 -0.01493 0.36965 10 1PZ 0.34128 -0.15151 0.14463 -0.01096 -0.00789 11 5 H 1S 0.14827 -0.00113 -0.38460 -0.00046 -0.43397 12 6 H 1S -0.20109 0.31464 -0.32107 -0.00332 -0.02444 13 7 C 1S 0.35255 0.34027 -0.00591 -0.07333 0.15155 14 1PX -0.24859 0.13172 0.05852 -0.04255 -0.07837 15 1PY 0.03103 -0.05522 -0.03347 -0.00499 -0.28445 16 1PZ 0.17392 -0.15559 -0.08074 0.07033 0.10169 17 8 H 1S -0.04855 -0.39974 -0.05211 0.11399 0.11017 18 9 C 1S -0.35223 -0.34012 -0.00699 0.07358 -0.15128 19 1PX 0.24856 -0.13189 0.05796 0.04273 0.07901 20 1PY 0.03137 -0.05566 0.03315 -0.00506 -0.28453 21 1PZ -0.17388 0.15587 -0.08014 -0.07056 -0.10157 22 10 H 1S 0.04822 0.39986 -0.05090 -0.11442 -0.11042 23 11 C 1S 0.00700 0.08877 0.09897 0.47094 -0.02721 24 1PX -0.01918 -0.03846 -0.02238 -0.13214 -0.00486 25 1PY 0.00761 0.02384 -0.06791 0.03088 -0.04036 26 1PZ -0.00269 0.01451 -0.01949 0.06212 0.02903 27 12 H 1S -0.00310 -0.07147 -0.07810 -0.40779 -0.02288 28 13 H 1S -0.00425 -0.03578 -0.10327 -0.25323 0.01904 29 14 C 1S -0.00707 -0.08898 0.09946 -0.47071 0.02731 30 1PX 0.01914 0.03838 -0.02262 0.13187 0.00491 31 1PY 0.00758 0.02378 0.06793 0.03132 -0.04024 32 1PZ 0.00286 -0.01435 -0.01953 -0.06229 -0.02906 33 15 H 1S 0.00449 0.03611 -0.10368 0.25295 -0.01914 34 16 H 1S 0.00301 0.07151 -0.07846 0.40762 0.02277 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S 0.09236 0.00424 0.10143 -0.31183 2 1PX 0.12700 0.00324 -0.04644 0.02377 3 1PY -0.14292 0.02466 0.01071 -0.08949 4 1PZ -0.22868 0.01213 0.05684 -0.17378 5 2 H 1S -0.19902 0.02248 -0.06198 0.10437 6 3 H 1S 0.17204 -0.01979 -0.12798 0.38460 7 4 C 1S 0.09237 0.00155 0.10178 0.31160 8 1PX 0.12646 -0.00598 -0.04614 -0.02341 9 1PY 0.14342 0.02410 -0.01205 -0.08957 10 1PZ -0.22885 -0.00888 0.05741 0.17354 11 5 H 1S -0.19927 -0.02608 -0.06093 -0.10420 12 6 H 1S 0.17213 0.01252 -0.12900 -0.38427 13 7 C 1S -0.29817 0.01309 0.01745 0.06274 14 1PX -0.06786 -0.00931 0.03887 0.19784 15 1PY -0.24360 -0.02328 0.01577 0.05214 16 1PZ 0.12830 0.01334 -0.02917 -0.26117 17 8 H 1S 0.39644 0.00964 -0.05192 -0.28358 18 9 C 1S -0.29817 -0.01202 0.01809 -0.06287 19 1PX -0.06829 0.01155 0.03821 -0.19807 20 1PY 0.24326 -0.02415 -0.01448 0.05183 21 1PZ 0.12797 -0.01497 -0.02823 0.26119 22 10 H 1S 0.39613 -0.01263 -0.05117 0.28376 23 11 C 1S -0.04519 0.09726 -0.36199 0.06485 24 1PX 0.00375 0.16571 0.04736 0.01047 25 1PY 0.03344 0.01316 0.27267 -0.01625 26 1PZ 0.00754 -0.44952 0.06035 0.00079 27 12 H 1S 0.04094 0.28038 0.32351 -0.05579 28 13 H 1S 0.04584 -0.41549 0.38607 -0.05702 29 14 C 1S -0.04555 -0.11752 -0.35605 -0.06475 30 1PX 0.00389 -0.16264 0.05709 -0.01045 31 1PY -0.03342 -0.00274 -0.27292 -0.01618 32 1PZ 0.00747 0.45233 0.03467 -0.00087 33 15 H 1S 0.04604 0.43666 0.36208 0.05687 34 16 H 1S 0.04125 -0.26177 0.33894 0.05573 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03118 0.98523 3 1PY -0.03051 -0.00307 1.08812 4 1PZ 0.03540 -0.02444 0.04792 1.07116 5 2 H 1S 0.55284 -0.07150 -0.80688 -0.10552 0.86535 6 3 H 1S 0.55218 -0.24752 0.30620 0.70757 -0.00631 7 4 C 1S -0.03373 0.04137 -0.02937 0.01851 0.01342 8 1PX 0.04138 -0.22933 0.07185 -0.12806 -0.01323 9 1PY 0.02950 -0.07249 0.02691 -0.04476 -0.00997 10 1PZ 0.01853 -0.12797 0.04437 -0.11511 -0.00220 11 5 H 1S 0.01342 -0.01322 0.00993 -0.00218 0.00219 12 6 H 1S 0.00452 -0.00087 0.01640 0.00242 0.00059 13 7 C 1S -0.00276 -0.00238 -0.01312 -0.00890 0.04892 14 1PX -0.00709 0.00221 -0.01878 -0.01477 0.00317 15 1PY 0.00748 0.02563 0.01555 -0.00071 -0.06704 16 1PZ -0.01580 -0.02079 -0.00118 -0.01489 0.00972 17 8 H 1S 0.03982 0.05910 0.02677 -0.01998 -0.01274 18 9 C 1S 0.29854 0.33371 0.25657 -0.27029 -0.01343 19 1PX -0.36391 0.19706 -0.34371 0.51654 0.01606 20 1PY -0.23927 -0.30624 -0.06737 0.18133 0.00252 21 1PZ 0.25165 0.62766 0.12858 0.07727 -0.00263 22 10 H 1S -0.01270 -0.01419 -0.00704 0.02011 -0.01992 23 11 C 1S 0.01374 -0.10902 0.04807 -0.06670 -0.00499 24 1PX 0.13447 -0.39970 0.14840 -0.22198 -0.00261 25 1PY -0.01932 0.08541 -0.01705 0.04970 -0.00104 26 1PZ 0.04810 -0.17398 0.05775 -0.09439 -0.00026 27 12 H 1S -0.00047 -0.02480 0.00034 -0.01254 0.00679 28 13 H 1S 0.00669 -0.01393 0.00269 -0.01083 0.00619 29 14 C 1S -0.00427 -0.00867 -0.00409 -0.01255 0.00904 30 1PX -0.03246 0.00872 -0.00742 -0.01819 -0.00537 31 1PY -0.00094 -0.02251 0.01012 -0.01459 -0.01367 32 1PZ -0.01400 0.00308 -0.00284 -0.00980 -0.00212 33 15 H 1S 0.00883 -0.03344 0.01336 -0.01844 -0.00233 34 16 H 1S 0.00896 -0.03435 0.01410 -0.02078 -0.00198 6 7 8 9 10 6 3 H 1S 0.85079 7 4 C 1S 0.00452 1.12398 8 1PX -0.00085 -0.03120 0.98517 9 1PY -0.01640 0.03046 0.00282 1.08812 10 1PZ 0.00241 0.03545 -0.02434 -0.04796 1.07115 11 5 H 1S 0.00060 0.55287 -0.07362 0.80664 -0.10574 12 6 H 1S 0.04878 0.55219 -0.24654 -0.30669 0.70771 13 7 C 1S -0.01652 0.29854 0.33420 -0.25583 -0.27038 14 1PX -0.03882 -0.36430 0.19600 0.34449 0.51684 15 1PY 0.01703 0.23851 0.30689 -0.06592 -0.18026 16 1PZ -0.03438 0.25179 0.62783 -0.12710 0.07687 17 8 H 1S 0.00758 -0.01270 -0.01418 0.00701 0.02011 18 9 C 1S 0.00166 -0.00276 -0.00243 0.01311 -0.00891 19 1PX 0.02994 -0.00707 0.00225 0.01873 -0.01476 20 1PY 0.00611 -0.00750 -0.02566 0.01553 0.00068 21 1PZ 0.00068 -0.01581 -0.02076 0.00112 -0.01487 22 10 H 1S 0.07759 0.03984 0.05910 -0.02664 -0.02004 23 11 C 1S 0.00534 -0.00427 -0.00869 0.00407 -0.01254 24 1PX 0.02228 -0.03243 0.00862 0.00736 -0.01820 25 1PY 0.00135 0.00089 0.02248 0.01020 0.01453 26 1PZ 0.01242 -0.01400 0.00306 0.00283 -0.00979 27 12 H 1S 0.00608 0.00897 -0.03438 -0.01421 -0.02079 28 13 H 1S 0.00102 0.00881 -0.03338 -0.01344 -0.01840 29 14 C 1S -0.00850 0.01368 -0.10884 -0.04832 -0.06661 30 1PX -0.05386 0.13437 -0.39936 -0.14938 -0.22176 31 1PY -0.00740 0.01954 -0.08613 -0.01757 -0.05009 32 1PZ -0.01927 0.04801 -0.17372 -0.05812 -0.09424 33 15 H 1S 0.00253 0.00667 -0.01393 -0.00273 -0.01084 34 16 H 1S 0.00585 -0.00044 -0.02489 -0.00043 -0.01253 11 12 13 14 15 11 5 H 1S 0.86534 12 6 H 1S -0.00635 0.85079 13 7 C 1S -0.01343 0.00167 1.10055 14 1PX 0.01604 0.02993 0.05273 1.00952 15 1PY -0.00250 -0.00604 0.02903 0.02693 0.99314 16 1PZ -0.00266 0.00067 -0.03463 -0.00521 -0.02306 17 8 H 1S -0.01992 0.07759 0.56719 0.42511 0.38048 18 9 C 1S 0.04892 -0.01652 0.28492 0.01709 -0.48755 19 1PX 0.00300 -0.03877 0.01597 0.36961 -0.01239 20 1PY 0.06705 -0.01713 0.48761 0.01476 -0.64802 21 1PZ 0.00971 -0.03438 0.03082 0.24241 -0.01618 22 10 H 1S -0.01275 0.00758 -0.01954 -0.00766 0.01994 23 11 C 1S 0.00902 -0.00851 -0.00625 0.03934 0.00583 24 1PX -0.00545 -0.05382 -0.01329 0.21604 0.02341 25 1PY 0.01365 0.00729 0.00011 -0.02910 -0.00579 26 1PZ -0.00214 -0.01928 -0.00548 0.08639 0.01118 27 12 H 1S -0.00197 0.00585 0.00204 -0.00866 -0.00213 28 13 H 1S -0.00232 0.00253 0.00161 -0.00248 0.00098 29 14 C 1S -0.00497 0.00532 -0.00182 0.02102 0.00431 30 1PX -0.00255 0.02226 -0.00220 -0.00770 0.00047 31 1PY 0.00106 -0.00132 -0.00069 0.02389 0.00601 32 1PZ -0.00023 0.01237 0.00571 0.00269 0.00784 33 15 H 1S 0.00620 0.00103 0.00072 0.02826 0.00432 34 16 H 1S 0.00681 0.00610 0.00801 0.03156 0.00798 16 17 18 19 20 16 1PZ 1.05070 17 8 H 1S -0.56416 0.86250 18 9 C 1S 0.03092 -0.01954 1.10056 19 1PX 0.24224 -0.00762 0.05281 1.00959 20 1PY 0.01691 -0.01995 -0.02893 -0.02692 0.99302 21 1PZ 0.31144 -0.01000 -0.03459 -0.00528 0.02303 22 10 H 1S -0.00999 -0.01511 0.56719 0.42616 -0.37962 23 11 C 1S 0.02949 0.00346 -0.00182 0.02103 -0.00425 24 1PX 0.17245 0.00329 -0.00221 -0.00765 -0.00049 25 1PY -0.02446 -0.00006 0.00069 -0.02390 0.00595 26 1PZ 0.06749 0.00160 0.00570 0.00269 -0.00782 27 12 H 1S -0.00720 0.00247 0.00801 0.03158 -0.00790 28 13 H 1S -0.00104 0.00308 0.00072 0.02824 -0.00425 29 14 C 1S 0.02367 0.00421 -0.00624 0.03928 -0.00573 30 1PX -0.01322 0.02530 -0.01331 0.21606 -0.02290 31 1PY 0.02095 0.00145 -0.00014 0.02953 -0.00576 32 1PZ 0.00322 0.00861 -0.00548 0.08630 -0.01097 33 15 H 1S 0.02081 0.00670 0.00161 -0.00246 -0.00099 34 16 H 1S 0.03349 0.00015 0.00203 -0.00863 0.00211 21 22 23 24 25 21 1PZ 1.05069 22 10 H 1S -0.56395 0.86250 23 11 C 1S 0.02368 0.00421 1.11901 24 1PX -0.01316 0.02526 -0.01099 1.02277 25 1PY -0.02097 -0.00140 -0.05840 0.00966 1.02276 26 1PZ 0.00320 0.00861 -0.00606 -0.03903 0.00809 27 12 H 1S 0.03352 0.00014 0.55473 -0.38383 -0.39908 28 13 H 1S 0.02080 0.00670 0.55444 0.14515 -0.39627 29 14 C 1S 0.02946 0.00346 0.30559 0.07338 0.49441 30 1PX 0.17253 0.00330 0.07461 0.66167 -0.05043 31 1PY 0.02480 0.00007 -0.49424 0.05312 -0.64641 32 1PZ 0.06745 0.00160 0.03024 0.22491 -0.02004 33 15 H 1S -0.00103 0.00308 -0.00745 -0.01683 -0.01205 34 16 H 1S -0.00717 0.00246 -0.00971 -0.01897 -0.01502 26 27 28 29 30 26 1PZ 1.11574 27 12 H 1S 0.59487 0.86256 28 13 H 1S -0.69510 -0.01058 0.85614 29 14 C 1S 0.03037 -0.00971 -0.00745 1.11901 30 1PX 0.22513 -0.01909 -0.01686 -0.01120 1.02290 31 1PY 0.02025 0.01498 0.01201 0.05836 -0.00960 32 1PZ 0.19377 -0.01898 0.00265 -0.00607 -0.03902 33 15 H 1S 0.00264 0.07692 -0.02617 0.55446 0.14417 34 16 H 1S -0.01897 -0.02605 0.07693 0.55474 -0.38429 31 32 33 34 31 1PY 1.02276 32 1PZ -0.00820 1.11571 33 15 H 1S 0.39684 -0.69495 0.85613 34 16 H 1S 0.39807 0.59524 -0.01059 0.86256 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98523 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07116 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86535 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 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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 H 1S 0.00000 0.86250 18 9 C 1S 0.00000 0.00000 1.10056 19 1PX 0.00000 0.00000 0.00000 1.00959 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99302 21 1PZ 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 1PZ 1.05069 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02277 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02276 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 1.11574 27 12 H 1S 0.00000 0.86256 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02290 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 1.02276 32 1PZ 0.00000 1.11571 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86256 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98523 3 1PY 1.08812 4 1PZ 1.07116 5 2 H 1S 0.86535 6 3 H 1S 0.85079 7 4 C 1S 1.12398 8 1PX 0.98517 9 1PY 1.08812 10 1PZ 1.07115 11 5 H 1S 0.86534 12 6 H 1S 0.85079 13 7 C 1S 1.10055 14 1PX 1.00952 15 1PY 0.99314 16 1PZ 1.05070 17 8 H 1S 0.86250 18 9 C 1S 1.10056 19 1PX 1.00959 20 1PY 0.99302 21 1PZ 1.05069 22 10 H 1S 0.86250 23 11 C 1S 1.11901 24 1PX 1.02277 25 1PY 1.02276 26 1PZ 1.11574 27 12 H 1S 0.86256 28 13 H 1S 0.85614 29 14 C 1S 1.11901 30 1PX 1.02290 31 1PY 1.02276 32 1PZ 1.11571 33 15 H 1S 0.85613 34 16 H 1S 0.86256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268478 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865349 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850787 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268423 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865341 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850790 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 4.153919 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862497 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153858 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862504 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280290 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862564 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 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.856137 0.000000 0.000000 0.000000 14 C 0.000000 4.280378 0.000000 0.000000 15 H 0.000000 0.000000 0.856130 0.000000 16 H 0.000000 0.000000 0.000000 0.862555 Mulliken charges: 1 1 C -0.268478 2 H 0.134651 3 H 0.149213 4 C -0.268423 5 H 0.134659 6 H 0.149210 7 C -0.153919 8 H 0.137503 9 C -0.153858 10 H 0.137496 11 C -0.280290 12 H 0.137436 13 H 0.143863 14 C -0.280378 15 H 0.143870 16 H 0.137445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015385 4 C 0.015447 7 C -0.016416 9 C -0.016363 11 C 0.001010 14 C 0.000937 APT charges: 1 1 C -0.219897 2 H 0.154965 3 H 0.122237 4 C -0.219748 5 H 0.154944 6 H 0.122248 7 C -0.194443 8 H 0.154266 9 C -0.194267 10 H 0.154277 11 C -0.303654 12 H 0.150710 13 H 0.135682 14 C -0.303842 15 H 0.135728 16 H 0.150720 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057305 4 C 0.057443 7 C -0.040177 9 C -0.039990 11 C -0.017262 14 C -0.017394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5311 Y= -0.0005 Z= 0.1476 Tot= 0.5513 N-N= 1.440439973859D+02 E-N=-2.461380593225D+02 KE=-2.102699703120D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057635 -1.075178 2 O -0.952676 -0.971441 3 O -0.926223 -0.941262 4 O -0.805971 -0.818327 5 O -0.751838 -0.777571 6 O -0.656508 -0.680210 7 O -0.619251 -0.613074 8 O -0.588254 -0.586497 9 O -0.530492 -0.499585 10 O -0.512349 -0.489806 11 O -0.501748 -0.505156 12 O -0.462251 -0.453796 13 O -0.461046 -0.480577 14 O -0.440230 -0.447719 15 O -0.429251 -0.457714 16 O -0.327539 -0.360849 17 O -0.325344 -0.354736 18 V 0.017301 -0.260084 19 V 0.030672 -0.254564 20 V 0.098254 -0.218329 21 V 0.184949 -0.168044 22 V 0.193658 -0.188130 23 V 0.209706 -0.151704 24 V 0.210102 -0.237064 25 V 0.216290 -0.211603 26 V 0.218229 -0.178902 27 V 0.224917 -0.243674 28 V 0.229026 -0.244548 29 V 0.234963 -0.245856 30 V 0.238252 -0.189002 31 V 0.239730 -0.207073 32 V 0.244458 -0.201760 33 V 0.244622 -0.228574 34 V 0.249277 -0.209657 Total kinetic energy from orbitals=-2.102699703120D+01 Exact polarizability: 62.754 -0.008 67.166 -6.726 -0.008 33.553 Approx polarizability: 52.468 -0.013 60.158 -7.654 -0.008 24.967 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 --- -948.2036 -4.0005 -1.2281 -0.1306 -0.0060 2.3468 Low frequencies --- 5.1916 145.0570 200.4072 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5152546 4.9046952 3.6323879 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 -- -948.2036 145.0570 200.4072 Red. masses -- 6.8304 2.0461 4.7205 Frc consts -- 3.6183 0.0254 0.1117 IR Inten -- 15.7353 0.5785 2.1969 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 0.24 -0.14 0.10 2 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 3 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 4 6 0.33 0.09 0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.10 5 1 0.10 0.06 0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 6 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 7 6 -0.03 0.11 0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 8 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 9 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 10 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 11 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 12 1 0.19 -0.05 0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 13 1 0.19 -0.05 0.08 -0.20 -0.21 0.29 0.17 0.30 -0.09 14 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 0.01 0.21 0.09 15 1 0.19 0.05 0.08 0.20 -0.21 -0.30 -0.17 0.30 0.09 16 1 0.19 0.05 0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 4 5 6 A A A Frequencies -- 272.3164 354.9910 406.7771 Red. masses -- 2.6564 2.7490 2.0296 Frc consts -- 0.1161 0.2041 0.1979 IR Inten -- 0.4118 0.6350 1.2530 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.16 -0.02 0.22 0.01 0.05 -0.01 0.06 2 1 0.03 0.06 0.35 -0.09 0.21 0.26 -0.06 0.00 0.09 3 1 0.12 0.22 0.14 -0.02 0.47 -0.07 0.29 0.02 0.13 4 6 0.03 -0.07 0.16 -0.02 -0.22 0.01 -0.05 -0.01 -0.06 5 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 0.06 0.00 -0.09 6 1 0.13 -0.22 0.14 -0.02 -0.47 -0.07 -0.29 0.02 -0.13 7 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 -0.03 0.12 8 1 -0.33 0.04 -0.21 0.19 0.11 0.10 0.39 0.01 0.36 9 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 -0.03 -0.12 10 1 -0.33 -0.04 -0.21 0.19 -0.11 0.10 -0.39 0.01 -0.36 11 6 0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 0.03 0.02 12 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 0.17 -0.03 0.01 13 1 0.20 0.00 -0.06 -0.09 -0.01 0.01 0.18 0.06 0.01 14 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 0.03 -0.02 15 1 0.20 0.00 -0.06 -0.09 0.01 0.01 -0.18 0.06 -0.01 16 1 0.03 0.01 -0.13 -0.09 0.01 0.01 -0.17 -0.03 -0.01 7 8 9 A A A Frequencies -- 467.4370 592.3630 661.8560 Red. masses -- 3.6297 2.3562 1.0869 Frc consts -- 0.4673 0.4871 0.2805 IR Inten -- 3.5618 3.2278 5.9791 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.08 0.03 0.09 -0.07 -0.01 0.01 0.01 2 1 0.09 0.02 0.17 -0.14 0.08 0.30 -0.02 0.01 0.02 3 1 0.01 0.13 0.00 0.10 0.48 -0.17 0.02 0.02 0.02 4 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 -0.01 -0.01 0.01 5 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 6 1 -0.01 0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 0.02 7 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 8 1 0.25 0.07 0.22 -0.22 -0.05 0.08 -0.03 0.00 -0.01 9 6 -0.08 0.04 -0.07 0.12 -0.13 -0.13 0.00 0.00 0.02 10 1 -0.25 0.07 -0.22 0.22 -0.04 -0.08 -0.03 0.00 -0.01 11 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 12 1 -0.30 -0.06 -0.14 0.00 0.00 0.01 0.41 0.08 0.29 13 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 -0.47 -0.08 -0.08 14 6 0.27 -0.07 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.29 -0.05 0.11 0.04 -0.01 0.00 -0.47 0.07 -0.08 16 1 0.30 -0.06 0.14 0.00 0.00 -0.01 0.41 -0.08 0.29 10 11 12 A A A Frequencies -- 712.7768 796.6417 863.0931 Red. masses -- 1.1618 1.2234 1.0314 Frc consts -- 0.3478 0.4575 0.4527 IR Inten -- 23.7661 0.0021 9.0652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 0.02 0.03 0.03 0.00 0.00 0.00 2 1 0.32 -0.10 0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 3 1 -0.29 0.16 -0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 4 6 -0.01 0.04 -0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 5 1 0.32 0.10 0.31 0.40 0.11 0.33 0.00 0.00 0.00 6 1 -0.29 -0.16 -0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 7 6 -0.05 0.01 -0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 8 1 0.28 0.03 0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 9 6 -0.05 -0.01 -0.03 0.07 -0.02 0.03 0.01 0.00 0.00 10 1 0.28 -0.02 0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 11 6 0.03 0.00 0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.03 12 1 0.04 0.01 0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 13 1 -0.01 -0.02 0.02 -0.03 0.02 -0.03 0.04 -0.42 0.26 14 6 0.03 0.00 0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 15 1 -0.01 0.02 0.02 0.03 0.02 0.03 0.04 0.42 0.26 16 1 0.04 -0.01 0.04 0.06 -0.02 0.04 -0.22 -0.42 0.16 13 14 15 A A A Frequencies -- 897.9587 924.1902 927.0112 Red. masses -- 1.2693 1.1338 1.0662 Frc consts -- 0.6030 0.5706 0.5398 IR Inten -- 8.8774 26.8035 0.8750 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 2 1 0.32 -0.02 -0.06 0.45 -0.03 0.02 -0.01 0.00 0.02 3 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 4 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 5 1 0.32 0.02 -0.06 0.45 0.03 0.02 0.01 0.00 -0.02 6 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.05 0.01 -0.02 7 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 8 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 -0.02 -0.03 9 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 10 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 12 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 13 1 -0.23 -0.01 -0.07 -0.09 0.02 -0.03 -0.46 0.02 -0.13 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 15 1 -0.24 0.01 -0.07 -0.10 -0.02 -0.03 0.46 0.02 0.13 16 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.04 -0.45 -0.02 -0.25 16 17 18 A A A Frequencies -- 954.6761 973.5461 1035.5836 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7938 0.7152 IR Inten -- 5.4592 2.0674 0.7635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 -0.03 -0.03 -0.02 2 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 0.20 -0.07 0.27 3 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 0.39 -0.02 0.12 4 6 -0.01 0.10 -0.03 0.02 0.02 0.02 0.03 -0.03 0.02 5 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 -0.20 -0.08 -0.27 6 1 0.31 -0.23 -0.01 0.20 0.00 0.07 -0.39 -0.02 -0.12 7 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 -0.01 0.02 -0.02 8 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 -0.03 0.07 0.00 9 6 0.04 -0.02 0.03 0.10 -0.02 0.08 0.01 0.02 0.02 10 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 0.03 0.07 0.00 11 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 0.05 -0.16 13 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 -0.10 14 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.20 -0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 0.10 16 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 0.05 0.16 19 20 21 A A A Frequencies -- 1047.7990 1092.2694 1092.6405 Red. masses -- 1.4831 1.2136 1.3313 Frc consts -- 0.9593 0.8530 0.9364 IR Inten -- 10.1549 111.3180 2.2331 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 0.04 -0.06 0.02 -0.05 0.06 -0.03 0.04 2 1 0.39 0.05 -0.28 0.24 -0.04 0.15 -0.33 0.03 -0.10 3 1 -0.15 -0.31 0.10 0.32 -0.04 0.10 -0.34 0.14 -0.15 4 6 -0.01 0.10 -0.04 -0.06 -0.02 -0.05 -0.06 -0.03 -0.03 5 1 -0.39 0.05 0.28 0.27 0.04 0.15 0.31 0.03 0.09 6 1 0.15 -0.31 -0.10 0.34 0.06 0.12 0.31 0.13 0.14 7 6 -0.01 -0.06 0.07 0.00 -0.01 0.02 0.01 0.02 0.00 8 1 -0.04 -0.20 -0.06 0.00 -0.05 0.00 0.00 0.08 0.04 9 6 0.01 -0.06 -0.07 0.00 0.02 0.02 -0.01 0.02 -0.01 10 1 0.04 -0.20 0.06 0.00 0.06 -0.01 0.00 0.07 -0.04 11 6 0.03 0.00 0.01 -0.04 0.01 -0.02 0.09 -0.01 0.02 12 1 -0.13 0.02 -0.08 0.29 -0.07 0.15 -0.28 0.09 -0.14 13 1 -0.20 0.04 -0.05 0.35 -0.08 0.10 -0.36 0.01 -0.07 14 6 -0.03 0.00 -0.01 -0.05 -0.01 -0.02 -0.08 -0.01 -0.02 15 1 0.20 0.04 0.05 0.38 0.09 0.11 0.33 0.01 0.06 16 1 0.13 0.02 0.08 0.32 0.08 0.16 0.25 0.09 0.12 22 23 24 A A A Frequencies -- 1132.4078 1176.4600 1247.8650 Red. masses -- 1.4928 1.2993 1.1549 Frc consts -- 1.1279 1.0595 1.0596 IR Inten -- 0.3247 3.2342 0.8777 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 2 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 3 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 4 6 -0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 5 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 6 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 7 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 8 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 9 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 10 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 13 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 16 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 25 26 27 A A A Frequencies -- 1298.0787 1306.1461 1324.1659 Red. masses -- 1.1634 1.0427 1.1123 Frc consts -- 1.1550 1.0481 1.1491 IR Inten -- 4.1909 0.3238 23.8640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 2 1 -0.16 -0.01 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 3 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 4 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 5 1 -0.16 0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 6 1 -0.19 0.42 0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 7 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 8 1 0.19 -0.30 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 9 6 0.04 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 10 1 0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 0.03 0.00 0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 13 1 0.02 0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 16 1 0.03 0.00 0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 28 29 30 A A A Frequencies -- 1328.2151 1388.7168 1444.0875 Red. masses -- 1.1036 2.1696 3.9028 Frc consts -- 1.1470 2.4652 4.7953 IR Inten -- 9.6878 15.5341 1.3806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 2 1 0.26 0.00 -0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 3 1 0.15 0.44 -0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 4 6 0.03 -0.02 -0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 5 1 -0.26 -0.01 0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 6 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 7 6 0.02 -0.03 -0.03 0.07 0.12 -0.07 -0.05 0.21 0.04 8 1 -0.06 0.17 0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 9 6 -0.02 -0.03 0.03 0.07 -0.12 -0.07 -0.05 -0.22 0.04 10 1 0.06 0.17 -0.05 0.15 0.18 -0.18 0.09 0.03 0.01 11 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 12 1 0.00 0.00 -0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 13 1 0.00 -0.02 0.01 0.08 0.03 -0.02 -0.30 -0.06 0.12 14 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.26 0.03 15 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 16 1 0.00 0.00 0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 31 32 33 A A A Frequencies -- 1605.9749 1609.6833 2704.6810 Red. masses -- 8.9526 7.0478 1.0872 Frc consts -- 13.6044 10.7594 4.6858 IR Inten -- 1.6047 0.1673 0.7343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.15 0.13 -0.20 -0.18 0.20 0.00 -0.01 -0.01 2 1 -0.05 -0.10 0.04 0.02 -0.16 -0.09 0.01 0.08 0.00 3 1 -0.12 0.14 0.02 -0.09 0.16 0.09 -0.05 0.05 0.14 4 6 -0.12 0.14 0.13 0.20 -0.19 -0.20 0.00 -0.01 0.01 5 1 -0.05 0.09 0.05 -0.02 -0.16 0.09 -0.01 0.08 0.00 6 1 -0.11 -0.13 0.01 0.09 0.16 -0.09 0.05 0.05 -0.14 7 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 8 1 -0.01 -0.03 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 9 6 0.14 0.35 -0.13 0.25 0.21 -0.23 0.00 0.00 0.00 10 1 -0.01 0.02 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 11 6 -0.01 0.39 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.05 12 1 0.11 0.00 -0.18 0.05 -0.03 0.02 0.24 0.27 -0.33 13 1 -0.08 0.00 0.19 0.00 -0.02 0.01 0.06 -0.26 -0.39 14 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 0.02 0.00 -0.05 15 1 -0.08 0.00 0.19 0.00 -0.02 -0.02 -0.06 -0.26 0.39 16 1 0.11 0.00 -0.18 -0.06 -0.03 -0.02 -0.24 0.27 0.33 34 35 36 A A A Frequencies -- 2708.7632 2711.7751 2735.8040 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7093 4.7170 4.8809 IR Inten -- 26.3756 10.0714 86.9422 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 2 1 0.05 0.36 0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 3 1 -0.18 0.16 0.53 0.17 -0.16 -0.48 -0.01 0.01 0.03 4 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 5 1 0.05 -0.35 0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 6 1 -0.18 -0.16 0.52 -0.17 -0.16 0.49 -0.01 -0.01 0.03 7 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 8 1 0.09 0.08 -0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 9 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 10 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 12 1 0.03 0.03 -0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 13 1 0.00 -0.02 -0.02 0.02 -0.07 -0.10 -0.06 0.27 0.39 14 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 15 1 0.00 0.02 -0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 16 1 0.03 -0.03 -0.04 -0.06 0.07 0.08 -0.24 0.29 0.34 37 38 39 A A A Frequencies -- 2752.0716 2758.4478 2762.6240 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7881 4.7207 4.7289 IR Inten -- 65.9453 91.0233 28.0160 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 2 1 -0.02 -0.16 -0.01 0.03 0.28 0.03 0.06 0.50 0.05 3 1 0.04 -0.03 -0.11 0.02 -0.04 -0.07 0.10 -0.13 -0.32 4 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 5 1 0.02 -0.16 0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 6 1 -0.04 -0.03 0.11 0.02 0.03 -0.07 -0.10 -0.13 0.32 7 6 0.03 0.03 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 8 1 -0.37 -0.32 0.47 -0.16 -0.14 0.20 -0.02 -0.01 0.02 9 6 -0.03 0.03 0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 10 1 0.37 -0.32 -0.47 -0.16 0.14 0.20 0.02 -0.01 -0.02 11 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 12 1 -0.01 -0.01 0.02 -0.19 -0.20 0.28 -0.11 -0.12 0.16 13 1 0.01 -0.02 -0.04 0.07 -0.21 -0.36 0.04 -0.13 -0.21 14 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 15 1 -0.01 -0.02 0.04 0.07 0.21 -0.35 -0.04 -0.13 0.22 16 1 0.01 -0.01 -0.02 -0.19 0.19 0.28 0.11 -0.12 -0.16 40 41 42 A A A Frequencies -- 2763.7566 2771.7018 2774.1517 Red. masses -- 1.0705 1.0499 1.0525 Frc consts -- 4.8179 4.7522 4.7722 IR Inten -- 117.6578 25.0208 140.9925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 -0.01 -0.01 0.01 2 1 0.01 0.10 0.01 0.06 0.51 0.05 0.03 0.26 0.03 3 1 0.07 -0.07 -0.20 0.10 -0.12 -0.29 0.06 -0.07 -0.19 4 6 -0.01 0.00 0.02 -0.01 0.03 0.02 0.01 -0.01 -0.01 5 1 0.01 -0.10 0.01 0.06 -0.51 0.05 -0.03 0.26 -0.03 6 1 0.07 0.07 -0.20 0.09 0.12 -0.29 -0.06 -0.07 0.19 7 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.33 0.29 -0.42 -0.04 -0.03 0.04 -0.04 -0.03 0.05 9 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.34 -0.29 -0.42 -0.03 0.03 0.04 0.04 -0.03 -0.05 11 6 0.00 0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 12 1 -0.07 -0.08 0.11 0.13 0.13 -0.18 0.21 0.22 -0.31 13 1 0.03 -0.10 -0.17 -0.04 0.12 0.20 -0.07 0.22 0.37 14 6 0.00 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.04 0.00 15 1 0.03 0.10 -0.17 -0.04 -0.11 0.20 0.07 0.22 -0.37 16 1 -0.07 0.07 0.11 0.12 -0.13 -0.18 -0.21 0.22 0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 -- 410.27453 466.84155 735.03098 X 0.99964 -0.00051 -0.02686 Y 0.00051 1.00000 -0.00004 Z 0.02686 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21111 0.18553 0.11784 Rotational constants (GHZ): 4.39886 3.86585 2.45533 1 imaginary frequencies ignored. Zero-point vibrational energy 339290.7 (Joules/Mol) 81.09241 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.70 288.34 391.80 510.75 585.26 (Kelvin) 672.54 852.28 952.26 1025.53 1146.19 1241.80 1291.96 1329.70 1333.76 1373.56 1400.71 1489.97 1507.55 1571.53 1572.06 1629.28 1692.66 1795.40 1867.64 1879.25 1905.18 1911.00 1998.05 2077.72 2310.64 2315.97 3891.43 3897.30 3901.63 3936.21 3959.61 3968.79 3974.79 3976.42 3987.86 3991.38 Zero-point correction= 0.129229 (Hartree/Particle) Thermal correction to Energy= 0.135648 Thermal correction to Enthalpy= 0.136592 Thermal correction to Gibbs Free Energy= 0.099764 Sum of electronic and zero-point Energies= 0.242089 Sum of electronic and thermal Energies= 0.248508 Sum of electronic and thermal Enthalpies= 0.249452 Sum of electronic and thermal Free Energies= 0.212624 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.120 24.778 77.512 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.446 Vibrational 83.343 18.817 11.937 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.129 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 0.129412D-45 -45.888024 -105.661080 Total V=0 0.357320D+14 13.553057 31.207067 Vib (Bot) 0.329653D-58 -58.481943 -134.659650 Vib (Bot) 1 0.139982D+01 0.146072 0.336344 Vib (Bot) 2 0.994796D+00 -0.002266 -0.005217 Vib (Bot) 3 0.708854D+00 -0.149443 -0.344106 Vib (Bot) 4 0.518039D+00 -0.285638 -0.657705 Vib (Bot) 5 0.435983D+00 -0.360531 -0.830152 Vib (Bot) 6 0.361627D+00 -0.441739 -1.017141 Vib (Bot) 7 0.254053D+00 -0.595076 -1.370214 Vib (V=0) 0.910204D+01 0.959139 2.208498 Vib (V=0) 1 0.198644D+01 0.298075 0.686343 Vib (V=0) 2 0.161338D+01 0.207737 0.478333 Vib (V=0) 3 0.136745D+01 0.135912 0.312950 Vib (V=0) 4 0.121998D+01 0.086351 0.198830 Vib (V=0) 5 0.116339D+01 0.065724 0.151335 Vib (V=0) 6 0.111707D+01 0.048080 0.110708 Vib (V=0) 7 0.106084D+01 0.025650 0.059062 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134314D+06 5.128121 11.807936 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076045 0.000036863 -0.000005814 2 1 0.000040248 0.000001099 0.000022751 3 1 0.000004304 0.000021076 -0.000011870 4 6 -0.000046114 0.000000469 0.000014701 5 1 -0.000000434 0.000004136 -0.000003672 6 1 -0.000000469 -0.000006626 -0.000002459 7 6 0.000046097 0.000082310 -0.000034245 8 1 0.000001929 -0.000001777 0.000004714 9 6 0.000002632 -0.000099247 -0.000041211 10 1 0.000006019 -0.000003916 0.000006700 11 6 0.000081973 0.000003893 0.000043498 12 1 -0.000053139 0.000010169 -0.000014057 13 1 0.000005409 0.000001105 0.000003344 14 6 -0.000018565 -0.000050425 0.000020114 15 1 0.000000378 -0.000001420 0.000003276 16 1 0.000005777 0.000002292 -0.000005769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099247 RMS 0.000032037 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061471 RMS 0.000012915 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 --- -0.08729 0.00146 0.00586 0.00660 0.00993 Eigenvalues --- 0.01132 0.01219 0.01697 0.01963 0.02047 Eigenvalues --- 0.02310 0.02463 0.02488 0.02802 0.02903 Eigenvalues --- 0.03423 0.03793 0.04041 0.04062 0.04170 Eigenvalues --- 0.04477 0.05025 0.05608 0.05698 0.08643 Eigenvalues --- 0.10731 0.10909 0.12439 0.22402 0.22428 Eigenvalues --- 0.24374 0.24680 0.26449 0.26859 0.26884 Eigenvalues --- 0.27133 0.27336 0.27743 0.39017 0.54574 Eigenvalues --- 0.54977 0.63951 Eigenvectors required to have negative eigenvalues: R4 R9 R12 R16 D50 1 0.54060 0.54032 0.15180 -0.15121 -0.14984 D54 D6 D26 R3 R8 1 0.14981 0.13704 -0.13703 -0.13117 -0.13113 Angle between quadratic step and forces= 64.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033755 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04457 -0.00001 0.00000 -0.00003 -0.00003 2.04454 R2 2.05132 0.00001 0.00000 0.00009 0.00009 2.05141 R3 2.60741 -0.00006 0.00000 -0.00003 -0.00003 2.60738 R4 3.99662 0.00002 0.00000 -0.00037 -0.00037 3.99626 R5 4.30059 0.00000 0.00000 -0.00072 -0.00072 4.29987 R6 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R7 2.05136 0.00000 0.00000 0.00004 0.00004 2.05141 R8 2.60737 -0.00005 0.00000 0.00001 0.00001 2.60738 R9 3.99667 0.00003 0.00000 -0.00040 -0.00040 3.99627 R10 4.29993 0.00001 0.00000 -0.00006 -0.00006 4.29987 R11 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05918 R12 2.66652 0.00006 0.00000 0.00008 0.00008 2.66661 R13 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R14 2.04622 -0.00001 0.00000 -0.00003 -0.00003 2.04619 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.61111 -0.00004 0.00000 0.00003 0.00003 2.61114 R17 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 R18 2.04614 0.00001 0.00000 0.00005 0.00005 2.04619 A1 1.97839 0.00000 0.00000 0.00023 0.00023 1.97862 A2 2.11097 0.00000 0.00000 0.00015 0.00015 2.11113 A3 1.78226 -0.00003 0.00000 -0.00092 -0.00092 1.78134 A4 2.12546 0.00000 0.00000 -0.00025 -0.00025 2.12521 A5 1.52483 0.00001 0.00000 0.00054 0.00054 1.52537 A6 1.74397 0.00000 0.00000 0.00004 0.00004 1.74401 A7 1.42050 -0.00001 0.00000 -0.00056 -0.00056 1.41994 A8 1.97865 0.00000 0.00000 -0.00004 -0.00004 1.97862 A9 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A10 1.78125 0.00000 0.00000 0.00010 0.00010 1.78134 A11 2.12529 0.00000 0.00000 -0.00009 -0.00009 2.12521 A12 1.52522 0.00000 0.00000 0.00015 0.00015 1.52537 A13 1.74397 0.00000 0.00000 0.00004 0.00004 1.74401 A14 1.42021 0.00000 0.00000 -0.00026 -0.00026 1.41995 A15 2.09677 0.00001 0.00000 0.00008 0.00008 2.09686 A16 2.10698 -0.00001 0.00000 -0.00014 -0.00014 2.10684 A17 2.06543 0.00000 0.00000 0.00002 0.00002 2.06545 A18 2.10698 0.00000 0.00000 -0.00013 -0.00013 2.10684 A19 2.09679 0.00000 0.00000 0.00007 0.00007 2.09686 A20 2.06542 0.00000 0.00000 0.00003 0.00003 2.06545 A21 1.56476 -0.00002 0.00000 -0.00075 -0.00075 1.56401 A22 1.57159 0.00001 0.00000 0.00050 0.00050 1.57209 A23 1.91804 0.00000 0.00000 -0.00014 -0.00014 1.91790 A24 1.99316 0.00000 0.00000 0.00009 0.00009 1.99325 A25 2.11000 0.00000 0.00000 0.00013 0.00013 2.11013 A26 2.10579 0.00000 0.00000 -0.00005 -0.00005 2.10574 A27 1.38480 0.00002 0.00000 0.00070 0.00070 1.38550 A28 1.91784 0.00000 0.00000 0.00006 0.00006 1.91790 A29 1.57164 0.00001 0.00000 0.00044 0.00044 1.57208 A30 1.56412 -0.00001 0.00000 -0.00012 -0.00012 1.56401 A31 2.10582 0.00000 0.00000 -0.00008 -0.00008 2.10574 A32 2.11016 0.00000 0.00000 -0.00003 -0.00003 2.11013 A33 1.99328 0.00000 0.00000 -0.00004 -0.00004 1.99325 A34 1.38552 0.00001 0.00000 -0.00001 -0.00001 1.38551 D1 -1.38577 0.00002 0.00000 0.00084 0.00084 -1.38493 D2 2.14169 0.00001 0.00000 0.00045 0.00045 2.14214 D3 0.39558 0.00000 0.00000 0.00009 0.00009 0.39566 D4 2.97229 -0.00002 0.00000 -0.00070 -0.00070 2.97159 D5 0.01265 -0.00001 0.00000 -0.00046 -0.00046 0.01219 D6 -0.58398 0.00000 0.00000 -0.00027 -0.00027 -0.58425 D7 2.73956 0.00000 0.00000 -0.00003 -0.00003 2.73953 D8 1.04034 0.00001 0.00000 0.00035 0.00035 1.04069 D9 -1.91931 0.00001 0.00000 0.00059 0.00059 -1.91871 D10 1.04936 0.00000 0.00000 0.00035 0.00035 1.04971 D11 -0.94380 0.00000 0.00000 0.00026 0.00026 -0.94354 D12 -3.08799 0.00000 0.00000 0.00014 0.00014 -3.08785 D13 -0.92858 0.00000 0.00000 0.00004 0.00004 -0.92854 D14 -2.92174 0.00000 0.00000 -0.00005 -0.00005 -2.92179 D15 1.21726 -0.00001 0.00000 -0.00017 -0.00017 1.21708 D16 -3.05464 0.00000 0.00000 0.00019 0.00019 -3.05445 D17 1.23538 0.00000 0.00000 0.00011 0.00011 1.23549 D18 -0.90881 -0.00001 0.00000 -0.00001 -0.00001 -0.90882 D19 -0.87110 -0.00001 0.00000 -0.00003 -0.00003 -0.87113 D20 1.38489 0.00000 0.00000 0.00004 0.00004 1.38493 D21 -2.14188 0.00000 0.00000 -0.00026 -0.00026 -2.14214 D22 -0.39554 0.00000 0.00000 -0.00012 -0.00012 -0.39566 D23 -0.01193 -0.00001 0.00000 -0.00026 -0.00026 -0.01219 D24 -2.97159 0.00000 0.00000 0.00000 0.00000 -2.97159 D25 -2.73960 -0.00001 0.00000 0.00007 0.00007 -2.73953 D26 0.58392 0.00000 0.00000 0.00033 0.00033 0.58425 D27 1.91882 0.00000 0.00000 -0.00011 -0.00011 1.91872 D28 -1.04084 0.00001 0.00000 0.00015 0.00015 -1.04069 D29 3.08748 0.00001 0.00000 0.00037 0.00037 3.08785 D30 0.94328 0.00000 0.00000 0.00026 0.00026 0.94354 D31 -1.05001 0.00000 0.00000 0.00030 0.00030 -1.04971 D32 -1.21746 0.00001 0.00000 0.00037 0.00037 -1.21709 D33 2.92153 0.00000 0.00000 0.00026 0.00026 2.92178 D34 0.92824 0.00000 0.00000 0.00030 0.00030 0.92854 D35 0.90851 0.00001 0.00000 0.00031 0.00031 0.90882 D36 -1.23569 0.00000 0.00000 0.00020 0.00020 -1.23549 D37 3.05421 0.00000 0.00000 0.00023 0.00023 3.05444 D38 0.87091 0.00000 0.00000 0.00022 0.00022 0.87113 D39 0.00039 -0.00001 0.00000 -0.00039 -0.00039 0.00000 D40 2.96324 -0.00001 0.00000 -0.00062 -0.00062 2.96261 D41 -2.96247 0.00000 0.00000 -0.00015 -0.00015 -2.96261 D42 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D43 0.39873 0.00000 0.00000 0.00003 0.00003 0.39876 D44 1.96768 0.00000 0.00000 0.00024 0.00024 1.96792 D45 -1.57592 0.00002 0.00000 0.00065 0.00065 -1.57527 D46 0.00024 0.00000 0.00000 -0.00023 -0.00023 0.00000 D47 1.78814 0.00001 0.00000 0.00033 0.00033 1.78847 D48 -1.78032 0.00001 0.00000 -0.00011 -0.00011 -1.78043 D49 1.78164 -0.00002 0.00000 -0.00122 -0.00122 1.78043 D50 -2.71363 -0.00001 0.00000 -0.00066 -0.00066 -2.71429 D51 0.00109 -0.00001 0.00000 -0.00109 -0.00109 0.00000 D52 -1.78773 -0.00001 0.00000 -0.00074 -0.00074 -1.78847 D53 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D54 2.71490 0.00000 0.00000 -0.00061 -0.00061 2.71429 D55 -0.39865 0.00000 0.00000 -0.00011 -0.00011 -0.39876 D56 1.57540 0.00000 0.00000 -0.00013 -0.00013 1.57527 D57 -1.96737 0.00000 0.00000 -0.00055 -0.00055 -1.96792 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001722 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-1.059372D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0855 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3798 -DE/DX = -0.0001 ! ! R4 R(1,11) 2.1149 -DE/DX = 0.0 ! ! R5 R(3,12) 2.2758 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0819 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0855 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3798 -DE/DX = 0.0 ! ! R9 R(4,14) 2.1149 -DE/DX = 0.0 ! ! R10 R(6,16) 2.2754 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0897 -DE/DX = 0.0 ! ! R12 R(7,9) 1.4111 -DE/DX = 0.0001 ! ! R13 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3533 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.9499 -DE/DX = 0.0 ! ! A3 A(2,1,11) 102.1161 -DE/DX = 0.0 ! ! A4 A(3,1,9) 121.7797 -DE/DX = 0.0 ! ! A5 A(3,1,11) 87.3663 -DE/DX = 0.0 ! ! A6 A(9,1,11) 99.9224 -DE/DX = 0.0 ! ! A7 A(1,3,12) 81.3888 -DE/DX = 0.0 ! ! A8 A(5,4,6) 113.3684 -DE/DX = 0.0 ! ! A9 A(5,4,7) 120.9581 -DE/DX = 0.0 ! ! A10 A(5,4,14) 102.0578 -DE/DX = 0.0 ! ! A11 A(6,4,7) 121.7704 -DE/DX = 0.0 ! ! A12 A(6,4,14) 87.3889 -DE/DX = 0.0 ! ! A13 A(7,4,14) 99.9221 -DE/DX = 0.0 ! ! A14 A(4,6,16) 81.3719 -DE/DX = 0.0 ! ! A15 A(4,7,8) 120.1362 -DE/DX = 0.0 ! ! A16 A(4,7,9) 120.7213 -DE/DX = 0.0 ! ! A17 A(8,7,9) 118.3407 -DE/DX = 0.0 ! ! A18 A(1,9,7) 120.7209 -DE/DX = 0.0 ! ! A19 A(1,9,10) 120.1371 -DE/DX = 0.0 ! ! A20 A(7,9,10) 118.3401 -DE/DX = 0.0 ! ! A21 A(1,11,12) 89.6539 -DE/DX = 0.0 ! ! A22 A(1,11,13) 90.0455 -DE/DX = 0.0 ! ! A23 A(1,11,14) 109.8956 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.1997 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.8938 -DE/DX = 0.0 ! ! A26 A(13,11,14) 120.653 -DE/DX = 0.0 ! ! A27 A(3,12,11) 79.3433 -DE/DX = 0.0 ! ! A28 A(4,14,11) 109.8841 -DE/DX = 0.0 ! ! A29 A(4,14,15) 90.0484 -DE/DX = 0.0 ! ! A30 A(4,14,16) 89.6177 -DE/DX = 0.0 ! ! A31 A(11,14,15) 120.6548 -DE/DX = 0.0 ! ! A32 A(11,14,16) 120.9035 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.2067 -DE/DX = 0.0 ! ! A34 A(6,16,14) 79.3843 -DE/DX = 0.0 ! ! D1 D(2,1,3,12) -79.3989 -DE/DX = 0.0 ! ! D2 D(9,1,3,12) 122.7099 -DE/DX = 0.0 ! ! D3 D(11,1,3,12) 22.665 -DE/DX = 0.0 ! ! D4 D(2,1,9,7) 170.2998 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) 0.7246 -DE/DX = 0.0 ! ! D6 D(3,1,9,7) -33.4598 -DE/DX = 0.0 ! ! D7 D(3,1,9,10) 156.9651 -DE/DX = 0.0 ! ! D8 D(11,1,9,7) 59.607 -DE/DX = 0.0 ! ! D9 D(11,1,9,10) -109.9681 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) 60.124 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) -54.0759 -DE/DX = 0.0 ! ! D12 D(2,1,11,14) -176.929 -DE/DX = 0.0 ! ! D13 D(3,1,11,12) -53.2034 -DE/DX = 0.0 ! ! D14 D(3,1,11,13) -167.4033 -DE/DX = 0.0 ! ! D15 D(3,1,11,14) 69.7436 -DE/DX = 0.0 ! ! D16 D(9,1,11,12) -175.0179 -DE/DX = 0.0 ! ! D17 D(9,1,11,13) 70.7822 -DE/DX = 0.0 ! ! D18 D(9,1,11,14) -52.0709 -DE/DX = 0.0 ! ! D19 D(1,3,12,11) -49.9105 -DE/DX = 0.0 ! ! D20 D(5,4,6,16) 79.3481 -DE/DX = 0.0 ! ! D21 D(7,4,6,16) -122.7207 -DE/DX = 0.0 ! ! D22 D(14,4,6,16) -22.6627 -DE/DX = 0.0 ! ! D23 D(5,4,7,8) -0.6834 -DE/DX = 0.0 ! ! D24 D(5,4,7,9) -170.2595 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) -156.9678 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) 33.4561 -DE/DX = 0.0 ! ! D27 D(14,4,7,8) 109.9406 -DE/DX = 0.0 ! ! D28 D(14,4,7,9) -59.6356 -DE/DX = 0.0 ! ! D29 D(5,4,14,11) 176.8996 -DE/DX = 0.0 ! ! D30 D(5,4,14,15) 54.046 -DE/DX = 0.0 ! ! D31 D(5,4,14,16) -60.1609 -DE/DX = 0.0 ! ! D32 D(6,4,14,11) -69.7551 -DE/DX = 0.0 ! ! D33 D(6,4,14,15) 167.3913 -DE/DX = 0.0 ! ! D34 D(6,4,14,16) 53.1843 -DE/DX = 0.0 ! ! D35 D(7,4,14,11) 52.0538 -DE/DX = 0.0 ! ! D36 D(7,4,14,15) -70.7998 -DE/DX = 0.0 ! ! D37 D(7,4,14,16) 174.9933 -DE/DX = 0.0 ! ! D38 D(4,6,16,14) 49.8996 -DE/DX = 0.0 ! ! D39 D(4,7,9,1) 0.0225 -DE/DX = 0.0 ! ! D40 D(4,7,9,10) 169.7811 -DE/DX = 0.0 ! ! D41 D(8,7,9,1) -169.7369 -DE/DX = 0.0 ! ! D42 D(8,7,9,10) 0.0217 -DE/DX = 0.0 ! ! D43 D(1,11,12,3) 22.8455 -DE/DX = 0.0 ! ! D44 D(13,11,12,3) 112.7399 -DE/DX = 0.0 ! ! D45 D(14,11,12,3) -90.2938 -DE/DX = 0.0 ! ! D46 D(1,11,14,4) 0.0135 -DE/DX = 0.0 ! ! D47 D(1,11,14,15) 102.453 -DE/DX = 0.0 ! ! D48 D(1,11,14,16) -102.0047 -DE/DX = 0.0 ! ! D49 D(12,11,14,4) 102.0807 -DE/DX = 0.0 ! ! D50 D(12,11,14,15) -155.4797 -DE/DX = 0.0 ! ! D51 D(12,11,14,16) 0.0626 -DE/DX = 0.0 ! ! D52 D(13,11,14,4) -102.4294 -DE/DX = 0.0 ! ! D53 D(13,11,14,15) 0.0101 -DE/DX = 0.0 ! ! D54 D(13,11,14,16) 155.5524 -DE/DX = 0.0 ! ! D55 D(4,14,16,6) -22.8409 -DE/DX = 0.0 ! ! D56 D(11,14,16,6) 90.2636 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 13:53:04 2017.