Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5296. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\u nfrozen-PM6-TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.21422 -1.44985 0.5176 H 0.03811 -2.49869 0.42755 H 0.09725 -1.01354 1.46185 C -1.14693 -0.86867 -0.28746 H -1.64769 -1.44353 -1.06631 C -1.34042 0.55212 -0.29243 H -1.9766 0.96595 -1.07505 C -0.60392 1.3673 0.51013 H -0.17256 1.03619 1.44878 H -0.63006 2.44367 0.40711 C 1.39294 0.85303 -0.25674 H 1.11214 1.38977 -1.15403 H 1.78566 1.48092 0.53207 C 1.55604 -0.4988 -0.25171 H 2.10524 -1.00348 0.5338 H 1.42765 -1.088 -1.15213 Add virtual bond connecting atoms C11 and C8 Dist= 4.16D+00. Add virtual bond connecting atoms H13 and H9 Dist= 4.17D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.07D+00. Add virtual bond connecting atoms C14 and H3 Dist= 4.36D+00. Add virtual bond connecting atoms H15 and H3 Dist= 4.18D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0825 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0858 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3623 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1518 calculate D2E/DX2 analytically ! ! R5 R(3,14) 2.3085 calculate D2E/DX2 analytically ! ! R6 R(3,15) 2.2121 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4339 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3605 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0848 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0816 calculate D2E/DX2 analytically ! ! R13 R(8,11) 2.2 calculate D2E/DX2 analytically ! ! R14 R(9,13) 2.2074 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0826 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.082 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3616 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0832 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0837 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2534 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.5864 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 101.9308 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 122.6075 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 99.406 calculate D2E/DX2 analytically ! ! A6 A(1,3,15) 84.1095 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.7883 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.1414 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.2677 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 117.2168 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.2379 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.7919 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 122.8739 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 121.8033 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 98.376 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3139 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 82.492 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 102.7894 calculate D2E/DX2 analytically ! ! A19 A(8,9,13) 86.0964 calculate D2E/DX2 analytically ! ! A20 A(8,11,12) 86.4221 calculate D2E/DX2 analytically ! ! A21 A(8,11,13) 86.5415 calculate D2E/DX2 analytically ! ! A22 A(8,11,14) 109.847 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.247 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 121.7579 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 122.0029 calculate D2E/DX2 analytically ! ! A26 A(9,13,11) 82.1752 calculate D2E/DX2 analytically ! ! A27 A(1,14,11) 109.973 calculate D2E/DX2 analytically ! ! A28 A(1,14,15) 87.2446 calculate D2E/DX2 analytically ! ! A29 A(1,14,16) 87.6668 calculate D2E/DX2 analytically ! ! A30 A(3,14,11) 98.5353 calculate D2E/DX2 analytically ! ! A31 A(3,14,16) 114.8755 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 121.733 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 121.5014 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1594 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,15) 77.259 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,15) -120.6304 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) -1.6377 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) -171.0981 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -162.2893 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 28.2504 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) 108.7181 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) -60.7422 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,11) 177.8546 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,15) -59.2725 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,16) 55.0612 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,11) 52.5694 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,15) 175.4423 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,16) -70.224 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,15) -122.2391 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 169.8431 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.2885 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0254 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -170.1061 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -26.8696 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 170.3383 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,11) 59.5702 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 163.3501 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 0.5579 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) -110.2101 calculate D2E/DX2 analytically ! ! D26 D(6,8,9,13) 117.9638 calculate D2E/DX2 analytically ! ! D27 D(10,8,9,13) -77.9253 calculate D2E/DX2 analytically ! ! D28 D(11,8,9,13) 22.8137 calculate D2E/DX2 analytically ! ! D29 D(6,8,11,12) 70.8961 calculate D2E/DX2 analytically ! ! D30 D(6,8,11,13) -174.5215 calculate D2E/DX2 analytically ! ! D31 D(6,8,11,14) -51.6578 calculate D2E/DX2 analytically ! ! D32 D(9,8,11,12) -166.829 calculate D2E/DX2 analytically ! ! D33 D(9,8,11,13) -52.2465 calculate D2E/DX2 analytically ! ! D34 D(9,8,11,14) 70.6172 calculate D2E/DX2 analytically ! ! D35 D(10,8,11,12) -54.5306 calculate D2E/DX2 analytically ! ! D36 D(10,8,11,13) 60.0518 calculate D2E/DX2 analytically ! ! D37 D(10,8,11,14) -177.0845 calculate D2E/DX2 analytically ! ! D38 D(8,9,13,11) -52.0895 calculate D2E/DX2 analytically ! ! D39 D(8,11,13,9) 22.8823 calculate D2E/DX2 analytically ! ! D40 D(12,11,13,9) 107.3856 calculate D2E/DX2 analytically ! ! D41 D(14,11,13,9) -88.4218 calculate D2E/DX2 analytically ! ! D42 D(8,11,14,1) -0.4416 calculate D2E/DX2 analytically ! ! D43 D(8,11,14,3) -26.7596 calculate D2E/DX2 analytically ! ! D44 D(8,11,14,15) -99.9163 calculate D2E/DX2 analytically ! ! D45 D(8,11,14,16) 99.4581 calculate D2E/DX2 analytically ! ! D46 D(12,11,14,1) -98.8022 calculate D2E/DX2 analytically ! ! D47 D(12,11,14,3) -125.1202 calculate D2E/DX2 analytically ! ! D48 D(12,11,14,15) 161.723 calculate D2E/DX2 analytically ! ! D49 D(12,11,14,16) 1.0975 calculate D2E/DX2 analytically ! ! D50 D(13,11,14,1) 98.182 calculate D2E/DX2 analytically ! ! D51 D(13,11,14,3) 71.864 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,15) -1.2927 calculate D2E/DX2 analytically ! ! D53 D(13,11,14,16) -161.9183 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214217 -1.449853 0.517598 2 1 0 0.038113 -2.498693 0.427552 3 1 0 0.097251 -1.013545 1.461854 4 6 0 -1.146933 -0.868669 -0.287458 5 1 0 -1.647694 -1.443527 -1.066310 6 6 0 -1.340422 0.552115 -0.292427 7 1 0 -1.976596 0.965945 -1.075048 8 6 0 -0.603923 1.367301 0.510125 9 1 0 -0.172556 1.036193 1.448782 10 1 0 -0.630063 2.443667 0.407113 11 6 0 1.392936 0.853028 -0.256737 12 1 0 1.112143 1.389767 -1.154031 13 1 0 1.785660 1.480918 0.532069 14 6 0 1.556035 -0.498797 -0.251710 15 1 0 2.105239 -1.003478 0.533799 16 1 0 1.427652 -1.087995 -1.152126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082517 0.000000 3 H 1.085816 1.810785 0.000000 4 C 1.362296 2.138353 2.151529 0.000000 5 H 2.136273 2.487357 3.101827 1.089878 0.000000 6 C 2.435642 3.424348 2.756029 1.433907 2.162382 7 H 3.388005 4.280254 3.828197 2.162047 2.431832 8 C 2.843991 3.919814 2.658169 2.435274 3.387530 9 H 2.655045 3.685473 2.067460 2.755438 3.827627 10 H 3.917223 4.987364 3.686974 3.423617 4.279816 11 C 2.913039 3.679379 2.848938 3.068570 3.895511 12 H 3.552044 4.333020 3.694424 3.309820 3.956255 13 H 3.548117 4.347660 3.152391 3.846074 4.784884 14 C 2.151775 2.600974 2.308532 2.728391 3.438018 15 H 2.362073 2.553422 2.212104 3.356972 4.103474 16 H 2.369526 2.533036 2.934008 2.724746 3.097018 6 7 8 9 10 6 C 0.000000 7 H 1.090169 0.000000 8 C 1.360533 2.134969 0.000000 9 H 2.151755 3.103097 1.084798 0.000000 10 H 2.138208 2.488697 1.081600 1.809798 0.000000 11 C 2.750103 3.469312 2.200000 2.322307 2.657697 12 H 2.731135 3.118681 2.390565 2.924056 2.565766 13 H 3.363756 4.123420 2.392383 2.207431 2.603501 14 C 3.081483 3.911884 2.954341 2.869825 3.724402 15 H 3.869767 4.809199 3.600099 3.191520 4.402356 16 H 3.330357 3.976621 3.594281 3.719887 4.374706 11 12 13 14 15 11 C 0.000000 12 H 1.082622 0.000000 13 H 1.081986 1.817929 0.000000 14 C 1.361638 2.139602 2.141567 0.000000 15 H 2.139845 3.092350 2.504867 1.083214 0.000000 16 H 2.137872 2.497770 3.092571 1.083691 1.818959 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 0.214218 1.449853 0.517598 2 1 0 -0.038111 2.498693 0.427552 3 1 0 -0.097250 1.013545 1.461854 4 6 0 1.146934 0.868668 -0.287458 5 1 0 1.647695 1.443526 -1.066310 6 6 0 1.340422 -0.552116 -0.292427 7 1 0 1.976595 -0.965947 -1.075048 8 6 0 0.603922 -1.367301 0.510125 9 1 0 0.172555 -1.036193 1.448782 10 1 0 0.630061 -2.443667 0.407113 11 6 0 -1.392937 -0.853027 -0.256737 12 1 0 -1.112144 -1.389766 -1.154031 13 1 0 -1.785661 -1.480916 0.532069 14 6 0 -1.556034 0.498798 -0.251710 15 1 0 -2.105238 1.003480 0.533799 16 1 0 -1.427651 1.087996 -1.152126 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3610809 3.8058687 2.4221093 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.404814024854 2.739824836937 0.978118466929 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 -0.072018865581 4.721845604263 0.807956187568 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 -0.183775903433 1.915322713578 2.762503706263 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.167390880018 1.641544728183 -0.543216894707 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.113692962362 2.727868099596 -2.015033872757 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.533029790548 -1.043348240279 -0.552606943861 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 3.735223750814 -1.825374639822 -2.031546299706 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 1.141247058486 -2.583825330612 0.963996543538 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.326082103870 -1.958121189105 2.737801206254 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 1.190642750186 -4.617862331846 0.769332075137 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 -2.632268741654 -1.611986957587 -0.485162618179 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 -2.101647743983 -2.626277128797 -2.180802538860 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 -3.374410567973 -2.798526460871 1.005464693798 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 -2.940478987086 0.942592337084 -0.475662964909 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 -3.978323317914 1.896302104174 1.008733920008 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -2.697869319346 2.056014986468 -2.177202610577 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 143.8236765532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110460855852 A.U. after 14 cycles NFock= 13 Conv=0.52D-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=1.64D-02 Max=1.19D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.78D-03 Max=2.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.92D-04 Max=5.27D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.28D-05 Max=8.10D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.50D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.69D-06 Max=2.12D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=4.63D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=1.01D-07 Max=9.78D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 11 RMS=1.88D-08 Max=1.52D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=1.55D-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 -- -1.05928 -0.95651 -0.93194 -0.80528 -0.75240 Alpha occ. eigenvalues -- -0.65920 -0.62053 -0.58888 -0.53512 -0.51454 Alpha occ. eigenvalues -- -0.50599 -0.46105 -0.45721 -0.43951 -0.42885 Alpha occ. eigenvalues -- -0.33449 -0.32935 Alpha virt. eigenvalues -- 0.01638 0.03618 0.09430 0.17879 0.19500 Alpha virt. eigenvalues -- 0.20997 0.21427 0.21673 0.21961 0.22256 Alpha virt. eigenvalues -- 0.22870 0.23645 0.23665 0.23907 0.24590 Alpha virt. eigenvalues -- 0.24606 0.24911 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05928 -0.95651 -0.93194 -0.80528 -0.75240 1 1 C 1S 0.35566 -0.07609 0.47386 0.36006 -0.03903 2 1PX 0.05256 -0.11572 0.06314 -0.08022 -0.16173 3 1PY -0.09280 0.02660 0.01299 0.07608 0.00551 4 1PZ -0.06103 0.03601 -0.06516 0.12427 0.05460 5 2 H 1S 0.12345 -0.00924 0.22343 0.21432 0.01082 6 3 H 1S 0.16498 0.00039 0.17151 0.23433 0.03922 7 4 C 1S 0.41847 -0.28201 0.30988 -0.28061 -0.17401 8 1PX -0.08137 -0.02605 -0.10933 -0.17389 0.00113 9 1PY -0.07103 0.06887 0.19043 0.17908 -0.11725 10 1PZ 0.06251 -0.01173 0.06968 0.18189 -0.01317 11 5 H 1S 0.13857 -0.11357 0.14149 -0.19331 -0.10996 12 6 C 1S 0.41571 -0.31470 -0.28395 -0.27368 0.18198 13 1PX -0.09561 0.00052 0.05564 -0.11936 0.03715 14 1PY 0.04859 -0.04925 0.21860 -0.22505 -0.10808 15 1PZ 0.06234 -0.01985 -0.06783 0.18155 0.00116 16 7 H 1S 0.13742 -0.12816 -0.13021 -0.18960 0.11938 17 8 C 1S 0.34749 -0.13202 -0.46558 0.36512 0.02685 18 1PX 0.02688 -0.10573 -0.05233 -0.05450 0.15278 19 1PY 0.10455 -0.05708 -0.00184 -0.09440 0.04479 20 1PZ -0.05976 0.04450 0.06255 0.12068 -0.06346 21 9 H 1S 0.16187 -0.01988 -0.17234 0.23483 -0.05244 22 10 H 1S 0.11938 -0.03560 -0.22092 0.21615 -0.01391 23 11 C 1S 0.27579 0.50284 -0.13935 -0.12827 -0.40761 24 1PX 0.03578 -0.05707 -0.03396 0.05697 -0.01071 25 1PY 0.07147 0.14873 0.06480 -0.06876 0.28713 26 1PZ 0.01263 -0.00270 -0.00843 0.05794 -0.00123 27 12 H 1S 0.11864 0.18878 -0.08963 -0.05786 -0.27379 28 13 H 1S 0.11347 0.20243 -0.08737 -0.01631 -0.29229 29 14 C 1S 0.28042 0.51534 0.07615 -0.11300 0.40843 30 1PX 0.05293 -0.01945 0.02296 0.03864 -0.06452 31 1PY -0.05767 -0.14911 0.09265 0.09094 0.27905 32 1PZ 0.01275 -0.00309 0.01099 0.06028 -0.00010 33 15 H 1S 0.11581 0.21151 0.06168 -0.00616 0.29142 34 16 H 1S 0.12099 0.19789 0.06529 -0.04915 0.27390 6 7 8 9 10 O O O O O Eigenvalues -- -0.65920 -0.62053 -0.58888 -0.53512 -0.51454 1 1 C 1S -0.24177 0.06397 -0.01110 -0.00435 0.03989 2 1PX 0.16823 -0.02431 -0.09565 -0.25834 -0.00305 3 1PY -0.09418 0.35269 0.08850 0.01628 -0.00325 4 1PZ -0.25598 -0.15147 0.15036 0.28979 0.17477 5 2 H 1S -0.18860 0.26614 0.06022 0.04271 0.00208 6 3 H 1S -0.24572 -0.14997 0.09977 0.22942 0.13231 7 4 C 1S 0.27850 -0.00541 0.02821 -0.01904 -0.00898 8 1PX 0.04757 0.08202 0.20428 0.20289 0.11947 9 1PY 0.16962 0.31639 -0.00817 -0.25882 0.03476 10 1PZ -0.12238 -0.22689 -0.14401 -0.18113 -0.03550 11 5 H 1S 0.25792 0.23662 0.14492 0.05595 0.07007 12 6 C 1S -0.27791 -0.00040 0.02171 -0.01542 -0.02315 13 1PX -0.09058 0.16486 0.18978 0.12491 0.16126 14 1PY 0.14488 -0.28361 0.06651 0.30359 0.00108 15 1PZ 0.11821 -0.23201 -0.14040 -0.17839 -0.08966 16 7 H 1S -0.25375 0.24168 0.13765 0.05769 0.10563 17 8 C 1S 0.24318 0.05881 -0.00592 -0.00426 0.02634 18 1PX -0.13881 0.07066 -0.07038 -0.24605 -0.00778 19 1PY -0.14467 -0.34073 -0.11459 -0.07696 -0.12321 20 1PZ 0.24847 -0.15873 0.15084 0.29253 0.14561 21 9 H 1S 0.24112 -0.15367 0.10279 0.23436 0.08462 22 10 H 1S 0.19449 0.26056 0.06435 0.03597 0.08798 23 11 C 1S -0.14503 0.01976 -0.00425 -0.02368 0.01184 24 1PX 0.01228 0.00579 -0.18433 0.14732 0.02616 25 1PY 0.10249 -0.08332 -0.06896 -0.19182 0.56281 26 1PZ 0.03727 -0.13734 0.43130 -0.21555 -0.04761 27 12 H 1S -0.12061 0.11920 -0.24280 0.20319 -0.16750 28 13 H 1S -0.08165 -0.02337 0.28055 -0.06386 -0.26251 29 14 C 1S 0.14728 0.00882 -0.00355 -0.02363 0.01567 30 1PX -0.03815 -0.01167 -0.19711 0.09506 0.16322 31 1PY 0.09318 0.07679 0.02029 0.22274 -0.53893 32 1PZ -0.05164 -0.13638 0.43227 -0.21091 -0.03846 33 15 H 1S 0.07534 -0.03027 0.28218 -0.06254 -0.25453 34 16 H 1S 0.12848 0.11238 -0.24298 0.20043 -0.17440 11 12 13 14 15 O O O O O Eigenvalues -- -0.50599 -0.46105 -0.45721 -0.43951 -0.42885 1 1 C 1S -0.04680 -0.04546 0.00143 0.00722 0.00304 2 1PX -0.14442 -0.08731 0.32086 0.00982 0.10013 3 1PY 0.47285 -0.06416 0.02211 0.33295 0.07964 4 1PZ -0.06740 0.32499 0.21529 -0.05640 -0.21028 5 2 H 1S 0.34409 -0.08095 -0.05613 0.27454 0.05998 6 3 H 1S -0.15573 0.22792 0.06115 -0.17338 -0.17151 7 4 C 1S -0.05907 0.07581 0.01836 0.04906 -0.02072 8 1PX 0.17059 0.26309 0.27146 0.06673 -0.12250 9 1PY 0.03945 0.06726 0.17148 -0.40799 -0.00124 10 1PZ -0.22140 -0.18496 0.30286 0.17630 0.12811 11 5 H 1S 0.15704 0.27754 0.01202 -0.23210 -0.14259 12 6 C 1S 0.05544 -0.07067 0.02839 0.05008 0.02039 13 1PX -0.13433 -0.21871 0.34979 -0.04121 0.11920 14 1PY -0.01513 -0.01876 -0.09107 0.41046 0.01772 15 1PZ 0.21485 0.23491 0.25791 0.16981 -0.13008 16 7 H 1S -0.13594 -0.27496 0.06233 -0.22445 0.14913 17 8 C 1S 0.05494 0.04471 -0.00492 0.00672 -0.00307 18 1PX 0.02075 0.15276 0.28342 0.08678 -0.11743 19 1PY 0.48193 -0.02819 0.06196 -0.31452 0.05852 20 1PZ 0.11168 -0.28756 0.25943 -0.05413 0.21072 21 9 H 1S 0.18094 -0.21848 0.09213 -0.16759 0.17365 22 10 H 1S -0.33508 0.07291 -0.06618 0.27010 -0.06812 23 11 C 1S 0.01880 0.00507 0.01774 0.00707 -0.00312 24 1PX 0.00450 0.07365 -0.30143 -0.15445 0.16480 25 1PY 0.07100 -0.00144 -0.08675 0.05673 0.02498 26 1PZ 0.03131 -0.26776 -0.16363 -0.03771 -0.38969 27 12 H 1S -0.04382 0.19674 0.06921 -0.02570 0.28774 28 13 H 1S -0.00664 -0.18381 0.03876 -0.00386 -0.29650 29 14 C 1S -0.01496 -0.00194 0.01815 0.00371 0.00302 30 1PX 0.01496 -0.12734 -0.30447 -0.14078 -0.16754 31 1PY -0.07292 -0.01344 0.01569 -0.09336 -0.01959 32 1PZ -0.04106 0.23014 -0.21187 -0.03168 0.39063 33 15 H 1S -0.05781 0.18809 0.01066 0.00222 0.29729 34 16 H 1S -0.00219 -0.17644 0.10841 -0.03116 -0.28964 16 17 18 19 20 O O V V V Eigenvalues -- -0.33449 -0.32935 0.01638 0.03618 0.09430 1 1 C 1S -0.00442 -0.07186 -0.06248 -0.02012 0.04139 2 1PX -0.24129 0.37091 0.45340 -0.02094 -0.33834 3 1PY -0.08771 0.19196 0.18582 0.00504 -0.13378 4 1PZ -0.19742 0.19399 0.29752 -0.01903 -0.19461 5 2 H 1S -0.01303 0.03414 0.00767 -0.00218 0.01930 6 3 H 1S -0.05947 -0.07150 0.02076 -0.06209 -0.01368 7 4 C 1S 0.00473 0.00481 -0.00668 0.01615 0.05298 8 1PX 0.06056 0.38733 -0.29042 0.28538 0.32077 9 1PY -0.00864 0.08660 -0.08784 0.03732 0.04432 10 1PZ 0.01078 0.37207 -0.25526 0.23024 0.29835 11 5 H 1S 0.02100 -0.04077 -0.02608 -0.01155 -0.00300 12 6 C 1S 0.00441 0.00335 -0.00458 -0.01666 -0.05171 13 1PX 0.40071 0.01679 -0.25015 -0.34019 -0.31819 14 1PY 0.02229 0.01961 0.01461 -0.03663 -0.04267 15 1PZ 0.37294 -0.02393 -0.21225 -0.27704 -0.29277 16 7 H 1S -0.04076 0.02462 -0.02749 0.00545 0.00491 17 8 C 1S -0.06594 0.00012 -0.06025 0.00822 -0.03521 18 1PX 0.39903 -0.29048 0.48068 0.12318 0.34308 19 1PY -0.09020 0.02900 -0.06355 -0.00263 -0.03928 20 1PZ 0.18596 -0.21476 0.29394 0.08514 0.18628 21 9 H 1S -0.07517 -0.04948 0.00663 0.06112 0.01366 22 10 H 1S 0.03658 -0.01333 0.00565 -0.00085 -0.01881 23 11 C 1S 0.07134 0.01617 0.03567 -0.04588 0.04278 24 1PX 0.27543 0.47295 0.21877 -0.50636 0.33961 25 1PY -0.05227 0.02143 -0.00852 -0.01225 0.00186 26 1PZ 0.08143 0.20196 0.09000 -0.20017 0.13943 27 12 H 1S 0.06692 -0.02902 0.03114 0.02998 0.00013 28 13 H 1S 0.03551 -0.01537 0.03592 0.03934 0.00179 29 14 C 1S 0.02513 0.07452 0.02583 0.05909 -0.04930 30 1PX 0.47076 0.21952 0.09049 0.52072 -0.34091 31 1PY 0.10270 0.10915 0.03570 0.12324 -0.08481 32 1PZ 0.20533 0.06990 0.04207 0.21321 -0.14531 33 15 H 1S -0.01410 0.03920 0.04710 -0.03478 -0.00415 34 16 H 1S -0.02734 0.06844 0.03929 -0.02531 -0.00203 21 22 23 24 25 V V V V V Eigenvalues -- 0.17879 0.19500 0.20997 0.21427 0.21673 1 1 C 1S -0.01873 -0.11114 -0.02738 0.04323 0.14858 2 1PX -0.12569 -0.21085 -0.02037 -0.01294 0.18188 3 1PY 0.18522 0.01307 0.04940 0.01274 -0.41030 4 1PZ 0.00501 0.31443 -0.01311 0.03047 0.02173 5 2 H 1S -0.24609 0.06619 -0.03277 -0.04313 0.31317 6 3 H 1S 0.08292 -0.24870 0.04128 -0.05048 -0.24621 7 4 C 1S -0.19484 0.03663 0.03480 -0.00720 -0.25875 8 1PX -0.10860 -0.28190 -0.01161 -0.01954 0.12752 9 1PY 0.57092 -0.00453 0.02201 -0.01901 -0.12595 10 1PZ 0.03395 0.29540 0.01067 0.00816 -0.10865 11 5 H 1S -0.08779 0.34223 -0.02268 0.03368 0.12543 12 6 C 1S 0.19779 0.02714 0.03239 0.01999 -0.22960 13 1PX -0.05280 -0.26565 -0.00446 0.01951 0.07651 14 1PY 0.57712 -0.07682 -0.02340 -0.02077 0.16439 15 1PZ -0.02620 0.29430 0.00894 -0.00428 -0.09998 16 7 H 1S 0.09004 0.34356 -0.02199 -0.04039 0.11699 17 8 C 1S 0.01796 -0.10754 -0.02623 -0.04394 0.13547 18 1PX 0.06892 -0.19622 -0.00433 0.00662 0.05718 19 1PY 0.20592 -0.07230 -0.05093 -0.01016 0.42695 20 1PZ 0.00111 0.30444 -0.01540 -0.02870 0.03227 21 9 H 1S -0.08500 -0.24189 0.04157 0.05846 -0.24198 22 10 H 1S 0.24235 0.06044 -0.03176 0.01868 0.31068 23 11 C 1S 0.00643 0.00728 -0.02471 0.14008 0.02166 24 1PX -0.00160 0.00673 0.15998 -0.01111 0.00920 25 1PY 0.00917 -0.00489 0.03960 0.61308 -0.00034 26 1PZ 0.00125 -0.00533 -0.39246 0.01640 -0.05265 27 12 H 1S 0.00058 -0.01438 -0.36248 0.20427 -0.06733 28 13 H 1S 0.00390 0.00327 0.40554 0.21454 0.04020 29 14 C 1S -0.00545 0.00683 -0.02535 -0.13058 0.01528 30 1PX -0.00128 0.00675 0.17324 -0.13991 0.00067 31 1PY 0.00972 0.00537 -0.00241 0.60399 0.03345 32 1PZ -0.00028 -0.00575 -0.40391 -0.01667 -0.05645 33 15 H 1S -0.00600 0.00381 0.41874 -0.22146 0.03024 34 16 H 1S -0.00059 -0.01321 -0.36841 -0.21576 -0.08053 26 27 28 29 30 V V V V V Eigenvalues -- 0.21961 0.22256 0.22870 0.23645 0.23665 1 1 C 1S 0.19480 -0.16100 0.42201 0.13138 0.14099 2 1PX 0.25073 -0.00074 -0.06663 -0.06557 -0.04878 3 1PY -0.02394 0.14014 0.12452 0.26510 0.24274 4 1PZ -0.34921 -0.12420 0.13611 -0.03174 -0.00590 5 2 H 1S -0.11010 -0.02117 -0.39202 -0.33046 -0.28907 6 3 H 1S 0.22020 0.29777 -0.33042 0.00352 -0.01571 7 4 C 1S -0.32556 0.34797 -0.00296 0.03807 0.10191 8 1PX 0.24942 0.12047 0.08186 -0.05377 0.00208 9 1PY -0.04921 -0.02607 -0.04070 -0.22377 -0.17428 10 1PZ -0.18507 -0.15891 -0.10122 0.12548 0.02405 11 5 H 1S 0.04496 -0.40925 -0.06879 0.17211 0.02534 12 6 C 1S 0.33139 -0.36193 -0.03150 -0.06386 -0.12418 13 1PX -0.23708 -0.11168 0.06643 0.10530 0.03199 14 1PY -0.11980 -0.05008 0.03836 -0.18255 -0.15479 15 1PZ 0.19902 0.16280 -0.09214 -0.11768 -0.01064 16 7 H 1S -0.03500 0.42494 -0.05024 -0.14091 0.00828 17 8 C 1S -0.20137 0.15048 0.40396 -0.13316 -0.17030 18 1PX -0.23905 -0.03203 -0.03812 0.00486 0.00174 19 1PY -0.11588 0.14905 -0.10548 0.27819 0.25513 20 1PZ 0.34962 0.11237 0.13249 0.01511 -0.01733 21 9 H 1S -0.21189 -0.28601 -0.32940 0.01182 0.05429 22 10 H 1S 0.09350 0.04037 -0.35345 0.33426 0.31462 23 11 C 1S 0.00245 0.07495 0.08175 0.30469 -0.38533 24 1PX 0.01515 -0.02899 -0.00024 -0.07288 0.08868 25 1PY 0.01280 0.07280 -0.07365 0.03752 -0.10487 26 1PZ -0.00142 0.01605 -0.01474 0.06343 -0.05173 27 12 H 1S 0.00246 -0.00328 -0.09494 -0.13906 0.16496 28 13 H 1S 0.00879 -0.02782 -0.06396 -0.26065 0.27285 29 14 C 1S -0.00239 -0.07688 0.09866 -0.32484 0.39353 30 1PX -0.01789 0.01233 -0.02170 0.06807 -0.06602 31 1PY 0.00874 0.07672 0.05064 0.03995 -0.11789 32 1PZ 0.00118 -0.01488 -0.01935 -0.05647 0.04550 33 15 H 1S -0.00790 0.02987 -0.06559 0.27642 -0.27920 34 16 H 1S -0.00324 0.00504 -0.09864 0.16287 -0.17680 31 32 33 34 V V V V Eigenvalues -- 0.23907 0.24590 0.24606 0.24911 1 1 C 1S 0.09258 0.06100 0.08876 0.30909 2 1PX 0.12328 -0.02765 -0.02384 -0.01460 3 1PY 0.13640 -0.00732 -0.02882 -0.10537 4 1PZ -0.23128 0.03247 0.04672 0.15905 5 2 H 1S -0.17467 -0.04298 -0.03741 -0.09629 6 3 H 1S 0.17168 -0.07477 -0.11479 -0.37814 7 4 C 1S -0.31219 0.01460 0.00271 0.04222 8 1PX -0.02440 0.02235 0.03927 0.18308 9 1PY -0.23726 0.00040 0.02098 0.07614 10 1PZ 0.11776 -0.01532 -0.03889 -0.25753 11 5 H 1S 0.38500 -0.02969 -0.04662 -0.26439 12 6 C 1S -0.29850 -0.00490 0.00947 -0.04095 13 1PX -0.09027 0.02435 0.01239 -0.20220 14 1PY 0.24905 -0.00920 0.00469 0.02093 15 1PZ 0.11985 -0.01839 -0.00035 0.26331 16 7 H 1S 0.38582 -0.02050 -0.01387 0.26829 17 8 C 1S 0.11333 0.05571 0.05147 -0.32976 18 1PX 0.16111 -0.02187 -0.03084 0.05159 19 1PY -0.13337 0.01715 -0.00245 -0.09937 20 1PZ -0.24251 0.03054 0.03029 -0.16808 21 9 H 1S 0.17926 -0.07666 -0.06742 0.40230 22 10 H 1S -0.22060 -0.02039 -0.04035 0.10680 23 11 C 1S -0.03695 -0.14449 -0.36138 0.09145 24 1PX -0.00211 0.13192 -0.10186 0.00786 25 1PY 0.02857 0.20990 0.19856 -0.02616 26 1PZ -0.00060 -0.33218 0.31468 -0.00051 27 12 H 1S 0.03359 -0.09392 0.56683 -0.07840 28 13 H 1S 0.03697 0.43525 0.09622 -0.08234 29 14 C 1S -0.03685 -0.30738 -0.20184 -0.06210 30 1PX 0.00471 -0.08534 0.15873 -0.00753 31 1PY -0.02538 -0.17206 -0.20823 -0.00477 32 1PZ 0.00302 0.37489 -0.24578 -0.00214 33 15 H 1S 0.03374 -0.00735 0.42045 0.05324 34 16 H 1S 0.03405 0.55648 0.02609 0.04868 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12356 2 1PX -0.03869 0.98974 3 1PY 0.02501 -0.00639 1.09322 4 1PZ 0.03621 -0.02206 -0.05051 1.06763 5 2 H 1S 0.55269 -0.17681 0.79150 -0.09184 0.86312 6 3 H 1S 0.55279 -0.24284 -0.35890 0.68341 -0.00635 7 4 C 1S 0.30778 0.36187 -0.21547 -0.27883 -0.01357 8 1PX -0.38722 0.19245 0.37789 0.58604 0.01632 9 1PY 0.19367 0.33365 0.02802 -0.10669 0.00097 10 1PZ 0.26455 0.67490 -0.04453 0.10327 -0.00222 11 5 H 1S -0.01168 -0.01609 0.00346 0.01963 -0.02060 12 6 C 1S -0.00302 -0.00383 0.01451 -0.00850 0.05048 13 1PX -0.00412 0.00727 0.01562 -0.00950 -0.00692 14 1PY -0.00889 -0.02727 0.01676 -0.00193 0.07123 15 1PZ -0.01452 -0.01430 -0.00056 -0.00834 0.00985 16 7 H 1S 0.03888 0.05622 -0.01904 -0.01999 -0.01291 17 8 C 1S -0.02950 0.02775 0.02815 0.01121 0.01205 18 1PX 0.03743 -0.21014 -0.09289 -0.12989 -0.01334 19 1PY -0.02034 0.03102 0.01752 0.02106 0.00680 20 1PZ 0.01327 -0.12057 -0.05431 -0.11742 -0.00139 21 9 H 1S 0.00382 0.00253 -0.01549 0.00296 -0.00021 22 10 H 1S 0.01189 -0.01025 -0.00960 -0.00106 0.00358 23 11 C 1S -0.00409 -0.00719 0.00341 -0.01125 0.00835 24 1PX -0.03610 0.01014 0.00990 -0.01967 -0.00707 25 1PY -0.00284 0.01815 0.01149 0.00958 0.01103 26 1PZ -0.01558 0.00481 0.00463 -0.01008 -0.00213 27 12 H 1S 0.00562 -0.02257 -0.01239 -0.01385 -0.00171 28 13 H 1S 0.00554 -0.02330 -0.01299 -0.01612 -0.00130 29 14 C 1S 0.00219 -0.07210 -0.04430 -0.05200 -0.00428 30 1PX 0.09931 -0.27516 -0.14071 -0.16261 0.00250 31 1PY 0.02260 -0.09363 -0.03489 -0.05844 0.00130 32 1PZ 0.03242 -0.12434 -0.05545 -0.07694 0.00188 33 15 H 1S -0.00020 -0.02940 -0.00433 -0.01626 0.00746 34 16 H 1S 0.00780 -0.01743 -0.00541 -0.01405 0.00715 6 7 8 9 10 6 3 H 1S 0.84822 7 4 C 1S 0.00232 1.10197 8 1PX 0.02800 0.04893 1.00161 9 1PY -0.00288 0.03247 0.02561 0.99704 10 1PZ -0.00219 -0.03677 -0.00453 -0.02555 1.04884 11 5 H 1S 0.08216 0.56728 0.36248 0.42204 -0.57838 12 6 C 1S -0.01801 0.27506 0.07897 -0.47557 0.02887 13 1PX -0.02429 -0.05042 0.28597 0.10969 0.17679 14 1PY -0.02509 0.47932 0.14662 -0.64106 0.04551 15 1PZ -0.02312 0.03294 0.18269 -0.00281 0.24357 16 7 H 1S 0.00782 -0.02051 -0.01019 0.02081 -0.00951 17 8 C 1S 0.00397 -0.00307 -0.00651 0.00779 -0.01466 18 1PX -0.00259 0.00006 0.00480 0.02359 -0.01450 19 1PY 0.01581 -0.01506 -0.01940 0.01928 -0.00343 20 1PZ 0.00266 -0.00874 -0.01071 -0.00102 -0.00960 21 9 H 1S 0.04814 -0.01828 -0.02992 0.01801 -0.02285 22 10 H 1S -0.00056 0.05055 0.01364 -0.07052 0.01029 23 11 C 1S -0.00528 -0.00501 0.02560 0.00716 0.01863 24 1PX -0.05211 -0.01212 0.19297 0.04310 0.14815 25 1PY -0.00046 -0.00150 0.00365 -0.00143 0.00179 26 1PZ -0.01787 -0.00472 0.07587 0.01827 0.05700 27 12 H 1S 0.00213 0.00158 -0.00087 0.00096 0.00078 28 13 H 1S 0.00544 0.00170 -0.00393 -0.00242 -0.00301 29 14 C 1S 0.00574 -0.00181 0.02351 0.00704 0.02655 30 1PX 0.02707 -0.00108 -0.01259 -0.00265 -0.01160 31 1PY 0.00173 -0.00066 0.02316 0.00837 0.02128 32 1PZ 0.01617 0.00654 0.00041 0.00767 0.00437 33 15 H 1S 0.01020 0.00693 0.03190 0.01098 0.03125 34 16 H 1S -0.00146 0.00135 0.02627 0.00764 0.01885 11 12 13 14 15 11 5 H 1S 0.86255 12 6 C 1S -0.02037 1.10161 13 1PX -0.00460 0.05484 1.01172 14 1PY -0.02240 -0.01776 -0.02017 0.98293 15 1PZ -0.00994 -0.03797 -0.01440 0.02324 1.04499 16 7 H 1S -0.01385 0.56699 0.46224 -0.30520 -0.58104 17 8 C 1S 0.03918 0.30923 -0.31493 -0.29310 0.26899 18 1PX 0.04872 0.28832 0.37181 -0.24194 0.63699 19 1PY 0.03346 0.30689 -0.28823 -0.14692 0.22210 20 1PZ -0.01970 -0.27843 0.53865 0.25963 0.10802 21 9 H 1S 0.00781 0.00225 0.02512 0.01040 -0.00302 22 10 H 1S -0.01291 -0.01367 0.01457 0.00328 -0.00337 23 11 C 1S 0.00276 -0.00192 0.02323 -0.00044 0.02512 24 1PX 0.00216 -0.00089 -0.00577 -0.00193 -0.00476 25 1PY 0.00067 0.00065 -0.02619 0.00171 -0.02247 26 1PZ 0.00091 0.00623 0.00168 -0.00723 0.00364 27 12 H 1S 0.00246 0.00145 0.02425 -0.00058 0.01672 28 13 H 1S 0.00144 0.00597 0.03079 -0.00167 0.02781 29 14 C 1S 0.00180 -0.00511 0.02736 -0.00035 0.01911 30 1PX 0.01771 -0.01220 0.17802 0.00894 0.13264 31 1PY 0.00163 -0.00163 0.04362 -0.00006 0.03292 32 1PZ 0.00517 -0.00493 0.07253 0.00192 0.05257 33 15 H 1S 0.00036 0.00177 -0.00475 0.00119 -0.00326 34 16 H 1S 0.00716 0.00152 -0.00069 -0.00123 0.00057 16 17 18 19 20 16 7 H 1S 0.86311 17 8 C 1S -0.01169 1.12353 18 1PX -0.01466 -0.03060 0.99957 19 1PY -0.00777 -0.03486 -0.02086 1.08917 20 1PZ 0.01971 0.03616 -0.03245 0.04323 1.07003 21 9 H 1S 0.08263 0.55334 -0.33858 0.27676 0.68052 22 10 H 1S -0.02057 0.55356 0.03462 -0.80854 -0.10086 23 11 C 1S 0.00147 -0.00119 -0.07048 0.02196 -0.04691 24 1PX 0.01751 0.09229 -0.31012 0.06505 -0.16831 25 1PY 0.00274 0.00344 0.01910 0.00586 0.01544 26 1PZ 0.00494 0.02808 -0.12883 0.02093 -0.07693 27 12 H 1S 0.00700 0.00795 -0.01865 0.00063 -0.01436 28 13 H 1S 0.00037 -0.00038 -0.02794 -0.00320 -0.01604 29 14 C 1S 0.00290 -0.00420 -0.00674 -0.00484 -0.01178 30 1PX 0.00207 -0.03416 0.02022 -0.00993 -0.01521 31 1PY -0.00011 -0.00579 -0.01629 0.00369 -0.01409 32 1PZ 0.00101 -0.01478 0.00671 -0.00381 -0.00948 33 15 H 1S 0.00166 0.00566 -0.02777 0.00682 -0.01690 34 16 H 1S 0.00240 0.00544 -0.02613 0.00621 -0.01498 21 22 23 24 25 21 9 H 1S 0.84780 22 10 H 1S -0.00581 0.86243 23 11 C 1S 0.00593 -0.00396 1.11835 24 1PX 0.02786 0.00109 -0.00061 1.02493 25 1PY 0.00442 -0.00053 -0.06206 0.00457 1.02790 26 1PZ 0.01745 0.00149 -0.00538 -0.03869 0.00138 27 12 H 1S -0.00220 0.00768 0.55573 0.23039 -0.38094 28 13 H 1S 0.01247 0.00758 0.55580 -0.28493 -0.44977 29 14 C 1S -0.00527 0.00766 0.31299 0.00616 0.50511 30 1PX -0.04679 -0.00129 0.11936 0.73853 0.12213 31 1PY -0.01192 -0.01080 -0.49121 0.21422 -0.61209 32 1PZ -0.01666 -0.00105 0.02242 0.26005 0.01183 33 15 H 1S 0.00522 -0.00149 -0.00756 -0.01389 -0.01762 34 16 H 1S 0.00235 -0.00172 -0.00585 -0.01339 -0.01424 26 27 28 29 30 26 1PZ 1.11750 27 12 H 1S -0.67926 0.85459 28 13 H 1S 0.61322 -0.01034 0.86171 29 14 C 1S 0.02884 -0.00602 -0.00777 1.11788 30 1PX 0.25482 -0.01444 -0.01494 -0.01440 1.02463 31 1PY 0.04691 0.01133 0.01474 0.06015 -0.00637 32 1PZ 0.21134 0.00487 -0.01715 -0.00449 -0.03808 33 15 H 1S -0.01832 0.08222 -0.02603 0.55476 -0.39491 34 16 H 1S 0.00399 -0.02585 0.08229 0.55475 0.12249 31 32 33 34 31 1PY 1.02528 32 1PZ -0.01192 1.11639 33 15 H 1S 0.36117 0.61120 0.86157 34 16 H 1S 0.42661 -0.68074 -0.01085 0.85488 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12356 2 1PX 0.00000 0.98974 3 1PY 0.00000 0.00000 1.09322 4 1PZ 0.00000 0.00000 0.00000 1.06763 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86312 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84822 7 4 C 1S 0.00000 1.10197 8 1PX 0.00000 0.00000 1.00161 9 1PY 0.00000 0.00000 0.00000 0.99704 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.04884 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86255 12 6 C 1S 0.00000 1.10161 13 1PX 0.00000 0.00000 1.01172 14 1PY 0.00000 0.00000 0.00000 0.98293 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.04499 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86311 17 8 C 1S 0.00000 1.12353 18 1PX 0.00000 0.00000 0.99957 19 1PY 0.00000 0.00000 0.00000 1.08917 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07003 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84780 22 10 H 1S 0.00000 0.86243 23 11 C 1S 0.00000 0.00000 1.11835 24 1PX 0.00000 0.00000 0.00000 1.02493 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02790 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 1.11750 27 12 H 1S 0.00000 0.85459 28 13 H 1S 0.00000 0.00000 0.86171 29 14 C 1S 0.00000 0.00000 0.00000 1.11788 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02463 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 1.02528 32 1PZ 0.00000 1.11639 33 15 H 1S 0.00000 0.00000 0.86157 34 16 H 1S 0.00000 0.00000 0.00000 0.85488 Gross orbital populations: 1 1 1 C 1S 1.12356 2 1PX 0.98974 3 1PY 1.09322 4 1PZ 1.06763 5 2 H 1S 0.86312 6 3 H 1S 0.84822 7 4 C 1S 1.10197 8 1PX 1.00161 9 1PY 0.99704 10 1PZ 1.04884 11 5 H 1S 0.86255 12 6 C 1S 1.10161 13 1PX 1.01172 14 1PY 0.98293 15 1PZ 1.04499 16 7 H 1S 0.86311 17 8 C 1S 1.12353 18 1PX 0.99957 19 1PY 1.08917 20 1PZ 1.07003 21 9 H 1S 0.84780 22 10 H 1S 0.86243 23 11 C 1S 1.11835 24 1PX 1.02493 25 1PY 1.02790 26 1PZ 1.11750 27 12 H 1S 0.85459 28 13 H 1S 0.86171 29 14 C 1S 1.11788 30 1PX 1.02463 31 1PY 1.02528 32 1PZ 1.11639 33 15 H 1S 0.86157 34 16 H 1S 0.85488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.274146 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.863124 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848220 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149461 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862550 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.141249 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863106 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.282299 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847805 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862431 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288682 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854590 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.861708 0.000000 0.000000 0.000000 14 C 0.000000 4.284177 0.000000 0.000000 15 H 0.000000 0.000000 0.861569 0.000000 16 H 0.000000 0.000000 0.000000 0.854884 Mulliken charges: 1 1 C -0.274146 2 H 0.136876 3 H 0.151780 4 C -0.149461 5 H 0.137450 6 C -0.141249 7 H 0.136894 8 C -0.282299 9 H 0.152195 10 H 0.137569 11 C -0.288682 12 H 0.145410 13 H 0.138292 14 C -0.284177 15 H 0.138431 16 H 0.145116 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014511 4 C -0.012011 6 C -0.004355 8 C 0.007466 11 C -0.004980 14 C -0.000630 APT charges: 1 1 C -0.274146 2 H 0.136876 3 H 0.151780 4 C -0.149461 5 H 0.137450 6 C -0.141249 7 H 0.136894 8 C -0.282299 9 H 0.152195 10 H 0.137569 11 C -0.288682 12 H 0.145410 13 H 0.138292 14 C -0.284177 15 H 0.138431 16 H 0.145116 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014511 4 C -0.012011 6 C -0.004355 8 C 0.007466 11 C -0.004980 14 C -0.000630 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3767 Y= -0.0149 Z= 0.1412 Tot= 0.4026 N-N= 1.438236765532D+02 E-N=-2.456381866492D+02 KE=-2.102802419176D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.059285 -1.075070 2 O -0.956506 -0.973763 3 O -0.931938 -0.943426 4 O -0.805284 -0.816909 5 O -0.752399 -0.778302 6 O -0.659196 -0.681155 7 O -0.620532 -0.612780 8 O -0.588877 -0.586441 9 O -0.535121 -0.501472 10 O -0.514535 -0.491098 11 O -0.505985 -0.504502 12 O -0.461046 -0.480084 13 O -0.457208 -0.449441 14 O -0.439508 -0.447291 15 O -0.428855 -0.459056 16 O -0.334487 -0.358167 17 O -0.329350 -0.355056 18 V 0.016379 -0.262049 19 V 0.036176 -0.252774 20 V 0.094300 -0.219216 21 V 0.178786 -0.174171 22 V 0.195001 -0.198357 23 V 0.209969 -0.237570 24 V 0.214267 -0.157610 25 V 0.216727 -0.200177 26 V 0.219609 -0.167897 27 V 0.222556 -0.243672 28 V 0.228699 -0.244825 29 V 0.236451 -0.215154 30 V 0.236652 -0.218161 31 V 0.239075 -0.204268 32 V 0.245903 -0.210845 33 V 0.246055 -0.217363 34 V 0.249108 -0.209095 Total kinetic energy from orbitals=-2.102802419176D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 43.195 -1.564 57.628 -11.496 -1.592 25.677 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 -0.015299608 -0.008271645 0.006693742 2 1 -0.000008541 0.000010995 -0.000002459 3 1 0.000011534 0.000032127 -0.000046320 4 6 -0.000025002 -0.000037963 -0.000021341 5 1 0.000007780 0.000011835 0.000007684 6 6 -0.000005521 0.000038224 0.000019101 7 1 0.000000599 -0.000000607 -0.000000313 8 6 -0.014753206 0.003763742 0.005643856 9 1 -0.000015451 0.000013946 -0.000000088 10 1 0.000006941 0.000015296 0.000009244 11 6 0.014720997 -0.003800017 -0.005663336 12 1 0.000006988 -0.000002880 -0.000001031 13 1 0.000023073 0.000013084 0.000013436 14 6 0.015295042 0.008231843 -0.006644421 15 1 0.000020449 -0.000014057 0.000000018 16 1 0.000013927 -0.000003923 -0.000007773 ------------------------------------------------------------------- Cartesian Forces: Max 0.015299608 RMS 0.005041623 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013323313 RMS 0.002053741 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 --- -0.02956 0.00167 0.00627 0.00705 0.00956 Eigenvalues --- 0.01099 0.01207 0.01597 0.01674 0.01805 Eigenvalues --- 0.01988 0.02384 0.02428 0.02479 0.02885 Eigenvalues --- 0.02995 0.03707 0.03925 0.04146 0.04361 Eigenvalues --- 0.04739 0.05371 0.06041 0.06587 0.08268 Eigenvalues --- 0.10728 0.10935 0.12167 0.22242 0.22596 Eigenvalues --- 0.24627 0.24938 0.26441 0.26962 0.27047 Eigenvalues --- 0.27256 0.27436 0.27710 0.39873 0.58728 Eigenvalues --- 0.60271 0.67976 Eigenvectors required to have negative eigenvalues: R4 R13 D6 D53 D5 1 -0.52544 -0.50538 0.21006 0.17895 0.17790 D20 D48 A6 R5 D23 1 -0.17285 -0.17055 -0.16436 -0.14723 -0.13899 RFO step: Lambda0=8.511336314D-03 Lambda=-2.51630947D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.800 Iteration 1 RMS(Cart)= 0.02257129 RMS(Int)= 0.00120719 Iteration 2 RMS(Cart)= 0.00088813 RMS(Int)= 0.00074114 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00074114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04566 -0.00001 0.00000 0.00088 0.00088 2.04654 R2 2.05189 -0.00043 0.00000 -0.00051 0.00002 2.05191 R3 2.57437 0.00040 0.00000 0.02744 0.02769 2.60206 R4 4.06626 0.01332 0.00000 -0.12521 -0.12538 3.94089 R5 4.36249 0.00347 0.00000 0.00613 0.00583 4.36832 R6 4.18027 0.00183 0.00000 0.08449 0.08452 4.26479 R7 2.05957 -0.00002 0.00000 -0.00093 -0.00093 2.05864 R8 2.70969 0.00110 0.00000 -0.03626 -0.03599 2.67370 R9 2.06012 0.00000 0.00000 -0.00081 -0.00081 2.05931 R10 2.57103 0.00072 0.00000 0.02718 0.02721 2.59824 R11 2.04997 0.00027 0.00000 0.00037 0.00078 2.05075 R12 2.04393 0.00001 0.00000 0.00068 0.00068 2.04461 R13 4.15740 0.01223 0.00000 -0.15184 -0.15199 4.00541 R14 4.17144 0.00370 0.00000 0.08523 0.08522 4.25666 R15 2.04586 0.00000 0.00000 0.00076 0.00076 2.04662 R16 2.04466 -0.00037 0.00000 0.00013 -0.00001 2.04465 R17 2.57312 -0.00106 0.00000 0.03099 0.03072 2.60384 R18 2.04698 -0.00092 0.00000 0.00018 0.00024 2.04722 R19 2.04788 0.00001 0.00000 0.00085 0.00085 2.04873 A1 1.97664 0.00010 0.00000 -0.00082 -0.00208 1.97457 A2 2.12208 -0.00010 0.00000 -0.01384 -0.01435 2.10774 A3 1.77903 0.00015 0.00000 -0.00090 -0.00101 1.77802 A4 2.13991 0.00051 0.00000 -0.01134 -0.01358 2.12632 A5 1.73496 0.00221 0.00000 0.02264 0.02289 1.75785 A6 1.46799 0.00436 0.00000 -0.05550 -0.05533 1.41265 A7 2.10815 -0.00008 0.00000 -0.00899 -0.00885 2.09930 A8 2.11432 0.00002 0.00000 -0.01110 -0.01142 2.10290 A9 2.04671 0.00010 0.00000 0.01770 0.01779 2.06450 A10 2.04582 -0.00019 0.00000 0.01730 0.01755 2.06337 A11 2.11600 0.00040 0.00000 -0.01089 -0.01145 2.10455 A12 2.10822 -0.00014 0.00000 -0.00878 -0.00857 2.09964 A13 2.14455 0.00021 0.00000 -0.01280 -0.01615 2.12840 A14 2.12587 0.00002 0.00000 -0.01216 -0.01252 2.11335 A15 1.71698 0.00182 0.00000 0.02722 0.02767 1.74466 A16 1.97770 -0.00009 0.00000 0.00094 0.00033 1.97803 A17 1.43976 -0.00234 0.00000 0.07275 0.07336 1.51312 A18 1.79401 -0.00020 0.00000 -0.01407 -0.01426 1.77975 A19 1.50267 0.00258 0.00000 -0.07072 -0.07006 1.43261 A20 1.50835 0.00087 0.00000 0.05888 0.05966 1.56801 A21 1.51043 -0.00132 0.00000 0.04163 0.04180 1.55223 A22 1.91719 -0.00033 0.00000 0.00035 0.00018 1.91738 A23 1.99399 0.00005 0.00000 0.00270 -0.00049 1.99349 A24 2.12508 -0.00065 0.00000 -0.01635 -0.01812 2.10695 A25 2.12935 0.00083 0.00000 -0.01374 -0.01438 2.11497 A26 1.43423 0.00170 0.00000 -0.03637 -0.03652 1.39770 A27 1.91939 -0.00096 0.00000 0.00158 0.00130 1.92069 A28 1.52271 -0.00089 0.00000 0.04300 0.04318 1.56589 A29 1.53007 0.00084 0.00000 0.05479 0.05556 1.58563 A30 1.71977 -0.00004 0.00000 0.00040 0.00082 1.72059 A31 2.00496 0.00002 0.00000 0.05634 0.05625 2.06121 A32 2.12464 0.00123 0.00000 -0.01387 -0.01465 2.10999 A33 2.12060 -0.00061 0.00000 -0.01666 -0.01831 2.10229 A34 1.99246 -0.00030 0.00000 -0.00037 -0.00334 1.98912 D1 1.34842 -0.00093 0.00000 0.02929 0.02959 1.37801 D2 -2.10540 0.00079 0.00000 -0.06141 -0.06117 -2.16656 D3 -0.02858 -0.00025 0.00000 -0.00281 -0.00247 -0.03106 D4 -2.98622 -0.00050 0.00000 0.01089 0.01096 -2.97526 D5 -2.83248 -0.00216 0.00000 0.09300 0.09294 -2.73955 D6 0.49306 -0.00241 0.00000 0.10669 0.10637 0.59943 D7 1.89749 0.00148 0.00000 0.00672 0.00661 1.90410 D8 -1.06015 0.00123 0.00000 0.02041 0.02004 -1.04011 D9 3.10415 -0.00046 0.00000 -0.01089 -0.01119 3.09296 D10 -1.03450 0.00034 0.00000 -0.00830 -0.00881 -1.04331 D11 0.96100 0.00004 0.00000 -0.01544 -0.01521 0.94579 D12 0.91751 -0.00123 0.00000 -0.00413 -0.00400 0.91351 D13 3.06205 -0.00043 0.00000 -0.00154 -0.00161 3.06043 D14 -1.22564 -0.00074 0.00000 -0.00867 -0.00802 -1.23366 D15 -2.13348 -0.00019 0.00000 -0.01504 -0.01609 -2.14957 D16 2.96432 -0.00002 0.00000 -0.01820 -0.01810 2.94622 D17 -0.00503 -0.00048 0.00000 -0.00207 -0.00196 -0.00699 D18 0.00044 -0.00024 0.00000 -0.00238 -0.00229 -0.00185 D19 -2.96891 -0.00071 0.00000 0.01375 0.01385 -2.95507 D20 -0.46896 0.00111 0.00000 -0.11269 -0.11208 -0.58105 D21 2.97296 0.00055 0.00000 -0.01237 -0.01234 2.96063 D22 1.03970 -0.00051 0.00000 -0.00971 -0.00938 1.03031 D23 2.85100 0.00063 0.00000 -0.09852 -0.09816 2.75284 D24 0.00974 0.00007 0.00000 0.00180 0.00159 0.01133 D25 -1.92353 -0.00098 0.00000 0.00446 0.00454 -1.91899 D26 2.05886 -0.00008 0.00000 0.07736 0.07713 2.13599 D27 -1.36005 0.00045 0.00000 -0.01710 -0.01732 -1.37738 D28 0.39817 -0.00074 0.00000 -0.00240 -0.00199 0.39619 D29 1.23737 0.00057 0.00000 0.00550 0.00468 1.24205 D30 -3.04597 0.00066 0.00000 -0.00139 -0.00153 -3.04751 D31 -0.90160 0.00099 0.00000 0.00016 -0.00012 -0.90171 D32 -2.91171 0.00046 0.00000 -0.00255 -0.00237 -2.91409 D33 -0.91187 0.00055 0.00000 -0.00945 -0.00859 -0.92046 D34 1.23250 0.00087 0.00000 -0.00790 -0.00717 1.22533 D35 -0.95174 -0.00007 0.00000 0.01303 0.01268 -0.93906 D36 1.04810 0.00002 0.00000 0.00613 0.00646 1.05457 D37 -3.09071 0.00034 0.00000 0.00768 0.00788 -3.08283 D38 -0.90913 -0.00107 0.00000 0.03558 0.03627 -0.87286 D39 0.39937 -0.00073 0.00000 0.00070 -0.00026 0.39912 D40 1.87423 -0.00038 0.00000 0.08436 0.08428 1.95851 D41 -1.54325 0.00038 0.00000 -0.02420 -0.02458 -1.56783 D42 -0.00771 0.00027 0.00000 0.00158 0.00148 -0.00623 D43 -0.46704 0.00077 0.00000 -0.00083 -0.00032 -0.46737 D44 -1.74387 0.00148 0.00000 -0.04744 -0.04703 -1.79090 D45 1.73587 0.00038 0.00000 0.06408 0.06372 1.79959 D46 -1.72442 -0.00030 0.00000 -0.06547 -0.06537 -1.78979 D47 -2.18376 0.00020 0.00000 -0.06787 -0.06717 -2.25093 D48 2.82260 0.00090 0.00000 -0.11449 -0.11388 2.70872 D49 0.01915 -0.00019 0.00000 -0.00296 -0.00313 0.01602 D50 1.71360 -0.00125 0.00000 0.04819 0.04771 1.76131 D51 1.25426 -0.00074 0.00000 0.04578 0.04591 1.30017 D52 -0.02256 -0.00004 0.00000 -0.00083 -0.00080 -0.02336 D53 -2.82601 -0.00114 0.00000 0.11069 0.10994 -2.71606 Item Value Threshold Converged? Maximum Force 0.013323 0.000450 NO RMS Force 0.002054 0.000300 NO Maximum Displacement 0.083760 0.001800 NO RMS Displacement 0.022711 0.001200 NO Predicted change in Energy= 3.416491D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190309 -1.434157 0.507858 2 1 0 0.061570 -2.482511 0.406073 3 1 0 0.066679 -1.026171 1.480750 4 6 0 -1.158293 -0.861980 -0.286879 5 1 0 -1.663118 -1.453613 -1.049690 6 6 0 -1.344765 0.540524 -0.293709 7 1 0 -1.984674 0.971573 -1.063283 8 6 0 -0.568680 1.353257 0.498498 9 1 0 -0.206952 1.032333 1.470012 10 1 0 -0.585739 2.428730 0.381428 11 6 0 1.354556 0.860622 -0.243832 12 1 0 1.131078 1.387025 -1.163559 13 1 0 1.789460 1.481285 0.528383 14 6 0 1.522129 -0.507034 -0.238472 15 1 0 2.112849 -0.992052 0.529278 16 1 0 1.446834 -1.073453 -1.159810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082982 0.000000 3 H 1.085825 1.809940 0.000000 4 C 1.376949 2.143448 2.156856 0.000000 5 H 2.143712 2.480409 3.094840 1.089385 0.000000 6 C 2.423767 3.406790 2.755978 1.414863 2.156256 7 H 3.387590 4.275140 3.830292 2.155835 2.446448 8 C 2.812993 3.888300 2.651449 2.423167 3.387211 9 H 2.647563 3.682146 2.076638 2.753204 3.827433 10 H 3.885131 4.953777 3.683816 3.406350 4.275679 11 C 2.866646 3.642901 2.862307 3.046904 3.887345 12 H 3.535359 4.310557 3.734813 3.326832 3.986191 13 H 3.524161 4.325765 3.187839 3.852894 4.798358 14 C 2.085427 2.539917 2.311614 2.704255 3.420509 15 H 2.345304 2.538581 2.256828 3.373930 4.118751 16 H 2.364627 2.521188 2.979869 2.755616 3.135036 6 7 8 9 10 6 C 0.000000 7 H 1.089739 0.000000 8 C 1.374930 2.142401 0.000000 9 H 2.155737 3.095411 1.085209 0.000000 10 H 2.144120 2.483449 1.081960 1.810640 0.000000 11 C 2.718691 3.440097 2.119571 2.324878 2.571898 12 H 2.757353 3.144927 2.377551 2.975202 2.533692 13 H 3.374053 4.127626 2.361802 2.252529 2.561409 14 C 3.052787 3.894132 2.894009 2.877202 3.666892 15 H 3.870554 4.814745 3.562586 3.219408 4.359585 16 H 3.338874 3.995835 3.563875 3.753040 4.332673 11 12 13 14 15 11 C 0.000000 12 H 1.083023 0.000000 13 H 1.081980 1.817971 0.000000 14 C 1.377895 2.143867 2.147777 0.000000 15 H 2.145951 3.080516 2.494389 1.083343 0.000000 16 H 2.142003 2.480659 3.081246 1.084142 1.817477 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 0.242866 1.425098 0.508144 2 1 0 0.036330 2.483030 0.403395 3 1 0 -0.039847 1.029316 1.478940 4 6 0 1.192992 0.811807 -0.277427 5 1 0 1.729160 1.380845 -1.036030 6 6 0 1.320230 -0.597317 -0.281647 7 1 0 1.948309 -1.055751 -1.045118 8 6 0 0.503470 -1.375795 0.504041 9 1 0 0.146853 -1.038901 1.472032 10 1 0 0.476232 -2.451152 0.387839 11 6 0 -1.390524 -0.803312 -0.255980 12 1 0 -1.181157 -1.339621 -1.173300 13 1 0 -1.858145 -1.404292 0.512678 14 6 0 -1.500337 0.570197 -0.253035 15 1 0 -2.076981 1.080477 0.509020 16 1 0 -1.392934 1.131981 -1.174028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4203223 3.8885320 2.4664535 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 144.2386165922 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: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\unfrozen-PM6-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 0.000390 0.004659 0.020967 Ang= 2.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112983163262 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002878472 -0.002755219 0.002595140 2 1 -0.000069042 -0.000146041 0.000121292 3 1 -0.000546946 0.000005928 0.000665323 4 6 -0.003153769 0.005544050 -0.003139624 5 1 -0.000400199 -0.000008993 0.000253964 6 6 -0.001952686 -0.006266355 -0.003259800 7 1 -0.000362872 -0.000088424 0.000236486 8 6 0.003143944 0.003042456 0.002395573 9 1 -0.000450670 0.000054478 0.000621093 10 1 -0.000242334 0.000172627 0.000183131 11 6 -0.001684544 0.005610878 0.000093231 12 1 0.000227745 0.000232005 -0.000294678 13 1 0.000873054 0.000198657 0.000057555 14 6 0.000984060 -0.005453538 -0.000383803 15 1 0.000613448 0.000025140 0.000092934 16 1 0.000142340 -0.000167649 -0.000237818 ------------------------------------------------------------------- Cartesian Forces: Max 0.006266355 RMS 0.002142465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005857181 RMS 0.000970002 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 --- -0.05297 0.00168 0.00666 0.00723 0.00965 Eigenvalues --- 0.01104 0.01246 0.01607 0.01711 0.01813 Eigenvalues --- 0.02004 0.02383 0.02472 0.02481 0.02882 Eigenvalues --- 0.02992 0.03705 0.03932 0.04214 0.04355 Eigenvalues --- 0.04803 0.05390 0.06137 0.06564 0.08303 Eigenvalues --- 0.10722 0.10933 0.12163 0.22230 0.22579 Eigenvalues --- 0.24598 0.24927 0.26438 0.26961 0.27045 Eigenvalues --- 0.27249 0.27433 0.27708 0.39609 0.58718 Eigenvalues --- 0.60262 0.67578 Eigenvectors required to have negative eigenvalues: R4 R13 D6 D5 D53 1 -0.52305 -0.51661 0.19896 0.17864 0.17136 A6 D20 D48 D23 R5 1 -0.16762 -0.16335 -0.16186 -0.13965 -0.13600 RFO step: Lambda0=6.645430214D-05 Lambda=-2.89371472D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00658951 RMS(Int)= 0.00003495 Iteration 2 RMS(Cart)= 0.00002952 RMS(Int)= 0.00001711 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04654 0.00011 0.00000 -0.00152 -0.00152 2.04502 R2 2.05191 0.00024 0.00000 -0.00007 -0.00008 2.05183 R3 2.60206 0.00503 0.00000 0.00579 0.00581 2.60787 R4 3.94089 0.00026 0.00000 0.04147 0.04149 3.98237 R5 4.36832 0.00033 0.00000 0.03368 0.03368 4.40200 R6 4.26479 0.00049 0.00000 0.03563 0.03562 4.30041 R7 2.05864 0.00001 0.00000 0.00049 0.00049 2.05913 R8 2.67370 -0.00287 0.00000 -0.00756 -0.00754 2.66616 R9 2.05931 0.00001 0.00000 0.00018 0.00018 2.05949 R10 2.59824 0.00532 0.00000 0.00744 0.00744 2.60568 R11 2.05075 0.00026 0.00000 0.00007 0.00005 2.05080 R12 2.04461 0.00016 0.00000 -0.00040 -0.00040 2.04421 R13 4.00541 -0.00013 0.00000 0.00884 0.00881 4.01422 R14 4.25666 0.00045 0.00000 0.03814 0.03815 4.29482 R15 2.04662 0.00032 0.00000 0.00008 0.00008 2.04670 R16 2.04465 0.00043 0.00000 0.00086 0.00086 2.04550 R17 2.60384 0.00586 0.00000 0.00674 0.00672 2.61057 R18 2.04722 0.00034 0.00000 -0.00033 -0.00035 2.04688 R19 2.04873 0.00028 0.00000 -0.00091 -0.00091 2.04782 A1 1.97457 -0.00009 0.00000 0.00321 0.00319 1.97776 A2 2.10774 0.00019 0.00000 0.00255 0.00255 2.11028 A3 1.77802 0.00010 0.00000 0.00461 0.00461 1.78263 A4 2.12632 -0.00011 0.00000 -0.00174 -0.00178 2.12454 A5 1.75785 -0.00011 0.00000 -0.01219 -0.01218 1.74567 A6 1.41265 0.00005 0.00000 0.00287 0.00289 1.41555 A7 2.09930 -0.00006 0.00000 -0.00260 -0.00265 2.09665 A8 2.10290 0.00042 0.00000 0.00430 0.00429 2.10719 A9 2.06450 -0.00029 0.00000 0.00086 0.00082 2.06532 A10 2.06337 -0.00025 0.00000 0.00148 0.00146 2.06483 A11 2.10455 0.00037 0.00000 0.00341 0.00340 2.10795 A12 2.09964 -0.00005 0.00000 -0.00298 -0.00300 2.09664 A13 2.12840 -0.00012 0.00000 -0.00124 -0.00123 2.12717 A14 2.11335 0.00014 0.00000 -0.00119 -0.00117 2.11217 A15 1.74466 -0.00007 0.00000 -0.00426 -0.00427 1.74039 A16 1.97803 -0.00010 0.00000 0.00077 0.00074 1.97877 A17 1.51312 0.00014 0.00000 0.00537 0.00538 1.51849 A18 1.77975 0.00011 0.00000 0.00395 0.00394 1.78369 A19 1.43261 -0.00008 0.00000 -0.00431 -0.00433 1.42828 A20 1.56801 0.00017 0.00000 -0.00171 -0.00172 1.56630 A21 1.55223 0.00015 0.00000 0.00949 0.00950 1.56173 A22 1.91738 -0.00021 0.00000 -0.00043 -0.00043 1.91695 A23 1.99349 -0.00001 0.00000 0.00046 0.00046 1.99395 A24 2.10695 -0.00007 0.00000 0.00042 0.00041 2.10737 A25 2.11497 0.00005 0.00000 -0.00360 -0.00361 2.11136 A26 1.39770 -0.00014 0.00000 -0.00834 -0.00835 1.38935 A27 1.92069 -0.00026 0.00000 -0.00149 -0.00149 1.91920 A28 1.56589 0.00012 0.00000 0.00035 0.00036 1.56625 A29 1.58563 0.00012 0.00000 -0.01039 -0.01040 1.57524 A30 1.72059 -0.00016 0.00000 -0.00036 -0.00036 1.72023 A31 2.06121 0.00012 0.00000 -0.01385 -0.01384 2.04737 A32 2.10999 0.00010 0.00000 -0.00115 -0.00115 2.10884 A33 2.10229 -0.00006 0.00000 0.00268 0.00264 2.10493 A34 1.98912 -0.00003 0.00000 0.00352 0.00350 1.99261 D1 1.37801 0.00012 0.00000 0.00807 0.00804 1.38605 D2 -2.16656 0.00015 0.00000 0.01908 0.01904 -2.14753 D3 -0.03106 0.00012 0.00000 0.01326 0.01325 -0.01781 D4 -2.97526 -0.00024 0.00000 -0.00200 -0.00202 -2.97728 D5 -2.73955 0.00015 0.00000 0.00139 0.00139 -2.73815 D6 0.59943 -0.00020 0.00000 -0.01387 -0.01387 0.58556 D7 1.90410 0.00025 0.00000 0.01143 0.01141 1.91550 D8 -1.04011 -0.00011 0.00000 -0.00384 -0.00386 -1.04397 D9 3.09296 -0.00010 0.00000 -0.00097 -0.00098 3.09198 D10 -1.04331 0.00000 0.00000 -0.00242 -0.00243 -1.04573 D11 0.94579 -0.00003 0.00000 0.00110 0.00108 0.94687 D12 0.91351 -0.00031 0.00000 -0.00075 -0.00075 0.91276 D13 3.06043 -0.00021 0.00000 -0.00220 -0.00219 3.05824 D14 -1.23366 -0.00023 0.00000 0.00132 0.00131 -1.23235 D15 -2.14957 -0.00013 0.00000 -0.00046 -0.00048 -2.15005 D16 2.94622 0.00038 0.00000 0.01564 0.01568 2.96190 D17 -0.00699 0.00002 0.00000 0.00453 0.00453 -0.00246 D18 -0.00185 0.00001 0.00000 0.00108 0.00107 -0.00078 D19 -2.95507 -0.00035 0.00000 -0.01004 -0.01007 -2.96514 D20 -0.58105 0.00010 0.00000 0.00389 0.00390 -0.57714 D21 2.96063 0.00034 0.00000 0.00875 0.00875 2.96938 D22 1.03031 0.00020 0.00000 0.00737 0.00738 1.03770 D23 2.75284 -0.00025 0.00000 -0.00795 -0.00794 2.74490 D24 0.01133 -0.00001 0.00000 -0.00310 -0.00310 0.00823 D25 -1.91899 -0.00015 0.00000 -0.00447 -0.00446 -1.92345 D26 2.13599 0.00002 0.00000 -0.00404 -0.00405 2.13194 D27 -1.37738 -0.00016 0.00000 -0.00892 -0.00892 -1.38630 D28 0.39619 0.00002 0.00000 -0.00230 -0.00230 0.39389 D29 1.24205 0.00021 0.00000 -0.00285 -0.00284 1.23921 D30 -3.04751 0.00020 0.00000 -0.00246 -0.00245 -3.04996 D31 -0.90171 0.00027 0.00000 -0.00248 -0.00246 -0.90417 D32 -2.91409 0.00011 0.00000 -0.00337 -0.00336 -2.91745 D33 -0.92046 0.00010 0.00000 -0.00298 -0.00297 -0.92343 D34 1.22533 0.00017 0.00000 -0.00300 -0.00298 1.22235 D35 -0.93906 0.00004 0.00000 -0.00137 -0.00136 -0.94042 D36 1.05457 0.00003 0.00000 -0.00098 -0.00097 1.05360 D37 -3.08283 0.00010 0.00000 -0.00100 -0.00098 -3.08380 D38 -0.87286 0.00020 0.00000 0.00232 0.00230 -0.87056 D39 0.39912 -0.00001 0.00000 -0.00206 -0.00204 0.39708 D40 1.95851 0.00024 0.00000 0.00032 0.00034 1.95885 D41 -1.56783 0.00013 0.00000 -0.00686 -0.00682 -1.57465 D42 -0.00623 0.00005 0.00000 0.00154 0.00155 -0.00467 D43 -0.46737 0.00001 0.00000 0.00585 0.00582 -0.46154 D44 -1.79090 0.00002 0.00000 0.00270 0.00270 -1.78819 D45 1.79959 -0.00001 0.00000 -0.01130 -0.01132 1.78827 D46 -1.78979 0.00002 0.00000 0.00379 0.00381 -1.78598 D47 -2.25093 -0.00002 0.00000 0.00810 0.00808 -2.24285 D48 2.70872 -0.00001 0.00000 0.00495 0.00496 2.71369 D49 0.01602 -0.00005 0.00000 -0.00906 -0.00906 0.00697 D50 1.76131 0.00011 0.00000 0.01150 0.01152 1.77282 D51 1.30017 0.00007 0.00000 0.01581 0.01579 1.31596 D52 -0.02336 0.00009 0.00000 0.01267 0.01267 -0.01070 D53 -2.71606 0.00005 0.00000 -0.00134 -0.00135 -2.71742 Item Value Threshold Converged? Maximum Force 0.005857 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.025606 0.001800 NO RMS Displacement 0.006589 0.001200 NO Predicted change in Energy=-1.125913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198199 -1.443026 0.512950 2 1 0 0.050078 -2.491538 0.412521 3 1 0 0.058402 -1.031750 1.484513 4 6 0 -1.157385 -0.861483 -0.290937 5 1 0 -1.665899 -1.453476 -1.051387 6 6 0 -1.341036 0.537370 -0.297613 7 1 0 -1.983801 0.970549 -1.063738 8 6 0 -0.568566 1.354219 0.500715 9 1 0 -0.210411 1.032440 1.473301 10 1 0 -0.592728 2.429653 0.386524 11 6 0 1.359202 0.866713 -0.246559 12 1 0 1.130702 1.392714 -1.165330 13 1 0 1.803010 1.486537 0.521892 14 6 0 1.530970 -0.504010 -0.241557 15 1 0 2.122345 -0.986518 0.527010 16 1 0 1.445942 -1.074017 -1.159259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082176 0.000000 3 H 1.085784 1.811137 0.000000 4 C 1.380024 2.147068 2.158553 0.000000 5 H 2.145088 2.482978 3.095457 1.089645 0.000000 6 C 2.425914 3.407899 2.756182 1.410873 2.153411 7 H 3.391116 4.278090 3.830584 2.153259 2.444813 8 C 2.821685 3.896197 2.655899 2.425439 3.390621 9 H 2.655251 3.689381 2.081651 2.756128 3.830440 10 H 3.894777 4.963064 3.689291 3.407252 4.277613 11 C 2.887429 3.664156 2.879731 3.053168 3.896442 12 H 3.553030 4.329524 3.748269 3.328860 3.991836 13 H 3.547853 4.348542 3.211241 3.864949 4.811675 14 C 2.107381 2.563421 2.329439 2.712467 3.431804 15 H 2.365063 2.563685 2.275680 3.382499 4.130397 16 H 2.373953 2.535409 2.986066 2.752539 3.136747 6 7 8 9 10 6 C 0.000000 7 H 1.089834 0.000000 8 C 1.378869 2.144202 0.000000 9 H 2.158597 3.096015 1.085238 0.000000 10 H 2.146798 2.483410 1.081749 1.810926 0.000000 11 C 2.720727 3.442997 2.124234 2.334324 2.579459 12 H 2.755728 3.144626 2.380063 2.981737 2.540414 13 H 3.384898 4.137681 2.375359 2.272718 2.578247 14 C 3.055492 3.899220 2.900351 2.886836 3.675725 15 H 3.872628 4.818820 3.566616 3.226982 4.365958 16 H 3.332605 3.994060 3.565122 3.756467 4.338356 11 12 13 14 15 11 C 0.000000 12 H 1.083065 0.000000 13 H 1.082435 1.818659 0.000000 14 C 1.381452 2.147355 2.149218 0.000000 15 H 2.148316 3.083524 2.493592 1.083160 0.000000 16 H 2.146388 2.486801 3.083862 1.083659 1.818978 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 0.318701 1.421177 0.511088 2 1 0 0.164379 2.487149 0.406251 3 1 0 0.019986 1.037087 1.481743 4 6 0 1.228695 0.755008 -0.284271 5 1 0 1.792738 1.297605 -1.042407 6 6 0 1.288577 -0.654592 -0.286148 7 1 0 1.896171 -1.145016 -1.046445 8 6 0 0.441551 -1.397832 0.508472 9 1 0 0.106180 -1.042775 1.477597 10 1 0 0.371794 -2.471570 0.397112 11 6 0 -1.430463 -0.744930 -0.254190 12 1 0 -1.242596 -1.291843 -1.169954 13 1 0 -1.932559 -1.320918 0.512492 14 6 0 -1.480972 0.635598 -0.253830 15 1 0 -2.033054 1.170646 0.509166 16 1 0 -1.339575 1.193065 -1.172282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3979635 3.8661323 2.4552589 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 144.0451375889 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: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\unfrozen-PM6-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999738 0.000889 -0.001145 0.022864 Ang= 2.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112864311862 A.U. after 14 cycles NFock= 13 Conv=0.41D-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 -0.000620082 -0.000148188 0.000183209 2 1 0.000079887 0.000074126 -0.000066335 3 1 -0.000007621 0.000011274 -0.000020297 4 6 0.000115611 -0.000656419 0.000135327 5 1 0.000015118 -0.000017870 -0.000017926 6 6 -0.000207661 0.000491073 -0.000057212 7 1 0.000010932 0.000008192 -0.000021373 8 6 0.000000730 0.000092830 0.000112689 9 1 -0.000027473 -0.000033366 0.000055430 10 1 0.000034281 0.000002788 -0.000016083 11 6 0.000068784 -0.000126611 -0.000091882 12 1 0.000011233 -0.000011163 -0.000015406 13 1 -0.000004350 0.000032840 0.000035443 14 6 0.000634052 0.000291383 -0.000253995 15 1 -0.000087941 -0.000024061 -0.000014977 16 1 -0.000015500 0.000013173 0.000053388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656419 RMS 0.000195337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535935 RMS 0.000079441 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 --- -0.05566 0.00163 0.00679 0.00711 0.00898 Eigenvalues --- 0.01085 0.01244 0.01608 0.01709 0.01801 Eigenvalues --- 0.02005 0.02434 0.02474 0.02538 0.02891 Eigenvalues --- 0.02985 0.03702 0.03929 0.04223 0.04355 Eigenvalues --- 0.04787 0.05391 0.06122 0.06574 0.08323 Eigenvalues --- 0.10727 0.10935 0.12163 0.22230 0.22580 Eigenvalues --- 0.24589 0.24928 0.26440 0.26961 0.27044 Eigenvalues --- 0.27248 0.27433 0.27707 0.39737 0.58720 Eigenvalues --- 0.60255 0.67530 Eigenvectors required to have negative eigenvalues: R4 R13 D6 D5 A6 1 -0.54323 -0.50487 0.20069 0.17343 -0.16682 D53 D48 R5 D20 D23 1 0.16624 -0.15968 -0.15819 -0.15681 -0.12827 RFO step: Lambda0=3.753601450D-06 Lambda=-8.44804063D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00258248 RMS(Int)= 0.00000757 Iteration 2 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04502 -0.00005 0.00000 -0.00034 -0.00034 2.04467 R2 2.05183 -0.00002 0.00000 -0.00020 -0.00019 2.05164 R3 2.60787 -0.00017 0.00000 0.00018 0.00018 2.60805 R4 3.98237 0.00041 0.00000 0.00684 0.00684 3.98921 R5 4.40200 0.00010 0.00000 0.00426 0.00426 4.40626 R6 4.30041 0.00003 0.00000 0.00049 0.00049 4.30090 R7 2.05913 0.00002 0.00000 -0.00007 -0.00007 2.05906 R8 2.66616 0.00054 0.00000 0.00046 0.00047 2.66663 R9 2.05949 0.00001 0.00000 -0.00029 -0.00029 2.05920 R10 2.60568 0.00013 0.00000 0.00144 0.00144 2.60713 R11 2.05080 0.00005 0.00000 0.00046 0.00047 2.05127 R12 2.04421 0.00000 0.00000 0.00013 0.00013 2.04434 R13 4.01422 0.00016 0.00000 -0.01396 -0.01397 4.00025 R14 4.29482 0.00002 0.00000 0.00503 0.00503 4.29985 R15 2.04670 0.00001 0.00000 0.00028 0.00028 2.04697 R16 2.04550 0.00003 0.00000 0.00040 0.00040 2.04591 R17 2.61057 -0.00007 0.00000 0.00079 0.00079 2.61135 R18 2.04688 -0.00008 0.00000 -0.00046 -0.00046 2.04641 R19 2.04782 -0.00005 0.00000 -0.00041 -0.00041 2.04741 A1 1.97776 0.00003 0.00000 0.00070 0.00070 1.97846 A2 2.11028 -0.00003 0.00000 0.00044 0.00044 2.11073 A3 1.78263 -0.00004 0.00000 -0.00169 -0.00169 1.78093 A4 2.12454 0.00004 0.00000 0.00000 0.00000 2.12454 A5 1.74567 0.00009 0.00000 -0.00031 -0.00030 1.74536 A6 1.41555 0.00012 0.00000 0.00188 0.00188 1.41743 A7 2.09665 0.00001 0.00000 0.00028 0.00028 2.09693 A8 2.10719 -0.00006 0.00000 -0.00080 -0.00080 2.10639 A9 2.06532 0.00004 0.00000 0.00042 0.00041 2.06573 A10 2.06483 0.00003 0.00000 0.00068 0.00068 2.06551 A11 2.10795 -0.00006 0.00000 -0.00133 -0.00133 2.10663 A12 2.09664 0.00003 0.00000 0.00035 0.00034 2.09699 A13 2.12717 -0.00001 0.00000 -0.00197 -0.00199 2.12517 A14 2.11217 0.00000 0.00000 -0.00058 -0.00058 2.11160 A15 1.74039 0.00006 0.00000 0.00275 0.00275 1.74314 A16 1.97877 0.00001 0.00000 0.00033 0.00033 1.97910 A17 1.51849 -0.00001 0.00000 0.00622 0.00622 1.52471 A18 1.78369 -0.00003 0.00000 -0.00318 -0.00318 1.78051 A19 1.42828 0.00001 0.00000 -0.00758 -0.00757 1.42070 A20 1.56630 0.00002 0.00000 0.00497 0.00498 1.57128 A21 1.56173 -0.00005 0.00000 0.00118 0.00118 1.56290 A22 1.91695 0.00005 0.00000 0.00055 0.00055 1.91749 A23 1.99395 0.00001 0.00000 -0.00039 -0.00041 1.99355 A24 2.10737 -0.00001 0.00000 -0.00140 -0.00142 2.10595 A25 2.11136 0.00000 0.00000 -0.00081 -0.00081 2.11056 A26 1.38935 0.00005 0.00000 -0.00264 -0.00265 1.38670 A27 1.91920 -0.00002 0.00000 -0.00101 -0.00101 1.91819 A28 1.56625 -0.00004 0.00000 -0.00100 -0.00100 1.56525 A29 1.57524 0.00000 0.00000 -0.00151 -0.00151 1.57373 A30 1.72023 -0.00001 0.00000 0.00049 0.00049 1.72071 A31 2.04737 -0.00002 0.00000 -0.00230 -0.00230 2.04507 A32 2.10884 0.00002 0.00000 0.00077 0.00077 2.10961 A33 2.10493 0.00002 0.00000 0.00029 0.00029 2.10522 A34 1.99261 -0.00001 0.00000 0.00041 0.00040 1.99302 D1 1.38605 -0.00008 0.00000 -0.00115 -0.00115 1.38491 D2 -2.14753 0.00000 0.00000 0.00199 0.00199 -2.14554 D3 -0.01781 0.00003 0.00000 0.00387 0.00387 -0.01394 D4 -2.97728 0.00008 0.00000 0.00454 0.00454 -2.97274 D5 -2.73815 -0.00007 0.00000 0.00045 0.00045 -2.73770 D6 0.58556 -0.00002 0.00000 0.00112 0.00113 0.58668 D7 1.91550 0.00003 0.00000 0.00174 0.00174 1.91725 D8 -1.04397 0.00008 0.00000 0.00242 0.00242 -1.04155 D9 3.09198 0.00002 0.00000 -0.00317 -0.00317 3.08881 D10 -1.04573 0.00002 0.00000 -0.00299 -0.00299 -1.04873 D11 0.94687 0.00000 0.00000 -0.00259 -0.00259 0.94428 D12 0.91276 0.00004 0.00000 -0.00292 -0.00292 0.90984 D13 3.05824 0.00003 0.00000 -0.00274 -0.00274 3.05550 D14 -1.23235 0.00002 0.00000 -0.00233 -0.00233 -1.23468 D15 -2.15005 0.00002 0.00000 -0.00219 -0.00219 -2.15224 D16 2.96190 -0.00004 0.00000 -0.00059 -0.00059 2.96131 D17 -0.00246 -0.00002 0.00000 0.00131 0.00131 -0.00115 D18 -0.00078 0.00001 0.00000 0.00008 0.00008 -0.00069 D19 -2.96514 0.00003 0.00000 0.00198 0.00199 -2.96315 D20 -0.57714 -0.00003 0.00000 -0.00650 -0.00650 -0.58364 D21 2.96938 -0.00001 0.00000 0.00003 0.00003 2.96941 D22 1.03770 -0.00001 0.00000 0.00226 0.00226 1.03996 D23 2.74490 -0.00001 0.00000 -0.00460 -0.00459 2.74031 D24 0.00823 0.00001 0.00000 0.00194 0.00194 0.01017 D25 -1.92345 0.00001 0.00000 0.00417 0.00417 -1.91928 D26 2.13194 0.00006 0.00000 0.00855 0.00854 2.14048 D27 -1.38630 0.00004 0.00000 0.00232 0.00232 -1.38398 D28 0.39389 0.00000 0.00000 0.00154 0.00155 0.39544 D29 1.23921 0.00000 0.00000 -0.00346 -0.00346 1.23575 D30 -3.04996 0.00001 0.00000 -0.00392 -0.00393 -3.05388 D31 -0.90417 0.00000 0.00000 -0.00417 -0.00418 -0.90835 D32 -2.91745 -0.00001 0.00000 -0.00428 -0.00428 -2.92173 D33 -0.92343 0.00000 0.00000 -0.00475 -0.00474 -0.92817 D34 1.22235 -0.00001 0.00000 -0.00500 -0.00500 1.21735 D35 -0.94042 0.00000 0.00000 -0.00274 -0.00274 -0.94316 D36 1.05360 0.00001 0.00000 -0.00320 -0.00321 1.05039 D37 -3.08380 -0.00001 0.00000 -0.00346 -0.00346 -3.08726 D38 -0.87056 -0.00002 0.00000 -0.00101 -0.00099 -0.87155 D39 0.39708 0.00000 0.00000 0.00145 0.00144 0.39851 D40 1.95885 -0.00001 0.00000 0.00744 0.00743 1.96629 D41 -1.57465 -0.00002 0.00000 0.00023 0.00022 -1.57443 D42 -0.00467 0.00002 0.00000 0.00386 0.00386 -0.00082 D43 -0.46154 0.00005 0.00000 0.00386 0.00386 -0.45768 D44 -1.78819 0.00008 0.00000 0.00543 0.00544 -1.78276 D45 1.78827 0.00002 0.00000 0.00140 0.00140 1.78967 D46 -1.78598 -0.00002 0.00000 -0.00211 -0.00211 -1.78809 D47 -2.24285 0.00000 0.00000 -0.00211 -0.00211 -2.24496 D48 2.71369 0.00003 0.00000 -0.00054 -0.00053 2.71315 D49 0.00697 -0.00003 0.00000 -0.00457 -0.00457 0.00239 D50 1.77282 -0.00002 0.00000 0.00533 0.00532 1.77815 D51 1.31596 0.00001 0.00000 0.00533 0.00533 1.32128 D52 -0.01070 0.00004 0.00000 0.00690 0.00690 -0.00379 D53 -2.71742 -0.00002 0.00000 0.00287 0.00286 -2.71455 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.012017 0.001800 NO RMS Displacement 0.002582 0.001200 NO Predicted change in Energy=-2.347206D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200252 -1.444393 0.513201 2 1 0 0.050232 -2.492006 0.410846 3 1 0 0.056257 -1.033433 1.484806 4 6 0 -1.159164 -0.862346 -0.290812 5 1 0 -1.668154 -1.453868 -1.051257 6 6 0 -1.340670 0.537035 -0.297484 7 1 0 -1.982360 0.971850 -1.063366 8 6 0 -0.564298 1.351828 0.500479 9 1 0 -0.211114 1.028719 1.474717 10 1 0 -0.586369 2.427409 0.386611 11 6 0 1.356265 0.868832 -0.247302 12 1 0 1.129941 1.392353 -1.168199 13 1 0 1.801587 1.490462 0.519111 14 6 0 1.531669 -0.501843 -0.240697 15 1 0 2.121463 -0.982855 0.529677 16 1 0 1.447592 -1.073368 -1.157287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081994 0.000000 3 H 1.085681 1.811316 0.000000 4 C 1.380119 2.147267 2.158551 0.000000 5 H 2.145309 2.483611 3.095477 1.089608 0.000000 6 C 2.425659 3.407555 2.755782 1.411119 2.153861 7 H 3.391121 4.278204 3.830183 2.153779 2.446013 8 C 2.819848 3.893680 2.653951 2.425402 3.390916 9 H 2.653473 3.687225 2.079437 2.755362 3.829719 10 H 3.893066 4.960493 3.687333 3.407269 4.278087 11 C 2.890004 3.665258 2.882504 3.053892 3.897228 12 H 3.555791 4.329827 3.751756 3.330688 3.992992 13 H 3.552572 4.351898 3.216953 3.867522 4.813962 14 C 2.110999 2.565135 2.331693 2.715338 3.435437 15 H 2.367203 2.565474 2.275941 3.383821 4.133086 16 H 2.375622 2.534599 2.986313 2.755084 3.140684 6 7 8 9 10 6 C 0.000000 7 H 1.089681 0.000000 8 C 1.379633 2.144970 0.000000 9 H 2.158320 3.095547 1.085485 0.000000 10 H 2.147200 2.483923 1.081817 1.811387 0.000000 11 C 2.717732 3.438457 2.116843 2.334008 2.569987 12 H 2.755655 3.142329 2.378356 2.985911 2.536631 13 H 3.383730 4.134180 2.370016 2.275380 2.568610 14 C 3.054968 3.898327 2.894567 2.884885 3.668803 15 H 3.870482 4.816640 3.558779 3.221871 4.356916 16 H 3.332727 3.994535 3.560543 3.754666 4.333134 11 12 13 14 15 11 C 0.000000 12 H 1.083212 0.000000 13 H 1.082647 1.818721 0.000000 14 C 1.381868 2.147003 2.149288 0.000000 15 H 2.148946 3.083426 2.493938 1.082916 0.000000 16 H 2.146754 2.486122 3.083641 1.083442 1.818830 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 0.357596 1.413945 0.510008 2 1 0 0.228821 2.482826 0.402210 3 1 0 0.049015 1.038984 1.481031 4 6 0 1.249673 0.723079 -0.284745 5 1 0 1.828146 1.249562 -1.043315 6 6 0 1.270626 -0.687884 -0.285300 7 1 0 1.864053 -1.196187 -1.044825 8 6 0 0.400814 -1.405573 0.509519 9 1 0 0.079795 -1.040225 1.479955 10 1 0 0.301026 -2.477141 0.399467 11 6 0 -1.446840 -0.710154 -0.254413 12 1 0 -1.275063 -1.259935 -1.171791 13 1 0 -1.965534 -1.273775 0.510709 14 6 0 -1.465001 0.671594 -0.253781 15 1 0 -2.001641 1.219902 0.510471 16 1 0 -1.309826 1.225944 -1.171640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4001097 3.8672396 2.4564384 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 144.0551550621 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: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\unfrozen-PM6-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.000505 0.000111 0.012991 Ang= 1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860494550 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083871 0.000036111 -0.000022237 2 1 -0.000006419 0.000003706 -0.000002234 3 1 -0.000015530 -0.000017919 -0.000002080 4 6 -0.000022293 0.000202616 -0.000008169 5 1 -0.000007207 -0.000001150 0.000010685 6 6 -0.000075155 -0.000314441 -0.000133138 7 1 -0.000015143 -0.000004053 0.000015025 8 6 0.000384554 0.000044788 -0.000045858 9 1 -0.000007796 0.000027184 0.000034134 10 1 -0.000058929 0.000027157 0.000035449 11 6 -0.000319451 0.000154730 0.000120707 12 1 0.000021612 0.000013440 -0.000029569 13 1 0.000072351 0.000011178 0.000002777 14 6 -0.000078029 -0.000197130 0.000042465 15 1 0.000012195 0.000004956 -0.000012635 16 1 0.000031369 0.000008827 -0.000005322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384554 RMS 0.000104981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201486 RMS 0.000038641 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 --- -0.05927 0.00237 0.00645 0.00714 0.00833 Eigenvalues --- 0.01088 0.01237 0.01609 0.01738 0.01834 Eigenvalues --- 0.02010 0.02425 0.02491 0.02534 0.02890 Eigenvalues --- 0.02977 0.03701 0.03926 0.04233 0.04355 Eigenvalues --- 0.04806 0.05392 0.06139 0.06576 0.08344 Eigenvalues --- 0.10725 0.10934 0.12163 0.22230 0.22580 Eigenvalues --- 0.24584 0.24929 0.26440 0.26961 0.27044 Eigenvalues --- 0.27247 0.27432 0.27707 0.39697 0.58716 Eigenvalues --- 0.60252 0.67507 Eigenvectors required to have negative eigenvalues: R13 R4 D6 D53 D5 1 -0.53848 -0.50241 0.19300 0.17155 0.17109 D20 A6 D48 D23 A19 1 -0.16782 -0.15777 -0.15507 -0.14008 -0.13753 RFO step: Lambda0=1.049091041D-06 Lambda=-1.18182559D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076803 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04467 0.00000 0.00000 -0.00012 -0.00012 2.04455 R2 2.05164 0.00000 0.00000 -0.00018 -0.00018 2.05146 R3 2.60805 0.00002 0.00000 -0.00056 -0.00056 2.60748 R4 3.98921 -0.00008 0.00000 0.00607 0.00607 3.99528 R5 4.40626 -0.00002 0.00000 0.00215 0.00215 4.40842 R6 4.30090 0.00000 0.00000 -0.00001 -0.00001 4.30089 R7 2.05906 0.00000 0.00000 0.00010 0.00010 2.05916 R8 2.66663 -0.00018 0.00000 0.00003 0.00003 2.66666 R9 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R10 2.60713 0.00020 0.00000 0.00013 0.00013 2.60726 R11 2.05127 0.00002 0.00000 0.00007 0.00007 2.05134 R12 2.04434 0.00002 0.00000 0.00015 0.00015 2.04448 R13 4.00025 -0.00017 0.00000 -0.00168 -0.00168 3.99857 R14 4.29985 -0.00004 0.00000 -0.00038 -0.00038 4.29946 R15 2.04697 0.00003 0.00000 0.00016 0.00016 2.04713 R16 2.04591 0.00004 0.00000 0.00023 0.00023 2.04613 R17 2.61135 0.00014 0.00000 -0.00025 -0.00025 2.61110 R18 2.04641 0.00000 0.00000 -0.00018 -0.00018 2.04623 R19 2.04741 0.00000 0.00000 -0.00016 -0.00016 2.04724 A1 1.97846 -0.00001 0.00000 0.00015 0.00015 1.97861 A2 2.11073 0.00000 0.00000 0.00037 0.00037 2.11110 A3 1.78093 0.00000 0.00000 0.00039 0.00039 1.78132 A4 2.12454 0.00001 0.00000 0.00050 0.00050 2.12504 A5 1.74536 -0.00001 0.00000 -0.00127 -0.00127 1.74409 A6 1.41743 -0.00002 0.00000 0.00173 0.00173 1.41916 A7 2.09693 -0.00001 0.00000 -0.00008 -0.00008 2.09685 A8 2.10639 0.00003 0.00000 0.00047 0.00047 2.10686 A9 2.06573 -0.00002 0.00000 -0.00026 -0.00026 2.06547 A10 2.06551 0.00000 0.00000 -0.00012 -0.00012 2.06538 A11 2.10663 0.00001 0.00000 0.00036 0.00036 2.10699 A12 2.09699 0.00000 0.00000 -0.00016 -0.00016 2.09683 A13 2.12517 -0.00001 0.00000 0.00026 0.00026 2.12543 A14 2.11160 0.00001 0.00000 -0.00038 -0.00038 2.11122 A15 1.74314 -0.00002 0.00000 0.00056 0.00056 1.74370 A16 1.97910 -0.00001 0.00000 -0.00045 -0.00045 1.97865 A17 1.52471 0.00003 0.00000 -0.00028 -0.00028 1.52443 A18 1.78051 0.00003 0.00000 0.00117 0.00117 1.78168 A19 1.42070 -0.00003 0.00000 0.00048 0.00048 1.42118 A20 1.57128 0.00001 0.00000 -0.00016 -0.00016 1.57112 A21 1.56290 0.00002 0.00000 0.00109 0.00110 1.56400 A22 1.91749 0.00000 0.00000 0.00039 0.00039 1.91788 A23 1.99355 0.00000 0.00000 -0.00020 -0.00020 1.99335 A24 2.10595 -0.00001 0.00000 -0.00001 -0.00001 2.10594 A25 2.11056 0.00000 0.00000 -0.00034 -0.00034 2.11022 A26 1.38670 -0.00003 0.00000 -0.00087 -0.00087 1.38584 A27 1.91819 -0.00001 0.00000 -0.00027 -0.00027 1.91791 A28 1.56525 0.00002 0.00000 -0.00111 -0.00111 1.56414 A29 1.57373 0.00001 0.00000 -0.00129 -0.00129 1.57244 A30 1.72071 0.00000 0.00000 0.00002 0.00002 1.72073 A31 2.04507 0.00001 0.00000 -0.00163 -0.00163 2.04344 A32 2.10961 0.00000 0.00000 0.00047 0.00047 2.11008 A33 2.10522 0.00000 0.00000 0.00043 0.00043 2.10565 A34 1.99302 0.00000 0.00000 0.00018 0.00017 1.99319 D1 1.38491 0.00001 0.00000 -0.00006 -0.00006 1.38485 D2 -2.14554 0.00000 0.00000 0.00275 0.00275 -2.14278 D3 -0.01394 0.00001 0.00000 0.00136 0.00136 -0.01258 D4 -2.97274 0.00000 0.00000 0.00057 0.00057 -2.97217 D5 -2.73770 0.00002 0.00000 -0.00162 -0.00162 -2.73932 D6 0.58668 0.00002 0.00000 -0.00241 -0.00241 0.58428 D7 1.91725 0.00000 0.00000 0.00109 0.00109 1.91834 D8 -1.04155 0.00000 0.00000 0.00031 0.00031 -1.04125 D9 3.08881 -0.00001 0.00000 -0.00007 -0.00007 3.08873 D10 -1.04873 0.00000 0.00000 -0.00010 -0.00010 -1.04883 D11 0.94428 0.00000 0.00000 0.00008 0.00008 0.94436 D12 0.90984 0.00000 0.00000 -0.00013 -0.00013 0.90971 D13 3.05550 0.00001 0.00000 -0.00016 -0.00016 3.05534 D14 -1.23468 0.00000 0.00000 0.00002 0.00002 -1.23466 D15 -2.15224 -0.00001 0.00000 0.00008 0.00008 -2.15216 D16 2.96131 0.00002 0.00000 0.00150 0.00150 2.96281 D17 -0.00115 0.00001 0.00000 0.00101 0.00101 -0.00014 D18 -0.00069 0.00001 0.00000 0.00071 0.00071 0.00002 D19 -2.96315 0.00000 0.00000 0.00022 0.00022 -2.96293 D20 -0.58364 -0.00001 0.00000 0.00019 0.00019 -0.58345 D21 2.96941 0.00004 0.00000 0.00195 0.00195 2.97136 D22 1.03996 0.00001 0.00000 0.00026 0.00026 1.04022 D23 2.74031 -0.00003 0.00000 -0.00032 -0.00032 2.73999 D24 0.01017 0.00003 0.00000 0.00145 0.00145 0.01162 D25 -1.91928 0.00000 0.00000 -0.00024 -0.00024 -1.91952 D26 2.14048 0.00001 0.00000 0.00039 0.00039 2.14087 D27 -1.38398 -0.00003 0.00000 -0.00125 -0.00125 -1.38523 D28 0.39544 0.00001 0.00000 -0.00011 -0.00011 0.39533 D29 1.23575 0.00001 0.00000 0.00050 0.00050 1.23624 D30 -3.05388 0.00001 0.00000 0.00030 0.00030 -3.05359 D31 -0.90835 0.00002 0.00000 0.00048 0.00048 -0.90787 D32 -2.92173 0.00001 0.00000 0.00074 0.00074 -2.92099 D33 -0.92817 0.00001 0.00000 0.00054 0.00054 -0.92763 D34 1.21735 0.00002 0.00000 0.00073 0.00073 1.21808 D35 -0.94316 0.00000 0.00000 0.00027 0.00027 -0.94289 D36 1.05039 0.00000 0.00000 0.00007 0.00007 1.05046 D37 -3.08726 0.00001 0.00000 0.00026 0.00026 -3.08700 D38 -0.87155 0.00003 0.00000 0.00077 0.00077 -0.87078 D39 0.39851 0.00001 0.00000 -0.00006 -0.00006 0.39846 D40 1.96629 0.00003 0.00000 0.00027 0.00027 1.96655 D41 -1.57443 0.00000 0.00000 -0.00115 -0.00115 -1.57557 D42 -0.00082 0.00001 0.00000 -0.00018 -0.00018 -0.00100 D43 -0.45768 0.00000 0.00000 0.00009 0.00009 -0.45759 D44 -1.78276 -0.00001 0.00000 0.00117 0.00117 -1.78158 D45 1.78967 0.00001 0.00000 -0.00179 -0.00179 1.78788 D46 -1.78809 0.00000 0.00000 -0.00025 -0.00025 -1.78834 D47 -2.24496 0.00000 0.00000 0.00003 0.00003 -2.24493 D48 2.71315 -0.00001 0.00000 0.00111 0.00111 2.71426 D49 0.00239 0.00000 0.00000 -0.00185 -0.00185 0.00054 D50 1.77815 0.00004 0.00000 0.00131 0.00131 1.77945 D51 1.32128 0.00003 0.00000 0.00158 0.00158 1.32286 D52 -0.00379 0.00002 0.00000 0.00266 0.00266 -0.00113 D53 -2.71455 0.00004 0.00000 -0.00030 -0.00030 -2.71485 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002872 0.001800 NO RMS Displacement 0.000768 0.001200 YES Predicted change in Energy=-6.636421D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201698 -1.445637 0.513735 2 1 0 0.048712 -2.493190 0.411254 3 1 0 0.056228 -1.034299 1.484698 4 6 0 -1.159305 -0.862782 -0.290736 5 1 0 -1.668617 -1.453998 -1.051279 6 6 0 -1.340236 0.536688 -0.297630 7 1 0 -1.982249 0.971462 -1.063267 8 6 0 -0.563619 1.351743 0.499944 9 1 0 -0.210091 1.029164 1.474272 10 1 0 -0.587167 2.427418 0.386522 11 6 0 1.356435 0.869520 -0.247126 12 1 0 1.130071 1.393276 -1.167977 13 1 0 1.802544 1.491049 0.519080 14 6 0 1.532609 -0.500923 -0.240967 15 1 0 2.121458 -0.982388 0.529711 16 1 0 1.447548 -1.072725 -1.157190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081931 0.000000 3 H 1.085584 1.811271 0.000000 4 C 1.379821 2.147167 2.158496 0.000000 5 H 2.145038 2.483574 3.095547 1.089661 0.000000 6 C 2.425736 3.407617 2.755867 1.411134 2.153753 7 H 3.391116 4.278181 3.830221 2.153716 2.445683 8 C 2.820729 3.894397 2.654646 2.425724 3.391091 9 H 2.654683 3.688355 2.080604 2.756033 3.830378 10 H 3.894268 4.961586 3.688283 3.407556 4.278107 11 C 2.892515 3.667619 2.883449 3.054786 3.898248 12 H 3.558257 4.332197 3.752725 3.331755 3.994151 13 H 3.555438 4.354505 3.218605 3.868962 4.815422 14 C 2.114209 2.568360 2.332833 2.716582 3.436976 15 H 2.368947 2.567651 2.275933 3.383910 4.133595 16 H 2.377197 2.536628 2.986104 2.755086 3.141189 6 7 8 9 10 6 C 0.000000 7 H 1.089683 0.000000 8 C 1.379701 2.144937 0.000000 9 H 2.158563 3.095638 1.085520 0.000000 10 H 2.147100 2.483536 1.081894 1.811215 0.000000 11 C 2.717602 3.438501 2.115953 2.332960 2.570242 12 H 2.755660 3.142519 2.377450 2.984977 2.536696 13 H 3.384507 4.135028 2.370337 2.275177 2.570035 14 C 3.055010 3.898503 2.894044 2.884478 3.669111 15 H 3.869807 4.816173 3.557906 3.220972 4.357056 16 H 3.331784 3.993873 3.559344 3.753704 4.332910 11 12 13 14 15 11 C 0.000000 12 H 1.083294 0.000000 13 H 1.082766 1.818774 0.000000 14 C 1.381735 2.146946 2.149067 0.000000 15 H 2.149024 3.083630 2.493935 1.082818 0.000000 16 H 2.146819 2.486376 3.083640 1.083355 1.818777 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 0.372977 1.411593 0.510020 2 1 0 0.254630 2.481564 0.401714 3 1 0 0.059408 1.039795 1.480553 4 6 0 1.256856 0.711176 -0.285016 5 1 0 1.840627 1.231405 -1.043919 6 6 0 1.263547 -0.699941 -0.285281 7 1 0 1.852280 -1.214251 -1.044418 8 6 0 0.386611 -1.409103 0.509481 9 1 0 0.068823 -1.040787 1.479897 10 1 0 0.277880 -2.479967 0.400289 11 6 0 -1.453871 -0.696909 -0.253841 12 1 0 -1.287499 -1.248903 -1.170983 13 1 0 -1.978710 -1.254997 0.511316 14 6 0 -1.459424 0.684814 -0.254166 15 1 0 -1.989667 1.238913 0.510237 16 1 0 -1.297949 1.237451 -1.171868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3987743 3.8656378 2.4553350 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 144.0432842107 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: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\unfrozen-PM6-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000163 -0.000067 0.004836 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860196393 A.U. after 12 cycles NFock= 11 Conv=0.74D-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 -0.000146740 0.000006344 -0.000013210 2 1 0.000005848 0.000004806 -0.000006423 3 1 0.000017235 0.000001634 -0.000013863 4 6 0.000061407 -0.000087753 0.000067122 5 1 0.000007049 0.000002690 -0.000006089 6 6 0.000022727 0.000083656 0.000040204 7 1 0.000009263 -0.000000327 -0.000007250 8 6 -0.000081025 -0.000034280 -0.000008293 9 1 0.000003614 -0.000005907 -0.000000764 10 1 0.000009303 0.000000364 -0.000003897 11 6 0.000062766 -0.000086843 -0.000027919 12 1 -0.000000386 -0.000001305 -0.000002073 13 1 -0.000020513 0.000001755 0.000004333 14 6 0.000071487 0.000120322 -0.000034186 15 1 -0.000014105 -0.000002263 0.000005006 16 1 -0.000007931 -0.000002894 0.000007301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146740 RMS 0.000043171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097420 RMS 0.000016906 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 --- -0.06422 0.00213 0.00615 0.00710 0.00843 Eigenvalues --- 0.01085 0.01242 0.01609 0.01779 0.01853 Eigenvalues --- 0.02009 0.02439 0.02481 0.02586 0.02884 Eigenvalues --- 0.02975 0.03699 0.03924 0.04247 0.04355 Eigenvalues --- 0.04798 0.05393 0.06124 0.06572 0.08361 Eigenvalues --- 0.10731 0.10934 0.12163 0.22230 0.22582 Eigenvalues --- 0.24584 0.24929 0.26441 0.26961 0.27044 Eigenvalues --- 0.27248 0.27431 0.27706 0.39818 0.58681 Eigenvalues --- 0.60255 0.67488 Eigenvectors required to have negative eigenvalues: R4 R13 D6 D5 A6 1 -0.55588 -0.48808 0.20592 0.17926 -0.17163 D53 R5 D48 D20 D2 1 0.16325 -0.15792 -0.15475 -0.15253 -0.13406 RFO step: Lambda0=1.676251807D-07 Lambda=-1.84552385D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052594 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04455 R2 2.05146 -0.00001 0.00000 -0.00004 -0.00004 2.05142 R3 2.60748 -0.00010 0.00000 -0.00009 -0.00009 2.60739 R4 3.99528 0.00006 0.00000 0.00063 0.00063 3.99591 R5 4.40842 0.00001 0.00000 -0.00029 -0.00029 4.40812 R6 4.30089 0.00000 0.00000 -0.00120 -0.00120 4.29969 R7 2.05916 0.00000 0.00000 0.00002 0.00002 2.05918 R8 2.66666 0.00004 0.00000 -0.00008 -0.00008 2.66657 R9 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05918 R10 2.60726 -0.00007 0.00000 0.00011 0.00011 2.60737 R11 2.05134 0.00000 0.00000 0.00007 0.00007 2.05141 R12 2.04448 0.00000 0.00000 0.00005 0.00005 2.04453 R13 3.99857 0.00003 0.00000 -0.00220 -0.00220 3.99637 R14 4.29946 0.00001 0.00000 0.00030 0.00030 4.29976 R15 2.04713 0.00000 0.00000 0.00006 0.00006 2.04719 R16 2.04613 0.00000 0.00000 0.00004 0.00004 2.04617 R17 2.61110 -0.00008 0.00000 0.00004 0.00004 2.61114 R18 2.04623 -0.00001 0.00000 -0.00003 -0.00003 2.04620 R19 2.04724 0.00000 0.00000 -0.00004 -0.00004 2.04721 A1 1.97861 0.00000 0.00000 -0.00002 -0.00002 1.97859 A2 2.11110 0.00000 0.00000 0.00000 0.00000 2.11109 A3 1.78132 0.00000 0.00000 0.00008 0.00008 1.78140 A4 2.12504 0.00001 0.00000 0.00017 0.00017 2.12521 A5 1.74409 0.00001 0.00000 -0.00001 -0.00001 1.74408 A6 1.41916 0.00002 0.00000 0.00078 0.00078 1.41993 A7 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A8 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10683 A9 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06546 A10 2.06538 0.00000 0.00000 0.00007 0.00007 2.06546 A11 2.10699 0.00000 0.00000 -0.00015 -0.00015 2.10685 A12 2.09683 0.00000 0.00000 0.00002 0.00002 2.09685 A13 2.12543 0.00000 0.00000 -0.00022 -0.00022 2.12521 A14 2.11122 0.00000 0.00000 -0.00008 -0.00008 2.11114 A15 1.74370 0.00001 0.00000 0.00023 0.00023 1.74393 A16 1.97865 0.00000 0.00000 -0.00002 -0.00002 1.97863 A17 1.52443 0.00000 0.00000 0.00102 0.00102 1.52545 A18 1.78168 -0.00001 0.00000 -0.00042 -0.00042 1.78127 A19 1.42118 0.00000 0.00000 -0.00131 -0.00131 1.41986 A20 1.57112 0.00000 0.00000 0.00106 0.00106 1.57218 A21 1.56400 -0.00001 0.00000 -0.00018 -0.00018 1.56382 A22 1.91788 0.00000 0.00000 -0.00003 -0.00003 1.91786 A23 1.99335 0.00000 0.00000 -0.00009 -0.00009 1.99326 A24 2.10594 0.00000 0.00000 -0.00020 -0.00020 2.10574 A25 2.11022 0.00000 0.00000 -0.00005 -0.00005 2.11017 A26 1.38584 0.00001 0.00000 -0.00015 -0.00015 1.38568 A27 1.91791 0.00000 0.00000 0.00004 0.00004 1.91795 A28 1.56414 -0.00001 0.00000 -0.00007 -0.00007 1.56408 A29 1.57244 0.00000 0.00000 -0.00026 -0.00026 1.57218 A30 1.72073 0.00000 0.00000 0.00045 0.00045 1.72118 A31 2.04344 -0.00001 0.00000 -0.00036 -0.00036 2.04308 A32 2.11008 0.00000 0.00000 0.00003 0.00003 2.11010 A33 2.10565 0.00000 0.00000 0.00007 0.00007 2.10571 A34 1.99319 0.00000 0.00000 0.00002 0.00002 1.99321 D1 1.38485 -0.00001 0.00000 0.00015 0.00015 1.38500 D2 -2.14278 0.00001 0.00000 0.00054 0.00054 -2.14225 D3 -0.01258 0.00000 0.00000 0.00029 0.00029 -0.01229 D4 -2.97217 0.00001 0.00000 0.00053 0.00053 -2.97163 D5 -2.73932 -0.00002 0.00000 -0.00013 -0.00013 -2.73945 D6 0.58428 -0.00001 0.00000 0.00012 0.00012 0.58440 D7 1.91834 0.00000 0.00000 0.00038 0.00038 1.91872 D8 -1.04125 0.00001 0.00000 0.00063 0.00063 -1.04062 D9 3.08873 0.00000 0.00000 -0.00092 -0.00092 3.08782 D10 -1.04883 0.00000 0.00000 -0.00091 -0.00091 -1.04973 D11 0.94436 0.00000 0.00000 -0.00088 -0.00088 0.94348 D12 0.90971 0.00000 0.00000 -0.00094 -0.00094 0.90877 D13 3.05534 0.00000 0.00000 -0.00093 -0.00093 3.05441 D14 -1.23466 0.00000 0.00000 -0.00091 -0.00091 -1.23556 D15 -2.15216 0.00000 0.00000 -0.00095 -0.00095 -2.15310 D16 2.96281 -0.00001 0.00000 -0.00038 -0.00038 2.96243 D17 -0.00014 0.00000 0.00000 -0.00003 -0.00003 -0.00017 D18 0.00002 0.00000 0.00000 -0.00014 -0.00014 -0.00012 D19 -2.96293 0.00000 0.00000 0.00021 0.00021 -2.96272 D20 -0.58345 0.00000 0.00000 -0.00078 -0.00078 -0.58423 D21 2.97136 0.00000 0.00000 0.00015 0.00015 2.97151 D22 1.04022 0.00000 0.00000 0.00053 0.00053 1.04075 D23 2.73999 0.00001 0.00000 -0.00043 -0.00043 2.73956 D24 0.01162 0.00000 0.00000 0.00050 0.00050 0.01212 D25 -1.91952 0.00001 0.00000 0.00089 0.00089 -1.91864 D26 2.14087 0.00000 0.00000 0.00123 0.00123 2.14211 D27 -1.38523 0.00001 0.00000 0.00036 0.00036 -1.38487 D28 0.39533 0.00000 0.00000 0.00034 0.00034 0.39567 D29 1.23624 0.00000 0.00000 -0.00077 -0.00077 1.23547 D30 -3.05359 0.00000 0.00000 -0.00087 -0.00087 -3.05445 D31 -0.90787 0.00000 0.00000 -0.00100 -0.00100 -0.90887 D32 -2.92099 0.00000 0.00000 -0.00080 -0.00080 -2.92179 D33 -0.92763 0.00000 0.00000 -0.00090 -0.00090 -0.92853 D34 1.21808 0.00000 0.00000 -0.00103 -0.00103 1.21705 D35 -0.94289 0.00000 0.00000 -0.00062 -0.00062 -0.94352 D36 1.05046 0.00000 0.00000 -0.00072 -0.00072 1.04974 D37 -3.08700 0.00000 0.00000 -0.00086 -0.00086 -3.08786 D38 -0.87078 -0.00001 0.00000 -0.00039 -0.00039 -0.87117 D39 0.39846 0.00000 0.00000 0.00030 0.00030 0.39876 D40 1.96655 0.00000 0.00000 0.00138 0.00138 1.96793 D41 -1.57557 0.00000 0.00000 0.00046 0.00046 -1.57511 D42 -0.00100 0.00000 0.00000 0.00105 0.00105 0.00005 D43 -0.45759 0.00001 0.00000 0.00081 0.00081 -0.45678 D44 -1.78158 0.00001 0.00000 0.00109 0.00109 -1.78049 D45 1.78788 0.00000 0.00000 0.00077 0.00077 1.78865 D46 -1.78834 0.00000 0.00000 -0.00017 -0.00017 -1.78851 D47 -2.24493 0.00000 0.00000 -0.00041 -0.00041 -2.24534 D48 2.71426 0.00001 0.00000 -0.00013 -0.00013 2.71414 D49 0.00054 0.00000 0.00000 -0.00045 -0.00045 0.00009 D50 1.77945 -0.00001 0.00000 0.00077 0.00077 1.78023 D51 1.32286 -0.00001 0.00000 0.00054 0.00054 1.32340 D52 -0.00113 0.00000 0.00000 0.00082 0.00082 -0.00031 D53 -2.71485 -0.00001 0.00000 0.00050 0.00050 -2.71435 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001766 0.001800 YES RMS Displacement 0.000526 0.001200 YES Predicted change in Energy=-8.463353D-09 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) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.1142 -DE/DX = 0.0001 ! ! R5 R(3,14) 2.3328 -DE/DX = 0.0 ! ! R6 R(3,15) 2.2759 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3797 -DE/DX = -0.0001 ! ! R11 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R13 R(8,11) 2.116 -DE/DX = 0.0 ! ! R14 R(9,13) 2.2752 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3817 -DE/DX = -0.0001 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0834 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3658 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9569 -DE/DX = 0.0 ! ! A3 A(2,1,14) 102.0621 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.7559 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.9291 -DE/DX = 0.0 ! ! A6 A(1,3,15) 81.3116 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1406 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7141 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3428 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3377 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7217 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1395 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7782 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9638 -DE/DX = 0.0 ! ! A15 A(6,8,11) 99.9067 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3685 -DE/DX = 0.0 ! ! A17 A(9,8,11) 87.3435 -DE/DX = 0.0 ! ! A18 A(10,8,11) 102.0828 -DE/DX = 0.0 ! ! A19 A(8,9,13) 81.4275 -DE/DX = 0.0 ! ! A20 A(8,11,12) 90.0186 -DE/DX = 0.0 ! ! A21 A(8,11,13) 89.6106 -DE/DX = 0.0 ! ! A22 A(8,11,14) 109.8866 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2104 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6615 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.9067 -DE/DX = 0.0 ! ! A26 A(9,13,11) 79.4025 -DE/DX = 0.0 ! ! A27 A(1,14,11) 109.8884 -DE/DX = 0.0 ! ! A28 A(1,14,15) 89.6187 -DE/DX = 0.0 ! ! A29 A(1,14,16) 90.0942 -DE/DX = 0.0 ! ! A30 A(3,14,11) 98.5907 -DE/DX = 0.0 ! ! A31 A(3,14,16) 117.0805 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.8984 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6446 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2015 -DE/DX = 0.0 ! ! D1 D(2,1,3,15) 79.3459 -DE/DX = 0.0 ! ! D2 D(4,1,3,15) -122.7724 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -0.7209 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) -170.2926 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -156.9516 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 33.4767 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 109.9127 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -59.659 -DE/DX = 0.0 ! ! D9 D(2,1,14,11) 176.9713 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) -60.0933 -DE/DX = 0.0 ! ! D11 D(2,1,14,16) 54.1081 -DE/DX = 0.0 ! ! D12 D(4,1,14,11) 52.1226 -DE/DX = 0.0 ! ! D13 D(4,1,14,15) 175.0579 -DE/DX = 0.0 ! ! D14 D(4,1,14,16) -70.7407 -DE/DX = 0.0 ! ! D15 D(1,3,14,15) -123.3094 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 169.7565 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.0081 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0012 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -169.7633 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -33.4294 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 170.2464 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) 59.6001 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 156.9899 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.6657 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -109.9806 -DE/DX = 0.0 ! ! D26 D(6,8,9,13) 122.663 -DE/DX = 0.0 ! ! D27 D(10,8,9,13) -79.3677 -DE/DX = 0.0 ! ! D28 D(11,8,9,13) 22.6508 -DE/DX = 0.0 ! ! D29 D(6,8,11,12) 70.8315 -DE/DX = 0.0 ! ! D30 D(6,8,11,13) -174.9577 -DE/DX = 0.0 ! ! D31 D(6,8,11,14) -52.0172 -DE/DX = 0.0 ! ! D32 D(9,8,11,12) -167.3604 -DE/DX = 0.0 ! ! D33 D(9,8,11,13) -53.1495 -DE/DX = 0.0 ! ! D34 D(9,8,11,14) 69.791 -DE/DX = 0.0 ! ! D35 D(10,8,11,12) -54.0237 -DE/DX = 0.0 ! ! D36 D(10,8,11,13) 60.1872 -DE/DX = 0.0 ! ! D37 D(10,8,11,14) -176.8723 -DE/DX = 0.0 ! ! D38 D(8,9,13,11) -49.8919 -DE/DX = 0.0 ! ! D39 D(8,11,13,9) 22.8299 -DE/DX = 0.0 ! ! D40 D(12,11,13,9) 112.6751 -DE/DX = 0.0 ! ! D41 D(14,11,13,9) -90.2737 -DE/DX = 0.0 ! ! D42 D(8,11,14,1) -0.0574 -DE/DX = 0.0 ! ! D43 D(8,11,14,3) -26.2182 -DE/DX = 0.0 ! ! D44 D(8,11,14,15) -102.0773 -DE/DX = 0.0 ! ! D45 D(8,11,14,16) 102.4379 -DE/DX = 0.0 ! ! D46 D(12,11,14,1) -102.4642 -DE/DX = 0.0 ! ! D47 D(12,11,14,3) -128.625 -DE/DX = 0.0 ! ! D48 D(12,11,14,15) 155.5159 -DE/DX = 0.0 ! ! D49 D(12,11,14,16) 0.0311 -DE/DX = 0.0 ! ! D50 D(13,11,14,1) 101.9551 -DE/DX = 0.0 ! ! D51 D(13,11,14,3) 75.7944 -DE/DX = 0.0 ! ! D52 D(13,11,14,15) -0.0648 -DE/DX = 0.0 ! ! D53 D(13,11,14,16) -155.5496 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201698 -1.445637 0.513735 2 1 0 0.048712 -2.493190 0.411254 3 1 0 0.056228 -1.034299 1.484698 4 6 0 -1.159305 -0.862782 -0.290736 5 1 0 -1.668617 -1.453998 -1.051279 6 6 0 -1.340236 0.536688 -0.297630 7 1 0 -1.982249 0.971462 -1.063267 8 6 0 -0.563619 1.351743 0.499944 9 1 0 -0.210091 1.029164 1.474272 10 1 0 -0.587167 2.427418 0.386522 11 6 0 1.356435 0.869520 -0.247126 12 1 0 1.130071 1.393276 -1.167977 13 1 0 1.802544 1.491049 0.519080 14 6 0 1.532609 -0.500923 -0.240967 15 1 0 2.121458 -0.982388 0.529711 16 1 0 1.447548 -1.072725 -1.157190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081931 0.000000 3 H 1.085584 1.811271 0.000000 4 C 1.379821 2.147167 2.158496 0.000000 5 H 2.145038 2.483574 3.095547 1.089661 0.000000 6 C 2.425736 3.407617 2.755867 1.411134 2.153753 7 H 3.391116 4.278181 3.830221 2.153716 2.445683 8 C 2.820729 3.894397 2.654646 2.425724 3.391091 9 H 2.654683 3.688355 2.080604 2.756033 3.830378 10 H 3.894268 4.961586 3.688283 3.407556 4.278107 11 C 2.892515 3.667619 2.883449 3.054786 3.898248 12 H 3.558257 4.332197 3.752725 3.331755 3.994151 13 H 3.555438 4.354505 3.218605 3.868962 4.815422 14 C 2.114209 2.568360 2.332833 2.716582 3.436976 15 H 2.368947 2.567651 2.275933 3.383910 4.133595 16 H 2.377197 2.536628 2.986104 2.755086 3.141189 6 7 8 9 10 6 C 0.000000 7 H 1.089683 0.000000 8 C 1.379701 2.144937 0.000000 9 H 2.158563 3.095638 1.085520 0.000000 10 H 2.147100 2.483536 1.081894 1.811215 0.000000 11 C 2.717602 3.438501 2.115953 2.332960 2.570242 12 H 2.755660 3.142519 2.377450 2.984977 2.536696 13 H 3.384507 4.135028 2.370337 2.275177 2.570035 14 C 3.055010 3.898503 2.894044 2.884478 3.669111 15 H 3.869807 4.816173 3.557906 3.220972 4.357056 16 H 3.331784 3.993873 3.559344 3.753704 4.332910 11 12 13 14 15 11 C 0.000000 12 H 1.083294 0.000000 13 H 1.082766 1.818774 0.000000 14 C 1.381735 2.146946 2.149067 0.000000 15 H 2.149024 3.083630 2.493935 1.082818 0.000000 16 H 2.146819 2.486376 3.083640 1.083355 1.818777 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 0.372977 1.411593 0.510020 2 1 0 0.254630 2.481564 0.401714 3 1 0 0.059408 1.039795 1.480553 4 6 0 1.256856 0.711176 -0.285016 5 1 0 1.840627 1.231405 -1.043919 6 6 0 1.263547 -0.699941 -0.285281 7 1 0 1.852280 -1.214251 -1.044418 8 6 0 0.386611 -1.409103 0.509481 9 1 0 0.068823 -1.040787 1.479897 10 1 0 0.277880 -2.479967 0.400289 11 6 0 -1.453871 -0.696909 -0.253841 12 1 0 -1.287499 -1.248903 -1.170983 13 1 0 -1.978710 -1.254997 0.511316 14 6 0 -1.459424 0.684814 -0.254166 15 1 0 -1.989667 1.238913 0.510237 16 1 0 -1.297949 1.237451 -1.171868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3987743 3.8656378 2.4553350 ********************************************************************** 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 -- -1.05763 -0.95267 -0.92621 -0.80596 -0.75183 Alpha occ. eigenvalues -- -0.65651 -0.61926 -0.58825 -0.53049 -0.51235 Alpha occ. eigenvalues -- -0.50176 -0.46225 -0.46104 -0.44023 -0.42926 Alpha occ. eigenvalues -- -0.32754 -0.32534 Alpha virt. eigenvalues -- 0.01729 0.03068 0.09824 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20971 0.21011 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05763 -0.95267 -0.92621 -0.80596 -0.75183 1 1 C 1S 0.34949 -0.08833 0.47070 0.36863 0.04143 2 1PX 0.04193 -0.11795 0.05623 -0.05889 0.16486 3 1PY -0.09824 0.03925 0.01136 0.08465 -0.02238 4 1PZ -0.05789 0.03532 -0.05762 0.12108 -0.05051 5 2 H 1S 0.12151 -0.01584 0.22682 0.21651 -0.00735 6 3 H 1S 0.16158 -0.00741 0.17521 0.23627 -0.03375 7 4 C 1S 0.42086 -0.30338 0.28836 -0.26973 0.18304 8 1PX -0.08886 -0.01637 -0.08401 -0.15084 0.01539 9 1PY -0.06891 0.06973 0.20415 0.20315 0.12116 10 1PZ 0.05900 -0.01149 0.06475 0.17742 0.00889 11 5 H 1S 0.13876 -0.12334 0.13542 -0.18312 0.11894 12 6 C 1S 0.42079 -0.30451 -0.28739 -0.26954 -0.18318 13 1PX -0.08945 -0.01534 0.08217 -0.14893 -0.01670 14 1PY 0.06810 -0.06907 0.20521 -0.20478 0.12100 15 1PZ 0.05901 -0.01176 -0.06468 0.17736 -0.00852 16 7 H 1S 0.13873 -0.12386 -0.13499 -0.18302 -0.11918 17 8 C 1S 0.34922 -0.09032 -0.47047 0.36875 -0.04117 18 1PX 0.04104 -0.11761 -0.05587 -0.05808 -0.16454 19 1PY 0.09868 -0.04037 0.01084 -0.08524 -0.02376 20 1PZ -0.05782 0.03562 0.05754 0.12095 0.05087 21 9 H 1S 0.16148 -0.00810 -0.17527 0.23630 0.03422 22 10 H 1S 0.12138 -0.01678 -0.22677 0.21655 0.00735 23 11 C 1S 0.27689 0.50600 -0.12037 -0.12814 0.40904 24 1PX 0.04563 -0.04543 -0.03299 0.05767 -0.03568 25 1PY 0.06309 0.14402 0.08463 -0.08272 -0.27865 26 1PZ 0.01251 -0.00514 -0.01086 0.06211 -0.00308 27 12 H 1S 0.11887 0.19648 -0.08250 -0.05944 0.27201 28 13 H 1S 0.11314 0.21053 -0.07972 -0.01917 0.28974 29 14 C 1S 0.27707 0.50647 0.11819 -0.12776 -0.40904 30 1PX 0.04619 -0.04422 0.03261 0.05702 0.03817 31 1PY -0.06260 -0.14406 0.08560 0.08348 -0.27829 32 1PZ 0.01258 -0.00505 0.01097 0.06218 0.00332 33 15 H 1S 0.11322 0.21087 0.07883 -0.01891 -0.28972 34 16 H 1S 0.11895 0.19681 0.08159 -0.05929 -0.27198 6 7 8 9 10 O O O O O Eigenvalues -- -0.65651 -0.61926 -0.58825 -0.53049 -0.51235 1 1 C 1S -0.23976 0.06023 -0.00936 -0.00418 0.02897 2 1PX 0.15041 0.01389 -0.08349 -0.24114 -0.00954 3 1PY -0.11825 0.34645 0.09823 0.04714 0.04689 4 1PZ -0.25322 -0.15508 0.15873 0.30684 0.14840 5 2 H 1S -0.18730 0.26326 0.05762 0.03541 0.03243 6 3 H 1S -0.24403 -0.14794 0.10448 0.23683 0.10607 7 4 C 1S 0.28063 0.00124 0.02518 -0.02000 -0.01948 8 1PX 0.06965 0.12886 0.20786 0.18782 0.13941 9 1PY 0.16714 0.29785 -0.03692 -0.28522 0.05590 10 1PZ -0.11748 -0.23152 -0.13235 -0.16024 -0.06993 11 5 H 1S 0.25972 0.24382 0.13842 0.04718 0.10167 12 6 C 1S -0.28062 0.00148 0.02490 -0.01981 -0.02004 13 1PX -0.07127 0.13173 0.20732 0.18515 0.14100 14 1PY 0.16613 -0.29665 0.03911 0.28696 -0.05457 15 1PZ 0.11730 -0.23181 -0.13212 -0.16024 -0.07154 16 7 H 1S -0.25952 0.24408 0.13807 0.04740 0.10262 17 8 C 1S 0.23986 0.05994 -0.00904 -0.00425 0.02856 18 1PX -0.14942 0.01718 -0.08257 -0.24078 -0.00978 19 1PY -0.12013 -0.34603 -0.09914 -0.04930 -0.05117 20 1PZ 0.25284 -0.15557 0.15891 0.30686 0.14715 21 9 H 1S 0.24384 -0.14817 0.10479 0.23694 0.10433 22 10 H 1S 0.18758 0.26300 0.05776 0.03519 0.03535 23 11 C 1S -0.14373 0.01060 -0.00309 -0.02077 0.02198 24 1PX 0.03146 -0.00528 -0.20002 0.11076 0.11332 25 1PY 0.09377 -0.09583 -0.04526 -0.19025 0.56195 26 1PZ 0.04927 -0.13624 0.42625 -0.22197 -0.03021 27 12 H 1S -0.12445 0.11926 -0.24218 0.19870 -0.17006 28 13 H 1S -0.07780 -0.02104 0.28214 -0.07467 -0.25534 29 14 C 1S 0.14377 0.01012 -0.00301 -0.02070 0.02217 30 1PX -0.03215 -0.00596 -0.20053 0.10908 0.11797 31 1PY 0.09350 0.09543 0.04391 0.19107 -0.56098 32 1PZ -0.05009 -0.13616 0.42617 -0.22187 -0.02949 33 15 H 1S 0.07747 -0.02126 0.28220 -0.07449 -0.25506 34 16 H 1S 0.12491 0.11887 -0.24212 0.19860 -0.17022 11 12 13 14 15 O O O O O Eigenvalues -- -0.50176 -0.46225 -0.46104 -0.44023 -0.42926 1 1 C 1S -0.05063 -0.00773 0.05257 0.00575 0.01050 2 1PX -0.08954 0.31181 0.11774 0.07322 0.10580 3 1PY 0.48446 -0.04541 0.01132 0.33039 0.05706 4 1PZ -0.11675 0.23028 -0.29181 -0.03756 -0.23660 5 2 H 1S 0.34740 -0.08583 0.05258 0.26981 0.06221 6 3 H 1S -0.18624 0.09407 -0.19921 -0.15883 -0.18432 7 4 C 1S -0.06373 0.02393 -0.06533 0.04692 -0.02030 8 1PX 0.14347 0.28705 -0.24738 0.04397 -0.14711 9 1PY 0.00516 0.18653 -0.02393 -0.38688 0.00522 10 1PZ -0.20147 0.27365 0.21006 0.19882 0.13749 11 5 H 1S 0.12741 0.05798 -0.27172 -0.22286 -0.16161 12 6 C 1S 0.06358 0.02213 0.06582 0.04702 0.02027 13 1PX -0.14215 0.28241 0.25497 0.04087 0.14709 14 1PY 0.00297 -0.18323 -0.02680 0.38721 0.00556 15 1PZ 0.20125 0.27856 -0.20329 0.19821 -0.13765 16 7 H 1S -0.12655 0.05111 0.27350 -0.22209 0.16216 17 8 C 1S 0.05086 -0.00632 -0.05274 0.00571 -0.01052 18 1PX 0.08527 0.31382 -0.10988 0.07555 -0.10628 19 1PY 0.48495 0.04765 0.01164 -0.32935 0.05681 20 1PZ 0.11835 0.22233 0.29769 -0.03697 0.23670 21 9 H 1S 0.18710 0.08853 0.20181 -0.15814 0.18459 22 10 H 1S -0.34726 -0.08427 -0.05509 0.26948 -0.06294 23 11 C 1S 0.02242 0.01006 -0.00095 0.00365 -0.00034 24 1PX 0.00019 -0.30122 -0.12276 -0.16884 0.15863 25 1PY -0.00113 -0.03554 0.00097 0.10780 0.00154 26 1PZ 0.04523 -0.19278 0.26745 -0.04960 -0.37575 27 12 H 1S -0.02517 0.09403 -0.19862 -0.03109 0.27939 28 13 H 1S 0.03384 0.02229 0.20569 -0.00899 -0.28245 29 14 C 1S -0.02222 0.01005 0.00122 0.00351 0.00035 30 1PX 0.00072 -0.30484 0.11552 -0.16824 -0.15865 31 1PY -0.00590 0.03297 0.00268 -0.10922 0.00039 32 1PZ -0.04564 -0.18637 -0.27202 -0.04920 0.37582 33 15 H 1S -0.03600 0.02763 -0.20506 -0.00862 0.28244 34 16 H 1S 0.02378 0.08937 0.20085 -0.03139 -0.27951 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32534 0.01729 0.03068 0.09824 1 1 C 1S 0.05533 -0.04734 -0.08121 -0.01873 -0.04938 2 1PX -0.46475 0.05814 0.47914 -0.02705 0.34790 3 1PY -0.15985 0.04638 0.14661 0.00725 0.09979 4 1PZ -0.26608 -0.02931 0.28370 -0.01960 0.18013 5 2 H 1S -0.04079 0.01069 0.00716 -0.00190 -0.02125 6 3 H 1S 0.00178 -0.09726 0.01257 -0.07267 0.01735 7 4 C 1S 0.00082 0.00634 -0.00431 0.01671 -0.05366 8 1PX -0.18928 0.35144 -0.23092 0.34193 -0.30381 9 1PY -0.03507 0.02508 -0.04845 0.01050 -0.00430 10 1PZ -0.23911 0.30874 -0.21091 0.29096 -0.29869 11 5 H 1S 0.05326 -0.00928 -0.03346 -0.01118 0.00095 12 6 C 1S -0.00017 0.00634 -0.00417 -0.01676 0.05359 13 1PX 0.22372 0.33095 -0.22721 -0.34500 0.30378 14 1PY -0.03519 -0.01846 0.04620 0.00797 -0.00146 15 1PZ 0.26869 0.28351 -0.20739 -0.29372 0.29848 16 7 H 1S -0.05402 -0.00405 -0.03361 0.01070 -0.00103 17 8 C 1S -0.05953 -0.04155 -0.08125 0.01764 0.04908 18 1PX 0.47020 0.01248 0.48050 0.03367 -0.34800 19 1PY -0.15964 -0.03039 -0.14254 0.00553 0.09646 20 1PZ 0.26219 -0.05542 0.28366 0.02365 -0.17974 21 9 H 1S -0.01148 -0.09656 0.01153 0.07276 -0.01733 22 10 H 1S 0.04168 0.00682 0.00705 0.00180 0.02124 23 11 C 1S 0.02926 0.07365 0.04576 -0.06964 -0.05829 24 1PX -0.19389 0.48822 0.21770 -0.48624 -0.34836 25 1PY -0.02851 -0.09666 -0.04166 0.06785 0.05469 26 1PZ -0.09977 0.19106 0.09219 -0.19654 -0.14632 27 12 H 1S 0.07674 0.01983 0.04250 0.03155 0.00199 28 13 H 1S 0.05241 0.00750 0.04810 0.04329 -0.00073 29 14 C 1S -0.02186 0.07638 0.04483 0.07051 0.05859 30 1PX 0.24088 0.46553 0.21002 0.48835 0.34840 31 1PY -0.01668 0.10298 0.04252 0.07267 0.05780 32 1PZ 0.11788 0.18036 0.08936 0.19777 0.14667 33 15 H 1S -0.05162 0.01269 0.04890 -0.04281 0.00083 34 16 H 1S -0.07440 0.02716 0.04293 -0.03101 -0.00189 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19366 0.20971 0.21011 0.21629 1 1 C 1S -0.03965 -0.14412 0.02902 -0.01889 0.14576 2 1PX -0.13120 -0.22061 0.00090 -0.00941 0.11160 3 1PY 0.22546 0.08792 0.00252 0.03989 -0.40373 4 1PZ 0.02736 0.31215 0.00543 -0.01826 0.07924 5 2 H 1S -0.24696 0.04594 -0.02704 -0.02801 0.29804 6 3 H 1S 0.07507 -0.20610 -0.01918 0.03873 -0.28584 7 4 C 1S -0.14341 0.07246 0.00651 0.02406 -0.24274 8 1PX -0.06008 -0.29710 -0.00658 -0.00121 0.07347 9 1PY 0.56907 0.06027 -0.03680 0.01753 -0.15014 10 1PZ 0.04773 0.29526 -0.00622 0.00463 -0.07009 11 5 H 1S -0.11049 0.31085 0.01437 -0.02091 0.16613 12 6 C 1S 0.14367 0.07173 -0.00591 0.02407 -0.24133 13 1PX 0.05403 -0.29622 0.00670 -0.00110 0.07110 14 1PY 0.56945 -0.06423 -0.03712 -0.01690 0.15133 15 1PZ -0.04695 0.29518 0.00645 0.00448 -0.06937 16 7 H 1S 0.11097 0.31076 -0.01466 -0.02063 0.16611 17 8 C 1S 0.03938 -0.14392 -0.02941 -0.01835 0.14506 18 1PX 0.12863 -0.21973 -0.00122 -0.00893 0.10703 19 1PY 0.22627 -0.09058 0.00138 -0.03996 0.40429 20 1PZ -0.02660 0.31161 -0.00568 -0.01828 0.08039 21 9 H 1S -0.07537 -0.20563 0.02000 0.03839 -0.28625 22 10 H 1S 0.24684 0.04524 0.02615 -0.02840 0.29834 23 11 C 1S 0.01088 0.00308 0.20504 -0.02643 0.01638 24 1PX 0.00012 0.01136 0.06684 0.17141 0.00059 25 1PY 0.02353 -0.00195 0.62781 0.01710 -0.01589 26 1PZ 0.00051 -0.00455 0.02275 -0.39925 -0.04754 27 12 H 1S 0.00328 -0.00756 0.16376 -0.36682 -0.06320 28 13 H 1S 0.00900 0.00533 0.16853 0.41089 0.02792 29 14 C 1S -0.01084 0.00311 -0.20511 -0.02344 0.01606 30 1PX -0.00032 0.01147 -0.06943 0.17310 0.00038 31 1PY 0.02355 0.00178 0.62713 -0.02549 0.01653 32 1PZ -0.00045 -0.00453 -0.02924 -0.39930 -0.04773 33 15 H 1S -0.00912 0.00543 -0.16255 0.41395 0.02789 34 16 H 1S -0.00326 -0.00741 -0.16964 -0.36462 -0.06340 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22491 0.22902 0.23496 0.23825 1 1 C 1S 0.21320 -0.16719 0.39983 0.00808 0.18646 2 1PX 0.23195 0.01905 -0.04651 0.01085 -0.05196 3 1PY -0.03693 0.11580 0.14308 0.01525 0.36963 4 1PZ -0.34135 -0.15170 0.14486 0.01104 -0.00855 5 2 H 1S -0.14899 -0.00107 -0.38509 0.00017 -0.43427 6 3 H 1S 0.20160 0.31477 -0.32105 0.00326 -0.02380 7 4 C 1S -0.35218 0.33989 -0.00539 0.07344 0.15024 8 1PX 0.24833 0.13197 0.05861 0.04241 -0.07754 9 1PY -0.02989 -0.05476 -0.03337 0.00498 -0.28559 10 1PZ -0.17352 -0.15561 -0.08080 -0.07024 0.10204 11 5 H 1S 0.04866 -0.39950 -0.05244 -0.11387 0.11171 12 6 C 1S 0.35274 -0.34029 -0.00712 -0.07369 -0.15235 13 1PX -0.24873 -0.13168 0.05798 -0.04269 0.07967 14 1PY -0.03262 -0.05586 0.03297 0.00472 -0.28321 15 1PZ 0.17430 0.15598 -0.08024 0.07047 -0.10118 16 7 H 1S -0.04831 0.40018 -0.05111 0.11434 -0.10886 17 8 C 1S -0.21370 0.16612 0.39953 -0.00865 -0.18687 18 1PX -0.23208 -0.01997 -0.04530 -0.01066 0.04962 19 1PY -0.04096 0.11595 -0.14225 0.01520 0.36992 20 1PZ 0.34128 0.15099 0.14479 -0.01136 0.00706 21 9 H 1S -0.20083 -0.31366 -0.32144 -0.00263 0.02553 22 10 H 1S 0.14778 0.00211 -0.38382 0.00029 0.43435 23 11 C 1S -0.00710 0.08873 0.09903 -0.47051 -0.02721 24 1PX 0.01921 -0.03845 -0.02206 0.13192 -0.00472 25 1PY -0.00759 0.02373 -0.06815 -0.03091 -0.04004 26 1PZ 0.00276 0.01455 -0.01947 -0.06248 0.02910 27 12 H 1S 0.00436 -0.03573 -0.10346 0.25258 0.01917 28 13 H 1S 0.00309 -0.07142 -0.07814 0.40744 -0.02281 29 14 C 1S 0.00715 -0.08894 0.09921 0.47124 0.02657 30 1PX -0.01916 0.03834 -0.02285 -0.13193 0.00514 31 1PY -0.00772 0.02391 0.06756 -0.03144 -0.04049 32 1PZ -0.00272 -0.01438 -0.01958 0.06204 -0.02899 33 15 H 1S -0.00315 0.07152 -0.07818 -0.40792 0.02337 34 16 H 1S -0.00440 0.03604 -0.10335 -0.25358 -0.01853 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24927 1 1 C 1S 0.09173 0.00095 0.10219 0.31125 2 1PX 0.12600 -0.00576 -0.04599 -0.02290 3 1PY 0.14270 0.02398 -0.01224 -0.08975 4 1PZ -0.22844 -0.00916 0.05736 0.17338 5 2 H 1S -0.19772 -0.02554 -0.06118 -0.10396 6 3 H 1S 0.17190 0.01316 -0.12922 -0.38390 7 4 C 1S -0.29869 0.01300 0.01745 0.06272 8 1PX -0.06691 -0.00937 0.03914 0.19759 9 1PY -0.24282 -0.02335 0.01580 0.05305 10 1PZ 0.12804 0.01338 -0.02954 -0.26112 11 5 H 1S 0.39625 0.00981 -0.05224 -0.28359 12 6 C 1S -0.29767 -0.01219 0.01768 -0.06272 13 1PX -0.06927 0.01133 0.03784 -0.19831 14 1PY 0.24405 -0.02395 -0.01412 0.05106 15 1PZ 0.12831 -0.01471 -0.02770 0.26136 16 7 H 1S 0.39642 -0.01217 -0.05032 0.28378 17 8 C 1S 0.09306 0.00349 0.10097 -0.31213 18 1PX 0.12733 0.00349 -0.04633 0.02416 19 1PY -0.14381 0.02466 0.01037 -0.08956 20 1PZ -0.22907 0.01170 0.05644 -0.17384 21 9 H 1S 0.17224 -0.01890 -0.12729 0.38495 22 10 H 1S -0.20069 0.02300 -0.06190 0.10443 23 11 C 1S -0.04491 0.09941 -0.36191 0.06537 24 1PX 0.00362 0.16528 0.04750 0.01038 25 1PY 0.03332 0.01192 0.27320 -0.01659 26 1PZ 0.00729 -0.45022 0.05737 0.00091 27 12 H 1S 0.04545 -0.41799 0.38399 -0.05741 28 13 H 1S 0.04084 0.27875 0.32574 -0.05642 29 14 C 1S -0.04524 -0.11549 -0.35636 -0.06423 30 1PX 0.00392 -0.16282 0.05693 -0.01042 31 1PY -0.03310 -0.00138 -0.27256 -0.01580 32 1PZ 0.00761 0.45188 0.03762 -0.00105 33 15 H 1S 0.04083 -0.26346 0.33692 0.05532 34 16 H 1S 0.04578 0.43431 0.36439 0.05623 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12399 2 1PX -0.03135 0.98508 3 1PY 0.03033 0.00246 1.08817 4 1PZ 0.03545 -0.02423 -0.04805 1.07105 5 2 H 1S 0.55287 -0.07637 0.80645 -0.10526 0.86535 6 3 H 1S 0.55216 -0.24529 -0.30791 0.70764 -0.00636 7 4 C 1S 0.29851 0.33517 -0.25448 -0.27046 -0.01343 8 1PX -0.36528 0.19357 0.34519 0.51763 0.01609 9 1PY 0.23704 0.30768 -0.06341 -0.17840 -0.00244 10 1PZ 0.25172 0.62848 -0.12486 0.07679 -0.00263 11 5 H 1S -0.01270 -0.01422 0.00695 0.02012 -0.01991 12 6 C 1S -0.00277 -0.00246 0.01311 -0.00889 0.04892 13 1PX -0.00704 0.00226 0.01868 -0.01472 0.00273 14 1PY -0.00752 -0.02571 0.01550 0.00062 0.06706 15 1PZ -0.01580 -0.02076 0.00104 -0.01482 0.00970 16 7 H 1S 0.03981 0.05923 -0.02640 -0.02003 -0.01274 17 8 C 1S -0.03373 0.04115 0.02960 0.01845 0.01342 18 1PX 0.04157 -0.22935 -0.07337 -0.12819 -0.01329 19 1PY -0.02927 0.07104 0.02693 0.04399 0.00990 20 1PZ 0.01853 -0.12779 -0.04512 -0.11510 -0.00219 21 9 H 1S 0.00452 -0.00077 -0.01639 0.00241 0.00060 22 10 H 1S 0.01342 -0.01315 -0.01000 -0.00217 0.00220 23 11 C 1S -0.00427 -0.00869 0.00405 -0.01254 0.00904 24 1PX -0.03247 0.00846 0.00733 -0.01826 -0.00555 25 1PY 0.00078 0.02248 0.01031 0.01446 0.01366 26 1PZ -0.01401 0.00303 0.00283 -0.00979 -0.00217 27 12 H 1S 0.00882 -0.03333 -0.01355 -0.01840 -0.00233 28 13 H 1S 0.00894 -0.03422 -0.01428 -0.02074 -0.00196 29 14 C 1S 0.01378 -0.10885 -0.04874 -0.06673 -0.00498 30 1PX 0.13447 -0.39838 -0.15054 -0.22160 -0.00252 31 1PY 0.02003 -0.08741 -0.01832 -0.05085 0.00105 32 1PZ 0.04811 -0.17358 -0.05872 -0.09424 -0.00024 33 15 H 1S -0.00043 -0.02494 -0.00051 -0.01255 0.00680 34 16 H 1S 0.00666 -0.01385 -0.00277 -0.01078 0.00617 6 7 8 9 10 6 3 H 1S 0.85080 7 4 C 1S 0.00167 1.10058 8 1PX 0.02997 0.05264 1.00933 9 1PY -0.00592 0.02925 0.02700 0.99336 10 1PZ 0.00070 -0.03460 -0.00507 -0.02308 1.05076 11 5 H 1S 0.07758 0.56721 0.42371 0.38219 -0.56404 12 6 C 1S -0.01652 0.28489 0.01884 -0.48748 0.03075 13 1PX -0.03869 0.01424 0.36952 -0.00883 0.24213 14 1PY -0.01727 0.48764 0.01839 -0.64802 0.01752 15 1PZ -0.03435 0.03098 0.24226 -0.01560 0.31125 16 7 H 1S 0.00759 -0.01954 -0.00773 0.01992 -0.00999 17 8 C 1S 0.00453 -0.00276 -0.00712 0.00746 -0.01580 18 1PX -0.00096 -0.00235 0.00219 0.02559 -0.02077 19 1PY 0.01641 -0.01313 -0.01882 0.01558 -0.00124 20 1PZ 0.00241 -0.00891 -0.01478 -0.00076 -0.01490 21 9 H 1S 0.04882 -0.01653 -0.03886 0.01692 -0.03435 22 10 H 1S 0.00058 0.04892 0.00344 -0.06704 0.00973 23 11 C 1S -0.00850 -0.00624 0.03924 0.00596 0.02944 24 1PX -0.05391 -0.01332 0.21639 0.02421 0.17279 25 1PY 0.00710 0.00007 -0.02834 -0.00580 -0.02387 26 1PZ -0.01926 -0.00548 0.08633 0.01148 0.06748 27 12 H 1S 0.00252 0.00161 -0.00246 0.00097 -0.00102 28 13 H 1S 0.00585 0.00203 -0.00862 -0.00216 -0.00717 29 14 C 1S 0.00530 -0.00182 0.02102 0.00438 0.02369 30 1PX 0.02221 -0.00220 -0.00784 0.00039 -0.01333 31 1PY -0.00127 -0.00069 0.02383 0.00609 0.02092 32 1PZ 0.01232 0.00572 0.00270 0.00785 0.00326 33 15 H 1S 0.00604 0.00802 0.03163 0.00810 0.03359 34 16 H 1S 0.00107 0.00072 0.02823 0.00441 0.02079 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S -0.01954 1.10055 13 1PX -0.00756 0.05288 1.00975 14 1PY -0.01998 -0.02871 -0.02682 0.99279 15 1PZ -0.01000 -0.03465 -0.00542 0.02303 1.05063 16 7 H 1S -0.01510 0.56719 0.42734 -0.37789 -0.56422 17 8 C 1S 0.03983 0.29859 -0.36283 -0.24070 0.25186 18 1PX 0.05896 0.33267 0.20009 -0.30539 0.62720 19 1PY 0.02697 0.25783 -0.34305 -0.06973 0.13071 20 1PZ -0.02001 -0.27037 0.51594 0.18326 0.07710 21 9 H 1S 0.00758 0.00167 0.02989 0.00622 0.00066 22 10 H 1S -0.01274 -0.01344 0.01600 0.00259 -0.00268 23 11 C 1S 0.00346 -0.00182 0.02103 -0.00418 0.02366 24 1PX 0.00331 -0.00220 -0.00754 -0.00057 -0.01305 25 1PY -0.00005 0.00068 -0.02395 0.00586 -0.02100 26 1PZ 0.00160 0.00570 0.00272 -0.00782 0.00321 27 12 H 1S 0.00308 0.00072 0.02823 -0.00416 0.02078 28 13 H 1S 0.00246 0.00799 0.03156 -0.00777 0.03342 29 14 C 1S 0.00421 -0.00625 0.03933 -0.00560 0.02945 30 1PX 0.02526 -0.01329 0.21574 -0.02210 0.17208 31 1PY 0.00153 -0.00018 0.03025 -0.00573 0.02534 32 1PZ 0.00860 -0.00549 0.08623 -0.01067 0.06731 33 15 H 1S 0.00015 0.00204 -0.00865 0.00208 -0.00718 34 16 H 1S 0.00670 0.00161 -0.00247 -0.00099 -0.00104 16 17 18 19 20 16 7 H 1S 0.86251 17 8 C 1S -0.01270 1.12399 18 1PX -0.01415 -0.03107 0.98535 19 1PY -0.00709 -0.03064 -0.00344 1.08809 20 1PZ 0.02011 0.03543 -0.02456 0.04782 1.07121 21 9 H 1S 0.07761 0.55220 -0.24859 0.30523 0.70761 22 10 H 1S -0.01991 0.55290 -0.06906 -0.80700 -0.10589 23 11 C 1S 0.00419 0.01358 -0.10884 0.04761 -0.06648 24 1PX 0.02529 0.13422 -0.40038 0.14715 -0.22188 25 1PY -0.00131 -0.01876 0.08397 -0.01629 0.04885 26 1PZ 0.00859 0.04787 -0.17379 0.05706 -0.09419 27 12 H 1S 0.00669 0.00669 -0.01397 0.00265 -0.01085 28 13 H 1S 0.00014 -0.00045 -0.02484 0.00028 -0.01253 29 14 C 1S 0.00346 -0.00427 -0.00867 -0.00411 -0.01255 30 1PX 0.00329 -0.03243 0.00890 -0.00744 -0.01809 31 1PY 0.00008 -0.00106 -0.02249 0.01002 -0.01463 32 1PZ 0.00161 -0.01397 0.00307 -0.00282 -0.00980 33 15 H 1S 0.00247 0.00896 -0.03450 0.01403 -0.02081 34 16 H 1S 0.00308 0.00879 -0.03344 0.01324 -0.01841 21 22 23 24 25 21 9 H 1S 0.85077 22 10 H 1S -0.00634 0.86532 23 11 C 1S 0.00533 -0.00497 1.11904 24 1PX 0.02230 -0.00258 -0.01087 1.02279 25 1PY 0.00142 -0.00106 -0.05844 0.00959 1.02285 26 1PZ 0.01242 -0.00024 -0.00605 -0.03900 0.00799 27 12 H 1S 0.00099 0.00621 0.55450 0.14629 -0.39621 28 13 H 1S 0.00615 0.00681 0.55477 -0.38188 -0.40005 29 14 C 1S -0.00850 0.00901 0.30559 0.07211 0.49461 30 1PX -0.05374 -0.00530 0.07584 0.66201 -0.04635 31 1PY -0.00757 -0.01365 -0.49405 0.05721 -0.64637 32 1PZ -0.01924 -0.00211 0.03036 0.22508 -0.01895 33 15 H 1S 0.00584 -0.00198 -0.00971 -0.01903 -0.01508 34 16 H 1S 0.00253 -0.00232 -0.00744 -0.01682 -0.01209 26 27 28 29 30 26 1PZ 1.11575 27 12 H 1S -0.69485 0.85613 28 13 H 1S 0.59545 -0.01059 0.86256 29 14 C 1S 0.03021 -0.00745 -0.00971 1.11900 30 1PX 0.22484 -0.01686 -0.01901 -0.01131 1.02289 31 1PY 0.02127 0.01198 0.01494 0.05834 -0.00965 32 1PZ 0.19366 0.00265 -0.01895 -0.00607 -0.03903 33 15 H 1S -0.01898 0.07692 -0.02605 0.55472 -0.38570 34 16 H 1S 0.00264 -0.02616 0.07694 0.55443 0.14284 31 32 33 34 31 1PY 1.02268 32 1PZ -0.00829 1.11568 33 15 H 1S 0.39716 0.59492 0.86254 34 16 H 1S 0.39691 -0.69522 -0.01059 0.85615 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12399 2 1PX 0.00000 0.98508 3 1PY 0.00000 0.00000 1.08817 4 1PZ 0.00000 0.00000 0.00000 1.07105 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85080 7 4 C 1S 0.00000 1.10058 8 1PX 0.00000 0.00000 1.00933 9 1PY 0.00000 0.00000 0.00000 0.99336 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05076 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S 0.00000 1.10055 13 1PX 0.00000 0.00000 1.00975 14 1PY 0.00000 0.00000 0.00000 0.99279 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05063 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86251 17 8 C 1S 0.00000 1.12399 18 1PX 0.00000 0.00000 0.98535 19 1PY 0.00000 0.00000 0.00000 1.08809 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07121 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85077 22 10 H 1S 0.00000 0.86532 23 11 C 1S 0.00000 0.00000 1.11904 24 1PX 0.00000 0.00000 0.00000 1.02279 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02285 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 1.11575 27 12 H 1S 0.00000 0.85613 28 13 H 1S 0.00000 0.00000 0.86256 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02289 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 1.02268 32 1PZ 0.00000 1.11568 33 15 H 1S 0.00000 0.00000 0.86254 34 16 H 1S 0.00000 0.00000 0.00000 0.85615 Gross orbital populations: 1 1 1 C 1S 1.12399 2 1PX 0.98508 3 1PY 1.08817 4 1PZ 1.07105 5 2 H 1S 0.86535 6 3 H 1S 0.85080 7 4 C 1S 1.10058 8 1PX 1.00933 9 1PY 0.99336 10 1PZ 1.05076 11 5 H 1S 0.86249 12 6 C 1S 1.10055 13 1PX 1.00975 14 1PY 0.99279 15 1PZ 1.05063 16 7 H 1S 0.86251 17 8 C 1S 1.12399 18 1PX 0.98535 19 1PY 1.08809 20 1PZ 1.07121 21 9 H 1S 0.85077 22 10 H 1S 0.86532 23 11 C 1S 1.11904 24 1PX 1.02279 25 1PY 1.02285 26 1PZ 1.11575 27 12 H 1S 0.85613 28 13 H 1S 0.86256 29 14 C 1S 1.11900 30 1PX 1.02289 31 1PY 1.02268 32 1PZ 1.11568 33 15 H 1S 0.86254 34 16 H 1S 0.85615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268289 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865350 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850803 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154037 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862488 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153722 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862510 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268637 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850774 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865320 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280433 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856126 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862563 0.000000 0.000000 0.000000 14 C 0.000000 4.280256 0.000000 0.000000 15 H 0.000000 0.000000 0.862543 0.000000 16 H 0.000000 0.000000 0.000000 0.856150 Mulliken charges: 1 1 C -0.268289 2 H 0.134650 3 H 0.149197 4 C -0.154037 5 H 0.137512 6 C -0.153722 7 H 0.137490 8 C -0.268637 9 H 0.149226 10 H 0.134680 11 C -0.280433 12 H 0.143874 13 H 0.137437 14 C -0.280256 15 H 0.137457 16 H 0.143850 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015558 4 C -0.016524 6 C -0.016232 8 C 0.015269 11 C 0.000879 14 C 0.001051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5308 Y= -0.0011 Z= 0.1479 Tot= 0.5510 N-N= 1.440432842107D+02 E-N=-2.461367650215D+02 KE=-2.102691267539D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057628 -1.075169 2 O -0.952669 -0.971436 3 O -0.926213 -0.941247 4 O -0.805964 -0.818324 5 O -0.751834 -0.777571 6 O -0.656508 -0.680210 7 O -0.619256 -0.613078 8 O -0.588248 -0.586490 9 O -0.530491 -0.499591 10 O -0.512348 -0.489805 11 O -0.501758 -0.505155 12 O -0.462255 -0.453801 13 O -0.461043 -0.480577 14 O -0.440226 -0.447712 15 O -0.429256 -0.457719 16 O -0.327543 -0.360832 17 O -0.325344 -0.354740 18 V 0.017292 -0.260092 19 V 0.030679 -0.254562 20 V 0.098239 -0.218338 21 V 0.184939 -0.168045 22 V 0.193656 -0.188142 23 V 0.209713 -0.151710 24 V 0.210106 -0.237057 25 V 0.216294 -0.211588 26 V 0.218223 -0.178897 27 V 0.224912 -0.243675 28 V 0.229016 -0.244546 29 V 0.234962 -0.245858 30 V 0.238250 -0.189027 31 V 0.239725 -0.207075 32 V 0.244464 -0.201749 33 V 0.244622 -0.228589 34 V 0.249274 -0.209645 Total kinetic energy from orbitals=-2.102691267539D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RPM6|ZDO|C6H10|EW515|20-Feb-2018|0| |# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.201697751,-1.445637144 8,0.5137351677|H,0.0487119659,-2.4931902762,0.4112542509|H,0.056227836 9,-1.0342989522,1.4846978361|C,-1.1593047539,-0.862781784,-0.290736041 4|H,-1.6686165143,-1.4539982126,-1.0512787351|C,-1.3402356832,0.536687 5623,-0.2976301154|H,-1.9822490382,0.9714619392,-1.063267013|C,-0.5636 185667,1.3517430966,0.4999441855|H,-0.2100911047,1.0291639767,1.474271 7584|H,-0.5871669396,2.4274180852,0.3865224162|C,1.3564349619,0.869520 3701,-0.247126175|H,1.1300711115,1.3932758525,-1.1679767564|H,1.802544 1962,1.4910487515,0.5190801466|C,1.532609373,-0.5009233577,-0.24096658 61|H,2.1214582295,-0.9823883567,0.5297108595|H,1.4475476764,-1.0727245 499,-1.1571901985||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMS D=7.444e-009|RMSF=4.317e-005|Dipole=0.2067183,0.0264386,0.0596481|PG=C 01 [X(C6H10)]||@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 16:18:39 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\unfrozen-PM6-TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.201697751,-1.4456371448,0.5137351677 H,0,0.0487119659,-2.4931902762,0.4112542509 H,0,0.0562278369,-1.0342989522,1.4846978361 C,0,-1.1593047539,-0.862781784,-0.2907360414 H,0,-1.6686165143,-1.4539982126,-1.0512787351 C,0,-1.3402356832,0.5366875623,-0.2976301154 H,0,-1.9822490382,0.9714619392,-1.063267013 C,0,-0.5636185667,1.3517430966,0.4999441855 H,0,-0.2100911047,1.0291639767,1.4742717584 H,0,-0.5871669396,2.4274180852,0.3865224162 C,0,1.3564349619,0.8695203701,-0.247126175 H,0,1.1300711115,1.3932758525,-1.1679767564 H,0,1.8025441962,1.4910487515,0.5190801466 C,0,1.532609373,-0.5009233577,-0.2409665861 H,0,2.1214582295,-0.9823883567,0.5297108595 H,0,1.4475476764,-1.0727245499,-1.1571901985 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) 1.0856 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1142 calculate D2E/DX2 analytically ! ! R5 R(3,14) 2.3328 calculate D2E/DX2 analytically ! ! R6 R(3,15) 2.2759 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3797 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0855 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(8,11) 2.116 calculate D2E/DX2 analytically ! ! R14 R(9,13) 2.2752 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0834 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3658 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9569 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 102.0621 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.7559 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 99.9291 calculate D2E/DX2 analytically ! ! A6 A(1,3,15) 81.3116 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1406 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7141 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3428 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3377 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.7217 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1395 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7782 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9638 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 99.9067 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3685 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 87.3435 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 102.0828 calculate D2E/DX2 analytically ! ! A19 A(8,9,13) 81.4275 calculate D2E/DX2 analytically ! ! A20 A(8,11,12) 90.0186 calculate D2E/DX2 analytically ! ! A21 A(8,11,13) 89.6106 calculate D2E/DX2 analytically ! ! A22 A(8,11,14) 109.8866 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2104 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.6615 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.9067 calculate D2E/DX2 analytically ! ! A26 A(9,13,11) 79.4025 calculate D2E/DX2 analytically ! ! A27 A(1,14,11) 109.8884 calculate D2E/DX2 analytically ! ! A28 A(1,14,15) 89.6187 calculate D2E/DX2 analytically ! ! A29 A(1,14,16) 90.0942 calculate D2E/DX2 analytically ! ! A30 A(3,14,11) 98.5907 calculate D2E/DX2 analytically ! ! A31 A(3,14,16) 117.0805 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.8984 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.6446 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2015 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,15) 79.3459 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,15) -122.7724 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) -0.7209 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) -170.2926 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -156.9516 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 33.4767 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) 109.9127 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) -59.659 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,11) 176.9713 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,15) -60.0933 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,16) 54.1081 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,11) 52.1226 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,15) 175.0579 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,16) -70.7407 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,15) -123.3094 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 169.7565 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.0081 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0012 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -169.7633 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -33.4294 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 170.2464 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,11) 59.6001 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 156.9899 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 0.6657 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) -109.9806 calculate D2E/DX2 analytically ! ! D26 D(6,8,9,13) 122.663 calculate D2E/DX2 analytically ! ! D27 D(10,8,9,13) -79.3677 calculate D2E/DX2 analytically ! ! D28 D(11,8,9,13) 22.6508 calculate D2E/DX2 analytically ! ! D29 D(6,8,11,12) 70.8315 calculate D2E/DX2 analytically ! ! D30 D(6,8,11,13) -174.9577 calculate D2E/DX2 analytically ! ! D31 D(6,8,11,14) -52.0172 calculate D2E/DX2 analytically ! ! D32 D(9,8,11,12) -167.3604 calculate D2E/DX2 analytically ! ! D33 D(9,8,11,13) -53.1495 calculate D2E/DX2 analytically ! ! D34 D(9,8,11,14) 69.791 calculate D2E/DX2 analytically ! ! D35 D(10,8,11,12) -54.0237 calculate D2E/DX2 analytically ! ! D36 D(10,8,11,13) 60.1872 calculate D2E/DX2 analytically ! ! D37 D(10,8,11,14) -176.8723 calculate D2E/DX2 analytically ! ! D38 D(8,9,13,11) -49.8919 calculate D2E/DX2 analytically ! ! D39 D(8,11,13,9) 22.8299 calculate D2E/DX2 analytically ! ! D40 D(12,11,13,9) 112.6751 calculate D2E/DX2 analytically ! ! D41 D(14,11,13,9) -90.2737 calculate D2E/DX2 analytically ! ! D42 D(8,11,14,1) -0.0574 calculate D2E/DX2 analytically ! ! D43 D(8,11,14,3) -26.2182 calculate D2E/DX2 analytically ! ! D44 D(8,11,14,15) -102.0773 calculate D2E/DX2 analytically ! ! D45 D(8,11,14,16) 102.4379 calculate D2E/DX2 analytically ! ! D46 D(12,11,14,1) -102.4642 calculate D2E/DX2 analytically ! ! D47 D(12,11,14,3) -128.625 calculate D2E/DX2 analytically ! ! D48 D(12,11,14,15) 155.5159 calculate D2E/DX2 analytically ! ! D49 D(12,11,14,16) 0.0311 calculate D2E/DX2 analytically ! ! D50 D(13,11,14,1) 101.9551 calculate D2E/DX2 analytically ! ! D51 D(13,11,14,3) 75.7944 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,15) -0.0648 calculate D2E/DX2 analytically ! ! D53 D(13,11,14,16) -155.5496 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201698 -1.445637 0.513735 2 1 0 0.048712 -2.493190 0.411254 3 1 0 0.056228 -1.034299 1.484698 4 6 0 -1.159305 -0.862782 -0.290736 5 1 0 -1.668617 -1.453998 -1.051279 6 6 0 -1.340236 0.536688 -0.297630 7 1 0 -1.982249 0.971462 -1.063267 8 6 0 -0.563619 1.351743 0.499944 9 1 0 -0.210091 1.029164 1.474272 10 1 0 -0.587167 2.427418 0.386522 11 6 0 1.356435 0.869520 -0.247126 12 1 0 1.130071 1.393276 -1.167977 13 1 0 1.802544 1.491049 0.519080 14 6 0 1.532609 -0.500923 -0.240967 15 1 0 2.121458 -0.982388 0.529711 16 1 0 1.447548 -1.072725 -1.157190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081931 0.000000 3 H 1.085584 1.811271 0.000000 4 C 1.379821 2.147167 2.158496 0.000000 5 H 2.145038 2.483574 3.095547 1.089661 0.000000 6 C 2.425736 3.407617 2.755867 1.411134 2.153753 7 H 3.391116 4.278181 3.830221 2.153716 2.445683 8 C 2.820729 3.894397 2.654646 2.425724 3.391091 9 H 2.654683 3.688355 2.080604 2.756033 3.830378 10 H 3.894268 4.961586 3.688283 3.407556 4.278107 11 C 2.892515 3.667619 2.883449 3.054786 3.898248 12 H 3.558257 4.332197 3.752725 3.331755 3.994151 13 H 3.555438 4.354505 3.218605 3.868962 4.815422 14 C 2.114209 2.568360 2.332833 2.716582 3.436976 15 H 2.368947 2.567651 2.275933 3.383910 4.133595 16 H 2.377197 2.536628 2.986104 2.755086 3.141189 6 7 8 9 10 6 C 0.000000 7 H 1.089683 0.000000 8 C 1.379701 2.144937 0.000000 9 H 2.158563 3.095638 1.085520 0.000000 10 H 2.147100 2.483536 1.081894 1.811215 0.000000 11 C 2.717602 3.438501 2.115953 2.332960 2.570242 12 H 2.755660 3.142519 2.377450 2.984977 2.536696 13 H 3.384507 4.135028 2.370337 2.275177 2.570035 14 C 3.055010 3.898503 2.894044 2.884478 3.669111 15 H 3.869807 4.816173 3.557906 3.220972 4.357056 16 H 3.331784 3.993873 3.559344 3.753704 4.332910 11 12 13 14 15 11 C 0.000000 12 H 1.083294 0.000000 13 H 1.082766 1.818774 0.000000 14 C 1.381735 2.146946 2.149067 0.000000 15 H 2.149024 3.083630 2.493935 1.082818 0.000000 16 H 2.146819 2.486376 3.083640 1.083355 1.818777 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 0.372977 1.411593 0.510020 2 1 0 0.254630 2.481564 0.401714 3 1 0 0.059408 1.039795 1.480553 4 6 0 1.256856 0.711176 -0.285016 5 1 0 1.840627 1.231405 -1.043919 6 6 0 1.263547 -0.699941 -0.285281 7 1 0 1.852280 -1.214251 -1.044418 8 6 0 0.386611 -1.409103 0.509481 9 1 0 0.068823 -1.040787 1.479897 10 1 0 0.277880 -2.479967 0.400289 11 6 0 -1.453871 -0.696909 -0.253841 12 1 0 -1.287499 -1.248903 -1.170983 13 1 0 -1.978710 -1.254997 0.511316 14 6 0 -1.459424 0.684814 -0.254166 15 1 0 -1.989667 1.238913 0.510237 16 1 0 -1.297949 1.237451 -1.171868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3987743 3.8656378 2.4553350 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.704824963901 2.667523899974 0.963797457117 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 0.481181769326 4.689476894740 0.759129933669 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 0.112265026724 1.964928509360 2.797838940979 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.375112930256 1.343928805783 -0.538601974185 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.478280413146 2.327017547634 -1.972721728075 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.387757992230 -1.322697169410 -0.539102681370 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 3.500301435489 -2.294601238301 -1.973664235715 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 0.730589527128 -2.662819373243 0.962780444994 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.130056821071 -1.966803125622 2.796600900212 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.525116760832 -4.686459392122 0.756435846541 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 -2.747418746339 -1.316968048786 -0.479690668428 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 -2.433019826338 -2.360084986908 -2.212837665629 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 -3.739220559808 -2.371600875331 0.966246698888 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 -2.757911135946 1.294111375284 -0.480303785613 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 -3.759926511674 2.341206778671 0.964207540757 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -2.452768516142 2.338442950263 -2.214508986716 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 144.0432842107 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: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\unfrozen-PM6-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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860196393 A.U. after 2 cycles NFock= 1 Conv=0.11D-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=8.92D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.67D-07 Max=3.62D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=8.72D-08 Max=1.16D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.97D-08 Max=1.60D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.05763 -0.95267 -0.92621 -0.80596 -0.75183 Alpha occ. eigenvalues -- -0.65651 -0.61926 -0.58825 -0.53049 -0.51235 Alpha occ. eigenvalues -- -0.50176 -0.46225 -0.46104 -0.44023 -0.42926 Alpha occ. eigenvalues -- -0.32754 -0.32534 Alpha virt. eigenvalues -- 0.01729 0.03068 0.09824 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20971 0.21011 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05763 -0.95267 -0.92621 -0.80596 -0.75183 1 1 C 1S 0.34949 -0.08833 0.47070 0.36863 0.04143 2 1PX 0.04193 -0.11795 0.05623 -0.05889 0.16486 3 1PY -0.09824 0.03925 0.01136 0.08465 -0.02238 4 1PZ -0.05789 0.03532 -0.05762 0.12108 -0.05051 5 2 H 1S 0.12151 -0.01584 0.22682 0.21651 -0.00735 6 3 H 1S 0.16158 -0.00741 0.17521 0.23627 -0.03375 7 4 C 1S 0.42086 -0.30338 0.28836 -0.26973 0.18304 8 1PX -0.08886 -0.01637 -0.08401 -0.15084 0.01539 9 1PY -0.06891 0.06973 0.20415 0.20315 0.12116 10 1PZ 0.05900 -0.01149 0.06475 0.17742 0.00889 11 5 H 1S 0.13876 -0.12334 0.13542 -0.18312 0.11894 12 6 C 1S 0.42079 -0.30451 -0.28739 -0.26954 -0.18318 13 1PX -0.08945 -0.01534 0.08217 -0.14893 -0.01670 14 1PY 0.06810 -0.06907 0.20521 -0.20478 0.12100 15 1PZ 0.05901 -0.01176 -0.06468 0.17736 -0.00852 16 7 H 1S 0.13873 -0.12386 -0.13499 -0.18302 -0.11918 17 8 C 1S 0.34922 -0.09032 -0.47047 0.36875 -0.04117 18 1PX 0.04104 -0.11761 -0.05587 -0.05808 -0.16454 19 1PY 0.09868 -0.04037 0.01084 -0.08524 -0.02376 20 1PZ -0.05782 0.03562 0.05754 0.12095 0.05087 21 9 H 1S 0.16148 -0.00810 -0.17527 0.23630 0.03422 22 10 H 1S 0.12138 -0.01678 -0.22677 0.21655 0.00735 23 11 C 1S 0.27689 0.50600 -0.12037 -0.12814 0.40904 24 1PX 0.04563 -0.04543 -0.03299 0.05767 -0.03568 25 1PY 0.06309 0.14402 0.08463 -0.08272 -0.27865 26 1PZ 0.01251 -0.00514 -0.01086 0.06211 -0.00308 27 12 H 1S 0.11887 0.19648 -0.08250 -0.05944 0.27201 28 13 H 1S 0.11314 0.21053 -0.07972 -0.01917 0.28974 29 14 C 1S 0.27707 0.50647 0.11819 -0.12776 -0.40904 30 1PX 0.04619 -0.04422 0.03261 0.05702 0.03817 31 1PY -0.06260 -0.14406 0.08560 0.08348 -0.27829 32 1PZ 0.01258 -0.00505 0.01097 0.06218 0.00332 33 15 H 1S 0.11322 0.21087 0.07883 -0.01891 -0.28972 34 16 H 1S 0.11895 0.19681 0.08159 -0.05929 -0.27198 6 7 8 9 10 O O O O O Eigenvalues -- -0.65651 -0.61926 -0.58825 -0.53049 -0.51235 1 1 C 1S -0.23976 0.06023 -0.00936 -0.00418 0.02897 2 1PX 0.15041 0.01389 -0.08349 -0.24114 -0.00954 3 1PY -0.11825 0.34645 0.09823 0.04714 0.04689 4 1PZ -0.25322 -0.15508 0.15873 0.30684 0.14840 5 2 H 1S -0.18730 0.26326 0.05762 0.03541 0.03243 6 3 H 1S -0.24403 -0.14794 0.10448 0.23683 0.10607 7 4 C 1S 0.28063 0.00124 0.02518 -0.02000 -0.01948 8 1PX 0.06965 0.12886 0.20786 0.18782 0.13941 9 1PY 0.16714 0.29785 -0.03692 -0.28522 0.05590 10 1PZ -0.11748 -0.23152 -0.13235 -0.16024 -0.06993 11 5 H 1S 0.25972 0.24382 0.13842 0.04718 0.10167 12 6 C 1S -0.28062 0.00148 0.02490 -0.01981 -0.02004 13 1PX -0.07127 0.13173 0.20732 0.18515 0.14100 14 1PY 0.16613 -0.29665 0.03911 0.28696 -0.05457 15 1PZ 0.11730 -0.23181 -0.13212 -0.16024 -0.07154 16 7 H 1S -0.25952 0.24408 0.13807 0.04740 0.10262 17 8 C 1S 0.23986 0.05994 -0.00904 -0.00425 0.02856 18 1PX -0.14942 0.01718 -0.08257 -0.24078 -0.00978 19 1PY -0.12013 -0.34603 -0.09914 -0.04930 -0.05117 20 1PZ 0.25284 -0.15557 0.15891 0.30686 0.14715 21 9 H 1S 0.24384 -0.14817 0.10479 0.23694 0.10433 22 10 H 1S 0.18758 0.26300 0.05776 0.03519 0.03535 23 11 C 1S -0.14373 0.01060 -0.00309 -0.02077 0.02198 24 1PX 0.03146 -0.00528 -0.20002 0.11076 0.11332 25 1PY 0.09377 -0.09583 -0.04526 -0.19025 0.56195 26 1PZ 0.04927 -0.13624 0.42625 -0.22197 -0.03021 27 12 H 1S -0.12445 0.11926 -0.24218 0.19870 -0.17006 28 13 H 1S -0.07780 -0.02104 0.28214 -0.07467 -0.25534 29 14 C 1S 0.14377 0.01012 -0.00301 -0.02070 0.02217 30 1PX -0.03215 -0.00596 -0.20053 0.10908 0.11797 31 1PY 0.09350 0.09543 0.04391 0.19107 -0.56098 32 1PZ -0.05009 -0.13616 0.42617 -0.22187 -0.02949 33 15 H 1S 0.07747 -0.02126 0.28220 -0.07449 -0.25506 34 16 H 1S 0.12491 0.11887 -0.24212 0.19860 -0.17022 11 12 13 14 15 O O O O O Eigenvalues -- -0.50176 -0.46225 -0.46104 -0.44023 -0.42926 1 1 C 1S -0.05063 -0.00773 0.05257 0.00575 0.01050 2 1PX -0.08954 0.31181 0.11774 0.07322 0.10580 3 1PY 0.48446 -0.04541 0.01132 0.33039 0.05706 4 1PZ -0.11675 0.23028 -0.29181 -0.03756 -0.23660 5 2 H 1S 0.34740 -0.08583 0.05258 0.26981 0.06221 6 3 H 1S -0.18624 0.09407 -0.19921 -0.15883 -0.18432 7 4 C 1S -0.06373 0.02393 -0.06533 0.04692 -0.02030 8 1PX 0.14347 0.28705 -0.24738 0.04397 -0.14711 9 1PY 0.00516 0.18653 -0.02393 -0.38688 0.00522 10 1PZ -0.20147 0.27365 0.21006 0.19882 0.13749 11 5 H 1S 0.12741 0.05798 -0.27172 -0.22286 -0.16161 12 6 C 1S 0.06358 0.02213 0.06582 0.04702 0.02027 13 1PX -0.14215 0.28241 0.25497 0.04087 0.14709 14 1PY 0.00297 -0.18323 -0.02680 0.38721 0.00556 15 1PZ 0.20125 0.27856 -0.20329 0.19821 -0.13765 16 7 H 1S -0.12655 0.05111 0.27350 -0.22209 0.16216 17 8 C 1S 0.05086 -0.00632 -0.05274 0.00571 -0.01052 18 1PX 0.08527 0.31382 -0.10988 0.07555 -0.10628 19 1PY 0.48495 0.04765 0.01164 -0.32935 0.05681 20 1PZ 0.11835 0.22233 0.29769 -0.03697 0.23670 21 9 H 1S 0.18710 0.08853 0.20181 -0.15814 0.18459 22 10 H 1S -0.34726 -0.08427 -0.05509 0.26948 -0.06294 23 11 C 1S 0.02242 0.01006 -0.00095 0.00365 -0.00034 24 1PX 0.00019 -0.30122 -0.12276 -0.16884 0.15863 25 1PY -0.00113 -0.03554 0.00097 0.10780 0.00154 26 1PZ 0.04523 -0.19278 0.26745 -0.04960 -0.37575 27 12 H 1S -0.02517 0.09403 -0.19862 -0.03109 0.27939 28 13 H 1S 0.03384 0.02229 0.20569 -0.00899 -0.28245 29 14 C 1S -0.02222 0.01005 0.00122 0.00351 0.00035 30 1PX 0.00072 -0.30484 0.11552 -0.16824 -0.15865 31 1PY -0.00590 0.03297 0.00268 -0.10922 0.00039 32 1PZ -0.04564 -0.18637 -0.27202 -0.04920 0.37582 33 15 H 1S -0.03600 0.02763 -0.20506 -0.00862 0.28244 34 16 H 1S 0.02378 0.08937 0.20085 -0.03139 -0.27951 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32534 0.01729 0.03068 0.09824 1 1 C 1S 0.05533 -0.04734 -0.08121 -0.01873 -0.04938 2 1PX -0.46475 0.05814 0.47914 -0.02705 0.34790 3 1PY -0.15985 0.04638 0.14661 0.00725 0.09979 4 1PZ -0.26608 -0.02931 0.28370 -0.01960 0.18013 5 2 H 1S -0.04079 0.01069 0.00716 -0.00190 -0.02125 6 3 H 1S 0.00178 -0.09726 0.01257 -0.07267 0.01735 7 4 C 1S 0.00082 0.00634 -0.00431 0.01671 -0.05366 8 1PX -0.18928 0.35144 -0.23092 0.34193 -0.30381 9 1PY -0.03507 0.02508 -0.04845 0.01050 -0.00430 10 1PZ -0.23911 0.30874 -0.21091 0.29096 -0.29869 11 5 H 1S 0.05326 -0.00928 -0.03346 -0.01118 0.00095 12 6 C 1S -0.00017 0.00634 -0.00417 -0.01676 0.05359 13 1PX 0.22372 0.33095 -0.22721 -0.34500 0.30378 14 1PY -0.03519 -0.01846 0.04620 0.00797 -0.00146 15 1PZ 0.26869 0.28351 -0.20739 -0.29372 0.29848 16 7 H 1S -0.05402 -0.00405 -0.03361 0.01070 -0.00103 17 8 C 1S -0.05953 -0.04155 -0.08125 0.01764 0.04908 18 1PX 0.47020 0.01248 0.48050 0.03367 -0.34800 19 1PY -0.15964 -0.03039 -0.14254 0.00553 0.09646 20 1PZ 0.26219 -0.05542 0.28366 0.02365 -0.17974 21 9 H 1S -0.01148 -0.09656 0.01153 0.07276 -0.01733 22 10 H 1S 0.04168 0.00682 0.00705 0.00180 0.02124 23 11 C 1S 0.02926 0.07365 0.04576 -0.06964 -0.05829 24 1PX -0.19389 0.48822 0.21770 -0.48624 -0.34836 25 1PY -0.02851 -0.09666 -0.04166 0.06785 0.05469 26 1PZ -0.09977 0.19106 0.09219 -0.19654 -0.14632 27 12 H 1S 0.07674 0.01983 0.04250 0.03155 0.00199 28 13 H 1S 0.05241 0.00750 0.04810 0.04329 -0.00073 29 14 C 1S -0.02186 0.07638 0.04483 0.07051 0.05859 30 1PX 0.24088 0.46553 0.21002 0.48835 0.34840 31 1PY -0.01668 0.10298 0.04252 0.07267 0.05780 32 1PZ 0.11788 0.18036 0.08936 0.19777 0.14667 33 15 H 1S -0.05162 0.01269 0.04890 -0.04281 0.00083 34 16 H 1S -0.07440 0.02716 0.04293 -0.03101 -0.00189 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19366 0.20971 0.21011 0.21629 1 1 C 1S -0.03965 -0.14412 0.02902 -0.01889 0.14576 2 1PX -0.13120 -0.22061 0.00090 -0.00941 0.11160 3 1PY 0.22546 0.08792 0.00252 0.03989 -0.40373 4 1PZ 0.02736 0.31215 0.00543 -0.01826 0.07924 5 2 H 1S -0.24696 0.04594 -0.02704 -0.02801 0.29804 6 3 H 1S 0.07507 -0.20610 -0.01918 0.03873 -0.28584 7 4 C 1S -0.14341 0.07246 0.00651 0.02406 -0.24274 8 1PX -0.06008 -0.29710 -0.00658 -0.00121 0.07347 9 1PY 0.56907 0.06027 -0.03680 0.01753 -0.15014 10 1PZ 0.04773 0.29526 -0.00622 0.00463 -0.07009 11 5 H 1S -0.11049 0.31085 0.01437 -0.02091 0.16613 12 6 C 1S 0.14367 0.07173 -0.00591 0.02407 -0.24133 13 1PX 0.05403 -0.29622 0.00670 -0.00110 0.07110 14 1PY 0.56945 -0.06423 -0.03712 -0.01690 0.15133 15 1PZ -0.04695 0.29518 0.00645 0.00448 -0.06937 16 7 H 1S 0.11097 0.31076 -0.01466 -0.02063 0.16611 17 8 C 1S 0.03938 -0.14392 -0.02941 -0.01835 0.14506 18 1PX 0.12863 -0.21973 -0.00122 -0.00893 0.10703 19 1PY 0.22627 -0.09058 0.00138 -0.03996 0.40429 20 1PZ -0.02660 0.31161 -0.00568 -0.01828 0.08039 21 9 H 1S -0.07537 -0.20563 0.02000 0.03839 -0.28625 22 10 H 1S 0.24684 0.04524 0.02615 -0.02840 0.29834 23 11 C 1S 0.01088 0.00308 0.20504 -0.02643 0.01638 24 1PX 0.00012 0.01136 0.06684 0.17141 0.00059 25 1PY 0.02353 -0.00195 0.62781 0.01710 -0.01589 26 1PZ 0.00051 -0.00455 0.02275 -0.39925 -0.04754 27 12 H 1S 0.00328 -0.00756 0.16376 -0.36682 -0.06320 28 13 H 1S 0.00900 0.00533 0.16853 0.41089 0.02792 29 14 C 1S -0.01084 0.00311 -0.20511 -0.02344 0.01606 30 1PX -0.00032 0.01147 -0.06943 0.17310 0.00038 31 1PY 0.02355 0.00178 0.62713 -0.02549 0.01653 32 1PZ -0.00045 -0.00453 -0.02924 -0.39930 -0.04773 33 15 H 1S -0.00912 0.00543 -0.16255 0.41395 0.02789 34 16 H 1S -0.00326 -0.00741 -0.16964 -0.36462 -0.06340 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22491 0.22902 0.23496 0.23825 1 1 C 1S 0.21320 -0.16719 0.39983 0.00808 0.18646 2 1PX 0.23195 0.01905 -0.04651 0.01085 -0.05196 3 1PY -0.03693 0.11580 0.14308 0.01525 0.36963 4 1PZ -0.34135 -0.15169 0.14486 0.01104 -0.00855 5 2 H 1S -0.14899 -0.00107 -0.38509 0.00017 -0.43427 6 3 H 1S 0.20160 0.31477 -0.32105 0.00326 -0.02380 7 4 C 1S -0.35218 0.33989 -0.00539 0.07344 0.15024 8 1PX 0.24833 0.13197 0.05861 0.04241 -0.07754 9 1PY -0.02989 -0.05476 -0.03337 0.00498 -0.28559 10 1PZ -0.17352 -0.15561 -0.08079 -0.07024 0.10204 11 5 H 1S 0.04866 -0.39950 -0.05244 -0.11387 0.11171 12 6 C 1S 0.35274 -0.34029 -0.00712 -0.07369 -0.15235 13 1PX -0.24873 -0.13168 0.05798 -0.04269 0.07967 14 1PY -0.03262 -0.05586 0.03297 0.00472 -0.28321 15 1PZ 0.17430 0.15598 -0.08024 0.07047 -0.10118 16 7 H 1S -0.04831 0.40018 -0.05111 0.11434 -0.10886 17 8 C 1S -0.21370 0.16612 0.39953 -0.00865 -0.18687 18 1PX -0.23208 -0.01997 -0.04530 -0.01066 0.04962 19 1PY -0.04096 0.11595 -0.14225 0.01520 0.36992 20 1PZ 0.34128 0.15099 0.14479 -0.01136 0.00706 21 9 H 1S -0.20083 -0.31366 -0.32144 -0.00263 0.02553 22 10 H 1S 0.14778 0.00211 -0.38382 0.00029 0.43435 23 11 C 1S -0.00710 0.08873 0.09903 -0.47051 -0.02721 24 1PX 0.01921 -0.03845 -0.02206 0.13192 -0.00472 25 1PY -0.00759 0.02373 -0.06815 -0.03091 -0.04004 26 1PZ 0.00276 0.01455 -0.01947 -0.06248 0.02910 27 12 H 1S 0.00436 -0.03573 -0.10346 0.25258 0.01917 28 13 H 1S 0.00309 -0.07142 -0.07814 0.40744 -0.02281 29 14 C 1S 0.00715 -0.08894 0.09921 0.47124 0.02657 30 1PX -0.01916 0.03834 -0.02285 -0.13193 0.00514 31 1PY -0.00772 0.02391 0.06756 -0.03144 -0.04049 32 1PZ -0.00272 -0.01438 -0.01958 0.06204 -0.02899 33 15 H 1S -0.00315 0.07152 -0.07818 -0.40792 0.02337 34 16 H 1S -0.00440 0.03604 -0.10335 -0.25358 -0.01853 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24927 1 1 C 1S 0.09173 0.00095 0.10219 0.31125 2 1PX 0.12600 -0.00576 -0.04599 -0.02290 3 1PY 0.14270 0.02398 -0.01224 -0.08975 4 1PZ -0.22844 -0.00916 0.05736 0.17338 5 2 H 1S -0.19772 -0.02554 -0.06118 -0.10396 6 3 H 1S 0.17190 0.01316 -0.12922 -0.38390 7 4 C 1S -0.29869 0.01300 0.01745 0.06272 8 1PX -0.06691 -0.00937 0.03914 0.19759 9 1PY -0.24282 -0.02335 0.01580 0.05305 10 1PZ 0.12804 0.01338 -0.02954 -0.26112 11 5 H 1S 0.39625 0.00981 -0.05224 -0.28359 12 6 C 1S -0.29767 -0.01219 0.01768 -0.06272 13 1PX -0.06927 0.01133 0.03784 -0.19831 14 1PY 0.24405 -0.02395 -0.01412 0.05106 15 1PZ 0.12831 -0.01471 -0.02770 0.26136 16 7 H 1S 0.39642 -0.01217 -0.05032 0.28378 17 8 C 1S 0.09306 0.00349 0.10097 -0.31213 18 1PX 0.12733 0.00349 -0.04633 0.02416 19 1PY -0.14381 0.02466 0.01037 -0.08956 20 1PZ -0.22907 0.01170 0.05644 -0.17384 21 9 H 1S 0.17224 -0.01890 -0.12729 0.38495 22 10 H 1S -0.20069 0.02300 -0.06190 0.10443 23 11 C 1S -0.04491 0.09941 -0.36191 0.06537 24 1PX 0.00362 0.16528 0.04750 0.01038 25 1PY 0.03332 0.01192 0.27320 -0.01659 26 1PZ 0.00729 -0.45022 0.05737 0.00091 27 12 H 1S 0.04545 -0.41799 0.38399 -0.05741 28 13 H 1S 0.04084 0.27875 0.32574 -0.05642 29 14 C 1S -0.04524 -0.11549 -0.35636 -0.06423 30 1PX 0.00392 -0.16282 0.05693 -0.01042 31 1PY -0.03310 -0.00138 -0.27256 -0.01580 32 1PZ 0.00761 0.45188 0.03762 -0.00105 33 15 H 1S 0.04083 -0.26346 0.33692 0.05532 34 16 H 1S 0.04578 0.43431 0.36439 0.05623 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12399 2 1PX -0.03135 0.98508 3 1PY 0.03033 0.00246 1.08817 4 1PZ 0.03545 -0.02423 -0.04805 1.07105 5 2 H 1S 0.55287 -0.07637 0.80645 -0.10526 0.86535 6 3 H 1S 0.55216 -0.24529 -0.30791 0.70764 -0.00636 7 4 C 1S 0.29851 0.33517 -0.25448 -0.27046 -0.01343 8 1PX -0.36528 0.19357 0.34519 0.51763 0.01609 9 1PY 0.23704 0.30768 -0.06341 -0.17840 -0.00244 10 1PZ 0.25172 0.62848 -0.12486 0.07679 -0.00263 11 5 H 1S -0.01270 -0.01422 0.00695 0.02012 -0.01991 12 6 C 1S -0.00277 -0.00246 0.01311 -0.00889 0.04892 13 1PX -0.00704 0.00226 0.01868 -0.01472 0.00273 14 1PY -0.00752 -0.02571 0.01550 0.00062 0.06706 15 1PZ -0.01580 -0.02076 0.00104 -0.01482 0.00970 16 7 H 1S 0.03981 0.05923 -0.02640 -0.02003 -0.01274 17 8 C 1S -0.03373 0.04115 0.02960 0.01845 0.01342 18 1PX 0.04157 -0.22935 -0.07337 -0.12819 -0.01329 19 1PY -0.02927 0.07104 0.02693 0.04399 0.00990 20 1PZ 0.01853 -0.12779 -0.04512 -0.11510 -0.00219 21 9 H 1S 0.00452 -0.00077 -0.01639 0.00241 0.00060 22 10 H 1S 0.01342 -0.01315 -0.01000 -0.00217 0.00220 23 11 C 1S -0.00427 -0.00869 0.00405 -0.01254 0.00904 24 1PX -0.03247 0.00846 0.00733 -0.01826 -0.00555 25 1PY 0.00078 0.02248 0.01031 0.01446 0.01366 26 1PZ -0.01401 0.00303 0.00283 -0.00979 -0.00217 27 12 H 1S 0.00882 -0.03333 -0.01355 -0.01840 -0.00233 28 13 H 1S 0.00894 -0.03422 -0.01428 -0.02074 -0.00196 29 14 C 1S 0.01378 -0.10885 -0.04874 -0.06673 -0.00498 30 1PX 0.13447 -0.39838 -0.15054 -0.22160 -0.00252 31 1PY 0.02003 -0.08741 -0.01832 -0.05085 0.00105 32 1PZ 0.04811 -0.17358 -0.05872 -0.09424 -0.00024 33 15 H 1S -0.00043 -0.02494 -0.00051 -0.01255 0.00680 34 16 H 1S 0.00666 -0.01385 -0.00277 -0.01078 0.00617 6 7 8 9 10 6 3 H 1S 0.85080 7 4 C 1S 0.00167 1.10058 8 1PX 0.02997 0.05264 1.00933 9 1PY -0.00592 0.02925 0.02700 0.99336 10 1PZ 0.00070 -0.03460 -0.00507 -0.02308 1.05076 11 5 H 1S 0.07758 0.56721 0.42371 0.38219 -0.56404 12 6 C 1S -0.01652 0.28489 0.01884 -0.48748 0.03075 13 1PX -0.03869 0.01424 0.36952 -0.00883 0.24213 14 1PY -0.01727 0.48764 0.01839 -0.64802 0.01752 15 1PZ -0.03435 0.03098 0.24226 -0.01560 0.31125 16 7 H 1S 0.00759 -0.01954 -0.00773 0.01992 -0.00999 17 8 C 1S 0.00453 -0.00276 -0.00712 0.00746 -0.01580 18 1PX -0.00096 -0.00235 0.00219 0.02559 -0.02077 19 1PY 0.01641 -0.01313 -0.01882 0.01558 -0.00124 20 1PZ 0.00241 -0.00891 -0.01478 -0.00076 -0.01490 21 9 H 1S 0.04882 -0.01653 -0.03886 0.01692 -0.03435 22 10 H 1S 0.00058 0.04892 0.00344 -0.06704 0.00973 23 11 C 1S -0.00850 -0.00624 0.03924 0.00596 0.02944 24 1PX -0.05391 -0.01332 0.21639 0.02421 0.17279 25 1PY 0.00710 0.00007 -0.02834 -0.00580 -0.02387 26 1PZ -0.01926 -0.00548 0.08633 0.01148 0.06748 27 12 H 1S 0.00252 0.00161 -0.00246 0.00097 -0.00102 28 13 H 1S 0.00585 0.00203 -0.00862 -0.00216 -0.00717 29 14 C 1S 0.00530 -0.00182 0.02102 0.00438 0.02369 30 1PX 0.02221 -0.00220 -0.00784 0.00039 -0.01333 31 1PY -0.00127 -0.00069 0.02383 0.00609 0.02092 32 1PZ 0.01232 0.00572 0.00270 0.00785 0.00326 33 15 H 1S 0.00604 0.00802 0.03163 0.00810 0.03359 34 16 H 1S 0.00107 0.00072 0.02823 0.00441 0.02079 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S -0.01954 1.10055 13 1PX -0.00756 0.05288 1.00975 14 1PY -0.01998 -0.02871 -0.02682 0.99279 15 1PZ -0.01000 -0.03465 -0.00542 0.02303 1.05063 16 7 H 1S -0.01510 0.56719 0.42734 -0.37789 -0.56422 17 8 C 1S 0.03983 0.29859 -0.36283 -0.24070 0.25186 18 1PX 0.05896 0.33267 0.20009 -0.30539 0.62720 19 1PY 0.02697 0.25783 -0.34305 -0.06973 0.13071 20 1PZ -0.02001 -0.27037 0.51594 0.18326 0.07710 21 9 H 1S 0.00758 0.00167 0.02989 0.00622 0.00066 22 10 H 1S -0.01274 -0.01344 0.01600 0.00259 -0.00268 23 11 C 1S 0.00346 -0.00182 0.02103 -0.00418 0.02366 24 1PX 0.00331 -0.00220 -0.00754 -0.00057 -0.01305 25 1PY -0.00005 0.00068 -0.02395 0.00586 -0.02100 26 1PZ 0.00160 0.00570 0.00272 -0.00782 0.00321 27 12 H 1S 0.00308 0.00072 0.02823 -0.00416 0.02078 28 13 H 1S 0.00246 0.00799 0.03156 -0.00777 0.03342 29 14 C 1S 0.00421 -0.00625 0.03933 -0.00560 0.02945 30 1PX 0.02526 -0.01329 0.21574 -0.02210 0.17208 31 1PY 0.00153 -0.00018 0.03025 -0.00573 0.02534 32 1PZ 0.00860 -0.00549 0.08623 -0.01067 0.06731 33 15 H 1S 0.00015 0.00204 -0.00865 0.00208 -0.00718 34 16 H 1S 0.00670 0.00161 -0.00247 -0.00099 -0.00104 16 17 18 19 20 16 7 H 1S 0.86251 17 8 C 1S -0.01270 1.12399 18 1PX -0.01415 -0.03107 0.98535 19 1PY -0.00709 -0.03064 -0.00344 1.08809 20 1PZ 0.02011 0.03543 -0.02456 0.04782 1.07121 21 9 H 1S 0.07761 0.55220 -0.24859 0.30523 0.70761 22 10 H 1S -0.01991 0.55290 -0.06906 -0.80700 -0.10589 23 11 C 1S 0.00419 0.01358 -0.10884 0.04761 -0.06648 24 1PX 0.02529 0.13422 -0.40038 0.14715 -0.22188 25 1PY -0.00131 -0.01876 0.08397 -0.01629 0.04885 26 1PZ 0.00859 0.04787 -0.17379 0.05706 -0.09419 27 12 H 1S 0.00669 0.00669 -0.01397 0.00265 -0.01085 28 13 H 1S 0.00014 -0.00045 -0.02484 0.00028 -0.01253 29 14 C 1S 0.00346 -0.00427 -0.00867 -0.00411 -0.01255 30 1PX 0.00329 -0.03243 0.00890 -0.00744 -0.01809 31 1PY 0.00008 -0.00106 -0.02249 0.01002 -0.01463 32 1PZ 0.00161 -0.01397 0.00307 -0.00282 -0.00980 33 15 H 1S 0.00247 0.00896 -0.03450 0.01403 -0.02081 34 16 H 1S 0.00308 0.00879 -0.03344 0.01324 -0.01841 21 22 23 24 25 21 9 H 1S 0.85077 22 10 H 1S -0.00634 0.86532 23 11 C 1S 0.00533 -0.00497 1.11904 24 1PX 0.02230 -0.00258 -0.01087 1.02279 25 1PY 0.00142 -0.00106 -0.05844 0.00959 1.02285 26 1PZ 0.01242 -0.00024 -0.00605 -0.03900 0.00799 27 12 H 1S 0.00099 0.00621 0.55450 0.14629 -0.39621 28 13 H 1S 0.00615 0.00681 0.55477 -0.38188 -0.40005 29 14 C 1S -0.00850 0.00901 0.30559 0.07211 0.49461 30 1PX -0.05374 -0.00530 0.07584 0.66201 -0.04635 31 1PY -0.00757 -0.01365 -0.49405 0.05721 -0.64637 32 1PZ -0.01924 -0.00211 0.03036 0.22508 -0.01895 33 15 H 1S 0.00584 -0.00198 -0.00971 -0.01903 -0.01508 34 16 H 1S 0.00253 -0.00232 -0.00744 -0.01682 -0.01209 26 27 28 29 30 26 1PZ 1.11575 27 12 H 1S -0.69485 0.85613 28 13 H 1S 0.59545 -0.01059 0.86256 29 14 C 1S 0.03021 -0.00745 -0.00971 1.11900 30 1PX 0.22484 -0.01686 -0.01901 -0.01131 1.02289 31 1PY 0.02127 0.01198 0.01494 0.05834 -0.00965 32 1PZ 0.19366 0.00265 -0.01895 -0.00607 -0.03903 33 15 H 1S -0.01898 0.07692 -0.02605 0.55472 -0.38570 34 16 H 1S 0.00264 -0.02616 0.07694 0.55443 0.14284 31 32 33 34 31 1PY 1.02268 32 1PZ -0.00829 1.11568 33 15 H 1S 0.39716 0.59492 0.86254 34 16 H 1S 0.39691 -0.69522 -0.01059 0.85615 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12399 2 1PX 0.00000 0.98508 3 1PY 0.00000 0.00000 1.08817 4 1PZ 0.00000 0.00000 0.00000 1.07105 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85080 7 4 C 1S 0.00000 1.10058 8 1PX 0.00000 0.00000 1.00933 9 1PY 0.00000 0.00000 0.00000 0.99336 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05076 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S 0.00000 1.10055 13 1PX 0.00000 0.00000 1.00975 14 1PY 0.00000 0.00000 0.00000 0.99279 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05063 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86251 17 8 C 1S 0.00000 1.12399 18 1PX 0.00000 0.00000 0.98535 19 1PY 0.00000 0.00000 0.00000 1.08809 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07121 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85077 22 10 H 1S 0.00000 0.86532 23 11 C 1S 0.00000 0.00000 1.11904 24 1PX 0.00000 0.00000 0.00000 1.02279 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02285 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 1.11575 27 12 H 1S 0.00000 0.85613 28 13 H 1S 0.00000 0.00000 0.86256 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02289 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 1.02268 32 1PZ 0.00000 1.11568 33 15 H 1S 0.00000 0.00000 0.86254 34 16 H 1S 0.00000 0.00000 0.00000 0.85615 Gross orbital populations: 1 1 1 C 1S 1.12399 2 1PX 0.98508 3 1PY 1.08817 4 1PZ 1.07105 5 2 H 1S 0.86535 6 3 H 1S 0.85080 7 4 C 1S 1.10058 8 1PX 1.00933 9 1PY 0.99336 10 1PZ 1.05076 11 5 H 1S 0.86249 12 6 C 1S 1.10055 13 1PX 1.00975 14 1PY 0.99279 15 1PZ 1.05063 16 7 H 1S 0.86251 17 8 C 1S 1.12399 18 1PX 0.98535 19 1PY 1.08809 20 1PZ 1.07121 21 9 H 1S 0.85077 22 10 H 1S 0.86532 23 11 C 1S 1.11904 24 1PX 1.02279 25 1PY 1.02285 26 1PZ 1.11575 27 12 H 1S 0.85613 28 13 H 1S 0.86256 29 14 C 1S 1.11900 30 1PX 1.02289 31 1PY 1.02268 32 1PZ 1.11568 33 15 H 1S 0.86254 34 16 H 1S 0.85615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268289 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865350 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850803 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154037 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862488 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153722 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862510 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268637 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850774 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865321 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280433 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856126 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862563 0.000000 0.000000 0.000000 14 C 0.000000 4.280256 0.000000 0.000000 15 H 0.000000 0.000000 0.862543 0.000000 16 H 0.000000 0.000000 0.000000 0.856150 Mulliken charges: 1 1 C -0.268289 2 H 0.134650 3 H 0.149197 4 C -0.154037 5 H 0.137512 6 C -0.153722 7 H 0.137490 8 C -0.268637 9 H 0.149226 10 H 0.134679 11 C -0.280433 12 H 0.143874 13 H 0.137437 14 C -0.280256 15 H 0.137457 16 H 0.143850 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015558 4 C -0.016524 6 C -0.016232 8 C 0.015269 11 C 0.000879 14 C 0.001051 APT charges: 1 1 C -0.219462 2 H 0.154998 3 H 0.122198 4 C -0.194895 5 H 0.154338 6 C -0.193839 7 H 0.154210 8 C -0.220230 9 H 0.122284 10 H 0.154963 11 C -0.303815 12 H 0.135738 13 H 0.150692 14 C -0.303700 15 H 0.150752 16 H 0.135694 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057733 4 C -0.040557 6 C -0.039629 8 C 0.057017 11 C -0.017385 14 C -0.017254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5308 Y= -0.0011 Z= 0.1479 Tot= 0.5510 N-N= 1.440432842107D+02 E-N=-2.461367650220D+02 KE=-2.102691267559D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057628 -1.075169 2 O -0.952669 -0.971436 3 O -0.926213 -0.941247 4 O -0.805964 -0.818324 5 O -0.751834 -0.777571 6 O -0.656508 -0.680210 7 O -0.619256 -0.613078 8 O -0.588248 -0.586490 9 O -0.530491 -0.499591 10 O -0.512348 -0.489805 11 O -0.501758 -0.505155 12 O -0.462255 -0.453801 13 O -0.461043 -0.480577 14 O -0.440226 -0.447712 15 O -0.429256 -0.457719 16 O -0.327543 -0.360832 17 O -0.325344 -0.354740 18 V 0.017292 -0.260092 19 V 0.030679 -0.254562 20 V 0.098239 -0.218338 21 V 0.184939 -0.168045 22 V 0.193656 -0.188142 23 V 0.209713 -0.151710 24 V 0.210106 -0.237057 25 V 0.216294 -0.211588 26 V 0.218223 -0.178897 27 V 0.224912 -0.243675 28 V 0.229016 -0.244546 29 V 0.234962 -0.245858 30 V 0.238250 -0.189027 31 V 0.239725 -0.207075 32 V 0.244464 -0.201749 33 V 0.244622 -0.228589 34 V 0.249274 -0.209645 Total kinetic energy from orbitals=-2.102691267559D+01 Exact polarizability: 62.740 -0.021 67.165 -6.732 -0.037 33.559 Approx polarizability: 52.451 -0.024 60.156 -7.661 -0.041 24.974 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 --- -947.5440 -3.5553 -1.3196 -0.0954 -0.0059 2.1898 Low frequencies --- 6.5760 145.1706 200.5443 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5184668 4.8993889 3.6317570 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 -- -947.5440 145.1704 200.5443 Red. masses -- 6.8350 2.0457 4.7225 Frc consts -- 3.6157 0.0254 0.1119 IR Inten -- 15.7435 0.5775 2.1950 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.09 -0.07 -0.05 0.05 0.24 0.15 0.10 2 1 0.10 0.06 0.07 -0.06 -0.04 0.14 0.25 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 -0.03 0.11 0.04 -0.01 0.02 0.05 0.12 0.08 0.06 5 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 0.04 0.12 6 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 -0.12 0.08 -0.06 7 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 -0.23 0.04 -0.12 8 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 -0.24 0.14 -0.10 9 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 -0.03 0.10 -0.01 10 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 -0.26 0.14 -0.10 11 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 0.02 -0.21 0.09 12 1 0.19 -0.05 0.08 -0.20 -0.21 0.30 -0.17 -0.30 0.09 13 1 0.19 -0.05 0.08 -0.02 0.28 0.37 -0.09 -0.09 0.12 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 0.02 0.28 -0.37 0.09 -0.09 -0.12 16 1 0.19 0.05 0.08 0.20 -0.21 -0.29 0.18 -0.30 -0.09 4 5 6 A A A Frequencies -- 272.3339 355.0085 406.7348 Red. masses -- 2.6572 2.7483 2.0291 Frc consts -- 0.1161 0.2041 0.1978 IR Inten -- 0.4121 0.6350 1.2558 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.16 0.01 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 0.13 -0.22 0.14 0.02 0.47 0.07 -0.29 0.02 -0.13 4 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 5 1 -0.33 0.04 -0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 6 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 -0.11 -0.03 -0.12 7 1 -0.33 -0.04 -0.21 -0.19 0.10 -0.10 -0.39 0.01 -0.36 8 6 0.03 0.07 0.16 0.02 -0.22 -0.01 0.05 -0.01 0.06 9 1 0.12 0.22 0.14 0.02 -0.47 0.07 0.29 0.02 0.13 10 1 0.03 0.06 0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 11 6 0.10 0.00 -0.07 0.11 0.00 0.00 0.11 0.03 0.02 12 1 0.20 0.00 -0.06 0.09 0.01 -0.01 0.18 0.06 0.01 13 1 0.03 -0.01 -0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 14 6 0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 15 1 0.03 0.01 -0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 16 1 0.20 0.00 -0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 7 8 9 A A A Frequencies -- 467.4622 592.3837 661.7580 Red. masses -- 3.6305 2.3565 1.0868 Frc consts -- 0.4674 0.4872 0.2804 IR Inten -- 3.5632 3.2242 5.9684 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 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 5 1 0.25 0.07 0.22 -0.22 -0.05 0.08 -0.03 0.00 -0.01 6 6 -0.08 0.04 -0.07 0.13 -0.13 -0.13 0.00 0.00 0.02 7 1 -0.25 0.07 -0.22 0.22 -0.04 -0.08 -0.03 0.00 -0.01 8 6 0.09 0.02 0.08 0.03 0.09 -0.07 -0.01 0.01 0.01 9 1 0.01 0.13 0.00 0.10 0.48 -0.17 0.02 0.02 0.02 10 1 0.09 0.02 0.17 -0.14 0.08 0.30 -0.02 0.01 0.02 11 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 12 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 -0.47 -0.08 -0.08 13 1 -0.30 -0.06 -0.14 0.00 0.00 0.01 0.41 0.08 0.29 14 6 0.27 -0.06 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.29 -0.06 0.14 0.00 0.00 -0.01 0.41 -0.07 0.29 16 1 0.29 -0.05 0.11 0.04 -0.01 0.00 -0.47 0.07 -0.08 10 11 12 A A A Frequencies -- 712.7314 796.6341 863.0648 Red. masses -- 1.1617 1.2234 1.0314 Frc consts -- 0.3477 0.4574 0.4527 IR Inten -- 23.7711 0.0035 9.0713 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 -0.31 -0.10 -0.31 0.41 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 0.05 -0.01 0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 5 1 -0.28 -0.03 -0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 6 6 0.05 0.01 0.03 0.07 -0.02 0.03 0.01 0.00 0.00 7 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 8 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 9 1 0.29 -0.16 0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 10 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 -0.01 11 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.03 12 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 0.05 -0.42 0.26 13 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 14 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 15 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 -0.21 -0.42 0.16 16 1 0.01 -0.02 -0.02 0.03 0.02 0.03 0.04 0.42 0.26 13 14 15 A A A Frequencies -- 897.9919 924.1889 927.0503 Red. masses -- 1.2692 1.1339 1.0661 Frc consts -- 0.6030 0.5706 0.5398 IR Inten -- 8.8566 26.8145 0.8771 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 0.03 -0.01 0.00 0.02 3 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.05 -0.01 0.02 4 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 5 1 0.20 0.06 0.19 -0.34 -0.03 -0.27 0.00 0.02 0.03 6 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 7 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 8 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 9 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 10 1 0.32 -0.02 -0.06 0.45 -0.02 0.02 0.01 0.00 -0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 12 1 -0.24 -0.01 -0.07 -0.09 0.02 -0.03 0.46 -0.02 0.13 13 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 15 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.03 0.25 16 1 -0.23 0.01 -0.07 -0.10 -0.02 -0.03 -0.46 -0.03 -0.13 16 17 18 A A A Frequencies -- 954.7115 973.5497 1035.6002 Red. masses -- 1.3240 1.4215 1.1317 Frc consts -- 0.7110 0.7938 0.7151 IR Inten -- 5.4644 2.0649 0.7545 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 -0.08 -0.27 3 1 0.31 -0.23 -0.01 0.20 0.00 0.07 -0.39 -0.02 -0.12 4 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 -0.01 0.02 -0.02 5 1 -0.10 -0.11 -0.17 0.48 0.04 0.42 -0.03 0.07 0.00 6 6 0.04 -0.02 0.03 0.10 -0.02 0.08 0.01 0.02 0.02 7 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 0.03 0.07 0.00 8 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 -0.03 -0.03 -0.02 9 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 0.39 -0.02 0.12 10 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 0.20 -0.07 0.27 11 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.20 0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 -0.10 13 1 -0.21 0.02 -0.11 0.00 0.02 0.01 -0.28 0.05 -0.16 14 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 0.05 0.16 16 1 -0.21 -0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 0.10 19 20 21 A A A Frequencies -- 1047.8225 1092.1502 1092.7327 Red. masses -- 1.4832 1.2349 1.3066 Frc consts -- 0.9595 0.8678 0.9192 IR Inten -- 10.1665 90.2169 23.4142 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 0.04 0.03 0.00 0.03 -0.08 -0.04 -0.05 2 1 0.39 -0.05 -0.28 -0.09 -0.02 -0.10 0.40 0.05 0.15 3 1 -0.15 0.31 0.10 -0.16 0.01 -0.04 0.44 0.15 0.18 4 6 0.01 0.06 -0.07 0.01 0.02 -0.02 0.01 0.01 0.02 5 1 0.04 0.21 0.06 0.00 0.08 0.02 0.00 0.04 0.03 6 6 -0.01 0.06 0.07 0.00 -0.01 -0.02 -0.01 0.02 0.01 7 1 -0.04 0.20 -0.06 0.00 -0.02 -0.01 0.00 0.10 -0.03 8 6 -0.01 -0.10 -0.04 0.08 -0.03 0.06 0.03 -0.02 0.01 9 1 0.15 0.31 -0.10 -0.44 0.10 -0.16 -0.14 0.10 -0.08 10 1 -0.39 -0.05 0.28 -0.37 0.05 -0.18 -0.17 0.01 -0.02 11 6 -0.03 0.00 -0.01 0.08 -0.01 0.03 0.06 -0.01 0.01 12 1 0.20 -0.04 0.05 -0.48 0.08 -0.13 -0.14 -0.03 -0.01 13 1 0.13 -0.01 0.08 -0.39 0.10 -0.20 -0.09 0.05 -0.05 14 6 0.03 0.00 0.01 0.00 0.00 0.01 -0.10 -0.01 -0.03 15 1 -0.13 -0.02 -0.08 -0.16 -0.03 -0.09 0.37 0.12 0.19 16 1 -0.20 -0.04 -0.05 -0.18 -0.07 -0.07 0.47 0.05 0.11 22 23 24 A A A Frequencies -- 1132.4158 1176.4261 1247.8619 Red. masses -- 1.4929 1.2993 1.1550 Frc consts -- 1.1279 1.0595 1.0597 IR Inten -- 0.3246 3.2301 0.8785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.04 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 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 5 1 0.01 0.01 0.01 -0.21 0.60 0.13 -0.26 0.55 0.22 6 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 7 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 8 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 9 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 10 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 13 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 16 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 1298.0926 1306.1613 1324.1774 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1877 0.3218 23.8536 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 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 0.19 -0.29 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 6 6 0.04 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 8 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 10 1 -0.16 -0.02 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.07 0.00 12 1 0.02 0.01 0.00 0.10 0.44 -0.22 -0.15 -0.41 0.26 13 1 0.03 0.00 0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 0.03 0.00 0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 16 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 28 29 30 A A A Frequencies -- 1328.2375 1388.6882 1444.0721 Red. masses -- 1.1035 2.1692 3.9038 Frc consts -- 1.1470 2.4646 4.7965 IR Inten -- 9.6845 15.5434 1.3776 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 -0.01 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 0.02 -0.03 -0.03 0.07 0.12 -0.06 -0.05 0.21 0.04 5 1 -0.06 0.17 0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 6 6 -0.02 -0.03 0.03 0.07 -0.12 -0.06 -0.05 -0.21 0.04 7 1 0.05 0.17 -0.05 0.15 0.18 -0.18 0.09 0.03 0.01 8 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 9 1 0.14 0.44 -0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 10 1 0.26 0.00 -0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 11 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 12 1 0.00 -0.02 0.01 0.08 0.03 -0.02 -0.30 -0.06 0.12 13 1 0.00 0.00 -0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 14 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.26 0.03 15 1 0.00 0.00 0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 16 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 31 32 33 A A A Frequencies -- 1605.8966 1609.7107 2704.6802 Red. masses -- 8.9494 7.0495 1.0872 Frc consts -- 13.5982 10.7623 4.6858 IR Inten -- 1.6058 0.1684 0.7407 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 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 0.09 0.00 3 1 -0.12 -0.14 0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 4 6 0.15 -0.35 -0.13 -0.24 0.20 0.23 0.00 0.00 0.00 5 1 -0.01 -0.01 -0.07 0.08 -0.37 -0.01 -0.02 -0.02 0.03 6 6 0.13 0.34 -0.12 0.25 0.22 -0.24 0.00 0.00 0.00 7 1 -0.01 0.04 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 8 6 -0.11 -0.14 0.12 -0.20 -0.19 0.21 0.00 -0.01 -0.01 9 1 -0.11 0.13 0.01 -0.10 0.16 0.09 -0.05 0.04 0.13 10 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 11 6 -0.01 0.39 0.00 -0.01 0.02 -0.01 -0.02 0.00 0.05 12 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 13 1 0.11 0.00 -0.18 0.06 -0.03 0.01 0.24 0.27 -0.33 14 6 -0.01 -0.39 -0.01 0.01 0.00 0.01 0.02 0.00 -0.05 15 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 16 1 -0.08 0.00 0.19 -0.01 -0.02 -0.01 -0.06 -0.26 0.39 34 35 36 A A A Frequencies -- 2708.7141 2711.7488 2735.8054 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4318 10.0222 86.9474 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 0.06 -0.36 0.01 0.05 -0.36 0.01 0.01 -0.06 0.00 3 1 -0.18 -0.17 0.53 -0.16 -0.16 0.48 -0.01 -0.01 0.03 4 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 5 1 0.09 0.08 -0.11 0.11 0.10 -0.13 0.02 0.02 -0.02 6 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 8 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 9 1 -0.18 0.16 0.52 0.17 -0.16 -0.49 -0.01 0.01 0.03 10 1 0.05 0.35 0.01 -0.05 -0.37 -0.02 0.01 0.06 0.00 11 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.03 0.00 -0.06 12 1 0.00 -0.02 -0.02 0.02 -0.07 -0.10 -0.07 0.27 0.39 13 1 0.03 0.04 -0.05 0.06 0.07 -0.08 -0.24 -0.29 0.35 14 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 15 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 -0.24 0.28 0.34 16 1 0.00 0.01 -0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 37 38 39 A A A Frequencies -- 2752.0701 2758.4437 2762.6012 Red. masses -- 1.0730 1.0530 1.0517 Frc consts -- 4.7882 4.7206 4.7289 IR Inten -- 65.7765 90.8476 28.3141 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 -0.04 0.28 -0.03 -0.06 0.50 -0.05 3 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 -0.11 -0.13 0.32 4 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 5 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 -0.02 -0.02 0.03 6 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 7 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 0.01 -0.01 -0.01 8 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 9 1 0.04 -0.03 -0.11 -0.02 0.03 0.07 0.10 -0.13 -0.31 10 1 -0.02 -0.16 -0.01 -0.03 -0.28 -0.03 0.05 0.50 0.05 11 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 12 1 0.01 -0.02 -0.04 -0.07 0.21 0.35 0.04 -0.13 -0.21 13 1 -0.01 -0.01 0.02 0.19 0.19 -0.28 -0.11 -0.12 0.16 14 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 15 1 0.01 -0.01 -0.02 0.19 -0.20 -0.28 0.11 -0.11 -0.16 16 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 40 41 42 A A A Frequencies -- 2763.7426 2771.6792 2774.1385 Red. masses -- 1.0705 1.0499 1.0525 Frc consts -- 4.8178 4.7522 4.7722 IR Inten -- 117.8717 24.8397 141.0060 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 0.09 -0.01 -0.06 0.51 -0.05 0.03 -0.25 0.03 3 1 -0.07 -0.07 0.19 -0.09 -0.12 0.29 0.06 0.07 -0.18 4 6 0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.33 -0.29 0.42 0.03 0.03 -0.04 0.04 0.03 -0.05 6 6 0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.34 0.29 0.42 0.04 -0.03 -0.05 -0.04 0.03 0.05 8 6 0.01 0.00 -0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 9 1 -0.07 0.07 0.21 -0.09 0.11 0.29 -0.06 0.07 0.19 10 1 -0.01 -0.11 -0.02 -0.06 -0.51 -0.05 -0.03 -0.27 -0.03 11 6 0.00 -0.01 -0.01 0.01 0.02 0.00 0.01 0.04 0.00 12 1 -0.03 0.10 0.17 0.03 -0.11 -0.19 0.07 -0.23 -0.38 13 1 0.07 0.08 -0.11 -0.12 -0.12 0.17 -0.21 -0.23 0.31 14 6 0.00 0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 15 1 0.07 -0.07 -0.10 -0.13 0.13 0.19 0.21 -0.22 -0.30 16 1 -0.03 -0.10 0.16 0.04 0.12 -0.21 -0.07 -0.22 0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.28275 466.86765 735.02851 X 0.99964 -0.00186 -0.02685 Y 0.00186 1.00000 -0.00014 Z 0.02685 0.00009 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21111 0.18552 0.11784 Rotational constants (GHZ): 4.39877 3.86564 2.45533 1 imaginary frequencies ignored. Zero-point vibrational energy 339290.8 (Joules/Mol) 81.09244 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.87 288.54 391.83 510.78 585.20 (Kelvin) 672.57 852.31 952.12 1025.46 1146.18 1241.76 1292.01 1329.70 1333.82 1373.62 1400.72 1490.00 1507.58 1571.36 1572.20 1629.29 1692.61 1795.39 1867.66 1879.27 1905.19 1911.04 1998.01 2077.70 2310.52 2316.01 3891.43 3897.23 3901.60 3936.21 3959.61 3968.78 3974.76 3976.40 3987.82 3991.36 Zero-point correction= 0.129229 (Hartree/Particle) Thermal correction to Energy= 0.135647 Thermal correction to Enthalpy= 0.136592 Thermal correction to Gibbs Free Energy= 0.099765 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= 0.212625 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.120 24.778 77.509 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 11.934 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.456 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 0.129287D-45 -45.888444 -105.662047 Total V=0 0.356991D+14 13.552657 31.206146 Vib (Bot) 0.329323D-58 -58.482378 -134.660652 Vib (Bot) 1 0.139868D+01 0.145719 0.335531 Vib (Bot) 2 0.994064D+00 -0.002586 -0.005954 Vib (Bot) 3 0.708802D+00 -0.149475 -0.344179 Vib (Bot) 4 0.518007D+00 -0.285664 -0.657766 Vib (Bot) 5 0.436042D+00 -0.360472 -0.830017 Vib (Bot) 6 0.361600D+00 -0.441771 -1.017216 Vib (Bot) 7 0.254038D+00 -0.595101 -1.370270 Vib (V=0) 0.909332D+01 0.958723 2.207540 Vib (V=0) 1 0.198537D+01 0.297841 0.685803 Vib (V=0) 2 0.161273D+01 0.207561 0.477927 Vib (V=0) 3 0.136741D+01 0.135899 0.312919 Vib (V=0) 4 0.121995D+01 0.086343 0.198812 Vib (V=0) 5 0.116342D+01 0.065738 0.151368 Vib (V=0) 6 0.111705D+01 0.048074 0.110694 Vib (V=0) 7 0.106083D+01 0.025648 0.059056 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134319D+06 5.128137 11.807972 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146739 0.000006344 -0.000013210 2 1 0.000005848 0.000004806 -0.000006423 3 1 0.000017235 0.000001634 -0.000013864 4 6 0.000061408 -0.000087752 0.000067122 5 1 0.000007049 0.000002690 -0.000006089 6 6 0.000022726 0.000083655 0.000040204 7 1 0.000009263 -0.000000327 -0.000007249 8 6 -0.000081024 -0.000034280 -0.000008293 9 1 0.000003613 -0.000005907 -0.000000764 10 1 0.000009303 0.000000364 -0.000003897 11 6 0.000062765 -0.000086842 -0.000027919 12 1 -0.000000385 -0.000001305 -0.000002072 13 1 -0.000020512 0.000001755 0.000004333 14 6 0.000071487 0.000120322 -0.000034186 15 1 -0.000014105 -0.000002263 0.000005006 16 1 -0.000007931 -0.000002895 0.000007301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146739 RMS 0.000043170 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097419 RMS 0.000016906 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 --- -0.08667 0.00151 0.00587 0.00683 0.00937 Eigenvalues --- 0.01081 0.01207 0.01687 0.01855 0.01989 Eigenvalues --- 0.02059 0.02384 0.02530 0.02725 0.02991 Eigenvalues --- 0.03272 0.03920 0.04034 0.04182 0.04437 Eigenvalues --- 0.04833 0.05447 0.06108 0.06753 0.08653 Eigenvalues --- 0.10742 0.10908 0.12331 0.22253 0.22522 Eigenvalues --- 0.24530 0.24856 0.26464 0.26890 0.26953 Eigenvalues --- 0.27134 0.27380 0.27716 0.39298 0.54079 Eigenvalues --- 0.55488 0.63904 Eigenvectors required to have negative eigenvalues: R4 R13 D6 A6 D5 1 -0.53412 -0.53347 0.17532 -0.16930 0.16550 R8 R17 R5 D53 D20 1 -0.15236 0.15108 -0.14803 0.14585 -0.13606 Angle between quadratic step and forces= 88.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051584 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R2 2.05146 -0.00001 0.00000 -0.00005 -0.00005 2.05141 R3 2.60748 -0.00010 0.00000 -0.00010 -0.00010 2.60738 R4 3.99528 0.00006 0.00000 0.00098 0.00098 3.99626 R5 4.40842 0.00001 0.00000 -0.00003 -0.00003 4.40838 R6 4.30089 0.00000 0.00000 -0.00102 -0.00102 4.29987 R7 2.05916 0.00000 0.00000 0.00002 0.00002 2.05918 R8 2.66666 0.00004 0.00000 -0.00005 -0.00005 2.66661 R9 2.05920 0.00000 0.00000 -0.00003 -0.00003 2.05918 R10 2.60726 -0.00007 0.00000 0.00012 0.00012 2.60738 R11 2.05134 0.00000 0.00000 0.00007 0.00007 2.05141 R12 2.04448 0.00000 0.00000 0.00005 0.00005 2.04454 R13 3.99857 0.00003 0.00000 -0.00231 -0.00231 3.99626 R14 4.29946 0.00001 0.00000 0.00041 0.00041 4.29987 R15 2.04713 0.00000 0.00000 0.00007 0.00007 2.04720 R16 2.04613 0.00000 0.00000 0.00006 0.00006 2.04619 R17 2.61110 -0.00008 0.00000 0.00004 0.00004 2.61114 R18 2.04623 -0.00001 0.00000 -0.00004 -0.00004 2.04619 R19 2.04724 0.00000 0.00000 -0.00005 -0.00005 2.04720 A1 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A2 2.11110 0.00000 0.00000 0.00003 0.00003 2.11113 A3 1.78132 0.00000 0.00000 0.00002 0.00002 1.78134 A4 2.12504 0.00001 0.00000 0.00017 0.00017 2.12521 A5 1.74409 0.00001 0.00000 -0.00008 -0.00008 1.74401 A6 1.41916 0.00002 0.00000 0.00079 0.00079 1.41994 A7 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A8 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A9 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A10 2.06538 0.00000 0.00000 0.00007 0.00007 2.06545 A11 2.10699 0.00000 0.00000 -0.00015 -0.00015 2.10684 A12 2.09683 0.00000 0.00000 0.00003 0.00003 2.09686 A13 2.12543 0.00000 0.00000 -0.00022 -0.00022 2.12521 A14 2.11122 0.00000 0.00000 -0.00009 -0.00009 2.11113 A15 1.74370 0.00001 0.00000 0.00031 0.00031 1.74401 A16 1.97865 0.00000 0.00000 -0.00004 -0.00004 1.97862 A17 1.52443 0.00000 0.00000 0.00094 0.00094 1.52537 A18 1.78168 -0.00001 0.00000 -0.00034 -0.00034 1.78134 A19 1.42118 0.00000 0.00000 -0.00123 -0.00123 1.41994 A20 1.57112 0.00000 0.00000 0.00097 0.00097 1.57209 A21 1.56400 -0.00001 0.00000 0.00001 0.00001 1.56400 A22 1.91788 0.00000 0.00000 0.00001 0.00001 1.91790 A23 1.99335 0.00000 0.00000 -0.00010 -0.00010 1.99325 A24 2.10594 0.00000 0.00000 -0.00020 -0.00020 2.10574 A25 2.11022 0.00000 0.00000 -0.00009 -0.00009 2.11013 A26 1.38584 0.00001 0.00000 -0.00033 -0.00033 1.38551 A27 1.91791 0.00000 0.00000 -0.00001 -0.00002 1.91790 A28 1.56414 -0.00001 0.00000 -0.00014 -0.00014 1.56401 A29 1.57244 0.00000 0.00000 -0.00035 -0.00035 1.57209 A30 1.72073 0.00000 0.00000 0.00040 0.00040 1.72113 A31 2.04344 -0.00001 0.00000 -0.00047 -0.00047 2.04297 A32 2.11008 0.00000 0.00000 0.00005 0.00005 2.11013 A33 2.10565 0.00000 0.00000 0.00009 0.00009 2.10574 A34 1.99319 0.00000 0.00000 0.00005 0.00005 1.99325 D1 1.38485 -0.00001 0.00000 0.00008 0.00008 1.38493 D2 -2.14278 0.00001 0.00000 0.00064 0.00064 -2.14214 D3 -0.01258 0.00000 0.00000 0.00039 0.00039 -0.01219 D4 -2.97217 0.00001 0.00000 0.00057 0.00057 -2.97159 D5 -2.73932 -0.00002 0.00000 -0.00021 -0.00021 -2.73953 D6 0.58428 -0.00001 0.00000 -0.00003 -0.00003 0.58425 D7 1.91834 0.00000 0.00000 0.00038 0.00038 1.91871 D8 -1.04125 0.00001 0.00000 0.00056 0.00056 -1.04069 D9 3.08873 0.00000 0.00000 -0.00088 -0.00088 3.08785 D10 -1.04883 0.00000 0.00000 -0.00088 -0.00088 -1.04971 D11 0.94436 0.00000 0.00000 -0.00082 -0.00082 0.94354 D12 0.90971 0.00000 0.00000 -0.00089 -0.00089 0.90882 D13 3.05534 0.00000 0.00000 -0.00089 -0.00089 3.05445 D14 -1.23466 0.00000 0.00000 -0.00083 -0.00083 -1.23549 D15 -2.15216 0.00000 0.00000 -0.00088 -0.00088 -2.15304 D16 2.96281 -0.00001 0.00000 -0.00020 -0.00020 2.96261 D17 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D18 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D19 -2.96293 0.00000 0.00000 0.00031 0.00031 -2.96261 D20 -0.58345 0.00000 0.00000 -0.00080 -0.00080 -0.58425 D21 2.97136 0.00000 0.00000 0.00023 0.00023 2.97159 D22 1.04022 0.00000 0.00000 0.00047 0.00047 1.04069 D23 2.73999 0.00001 0.00000 -0.00046 -0.00046 2.73953 D24 0.01162 0.00000 0.00000 0.00057 0.00057 0.01219 D25 -1.91952 0.00001 0.00000 0.00081 0.00081 -1.91871 D26 2.14087 0.00000 0.00000 0.00126 0.00126 2.14214 D27 -1.38523 0.00001 0.00000 0.00030 0.00030 -1.38493 D28 0.39533 0.00000 0.00000 0.00033 0.00033 0.39566 D29 1.23624 0.00000 0.00000 -0.00075 -0.00075 1.23549 D30 -3.05359 0.00000 0.00000 -0.00086 -0.00086 -3.05445 D31 -0.90787 0.00000 0.00000 -0.00095 -0.00095 -0.90882 D32 -2.92099 0.00000 0.00000 -0.00080 -0.00080 -2.92179 D33 -0.92763 0.00000 0.00000 -0.00090 -0.00090 -0.92854 D34 1.21808 0.00000 0.00000 -0.00100 -0.00100 1.21709 D35 -0.94289 0.00000 0.00000 -0.00065 -0.00065 -0.94354 D36 1.05046 0.00000 0.00000 -0.00076 -0.00076 1.04971 D37 -3.08700 0.00000 0.00000 -0.00085 -0.00085 -3.08785 D38 -0.87078 -0.00001 0.00000 -0.00035 -0.00035 -0.87113 D39 0.39846 0.00000 0.00000 0.00030 0.00030 0.39876 D40 1.96655 0.00000 0.00000 0.00137 0.00137 1.96792 D41 -1.57557 0.00000 0.00000 0.00031 0.00031 -1.57527 D42 -0.00100 0.00000 0.00000 0.00100 0.00100 0.00000 D43 -0.45759 0.00001 0.00000 0.00081 0.00081 -0.45678 D44 -1.78158 0.00001 0.00000 0.00116 0.00116 -1.78043 D45 1.78788 0.00000 0.00000 0.00059 0.00059 1.78847 D46 -1.78834 0.00000 0.00000 -0.00013 -0.00013 -1.78847 D47 -2.24493 0.00000 0.00000 -0.00032 -0.00032 -2.24525 D48 2.71426 0.00001 0.00000 0.00002 0.00002 2.71429 D49 0.00054 0.00000 0.00000 -0.00054 -0.00054 0.00000 D50 1.77945 -0.00001 0.00000 0.00097 0.00097 1.78043 D51 1.32286 -0.00001 0.00000 0.00079 0.00079 1.32365 D52 -0.00113 0.00000 0.00000 0.00113 0.00113 0.00000 D53 -2.71485 -0.00001 0.00000 0.00056 0.00056 -2.71429 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001681 0.001800 YES RMS Displacement 0.000516 0.001200 YES Predicted change in Energy=-1.664593D-08 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) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.1142 -DE/DX = 0.0001 ! ! R5 R(3,14) 2.3328 -DE/DX = 0.0 ! ! R6 R(3,15) 2.2759 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3797 -DE/DX = -0.0001 ! ! R11 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R13 R(8,11) 2.116 -DE/DX = 0.0 ! ! R14 R(9,13) 2.2752 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3817 -DE/DX = -0.0001 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0834 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3658 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9569 -DE/DX = 0.0 ! ! A3 A(2,1,14) 102.0621 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.7559 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.9291 -DE/DX = 0.0 ! ! A6 A(1,3,15) 81.3116 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1406 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7141 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3428 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3377 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7217 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1395 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7782 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9638 -DE/DX = 0.0 ! ! A15 A(6,8,11) 99.9067 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3685 -DE/DX = 0.0 ! ! A17 A(9,8,11) 87.3435 -DE/DX = 0.0 ! ! A18 A(10,8,11) 102.0828 -DE/DX = 0.0 ! ! A19 A(8,9,13) 81.4275 -DE/DX = 0.0 ! ! A20 A(8,11,12) 90.0186 -DE/DX = 0.0 ! ! A21 A(8,11,13) 89.6106 -DE/DX = 0.0 ! ! A22 A(8,11,14) 109.8866 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2104 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6615 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.9067 -DE/DX = 0.0 ! ! A26 A(9,13,11) 79.4025 -DE/DX = 0.0 ! ! A27 A(1,14,11) 109.8884 -DE/DX = 0.0 ! ! A28 A(1,14,15) 89.6187 -DE/DX = 0.0 ! ! A29 A(1,14,16) 90.0942 -DE/DX = 0.0 ! ! A30 A(3,14,11) 98.5907 -DE/DX = 0.0 ! ! A31 A(3,14,16) 117.0805 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.8984 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6446 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2015 -DE/DX = 0.0 ! ! D1 D(2,1,3,15) 79.3459 -DE/DX = 0.0 ! ! D2 D(4,1,3,15) -122.7724 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -0.7209 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) -170.2926 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -156.9516 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 33.4767 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 109.9127 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -59.659 -DE/DX = 0.0 ! ! D9 D(2,1,14,11) 176.9713 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) -60.0933 -DE/DX = 0.0 ! ! D11 D(2,1,14,16) 54.1081 -DE/DX = 0.0 ! ! D12 D(4,1,14,11) 52.1226 -DE/DX = 0.0 ! ! D13 D(4,1,14,15) 175.0579 -DE/DX = 0.0 ! ! D14 D(4,1,14,16) -70.7407 -DE/DX = 0.0 ! ! D15 D(1,3,14,15) -123.3094 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 169.7565 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.0081 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0012 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -169.7633 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -33.4294 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 170.2464 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) 59.6001 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 156.9899 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.6657 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -109.9806 -DE/DX = 0.0 ! ! D26 D(6,8,9,13) 122.663 -DE/DX = 0.0 ! ! D27 D(10,8,9,13) -79.3677 -DE/DX = 0.0 ! ! D28 D(11,8,9,13) 22.6508 -DE/DX = 0.0 ! ! D29 D(6,8,11,12) 70.8315 -DE/DX = 0.0 ! ! D30 D(6,8,11,13) -174.9577 -DE/DX = 0.0 ! ! D31 D(6,8,11,14) -52.0172 -DE/DX = 0.0 ! ! D32 D(9,8,11,12) -167.3604 -DE/DX = 0.0 ! ! D33 D(9,8,11,13) -53.1495 -DE/DX = 0.0 ! ! D34 D(9,8,11,14) 69.791 -DE/DX = 0.0 ! ! D35 D(10,8,11,12) -54.0237 -DE/DX = 0.0 ! ! D36 D(10,8,11,13) 60.1872 -DE/DX = 0.0 ! ! D37 D(10,8,11,14) -176.8723 -DE/DX = 0.0 ! ! D38 D(8,9,13,11) -49.8919 -DE/DX = 0.0 ! ! D39 D(8,11,13,9) 22.8299 -DE/DX = 0.0 ! ! D40 D(12,11,13,9) 112.6751 -DE/DX = 0.0 ! ! D41 D(14,11,13,9) -90.2737 -DE/DX = 0.0 ! ! D42 D(8,11,14,1) -0.0574 -DE/DX = 0.0 ! ! D43 D(8,11,14,3) -26.2182 -DE/DX = 0.0 ! ! D44 D(8,11,14,15) -102.0773 -DE/DX = 0.0 ! ! D45 D(8,11,14,16) 102.4379 -DE/DX = 0.0 ! ! D46 D(12,11,14,1) -102.4642 -DE/DX = 0.0 ! ! D47 D(12,11,14,3) -128.625 -DE/DX = 0.0 ! ! D48 D(12,11,14,15) 155.5159 -DE/DX = 0.0 ! ! D49 D(12,11,14,16) 0.0311 -DE/DX = 0.0 ! ! D50 D(13,11,14,1) 101.9551 -DE/DX = 0.0 ! ! D51 D(13,11,14,3) 75.7944 -DE/DX = 0.0 ! ! D52 D(13,11,14,15) -0.0648 -DE/DX = 0.0 ! ! D53 D(13,11,14,16) -155.5496 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RPM6|ZDO|C6H10|EW515|20-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.201697751,-1.4456371448,0.5137351677|H,0.0487 119659,-2.4931902762,0.4112542509|H,0.0562278369,-1.0342989522,1.48469 78361|C,-1.1593047539,-0.862781784,-0.2907360414|H,-1.6686165143,-1.45 39982126,-1.0512787351|C,-1.3402356832,0.5366875623,-0.2976301154|H,-1 .9822490382,0.9714619392,-1.063267013|C,-0.5636185667,1.3517430966,0.4 999441855|H,-0.2100911047,1.0291639767,1.4742717584|H,-0.5871669396,2. 4274180852,0.3865224162|C,1.3564349619,0.8695203701,-0.247126175|H,1.1 300711115,1.3932758525,-1.1679767564|H,1.8025441962,1.4910487515,0.519 0801466|C,1.532609373,-0.5009233577,-0.2409665861|H,2.1214582295,-0.98 23883567,0.5297108595|H,1.4475476764,-1.0727245499,-1.1571901985||Vers ion=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=1.101e-009|RMSF=4.317 e-005|ZeroPoint=0.129229|Thermal=0.1356474|Dipole=0.2067183,0.0264386, 0.0596481|DipoleDeriv=-0.0197701,0.0136453,-0.0321194,0.0586197,-0.345 4006,-0.0201988,-0.0238123,0.0197602,-0.2932164,0.106141,-0.0460947,-0 .0049229,-0.0081493,0.2486112,-0.0277744,-0.0106725,0.0232658,0.110241 4,0.1072664,-0.0156822,0.0084204,0.0050724,0.0602079,0.0319321,0.00203 93,-0.0752516,0.1991191,-0.2800034,-0.1607227,0.0667586,0.0615307,-0.1 270349,-0.0653285,-0.0818815,0.028286,-0.177648,0.1657502,0.0658007,0. 0109546,0.0804405,0.130524,0.0431867,0.0525494,0.0547897,0.1667396,-0. 2921919,0.1172075,0.0463283,-0.1065056,-0.1116996,0.0793883,-0.0705902 ,-0.0483556,-0.1776256,0.1990383,-0.0473822,0.0221248,-0.0615105,0.096 0176,-0.0383744,0.0652117,-0.0390224,0.1675728,-0.0242021,0.0706221,-0 .0363353,0.026831,-0.3427808,0.0116058,-0.0177087,-0.0249904,-0.293706 2,0.1016627,0.0266536,0.0158876,0.0058271,0.0663742,-0.0274371,-0.0177 379,0.0746939,0.1988143,0.1017902,0.0074288,-0.011917,-0.0307832,0.252 8315,0.0242546,-0.0037768,-0.0265626,0.1102663,-0.3556163,-0.2009497,- 0.0497527,-0.0298049,-0.2517797,0.0075417,0.0686945,0.0117273,-0.30404 82,0.1052728,-0.0094627,0.0139249,0.0267933,0.1339035,-0.0379143,-0.08 21858,-0.086272,0.1680376,0.1791769,0.0285714,-0.0053523,0.0621549,0.1 422548,0.0209514,0.067378,0.0725064,0.1306441,-0.4047701,0.160361,-0.0 481051,-0.0109006,-0.2025877,-0.0206651,0.0693382,0.0055145,-0.3037418 ,0.198932,-0.0135376,0.0003344,-0.0462834,0.1218632,-0.0216247,0.08359 58,-0.0531489,0.1314595,0.1114257,0.0035327,0.0037973,-0.0333815,0.128 7135,0.040449,-0.1006846,0.0630273,0.1669429|Polar=62.7103039,-0.54319 39,67.0981839,6.8978975,0.7381923,33.6552657|HyperPolar=-60.9744178,-5 .7537586,-8.1449814,-2.7692692,20.1489298,0.9655371,12.0875733,-5.8981 842,-0.8892815,-1.828859|PG=C01 [X(C6H10)]|NImag=1||0.23391299,-0.1947 0663,0.46526546,0.23041266,-0.03390670,0.46009317,-0.04400089,0.040362 67,0.00487916,0.05066438,0.04333123,-0.21279242,-0.01822297,-0.0578182 4,0.25422177,0.00435274,-0.02028552,-0.03764667,0.00385592,0.01802659, 0.04026329,-0.02504216,-0.01388310,-0.03525295,0.00581417,0.00243307,0 .00117708,0.05058873,-0.00900337,-0.06142512,-0.06180350,-0.00293309,- 0.01364369,-0.02073740,0.01514916,0.06898419,-0.05231218,-0.06667681,- 0.18566050,-0.00221126,-0.00843849,-0.00379574,0.05622074,0.07124100,0 .22317476,-0.18749501,0.13579646,-0.17066146,-0.00830457,0.01484433,-0 .00894109,-0.01698007,-0.00007546,-0.01294508,0.40571554,0.00856953,-0 .14571974,0.08412230,0.02745660,-0.02163461,0.01714923,0.00831940,0.01 317306,-0.00956570,-0.07748063,0.60775962,-0.12364964,0.10665016,-0.20 544226,-0.00446925,0.00640173,0.00101192,-0.03101519,0.00583903,-0.022 00440,0.24589102,0.00401540,0.40312464,-0.01103627,-0.00581077,-0.0257 2710,-0.00159379,-0.00030843,0.00058627,0.00146121,0.00236166,-0.00276 743,-0.08117415,-0.04290110,-0.05810807,0.08675576,0.00437904,0.006608 87,0.00549661,0.00001204,0.00046303,0.00090958,0.00157408,-0.00021915, 0.00022332,-0.04700168,-0.08695477,-0.07040518,0.05197185,0.11810930,- 0.02683955,-0.00519342,-0.02112860,0.00104957,0.00086649,-0.00069234,- 0.00395628,-0.00082542,0.00055615,-0.05403245,-0.07364457,-0.12461740, 0.08694531,0.08559148,0.14559923,0.01632719,0.02834588,-0.00522180,0.0 0100271,0.00242329,-0.00275027,-0.00412880,-0.00149822,0.00154782,-0.0 7522287,0.07339877,-0.00787552,0.00399028,-0.01163484,-0.00339745,0.38 007579,0.13694878,-0.02729520,0.03012918,0.00042205,-0.00054083,0.0008 5622,-0.01019780,-0.00533727,0.00701967,-0.01885135,-0.28314912,-0.047 69943,-0.00646592,-0.03439842,-0.00757411,0.02010212,0.63403673,0.0294 6780,0.02493733,0.00710621,-0.00548922,-0.00077999,0.00160945,-0.00267 887,-0.00053904,0.00078003,-0.01955749,0.04618774,-0.08038017,-0.00171 284,-0.02211920,0.00038867,0.23870640,0.05659246,0.40273104,0.00552228 ,0.00068201,-0.00146193,-0.00007995,-0.00002805,0.00003303,-0.00040169 ,0.00004191,0.00002194,-0.00292987,0.01465907,-0.00742846,-0.00020725, -0.00005108,0.00091798,-0.10348733,0.03770536,-0.07444292,0.11408988,0 .00055411,-0.00302413,-0.00054401,0.00056115,-0.00012124,0.00017423,-0 .00017116,0.00002971,-0.00006561,0.01982968,-0.02719449,0.02124823,0.0 0019537,-0.00071880,0.00035101,0.04184278,-0.06338723,0.05275948,-0.05 184585,0.08933127,-0.00440718,-0.00042625,0.00150578,0.00012346,0.0001 2502,-0.00013220,0.00037656,-0.00000846,-0.00011415,-0.00540937,0.0067 4940,0.00010229,0.00097477,-0.00009902,0.00001150,-0.07136264,0.056922 02,-0.12587064,0.10632352,-0.06016935,0.14704774,-0.10829983,-0.011138 26,-0.00644934,0.00120509,0.00043539,-0.00077843,0.00963846,0.00520547 ,-0.00630186,0.05407883,-0.11506793,0.03598874,0.00527776,0.00158444,- 0.00437981,-0.14911401,-0.01046991,-0.09246537,-0.01018948,-0.00906423 ,-0.02717313,0.15301498,-0.01467570,-0.01028939,-0.00391351,-0.0007312 8,0.00023911,0.00018815,0.00212786,-0.00171855,-0.00027573,-0.00689125 ,-0.06556371,-0.01594130,0.00148616,-0.00278045,-0.00066542,-0.1380582 6,-0.18662529,-0.13509733,0.00114982,0.00568480,-0.00206608,0.11482800 ,0.54793408,-0.00730955,0.00218936,-0.00301063,0.00022290,0.00021691,0 .00000649,0.00023375,0.00206261,-0.00050822,0.00277492,-0.02998847,0.0 0763960,-0.00155877,0.00019997,0.00150133,-0.14228972,-0.12499141,-0.2 0330360,-0.02347843,-0.01213411,-0.02107109,0.21279788,0.09075320,0.45 891491,0.01072715,0.00114906,0.00074619,0.00005869,-0.00007860,-0.0000 8035,-0.00070668,-0.00072818,0.00056795,-0.00708896,0.00972341,-0.0028 3320,-0.00040608,0.00006016,0.00036156,-0.01294895,-0.01549248,-0.0283 4684,0.00233284,-0.00094343,-0.00402804,-0.03297512,0.02081972,-0.0499 1276,0.05911222,-0.00199856,-0.00282056,-0.00191580,-0.00009222,0.0001 0497,0.00019409,0.00028781,0.00099472,0.00069923,0.00107385,-0.0024472 0,-0.00012442,-0.00015671,0.00003521,0.00010216,-0.00694418,0.00912029 ,-0.01385097,-0.00171949,-0.00108974,-0.00019415,0.01577771,-0.0524418 7,0.04950644,-0.01697272,0.05927608,-0.00614383,-0.00131149,-0.0004772 8,0.00018740,-0.00021368,-0.00015220,0.00072336,-0.00054283,-0.0000322 0,0.00326684,-0.00635593,0.00084450,0.00000600,0.00006765,-0.00011523, -0.01487799,0.00564360,-0.02196898,-0.00260451,-0.00090551,0.00056234, -0.06761335,0.04989273,-0.18676636,0.07259012,-0.05299918,0.22433476,0 .00105033,0.00095033,0.00026102,-0.00008075,-0.00016997,0.00004684,0.0 0002125,0.00007130,0.00012475,0.00162573,0.00007187,-0.00550296,0.0000 4902,-0.00051439,0.00015622,0.00125425,-0.02142328,-0.00247155,-0.0015 3719,-0.00052467,0.00124032,-0.03437941,0.00643596,0.00003887,0.004449 45,0.00762477,-0.00435959,0.03533023,-0.00021834,0.00037032,-0.0001559 3,0.00019849,-0.00018749,-0.00019095,0.00005483,0.00014436,0.00025195, -0.00188775,-0.00115648,-0.00061822,0.00007389,-0.00025195,-0.00008810 ,-0.00887577,-0.03144428,-0.00702055,-0.00020775,0.00039018,-0.0005823 9,0.00348384,-0.22206124,0.02074014,0.00226672,-0.01198682,0.00768705, 0.00050473,0.26915706,-0.00069027,-0.00038148,0.00001278,-0.00000539,0 .00019845,0.00005160,-0.00002953,-0.00021123,-0.00015161,-0.00243064,- 0.00148930,0.00161734,0.00007567,-0.00015975,-0.00012990,-0.00421310,- 0.01858332,0.00125487,0.00079998,-0.00074158,-0.00067790,-0.00094273,0 .02261176,-0.03806152,-0.00414750,0.02044511,-0.00408272,0.00831452,-0 .01877749,0.04063368,0.08449216,0.00596678,0.00356174,-0.00183127,-0.0 0057356,0.00102430,-0.00797740,-0.00401495,0.00521803,-0.04325149,0.06 731483,-0.02810248,-0.00200418,-0.00030249,0.00227863,-0.04430139,-0.0 8986358,-0.03524830,-0.00266245,-0.00026572,0.00260203,0.11989171,0.00 458037,-0.00259802,-0.01772991,0.00212667,0.01601218,-0.00534195,0.003 73776,0.00214245,0.09921770,-0.09820454,-0.02201358,0.00181699,0.00125 419,0.00040775,-0.00096811,0.00757830,0.00297033,-0.00494265,0.0342709 2,-0.06956225,0.02844257,0.00265946,0.00087484,-0.00189802,0.02272816, 0.07768767,0.03123904,0.00253067,-0.00002564,-0.00260766,-0.10598049,- 0.01955824,0.00127787,0.00988250,-0.00035349,-0.00722186,0.00723129,-0 .00337935,-0.00324739,0.06232807,0.64515329,-0.02702224,-0.00048081,-0 .00097576,0.00073361,0.00019261,-0.00050369,0.00310078,0.00172808,-0.0 0222141,0.01104642,-0.02402782,0.01002981,0.00086165,0.00022811,-0.000 76541,0.00968496,0.02824304,0.01326151,0.00088175,0.00013197,-0.001232 09,-0.04051191,-0.00105868,-0.00931044,0.01180790,-0.00116933,-0.01075 843,0.00103769,-0.00092013,-0.00001500,0.12644367,-0.03235593,0.381689 12,-0.00944521,-0.00138350,-0.00007466,0.00019873,0.00002100,-0.000136 36,0.00082823,0.00029179,-0.00047311,0.00371409,-0.00707442,0.00276097 ,0.00021444,0.00006801,-0.00012506,0.00046846,0.00755583,0.00450587,0. 00009487,-0.00001125,-0.00014061,-0.01864873,-0.00117400,0.00835859,0. 00054066,-0.00003768,-0.00038175,-0.00035393,0.00021997,0.00061100,-0. 03018796,0.00493992,-0.03789232,0.04141016,0.00003621,-0.00042830,-0.0 0003977,-0.00009028,-0.00005091,0.00009694,0.00003648,-0.00001889,0.00 001691,0.00043239,0.00003392,0.00005565,-0.00009164,-0.00006639,-0.000 04529,-0.00059935,0.00013046,0.00015663,-0.00001485,0.00006770,-0.0000 4488,-0.00092555,0.00065177,0.00114698,0.00003026,-0.00002001,0.000148 47,0.00054558,0.00013159,-0.00050599,0.01709704,-0.07712201,0.07521773 ,-0.02473657,0.10373145,0.00381661,0.00056419,0.00025679,0.00002549,0. 00003949,-0.00004547,-0.00038176,-0.00012971,0.00018544,-0.00245441,0. 00315703,-0.00166251,0.00000494,0.00007976,0.00029166,-0.00017381,-0.0 0391573,-0.00177481,-0.00010118,-0.00008261,0.00026487,0.01309080,0.00 086415,-0.00623848,-0.00036736,0.00013748,-0.00012229,0.00036797,-0.00 050818,-0.00010385,-0.04169396,0.08295025,-0.17242421,0.04146124,-0.09 502665,0.20131199,-0.00957560,-0.00120925,-0.00022747,0.00017847,-0.00 001238,-0.00010663,0.00079014,0.00026363,-0.00047601,0.00390350,-0.007 83975,0.00305845,0.00025680,0.00005748,-0.00027905,0.00237413,0.008758 82,0.00370357,0.00027967,0.00006053,-0.00042155,-0.02616900,-0.0021383 1,-0.00082229,-0.00059778,-0.00045509,0.00032817,-0.00087136,0.0004834 3,-0.00003890,-0.05365435,-0.05869041,-0.06184502,0.00131561,-0.002546 28,-0.00872486,0.07088102,0.00002519,-0.00042731,-0.00006021,-0.000110 75,-0.00004293,0.00010140,-0.00002969,-0.00007857,-0.00000698,0.000478 82,0.00003666,0.00018361,-0.00007992,-0.00007767,-0.00008121,-0.000142 03,0.00014399,0.00000957,-0.00001256,0.00001819,-0.00002241,-0.0020024 7,0.00047824,-0.00032793,-0.00015218,0.00031953,0.00029423,0.00062461, 0.00019007,-0.00008008,-0.04424593,-0.09483203,-0.07423839,0.00238760, 0.00608025,0.00474991,0.05281997,0.12525478,0.00391976,0.00049665,-0.0 0024133,-0.00016756,-0.00004004,0.00017111,-0.00021871,-0.00001943,0.0 0030196,-0.00064362,0.00304230,-0.00089308,-0.00023153,-0.00013647,-0. 00004437,-0.00110770,-0.00281153,-0.00142642,-0.00014715,-0.00001242,0 .00014215,0.00430078,0.00021087,0.00114544,0.00073881,0.00008450,0.000 50830,0.00011587,0.00022205,0.00003589,-0.05974439,-0.07126425,-0.1305 3784,-0.01139526,-0.00828281,-0.01973423,0.06918139,0.09349479,0.14856 031,0.08642544,0.02318902,-0.00237367,-0.00256438,-0.00353897,0.001305 57,-0.01372252,-0.00550343,0.01372975,-0.05310870,0.05548099,-0.026870 12,-0.00194743,-0.00022102,0.00186212,-0.01997456,-0.05468029,-0.01951 985,-0.00124612,-0.00023592,0.00172487,0.05514742,0.01427902,0.0038819 0,-0.00642025,0.00159310,0.00378300,-0.00151000,0.00007235,0.00073643, -0.11449093,0.11375259,0.01048721,0.00861596,0.01026011,-0.00496090,0. 00953556,-0.01000764,-0.00412701,0.16443460,0.13357417,0.01423458,-0.0 0208076,-0.00706378,-0.00619499,0.00377282,-0.01328148,-0.00427754,0.0 1096138,-0.05688941,0.08568976,-0.03997699,-0.00303197,-0.00072276,0.0 0317993,-0.02111534,-0.09288847,-0.03366005,-0.00320603,0.00013170,0.0 0240104,0.11794285,0.00744422,-0.00067716,-0.01000988,0.00143648,0.006 06251,-0.00172928,0.00010271,0.00117343,-0.04537684,-0.37502073,0.0333 2964,0.01837265,-0.02977429,0.00723942,0.00961109,-0.03376076,-0.01495 717,-0.18726196,0.58054941,-0.04077813,-0.00950059,-0.00925608,0.00085 684,0.00122719,-0.00006812,0.01128328,0.00406923,-0.01090101,0.0170641 9,-0.02552752,0.01391115,0.00091771,0.00009199,-0.00126391,0.00474731, 0.02700902,0.01009186,0.00092334,-0.00001055,-0.00078641,-0.02733944,- 0.00645094,-0.00095899,0.00352826,-0.00091400,-0.00226349,0.00076704,- 0.00000439,-0.00050975,0.01901457,-0.02695768,-0.07597199,-0.00637594, 0.02681989,-0.00127521,-0.00361194,-0.02385315,0.00104594,0.11569402,0 .06156416,0.38069500,-0.02559346,-0.00468988,-0.00084465,-0.00053295,- 0.00067545,-0.00005321,-0.00068654,0.00019954,0.00038771,0.00436262,-0 .00764221,0.00367798,0.00027655,0.00000329,-0.00041448,0.00184299,0.00 836686,0.00293449,0.00023127,0.00002027,-0.00029093,-0.00929133,-0.001 11830,-0.00024547,0.00079487,-0.00003991,-0.00046336,0.00013226,0.0000 5845,-0.00007690,0.00668140,0.00084383,-0.00952152,0.00384966,0.000354 08,-0.00121159,-0.00248458,0.00003225,0.00143874,-0.08142365,0.0615167 6,-0.07919045,0.10024824,-0.00477470,-0.00020405,0.00012127,-0.0008152 0,-0.00015251,0.00006848,-0.00010169,0.00040914,-0.00020154,0.00122998 ,-0.00180097,0.00093783,0.00007887,0.00002250,-0.00008417,-0.00000085, 0.00207429,0.00057240,0.00015814,-0.00004961,0.00000746,-0.00231484,-0 .00072090,0.00000050,0.00025647,-0.00008126,-0.00011080,0.00015514,0.0 0000020,-0.00012287,0.02051134,-0.03058412,0.02245268,0.00132781,-0.00 289324,-0.00025556,-0.00055906,-0.00042317,0.00052264,0.04705184,-0.06 597137,0.05557096,-0.05852843,0.09458023,0.00425649,0.00089837,0.00114 145,0.00017445,-0.00018352,0.00003985,0.00073827,0.00010462,0.00050830 ,-0.00179594,0.00244466,-0.00146211,-0.00014713,-0.00002446,0.00014338 ,0.00014669,-0.00313658,-0.00087034,-0.00025956,0.00007277,-0.00004449 ,0.00394048,0.00051599,-0.00023823,-0.00022029,-0.00003299,0.00030403, -0.00017262,-0.00000201,0.00017093,-0.00796037,0.01372288,0.00071281,- 0.00199834,0.00007800,0.00047698,0.00152795,-0.00013323,0.00048700,-0. 07625036,0.05322713,-0.13152221,0.09109461,-0.07245505,0.14988684,-0.0 1795561,-0.00362009,0.00843504,-0.00013269,-0.00028420,0.00046407,0.00 050068,0.00017109,-0.00033053,0.00214849,-0.00697564,0.00447374,0.0000 8683,0.00001489,-0.00014752,0.00183830,0.00757070,0.00261112,0.0001899 4,-0.00000160,-0.00013216,-0.00917365,-0.00091723,-0.00009269,0.000854 64,-0.00006707,-0.00045160,0.00016313,0.00003508,-0.00010583,0.0131418 4,-0.00711723,0.00071128,-0.00261344,0.00021266,0.00130148,0.00383781, 0.00041495,-0.00191235,-0.02775672,0.00793948,-0.01749675,0.00159279,- 0.00367508,-0.01307434,0.03327937,-0.00383301,-0.00003815,0.00095788,- 0.00061222,-0.00007558,0.00064338,0.00010343,0.00001341,-0.00024041,0. 00111911,-0.00150937,0.00099076,0.00001894,0.00007669,0.00000930,0.000 02868,0.00187095,0.00061301,0.00015872,-0.00004271,0.00001494,-0.00229 455,-0.00067156,0.00002354,0.00018901,-0.00004588,-0.00013423,0.000146 36,-0.00001938,-0.00012763,0.00097958,-0.03464230,-0.02727259,-0.00076 672,-0.00045287,0.00013695,0.00139559,-0.00287907,-0.00054999,-0.00423 082,-0.08097948,-0.08313297,0.00129882,0.00579512,0.00490375,0.0062991 4,0.11360035,0.01292141,0.00242596,-0.00627644,0.00023280,0.00058349,- 0.00011657,-0.00031895,-0.00022606,-0.00011788,-0.00116811,0.00372492, -0.00181813,-0.00011889,0.00005609,0.00026398,-0.00156122,-0.00369601, -0.00162756,0.00002324,-0.00007229,0.00029107,0.00383149,0.00043187,0. 00026043,-0.00040253,0.00003075,0.00018477,0.00003436,-0.00003240,-0.0 0004415,-0.00294842,-0.00798767,-0.00097727,0.00129705,0.00020668,0.00 059299,-0.00124725,-0.00002978,0.00047904,-0.01910179,-0.09155731,-0.1 7096710,-0.00722231,-0.00702477,-0.01973432,0.01574790,0.10316612,0.19 960680||0.00014674,-0.00000634,0.00001321,-0.00000585,-0.00000481,0.00 000642,-0.00001723,-0.00000163,0.00001386,-0.00006141,0.00008775,-0.00 006712,-0.00000705,-0.00000269,0.00000609,-0.00002273,-0.00008366,-0.0 0004020,-0.00000926,0.00000033,0.00000725,0.00008102,0.00003428,0.0000 0829,-0.00000361,0.00000591,0.00000076,-0.00000930,-0.00000036,0.00000 390,-0.00006277,0.00008684,0.00002792,0.00000039,0.00000131,0.00000207 ,0.00002051,-0.00000176,-0.00000433,-0.00007149,-0.00012032,0.00003419 ,0.00001411,0.00000226,-0.00000501,0.00000793,0.00000289,-0.00000730|| |@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 16:18:42 2018.