Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5284. 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 06-Dec-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Tr ansition State\Exercise1\42cycloaddition_TS_opt_fre_sem_pm6.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; --------------------------------------------------------------- optimisation of sem optimised 42 cycloaddition TS using sem pm6 --------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.41992 1.42767 0.51517 H -0.03056 1.03484 1.44834 H -0.30511 2.49939 0.42156 C -1.25135 0.72234 -0.29338 H -1.82136 1.21779 -1.07956 C -1.2548 -0.71702 -0.2929 H -1.82768 -1.21029 -1.07839 C -0.42651 -1.42585 0.51572 H -0.03436 -1.03411 1.44846 H -0.31662 -2.49813 0.42259 C 1.49627 -0.6817 -0.25392 H 1.95475 -1.25891 0.53875 H 1.27675 -1.25183 -1.14811 C 1.49964 0.67526 -0.25241 H 1.28356 1.24879 -1.14527 H 1.96063 1.24826 0.54191 Add virtual bond connecting atoms C11 and C8 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H9 Dist= 4.38D+00. Add virtual bond connecting atoms H12 and H9 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H2 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3574 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.3159 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4394 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0902 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3573 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.085 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.2007 calculate D2E/DX2 analytically ! ! R13 R(9,11) 2.3163 calculate D2E/DX2 analytically ! ! R14 R(9,12) 2.1988 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0824 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.083 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.357 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.083 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0825 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2696 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.9639 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8828 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 102.474 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 98.5635 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.9097 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 121.3913 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 116.9658 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 116.967 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 121.3965 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 120.9053 calculate D2E/DX2 analytically ! ! A12 A(6,8,9) 122.9652 calculate D2E/DX2 analytically ! ! A13 A(6,8,10) 121.8888 calculate D2E/DX2 analytically ! ! A14 A(6,8,11) 98.5248 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 113.2741 calculate D2E/DX2 analytically ! ! A16 A(10,8,11) 102.4911 calculate D2E/DX2 analytically ! ! A17 A(8,9,12) 86.2373 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 86.1957 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 86.1951 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.8722 calculate D2E/DX2 analytically ! ! A21 A(9,11,13) 113.1289 calculate D2E/DX2 analytically ! ! A22 A(9,11,14) 98.799 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1903 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 122.0986 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 121.8619 calculate D2E/DX2 analytically ! ! A26 A(1,14,11) 109.8903 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 86.1262 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 86.2459 calculate D2E/DX2 analytically ! ! A29 A(2,14,11) 98.8844 calculate D2E/DX2 analytically ! ! A30 A(2,14,15) 113.0419 calculate D2E/DX2 analytically ! ! A31 A(2,14,16) 70.1423 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 121.8819 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 122.087 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.181 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.3371 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -25.7708 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 1.019 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 170.9111 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -109.524 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 60.3681 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,11) -177.4779 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,15) -54.8988 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,16) 59.6763 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,11) -52.0018 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) 70.5774 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) -174.8476 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) -170.3095 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) -0.0236 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) -0.036 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) 170.2498 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,9) 25.7394 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,10) -170.8904 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,11) -60.3517 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) -164.3551 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) -0.9849 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,11) 109.5539 calculate D2E/DX2 analytically ! ! D23 D(6,8,9,12) -118.1264 calculate D2E/DX2 analytically ! ! D24 D(10,8,9,12) 77.2119 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) 175.0058 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,13) -70.4117 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,14) 52.1697 calculate D2E/DX2 analytically ! ! D28 D(10,8,11,12) -59.5204 calculate D2E/DX2 analytically ! ! D29 D(10,8,11,13) 55.0622 calculate D2E/DX2 analytically ! ! D30 D(10,8,11,14) 177.6436 calculate D2E/DX2 analytically ! ! D31 D(8,9,11,12) -122.4752 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,1) -0.1009 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,2) 26.143 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) -98.1739 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) 98.2169 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,1) -26.3093 calculate D2E/DX2 analytically ! ! D37 D(9,11,14,2) -0.0653 calculate D2E/DX2 analytically ! ! D38 D(9,11,14,15) -124.3823 calculate D2E/DX2 analytically ! ! D39 D(9,11,14,16) 72.0085 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,1) -98.348 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,2) -72.1041 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 163.579 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.0302 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,1) 98.0376 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,2) 124.2815 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.0354 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -163.6446 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 -0.419920 1.427665 0.515171 2 1 0 -0.030559 1.034841 1.448342 3 1 0 -0.305105 2.499385 0.421560 4 6 0 -1.251351 0.722344 -0.293383 5 1 0 -1.821355 1.217788 -1.079560 6 6 0 -1.254803 -0.717021 -0.292896 7 1 0 -1.827681 -1.210288 -1.078391 8 6 0 -0.426507 -1.425854 0.515719 9 1 0 -0.034361 -1.034106 1.448455 10 1 0 -0.316620 -2.498128 0.422590 11 6 0 1.496271 -0.681696 -0.253916 12 1 0 1.954748 -1.258909 0.538751 13 1 0 1.276749 -1.251830 -1.148112 14 6 0 1.499642 0.675263 -0.252406 15 1 0 1.283561 1.248789 -1.145269 16 1 0 1.960629 1.248255 0.541906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084768 0.000000 3 H 1.081910 1.809571 0.000000 4 C 1.357393 2.149789 2.136446 0.000000 5 H 2.133362 3.103338 2.488949 1.090158 0.000000 6 C 2.439197 2.756756 3.428942 1.439369 2.164095 7 H 3.388219 3.828137 4.281327 2.164130 2.428085 8 C 2.853527 2.661124 3.928245 2.439215 3.388120 9 H 2.660825 2.068950 3.689631 2.756843 3.828216 10 H 3.928243 3.689969 4.997526 3.428962 4.281205 11 C 2.951726 2.859264 3.717593 3.085824 3.911057 12 H 3.585706 3.167032 4.386963 3.859648 4.797073 13 H 3.581185 3.698580 4.363227 3.319520 3.962570 14 C 2.200000 2.315892 2.653067 2.751701 3.465189 15 H 2.385562 2.915391 2.557890 2.725552 3.105766 16 H 2.387450 2.198181 2.591015 3.360224 4.115031 6 7 8 9 10 6 C 0.000000 7 H 1.090185 0.000000 8 C 1.357342 2.133294 0.000000 9 H 2.149959 3.103544 1.085008 0.000000 10 H 2.136457 2.488932 1.081906 1.809815 0.000000 11 C 2.751577 3.465231 2.200724 2.316267 2.653989 12 H 3.359538 4.113913 2.387211 2.198784 2.590033 13 H 2.725100 3.105491 2.387404 2.916946 2.561091 14 C 3.086594 3.912625 2.952077 2.857978 3.718177 15 H 3.321783 3.966278 3.582866 3.698098 4.365564 16 H 3.859820 4.798030 3.584685 3.164015 4.385828 11 12 13 14 15 11 C 0.000000 12 H 1.082450 0.000000 13 H 1.082972 1.818032 0.000000 14 C 1.356964 2.138708 2.136740 0.000000 15 H 2.136944 3.094344 2.500630 1.082972 0.000000 16 H 2.138614 2.507173 3.094233 1.082479 1.817961 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 -0.419918 1.427665 0.515171 2 1 0 -0.030558 1.034841 1.448342 3 1 0 -0.305102 2.499385 0.421560 4 6 0 -1.251350 0.722345 -0.293383 5 1 0 -1.821353 1.217790 -1.079560 6 6 0 -1.254804 -0.717020 -0.292896 7 1 0 -1.827682 -1.210286 -1.078391 8 6 0 -0.426509 -1.425854 0.515719 9 1 0 -0.034362 -1.034106 1.448455 10 1 0 -0.316623 -2.498128 0.422590 11 6 0 1.496270 -0.681698 -0.253916 12 1 0 1.954747 -1.258911 0.538751 13 1 0 1.276748 -1.251832 -1.148112 14 6 0 1.499643 0.675261 -0.252406 15 1 0 1.283563 1.248787 -1.145269 16 1 0 1.960631 1.248253 0.541906 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3404762 3.7752745 2.4046881 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.793530470148 2.697896690836 0.973531855119 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 -0.057745706301 1.955566027305 2.736969480270 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 -0.576559127935 4.723153720970 0.796632702093 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 -2.364708961895 1.365035055098 -0.554413768530 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 -3.441859290285 2.301289825029 -2.040072990504 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 -2.371235568513 -1.354970592314 -0.553493471904 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 -3.453819217377 -2.287108830420 -2.037863900655 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 -0.805984582890 -2.694472719172 0.974567425040 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 -0.064935148251 -1.954177177505 2.737183019323 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 -0.598330684852 -4.720777168383 0.798579120010 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 2.827540943087 -1.288222270494 -0.479831947244 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.693935599175 -2.378997803058 1.018091597332 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.412703186898 -2.365618890516 -2.169617496366 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 2.833914294561 1.276058605395 -0.476978460783 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.425581685798 2.359866166686 -2.164245004970 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 3.705054777923 2.358855513800 1.024053683282 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 143.6573680983 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) = 0.108655739501 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.54D-03 Max=3.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.45D-04 Max=4.50D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.69D-05 Max=6.15D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.29D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.42D-06 Max=2.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.83D-07 Max=3.66D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=7.57D-08 Max=8.60D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.56D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=9.73D-09 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 -- -1.05884 -0.95764 -0.93324 -0.80525 -0.75245 Alpha occ. eigenvalues -- -0.66022 -0.62070 -0.58882 -0.53651 -0.51499 Alpha occ. eigenvalues -- -0.50739 -0.46089 -0.45556 -0.43933 -0.42897 Alpha occ. eigenvalues -- -0.33494 -0.33319 Alpha virt. eigenvalues -- 0.01646 0.03778 0.09274 0.17702 0.19504 Alpha virt. eigenvalues -- 0.20996 0.21517 0.21692 0.21980 0.22190 Alpha virt. eigenvalues -- 0.22883 0.23614 0.23709 0.23879 0.24632 Alpha virt. eigenvalues -- 0.24633 0.24904 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05884 -0.95764 -0.93324 -0.80525 -0.75245 1 1 C 1S 0.35210 -0.10653 0.47078 0.36155 -0.03071 2 1PX -0.04055 0.10913 -0.05879 0.07045 0.15498 3 1PY -0.09977 0.04211 0.00298 0.08630 0.02537 4 1PZ -0.06134 0.04132 -0.06582 0.12261 0.06076 5 2 H 1S 0.16367 -0.00989 0.17170 0.23436 0.04840 6 3 H 1S 0.12137 -0.02369 0.22151 0.21510 0.01315 7 4 C 1S 0.41810 -0.29467 0.30023 -0.27920 -0.17441 8 1PX 0.08821 0.01068 0.08383 0.14842 0.01869 9 1PY -0.05869 0.05782 0.20727 0.20382 -0.11153 10 1PZ 0.06352 -0.01668 0.07022 0.18309 -0.00671 11 5 H 1S 0.13870 -0.11931 0.13657 -0.19367 -0.11222 12 6 C 1S 0.41803 -0.29514 -0.30006 -0.27876 0.17487 13 1PX 0.08847 0.01026 -0.08290 0.14752 -0.01963 14 1PY 0.05835 -0.05756 0.20765 -0.20471 -0.11105 15 1PZ 0.06343 -0.01675 -0.07026 0.18321 0.00639 16 7 H 1S 0.13867 -0.11952 -0.13651 -0.19340 0.11263 17 8 C 1S 0.35189 -0.10730 -0.47062 0.36180 0.03004 18 1PX -0.04012 0.10896 0.05871 0.06985 -0.15488 19 1PY 0.09995 -0.04259 0.00271 -0.08654 0.02616 20 1PZ -0.06138 0.04144 0.06586 0.12243 -0.06088 21 9 H 1S 0.16356 -0.01014 -0.17159 0.23429 -0.04880 22 10 H 1S 0.12126 -0.02407 -0.22144 0.21520 -0.01351 23 11 C 1S 0.27629 0.51239 -0.10423 -0.11781 -0.40877 24 1PX -0.04386 0.03632 0.02894 -0.04654 -0.02375 25 1PY 0.06545 0.15238 0.07608 -0.07832 0.28800 26 1PZ 0.01247 -0.00227 -0.00914 0.05731 -0.00108 27 12 H 1S 0.11412 0.20698 -0.07277 -0.00963 -0.29297 28 13 H 1S 0.11926 0.19367 -0.07573 -0.05160 -0.27518 29 14 C 1S 0.27637 0.51257 0.10325 -0.11713 0.40890 30 1PX -0.04423 0.03551 -0.02873 -0.04620 0.02527 31 1PY -0.06519 -0.15241 0.07657 0.07892 0.28785 32 1PZ 0.01231 -0.00258 0.00919 0.05741 0.00162 33 15 H 1S 0.11932 0.19379 0.07548 -0.05106 0.27532 34 16 H 1S 0.11417 0.20711 0.07231 -0.00920 0.29294 6 7 8 9 10 O O O O O Eigenvalues -- -0.66022 -0.62070 -0.58882 -0.53651 -0.51499 1 1 C 1S -0.24293 0.06146 -0.00802 -0.00416 0.03432 2 1PX -0.15756 -0.02531 0.08311 0.25643 0.01371 3 1PY -0.12064 0.35131 0.10161 0.04798 0.05986 4 1PZ -0.25218 -0.15419 0.14847 0.28950 0.16330 5 2 H 1S -0.24342 -0.15227 0.10050 0.23170 0.10892 6 3 H 1S -0.19259 0.26349 0.06238 0.04108 0.04653 7 4 C 1S 0.27852 -0.00395 0.02425 -0.01663 -0.01491 8 1PX -0.06982 -0.12395 -0.19512 -0.16209 -0.14109 9 1PY 0.15748 0.30463 -0.03783 -0.28227 0.01088 10 1PZ -0.12084 -0.22993 -0.14297 -0.18562 -0.05912 11 5 H 1S 0.25542 0.23904 0.14014 0.06053 0.08343 12 6 C 1S -0.27846 -0.00394 0.02428 -0.01670 -0.01506 13 1PX 0.07067 -0.12547 -0.19500 -0.16062 -0.14185 14 1PY 0.15719 -0.30419 0.03864 0.28296 -0.01033 15 1PZ 0.12061 -0.22966 -0.14317 -0.18554 -0.05999 16 7 H 1S -0.25536 0.23903 0.14029 0.06031 0.08414 17 8 C 1S 0.24300 0.06149 -0.00825 -0.00394 0.03408 18 1PX 0.15722 -0.02709 0.08289 0.25627 0.01386 19 1PY -0.12131 -0.35119 -0.10207 -0.04899 -0.06166 20 1PZ 0.25210 -0.15392 0.14808 0.28949 0.16300 21 9 H 1S 0.24339 -0.15224 0.10019 0.23184 0.10828 22 10 H 1S 0.19269 0.26342 0.06243 0.04116 0.04779 23 11 C 1S -0.14542 0.01532 -0.00409 -0.02405 0.01194 24 1PX -0.02346 0.00330 0.19006 -0.12471 -0.08836 25 1PY 0.09909 -0.07472 -0.04513 -0.20962 0.56096 26 1PZ 0.04271 -0.13509 0.43498 -0.21039 -0.04440 27 12 H 1S -0.07807 -0.02789 0.28167 -0.06057 -0.26134 28 13 H 1S -0.12331 0.11297 -0.24447 0.20109 -0.17474 29 14 C 1S 0.14543 0.01524 -0.00419 -0.02414 0.01200 30 1PX 0.02416 0.00363 0.19014 -0.12364 -0.09111 31 1PY 0.09883 0.07496 0.04313 0.21068 -0.56041 32 1PZ -0.04216 -0.13511 0.43517 -0.20993 -0.04533 33 15 H 1S 0.12305 0.11309 -0.24449 0.20101 -0.17507 34 16 H 1S 0.07820 -0.02811 0.28165 -0.06066 -0.26105 11 12 13 14 15 O O O O O Eigenvalues -- -0.50739 -0.46089 -0.45556 -0.43933 -0.42897 1 1 C 1S -0.05106 0.04334 0.00067 0.00686 0.00172 2 1PX 0.08184 -0.12514 0.30486 -0.04590 -0.10993 3 1PY 0.48546 0.05912 0.01937 0.32468 0.07240 4 1PZ -0.08442 -0.30964 -0.24074 -0.05763 -0.20288 5 2 H 1S -0.16632 -0.22935 -0.07372 -0.17249 -0.16872 6 3 H 1S 0.34115 0.08228 0.05814 0.27187 0.06433 7 4 C 1S -0.05633 -0.07476 -0.02269 0.05037 -0.02050 8 1PX -0.15807 0.24302 0.32319 -0.00896 0.11377 9 1PY 0.01115 -0.02039 -0.12810 -0.41651 0.00828 10 1PZ -0.22418 0.21383 -0.28086 0.16904 0.12751 11 5 H 1S 0.15203 -0.27893 -0.03566 -0.22858 -0.14200 12 6 C 1S 0.05627 0.07493 -0.02251 0.05018 0.02063 13 1PX 0.15782 -0.24390 0.32320 -0.00595 -0.11383 14 1PY 0.01052 -0.01852 0.12627 0.41666 0.00992 15 1PZ 0.22373 -0.21283 -0.28156 0.16955 -0.12694 16 7 H 1S -0.15170 0.27851 -0.03510 -0.22960 0.14133 17 8 C 1S 0.05120 -0.04332 0.00041 0.00697 -0.00168 18 1PX -0.07930 0.12519 0.30480 -0.04797 0.11013 19 1PY 0.48571 0.05815 -0.02111 -0.32473 0.07082 20 1PZ 0.08475 0.30987 -0.24047 -0.05878 0.20256 21 9 H 1S 0.16676 0.22921 -0.07344 -0.17354 0.16814 22 10 H 1S -0.34098 -0.08184 0.05815 0.27216 -0.06335 23 11 C 1S 0.01512 -0.00445 -0.01990 0.00596 -0.00382 24 1PX -0.00443 0.09593 -0.30294 0.14711 -0.16931 25 1PY -0.00048 0.00455 0.05689 0.06564 0.00406 26 1PZ 0.03459 0.24399 0.18648 -0.03243 -0.39431 27 12 H 1S 0.02326 0.18087 -0.02436 0.00196 -0.30054 28 13 H 1S -0.02110 -0.18392 -0.08808 -0.02668 0.29141 29 14 C 1S -0.01513 0.00447 -0.01990 0.00593 0.00380 30 1PX 0.00410 -0.09490 -0.30353 0.14656 0.16929 31 1PY -0.00269 0.00549 -0.05581 -0.06631 0.00253 32 1PZ -0.03431 -0.24437 0.18582 -0.03320 0.39448 33 15 H 1S 0.02017 0.18396 -0.08779 -0.02616 -0.29132 34 16 H 1S -0.02415 -0.18084 -0.02471 0.00145 0.30074 16 17 18 19 20 O O V V V Eigenvalues -- -0.33494 -0.33319 0.01646 0.03778 0.09274 1 1 C 1S 0.04978 0.04482 0.05590 0.01364 -0.03518 2 1PX 0.08858 0.46492 0.47208 -0.07784 -0.34317 3 1PY -0.05889 -0.13976 -0.12104 0.00724 0.08304 4 1PZ 0.00919 -0.28331 -0.30005 0.05823 0.19295 5 2 H 1S 0.08810 0.01619 -0.01364 0.05807 0.01312 6 3 H 1S -0.01736 -0.03255 -0.00603 0.00015 -0.01823 7 4 C 1S -0.00580 -0.00049 0.00573 -0.01574 -0.05106 8 1PX 0.29406 0.27070 -0.28540 0.30614 0.33010 9 1PY -0.00766 -0.03522 0.04829 -0.00322 -0.00081 10 1PZ -0.24281 -0.27444 0.24021 -0.24262 -0.29594 11 5 H 1S 0.01339 0.04260 0.02511 0.00792 0.00444 12 6 C 1S -0.00574 0.00028 0.00567 0.01571 0.05105 13 1PX 0.30357 -0.25986 -0.28477 -0.30683 -0.32986 14 1PY 0.00728 -0.03339 -0.04673 -0.00170 0.00100 15 1PZ -0.25287 0.26552 0.23984 0.24344 0.29608 16 7 H 1S 0.01505 -0.04205 0.02508 -0.00775 -0.00437 17 8 C 1S 0.05130 -0.04288 0.05585 -0.01351 0.03500 18 1PX 0.10601 -0.46193 0.47235 0.07924 0.34326 19 1PY 0.06351 -0.13527 0.11865 0.00717 0.08121 20 1PZ -0.00129 0.28386 -0.30038 -0.05910 -0.19309 21 9 H 1S 0.08863 -0.01304 -0.01344 -0.05805 -0.01312 22 10 H 1S -0.01861 0.03196 -0.00599 -0.00010 0.01827 23 11 C 1S -0.06346 0.03783 -0.02805 0.04759 -0.04220 24 1PX 0.51977 0.15495 0.14112 -0.53127 0.33855 25 1PY 0.08305 -0.03027 0.02724 -0.04866 0.03587 26 1PZ -0.19883 -0.08941 -0.06023 0.21089 -0.13988 27 12 H 1S -0.01753 0.03214 -0.03885 -0.03512 -0.00335 28 13 H 1S -0.02948 0.06470 -0.03259 -0.02618 -0.00183 29 14 C 1S -0.06202 -0.04018 -0.02796 -0.04768 0.04224 30 1PX 0.52483 -0.13581 0.13942 0.53143 -0.33864 31 1PY -0.08405 -0.03281 -0.02771 -0.05090 0.03729 32 1PZ -0.20171 0.08214 -0.05940 -0.21091 0.13974 33 15 H 1S -0.02730 -0.06594 -0.03285 0.02621 0.00182 34 16 H 1S -0.01614 -0.03262 -0.03885 0.03493 0.00349 21 22 23 24 25 V V V V V Eigenvalues -- 0.17702 0.19504 0.20996 0.21517 0.21692 1 1 C 1S -0.01443 -0.10295 -0.02870 0.04794 0.13839 2 1PX 0.09071 0.20198 0.01309 0.01283 -0.12204 3 1PY 0.19026 0.03388 0.05265 -0.00140 -0.42742 4 1PZ -0.00217 0.30658 -0.01239 0.03870 0.01318 5 2 H 1S 0.08521 -0.25104 0.04096 -0.06897 -0.23181 6 3 H 1S -0.24206 0.06722 -0.03235 -0.02973 0.31691 7 4 C 1S -0.20732 0.02281 0.03528 -0.02312 -0.24550 8 1PX 0.02323 0.27148 0.01024 0.02556 -0.10905 9 1PY 0.58157 0.03083 0.02388 -0.01419 -0.14681 10 1PZ 0.02626 0.29593 0.01171 0.01427 -0.11123 11 5 H 1S -0.08377 0.35021 -0.02127 0.05064 0.11322 12 6 C 1S 0.20740 0.02244 0.03520 0.02448 -0.24407 13 1PX -0.02030 0.27159 0.01027 -0.02516 -0.10701 14 1PY 0.58160 -0.03220 -0.02401 -0.01492 0.14683 15 1PZ -0.02653 0.29582 0.01173 -0.01375 -0.11005 16 7 H 1S 0.08386 0.35046 -0.02115 -0.05141 0.11343 17 8 C 1S 0.01442 -0.10274 -0.02866 -0.04867 0.13756 18 1PX -0.08967 0.20199 0.01284 -0.01228 -0.11859 19 1PY 0.19060 -0.03466 -0.05261 -0.00363 0.42767 20 1PZ 0.00230 0.30658 -0.01216 -0.03884 0.01493 21 9 H 1S -0.08536 -0.25130 0.04076 0.07024 -0.23330 22 10 H 1S 0.24200 0.06702 -0.03236 0.02804 0.31734 23 11 C 1S 0.00525 0.00795 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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 0.86295 17 8 C 1S 0.00000 1.12344 18 1PX 0.00000 0.00000 0.99579 19 1PY 0.00000 0.00000 0.00000 1.09439 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06832 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 0.84729 22 10 H 1S 0.00000 0.86200 23 11 C 1S 0.00000 0.00000 1.11796 24 1PX 0.00000 0.00000 0.00000 1.02465 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02764 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 1.11723 27 12 H 1S 0.00000 0.86155 28 13 H 1S 0.00000 0.00000 0.85454 29 14 C 1S 0.00000 0.00000 0.00000 1.11795 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02467 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 1.02763 32 1PZ 0.00000 1.11728 33 15 H 1S 0.00000 0.00000 0.85451 34 16 H 1S 0.00000 0.00000 0.00000 0.86158 Gross orbital populations: 1 1 1 C 1S 1.12340 2 1PX 0.99560 3 1PY 1.09444 4 1PZ 1.06841 5 2 H 1S 0.84733 6 3 H 1S 0.86202 7 4 C 1S 1.10219 8 1PX 1.00613 9 1PY 0.98870 10 1PZ 1.04528 11 5 H 1S 0.86293 12 6 C 1S 1.10218 13 1PX 1.00632 14 1PY 0.98851 15 1PZ 1.04519 16 7 H 1S 0.86295 17 8 C 1S 1.12344 18 1PX 0.99579 19 1PY 1.09439 20 1PZ 1.06832 21 9 H 1S 0.84729 22 10 H 1S 0.86200 23 11 C 1S 1.11796 24 1PX 1.02465 25 1PY 1.02764 26 1PZ 1.11723 27 12 H 1S 0.86155 28 13 H 1S 0.85454 29 14 C 1S 1.11795 30 1PX 1.02467 31 1PY 1.02763 32 1PZ 1.11728 33 15 H 1S 0.85451 34 16 H 1S 0.86158 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.281845 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847333 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862018 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142300 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862935 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142201 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 0.862946 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.281934 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847293 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862004 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.287478 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861551 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 0.854539 0.000000 0.000000 0.000000 14 C 0.000000 4.287533 0.000000 0.000000 15 H 0.000000 0.000000 0.854508 0.000000 16 H 0.000000 0.000000 0.000000 0.861583 Mulliken charges: 1 1 C -0.281845 2 H 0.152667 3 H 0.137982 4 C -0.142300 5 H 0.137065 6 C -0.142201 7 H 0.137054 8 C -0.281934 9 H 0.152707 10 H 0.137996 11 C -0.287478 12 H 0.138449 13 H 0.145461 14 C -0.287533 15 H 0.145492 16 H 0.138417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008805 4 C -0.005235 6 C -0.005147 8 C 0.008769 11 C -0.003568 14 C -0.003624 APT charges: 1 1 C -0.281845 2 H 0.152667 3 H 0.137982 4 C -0.142300 5 H 0.137065 6 C -0.142201 7 H 0.137054 8 C -0.281934 9 H 0.152707 10 H 0.137996 11 C -0.287478 12 H 0.138449 13 H 0.145461 14 C -0.287533 15 H 0.145492 16 H 0.138417 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008805 4 C -0.005235 6 C -0.005147 8 C 0.008769 11 C -0.003568 14 C -0.003624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3240 Y= -0.0004 Z= 0.1332 Tot= 0.3503 N-N= 1.436573680983D+02 E-N=-2.452945764569D+02 KE=-2.102503950384D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058842 -1.073958 2 O -0.957637 -0.974475 3 O -0.933236 -0.943654 4 O -0.805253 -0.816573 5 O -0.752452 -0.778530 6 O -0.660216 -0.681541 7 O -0.620696 -0.612370 8 O -0.588817 -0.586276 9 O -0.536510 -0.502113 10 O -0.514986 -0.490680 11 O -0.507386 -0.505160 12 O -0.460894 -0.479776 13 O -0.455556 -0.447670 14 O -0.439325 -0.447065 15 O -0.428967 -0.459574 16 O -0.334938 -0.355348 17 O -0.333193 -0.357756 18 V 0.016459 -0.262446 19 V 0.037775 -0.252361 20 V 0.092736 -0.219703 21 V 0.177019 -0.175504 22 V 0.195045 -0.200707 23 V 0.209959 -0.237593 24 V 0.215167 -0.160399 25 V 0.216922 -0.197630 26 V 0.219804 -0.165922 27 V 0.221901 -0.242215 28 V 0.228829 -0.244887 29 V 0.236144 -0.196182 30 V 0.237092 -0.235576 31 V 0.238791 -0.203459 32 V 0.246323 -0.200726 33 V 0.246329 -0.226858 34 V 0.249038 -0.209138 Total kinetic energy from orbitals=-2.102503950384D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.093 0.042 56.998 12.441 -0.020 25.939 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 -0.017656639 0.006902454 0.006944855 2 1 0.000048259 -0.000051392 0.000092837 3 1 -0.000004621 0.000021919 -0.000004858 4 6 0.000029242 0.000035990 0.000018621 5 1 -0.000005575 -0.000005591 0.000004852 6 6 -0.000004136 -0.000039651 -0.000004049 7 1 0.000004410 0.000014510 0.000002841 8 6 -0.017560128 -0.006772529 0.007034645 9 1 -0.000002866 -0.000003199 -0.000009081 10 1 -0.000010070 -0.000010728 0.000003799 11 6 0.017564682 0.006888191 -0.007037898 12 1 -0.000009241 -0.000027560 -0.000002182 13 1 0.000017319 -0.000025309 -0.000002790 14 6 0.017555902 -0.006950915 -0.007008043 15 1 0.000029974 -0.000002453 -0.000025930 16 1 0.000003489 0.000026265 -0.000007619 ------------------------------------------------------------------- Cartesian Forces: Max 0.017656639 RMS 0.005813958 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016455242 RMS 0.002508021 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 --- -0.01843 0.00169 0.00616 0.00858 0.01026 Eigenvalues --- 0.01186 0.01319 0.01502 0.01623 0.01875 Eigenvalues --- 0.02111 0.02330 0.02541 0.02659 0.03109 Eigenvalues --- 0.03415 0.04036 0.04276 0.04508 0.05449 Eigenvalues --- 0.05861 0.06011 0.06630 0.08083 0.09174 Eigenvalues --- 0.10756 0.10971 0.12154 0.21805 0.22669 Eigenvalues --- 0.25028 0.26081 0.26441 0.27078 0.27235 Eigenvalues --- 0.27333 0.27687 0.27912 0.40332 0.60245 Eigenvalues --- 0.61684 0.69346 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D17 D1 1 0.52786 0.49331 0.24595 -0.21670 0.19447 D42 D47 D20 A17 D23 1 0.18071 -0.17558 -0.16937 0.15781 0.13566 RFO step: Lambda0=1.332709386D-02 Lambda=-3.69650724D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.02577722 RMS(Int)= 0.00145881 Iteration 2 RMS(Cart)= 0.00113179 RMS(Int)= 0.00086191 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00086191 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04991 -0.00069 0.00000 0.00021 0.00069 2.05061 R2 2.04451 0.00002 0.00000 0.00130 0.00130 2.04581 R3 2.56510 0.00040 0.00000 0.02415 0.02429 2.58939 R4 4.15740 0.01646 0.00000 -0.15295 -0.15285 4.00454 R5 4.37640 0.00343 0.00000 -0.00231 -0.00259 4.37381 R6 2.06010 0.00000 0.00000 -0.00107 -0.00107 2.05902 R7 2.72001 0.00110 0.00000 -0.03300 -0.03279 2.68722 R8 2.06015 -0.00001 0.00000 -0.00108 -0.00108 2.05907 R9 2.56500 0.00068 0.00000 0.02441 0.02449 2.58950 R10 2.05037 -0.00005 0.00000 -0.00006 0.00055 2.05092 R11 2.04451 0.00001 0.00000 0.00126 0.00126 2.04577 R12 4.15876 0.01476 0.00000 -0.15606 -0.15639 4.00238 R13 4.37711 0.00365 0.00000 -0.01012 -0.01021 4.36690 R14 4.15510 0.00188 0.00000 0.07375 0.07363 4.22874 R15 2.04553 -0.00118 0.00000 0.00011 0.00023 2.04576 R16 2.04652 0.00001 0.00000 0.00118 0.00118 2.04771 R17 2.56429 -0.00112 0.00000 0.02820 0.02799 2.59228 R18 2.04652 0.00001 0.00000 0.00105 0.00105 2.04757 R19 2.04559 0.00001 0.00000 0.00073 0.00073 2.04632 A1 1.97693 -0.00022 0.00000 -0.00151 -0.00340 1.97353 A2 2.14613 0.00089 0.00000 -0.00956 -0.01163 2.13450 A3 2.12726 -0.00004 0.00000 -0.01238 -0.01278 2.11447 A4 1.78851 -0.00036 0.00000 -0.01393 -0.01404 1.77447 A5 1.72026 0.00325 0.00000 0.03120 0.03147 1.75172 A6 2.11027 0.00001 0.00000 -0.00774 -0.00761 2.10266 A7 2.11868 -0.00004 0.00000 -0.01301 -0.01351 2.10517 A8 2.04144 0.00011 0.00000 0.01720 0.01734 2.05878 A9 2.04146 -0.00003 0.00000 0.01712 0.01727 2.05873 A10 2.11877 0.00022 0.00000 -0.01288 -0.01344 2.10533 A11 2.11020 -0.00010 0.00000 -0.00776 -0.00760 2.10260 A12 2.14615 0.00042 0.00000 -0.01057 -0.01361 2.13254 A13 2.12736 -0.00023 0.00000 -0.01369 -0.01416 2.11320 A14 1.71958 0.00312 0.00000 0.03291 0.03323 1.75281 A15 1.97701 0.00019 0.00000 0.00027 -0.00086 1.97614 A16 1.78881 -0.00001 0.00000 -0.01085 -0.01107 1.77774 A17 1.50513 0.00489 0.00000 -0.06291 -0.06257 1.44256 A18 1.50440 -0.00097 0.00000 0.04586 0.04600 1.55040 A19 1.50439 0.00072 0.00000 0.06082 0.06177 1.56616 A20 1.91763 -0.00048 0.00000 0.00280 0.00263 1.92026 A21 1.97447 -0.00013 0.00000 0.06561 0.06551 2.03999 A22 1.72437 0.00041 0.00000 -0.00002 0.00074 1.72511 A23 1.99300 -0.00029 0.00000 0.00031 -0.00337 1.98963 A24 2.13102 0.00119 0.00000 -0.01217 -0.01310 2.11793 A25 2.12689 -0.00071 0.00000 -0.01704 -0.01913 2.10776 A26 1.91795 -0.00143 0.00000 0.00040 0.00003 1.91797 A27 1.50319 0.00101 0.00000 0.06505 0.06612 1.56931 A28 1.50528 0.00025 0.00000 0.04811 0.04866 1.55393 A29 1.72586 -0.00011 0.00000 -0.00395 -0.00285 1.72300 A30 1.97295 -0.00010 0.00000 0.06958 0.06938 2.04234 A31 1.22421 0.00035 0.00000 0.04506 0.04493 1.26914 A32 2.12724 -0.00067 0.00000 -0.01723 -0.01939 2.10785 A33 2.13082 0.00077 0.00000 -0.01309 -0.01456 2.11626 A34 1.99284 -0.00002 0.00000 0.00039 -0.00320 1.98963 D1 2.86822 0.00262 0.00000 -0.09801 -0.09796 2.77026 D2 -0.44979 0.00315 0.00000 -0.12053 -0.12014 -0.56993 D3 0.01779 -0.00010 0.00000 0.00381 0.00362 0.02140 D4 2.98296 0.00043 0.00000 -0.01871 -0.01856 2.96440 D5 -1.91155 -0.00198 0.00000 0.00350 0.00370 -1.90786 D6 1.05362 -0.00144 0.00000 -0.01901 -0.01848 1.03514 D7 -3.09757 0.00052 0.00000 0.00718 0.00764 -3.08993 D8 -0.95816 -0.00003 0.00000 0.01385 0.01367 -0.94450 D9 1.04155 -0.00018 0.00000 0.00251 0.00368 1.04523 D10 -0.90760 0.00159 0.00000 0.00086 0.00077 -0.90684 D11 1.23181 0.00104 0.00000 0.00753 0.00679 1.23860 D12 -3.05167 0.00089 0.00000 -0.00381 -0.00320 -3.05486 D13 -2.97246 -0.00050 0.00000 0.02218 0.02223 -2.95024 D14 -0.00041 0.00007 0.00000 -0.00167 -0.00166 -0.00207 D15 -0.00063 0.00000 0.00000 -0.00177 -0.00173 -0.00236 D16 2.97142 0.00057 0.00000 -0.02561 -0.02562 2.94580 D17 0.44924 -0.00258 0.00000 0.12151 0.12111 0.57035 D18 -2.98260 -0.00093 0.00000 0.01724 0.01730 -2.96530 D19 -1.05334 0.00122 0.00000 0.02210 0.02160 -1.03174 D20 -2.86854 -0.00197 0.00000 0.09909 0.09899 -2.76954 D21 -0.01719 -0.00032 0.00000 -0.00518 -0.00482 -0.02201 D22 1.91208 0.00182 0.00000 -0.00031 -0.00052 1.91156 D23 -2.06170 0.00013 0.00000 -0.07967 -0.07932 -2.14101 D24 1.34760 -0.00133 0.00000 0.01846 0.01892 1.36652 D25 3.05443 -0.00055 0.00000 -0.00229 -0.00219 3.05224 D26 -1.22892 -0.00082 0.00000 -0.01303 -0.01220 -1.24112 D27 0.91053 -0.00138 0.00000 -0.00740 -0.00714 0.90339 D28 -1.03883 0.00037 0.00000 -0.00831 -0.00878 -1.04760 D29 0.96102 0.00010 0.00000 -0.01905 -0.01879 0.94223 D30 3.10047 -0.00045 0.00000 -0.01343 -0.01373 3.08674 D31 -2.13759 -0.00016 0.00000 -0.01267 -0.01430 -2.15190 D32 -0.00176 -0.00021 0.00000 0.00343 0.00340 0.00164 D33 0.45628 -0.00084 0.00000 0.00731 0.00677 0.46305 D34 -1.71346 -0.00021 0.00000 -0.07112 -0.07096 -1.78442 D35 1.71421 -0.00052 0.00000 0.05862 0.05817 1.77238 D36 -0.45918 0.00031 0.00000 -0.00228 -0.00170 -0.46089 D37 -0.00114 -0.00032 0.00000 0.00160 0.00167 0.00053 D38 -2.17088 0.00032 0.00000 -0.07684 -0.07607 -2.24695 D39 1.25679 0.00000 0.00000 0.05291 0.05307 1.30985 D40 -1.71650 0.00081 0.00000 -0.05096 -0.05053 -1.76702 D41 -1.25845 0.00018 0.00000 -0.04708 -0.04716 -1.30561 D42 2.85499 0.00081 0.00000 -0.12552 -0.12489 2.73010 D43 -0.00053 0.00050 0.00000 0.00423 0.00424 0.00371 D44 1.71108 0.00006 0.00000 0.07435 0.07416 1.78524 D45 2.16912 -0.00058 0.00000 0.07823 0.07753 2.24665 D46 -0.00062 0.00006 0.00000 -0.00021 -0.00020 -0.00082 D47 -2.85614 -0.00026 0.00000 0.12954 0.12893 -2.72721 Item Value Threshold Converged? Maximum Force 0.016455 0.000450 NO RMS Force 0.002508 0.000300 NO Maximum Displacement 0.077503 0.001800 NO RMS Displacement 0.025941 0.001200 NO Predicted change in Energy= 5.305188D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389538 1.409311 0.502802 2 1 0 -0.063746 1.039160 1.469428 3 1 0 -0.264092 2.479079 0.393843 4 6 0 -1.263258 0.713605 -0.291035 5 1 0 -1.835689 1.225884 -1.063755 6 6 0 -1.266712 -0.708407 -0.291112 7 1 0 -1.843475 -1.217773 -1.062569 8 6 0 -0.394786 -1.408660 0.500796 9 1 0 -0.066592 -1.038734 1.466879 10 1 0 -0.276437 -2.479117 0.390903 11 6 0 1.455563 -0.688326 -0.236165 12 1 0 1.958563 -1.252135 0.539120 13 1 0 1.300149 -1.242926 -1.154017 14 6 0 1.458763 0.683443 -0.237157 15 1 0 1.306709 1.237473 -1.155829 16 1 0 1.967916 1.244622 0.536430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085135 0.000000 3 H 1.082596 1.808422 0.000000 4 C 1.370245 2.155004 2.141096 0.000000 5 H 2.139883 3.097041 2.482943 1.089589 0.000000 6 C 2.425791 2.756922 3.410935 1.422016 2.159211 7 H 3.386132 3.830429 4.275781 2.159198 2.443670 8 C 2.817976 2.653235 3.891405 2.425953 3.385977 9 H 2.650785 2.077897 3.683127 2.755533 3.829139 10 H 3.891682 3.686018 4.958213 3.410620 4.274849 11 C 2.889732 2.863835 3.658768 3.059478 3.896337 12 H 3.549393 3.194564 4.345488 3.864378 4.806884 13 H 3.554498 3.735049 4.323893 3.338234 3.992074 14 C 2.119114 2.314520 2.567237 2.722722 3.439611 15 H 2.378622 2.968072 2.531894 2.761710 3.143768 16 H 2.363439 2.245073 2.554619 3.377450 4.126543 6 7 8 9 10 6 C 0.000000 7 H 1.089612 0.000000 8 C 1.370302 2.139918 0.000000 9 H 2.154051 3.096365 1.085298 0.000000 10 H 2.140375 2.481769 1.082572 1.810100 0.000000 11 C 2.722903 3.441934 2.117966 2.310865 2.569041 12 H 3.374510 4.125782 2.358859 2.237750 2.553954 13 H 2.760270 3.145055 2.374590 2.962899 2.529935 14 C 3.060780 3.898808 2.890867 2.862925 3.661581 15 H 3.340162 3.995071 3.555490 3.734390 4.325711 16 H 3.868070 4.811122 3.552961 3.196666 4.350234 11 12 13 14 15 11 C 0.000000 12 H 1.082569 0.000000 13 H 1.083599 1.816674 0.000000 14 C 1.371773 2.144497 2.139320 0.000000 15 H 2.139308 3.081544 2.480408 1.083525 0.000000 16 H 2.143757 2.496776 3.080814 1.082864 1.816861 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 -0.375617 1.410431 0.505472 2 1 0 -0.040597 1.039577 1.468668 3 1 0 -0.248403 2.479830 0.394947 4 6 0 -1.259621 0.716969 -0.278887 5 1 0 -1.838817 1.230666 -1.045602 6 6 0 -1.266974 -0.705028 -0.278608 7 1 0 -1.853290 -1.212961 -1.043782 8 6 0 -0.388613 -1.407515 0.504157 9 1 0 -0.049167 -1.038302 1.466618 10 1 0 -0.274373 -2.478315 0.393255 11 6 0 1.455775 -0.692406 -0.252569 12 1 0 1.965430 -1.257441 0.517458 13 1 0 1.289105 -1.246758 -1.168595 14 6 0 1.462727 0.679349 -0.253905 15 1 0 1.302447 1.233614 -1.171035 16 1 0 1.981601 1.239280 0.514107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4144589 3.8646836 2.4526608 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 144.1420999735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\Exercise1\42cycloaddition_TS_opt_fre_sem_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000002 -0.005429 0.001279 Ang= -0.64 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) = 0.113028783386 A.U. after 15 cycles NFock= 14 Conv=0.30D-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 -0.001919722 0.005226259 0.004470173 2 1 -0.000255618 -0.000328079 0.000530932 3 1 -0.000248686 0.000208468 0.000098571 4 6 -0.002030565 -0.006105570 -0.003122591 5 1 -0.000386392 -0.000104780 0.000190195 6 6 -0.002068708 0.006132450 -0.003261954 7 1 -0.000344491 0.000114554 0.000158568 8 6 -0.002352458 -0.004982418 0.004626978 9 1 -0.000268033 0.000105399 0.000588337 10 1 -0.000088173 -0.000180361 0.000190905 11 6 0.005163791 -0.003553553 -0.002621387 12 1 0.000285691 -0.000098460 0.000355503 13 1 -0.000375806 -0.000349101 -0.000110025 14 6 0.005428658 0.003377048 -0.002371698 15 1 -0.000504193 0.000376960 -0.000046883 16 1 -0.000035294 0.000161182 0.000324376 ------------------------------------------------------------------- Cartesian Forces: Max 0.006132450 RMS 0.002506427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005583805 RMS 0.001176781 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 --- -0.04074 0.00169 0.00626 0.00858 0.01028 Eigenvalues --- 0.01209 0.01325 0.01505 0.01624 0.01875 Eigenvalues --- 0.02109 0.02323 0.02620 0.02684 0.03106 Eigenvalues --- 0.03414 0.04042 0.04286 0.04638 0.05444 Eigenvalues --- 0.05855 0.06098 0.06619 0.08062 0.09216 Eigenvalues --- 0.10751 0.10966 0.12150 0.21778 0.22649 Eigenvalues --- 0.25014 0.26080 0.26439 0.27074 0.27232 Eigenvalues --- 0.27328 0.27686 0.27911 0.40088 0.60236 Eigenvalues --- 0.61673 0.68941 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D17 D1 1 0.54232 0.50550 0.23555 -0.20425 0.19900 D20 D42 A17 D47 R13 1 -0.17094 0.16610 0.16505 -0.16118 0.12565 RFO step: Lambda0=4.652817401D-04 Lambda=-4.99697542D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00979016 RMS(Int)= 0.00019051 Iteration 2 RMS(Cart)= 0.00013596 RMS(Int)= 0.00010249 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05061 0.00003 0.00000 0.00106 0.00121 2.05182 R2 2.04581 0.00017 0.00000 -0.00066 -0.00066 2.04515 R3 2.58939 0.00498 0.00000 0.01889 0.01890 2.60828 R4 4.00454 0.00422 0.00000 -0.03580 -0.03580 3.96875 R5 4.37381 0.00146 0.00000 0.03028 0.03019 4.40400 R6 2.05902 0.00002 0.00000 0.00022 0.00022 2.05925 R7 2.68722 -0.00277 0.00000 -0.02488 -0.02486 2.66236 R8 2.05907 0.00002 0.00000 0.00015 0.00015 2.05922 R9 2.58950 0.00511 0.00000 0.01893 0.01895 2.60844 R10 2.05092 0.00014 0.00000 0.00050 0.00069 2.05160 R11 2.04577 0.00015 0.00000 -0.00051 -0.00051 2.04525 R12 4.00238 0.00376 0.00000 -0.03541 -0.03538 3.96700 R13 4.36690 0.00134 0.00000 0.03940 0.03922 4.40612 R14 4.22874 0.00084 0.00000 0.08008 0.08016 4.30890 R15 2.04576 0.00018 0.00000 0.00076 0.00074 2.04650 R16 2.04771 0.00033 0.00000 -0.00014 -0.00014 2.04757 R17 2.59228 0.00558 0.00000 0.02067 0.02064 2.61292 R18 2.04757 0.00030 0.00000 -0.00005 -0.00005 2.04752 R19 2.04632 0.00030 0.00000 0.00035 0.00035 2.04666 A1 1.97353 0.00002 0.00000 0.00363 0.00329 1.97682 A2 2.13450 0.00000 0.00000 -0.00963 -0.00984 2.12465 A3 2.11447 0.00020 0.00000 -0.00559 -0.00566 2.10882 A4 1.77447 0.00019 0.00000 0.00732 0.00730 1.78177 A5 1.75172 0.00032 0.00000 -0.00661 -0.00663 1.74510 A6 2.10266 -0.00008 0.00000 -0.00657 -0.00658 2.09608 A7 2.10517 0.00056 0.00000 0.00025 0.00023 2.10540 A8 2.05878 -0.00037 0.00000 0.00809 0.00809 2.06687 A9 2.05873 -0.00038 0.00000 0.00811 0.00810 2.06683 A10 2.10533 0.00056 0.00000 0.00008 0.00007 2.10540 A11 2.10260 -0.00007 0.00000 -0.00651 -0.00653 2.09607 A12 2.13254 0.00009 0.00000 -0.00792 -0.00811 2.12443 A13 2.11320 0.00020 0.00000 -0.00476 -0.00484 2.10837 A14 1.75281 0.00034 0.00000 -0.00658 -0.00660 1.74621 A15 1.97614 -0.00009 0.00000 0.00116 0.00085 1.97699 A16 1.77774 0.00011 0.00000 0.00218 0.00215 1.77989 A17 1.44256 0.00116 0.00000 -0.03332 -0.03331 1.40925 A18 1.55040 -0.00021 0.00000 0.02083 0.02080 1.57120 A19 1.56616 0.00012 0.00000 0.01461 0.01477 1.58093 A20 1.92026 -0.00039 0.00000 -0.00198 -0.00198 1.91828 A21 2.03999 -0.00008 0.00000 0.01187 0.01177 2.05176 A22 1.72511 -0.00007 0.00000 -0.00276 -0.00264 1.72247 A23 1.98963 -0.00012 0.00000 0.00133 0.00101 1.99064 A24 2.11793 0.00041 0.00000 -0.00981 -0.00992 2.10800 A25 2.10776 -0.00010 0.00000 -0.00388 -0.00406 2.10371 A26 1.91797 -0.00053 0.00000 0.00164 0.00164 1.91961 A27 1.56931 0.00011 0.00000 0.01137 0.01150 1.58081 A28 1.55393 0.00008 0.00000 0.01536 0.01533 1.56926 A29 1.72300 -0.00018 0.00000 -0.00091 -0.00085 1.72216 A30 2.04234 -0.00013 0.00000 0.00999 0.00993 2.05226 A31 1.26914 0.00011 0.00000 0.01767 0.01780 1.28694 A32 2.10785 -0.00009 0.00000 -0.00398 -0.00414 2.10371 A33 2.11626 0.00032 0.00000 -0.00825 -0.00834 2.10792 A34 1.98963 -0.00009 0.00000 0.00156 0.00136 1.99099 D1 2.77026 0.00061 0.00000 -0.04183 -0.04179 2.72847 D2 -0.56993 0.00123 0.00000 -0.03039 -0.03038 -0.60031 D3 0.02140 -0.00009 0.00000 -0.00659 -0.00659 0.01481 D4 2.96440 0.00053 0.00000 0.00484 0.00482 2.96921 D5 -1.90786 -0.00065 0.00000 -0.00860 -0.00858 -1.91644 D6 1.03514 -0.00003 0.00000 0.00283 0.00283 1.03797 D7 -3.08993 0.00025 0.00000 0.00217 0.00227 -3.08766 D8 -0.94450 0.00008 0.00000 0.00310 0.00315 -0.94135 D9 1.04523 -0.00001 0.00000 0.00431 0.00442 1.04965 D10 -0.90684 0.00066 0.00000 -0.00372 -0.00373 -0.91057 D11 1.23860 0.00049 0.00000 -0.00279 -0.00285 1.23575 D12 -3.05486 0.00040 0.00000 -0.00159 -0.00158 -3.05644 D13 -2.95024 -0.00062 0.00000 -0.00589 -0.00595 -2.95619 D14 -0.00207 -0.00001 0.00000 0.00310 0.00310 0.00102 D15 -0.00236 0.00002 0.00000 0.00366 0.00366 0.00129 D16 2.94580 0.00063 0.00000 0.01264 0.01270 2.95851 D17 0.57035 -0.00112 0.00000 0.03133 0.03132 0.60167 D18 -2.96530 -0.00052 0.00000 -0.00393 -0.00392 -2.96922 D19 -1.03174 -0.00005 0.00000 -0.00795 -0.00796 -1.03970 D20 -2.76954 -0.00052 0.00000 0.04218 0.04216 -2.72739 D21 -0.02201 0.00007 0.00000 0.00692 0.00692 -0.01509 D22 1.91156 0.00054 0.00000 0.00291 0.00287 1.91443 D23 -2.14101 0.00046 0.00000 -0.01076 -0.01079 -2.15180 D24 1.36652 -0.00016 0.00000 0.02302 0.02302 1.38954 D25 3.05224 -0.00031 0.00000 0.00177 0.00171 3.05394 D26 -1.24112 -0.00043 0.00000 0.00244 0.00254 -1.23858 D27 0.90339 -0.00058 0.00000 0.00405 0.00406 0.90745 D28 -1.04760 0.00008 0.00000 -0.00513 -0.00529 -1.05289 D29 0.94223 -0.00004 0.00000 -0.00446 -0.00445 0.93777 D30 3.08674 -0.00019 0.00000 -0.00285 -0.00293 3.08381 D31 -2.15190 -0.00018 0.00000 -0.00601 -0.00600 -2.15790 D32 0.00164 -0.00006 0.00000 0.00041 0.00039 0.00203 D33 0.46305 -0.00019 0.00000 -0.00319 -0.00342 0.45963 D34 -1.78442 0.00021 0.00000 -0.01313 -0.01322 -1.79765 D35 1.77238 -0.00017 0.00000 0.01697 0.01682 1.78920 D36 -0.46089 0.00001 0.00000 0.00472 0.00494 -0.45594 D37 0.00053 -0.00011 0.00000 0.00112 0.00113 0.00166 D38 -2.24695 0.00028 0.00000 -0.00882 -0.00867 -2.25562 D39 1.30985 -0.00009 0.00000 0.02128 0.02137 1.33122 D40 -1.76702 0.00027 0.00000 -0.01984 -0.01969 -1.78671 D41 -1.30561 0.00015 0.00000 -0.02343 -0.02351 -1.32912 D42 2.73010 0.00054 0.00000 -0.03338 -0.03331 2.69679 D43 0.00371 0.00017 0.00000 -0.00327 -0.00326 0.00045 D44 1.78524 -0.00022 0.00000 0.01562 0.01570 1.80094 D45 2.24665 -0.00035 0.00000 0.01202 0.01188 2.25853 D46 -0.00082 0.00004 0.00000 0.00208 0.00208 0.00126 D47 -2.72721 -0.00033 0.00000 0.03218 0.03212 -2.69508 Item Value Threshold Converged? Maximum Force 0.005584 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.043210 0.001800 NO RMS Displacement 0.009798 0.001200 NO Predicted change in Energy=-1.862160D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379364 1.408880 0.505071 2 1 0 -0.082628 1.042875 1.483282 3 1 0 -0.261904 2.479132 0.395433 4 6 0 -1.257392 0.707900 -0.296656 5 1 0 -1.833539 1.228228 -1.061361 6 6 0 -1.260039 -0.700957 -0.297714 7 1 0 -1.837151 -1.217927 -1.063950 8 6 0 -0.385425 -1.406480 0.503904 9 1 0 -0.089457 -1.043513 1.483353 10 1 0 -0.272203 -2.477053 0.392417 11 6 0 1.445469 -0.695191 -0.236856 12 1 0 1.971722 -1.249535 0.530323 13 1 0 1.299347 -1.246258 -1.158267 14 6 0 1.447666 0.687504 -0.238092 15 1 0 1.302139 1.237381 -1.160281 16 1 0 1.976095 1.241513 0.527956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085776 0.000000 3 H 1.082247 1.810633 0.000000 4 C 1.380244 2.158810 2.146450 0.000000 5 H 2.144988 3.094391 2.481340 1.089707 0.000000 6 C 2.423111 2.756664 3.404364 1.408860 2.152630 7 H 3.389260 3.831184 4.275447 2.152596 2.446159 8 C 2.815367 2.655223 3.889088 2.423185 3.389510 9 H 2.656183 2.086399 3.690844 2.756801 3.831214 10 H 3.889042 3.689962 4.956197 3.404313 4.275553 11 C 2.882287 2.883544 3.659404 3.045931 3.889890 12 H 3.549001 3.222363 4.348590 3.865568 4.811733 13 H 3.554507 3.758693 4.327820 3.331369 3.993426 14 C 2.100170 2.330498 2.556153 2.705769 3.425852 15 H 2.372817 2.990625 2.531486 2.752707 3.137252 16 H 2.361508 2.278255 2.560840 3.379373 4.127883 6 7 8 9 10 6 C 0.000000 7 H 1.089694 0.000000 8 C 1.380327 2.145047 0.000000 9 H 2.158658 3.094124 1.085662 0.000000 10 H 2.146303 2.481021 1.082301 1.810684 0.000000 11 C 2.706199 3.425336 2.099245 2.331618 2.553706 12 H 3.380956 4.129190 2.362514 2.280169 2.561448 13 H 2.754699 3.138044 2.372117 2.991327 2.527696 14 C 3.043526 3.886223 2.880200 2.884881 3.656489 15 H 3.326550 3.986597 3.550688 3.758699 4.322782 16 H 3.863610 4.808726 3.548129 3.225001 4.347522 11 12 13 14 15 11 C 0.000000 12 H 1.082960 0.000000 13 H 1.083525 1.817535 0.000000 14 C 1.382697 2.148770 2.146662 0.000000 15 H 2.146646 3.080784 2.483642 1.083501 0.000000 16 H 2.148795 2.491053 3.080639 1.083048 1.817794 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 -0.385643 1.404767 0.508685 2 1 0 -0.073702 1.042548 1.483569 3 1 0 -0.281320 2.476203 0.397329 4 6 0 -1.264951 0.693710 -0.282698 5 1 0 -1.855538 1.207250 -1.040949 6 6 0 -1.251987 -0.715090 -0.283222 7 1 0 -1.832052 -1.238796 -1.042623 8 6 0 -0.360495 -1.410487 0.508592 9 1 0 -0.057393 -1.043787 1.484462 10 1 0 -0.236690 -2.479793 0.396199 11 6 0 1.453810 -0.679304 -0.253313 12 1 0 1.994914 -1.227410 0.507994 13 1 0 1.303284 -1.232404 -1.172796 14 6 0 1.440659 0.703329 -0.255068 15 1 0 1.278510 1.251112 -1.175728 16 1 0 1.971635 1.263531 0.504688 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4093348 3.8943921 2.4691751 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 144.1935801870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\Exercise1\42cycloaddition_TS_opt_fre_sem_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000128 -0.000416 -0.006775 Ang= 0.78 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) = 0.112745900329 A.U. after 14 cycles NFock= 13 Conv=0.59D-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 0.005598729 0.000582213 0.000615170 2 1 -0.000388180 0.000041687 0.000248093 3 1 -0.000074731 0.000079174 0.000087046 4 6 -0.002320520 -0.003347548 -0.002228099 5 1 -0.000233111 0.000030256 0.000150284 6 6 -0.002295209 0.003360058 -0.002214883 7 1 -0.000250700 -0.000031750 0.000165903 8 6 0.005583862 -0.000726799 0.000514607 9 1 -0.000310342 -0.000000788 0.000262618 10 1 -0.000099406 -0.000092326 0.000129092 11 6 -0.003336663 -0.005254570 0.001379580 12 1 0.000384915 0.000006362 0.000009634 13 1 0.000229623 0.000017769 -0.000240621 14 6 -0.003126879 0.005368523 0.001399909 15 1 0.000248369 -0.000010628 -0.000234366 16 1 0.000390244 -0.000021633 -0.000043969 ------------------------------------------------------------------- Cartesian Forces: Max 0.005598729 RMS 0.001986379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004215384 RMS 0.000804068 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.07501 0.00172 0.00794 0.00918 0.01032 Eigenvalues --- 0.01287 0.01418 0.01523 0.01696 0.01910 Eigenvalues --- 0.02110 0.02387 0.02645 0.02861 0.03270 Eigenvalues --- 0.03414 0.04079 0.04282 0.04733 0.05449 Eigenvalues --- 0.05846 0.06225 0.06634 0.08057 0.09210 Eigenvalues --- 0.10753 0.10970 0.12147 0.21747 0.22626 Eigenvalues --- 0.25000 0.26080 0.26436 0.27071 0.27230 Eigenvalues --- 0.27317 0.27686 0.27908 0.39587 0.60233 Eigenvalues --- 0.61646 0.67863 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 0.54054 0.49854 0.22890 0.21353 -0.19901 D20 A17 D42 D47 R7 1 -0.18563 0.18318 0.15667 -0.14809 0.13317 RFO step: Lambda0=3.613197849D-04 Lambda=-1.07151737D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00510863 RMS(Int)= 0.00004108 Iteration 2 RMS(Cart)= 0.00003103 RMS(Int)= 0.00002316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05182 0.00023 0.00000 -0.00040 -0.00038 2.05144 R2 2.04515 0.00006 0.00000 -0.00055 -0.00055 2.04460 R3 2.60828 0.00377 0.00000 -0.00160 -0.00161 2.60668 R4 3.96875 -0.00263 0.00000 0.02932 0.02932 3.99807 R5 4.40400 -0.00041 0.00000 0.00304 0.00302 4.40702 R6 2.05925 0.00003 0.00000 0.00006 0.00006 2.05931 R7 2.66236 -0.00149 0.00000 0.00425 0.00425 2.66661 R8 2.05922 0.00003 0.00000 0.00008 0.00008 2.05931 R9 2.60844 0.00373 0.00000 -0.00182 -0.00181 2.60663 R10 2.05160 0.00020 0.00000 -0.00030 -0.00025 2.05136 R11 2.04525 0.00007 0.00000 -0.00063 -0.00063 2.04462 R12 3.96700 -0.00233 0.00000 0.03101 0.03102 3.99802 R13 4.40612 -0.00061 0.00000 -0.00430 -0.00432 4.40180 R14 4.30890 -0.00012 0.00000 -0.01989 -0.01990 4.28900 R15 2.04650 0.00032 0.00000 -0.00013 -0.00013 2.04636 R16 2.04757 0.00016 0.00000 -0.00029 -0.00029 2.04727 R17 2.61292 0.00422 0.00000 -0.00243 -0.00243 2.61049 R18 2.04752 0.00016 0.00000 -0.00024 -0.00024 2.04728 R19 2.04666 0.00015 0.00000 -0.00034 -0.00034 2.04632 A1 1.97682 0.00002 0.00000 0.00184 0.00180 1.97863 A2 2.12465 -0.00032 0.00000 0.00079 0.00075 2.12540 A3 2.10882 0.00002 0.00000 0.00245 0.00244 2.11126 A4 1.78177 0.00004 0.00000 0.00025 0.00025 1.78202 A5 1.74510 -0.00025 0.00000 -0.00108 -0.00109 1.74401 A6 2.09608 0.00001 0.00000 0.00068 0.00068 2.09675 A7 2.10540 0.00006 0.00000 0.00215 0.00214 2.10753 A8 2.06687 -0.00006 0.00000 -0.00199 -0.00199 2.06488 A9 2.06683 -0.00004 0.00000 -0.00188 -0.00188 2.06495 A10 2.10540 0.00003 0.00000 0.00211 0.00211 2.10751 A11 2.09607 0.00002 0.00000 0.00069 0.00068 2.09675 A12 2.12443 -0.00023 0.00000 0.00162 0.00154 2.12597 A13 2.10837 0.00007 0.00000 0.00285 0.00283 2.11120 A14 1.74621 -0.00029 0.00000 -0.00154 -0.00156 1.74465 A15 1.97699 -0.00004 0.00000 0.00145 0.00141 1.97841 A16 1.77989 0.00006 0.00000 0.00339 0.00339 1.78328 A17 1.40925 -0.00073 0.00000 0.01539 0.01541 1.42465 A18 1.57120 0.00025 0.00000 -0.00838 -0.00839 1.56281 A19 1.58093 0.00002 0.00000 -0.00962 -0.00959 1.57134 A20 1.91828 0.00000 0.00000 0.00031 0.00031 1.91859 A21 2.05176 0.00017 0.00000 -0.00916 -0.00919 2.04257 A22 1.72247 -0.00014 0.00000 -0.00009 -0.00005 1.72242 A23 1.99064 0.00010 0.00000 0.00283 0.00274 1.99338 A24 2.10800 -0.00023 0.00000 0.00217 0.00214 2.11014 A25 2.10371 0.00003 0.00000 0.00241 0.00237 2.10607 A26 1.91961 0.00000 0.00000 -0.00194 -0.00194 1.91767 A27 1.58081 0.00004 0.00000 -0.00855 -0.00853 1.57228 A28 1.56926 0.00016 0.00000 -0.00555 -0.00555 1.56371 A29 1.72216 -0.00018 0.00000 -0.00138 -0.00136 1.72080 A30 2.05226 0.00019 0.00000 -0.00898 -0.00899 2.04327 A31 1.28694 0.00015 0.00000 -0.00488 -0.00488 1.28206 A32 2.10371 0.00002 0.00000 0.00236 0.00231 2.10602 A33 2.10792 -0.00014 0.00000 0.00239 0.00235 2.11028 A34 1.99099 0.00004 0.00000 0.00200 0.00194 1.99293 D1 2.72847 -0.00074 0.00000 0.01311 0.01311 2.74158 D2 -0.60031 -0.00070 0.00000 0.01813 0.01813 -0.58218 D3 0.01481 0.00007 0.00000 -0.00154 -0.00155 0.01326 D4 2.96921 0.00011 0.00000 0.00347 0.00347 2.97269 D5 -1.91644 0.00020 0.00000 -0.00211 -0.00210 -1.91854 D6 1.03797 0.00024 0.00000 0.00291 0.00292 1.04089 D7 -3.08766 -0.00005 0.00000 -0.00067 -0.00066 -3.08832 D8 -0.94135 -0.00002 0.00000 -0.00233 -0.00233 -0.94367 D9 1.04965 0.00003 0.00000 -0.00041 -0.00039 1.04926 D10 -0.91057 -0.00012 0.00000 0.00167 0.00167 -0.90890 D11 1.23575 -0.00008 0.00000 0.00001 0.00000 1.23575 D12 -3.05644 -0.00004 0.00000 0.00193 0.00194 -3.05451 D13 -2.95619 -0.00006 0.00000 -0.00797 -0.00797 -2.96415 D14 0.00102 -0.00001 0.00000 -0.00225 -0.00225 -0.00123 D15 0.00129 -0.00001 0.00000 -0.00276 -0.00276 -0.00147 D16 2.95851 0.00003 0.00000 0.00295 0.00295 2.96146 D17 0.60167 0.00052 0.00000 -0.02002 -0.02002 0.58165 D18 -2.96922 -0.00003 0.00000 -0.00319 -0.00319 -2.97242 D19 -1.03970 -0.00014 0.00000 0.00109 0.00107 -1.03863 D20 -2.72739 0.00056 0.00000 -0.01448 -0.01447 -2.74186 D21 -0.01509 0.00001 0.00000 0.00235 0.00236 -0.01273 D22 1.91443 -0.00010 0.00000 0.00663 0.00662 1.92105 D23 -2.15180 -0.00025 0.00000 0.01164 0.01162 -2.14018 D24 1.38954 0.00023 0.00000 -0.00435 -0.00436 1.38518 D25 3.05394 -0.00005 0.00000 -0.00214 -0.00213 3.05181 D26 -1.23858 0.00005 0.00000 0.00055 0.00059 -1.23799 D27 0.90745 0.00010 0.00000 -0.00095 -0.00093 0.90652 D28 -1.05289 -0.00006 0.00000 0.00160 0.00158 -1.05132 D29 0.93777 0.00004 0.00000 0.00429 0.00430 0.94207 D30 3.08381 0.00008 0.00000 0.00278 0.00278 3.08658 D31 -2.15790 -0.00001 0.00000 0.00298 0.00294 -2.15496 D32 0.00203 0.00002 0.00000 -0.00081 -0.00082 0.00121 D33 0.45963 0.00008 0.00000 -0.00154 -0.00157 0.45806 D34 -1.79765 -0.00003 0.00000 0.01017 0.01015 -1.78749 D35 1.78920 0.00015 0.00000 -0.00800 -0.00802 1.78117 D36 -0.45594 -0.00006 0.00000 -0.00081 -0.00077 -0.45671 D37 0.00166 0.00000 0.00000 -0.00154 -0.00152 0.00014 D38 -2.25562 -0.00011 0.00000 0.01017 0.01021 -2.24541 D39 1.33122 0.00007 0.00000 -0.00799 -0.00797 1.32325 D40 -1.78671 -0.00018 0.00000 0.00851 0.00853 -1.77819 D41 -1.32912 -0.00013 0.00000 0.00778 0.00778 -1.32134 D42 2.69679 -0.00024 0.00000 0.01949 0.01950 2.71629 D43 0.00045 -0.00005 0.00000 0.00133 0.00133 0.00178 D44 1.80094 0.00007 0.00000 -0.01157 -0.01156 1.78937 D45 2.25853 0.00012 0.00000 -0.01230 -0.01231 2.24622 D46 0.00126 0.00001 0.00000 -0.00059 -0.00059 0.00067 D47 -2.69508 0.00019 0.00000 -0.01875 -0.01876 -2.71385 Item Value Threshold Converged? Maximum Force 0.004215 0.000450 NO RMS Force 0.000804 0.000300 NO Maximum Displacement 0.019815 0.001800 NO RMS Displacement 0.005108 0.001200 NO Predicted change in Energy= 1.278779D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385024 1.411431 0.505656 2 1 0 -0.078716 1.040417 1.478795 3 1 0 -0.268575 2.481736 0.398358 4 6 0 -1.258645 0.708478 -0.297695 5 1 0 -1.835857 1.226852 -1.062969 6 6 0 -1.262389 -0.702625 -0.297810 7 1 0 -1.843446 -1.217866 -1.062288 8 6 0 -0.391529 -1.410291 0.504353 9 1 0 -0.081354 -1.041331 1.476998 10 1 0 -0.280726 -2.481158 0.396547 11 6 0 1.455096 -0.693615 -0.238867 12 1 0 1.971895 -1.250581 0.532727 13 1 0 1.300424 -1.246263 -1.157751 14 6 0 1.458152 0.687791 -0.239448 15 1 0 1.305303 1.240300 -1.158723 16 1 0 1.978729 1.243221 0.530678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085576 0.000000 3 H 1.081955 1.811295 0.000000 4 C 1.379394 2.158317 2.146898 0.000000 5 H 2.144661 3.095621 2.483261 1.089738 0.000000 6 C 2.425811 2.756012 3.407708 1.411108 2.153420 7 H 3.390966 3.830303 4.277939 2.153462 2.444730 8 C 2.821730 2.655816 3.895411 2.425769 3.390738 9 H 2.655515 2.081751 3.689243 2.756335 3.830714 10 H 3.895515 3.689657 4.962910 3.407650 4.277612 11 C 2.893368 2.882675 3.668781 3.055113 3.898424 12 H 3.555575 3.216944 4.355221 3.868320 4.814862 13 H 3.559634 3.752640 4.333729 3.333098 3.995189 14 C 2.115688 2.332096 2.570335 2.717499 3.437916 15 H 2.378372 2.985292 2.538259 2.756453 3.142648 16 H 2.369863 2.274453 2.569397 3.384190 4.134131 6 7 8 9 10 6 C 0.000000 7 H 1.089738 0.000000 8 C 1.379367 2.144634 0.000000 9 H 2.158589 3.095821 1.085531 0.000000 10 H 2.146853 2.483185 1.081969 1.811139 0.000000 11 C 2.718140 3.439948 2.115662 2.329330 2.571408 12 H 3.383880 4.135453 2.368984 2.269639 2.570441 13 H 2.757363 3.145447 2.377435 2.982148 2.537882 14 C 3.055815 3.899890 2.894219 2.882035 3.670208 15 H 3.333043 3.995811 3.559592 3.751757 4.334006 16 H 3.870085 4.817003 3.558081 3.218484 4.358226 11 12 13 14 15 11 C 0.000000 12 H 1.082890 0.000000 13 H 1.083370 1.818958 0.000000 14 C 1.381409 2.148830 2.146793 0.000000 15 H 2.146765 3.083803 2.486568 1.083373 0.000000 16 H 2.148890 2.493813 3.083573 1.082866 1.818677 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 -0.375819 1.411695 0.509635 2 1 0 -0.059796 1.040559 1.479616 3 1 0 -0.259731 2.481908 0.401038 4 6 0 -1.258130 0.709276 -0.284634 5 1 0 -1.842806 1.227980 -1.043995 6 6 0 -1.262860 -0.701824 -0.284566 7 1 0 -1.852093 -1.216732 -1.042987 8 6 0 -0.384304 -1.410022 0.508687 9 1 0 -0.063903 -1.041187 1.478059 10 1 0 -0.275360 -2.480977 0.399859 11 6 0 1.455093 -0.694707 -0.253524 12 1 0 1.979397 -1.251960 0.512781 13 1 0 1.290611 -1.247334 -1.170715 14 6 0 1.459106 0.686696 -0.254277 15 1 0 1.297214 1.239225 -1.171991 16 1 0 1.987949 1.241837 0.510408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3987405 3.8647672 2.4541608 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 144.0391423201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\Exercise1\42cycloaddition_TS_opt_fre_sem_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000157 0.000768 0.005839 Ang= -0.68 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) = 0.112860483760 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292242 0.000094316 0.000172381 2 1 0.000000585 0.000007052 -0.000005586 3 1 0.000042272 -0.000025991 -0.000016584 4 6 -0.000000202 0.000385125 -0.000031400 5 1 -0.000009689 0.000013517 0.000004717 6 6 0.000017703 -0.000377104 -0.000035259 7 1 0.000014037 -0.000011298 -0.000014145 8 6 -0.000324314 -0.000089519 0.000219214 9 1 -0.000101210 -0.000002242 0.000060111 10 1 0.000052593 0.000034451 -0.000031724 11 6 0.000424397 0.000135147 -0.000200572 12 1 -0.000006649 0.000005241 -0.000046214 13 1 -0.000050347 0.000006761 0.000042359 14 6 0.000374791 -0.000161948 -0.000164408 15 1 -0.000060500 -0.000009349 0.000037446 16 1 -0.000081225 -0.000004157 0.000009666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424397 RMS 0.000148013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361352 RMS 0.000056430 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 --- -0.08157 0.00172 0.00819 0.00934 0.01037 Eigenvalues --- 0.01305 0.01454 0.01539 0.01718 0.01887 Eigenvalues --- 0.02112 0.02426 0.02646 0.02905 0.03358 Eigenvalues --- 0.03465 0.04115 0.04281 0.04728 0.05454 Eigenvalues --- 0.05851 0.06224 0.06634 0.08058 0.09185 Eigenvalues --- 0.10752 0.10970 0.12149 0.21762 0.22637 Eigenvalues --- 0.25004 0.26080 0.26437 0.27072 0.27230 Eigenvalues --- 0.27313 0.27686 0.27908 0.39566 0.60236 Eigenvalues --- 0.61641 0.67759 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 -0.54175 -0.50174 -0.22456 -0.21094 0.19604 A17 D20 D42 D47 R7 1 -0.18529 0.18350 -0.15627 0.14694 -0.14204 RFO step: Lambda0=1.894774705D-06 Lambda=-2.25956106D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111350 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05144 -0.00002 0.00000 -0.00001 -0.00001 2.05143 R2 2.04460 -0.00002 0.00000 -0.00008 -0.00008 2.04452 R3 2.60668 0.00000 0.00000 0.00072 0.00072 2.60740 R4 3.99807 0.00024 0.00000 -0.00199 -0.00199 3.99608 R5 4.40702 0.00006 0.00000 0.00057 0.00057 4.40759 R6 2.05931 0.00001 0.00000 -0.00015 -0.00015 2.05916 R7 2.66661 0.00036 0.00000 0.00011 0.00011 2.66672 R8 2.05931 0.00001 0.00000 -0.00014 -0.00014 2.05917 R9 2.60663 0.00000 0.00000 0.00075 0.00075 2.60737 R10 2.05136 -0.00002 0.00000 0.00004 0.00004 2.05140 R11 2.04462 -0.00003 0.00000 -0.00011 -0.00011 2.04452 R12 3.99802 0.00023 0.00000 -0.00177 -0.00177 3.99625 R13 4.40180 0.00012 0.00000 0.00479 0.00479 4.40658 R14 4.28900 0.00007 0.00000 0.00693 0.00693 4.29593 R15 2.04636 -0.00006 0.00000 -0.00017 -0.00017 2.04619 R16 2.04727 -0.00003 0.00000 -0.00009 -0.00009 2.04718 R17 2.61049 -0.00006 0.00000 0.00070 0.00070 2.61119 R18 2.04728 -0.00003 0.00000 -0.00007 -0.00007 2.04720 R19 2.04632 -0.00003 0.00000 -0.00012 -0.00012 2.04620 A1 1.97863 0.00001 0.00000 0.00000 0.00000 1.97863 A2 2.12540 0.00002 0.00000 -0.00025 -0.00025 2.12515 A3 2.11126 -0.00001 0.00000 -0.00002 -0.00002 2.11124 A4 1.78202 -0.00002 0.00000 -0.00068 -0.00068 1.78134 A5 1.74401 0.00003 0.00000 0.00014 0.00014 1.74414 A6 2.09675 0.00001 0.00000 0.00018 0.00018 2.09694 A7 2.10753 -0.00005 0.00000 -0.00077 -0.00077 2.10677 A8 2.06488 0.00003 0.00000 0.00054 0.00054 2.06542 A9 2.06495 0.00002 0.00000 0.00046 0.00046 2.06540 A10 2.10751 -0.00003 0.00000 -0.00067 -0.00067 2.10683 A11 2.09675 0.00001 0.00000 0.00015 0.00015 2.09690 A12 2.12597 0.00002 0.00000 -0.00062 -0.00062 2.12535 A13 2.11120 -0.00001 0.00000 0.00006 0.00006 2.11126 A14 1.74465 0.00002 0.00000 -0.00046 -0.00046 1.74419 A15 1.97841 0.00001 0.00000 0.00025 0.00025 1.97866 A16 1.78328 -0.00003 0.00000 -0.00204 -0.00204 1.78124 A17 1.42465 0.00004 0.00000 -0.00370 -0.00370 1.42096 A18 1.56281 -0.00003 0.00000 0.00036 0.00036 1.56317 A19 1.57134 -0.00001 0.00000 0.00064 0.00064 1.57198 A20 1.91859 0.00000 0.00000 -0.00065 -0.00065 1.91794 A21 2.04257 -0.00003 0.00000 0.00042 0.00042 2.04299 A22 1.72242 0.00000 0.00000 -0.00117 -0.00117 1.72125 A23 1.99338 0.00000 0.00000 0.00014 0.00014 1.99352 A24 2.11014 0.00000 0.00000 0.00000 0.00000 2.11014 A25 2.10607 0.00001 0.00000 -0.00025 -0.00025 2.10583 A26 1.91767 0.00002 0.00000 0.00017 0.00017 1.91784 A27 1.57228 -0.00002 0.00000 -0.00020 -0.00020 1.57208 A28 1.56371 -0.00004 0.00000 -0.00009 -0.00009 1.56362 A29 1.72080 0.00002 0.00000 0.00006 0.00006 1.72086 A30 2.04327 -0.00004 0.00000 -0.00017 -0.00017 2.04310 A31 1.28206 -0.00002 0.00000 0.00000 0.00000 1.28206 A32 2.10602 0.00001 0.00000 -0.00026 -0.00026 2.10576 A33 2.11028 0.00000 0.00000 -0.00011 -0.00011 2.11017 A34 1.99293 0.00000 0.00000 0.00045 0.00045 1.99338 D1 2.74158 0.00005 0.00000 -0.00157 -0.00157 2.74000 D2 -0.58218 0.00004 0.00000 -0.00177 -0.00177 -0.58395 D3 0.01326 -0.00003 0.00000 -0.00080 -0.00080 0.01246 D4 2.97269 -0.00004 0.00000 -0.00099 -0.00099 2.97170 D5 -1.91854 -0.00002 0.00000 -0.00004 -0.00004 -1.91858 D6 1.04089 -0.00003 0.00000 -0.00023 -0.00023 1.04065 D7 -3.08832 -0.00002 0.00000 -0.00002 -0.00002 -3.08835 D8 -0.94367 -0.00001 0.00000 -0.00035 -0.00035 -0.94403 D9 1.04926 -0.00001 0.00000 0.00009 0.00009 1.04935 D10 -0.90890 -0.00003 0.00000 -0.00024 -0.00024 -0.90915 D11 1.23575 -0.00002 0.00000 -0.00057 -0.00057 1.23517 D12 -3.05451 -0.00001 0.00000 -0.00012 -0.00012 -3.05463 D13 -2.96415 0.00002 0.00000 0.00167 0.00167 -2.96248 D14 -0.00123 0.00001 0.00000 0.00130 0.00130 0.00007 D15 -0.00147 0.00001 0.00000 0.00145 0.00145 -0.00002 D16 2.96146 0.00001 0.00000 0.00107 0.00107 2.96253 D17 0.58165 -0.00003 0.00000 0.00176 0.00176 0.58340 D18 -2.97242 0.00003 0.00000 0.00092 0.00093 -2.97149 D19 -1.03863 0.00000 0.00000 -0.00190 -0.00190 -1.04053 D20 -2.74186 -0.00003 0.00000 0.00140 0.00140 -2.74045 D21 -0.01273 0.00003 0.00000 0.00057 0.00057 -0.01216 D22 1.92105 0.00000 0.00000 -0.00225 -0.00225 1.91879 D23 -2.14018 0.00002 0.00000 -0.00167 -0.00167 -2.14185 D24 1.38518 -0.00004 0.00000 -0.00087 -0.00087 1.38432 D25 3.05181 0.00002 0.00000 0.00189 0.00189 3.05370 D26 -1.23799 0.00001 0.00000 0.00203 0.00203 -1.23596 D27 0.90652 0.00003 0.00000 0.00189 0.00189 0.90841 D28 -1.05132 0.00000 0.00000 0.00104 0.00104 -1.05028 D29 0.94207 0.00000 0.00000 0.00117 0.00118 0.94325 D30 3.08658 0.00001 0.00000 0.00103 0.00103 3.08762 D31 -2.15496 0.00001 0.00000 0.00161 0.00161 -2.15335 D32 0.00121 0.00000 0.00000 -0.00079 -0.00079 0.00042 D33 0.45806 -0.00002 0.00000 -0.00087 -0.00087 0.45718 D34 -1.78749 0.00000 0.00000 -0.00053 -0.00053 -1.78802 D35 1.78117 -0.00003 0.00000 -0.00084 -0.00084 1.78033 D36 -0.45671 0.00002 0.00000 0.00009 0.00009 -0.45662 D37 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D38 -2.24541 0.00002 0.00000 0.00035 0.00036 -2.24506 D39 1.32325 -0.00001 0.00000 0.00004 0.00004 1.32330 D40 -1.77819 0.00003 0.00000 -0.00080 -0.00080 -1.77899 D41 -1.32134 0.00001 0.00000 -0.00088 -0.00088 -1.32222 D42 2.71629 0.00003 0.00000 -0.00053 -0.00053 2.71576 D43 0.00178 0.00000 0.00000 -0.00085 -0.00085 0.00093 D44 1.78937 -0.00001 0.00000 -0.00055 -0.00055 1.78883 D45 2.24622 -0.00002 0.00000 -0.00063 -0.00063 2.24559 D46 0.00067 0.00000 0.00000 -0.00028 -0.00028 0.00039 D47 -2.71385 -0.00004 0.00000 -0.00060 -0.00060 -2.71444 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.004509 0.001800 NO RMS Displacement 0.001114 0.001200 YES Predicted change in Energy=-1.823902D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384473 1.411023 0.505781 2 1 0 -0.079356 1.039874 1.479237 3 1 0 -0.267200 2.481200 0.398518 4 6 0 -1.258711 0.708566 -0.297986 5 1 0 -1.835966 1.227309 -1.062866 6 6 0 -1.261927 -0.702599 -0.298287 7 1 0 -1.841561 -1.218366 -1.063386 8 6 0 -0.390999 -1.409449 0.505200 9 1 0 -0.083740 -1.040113 1.478651 10 1 0 -0.278494 -2.480074 0.397334 11 6 0 1.454514 -0.694091 -0.239380 12 1 0 1.972021 -1.251280 0.531451 13 1 0 1.299178 -1.246159 -1.158444 14 6 0 1.457553 0.687687 -0.239469 15 1 0 1.304282 1.240257 -1.158592 16 1 0 1.978216 1.242715 0.530798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085572 0.000000 3 H 1.081913 1.811259 0.000000 4 C 1.379775 2.158510 2.147194 0.000000 5 H 2.145049 3.095659 2.483730 1.089660 0.000000 6 C 2.425665 2.755772 3.407579 1.411168 2.153752 7 H 3.391029 3.830137 4.278150 2.153745 2.445681 8 C 2.820479 2.654251 3.894079 2.425699 3.391055 9 H 2.654239 2.079992 3.687816 2.755880 3.830250 10 H 3.894050 3.687845 4.961287 3.407597 4.278153 11 C 2.892861 2.883234 3.667927 3.054910 3.898354 12 H 3.555500 3.218048 4.354675 3.868668 4.815186 13 H 3.558783 3.752820 4.332537 3.332286 3.994534 14 C 2.114633 2.332397 2.568753 2.716975 3.437506 15 H 2.377223 2.985422 2.536550 2.755408 3.141733 16 H 2.368808 2.274705 2.567730 3.383770 4.133762 6 7 8 9 10 6 C 0.000000 7 H 1.089665 0.000000 8 C 1.379762 2.145019 0.000000 9 H 2.158599 3.095750 1.085552 0.000000 10 H 2.147195 2.483705 1.081911 1.811260 0.000000 11 C 2.717093 3.437727 2.114724 2.331864 2.568746 12 H 3.383479 4.133763 2.368453 2.273308 2.567632 13 H 2.755827 3.142300 2.377199 2.984826 2.536147 14 C 3.054820 3.898209 2.893036 2.883195 3.667981 15 H 3.331703 3.993773 3.558528 3.752565 4.332084 16 H 3.869129 4.815501 3.556376 3.218912 4.355423 11 12 13 14 15 11 C 0.000000 12 H 1.082799 0.000000 13 H 1.083321 1.818925 0.000000 14 C 1.381781 2.149090 2.146941 0.000000 15 H 2.146910 3.083809 2.486421 1.083334 0.000000 16 H 2.149107 2.494004 3.083687 1.082801 1.818855 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 -0.379292 1.410231 0.509763 2 1 0 -0.063414 1.039871 1.480082 3 1 0 -0.265409 2.480640 0.401175 4 6 0 -1.260231 0.705799 -0.284908 5 1 0 -1.846408 1.223203 -1.043888 6 6 0 -1.260442 -0.705369 -0.285007 7 1 0 -1.846794 -1.222478 -1.044057 8 6 0 -0.379812 -1.410248 0.509587 9 1 0 -0.063370 -1.040121 1.479791 10 1 0 -0.266137 -2.480646 0.400701 11 6 0 1.456436 -0.691066 -0.253974 12 1 0 1.983010 -1.247042 0.511574 13 1 0 1.292857 -1.243593 -1.171329 14 6 0 1.456529 0.690715 -0.254259 15 1 0 1.292658 1.242828 -1.171827 16 1 0 1.983882 1.246961 0.510560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993113 3.8662206 2.4556293 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 144.0484016058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\Exercise1\42cycloaddition_TS_opt_fre_sem_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000038 -0.000025 -0.001398 Ang= 0.16 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) = 0.112860327090 A.U. after 13 cycles NFock= 12 Conv=0.21D-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 -0.000065466 -0.000013867 -0.000002981 2 1 -0.000016300 0.000009170 0.000008572 3 1 -0.000006109 0.000000445 -0.000004765 4 6 0.000043769 -0.000000148 0.000019350 5 1 -0.000003405 0.000003685 0.000006349 6 6 0.000032012 -0.000007323 0.000027128 7 1 -0.000005131 -0.000003567 0.000007242 8 6 -0.000046441 0.000019515 -0.000026028 9 1 -0.000049328 -0.000009466 0.000027131 10 1 -0.000018857 -0.000003495 0.000001837 11 6 0.000015664 0.000087338 -0.000003769 12 1 0.000052150 0.000003849 -0.000031892 13 1 0.000012920 0.000003171 0.000001681 14 6 0.000018297 -0.000080997 -0.000016571 15 1 0.000021983 -0.000004253 -0.000001062 16 1 0.000014242 -0.000004058 -0.000012224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087338 RMS 0.000027362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073155 RMS 0.000013629 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 --- -0.07925 0.00147 0.00800 0.00890 0.01040 Eigenvalues --- 0.01317 0.01406 0.01555 0.01661 0.01881 Eigenvalues --- 0.02113 0.02439 0.02645 0.02887 0.03345 Eigenvalues --- 0.03467 0.04138 0.04287 0.04693 0.05451 Eigenvalues --- 0.05852 0.06205 0.06603 0.08049 0.09125 Eigenvalues --- 0.10747 0.10969 0.12148 0.21760 0.22635 Eigenvalues --- 0.25003 0.26080 0.26439 0.27072 0.27229 Eigenvalues --- 0.27314 0.27686 0.27908 0.39705 0.60236 Eigenvalues --- 0.61642 0.67960 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 -0.54054 -0.50224 -0.22105 -0.20676 0.19515 D20 A17 D42 D47 R7 1 0.18197 -0.17654 -0.16116 0.15496 -0.14195 RFO step: Lambda0=3.013229358D-08 Lambda=-2.26621859D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047738 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05143 -0.00001 0.00000 -0.00003 -0.00003 2.05141 R2 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 R3 2.60740 -0.00005 0.00000 0.00004 0.00004 2.60743 R4 3.99608 0.00004 0.00000 0.00005 0.00005 3.99612 R5 4.40759 0.00002 0.00000 0.00043 0.00043 4.40802 R6 2.05916 0.00000 0.00000 0.00001 0.00001 2.05917 R7 2.66672 -0.00002 0.00000 -0.00013 -0.00013 2.66659 R8 2.05917 0.00000 0.00000 0.00001 0.00001 2.05917 R9 2.60737 -0.00005 0.00000 0.00002 0.00002 2.60739 R10 2.05140 0.00000 0.00000 -0.00001 -0.00001 2.05139 R11 2.04452 0.00000 0.00000 0.00001 0.00001 2.04452 R12 3.99625 0.00004 0.00000 0.00022 0.00022 3.99647 R13 4.40658 0.00002 0.00000 0.00100 0.00099 4.40758 R14 4.29593 0.00003 0.00000 0.00264 0.00264 4.29858 R15 2.04619 0.00000 0.00000 -0.00002 -0.00002 2.04617 R16 2.04718 0.00000 0.00000 0.00001 0.00001 2.04719 R17 2.61119 -0.00007 0.00000 -0.00001 -0.00001 2.61118 R18 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R19 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 A1 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 A2 2.12515 0.00001 0.00000 0.00004 0.00004 2.12519 A3 2.11124 0.00000 0.00000 -0.00010 -0.00010 2.11114 A4 1.78134 0.00000 0.00000 -0.00006 -0.00006 1.78128 A5 1.74414 0.00000 0.00000 0.00002 0.00002 1.74416 A6 2.09694 -0.00001 0.00000 -0.00009 -0.00009 2.09685 A7 2.10677 0.00001 0.00000 0.00009 0.00009 2.10685 A8 2.06542 0.00000 0.00000 0.00002 0.00002 2.06544 A9 2.06540 0.00000 0.00000 0.00005 0.00005 2.06546 A10 2.10683 0.00000 0.00000 -0.00002 -0.00002 2.10682 A11 2.09690 0.00000 0.00000 -0.00003 -0.00003 2.09687 A12 2.12535 0.00000 0.00000 -0.00008 -0.00008 2.12527 A13 2.11126 -0.00001 0.00000 -0.00006 -0.00006 2.11120 A14 1.74419 0.00001 0.00000 -0.00020 -0.00020 1.74399 A15 1.97866 0.00000 0.00000 -0.00005 -0.00005 1.97861 A16 1.78124 0.00001 0.00000 0.00029 0.00029 1.78153 A17 1.42096 0.00001 0.00000 -0.00070 -0.00070 1.42025 A18 1.56317 0.00001 0.00000 0.00044 0.00044 1.56360 A19 1.57198 0.00000 0.00000 0.00007 0.00007 1.57206 A20 1.91794 0.00000 0.00000 -0.00004 -0.00004 1.91790 A21 2.04299 0.00000 0.00000 0.00007 0.00007 2.04306 A22 1.72125 0.00001 0.00000 -0.00032 -0.00032 1.72093 A23 1.99352 0.00000 0.00000 -0.00015 -0.00015 1.99337 A24 2.11014 0.00000 0.00000 0.00007 0.00007 2.11021 A25 2.10583 -0.00001 0.00000 -0.00011 -0.00011 2.10572 A26 1.91784 0.00000 0.00000 0.00003 0.00003 1.91787 A27 1.57208 0.00001 0.00000 -0.00020 -0.00020 1.57189 A28 1.56362 0.00001 0.00000 0.00049 0.00049 1.56411 A29 1.72086 0.00000 0.00000 0.00040 0.00040 1.72126 A30 2.04310 0.00000 0.00000 -0.00033 -0.00033 2.04277 A31 1.28206 0.00001 0.00000 0.00022 0.00022 1.28227 A32 2.10576 -0.00001 0.00000 -0.00003 -0.00003 2.10572 A33 2.11017 0.00000 0.00000 -0.00005 -0.00005 2.11011 A34 1.99338 0.00000 0.00000 -0.00005 -0.00005 1.99333 D1 2.74000 0.00000 0.00000 -0.00027 -0.00027 2.73974 D2 -0.58395 0.00000 0.00000 -0.00016 -0.00016 -0.58411 D3 0.01246 0.00000 0.00000 -0.00009 -0.00009 0.01237 D4 2.97170 0.00000 0.00000 0.00002 0.00002 2.97171 D5 -1.91858 -0.00001 0.00000 0.00001 0.00001 -1.91857 D6 1.04065 0.00000 0.00000 0.00012 0.00012 1.04077 D7 -3.08835 0.00001 0.00000 0.00089 0.00089 -3.08746 D8 -0.94403 0.00000 0.00000 0.00078 0.00078 -0.94325 D9 1.04935 0.00000 0.00000 0.00073 0.00073 1.05008 D10 -0.90915 0.00001 0.00000 0.00077 0.00077 -0.90838 D11 1.23517 0.00000 0.00000 0.00066 0.00066 1.23583 D12 -3.05463 0.00000 0.00000 0.00061 0.00061 -3.05402 D13 -2.96248 -0.00001 0.00000 -0.00031 -0.00031 -2.96279 D14 0.00007 0.00000 0.00000 -0.00029 -0.00029 -0.00022 D15 -0.00002 0.00000 0.00000 -0.00022 -0.00022 -0.00024 D16 2.96253 0.00000 0.00000 -0.00020 -0.00020 2.96233 D17 0.58340 0.00000 0.00000 0.00037 0.00037 0.58377 D18 -2.97149 -0.00001 0.00000 -0.00019 -0.00019 -2.97168 D19 -1.04053 0.00001 0.00000 0.00000 0.00000 -1.04054 D20 -2.74045 0.00001 0.00000 0.00041 0.00041 -2.74005 D21 -0.01216 0.00000 0.00000 -0.00015 -0.00015 -0.01232 D22 1.91879 0.00001 0.00000 0.00003 0.00003 1.91883 D23 -2.14185 0.00000 0.00000 -0.00014 -0.00014 -2.14200 D24 1.38432 0.00001 0.00000 0.00038 0.00038 1.38469 D25 3.05370 0.00000 0.00000 0.00105 0.00105 3.05475 D26 -1.23596 0.00000 0.00000 0.00090 0.00090 -1.23507 D27 0.90841 0.00000 0.00000 0.00080 0.00080 0.90921 D28 -1.05028 0.00000 0.00000 0.00101 0.00101 -1.04926 D29 0.94325 0.00000 0.00000 0.00086 0.00086 0.94410 D30 3.08762 -0.00001 0.00000 0.00076 0.00076 3.08838 D31 -2.15335 0.00000 0.00000 0.00082 0.00082 -2.15253 D32 0.00042 0.00000 0.00000 -0.00093 -0.00093 -0.00051 D33 0.45718 0.00000 0.00000 -0.00079 -0.00079 0.45639 D34 -1.78802 -0.00001 0.00000 -0.00068 -0.00068 -1.78870 D35 1.78033 0.00001 0.00000 -0.00031 -0.00031 1.78002 D36 -0.45662 0.00000 0.00000 -0.00065 -0.00065 -0.45727 D37 0.00015 0.00000 0.00000 -0.00052 -0.00052 -0.00037 D38 -2.24506 0.00000 0.00000 -0.00040 -0.00040 -2.24546 D39 1.32330 0.00001 0.00000 -0.00003 -0.00003 1.32326 D40 -1.77899 -0.00001 0.00000 -0.00148 -0.00148 -1.78047 D41 -1.32222 -0.00001 0.00000 -0.00135 -0.00135 -1.32357 D42 2.71576 -0.00002 0.00000 -0.00124 -0.00124 2.71452 D43 0.00093 0.00000 0.00000 -0.00087 -0.00087 0.00006 D44 1.78883 0.00000 0.00000 -0.00091 -0.00091 1.78791 D45 2.24559 0.00000 0.00000 -0.00078 -0.00078 2.24481 D46 0.00039 0.00000 0.00000 -0.00067 -0.00067 -0.00028 D47 -2.71444 0.00001 0.00000 -0.00030 -0.00030 -2.71474 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002139 0.001800 NO RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-9.824498D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384576 1.411068 0.505644 2 1 0 -0.079797 1.040292 1.479333 3 1 0 -0.267367 2.481227 0.398055 4 6 0 -1.258619 0.708378 -0.298164 5 1 0 -1.835721 1.227011 -1.063244 6 6 0 -1.261911 -0.702717 -0.298168 7 1 0 -1.841608 -1.218667 -1.063102 8 6 0 -0.390980 -1.409431 0.505451 9 1 0 -0.083984 -1.039985 1.478937 10 1 0 -0.278697 -2.480114 0.397888 11 6 0 1.454434 -0.694036 -0.239677 12 1 0 1.972611 -1.251738 0.530319 13 1 0 1.298593 -1.245532 -1.159003 14 6 0 1.457688 0.687737 -0.239094 15 1 0 1.304704 1.240747 -1.157997 16 1 0 1.978566 1.242258 0.531385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085558 0.000000 3 H 1.081921 1.811254 0.000000 4 C 1.379794 2.158537 2.147160 0.000000 5 H 2.145020 3.095615 2.483584 1.089668 0.000000 6 C 2.425679 2.755900 3.407542 1.411098 2.153706 7 H 3.391078 3.830254 4.278133 2.153719 2.445685 8 C 2.820506 2.654510 3.894102 2.425635 3.391004 9 H 2.654301 2.080281 3.687935 2.755835 3.830214 10 H 3.894113 3.688135 4.961354 3.407523 4.278085 11 C 2.892909 2.883878 3.667914 3.054642 3.897923 12 H 3.556328 3.219690 4.355458 3.869015 4.815291 13 H 3.558318 3.753100 4.331904 3.331387 3.993315 14 C 2.114658 2.332626 2.568731 2.717027 3.437526 15 H 2.377052 2.985387 2.536039 2.755604 3.141884 16 H 2.369303 2.275138 2.568469 3.384161 4.134231 6 7 8 9 10 6 C 0.000000 7 H 1.089668 0.000000 8 C 1.379772 2.145011 0.000000 9 H 2.158557 3.095664 1.085547 0.000000 10 H 2.147172 2.483633 1.081915 1.811230 0.000000 11 C 2.716989 3.437609 2.114842 2.332390 2.569106 12 H 3.383777 4.133805 2.368975 2.274708 2.568040 13 H 2.755335 3.141780 2.377377 2.985380 2.536916 14 C 3.055008 3.898553 2.893101 2.883298 3.668250 15 H 3.332247 3.994621 3.558910 3.752814 4.332752 16 H 3.869338 4.815835 3.556244 3.218788 4.355354 11 12 13 14 15 11 C 0.000000 12 H 1.082789 0.000000 13 H 1.083325 1.818831 0.000000 14 C 1.381777 2.149117 2.146875 0.000000 15 H 2.146885 3.083665 2.486287 1.083331 0.000000 16 H 2.149066 2.494003 3.083646 1.082795 1.818820 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 -0.378022 1.410648 0.509652 2 1 0 -0.062871 1.040315 1.480202 3 1 0 -0.263142 2.480930 0.400777 4 6 0 -1.259443 0.706884 -0.285109 5 1 0 -1.844936 1.224784 -1.044288 6 6 0 -1.261124 -0.704213 -0.284959 7 1 0 -1.848029 -1.220899 -1.043877 8 6 0 -0.381208 -1.409856 0.509765 9 1 0 -0.064688 -1.039965 1.480028 10 1 0 -0.268810 -2.480421 0.401151 11 6 0 1.455666 -0.692429 -0.254270 12 1 0 1.982331 -1.249465 0.510430 13 1 0 1.291054 -1.244192 -1.171906 14 6 0 1.457348 0.689347 -0.253839 15 1 0 1.294337 1.242092 -1.171176 16 1 0 1.985450 1.244536 0.511222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992219 3.8660886 2.4555979 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 144.0470984383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\Exercise1\42cycloaddition_TS_opt_fre_sem_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000020 0.000485 Ang= -0.06 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) = 0.112860211111 A.U. after 10 cycles NFock= 9 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 -0.000040305 -0.000013268 -0.000013686 2 1 -0.000006455 0.000001287 0.000004162 3 1 -0.000001771 -0.000000957 -0.000001071 4 6 0.000030246 0.000045164 0.000020126 5 1 -0.000004030 0.000002490 0.000004294 6 6 0.000029298 -0.000037332 0.000017328 7 1 -0.000002160 -0.000001887 0.000002546 8 6 -0.000032336 0.000014007 -0.000011332 9 1 -0.000021006 -0.000004215 0.000016039 10 1 -0.000001092 0.000001862 -0.000005662 11 6 0.000007211 0.000046891 -0.000007874 12 1 0.000017054 0.000003510 -0.000008793 13 1 0.000009092 -0.000002830 0.000000661 14 6 0.000003890 -0.000055665 -0.000011711 15 1 0.000010044 -0.000000086 -0.000000950 16 1 0.000002320 0.000001030 -0.000004078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055665 RMS 0.000018430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044438 RMS 0.000008316 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08083 0.00256 0.00758 0.00897 0.01046 Eigenvalues --- 0.01313 0.01362 0.01563 0.01646 0.01859 Eigenvalues --- 0.02114 0.02445 0.02646 0.02891 0.03350 Eigenvalues --- 0.03472 0.04147 0.04289 0.04675 0.05449 Eigenvalues --- 0.05852 0.06195 0.06593 0.08041 0.09086 Eigenvalues --- 0.10754 0.10969 0.12147 0.21759 0.22635 Eigenvalues --- 0.25003 0.26080 0.26440 0.27072 0.27230 Eigenvalues --- 0.27315 0.27686 0.27909 0.39813 0.60236 Eigenvalues --- 0.61646 0.67862 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 -0.54363 -0.50867 -0.21767 -0.20263 0.19083 D20 A17 D47 D42 R7 1 0.17798 -0.16949 0.15937 -0.14863 -0.14050 RFO step: Lambda0=1.053382456D-08 Lambda=-4.96787404D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013613 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R3 2.60743 -0.00004 0.00000 -0.00003 -0.00003 2.60740 R4 3.99612 0.00002 0.00000 0.00012 0.00012 3.99625 R5 4.40802 0.00001 0.00000 0.00017 0.00017 4.40820 R6 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R7 2.66659 0.00002 0.00000 0.00002 0.00002 2.66661 R8 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R9 2.60739 -0.00004 0.00000 0.00000 0.00000 2.60739 R10 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R11 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 R12 3.99647 0.00001 0.00000 -0.00019 -0.00019 3.99629 R13 4.40758 0.00001 0.00000 0.00071 0.00071 4.40829 R14 4.29858 0.00001 0.00000 0.00125 0.00125 4.29983 R15 2.04617 0.00000 0.00000 0.00001 0.00001 2.04618 R16 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R17 2.61118 -0.00004 0.00000 -0.00002 -0.00002 2.61116 R18 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R19 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 1.97863 0.00000 0.00000 0.00001 0.00001 1.97863 A2 2.12519 0.00000 0.00000 -0.00001 -0.00001 2.12518 A3 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11112 A4 1.78128 0.00000 0.00000 0.00009 0.00009 1.78138 A5 1.74416 0.00000 0.00000 -0.00007 -0.00007 1.74409 A6 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A7 2.10685 0.00000 0.00000 -0.00002 -0.00002 2.10684 A8 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A9 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A10 2.10682 0.00000 0.00000 0.00001 0.00001 2.10683 A11 2.09687 0.00000 0.00000 0.00000 0.00000 2.09686 A12 2.12527 0.00000 0.00000 -0.00005 -0.00005 2.12522 A13 2.11120 0.00000 0.00000 -0.00003 -0.00003 2.11118 A14 1.74399 0.00000 0.00000 -0.00007 -0.00007 1.74392 A15 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A16 1.78153 0.00000 0.00000 -0.00018 -0.00018 1.78134 A17 1.42025 0.00000 0.00000 -0.00046 -0.00046 1.41979 A18 1.56360 0.00000 0.00000 0.00021 0.00021 1.56381 A19 1.57206 0.00000 0.00000 0.00013 0.00013 1.57218 A20 1.91790 0.00000 0.00000 -0.00008 -0.00008 1.91783 A21 2.04306 0.00000 0.00000 0.00007 0.00007 2.04314 A22 1.72093 0.00000 0.00000 -0.00010 -0.00010 1.72083 A23 1.99337 0.00000 0.00000 -0.00008 -0.00008 1.99328 A24 2.11021 0.00000 0.00000 -0.00003 -0.00003 2.11018 A25 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A26 1.91787 0.00000 0.00000 0.00009 0.00009 1.91796 A27 1.57189 0.00000 0.00000 0.00006 0.00006 1.57194 A28 1.56411 0.00000 0.00000 -0.00007 -0.00007 1.56403 A29 1.72126 0.00000 0.00000 0.00012 0.00012 1.72138 A30 2.04277 0.00000 0.00000 0.00002 0.00002 2.04279 A31 1.28227 0.00000 0.00000 -0.00009 -0.00009 1.28218 A32 2.10572 0.00000 0.00000 0.00001 0.00001 2.10574 A33 2.11011 0.00000 0.00000 0.00000 0.00000 2.11012 A34 1.99333 0.00000 0.00000 -0.00005 -0.00005 1.99329 D1 2.73974 0.00000 0.00000 -0.00020 -0.00020 2.73954 D2 -0.58411 0.00000 0.00000 -0.00012 -0.00012 -0.58423 D3 0.01237 0.00000 0.00000 -0.00014 -0.00014 0.01223 D4 2.97171 0.00000 0.00000 -0.00007 -0.00007 2.97164 D5 -1.91857 -0.00001 0.00000 -0.00020 -0.00020 -1.91877 D6 1.04077 0.00000 0.00000 -0.00013 -0.00013 1.04064 D7 -3.08746 0.00000 0.00000 0.00010 0.00010 -3.08736 D8 -0.94325 0.00000 0.00000 0.00016 0.00016 -0.94310 D9 1.05008 0.00000 0.00000 0.00011 0.00011 1.05019 D10 -0.90838 0.00000 0.00000 0.00009 0.00009 -0.90829 D11 1.23583 0.00000 0.00000 0.00015 0.00015 1.23597 D12 -3.05402 0.00000 0.00000 0.00010 0.00010 -3.05392 D13 -2.96279 0.00000 0.00000 0.00010 0.00010 -2.96269 D14 -0.00022 0.00000 0.00000 0.00014 0.00014 -0.00008 D15 -0.00024 0.00000 0.00000 0.00017 0.00017 -0.00007 D16 2.96233 0.00000 0.00000 0.00021 0.00021 2.96254 D17 0.58377 0.00000 0.00000 0.00027 0.00027 0.58404 D18 -2.97168 0.00000 0.00000 0.00005 0.00005 -2.97163 D19 -1.04054 0.00000 0.00000 -0.00023 -0.00023 -1.04077 D20 -2.74005 0.00000 0.00000 0.00031 0.00031 -2.73974 D21 -0.01232 0.00000 0.00000 0.00009 0.00009 -0.01223 D22 1.91883 0.00000 0.00000 -0.00019 -0.00019 1.91863 D23 -2.14200 0.00000 0.00000 -0.00018 -0.00018 -2.14217 D24 1.38469 0.00000 0.00000 0.00003 0.00003 1.38472 D25 3.05475 0.00000 0.00000 0.00022 0.00022 3.05497 D26 -1.23507 0.00000 0.00000 0.00013 0.00013 -1.23493 D27 0.90921 0.00000 0.00000 0.00018 0.00018 0.90939 D28 -1.04926 0.00000 0.00000 0.00010 0.00010 -1.04917 D29 0.94410 0.00000 0.00000 0.00001 0.00001 0.94412 D30 3.08838 0.00000 0.00000 0.00006 0.00006 3.08844 D31 -2.15253 0.00000 0.00000 0.00008 0.00008 -2.15245 D32 -0.00051 0.00000 0.00000 -0.00013 -0.00013 -0.00064 D33 0.45639 0.00000 0.00000 -0.00013 -0.00013 0.45626 D34 -1.78870 0.00000 0.00000 -0.00027 -0.00027 -1.78897 D35 1.78002 0.00000 0.00000 -0.00017 -0.00017 1.77986 D36 -0.45727 0.00000 0.00000 -0.00003 -0.00003 -0.45730 D37 -0.00037 0.00000 0.00000 -0.00003 -0.00003 -0.00040 D38 -2.24546 0.00000 0.00000 -0.00017 -0.00017 -2.24563 D39 1.32326 0.00000 0.00000 -0.00007 -0.00007 1.32319 D40 -1.78047 0.00000 0.00000 -0.00033 -0.00033 -1.78080 D41 -1.32357 0.00000 0.00000 -0.00033 -0.00033 -1.32390 D42 2.71452 -0.00001 0.00000 -0.00047 -0.00047 2.71405 D43 0.00006 0.00000 0.00000 -0.00037 -0.00037 -0.00030 D44 1.78791 0.00000 0.00000 -0.00002 -0.00002 1.78789 D45 2.24481 0.00000 0.00000 -0.00002 -0.00002 2.24480 D46 -0.00028 0.00000 0.00000 -0.00016 -0.00016 -0.00044 D47 -2.71474 0.00000 0.00000 -0.00006 -0.00006 -2.71480 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000570 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-1.957249D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1147 -DE/DX = 0.0 ! ! R5 R(2,14) 2.3326 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1148 -DE/DX = 0.0 ! ! R13 R(9,11) 2.3324 -DE/DX = 0.0 ! ! R14 R(9,12) 2.2747 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.367 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7644 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9593 -DE/DX = 0.0 ! ! A4 A(3,1,14) 102.06 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.9331 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.1406 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.7138 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.3409 -DE/DX = 0.0 ! ! A9 A(4,6,7) 118.3421 -DE/DX = 0.0 ! ! A10 A(4,6,8) 120.7118 -DE/DX = 0.0 ! ! A11 A(7,6,8) 120.1416 -DE/DX = 0.0 ! ! A12 A(6,8,9) 121.7691 -DE/DX = 0.0 ! ! A13 A(6,8,10) 120.9629 -DE/DX = 0.0 ! ! A14 A(6,8,11) 99.9232 -DE/DX = 0.0 ! ! A15 A(9,8,10) 113.3661 -DE/DX = 0.0 ! ! A16 A(10,8,11) 102.0739 -DE/DX = 0.0 ! ! A17 A(8,9,12) 81.3746 -DE/DX = 0.0 ! ! A18 A(8,11,12) 89.5879 -DE/DX = 0.0 ! ! A19 A(8,11,13) 90.0722 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.8878 -DE/DX = 0.0 ! ! A21 A(9,11,13) 117.0589 -DE/DX = 0.0 ! ! A22 A(9,11,14) 98.6018 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2115 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9061 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6487 -DE/DX = 0.0 ! ! A26 A(1,14,11) 109.8861 -DE/DX = 0.0 ! ! A27 A(1,14,15) 90.0624 -DE/DX = 0.0 ! ! A28 A(1,14,16) 89.6168 -DE/DX = 0.0 ! ! A29 A(2,14,11) 98.621 -DE/DX = 0.0 ! ! A30 A(2,14,15) 117.0421 -DE/DX = 0.0 ! ! A31 A(2,14,16) 73.4689 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6491 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9007 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 156.9754 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.467 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.709 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 170.2666 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -109.9258 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 59.6317 -DE/DX = 0.0 ! ! D7 D(3,1,14,11) -176.8982 -DE/DX = 0.0 ! ! D8 D(3,1,14,15) -54.0443 -DE/DX = 0.0 ! ! D9 D(3,1,14,16) 60.1653 -DE/DX = 0.0 ! ! D10 D(4,1,14,11) -52.0462 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) 70.8078 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) -174.9826 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) -169.7555 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) -0.0124 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) -0.0139 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) 169.7292 -DE/DX = 0.0 ! ! D17 D(4,6,8,9) 33.4477 -DE/DX = 0.0 ! ! D18 D(4,6,8,10) -170.2648 -DE/DX = 0.0 ! ! D19 D(4,6,8,11) -59.6183 -DE/DX = 0.0 ! ! D20 D(7,6,8,9) -156.9932 -DE/DX = 0.0 ! ! D21 D(7,6,8,10) -0.7057 -DE/DX = 0.0 ! ! D22 D(7,6,8,11) 109.9408 -DE/DX = 0.0 ! ! D23 D(6,8,9,12) -122.7273 -DE/DX = 0.0 ! ! D24 D(10,8,9,12) 79.3371 -DE/DX = 0.0 ! ! D25 D(6,8,11,12) 175.0243 -DE/DX = 0.0 ! ! D26 D(6,8,11,13) -70.7641 -DE/DX = 0.0 ! ! D27 D(6,8,11,14) 52.094 -DE/DX = 0.0 ! ! D28 D(10,8,11,12) -60.1184 -DE/DX = 0.0 ! ! D29 D(10,8,11,13) 54.0932 -DE/DX = 0.0 ! ! D30 D(10,8,11,14) 176.9512 -DE/DX = 0.0 ! ! D31 D(8,9,11,12) -123.3312 -DE/DX = 0.0 ! ! D32 D(8,11,14,1) -0.0292 -DE/DX = 0.0 ! ! D33 D(8,11,14,2) 26.1493 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) -102.485 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) 101.9879 -DE/DX = 0.0 ! ! D36 D(9,11,14,1) -26.1996 -DE/DX = 0.0 ! ! D37 D(9,11,14,2) -0.0212 -DE/DX = 0.0 ! ! D38 D(9,11,14,15) -128.6554 -DE/DX = 0.0 ! ! D39 D(9,11,14,16) 75.8174 -DE/DX = 0.0 ! ! D40 D(12,11,14,1) -102.0134 -DE/DX = 0.0 ! ! D41 D(12,11,14,2) -75.8349 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 155.5308 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0037 -DE/DX = 0.0 ! ! D44 D(13,11,14,1) 102.4399 -DE/DX = 0.0 ! ! D45 D(13,11,14,2) 128.6183 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -0.0159 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -155.5431 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384576 1.411068 0.505644 2 1 0 -0.079797 1.040292 1.479333 3 1 0 -0.267367 2.481227 0.398055 4 6 0 -1.258619 0.708378 -0.298164 5 1 0 -1.835721 1.227011 -1.063244 6 6 0 -1.261911 -0.702717 -0.298168 7 1 0 -1.841608 -1.218667 -1.063102 8 6 0 -0.390980 -1.409431 0.505451 9 1 0 -0.083984 -1.039985 1.478937 10 1 0 -0.278697 -2.480114 0.397888 11 6 0 1.454434 -0.694036 -0.239677 12 1 0 1.972611 -1.251738 0.530319 13 1 0 1.298593 -1.245532 -1.159003 14 6 0 1.457688 0.687737 -0.239094 15 1 0 1.304704 1.240747 -1.157997 16 1 0 1.978566 1.242258 0.531385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085558 0.000000 3 H 1.081921 1.811254 0.000000 4 C 1.379794 2.158537 2.147160 0.000000 5 H 2.145020 3.095615 2.483584 1.089668 0.000000 6 C 2.425679 2.755900 3.407542 1.411098 2.153706 7 H 3.391078 3.830254 4.278133 2.153719 2.445685 8 C 2.820506 2.654510 3.894102 2.425635 3.391004 9 H 2.654301 2.080281 3.687935 2.755835 3.830214 10 H 3.894113 3.688135 4.961354 3.407523 4.278085 11 C 2.892909 2.883878 3.667914 3.054642 3.897923 12 H 3.556328 3.219690 4.355458 3.869015 4.815291 13 H 3.558318 3.753100 4.331904 3.331387 3.993315 14 C 2.114658 2.332626 2.568731 2.717027 3.437526 15 H 2.377052 2.985387 2.536039 2.755604 3.141884 16 H 2.369303 2.275138 2.568469 3.384161 4.134231 6 7 8 9 10 6 C 0.000000 7 H 1.089668 0.000000 8 C 1.379772 2.145011 0.000000 9 H 2.158557 3.095664 1.085547 0.000000 10 H 2.147172 2.483633 1.081915 1.811230 0.000000 11 C 2.716989 3.437609 2.114842 2.332390 2.569106 12 H 3.383777 4.133805 2.368975 2.274708 2.568040 13 H 2.755335 3.141780 2.377377 2.985380 2.536916 14 C 3.055008 3.898553 2.893101 2.883298 3.668250 15 H 3.332247 3.994621 3.558910 3.752814 4.332752 16 H 3.869338 4.815835 3.556244 3.218788 4.355354 11 12 13 14 15 11 C 0.000000 12 H 1.082789 0.000000 13 H 1.083325 1.818831 0.000000 14 C 1.381777 2.149117 2.146875 0.000000 15 H 2.146885 3.083665 2.486287 1.083331 0.000000 16 H 2.149066 2.494003 3.083646 1.082795 1.818820 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 -0.378022 1.410648 0.509652 2 1 0 -0.062871 1.040315 1.480202 3 1 0 -0.263142 2.480930 0.400777 4 6 0 -1.259443 0.706884 -0.285109 5 1 0 -1.844936 1.224784 -1.044288 6 6 0 -1.261124 -0.704213 -0.284959 7 1 0 -1.848029 -1.220899 -1.043877 8 6 0 -0.381208 -1.409856 0.509765 9 1 0 -0.064688 -1.039965 1.480028 10 1 0 -0.268810 -2.480421 0.401151 11 6 0 1.455666 -0.692429 -0.254270 12 1 0 1.982331 -1.249465 0.510430 13 1 0 1.291054 -1.244192 -1.171906 14 6 0 1.457348 0.689347 -0.253839 15 1 0 1.294337 1.242092 -1.171176 16 1 0 1.985450 1.244536 0.511222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992219 3.8660886 2.4555979 ********************************************************************** 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 -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.34935 -0.08921 0.47061 0.36866 -0.04136 2 1PX -0.04156 0.11789 -0.05603 0.05857 0.16482 3 1PY -0.09841 0.03970 0.01118 0.08487 0.02291 4 1PZ -0.05783 0.03547 -0.05756 0.12102 0.05071 5 2 H 1S 0.16154 -0.00770 0.17525 0.23628 0.03397 6 3 H 1S 0.12145 -0.01623 0.22682 0.21650 0.00735 7 4 C 1S 0.42075 -0.30401 0.28789 -0.26961 -0.18321 8 1PX 0.08910 0.01595 0.08334 0.15012 0.01585 9 1PY -0.06862 0.06948 0.20455 0.20376 -0.12119 10 1PZ 0.05900 -0.01160 0.06468 0.17735 -0.00871 11 5 H 1S 0.13871 -0.12362 0.13521 -0.18305 -0.11911 12 6 C 1S 0.42076 -0.30412 -0.28777 -0.26959 0.18326 13 1PX 0.08928 0.01575 -0.08289 0.14967 -0.01619 14 1PY 0.06841 -0.06943 0.20475 -0.20410 -0.12115 15 1PZ 0.05898 -0.01161 -0.06469 0.17738 0.00870 16 7 H 1S 0.13871 -0.12367 -0.13516 -0.18304 0.11916 17 8 C 1S 0.34937 -0.08939 -0.47055 0.36870 0.04133 18 1PX -0.04135 0.11781 0.05600 0.05841 -0.16479 19 1PY 0.09851 -0.03995 0.01106 -0.08499 0.02324 20 1PZ -0.05784 0.03550 0.05755 0.12102 -0.05071 21 9 H 1S 0.16157 -0.00773 -0.17523 0.23630 -0.03403 22 10 H 1S 0.12145 -0.01633 -0.22679 0.21653 -0.00734 23 11 C 1S 0.27705 0.50614 -0.11946 -0.12811 -0.40898 24 1PX -0.04586 0.04500 0.03290 -0.05747 -0.03656 25 1PY 0.06290 0.14397 0.08511 -0.08309 0.27847 26 1PZ 0.01260 -0.00504 -0.01093 0.06220 0.00325 27 12 H 1S 0.11323 0.21066 -0.07941 -0.01905 -0.28970 28 13 H 1S 0.11893 0.19660 -0.08211 -0.05948 -0.27192 29 14 C 1S 0.27704 0.50619 0.11928 -0.12804 0.40900 30 1PX -0.04601 0.04464 -0.03275 -0.05729 0.03728 31 1PY -0.06281 -0.14404 0.08524 0.08324 0.27837 32 1PZ 0.01254 -0.00513 0.01093 0.06222 -0.00310 33 15 H 1S 0.11893 0.19664 0.08207 -0.05941 0.27194 34 16 H 1S 0.11321 0.21070 0.07929 -0.01905 0.28969 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S -0.23982 -0.06010 -0.00918 -0.00426 0.02883 2 1PX -0.14999 0.01513 0.08321 0.24103 0.00975 3 1PY -0.11903 -0.34622 0.09868 0.04793 0.04868 4 1PZ -0.25299 0.15542 0.15886 0.30672 0.14797 5 2 H 1S -0.24391 0.14810 0.10467 0.23679 0.10545 6 3 H 1S -0.18744 -0.26312 0.05775 0.03528 0.03365 7 4 C 1S 0.28061 -0.00139 0.02503 -0.01991 -0.01974 8 1PX -0.07026 0.12986 -0.20769 -0.18678 -0.14011 9 1PY 0.16666 -0.29739 -0.03776 -0.28591 0.05538 10 1PZ -0.11744 0.23166 -0.13232 -0.16014 -0.07068 11 5 H 1S 0.25961 -0.24392 0.13829 0.04722 0.10210 12 6 C 1S -0.28057 -0.00135 0.02508 -0.01989 -0.01980 13 1PX 0.07066 0.13057 -0.20766 -0.18609 -0.14050 14 1PY 0.16658 0.29710 0.03820 0.28631 -0.05509 15 1PZ 0.11735 0.23155 -0.13241 -0.16015 -0.07095 16 7 H 1S -0.25959 -0.24387 0.13840 0.04720 0.10234 17 8 C 1S 0.23980 -0.06014 -0.00929 -0.00421 0.02875 18 1PX 0.14983 0.01595 0.08309 0.24099 0.00979 19 1PY -0.11931 0.34623 -0.09886 -0.04835 -0.04939 20 1PZ 0.25300 0.15530 0.15872 0.30672 0.14786 21 9 H 1S 0.24391 0.14806 0.10456 0.23685 0.10519 22 10 H 1S 0.18743 -0.26315 0.05774 0.03525 0.03416 23 11 C 1S -0.14385 -0.01038 -0.00304 -0.02077 0.02205 24 1PX -0.03167 -0.00547 0.20015 -0.11017 -0.11496 25 1PY 0.09374 0.09566 -0.04507 -0.19065 0.56153 26 1PZ 0.04983 0.13634 0.42613 -0.22203 -0.02981 27 12 H 1S -0.07764 0.02117 0.28216 -0.07454 -0.25524 28 13 H 1S -0.12483 -0.11915 -0.24207 0.19873 -0.17001 29 14 C 1S 0.14383 -0.01034 -0.00306 -0.02076 0.02207 30 1PX 0.03199 -0.00568 0.20022 -0.10969 -0.11637 31 1PY 0.09364 -0.09570 0.04430 0.19108 -0.56123 32 1PZ -0.04962 0.13633 0.42617 -0.22195 -0.03007 33 15 H 1S 0.12471 -0.11917 -0.24207 0.19876 -0.17008 34 16 H 1S 0.07771 0.02126 0.28215 -0.07457 -0.25518 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 1 1 C 1S -0.05073 0.00715 0.05266 0.00573 -0.01051 2 1PX 0.08811 0.31274 -0.11434 -0.07367 0.10605 3 1PY 0.48462 0.04573 0.01146 0.33001 -0.05723 4 1PZ -0.11758 -0.22681 -0.29428 -0.03727 0.23683 5 2 H 1S -0.18663 -0.09153 -0.20031 -0.15840 0.18465 6 3 H 1S 0.34737 0.08484 0.05367 0.26971 -0.06274 7 4 C 1S -0.06369 -0.02321 -0.06552 0.04697 0.02028 8 1PX -0.14281 0.28499 0.25057 -0.04283 -0.14716 9 1PY 0.00423 -0.18505 -0.02542 -0.38710 -0.00507 10 1PZ -0.20149 -0.27580 0.20722 0.19827 -0.13774 11 5 H 1S 0.12704 -0.05491 -0.27253 -0.22239 0.16207 12 6 C 1S 0.06364 -0.02300 0.06563 0.04694 -0.02032 13 1PX 0.14282 0.28441 -0.25170 -0.04166 0.14727 14 1PY 0.00388 0.18421 -0.02539 0.38724 -0.00570 15 1PZ 0.20117 -0.27673 -0.20608 0.19839 0.13749 16 7 H 1S -0.12688 -0.05388 0.27263 -0.22262 -0.16188 17 8 C 1S 0.05077 0.00687 -0.05270 0.00576 0.01049 18 1PX -0.08676 0.31296 0.11339 -0.07459 -0.10615 19 1PY 0.48479 -0.04678 0.01139 -0.32983 -0.05669 20 1PZ 0.11757 -0.22594 0.29495 -0.03746 -0.23677 21 9 H 1S 0.18673 -0.09094 0.20053 -0.15863 -0.18449 22 10 H 1S -0.34731 0.08485 -0.05391 0.26972 0.06245 23 11 C 1S 0.02234 -0.01009 -0.00110 0.00361 0.00035 24 1PX 0.00009 -0.30298 0.11973 0.16850 0.15850 25 1PY -0.00310 0.03455 0.00156 0.10840 -0.00129 26 1PZ 0.04559 0.19002 0.26960 -0.04905 0.37569 27 12 H 1S 0.03479 -0.02466 0.20554 -0.00872 0.28234 28 13 H 1S -0.02470 -0.09202 -0.19973 -0.03143 -0.27937 29 14 C 1S -0.02234 -0.01004 0.00112 0.00357 -0.00034 30 1PX -0.00043 -0.30354 -0.11862 0.16813 -0.15856 31 1PY -0.00393 -0.03391 0.00213 -0.10880 -0.00067 32 1PZ -0.04539 0.18912 -0.27026 -0.04937 -0.37569 33 15 H 1S 0.02431 -0.09139 0.20003 -0.03123 0.27936 34 16 H 1S -0.03514 -0.02535 -0.20545 -0.00893 -0.28237 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S -0.05720 0.04491 0.08126 0.01828 -0.04927 2 1PX -0.46751 0.03854 0.47965 -0.02980 -0.34790 3 1PY 0.16029 -0.03944 -0.14522 -0.00651 0.09863 4 1PZ 0.26473 0.04059 -0.28365 0.02129 0.17995 5 2 H 1S -0.00590 0.09709 -0.01208 0.07274 0.01731 6 3 H 1S 0.04123 -0.00900 -0.00710 0.00187 -0.02127 7 4 C 1S -0.00052 -0.00639 0.00427 -0.01678 -0.05367 8 1PX -0.20413 0.34324 -0.22917 0.34338 0.30375 9 1PY 0.03539 -0.02253 0.04764 -0.00969 -0.00331 10 1PZ 0.25198 -0.29840 0.20928 -0.29226 -0.29854 11 5 H 1S -0.05367 0.00701 0.03353 0.01103 0.00103 12 6 C 1S 0.00042 -0.00637 0.00424 0.01677 0.05368 13 1PX 0.20910 0.34018 -0.22867 -0.34376 -0.30365 14 1PY 0.03515 0.02113 -0.04704 -0.00889 -0.00252 15 1PZ -0.25629 -0.29482 0.20887 0.29272 0.29860 16 7 H 1S 0.05373 0.00631 0.03352 -0.01093 -0.00102 17 8 C 1S 0.05781 0.04405 0.08127 -0.01815 0.04919 18 1PX 0.46836 0.03198 0.47988 0.03070 0.34798 19 1PY 0.15969 0.03710 0.14405 -0.00634 0.09770 20 1PZ -0.26437 0.04442 -0.28387 -0.02183 -0.18003 21 9 H 1S 0.00731 0.09701 -0.01191 -0.07275 -0.01728 22 10 H 1S -0.04135 -0.00845 -0.00710 -0.00184 0.02126 23 11 C 1S -0.02613 -0.07489 -0.04540 0.07001 -0.05842 24 1PX -0.21447 0.47903 0.21460 -0.48712 0.34848 25 1PY 0.02371 0.09925 0.04195 -0.06966 0.05587 26 1PZ 0.10761 -0.18660 -0.09105 0.19696 -0.14646 27 12 H 1S -0.05226 -0.00975 -0.04853 -0.04307 -0.00081 28 13 H 1S -0.07581 -0.02295 -0.04269 -0.03128 0.00192 29 14 C 1S 0.02505 -0.07529 -0.04528 -0.07014 0.05847 30 1PX 0.22132 0.47568 0.21353 0.48731 -0.34845 31 1PY 0.02174 -0.10065 -0.04231 -0.07084 0.05667 32 1PZ -0.11029 -0.18503 -0.09061 -0.19710 0.14646 33 15 H 1S 0.07552 -0.02405 -0.04280 0.03124 -0.00192 34 16 H 1S 0.05206 -0.01044 -0.04856 0.04299 0.00082 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19365 0.20969 0.21010 0.21629 1 1 C 1S -0.03957 -0.14403 0.02929 -0.01853 0.14553 2 1PX 0.13029 0.22036 -0.00110 0.00921 -0.10986 3 1PY 0.22578 0.08902 0.00181 0.04004 -0.40385 4 1PZ 0.02704 0.31192 0.00558 -0.01836 0.07988 5 2 H 1S 0.07519 -0.20590 -0.01969 0.03863 -0.28610 6 3 H 1S -0.24691 0.04560 -0.02651 -0.02841 0.29809 7 4 C 1S -0.14340 0.07222 0.00616 0.02410 -0.24208 8 1PX 0.05786 0.29673 0.00656 0.00118 -0.07255 9 1PY 0.56918 0.06191 -0.03706 0.01708 -0.15064 10 1PZ 0.04731 0.29522 -0.00637 0.00453 -0.06976 11 5 H 1S -0.11076 0.31072 0.01455 -0.02073 0.16609 12 6 C 1S 0.14341 0.07209 -0.00629 0.02416 -0.24191 13 1PX -0.05647 0.29665 -0.00669 0.00119 -0.07207 14 1PY 0.56929 -0.06265 -0.03695 -0.01744 0.15078 15 1PZ -0.04739 0.29514 0.00630 0.00464 -0.06965 16 7 H 1S 0.11079 0.31075 -0.01449 -0.02088 0.16611 17 8 C 1S 0.03958 -0.14401 -0.02915 -0.01888 0.14541 18 1PX -0.12971 0.22021 0.00102 0.00919 -0.10873 19 1PY 0.22607 -0.08947 0.00205 -0.04002 0.40408 20 1PZ -0.02700 0.31181 -0.00551 -0.01828 0.07994 21 9 H 1S -0.07525 -0.20585 0.01948 0.03873 -0.28618 22 10 H 1S 0.24690 0.04555 0.02666 -0.02811 0.29815 23 11 C 1S 0.01089 0.00311 0.20529 -0.02413 0.01630 24 1PX -0.00019 -0.01143 -0.06659 -0.17247 -0.00054 25 1PY 0.02357 -0.00179 0.62747 0.02430 -0.01613 26 1PZ 0.00049 -0.00454 0.02790 -0.39914 -0.04777 27 12 H 1S 0.00906 0.00540 0.16369 0.41313 0.02800 28 13 H 1S 0.00326 -0.00747 0.16819 -0.36495 -0.06344 29 14 C 1S -0.01087 0.00309 -0.20505 -0.02577 0.01620 30 1PX 0.00026 -0.01141 0.06961 -0.17188 -0.00049 31 1PY 0.02359 0.00194 0.62752 -0.01835 0.01634 32 1PZ -0.00048 -0.00453 -0.02414 -0.39946 -0.04776 33 15 H 1S -0.00329 -0.00750 -0.16513 -0.36645 -0.06345 34 16 H 1S -0.00907 0.00534 -0.16721 0.41171 0.02799 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.21338 -0.16684 0.39965 -0.00829 0.18653 2 1PX -0.23199 -0.01933 0.04605 0.01076 0.05128 3 1PY -0.03842 0.11582 0.14279 -0.01538 0.36967 4 1PZ -0.34134 -0.15135 0.14476 -0.01115 -0.00783 5 2 H 1S 0.20137 0.31429 -0.32110 -0.00310 -0.02463 6 3 H 1S -0.14860 -0.00142 -0.38457 0.00012 -0.43417 7 4 C 1S -0.35226 0.34011 -0.00612 -0.07383 0.15141 8 1PX -0.24861 -0.13172 -0.05833 0.04259 0.07830 9 1PY -0.03086 -0.05523 -0.03315 -0.00478 -0.28454 10 1PZ -0.17386 -0.15568 -0.08054 0.07044 0.10168 11 5 H 1S 0.04832 -0.39969 -0.05188 0.11434 0.11028 12 6 C 1S 0.35238 -0.34021 -0.00630 0.07385 -0.15142 13 1PX 0.24865 0.13164 -0.05824 -0.04258 -0.07899 14 1PY -0.03149 -0.05544 0.03313 -0.00470 -0.28438 15 1PZ 0.17393 0.15573 -0.08045 -0.07042 -0.10159 16 7 H 1S -0.04832 0.39983 -0.05174 -0.11433 -0.11026 17 8 C 1S -0.21347 0.16673 0.39959 0.00831 -0.18667 18 1PX 0.23211 0.01962 0.04582 -0.01076 -0.05046 19 1PY -0.03907 0.11581 -0.14273 -0.01542 0.36987 20 1PZ 0.34129 0.15113 0.14479 0.01118 0.00770 21 9 H 1S -0.20129 -0.31407 -0.32113 0.00309 0.02472 22 10 H 1S 0.14847 0.00147 -0.38444 -0.00019 0.43434 23 11 C 1S -0.00715 0.08911 0.09920 0.47081 -0.02677 24 1PX -0.01918 0.03853 0.02240 0.13191 0.00493 25 1PY -0.00762 0.02375 -0.06797 0.03082 -0.04028 26 1PZ 0.00283 0.01454 -0.01952 0.06229 0.02910 27 12 H 1S 0.00306 -0.07175 -0.07827 -0.40771 -0.02325 28 13 H 1S 0.00448 -0.03604 -0.10349 -0.25312 0.01883 29 14 C 1S 0.00713 -0.08908 0.09927 -0.47073 0.02679 30 1PX 0.01922 -0.03849 0.02256 -0.13189 -0.00500 31 1PY -0.00768 0.02388 0.06790 0.03126 -0.04023 32 1PZ -0.00266 -0.01453 -0.01963 -0.06233 -0.02909 33 15 H 1S -0.00431 0.03600 -0.10363 0.25299 -0.01881 34 16 H 1S -0.00320 0.07173 -0.07820 0.40769 0.02319 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24461 0.24928 1 1 C 1S 0.09244 -0.00085 0.10183 0.31160 2 1PX -0.12644 0.00479 0.04624 0.02338 3 1PY 0.14335 0.02435 -0.01144 -0.08963 4 1PZ -0.22868 -0.01028 0.05710 0.17359 5 2 H 1S 0.17192 0.01561 -0.12861 -0.38432 6 3 H 1S -0.19919 -0.02459 -0.06161 -0.10416 7 4 C 1S -0.29824 0.01264 0.01768 0.06276 8 1PX 0.06780 0.01017 -0.03863 -0.19787 9 1PY -0.24349 -0.02368 0.01514 0.05228 10 1PZ 0.12829 0.01392 -0.02882 -0.26125 11 5 H 1S 0.39646 0.01083 -0.05159 -0.28372 12 6 C 1S -0.29813 -0.01263 0.01763 -0.06276 13 1PX 0.06836 -0.01045 -0.03848 0.19808 14 1PY 0.24339 -0.02367 -0.01492 0.05188 15 1PZ 0.12813 -0.01407 -0.02856 0.26123 16 7 H 1S 0.39630 -0.01103 -0.05129 0.28375 17 8 C 1S 0.09239 0.00156 0.10162 -0.31173 18 1PX -0.12687 -0.00449 0.04628 -0.02373 19 1PY -0.14314 0.02434 0.01123 -0.08966 20 1PZ -0.22865 0.01054 0.05691 -0.17362 21 9 H 1S 0.17203 -0.01634 -0.12832 0.38449 22 10 H 1S -0.19919 0.02406 -0.06161 0.10422 23 11 C 1S -0.04522 0.10658 -0.35940 0.06490 24 1PX -0.00372 -0.16420 -0.05138 -0.01038 25 1PY 0.03331 0.00638 0.27299 -0.01629 26 1PZ 0.00754 -0.45105 0.04882 0.00108 27 12 H 1S 0.04092 0.27203 0.33058 -0.05607 28 13 H 1S 0.04581 -0.42530 0.37536 -0.05684 29 14 C 1S -0.04516 -0.10854 -0.35897 -0.06468 30 1PX -0.00385 0.16386 -0.05305 0.01037 31 1PY -0.03328 0.00419 -0.27285 -0.01613 32 1PZ 0.00740 0.45128 0.04616 -0.00112 33 15 H 1S 0.04566 0.42730 0.37309 0.05662 34 16 H 1S 0.04096 -0.27017 0.33218 0.05585 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.03122 0.98515 3 1PY 0.03046 -0.00281 1.08813 4 1PZ 0.03544 0.02433 -0.04796 1.07116 5 2 H 1S 0.55216 0.24644 -0.30677 0.70772 0.85080 6 3 H 1S 0.55287 0.07370 0.80664 -0.10565 -0.00635 7 4 C 1S 0.29852 -0.33431 -0.25574 -0.27034 0.00167 8 1PX 0.36438 0.19571 -0.34448 -0.51683 -0.02994 9 1PY 0.23843 -0.30698 -0.06579 -0.18015 -0.00603 10 1PZ 0.25173 -0.62778 -0.12699 0.07688 0.00068 11 5 H 1S -0.01270 0.01420 0.00700 0.02011 0.07758 12 6 C 1S -0.00276 0.00243 0.01311 -0.00891 -0.01653 13 1PX 0.00708 0.00222 -0.01873 0.01477 0.03878 14 1PY -0.00749 0.02567 0.01552 0.00067 -0.01713 15 1PZ -0.01581 0.02077 0.00111 -0.01488 -0.03439 16 7 H 1S 0.03982 -0.05912 -0.02662 -0.02003 0.00759 17 8 C 1S -0.03375 -0.04134 0.02950 0.01849 0.00452 18 1PX -0.04141 -0.22927 0.07252 0.12796 0.00087 19 1PY -0.02940 -0.07191 0.02695 0.04440 0.01640 20 1PZ 0.01851 0.12801 -0.04476 -0.11515 0.00242 21 9 H 1S 0.00452 0.00084 -0.01641 0.00243 0.04885 22 10 H 1S 0.01343 0.01321 -0.00997 -0.00218 0.00060 23 11 C 1S -0.00427 0.00869 0.00407 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0.31146 16 7 H 1S -0.01274 -0.01954 0.00768 0.01994 -0.01000 17 8 C 1S 0.01343 -0.00277 0.00710 0.00747 -0.01580 18 1PX 0.01323 0.00239 0.00220 -0.02563 0.02080 19 1PY 0.00994 -0.01312 0.01879 0.01553 -0.00117 20 1PZ -0.00218 -0.00890 0.01476 -0.00071 -0.01489 21 9 H 1S 0.00060 -0.01653 0.03882 0.01704 -0.03438 22 10 H 1S 0.00219 0.04892 -0.00317 -0.06704 0.00972 23 11 C 1S 0.00903 -0.00624 -0.03930 0.00583 0.02946 24 1PX 0.00547 0.01328 0.21620 -0.02349 -0.17258 25 1PY 0.01366 0.00010 0.02905 -0.00579 -0.02442 26 1PZ -0.00214 -0.00547 -0.08628 0.01120 0.06741 27 12 H 1S -0.00197 0.00204 0.00863 -0.00213 -0.00718 28 13 H 1S -0.00232 0.00161 0.00247 0.00098 -0.00104 29 14 C 1S -0.00498 -0.00181 -0.02102 0.00432 0.02368 30 1PX 0.00256 0.00221 -0.00769 -0.00047 0.01323 31 1PY 0.00106 -0.00068 -0.02388 0.00601 0.02094 32 1PZ -0.00024 0.00571 -0.00271 0.00784 0.00323 33 15 H 1S 0.00619 0.00072 -0.02825 0.00433 0.02081 34 16 H 1S 0.00680 0.00802 -0.03159 0.00799 0.03351 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S -0.01954 1.10056 13 1PX 0.00764 -0.05282 1.00960 14 1PY -0.01995 -0.02893 0.02691 0.99302 15 1PZ -0.01001 -0.03460 0.00528 0.02304 1.05066 16 7 H 1S -0.01510 0.56721 -0.42606 -0.37963 -0.56401 17 8 C 1S 0.03982 0.29854 0.36383 -0.23925 0.25176 18 1PX -0.05910 -0.33376 0.19700 0.30625 -0.62760 19 1PY 0.02674 0.25646 0.34373 -0.06725 0.12844 20 1PZ -0.01999 -0.27032 -0.51656 0.18132 0.07714 21 9 H 1S 0.00759 0.00167 -0.02991 0.00611 0.00067 22 10 H 1S -0.01274 -0.01343 -0.01603 0.00254 -0.00266 23 11 C 1S 0.00346 -0.00181 -0.02102 -0.00426 0.02368 24 1PX -0.00329 0.00221 -0.00768 0.00050 0.01319 25 1PY -0.00006 0.00067 0.02389 0.00596 -0.02098 26 1PZ 0.00160 0.00572 -0.00272 -0.00784 0.00325 27 12 H 1S 0.00247 0.00801 -0.03163 -0.00790 0.03353 28 13 H 1S 0.00308 0.00072 -0.02821 -0.00425 0.02077 29 14 C 1S 0.00421 -0.00624 -0.03931 -0.00574 0.02947 30 1PX -0.02530 0.01330 0.21609 0.02291 -0.17250 31 1PY 0.00145 -0.00014 -0.02954 -0.00576 0.02481 32 1PZ 0.00860 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0.00247 0.00896 0.03438 0.01412 -0.02080 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S -0.00634 0.86533 23 11 C 1S 0.00532 -0.00498 1.11902 24 1PX -0.02228 0.00257 0.01107 1.02282 25 1PY 0.00138 -0.00106 -0.05839 -0.00967 1.02277 26 1PZ 0.01240 -0.00026 -0.00610 0.03904 0.00809 27 12 H 1S 0.00612 0.00682 0.55475 0.38327 -0.39928 28 13 H 1S 0.00104 0.00619 0.55446 -0.14497 -0.39613 29 14 C 1S -0.00850 0.00903 0.30556 -0.07335 0.49440 30 1PX 0.05382 0.00540 -0.07452 0.66177 0.05022 31 1PY -0.00740 -0.01367 -0.49425 -0.05331 -0.64642 32 1PZ -0.01923 -0.00214 0.03010 -0.22477 -0.02007 33 15 H 1S 0.00253 -0.00233 -0.00745 0.01683 -0.01205 34 16 H 1S 0.00585 -0.00197 -0.00971 0.01900 -0.01503 26 27 28 29 30 26 1PZ 1.11570 27 12 H 1S 0.59506 0.86254 28 13 H 1S -0.69521 -0.01060 0.85614 29 14 C 1S 0.03044 -0.00971 -0.00744 1.11901 30 1PX -0.22474 0.01901 0.01683 0.01119 1.02288 31 1PY 0.02009 0.01500 0.01201 0.05837 0.00964 32 1PZ 0.19352 -0.01895 0.00266 -0.00605 0.03898 33 15 H 1S 0.00263 0.07691 -0.02616 0.55445 -0.14383 34 16 H 1S -0.01897 -0.02605 0.07692 0.55474 0.38426 31 32 33 34 31 1PY 1.02274 32 1PZ -0.00823 1.11573 33 15 H 1S 0.39691 -0.69499 0.85613 34 16 H 1S 0.39794 0.59534 -0.01060 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98515 3 1PY 0.00000 0.00000 1.08813 4 1PZ 0.00000 0.00000 0.00000 1.07116 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S 0.00000 1.10057 8 1PX 0.00000 0.00000 1.00952 9 1PY 0.00000 0.00000 0.00000 0.99315 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05071 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 1.10056 13 1PX 0.00000 0.00000 1.00960 14 1PY 0.00000 0.00000 0.00000 0.99302 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05066 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 0.86250 17 8 C 1S 0.00000 1.12398 18 1PX 0.00000 0.00000 0.98523 19 1PY 0.00000 0.00000 0.00000 1.08814 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S 0.00000 0.86533 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02282 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11570 27 12 H 1S 0.00000 0.86254 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02288 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98515 3 1PY 1.08813 4 1PZ 1.07116 5 2 H 1S 0.85080 6 3 H 1S 0.86534 7 4 C 1S 1.10057 8 1PX 1.00952 9 1PY 0.99315 10 1PZ 1.05071 11 5 H 1S 0.86249 12 6 C 1S 1.10056 13 1PX 1.00960 14 1PY 0.99302 15 1PZ 1.05066 16 7 H 1S 0.86250 17 8 C 1S 1.12398 18 1PX 0.98523 19 1PY 1.08814 20 1PZ 1.07116 21 9 H 1S 0.85078 22 10 H 1S 0.86533 23 11 C 1S 1.11902 24 1PX 1.02282 25 1PY 1.02277 26 1PZ 1.11570 27 12 H 1S 0.86254 28 13 H 1S 0.85614 29 14 C 1S 1.11901 30 1PX 1.02288 31 1PY 1.02274 32 1PZ 1.11573 33 15 H 1S 0.85613 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268419 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850797 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865340 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153943 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862493 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153850 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 0.862498 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268504 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850783 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865332 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280320 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862543 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 0.856137 0.000000 0.000000 0.000000 14 C 0.000000 4.280360 0.000000 0.000000 15 H 0.000000 0.000000 0.856132 0.000000 16 H 0.000000 0.000000 0.000000 0.862549 Mulliken charges: 1 1 C -0.268419 2 H 0.149203 3 H 0.134660 4 C -0.153943 5 H 0.137507 6 C -0.153850 7 H 0.137502 8 C -0.268504 9 H 0.149217 10 H 0.134668 11 C -0.280320 12 H 0.137457 13 H 0.143863 14 C -0.280360 15 H 0.143868 16 H 0.137451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015444 4 C -0.016435 6 C -0.016348 8 C 0.015381 11 C 0.001000 14 C 0.000958 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0005 Z= 0.1477 Tot= 0.5517 N-N= 1.440470984383D+02 E-N=-2.461441035263D+02 KE=-2.102704694961D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057666 -1.075211 2 O -0.952666 -0.971427 3 O -0.926213 -0.941256 4 O -0.805968 -0.818327 5 O -0.751850 -0.777570 6 O -0.656493 -0.680201 7 O -0.619267 -0.613092 8 O -0.588269 -0.586497 9 O -0.530482 -0.499584 10 O -0.512341 -0.489801 11 O -0.501747 -0.505149 12 O -0.462269 -0.453803 13 O -0.461056 -0.480600 14 O -0.440237 -0.447722 15 O -0.429254 -0.457700 16 O -0.327549 -0.360854 17 O -0.325337 -0.354729 18 V 0.017313 -0.260071 19 V 0.030665 -0.254560 20 V 0.098255 -0.218325 21 V 0.184944 -0.168039 22 V 0.193652 -0.188132 23 V 0.209691 -0.151709 24 V 0.210100 -0.237058 25 V 0.216288 -0.211606 26 V 0.218222 -0.178904 27 V 0.224916 -0.243693 28 V 0.229008 -0.244547 29 V 0.234948 -0.245868 30 V 0.238250 -0.189013 31 V 0.239725 -0.207087 32 V 0.244456 -0.201742 33 V 0.244613 -0.228606 34 V 0.249276 -0.209645 Total kinetic energy from orbitals=-2.102704694961D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RPM6|ZDO|C6H10|HJT14|06-Dec-2016|0| |# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||optimisation of sem optimised 42 cycloaddition TS us ing sem pm6||0,1|C,-0.3845757216,1.4110679078,0.5056440194|H,-0.079796 5106,1.0402915429,1.4793328853|H,-0.2673666014,2.4812266802,0.39805452 29|C,-1.2586186798,0.7083776758,-0.2981640739|H,-1.835721226,1.2270110 267,-1.063244223|C,-1.2619114435,-0.702716543,-0.2981679525|H,-1.84160 757,-1.2186666383,-1.063102423|C,-0.3909796302,-1.4094307488,0.5054505 317|H,-0.0839836381,-1.0399848911,1.4789372461|H,-0.2786965466,-2.4801 140062,0.3978877595|C,1.4544341365,-0.6940361125,-0.2396770671|H,1.972 6106755,-1.2517377393,0.5303188388|H,1.2985930417,-1.2455321828,-1.159 00268|C,1.4576881808,0.6877373598,-0.2390942251|H,1.3047036119,1.24074 6801,-1.157997358|H,1.9785659213,1.2422578679,0.5313851987||Version=EM 64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=7.365e-009|RMSF=1.843e-005| Dipole=0.2085353,-0.0004514,0.0602634|PG=C01 [X(C6H10)]||@ YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES. Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 06 17:47:44 2016. 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: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\Exercise1\42cycloaddition_TS_opt_fre_sem_pm6.chk" --------------------------------------------------------------- optimisation of sem optimised 42 cycloaddition TS using sem pm6 --------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3845757216,1.4110679078,0.5056440194 H,0,-0.0797965106,1.0402915429,1.4793328853 H,0,-0.2673666014,2.4812266802,0.3980545229 C,0,-1.2586186798,0.7083776758,-0.2981640739 H,0,-1.835721226,1.2270110267,-1.063244223 C,0,-1.2619114435,-0.702716543,-0.2981679525 H,0,-1.84160757,-1.2186666383,-1.063102423 C,0,-0.3909796302,-1.4094307488,0.5054505317 H,0,-0.0839836381,-1.0399848911,1.4789372461 H,0,-0.2786965466,-2.4801140062,0.3978877595 C,0,1.4544341365,-0.6940361125,-0.2396770671 H,0,1.9726106755,-1.2517377393,0.5303188388 H,0,1.2985930417,-1.2455321828,-1.15900268 C,0,1.4576881808,0.6877373598,-0.2390942251 H,0,1.3047036119,1.240746801,-1.157997358 H,0,1.9785659213,1.2422578679,0.5313851987 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.3326 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0855 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.1148 calculate D2E/DX2 analytically ! ! R13 R(9,11) 2.3324 calculate D2E/DX2 analytically ! ! R14 R(9,12) 2.2747 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.367 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7644 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.9593 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 102.06 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 99.9331 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.1406 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 120.7138 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 118.3409 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 118.3421 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 120.7118 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 120.1416 calculate D2E/DX2 analytically ! ! A12 A(6,8,9) 121.7691 calculate D2E/DX2 analytically ! ! A13 A(6,8,10) 120.9629 calculate D2E/DX2 analytically ! ! A14 A(6,8,11) 99.9232 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 113.3661 calculate D2E/DX2 analytically ! ! A16 A(10,8,11) 102.0739 calculate D2E/DX2 analytically ! ! A17 A(8,9,12) 81.3746 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 89.5879 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 90.0722 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.8878 calculate D2E/DX2 analytically ! ! A21 A(9,11,13) 117.0589 calculate D2E/DX2 analytically ! ! A22 A(9,11,14) 98.6018 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2115 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.9061 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.6487 calculate D2E/DX2 analytically ! ! A26 A(1,14,11) 109.8861 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 90.0624 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 89.6168 calculate D2E/DX2 analytically ! ! A29 A(2,14,11) 98.621 calculate D2E/DX2 analytically ! ! A30 A(2,14,15) 117.0421 calculate D2E/DX2 analytically ! ! A31 A(2,14,16) 73.4689 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.6491 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.9007 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2095 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 156.9754 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -33.467 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.709 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 170.2666 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -109.9258 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 59.6317 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,11) -176.8982 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,15) -54.0443 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,16) 60.1653 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,11) -52.0462 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) 70.8078 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) -174.9826 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) -169.7555 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) -0.0124 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) -0.0139 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) 169.7292 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,9) 33.4477 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,10) -170.2648 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,11) -59.6183 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) -156.9932 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) -0.7057 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,11) 109.9408 calculate D2E/DX2 analytically ! ! D23 D(6,8,9,12) -122.7273 calculate D2E/DX2 analytically ! ! D24 D(10,8,9,12) 79.3371 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) 175.0243 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,13) -70.7641 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,14) 52.094 calculate D2E/DX2 analytically ! ! D28 D(10,8,11,12) -60.1184 calculate D2E/DX2 analytically ! ! D29 D(10,8,11,13) 54.0932 calculate D2E/DX2 analytically ! ! D30 D(10,8,11,14) 176.9512 calculate D2E/DX2 analytically ! ! D31 D(8,9,11,12) -123.3312 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,1) -0.0292 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,2) 26.1493 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) -102.485 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) 101.9879 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,1) -26.1996 calculate D2E/DX2 analytically ! ! D37 D(9,11,14,2) -0.0212 calculate D2E/DX2 analytically ! ! D38 D(9,11,14,15) -128.6554 calculate D2E/DX2 analytically ! ! D39 D(9,11,14,16) 75.8174 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,1) -102.0134 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,2) -75.8349 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 155.5308 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.0037 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,1) 102.4399 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,2) 128.6183 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.0159 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -155.5431 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 -0.384576 1.411068 0.505644 2 1 0 -0.079797 1.040292 1.479333 3 1 0 -0.267367 2.481227 0.398055 4 6 0 -1.258619 0.708378 -0.298164 5 1 0 -1.835721 1.227011 -1.063244 6 6 0 -1.261911 -0.702717 -0.298168 7 1 0 -1.841608 -1.218667 -1.063102 8 6 0 -0.390980 -1.409431 0.505451 9 1 0 -0.083984 -1.039985 1.478937 10 1 0 -0.278697 -2.480114 0.397888 11 6 0 1.454434 -0.694036 -0.239677 12 1 0 1.972611 -1.251738 0.530319 13 1 0 1.298593 -1.245532 -1.159003 14 6 0 1.457688 0.687737 -0.239094 15 1 0 1.304704 1.240747 -1.157997 16 1 0 1.978566 1.242258 0.531385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085558 0.000000 3 H 1.081921 1.811254 0.000000 4 C 1.379794 2.158537 2.147160 0.000000 5 H 2.145020 3.095615 2.483584 1.089668 0.000000 6 C 2.425679 2.755900 3.407542 1.411098 2.153706 7 H 3.391078 3.830254 4.278133 2.153719 2.445685 8 C 2.820506 2.654510 3.894102 2.425635 3.391004 9 H 2.654301 2.080281 3.687935 2.755835 3.830214 10 H 3.894113 3.688135 4.961354 3.407523 4.278085 11 C 2.892909 2.883878 3.667914 3.054642 3.897923 12 H 3.556328 3.219690 4.355458 3.869015 4.815291 13 H 3.558318 3.753100 4.331904 3.331387 3.993315 14 C 2.114658 2.332626 2.568731 2.717027 3.437526 15 H 2.377052 2.985387 2.536039 2.755604 3.141884 16 H 2.369303 2.275138 2.568469 3.384161 4.134231 6 7 8 9 10 6 C 0.000000 7 H 1.089668 0.000000 8 C 1.379772 2.145011 0.000000 9 H 2.158557 3.095664 1.085547 0.000000 10 H 2.147172 2.483633 1.081915 1.811230 0.000000 11 C 2.716989 3.437609 2.114842 2.332390 2.569106 12 H 3.383777 4.133805 2.368975 2.274708 2.568040 13 H 2.755335 3.141780 2.377377 2.985380 2.536916 14 C 3.055008 3.898553 2.893101 2.883298 3.668250 15 H 3.332247 3.994621 3.558910 3.752814 4.332752 16 H 3.869338 4.815835 3.556244 3.218788 4.355354 11 12 13 14 15 11 C 0.000000 12 H 1.082789 0.000000 13 H 1.083325 1.818831 0.000000 14 C 1.381777 2.149117 2.146875 0.000000 15 H 2.146885 3.083665 2.486287 1.083331 0.000000 16 H 2.149066 2.494003 3.083646 1.082795 1.818820 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 -0.378022 1.410648 0.509652 2 1 0 -0.062871 1.040315 1.480202 3 1 0 -0.263142 2.480930 0.400777 4 6 0 -1.259443 0.706884 -0.285109 5 1 0 -1.844936 1.224784 -1.044288 6 6 0 -1.261124 -0.704213 -0.284959 7 1 0 -1.848029 -1.220899 -1.043877 8 6 0 -0.381208 -1.409856 0.509765 9 1 0 -0.064688 -1.039965 1.480028 10 1 0 -0.268810 -2.480421 0.401151 11 6 0 1.455666 -0.692429 -0.254270 12 1 0 1.982331 -1.249465 0.510430 13 1 0 1.291054 -1.244192 -1.171906 14 6 0 1.457348 0.689347 -0.253839 15 1 0 1.294337 1.242092 -1.171176 16 1 0 1.985450 1.244536 0.511222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992219 3.8660886 2.4555979 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.714358185170 2.665739204916 0.963102153738 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 -0.118809598136 1.965909726796 2.797176890359 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 -0.497265866704 4.688277725890 0.757358324955 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 -2.380001460891 1.335816416327 -0.538778594419 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 -3.486423958569 2.314506322299 -1.973418052091 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 -2.383179793043 -1.330770555636 -0.538494033690 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 -3.492268697295 -2.307164306844 -1.972640736593 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 -0.720378894842 -2.664241160386 0.963316528161 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 -0.122242044290 -1.965249535885 2.796846690002 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 -0.507976471972 -4.687315731264 0.758064693397 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 2.750809715520 -1.308501624403 -0.480501195144 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.746063439896 -2.361145924028 0.964573105497 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.439739193453 -2.351182328229 -2.214580828053 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 2.753989326292 1.302677225780 -0.479686240138 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.445942239959 2.347214317812 -2.213201413365 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 3.751957516457 2.351832693862 0.966069614842 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 144.0470984383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\Exercise1\42cycloaddition_TS_opt_fre_sem_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.112860211112 A.U. after 2 cycles NFock= 1 Conv=0.26D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.52D-07 Max=1.96D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.26D-08 Max=3.62D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.60D-09 Max=8.74D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.34935 -0.08921 0.47061 0.36866 -0.04136 2 1PX -0.04156 0.11789 -0.05603 0.05857 0.16482 3 1PY -0.09841 0.03970 0.01118 0.08487 0.02291 4 1PZ -0.05783 0.03547 -0.05756 0.12102 0.05071 5 2 H 1S 0.16154 -0.00770 0.17525 0.23628 0.03397 6 3 H 1S 0.12145 -0.01623 0.22682 0.21650 0.00735 7 4 C 1S 0.42075 -0.30401 0.28789 -0.26961 -0.18321 8 1PX 0.08910 0.01595 0.08334 0.15012 0.01585 9 1PY -0.06862 0.06948 0.20455 0.20376 -0.12119 10 1PZ 0.05900 -0.01160 0.06468 0.17735 -0.00871 11 5 H 1S 0.13871 -0.12362 0.13521 -0.18305 -0.11911 12 6 C 1S 0.42076 -0.30412 -0.28777 -0.26959 0.18326 13 1PX 0.08928 0.01575 -0.08289 0.14967 -0.01619 14 1PY 0.06841 -0.06943 0.20475 -0.20410 -0.12115 15 1PZ 0.05898 -0.01161 -0.06469 0.17738 0.00870 16 7 H 1S 0.13871 -0.12367 -0.13516 -0.18304 0.11916 17 8 C 1S 0.34937 -0.08939 -0.47055 0.36870 0.04133 18 1PX -0.04135 0.11781 0.05600 0.05841 -0.16479 19 1PY 0.09851 -0.03995 0.01106 -0.08499 0.02324 20 1PZ -0.05784 0.03550 0.05755 0.12102 -0.05071 21 9 H 1S 0.16157 -0.00773 -0.17523 0.23630 -0.03403 22 10 H 1S 0.12145 -0.01633 -0.22679 0.21653 -0.00734 23 11 C 1S 0.27705 0.50614 -0.11946 -0.12811 -0.40898 24 1PX -0.04586 0.04500 0.03290 -0.05747 -0.03656 25 1PY 0.06290 0.14397 0.08511 -0.08309 0.27847 26 1PZ 0.01260 -0.00504 -0.01093 0.06220 0.00325 27 12 H 1S 0.11323 0.21066 -0.07941 -0.01905 -0.28970 28 13 H 1S 0.11893 0.19660 -0.08211 -0.05948 -0.27192 29 14 C 1S 0.27704 0.50619 0.11928 -0.12804 0.40900 30 1PX -0.04601 0.04464 -0.03275 -0.05729 0.03728 31 1PY -0.06281 -0.14404 0.08524 0.08324 0.27837 32 1PZ 0.01254 -0.00513 0.01093 0.06222 -0.00310 33 15 H 1S 0.11893 0.19664 0.08207 -0.05941 0.27194 34 16 H 1S 0.11321 0.21070 0.07929 -0.01905 0.28969 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S -0.23982 -0.06010 -0.00918 -0.00426 0.02883 2 1PX -0.14999 0.01513 0.08321 0.24103 0.00975 3 1PY -0.11903 -0.34622 0.09868 0.04793 0.04868 4 1PZ -0.25299 0.15542 0.15886 0.30672 0.14797 5 2 H 1S -0.24391 0.14810 0.10467 0.23679 0.10545 6 3 H 1S -0.18744 -0.26312 0.05775 0.03528 0.03365 7 4 C 1S 0.28061 -0.00139 0.02503 -0.01991 -0.01974 8 1PX -0.07026 0.12986 -0.20769 -0.18678 -0.14011 9 1PY 0.16666 -0.29739 -0.03776 -0.28591 0.05538 10 1PZ -0.11744 0.23166 -0.13232 -0.16014 -0.07068 11 5 H 1S 0.25961 -0.24392 0.13829 0.04722 0.10210 12 6 C 1S -0.28057 -0.00135 0.02508 -0.01989 -0.01980 13 1PX 0.07066 0.13057 -0.20766 -0.18609 -0.14050 14 1PY 0.16659 0.29710 0.03820 0.28631 -0.05509 15 1PZ 0.11735 0.23155 -0.13241 -0.16015 -0.07095 16 7 H 1S -0.25959 -0.24387 0.13840 0.04720 0.10234 17 8 C 1S 0.23980 -0.06014 -0.00929 -0.00421 0.02875 18 1PX 0.14983 0.01595 0.08309 0.24099 0.00979 19 1PY -0.11931 0.34623 -0.09886 -0.04835 -0.04939 20 1PZ 0.25300 0.15530 0.15872 0.30672 0.14786 21 9 H 1S 0.24391 0.14806 0.10456 0.23685 0.10519 22 10 H 1S 0.18743 -0.26315 0.05774 0.03525 0.03416 23 11 C 1S -0.14385 -0.01038 -0.00304 -0.02077 0.02205 24 1PX -0.03167 -0.00547 0.20015 -0.11017 -0.11496 25 1PY 0.09374 0.09566 -0.04507 -0.19065 0.56153 26 1PZ 0.04983 0.13634 0.42613 -0.22203 -0.02981 27 12 H 1S -0.07764 0.02117 0.28216 -0.07454 -0.25524 28 13 H 1S -0.12483 -0.11915 -0.24207 0.19873 -0.17001 29 14 C 1S 0.14383 -0.01034 -0.00306 -0.02076 0.02207 30 1PX 0.03199 -0.00568 0.20022 -0.10969 -0.11637 31 1PY 0.09364 -0.09570 0.04430 0.19108 -0.56123 32 1PZ -0.04962 0.13633 0.42617 -0.22195 -0.03007 33 15 H 1S 0.12471 -0.11917 -0.24207 0.19876 -0.17008 34 16 H 1S 0.07771 0.02126 0.28215 -0.07457 -0.25518 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 1 1 C 1S -0.05073 0.00715 0.05266 0.00573 -0.01051 2 1PX 0.08811 0.31274 -0.11434 -0.07367 0.10605 3 1PY 0.48462 0.04573 0.01146 0.33001 -0.05723 4 1PZ -0.11758 -0.22681 -0.29428 -0.03727 0.23683 5 2 H 1S -0.18663 -0.09153 -0.20031 -0.15840 0.18465 6 3 H 1S 0.34737 0.08484 0.05367 0.26971 -0.06274 7 4 C 1S -0.06369 -0.02321 -0.06552 0.04697 0.02028 8 1PX -0.14281 0.28499 0.25057 -0.04283 -0.14716 9 1PY 0.00423 -0.18505 -0.02542 -0.38710 -0.00507 10 1PZ -0.20149 -0.27580 0.20722 0.19827 -0.13774 11 5 H 1S 0.12704 -0.05491 -0.27253 -0.22239 0.16207 12 6 C 1S 0.06364 -0.02300 0.06563 0.04694 -0.02032 13 1PX 0.14282 0.28441 -0.25170 -0.04166 0.14727 14 1PY 0.00388 0.18421 -0.02539 0.38724 -0.00570 15 1PZ 0.20117 -0.27673 -0.20608 0.19839 0.13749 16 7 H 1S -0.12688 -0.05388 0.27263 -0.22262 -0.16188 17 8 C 1S 0.05077 0.00687 -0.05270 0.00576 0.01049 18 1PX -0.08676 0.31296 0.11339 -0.07459 -0.10615 19 1PY 0.48479 -0.04678 0.01139 -0.32983 -0.05669 20 1PZ 0.11757 -0.22594 0.29495 -0.03746 -0.23677 21 9 H 1S 0.18673 -0.09094 0.20053 -0.15863 -0.18449 22 10 H 1S -0.34731 0.08485 -0.05391 0.26972 0.06245 23 11 C 1S 0.02234 -0.01009 -0.00110 0.00361 0.00035 24 1PX 0.00009 -0.30298 0.11973 0.16850 0.15850 25 1PY -0.00310 0.03455 0.00156 0.10840 -0.00129 26 1PZ 0.04559 0.19002 0.26960 -0.04905 0.37569 27 12 H 1S 0.03479 -0.02466 0.20554 -0.00872 0.28234 28 13 H 1S -0.02470 -0.09202 -0.19973 -0.03143 -0.27937 29 14 C 1S -0.02234 -0.01004 0.00112 0.00357 -0.00034 30 1PX -0.00043 -0.30354 -0.11862 0.16813 -0.15856 31 1PY -0.00393 -0.03391 0.00213 -0.10880 -0.00067 32 1PZ -0.04539 0.18912 -0.27026 -0.04937 -0.37569 33 15 H 1S 0.02431 -0.09139 0.20003 -0.03123 0.27936 34 16 H 1S -0.03514 -0.02535 -0.20545 -0.00893 -0.28237 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S -0.05720 0.04491 0.08126 0.01828 -0.04927 2 1PX -0.46751 0.03854 0.47965 -0.02980 -0.34790 3 1PY 0.16029 -0.03944 -0.14522 -0.00651 0.09863 4 1PZ 0.26473 0.04059 -0.28365 0.02129 0.17995 5 2 H 1S -0.00590 0.09709 -0.01208 0.07274 0.01731 6 3 H 1S 0.04123 -0.00900 -0.00710 0.00187 -0.02127 7 4 C 1S -0.00052 -0.00639 0.00427 -0.01678 -0.05367 8 1PX -0.20413 0.34324 -0.22917 0.34338 0.30375 9 1PY 0.03539 -0.02253 0.04764 -0.00969 -0.00331 10 1PZ 0.25198 -0.29840 0.20928 -0.29226 -0.29854 11 5 H 1S -0.05367 0.00701 0.03353 0.01103 0.00103 12 6 C 1S 0.00042 -0.00637 0.00424 0.01677 0.05368 13 1PX 0.20910 0.34018 -0.22867 -0.34376 -0.30365 14 1PY 0.03515 0.02113 -0.04704 -0.00889 -0.00252 15 1PZ -0.25629 -0.29482 0.20887 0.29272 0.29860 16 7 H 1S 0.05373 0.00631 0.03352 -0.01093 -0.00102 17 8 C 1S 0.05781 0.04405 0.08127 -0.01815 0.04919 18 1PX 0.46836 0.03198 0.47988 0.03070 0.34798 19 1PY 0.15969 0.03710 0.14405 -0.00634 0.09770 20 1PZ -0.26437 0.04442 -0.28387 -0.02183 -0.18003 21 9 H 1S 0.00731 0.09701 -0.01191 -0.07275 -0.01728 22 10 H 1S -0.04135 -0.00845 -0.00710 -0.00184 0.02126 23 11 C 1S -0.02613 -0.07489 -0.04540 0.07001 -0.05842 24 1PX -0.21447 0.47903 0.21460 -0.48712 0.34848 25 1PY 0.02371 0.09925 0.04195 -0.06966 0.05587 26 1PZ 0.10761 -0.18660 -0.09105 0.19696 -0.14646 27 12 H 1S -0.05226 -0.00975 -0.04853 -0.04307 -0.00081 28 13 H 1S -0.07581 -0.02295 -0.04269 -0.03128 0.00192 29 14 C 1S 0.02505 -0.07529 -0.04528 -0.07014 0.05847 30 1PX 0.22132 0.47568 0.21353 0.48731 -0.34845 31 1PY 0.02174 -0.10065 -0.04231 -0.07084 0.05667 32 1PZ -0.11029 -0.18503 -0.09061 -0.19710 0.14646 33 15 H 1S 0.07552 -0.02405 -0.04280 0.03124 -0.00192 34 16 H 1S 0.05206 -0.01044 -0.04856 0.04299 0.00082 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19365 0.20969 0.21010 0.21629 1 1 C 1S -0.03957 -0.14403 0.02929 -0.01853 0.14553 2 1PX 0.13029 0.22036 -0.00110 0.00921 -0.10986 3 1PY 0.22578 0.08902 0.00181 0.04004 -0.40385 4 1PZ 0.02704 0.31192 0.00558 -0.01836 0.07988 5 2 H 1S 0.07519 -0.20590 -0.01969 0.03863 -0.28610 6 3 H 1S -0.24691 0.04560 -0.02651 -0.02841 0.29809 7 4 C 1S -0.14340 0.07222 0.00616 0.02410 -0.24208 8 1PX 0.05786 0.29673 0.00656 0.00118 -0.07255 9 1PY 0.56918 0.06191 -0.03706 0.01708 -0.15064 10 1PZ 0.04731 0.29522 -0.00637 0.00453 -0.06976 11 5 H 1S -0.11076 0.31072 0.01455 -0.02073 0.16609 12 6 C 1S 0.14341 0.07209 -0.00629 0.02416 -0.24191 13 1PX -0.05647 0.29665 -0.00669 0.00119 -0.07207 14 1PY 0.56929 -0.06265 -0.03695 -0.01744 0.15078 15 1PZ -0.04739 0.29514 0.00630 0.00464 -0.06965 16 7 H 1S 0.11079 0.31075 -0.01449 -0.02088 0.16611 17 8 C 1S 0.03958 -0.14401 -0.02915 -0.01888 0.14541 18 1PX -0.12971 0.22021 0.00102 0.00919 -0.10873 19 1PY 0.22607 -0.08947 0.00205 -0.04002 0.40408 20 1PZ -0.02700 0.31181 -0.00551 -0.01828 0.07994 21 9 H 1S -0.07525 -0.20585 0.01948 0.03873 -0.28618 22 10 H 1S 0.24690 0.04555 0.02666 -0.02811 0.29815 23 11 C 1S 0.01089 0.00311 0.20529 -0.02413 0.01630 24 1PX -0.00019 -0.01143 -0.06659 -0.17247 -0.00054 25 1PY 0.02357 -0.00179 0.62747 0.02430 -0.01613 26 1PZ 0.00049 -0.00454 0.02790 -0.39914 -0.04777 27 12 H 1S 0.00906 0.00540 0.16369 0.41313 0.02800 28 13 H 1S 0.00326 -0.00747 0.16819 -0.36495 -0.06344 29 14 C 1S -0.01087 0.00309 -0.20505 -0.02577 0.01620 30 1PX 0.00026 -0.01141 0.06961 -0.17188 -0.00049 31 1PY 0.02359 0.00194 0.62752 -0.01835 0.01634 32 1PZ -0.00048 -0.00453 -0.02414 -0.39946 -0.04776 33 15 H 1S -0.00329 -0.00750 -0.16513 -0.36645 -0.06345 34 16 H 1S -0.00907 0.00534 -0.16721 0.41171 0.02799 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.21338 -0.16684 0.39965 -0.00829 0.18653 2 1PX -0.23199 -0.01933 0.04605 0.01076 0.05128 3 1PY -0.03842 0.11582 0.14279 -0.01538 0.36967 4 1PZ -0.34134 -0.15135 0.14476 -0.01115 -0.00783 5 2 H 1S 0.20137 0.31429 -0.32110 -0.00310 -0.02463 6 3 H 1S -0.14860 -0.00142 -0.38457 0.00012 -0.43417 7 4 C 1S -0.35226 0.34011 -0.00612 -0.07383 0.15141 8 1PX -0.24861 -0.13172 -0.05833 0.04259 0.07830 9 1PY -0.03086 -0.05523 -0.03315 -0.00478 -0.28454 10 1PZ -0.17386 -0.15568 -0.08054 0.07044 0.10168 11 5 H 1S 0.04832 -0.39969 -0.05188 0.11434 0.11028 12 6 C 1S 0.35238 -0.34021 -0.00630 0.07385 -0.15142 13 1PX 0.24865 0.13164 -0.05824 -0.04258 -0.07899 14 1PY -0.03149 -0.05544 0.03313 -0.00470 -0.28438 15 1PZ 0.17393 0.15573 -0.08045 -0.07042 -0.10159 16 7 H 1S -0.04832 0.39983 -0.05174 -0.11433 -0.11026 17 8 C 1S -0.21347 0.16673 0.39959 0.00831 -0.18667 18 1PX 0.23211 0.01962 0.04582 -0.01076 -0.05046 19 1PY -0.03907 0.11581 -0.14273 -0.01542 0.36987 20 1PZ 0.34129 0.15113 0.14479 0.01118 0.00770 21 9 H 1S -0.20129 -0.31407 -0.32113 0.00309 0.02472 22 10 H 1S 0.14847 0.00147 -0.38444 -0.00019 0.43434 23 11 C 1S -0.00715 0.08911 0.09920 0.47081 -0.02677 24 1PX -0.01918 0.03853 0.02240 0.13191 0.00493 25 1PY -0.00762 0.02375 -0.06797 0.03082 -0.04028 26 1PZ 0.00283 0.01454 -0.01952 0.06229 0.02910 27 12 H 1S 0.00306 -0.07175 -0.07827 -0.40771 -0.02325 28 13 H 1S 0.00448 -0.03604 -0.10349 -0.25312 0.01883 29 14 C 1S 0.00713 -0.08908 0.09927 -0.47073 0.02679 30 1PX 0.01922 -0.03849 0.02256 -0.13189 -0.00500 31 1PY -0.00768 0.02388 0.06790 0.03126 -0.04023 32 1PZ -0.00266 -0.01453 -0.01963 -0.06233 -0.02909 33 15 H 1S -0.00431 0.03600 -0.10363 0.25299 -0.01881 34 16 H 1S -0.00320 0.07173 -0.07820 0.40769 0.02319 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24461 0.24928 1 1 C 1S 0.09244 -0.00085 0.10183 0.31160 2 1PX -0.12644 0.00479 0.04624 0.02338 3 1PY 0.14335 0.02435 -0.01144 -0.08963 4 1PZ -0.22868 -0.01028 0.05710 0.17359 5 2 H 1S 0.17192 0.01561 -0.12861 -0.38432 6 3 H 1S -0.19919 -0.02458 -0.06161 -0.10416 7 4 C 1S -0.29824 0.01264 0.01769 0.06276 8 1PX 0.06780 0.01017 -0.03863 -0.19787 9 1PY -0.24349 -0.02368 0.01514 0.05228 10 1PZ 0.12829 0.01392 -0.02882 -0.26125 11 5 H 1S 0.39646 0.01083 -0.05159 -0.28372 12 6 C 1S -0.29813 -0.01263 0.01763 -0.06276 13 1PX 0.06836 -0.01045 -0.03848 0.19808 14 1PY 0.24339 -0.02367 -0.01492 0.05188 15 1PZ 0.12813 -0.01407 -0.02856 0.26123 16 7 H 1S 0.39630 -0.01103 -0.05129 0.28375 17 8 C 1S 0.09239 0.00156 0.10162 -0.31173 18 1PX -0.12687 -0.00449 0.04628 -0.02373 19 1PY -0.14314 0.02434 0.01123 -0.08966 20 1PZ -0.22865 0.01054 0.05691 -0.17362 21 9 H 1S 0.17203 -0.01634 -0.12832 0.38449 22 10 H 1S -0.19919 0.02406 -0.06161 0.10422 23 11 C 1S -0.04522 0.10658 -0.35940 0.06490 24 1PX -0.00372 -0.16420 -0.05138 -0.01038 25 1PY 0.03331 0.00638 0.27299 -0.01629 26 1PZ 0.00754 -0.45105 0.04881 0.00108 27 12 H 1S 0.04092 0.27203 0.33059 -0.05607 28 13 H 1S 0.04581 -0.42531 0.37536 -0.05684 29 14 C 1S -0.04516 -0.10854 -0.35897 -0.06468 30 1PX -0.00385 0.16386 -0.05304 0.01037 31 1PY -0.03328 0.00420 -0.27285 -0.01613 32 1PZ 0.00740 0.45128 0.04616 -0.00112 33 15 H 1S 0.04566 0.42730 0.37309 0.05662 34 16 H 1S 0.04096 -0.27017 0.33218 0.05585 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.03122 0.98515 3 1PY 0.03046 -0.00281 1.08813 4 1PZ 0.03544 0.02433 -0.04796 1.07116 5 2 H 1S 0.55216 0.24644 -0.30677 0.70772 0.85080 6 3 H 1S 0.55287 0.07370 0.80664 -0.10565 -0.00635 7 4 C 1S 0.29852 -0.33431 -0.25574 -0.27034 0.00167 8 1PX 0.36438 0.19571 -0.34448 -0.51683 -0.02994 9 1PY 0.23843 -0.30698 -0.06579 -0.18015 -0.00603 10 1PZ 0.25173 -0.62778 -0.12699 0.07688 0.00068 11 5 H 1S -0.01270 0.01420 0.00700 0.02011 0.07758 12 6 C 1S -0.00276 0.00243 0.01311 -0.00891 -0.01653 13 1PX 0.00708 0.00222 -0.01873 0.01477 0.03878 14 1PY -0.00749 0.02567 0.01552 0.00067 -0.01713 15 1PZ -0.01581 0.02077 0.00111 -0.01488 -0.03439 16 7 H 1S 0.03982 -0.05912 -0.02662 -0.02003 0.00759 17 8 C 1S -0.03375 -0.04134 0.02950 0.01849 0.00452 18 1PX -0.04141 -0.22927 0.07252 0.12796 0.00087 19 1PY -0.02940 -0.07191 0.02695 0.04440 0.01640 20 1PZ 0.01851 0.12801 -0.04476 -0.11515 0.00242 21 9 H 1S 0.00452 0.00084 -0.01641 0.00243 0.04885 22 10 H 1S 0.01343 0.01321 -0.00997 -0.00218 0.00060 23 11 C 1S -0.00427 0.00869 0.00407 -0.01254 -0.00850 24 1PX 0.03246 0.00862 -0.00737 0.01820 0.05386 25 1PY 0.00088 -0.02249 0.01021 0.01453 0.00728 26 1PZ -0.01398 -0.00302 0.00282 -0.00980 -0.01925 27 12 H 1S 0.00897 0.03439 -0.01422 -0.02080 0.00584 28 13 H 1S 0.00881 0.03336 -0.01344 -0.01840 0.00253 29 14 C 1S 0.01372 0.10893 -0.04837 -0.06668 0.00532 30 1PX -0.13450 -0.39949 0.14949 0.22187 -0.02225 31 1PY 0.01957 0.08619 -0.01759 -0.05013 -0.00132 32 1PZ 0.04803 0.17369 -0.05813 -0.09423 0.01236 33 15 H 1S 0.00668 0.01392 -0.00274 -0.01082 0.00104 34 16 H 1S -0.00044 0.02489 -0.00042 -0.01253 0.00610 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S -0.01343 1.10057 8 1PX -0.01605 -0.05275 1.00952 9 1PY -0.00250 0.02905 -0.02695 0.99315 10 1PZ -0.00266 -0.03461 0.00519 -0.02304 1.05071 11 5 H 1S -0.01991 0.56720 -0.42503 0.38051 -0.56418 12 6 C 1S 0.04892 0.28490 -0.01716 -0.48754 0.03094 13 1PX -0.00299 -0.01600 0.36971 0.01234 -0.24234 14 1PY 0.06705 0.48759 -0.01482 -0.64804 0.01692 15 1PZ 0.00970 0.03084 -0.24244 -0.01612 0.31146 16 7 H 1S -0.01274 -0.01954 0.00768 0.01994 -0.01000 17 8 C 1S 0.01343 -0.00277 0.00710 0.00747 -0.01580 18 1PX 0.01323 0.00239 0.00220 -0.02563 0.02080 19 1PY 0.00994 -0.01312 0.01879 0.01553 -0.00117 20 1PZ -0.00218 -0.00890 0.01476 -0.00071 -0.01489 21 9 H 1S 0.00060 -0.01653 0.03882 0.01704 -0.03438 22 10 H 1S 0.00219 0.04892 -0.00317 -0.06704 0.00972 23 11 C 1S 0.00903 -0.00624 -0.03930 0.00583 0.02946 24 1PX 0.00547 0.01328 0.21620 -0.02349 -0.17258 25 1PY 0.01366 0.00010 0.02905 -0.00579 -0.02442 26 1PZ -0.00214 -0.00547 -0.08628 0.01120 0.06741 27 12 H 1S -0.00197 0.00204 0.00863 -0.00213 -0.00718 28 13 H 1S -0.00232 0.00161 0.00247 0.00098 -0.00104 29 14 C 1S -0.00498 -0.00181 -0.02102 0.00432 0.02368 30 1PX 0.00256 0.00221 -0.00769 -0.00047 0.01323 31 1PY 0.00106 -0.00068 -0.02388 0.00601 0.02094 32 1PZ -0.00024 0.00571 -0.00271 0.00784 0.00323 33 15 H 1S 0.00619 0.00072 -0.02825 0.00433 0.02081 34 16 H 1S 0.00680 0.00802 -0.03159 0.00799 0.03351 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S -0.01954 1.10056 13 1PX 0.00764 -0.05282 1.00960 14 1PY -0.01995 -0.02893 0.02691 0.99302 15 1PZ -0.01001 -0.03460 0.00528 0.02304 1.05066 16 7 H 1S -0.01510 0.56721 -0.42606 -0.37963 -0.56401 17 8 C 1S 0.03982 0.29854 0.36383 -0.23925 0.25176 18 1PX -0.05910 -0.33376 0.19700 0.30625 -0.62760 19 1PY 0.02674 0.25646 0.34373 -0.06725 0.12844 20 1PZ -0.01999 -0.27032 -0.51656 0.18132 0.07714 21 9 H 1S 0.00759 0.00167 -0.02991 0.00611 0.00067 22 10 H 1S -0.01274 -0.01343 -0.01603 0.00254 -0.00266 23 11 C 1S 0.00346 -0.00181 -0.02102 -0.00426 0.02368 24 1PX -0.00329 0.00221 -0.00768 0.00050 0.01319 25 1PY -0.00006 0.00067 0.02389 0.00596 -0.02098 26 1PZ 0.00160 0.00572 -0.00272 -0.00784 0.00325 27 12 H 1S 0.00247 0.00801 -0.03163 -0.00790 0.03353 28 13 H 1S 0.00308 0.00072 -0.02821 -0.00425 0.02077 29 14 C 1S 0.00421 -0.00624 -0.03931 -0.00574 0.02947 30 1PX -0.02530 0.01330 0.21609 0.02291 -0.17250 31 1PY 0.00145 -0.00014 -0.02954 -0.00576 0.02481 32 1PZ 0.00860 -0.00548 -0.08625 -0.01097 0.06739 33 15 H 1S 0.00669 0.00161 0.00246 -0.00099 -0.00103 34 16 H 1S 0.00014 0.00203 0.00865 0.00211 -0.00719 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S -0.01270 1.12398 18 1PX 0.01420 0.03114 0.98523 19 1PY -0.00703 -0.03053 0.00306 1.08814 20 1PZ 0.02010 0.03544 0.02444 0.04790 1.07116 21 9 H 1S 0.07759 0.55216 0.24746 0.30640 0.70753 22 10 H 1S -0.01991 0.55288 0.07182 -0.80683 -0.10547 23 11 C 1S 0.00420 0.01369 0.10894 0.04808 -0.06671 24 1PX -0.02528 -0.13448 -0.39989 -0.14854 0.22214 25 1PY -0.00139 -0.01925 -0.08529 -0.01704 0.04967 26 1PZ 0.00859 0.04801 0.17382 0.05774 -0.09435 27 12 H 1S 0.00015 -0.00043 0.02493 0.00036 -0.01256 28 13 H 1S 0.00670 0.00668 0.01390 0.00270 -0.01080 29 14 C 1S 0.00346 -0.00427 0.00868 -0.00409 -0.01256 30 1PX -0.00329 0.03245 0.00871 0.00740 0.01816 31 1PY 0.00007 -0.00095 0.02249 0.01013 -0.01458 32 1PZ 0.00160 -0.01399 -0.00306 -0.00282 -0.00979 33 15 H 1S 0.00308 0.00882 0.03343 0.01337 -0.01844 34 16 H 1S 0.00247 0.00896 0.03438 0.01412 -0.02080 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S -0.00634 0.86533 23 11 C 1S 0.00532 -0.00498 1.11902 24 1PX -0.02228 0.00257 0.01107 1.02282 25 1PY 0.00138 -0.00106 -0.05839 -0.00967 1.02277 26 1PZ 0.01240 -0.00026 -0.00610 0.03904 0.00809 27 12 H 1S 0.00612 0.00682 0.55475 0.38327 -0.39928 28 13 H 1S 0.00104 0.00619 0.55446 -0.14497 -0.39613 29 14 C 1S -0.00850 0.00903 0.30556 -0.07335 0.49440 30 1PX 0.05382 0.00540 -0.07452 0.66177 0.05022 31 1PY -0.00740 -0.01367 -0.49425 -0.05331 -0.64642 32 1PZ -0.01923 -0.00214 0.03010 -0.22477 -0.02007 33 15 H 1S 0.00253 -0.00233 -0.00745 0.01683 -0.01205 34 16 H 1S 0.00585 -0.00197 -0.00971 0.01900 -0.01503 26 27 28 29 30 26 1PZ 1.11570 27 12 H 1S 0.59506 0.86254 28 13 H 1S -0.69521 -0.01060 0.85614 29 14 C 1S 0.03044 -0.00971 -0.00744 1.11901 30 1PX -0.22474 0.01901 0.01683 0.01119 1.02288 31 1PY 0.02009 0.01500 0.01201 0.05837 0.00964 32 1PZ 0.19352 -0.01895 0.00266 -0.00605 0.03898 33 15 H 1S 0.00263 0.07691 -0.02616 0.55445 -0.14383 34 16 H 1S -0.01897 -0.02605 0.07692 0.55474 0.38426 31 32 33 34 31 1PY 1.02274 32 1PZ -0.00823 1.11573 33 15 H 1S 0.39691 -0.69499 0.85613 34 16 H 1S 0.39794 0.59534 -0.01060 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98515 3 1PY 0.00000 0.00000 1.08813 4 1PZ 0.00000 0.00000 0.00000 1.07116 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S 0.00000 1.10057 8 1PX 0.00000 0.00000 1.00952 9 1PY 0.00000 0.00000 0.00000 0.99315 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05071 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 1.10056 13 1PX 0.00000 0.00000 1.00960 14 1PY 0.00000 0.00000 0.00000 0.99302 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05066 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 0.86250 17 8 C 1S 0.00000 1.12398 18 1PX 0.00000 0.00000 0.98523 19 1PY 0.00000 0.00000 0.00000 1.08814 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S 0.00000 0.86533 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02282 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11570 27 12 H 1S 0.00000 0.86254 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02288 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98515 3 1PY 1.08813 4 1PZ 1.07116 5 2 H 1S 0.85080 6 3 H 1S 0.86534 7 4 C 1S 1.10057 8 1PX 1.00952 9 1PY 0.99315 10 1PZ 1.05071 11 5 H 1S 0.86249 12 6 C 1S 1.10056 13 1PX 1.00960 14 1PY 0.99302 15 1PZ 1.05066 16 7 H 1S 0.86250 17 8 C 1S 1.12398 18 1PX 0.98523 19 1PY 1.08814 20 1PZ 1.07116 21 9 H 1S 0.85078 22 10 H 1S 0.86533 23 11 C 1S 1.11902 24 1PX 1.02282 25 1PY 1.02277 26 1PZ 1.11570 27 12 H 1S 0.86254 28 13 H 1S 0.85614 29 14 C 1S 1.11901 30 1PX 1.02288 31 1PY 1.02274 32 1PZ 1.11573 33 15 H 1S 0.85613 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268419 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850797 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865340 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153943 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862493 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153850 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 0.862498 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268505 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850783 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865332 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280320 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862543 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 0.856137 0.000000 0.000000 0.000000 14 C 0.000000 4.280360 0.000000 0.000000 15 H 0.000000 0.000000 0.856132 0.000000 16 H 0.000000 0.000000 0.000000 0.862549 Mulliken charges: 1 1 C -0.268419 2 H 0.149203 3 H 0.134660 4 C -0.153943 5 H 0.137507 6 C -0.153850 7 H 0.137502 8 C -0.268505 9 H 0.149217 10 H 0.134668 11 C -0.280320 12 H 0.137457 13 H 0.143863 14 C -0.280360 15 H 0.143868 16 H 0.137451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015444 4 C -0.016435 6 C -0.016348 8 C 0.015381 11 C 0.001000 14 C 0.000958 APT charges: 1 1 C -0.219685 2 H 0.122221 3 H 0.154943 4 C -0.194487 5 H 0.154283 6 C -0.194234 7 H 0.154275 8 C -0.219879 9 H 0.122232 10 H 0.154951 11 C -0.303720 12 H 0.150709 13 H 0.135702 14 C -0.303832 15 H 0.135736 16 H 0.150708 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057479 4 C -0.040204 6 C -0.039959 8 C 0.057304 11 C -0.017309 14 C -0.017387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0005 Z= 0.1477 Tot= 0.5517 N-N= 1.440470984383D+02 E-N=-2.461441035230D+02 KE=-2.102704694998D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057666 -1.075211 2 O -0.952666 -0.971427 3 O -0.926213 -0.941256 4 O -0.805968 -0.818327 5 O -0.751850 -0.777570 6 O -0.656493 -0.680201 7 O -0.619267 -0.613092 8 O -0.588269 -0.586497 9 O -0.530482 -0.499584 10 O -0.512341 -0.489801 11 O -0.501747 -0.505149 12 O -0.462269 -0.453803 13 O -0.461056 -0.480600 14 O -0.440237 -0.447722 15 O -0.429254 -0.457700 16 O -0.327549 -0.360854 17 O -0.325337 -0.354729 18 V 0.017313 -0.260071 19 V 0.030665 -0.254560 20 V 0.098255 -0.218325 21 V 0.184944 -0.168039 22 V 0.193652 -0.188132 23 V 0.209691 -0.151709 24 V 0.210100 -0.237058 25 V 0.216288 -0.211606 26 V 0.218222 -0.178904 27 V 0.224916 -0.243693 28 V 0.229008 -0.244547 29 V 0.234948 -0.245868 30 V 0.238250 -0.189013 31 V 0.239725 -0.207087 32 V 0.244456 -0.201742 33 V 0.244613 -0.228606 34 V 0.249276 -0.209645 Total kinetic energy from orbitals=-2.102704694998D+01 Exact polarizability: 62.759 0.008 67.156 6.718 -0.009 33.556 Approx polarizability: 52.477 0.010 60.151 7.647 -0.009 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.4670 -3.4822 -1.4705 -0.1241 -0.0062 1.9936 Low frequencies --- 5.4245 145.1248 200.5525 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5150419 4.9009261 3.6316326 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -948.4670 145.1246 200.5525 Red. masses -- 6.8315 2.0456 4.7243 Frc consts -- 3.6208 0.0254 0.1120 IR Inten -- 15.7407 0.5781 2.1962 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 -0.09 0.07 -0.05 0.05 0.24 -0.15 -0.10 2 1 -0.25 0.07 0.17 0.10 -0.12 0.02 0.03 -0.10 -0.01 3 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 0.26 -0.14 -0.10 4 6 -0.03 -0.11 -0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 5 1 -0.10 0.05 0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 6 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 7 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 8 6 0.33 0.09 -0.09 -0.07 -0.05 -0.05 -0.24 -0.15 0.10 9 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 10 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 11 6 -0.31 -0.14 0.12 0.07 0.04 0.16 0.02 0.21 -0.09 12 1 0.19 0.05 -0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 13 1 0.19 0.05 -0.08 0.20 -0.21 0.29 -0.17 0.30 -0.09 14 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 -0.01 0.21 0.09 15 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.30 0.17 0.30 0.09 16 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 4 5 6 A A A Frequencies -- 272.3474 355.0782 406.8815 Red. masses -- 2.6566 2.7483 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4120 0.6348 1.2535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.16 -0.02 0.22 -0.01 0.05 -0.01 -0.06 2 1 -0.13 -0.22 0.14 -0.02 0.47 0.07 0.29 0.02 -0.13 3 1 -0.03 -0.06 0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 4 6 0.14 0.00 -0.09 0.13 0.00 0.04 -0.11 -0.03 0.12 5 1 0.33 0.04 -0.21 0.19 -0.11 -0.10 -0.39 0.01 0.36 6 6 0.14 0.00 -0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 7 1 0.33 -0.04 -0.21 0.19 0.11 -0.10 0.39 0.01 -0.36 8 6 -0.03 0.07 0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 9 1 -0.12 0.22 0.14 -0.02 -0.47 0.07 -0.28 0.02 0.13 10 1 -0.03 0.06 0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 11 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 12 1 -0.03 -0.01 -0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 13 1 -0.20 0.00 -0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 14 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 0.03 -0.02 15 1 -0.20 0.00 -0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 16 1 -0.03 0.01 -0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 7 8 9 A A A Frequencies -- 467.5391 592.4235 662.0126 Red. masses -- 3.6317 2.3565 1.0869 Frc consts -- 0.4677 0.4873 0.2807 IR Inten -- 3.5609 3.2305 5.9865 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.08 0.03 0.09 0.07 0.01 -0.01 0.01 2 1 0.01 0.13 0.00 0.10 0.48 0.17 -0.02 -0.02 0.02 3 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 4 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 0.02 5 1 -0.25 0.07 0.22 0.22 -0.05 0.08 0.03 0.00 -0.01 6 6 0.08 0.04 -0.07 -0.12 -0.13 -0.13 0.00 0.00 0.02 7 1 0.25 0.07 -0.22 -0.22 -0.04 -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 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 13 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 0.47 -0.08 -0.08 14 6 -0.27 -0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.07 -0.08 16 1 -0.30 -0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 0.29 10 11 12 A A A Frequencies -- 712.9463 796.7986 863.1655 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7873 0.0022 9.0553 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 0.29 -0.16 -0.18 -0.36 0.14 0.20 0.02 0.01 -0.01 3 1 -0.32 0.10 0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 4 6 0.05 0.01 -0.03 -0.07 0.02 0.03 -0.01 0.00 0.00 5 1 -0.28 0.03 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 0.00 11 6 -0.03 0.00 0.02 -0.02 0.01 0.01 -0.01 0.00 -0.03 12 1 -0.04 0.01 0.04 -0.06 0.02 0.04 0.22 0.42 0.16 13 1 0.01 -0.02 0.02 -0.03 -0.02 0.03 -0.04 -0.42 0.26 14 6 -0.03 0.00 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.03 15 1 0.01 0.02 0.02 0.03 -0.02 -0.03 -0.04 0.42 0.26 16 1 -0.04 -0.01 0.04 0.06 0.02 -0.04 0.22 -0.42 0.16 13 14 15 A A A Frequencies -- 898.0307 924.2204 927.0766 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6033 0.5706 0.5399 IR Inten -- 8.8646 26.8034 0.8781 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 2 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.04 -0.01 0.02 3 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 4 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 5 1 0.20 -0.06 -0.19 -0.34 0.02 0.27 0.00 0.02 0.03 6 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 7 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 8 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 9 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.04 -0.01 -0.02 10 1 0.32 0.02 0.06 0.45 0.03 -0.03 -0.01 0.00 -0.02 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.01 0.00 0.05 12 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 13 1 -0.24 0.01 0.07 -0.09 -0.02 0.03 -0.46 -0.02 0.13 14 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 15 1 -0.24 -0.01 0.07 -0.10 0.02 0.03 0.46 -0.02 -0.13 16 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 -0.45 0.02 0.25 16 17 18 A A A Frequencies -- 954.6883 973.5469 1035.6160 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4534 2.0745 0.7620 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.03 0.02 -0.02 -0.02 0.03 0.03 -0.02 2 1 -0.31 -0.23 -0.01 0.20 0.00 -0.07 -0.39 0.02 0.12 3 1 0.04 0.11 0.42 -0.17 0.01 0.05 -0.19 0.08 0.27 4 6 -0.04 0.02 0.03 -0.10 0.02 0.08 -0.01 -0.02 0.02 5 1 0.10 -0.11 -0.17 0.48 -0.03 -0.42 -0.03 -0.07 0.00 6 6 -0.04 -0.02 0.03 0.10 0.02 -0.08 0.01 -0.02 -0.02 7 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 0.03 -0.07 0.00 8 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 -0.03 0.03 0.02 9 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 0.39 0.02 -0.12 10 1 0.04 -0.11 0.42 0.17 0.01 -0.05 0.19 0.08 -0.27 11 6 0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 -0.05 0.16 13 1 0.21 0.02 -0.07 -0.04 0.01 0.00 -0.29 -0.10 0.10 14 6 0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.21 -0.02 -0.07 0.04 0.01 0.00 0.29 -0.10 -0.10 16 1 0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 -0.05 -0.16 19 20 21 A A A Frequencies -- 1047.8373 1092.3073 1092.6842 Red. masses -- 1.4826 1.2135 1.3312 Frc consts -- 0.9591 0.8531 0.9365 IR Inten -- 10.1542 111.3563 2.1815 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.04 -0.06 0.02 0.05 -0.06 0.03 0.04 2 1 -0.15 -0.31 -0.10 0.32 -0.05 -0.11 0.34 -0.14 -0.15 3 1 0.39 0.05 0.28 0.24 -0.04 -0.15 0.33 -0.03 -0.10 4 6 0.01 -0.06 0.07 0.00 0.02 -0.02 0.01 -0.02 -0.01 5 1 0.04 -0.20 -0.06 0.00 0.06 0.01 0.00 -0.08 -0.04 6 6 -0.01 -0.06 -0.07 0.00 -0.01 -0.02 -0.01 -0.02 0.00 7 1 -0.04 -0.20 0.06 0.00 -0.05 0.00 0.00 -0.08 0.04 8 6 -0.01 0.10 0.04 -0.06 -0.02 0.05 0.06 0.03 -0.03 9 1 0.15 -0.31 0.10 0.34 0.06 -0.12 -0.31 -0.13 0.14 10 1 -0.39 0.05 -0.28 0.27 0.04 -0.15 -0.31 -0.03 0.09 11 6 -0.03 0.00 0.01 -0.05 -0.01 0.02 0.08 0.01 -0.02 12 1 0.13 0.02 -0.08 0.32 0.08 -0.16 -0.25 -0.09 0.13 13 1 0.20 0.04 -0.05 0.38 0.08 -0.11 -0.33 -0.01 0.06 14 6 0.03 0.00 -0.01 -0.04 0.01 0.02 -0.09 0.01 0.02 15 1 -0.20 0.04 0.05 0.35 -0.08 -0.10 0.36 -0.01 -0.07 16 1 -0.13 0.02 0.08 0.29 -0.07 -0.15 0.28 -0.09 -0.14 22 23 24 A A A Frequencies -- 1132.4298 1176.4489 1247.8454 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3241 3.2342 0.8775 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 0.04 0.02 -0.05 0.00 -0.05 2 1 -0.07 0.04 0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 3 1 -0.03 0.00 0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 4 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 5 1 -0.01 0.01 0.01 0.20 0.60 0.13 0.26 0.55 0.21 6 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 7 1 0.01 0.01 -0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 8 6 -0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 9 1 0.07 0.04 -0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 10 1 0.03 0.00 -0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 11 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.14 -0.46 -0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 13 1 0.03 0.44 -0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.03 0.44 0.17 -0.04 0.00 0.01 0.01 0.01 0.01 16 1 0.14 -0.46 0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 25 26 27 A A A Frequencies -- 1298.0749 1306.1309 1324.1654 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1914 0.3224 23.8711 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 2 1 0.19 0.42 0.12 -0.04 0.02 0.01 0.01 -0.02 -0.01 3 1 0.16 0.01 0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 4 6 -0.04 0.04 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.19 -0.30 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 6 6 -0.04 -0.04 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 7 1 -0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 8 6 0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 0.19 -0.42 0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 10 1 0.16 -0.01 0.30 -0.04 0.00 0.02 0.01 0.00 0.02 11 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 12 1 -0.03 0.00 0.02 0.08 0.43 0.23 -0.07 -0.39 -0.29 13 1 -0.02 0.01 0.00 -0.11 0.44 -0.22 0.15 -0.41 0.26 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 15 1 -0.02 -0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 16 1 -0.03 0.00 0.02 0.08 -0.43 0.23 0.07 -0.39 0.28 28 29 30 A A A Frequencies -- 1328.2316 1388.6985 1443.9517 Red. masses -- 1.1035 2.1699 3.9007 Frc consts -- 1.1470 2.4655 4.7918 IR Inten -- 9.6788 15.5380 1.3769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 0.03 -0.08 -0.06 2 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 -0.25 0.08 0.09 3 1 0.26 -0.01 0.42 -0.25 0.06 -0.41 -0.24 -0.02 -0.05 4 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.07 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 -0.06 0.17 -0.05 -0.15 0.18 -0.18 -0.09 0.03 0.01 8 6 0.03 -0.02 0.03 0.10 -0.07 0.12 0.03 0.08 -0.06 9 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 -0.25 -0.08 0.09 10 1 -0.26 0.00 -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 0.00 -0.01 -0.05 0.02 0.08 0.14 -0.04 -0.31 13 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 0.30 -0.06 0.12 14 6 0.00 0.00 0.00 0.02 0.04 -0.01 -0.07 -0.26 0.03 15 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 0.30 0.05 0.12 16 1 0.00 0.00 0.01 -0.05 -0.02 0.08 0.14 0.04 -0.31 31 32 33 A A A Frequencies -- 1605.8409 1609.6530 2704.6878 Red. masses -- 8.9514 7.0474 1.0872 Frc consts -- 13.6002 10.7582 4.6859 IR Inten -- 1.6022 0.1674 0.7449 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.15 0.13 -0.20 -0.18 -0.20 0.00 0.01 -0.01 2 1 0.11 -0.14 0.02 -0.09 0.16 -0.09 0.05 -0.05 0.14 3 1 0.05 0.10 0.04 0.02 -0.16 0.09 -0.01 -0.09 0.00 4 6 -0.14 -0.35 -0.12 0.25 0.21 0.23 0.00 0.00 0.00 5 1 0.01 -0.02 -0.07 -0.08 -0.37 0.00 -0.02 0.02 -0.03 6 6 -0.14 0.35 -0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 7 1 0.01 0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 0.03 8 6 0.12 -0.15 0.13 0.20 -0.19 0.20 0.00 0.01 0.01 9 1 0.11 0.13 0.01 0.09 0.16 0.09 -0.05 -0.05 -0.14 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 0.01 -0.01 -0.02 0.00 -0.05 12 1 -0.11 0.00 -0.18 -0.06 -0.03 0.02 0.24 -0.27 0.33 13 1 0.08 0.00 0.19 0.00 -0.02 0.02 0.06 0.26 0.39 14 6 0.01 -0.39 -0.01 -0.01 0.01 0.01 0.02 0.00 0.05 15 1 0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 0.26 -0.39 16 1 -0.11 0.01 -0.18 0.05 -0.03 -0.02 -0.24 -0.27 -0.33 34 35 36 A A A Frequencies -- 2708.7048 2711.7494 2735.8129 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4375 10.0231 86.9687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 2 1 0.18 -0.16 0.53 0.16 -0.16 0.49 -0.01 0.01 -0.03 3 1 -0.05 -0.36 0.01 -0.05 -0.37 0.01 0.01 0.06 0.00 4 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 5 1 -0.09 0.08 -0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 6 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 0.02 0.02 0.02 8 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 9 1 0.18 0.16 0.53 -0.17 -0.16 -0.49 -0.01 -0.01 -0.03 10 1 -0.05 0.35 0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 11 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 12 1 -0.03 0.03 -0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.34 13 1 0.00 -0.02 -0.02 -0.02 -0.07 -0.10 -0.06 -0.27 -0.39 14 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 15 1 0.00 0.02 -0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 16 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 37 38 39 A A A Frequencies -- 2752.0817 2758.4270 2762.5909 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7202 4.7288 IR Inten -- 65.8952 90.6954 28.0977 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 2 1 0.04 -0.03 0.11 0.02 -0.04 0.07 0.10 -0.13 0.32 3 1 -0.02 -0.16 0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 4 6 -0.03 0.03 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 5 1 0.37 -0.32 0.47 -0.16 0.14 -0.20 0.02 -0.01 0.02 6 6 0.03 0.03 0.03 0.01 0.01 0.02 0.00 0.00 0.00 7 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 -0.01 -0.01 -0.02 8 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.03 0.02 9 1 -0.04 -0.03 -0.11 0.02 0.04 0.07 -0.10 -0.13 -0.32 10 1 0.02 -0.16 -0.01 0.03 -0.28 -0.03 -0.06 0.50 0.05 11 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 12 1 0.01 -0.01 0.02 -0.19 0.20 -0.28 0.11 -0.12 0.16 13 1 -0.01 -0.02 -0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 14 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 15 1 0.01 -0.02 0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 16 1 -0.01 -0.01 -0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 40 41 42 A A A Frequencies -- 2763.7512 2771.6696 2774.1282 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8182 4.7522 4.7721 IR Inten -- 118.1460 24.7762 141.0069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 0.01 0.01 0.01 2 1 0.07 -0.07 0.20 0.09 -0.12 0.29 -0.06 0.07 -0.19 3 1 0.01 0.10 -0.01 0.06 0.51 -0.05 -0.03 -0.26 0.03 4 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.34 -0.29 0.42 -0.04 0.03 -0.04 -0.04 0.03 -0.05 6 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.34 0.29 0.42 -0.04 -0.03 -0.04 0.04 0.03 0.05 8 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 -0.01 0.01 -0.01 9 1 0.07 0.07 0.20 0.09 0.12 0.29 0.06 0.07 0.19 10 1 0.01 -0.10 -0.01 0.06 -0.51 -0.05 0.03 -0.26 -0.03 11 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 12 1 -0.07 0.07 -0.11 0.12 -0.13 0.18 0.21 -0.22 0.31 13 1 0.03 0.10 0.17 -0.04 -0.11 -0.20 -0.07 -0.22 -0.37 14 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 15 1 0.03 -0.10 0.16 -0.04 0.12 -0.20 0.07 -0.22 0.37 16 1 -0.07 -0.07 -0.11 0.12 0.13 0.18 -0.21 -0.22 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 -- 410.24100 466.81320 734.94981 X 0.99964 0.00049 0.02686 Y -0.00049 1.00000 -0.00003 Z -0.02686 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39922 3.86609 2.45560 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.5 (Joules/Mol) 81.09382 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.80 288.55 391.85 510.88 585.41 (Kelvin) 672.68 852.36 952.49 1025.77 1146.41 1241.90 1292.06 1329.75 1333.85 1373.58 1400.72 1490.02 1507.60 1571.58 1572.13 1629.31 1692.65 1795.37 1867.64 1879.23 1905.18 1911.03 1998.02 2077.52 2310.44 2315.93 3891.44 3897.22 3901.60 3936.22 3959.63 3968.76 3974.75 3976.42 3987.81 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.507 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.932 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 1.455 0.938 Vibration 6 0.825 1.322 0.744 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128941D-45 -45.889609 -105.664730 Total V=0 0.356863D+14 13.552502 31.205789 Vib (Bot) 0.328494D-58 -58.483473 -134.663173 Vib (Bot) 1 0.139914D+01 0.145862 0.335859 Vib (Bot) 2 0.994020D+00 -0.002605 -0.005998 Vib (Bot) 3 0.708762D+00 -0.149500 -0.344235 Vib (Bot) 4 0.517882D+00 -0.285769 -0.658008 Vib (Bot) 5 0.435837D+00 -0.360676 -0.830486 Vib (Bot) 6 0.361517D+00 -0.441871 -1.017445 Vib (Bot) 7 0.254011D+00 -0.595147 -1.370377 Vib (V=0) 0.909155D+01 0.958638 2.207346 Vib (V=0) 1 0.198580D+01 0.297935 0.686021 Vib (V=0) 2 0.161269D+01 0.207551 0.477903 Vib (V=0) 3 0.136738D+01 0.135888 0.312895 Vib (V=0) 4 0.121986D+01 0.086311 0.198738 Vib (V=0) 5 0.116329D+01 0.065688 0.151252 Vib (V=0) 6 0.111700D+01 0.048055 0.110651 Vib (V=0) 7 0.106082D+01 0.025643 0.059044 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128066 11.807809 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040309 -0.000013268 -0.000013686 2 1 -0.000006455 0.000001287 0.000004162 3 1 -0.000001771 -0.000000957 -0.000001071 4 6 0.000030247 0.000045168 0.000020126 5 1 -0.000004029 0.000002490 0.000004294 6 6 0.000029301 -0.000037336 0.000017330 7 1 -0.000002160 -0.000001888 0.000002546 8 6 -0.000032341 0.000014006 -0.000011332 9 1 -0.000021006 -0.000004215 0.000016038 10 1 -0.000001092 0.000001862 -0.000005661 11 6 0.000007214 0.000046894 -0.000007875 12 1 0.000017054 0.000003509 -0.000008792 13 1 0.000009091 -0.000002830 0.000000661 14 6 0.000003892 -0.000055667 -0.000011711 15 1 0.000010044 -0.000000086 -0.000000949 16 1 0.000002320 0.000001029 -0.000004079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055667 RMS 0.000018431 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044440 RMS 0.000008316 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 --- -0.09125 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01522 0.01628 0.01867 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02867 0.03190 Eigenvalues --- 0.03912 0.04279 0.04494 0.04597 0.05590 Eigenvalues --- 0.06031 0.06100 0.06876 0.08287 0.09888 Eigenvalues --- 0.10821 0.10937 0.12412 0.21575 0.22377 Eigenvalues --- 0.24867 0.26005 0.26487 0.26987 0.27082 Eigenvalues --- 0.27194 0.27698 0.27824 0.39937 0.54358 Eigenvalues --- 0.55798 0.63929 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 0.56915 0.51738 0.21228 0.19267 -0.17148 A17 R7 R17 D20 R3 1 0.16756 0.15588 -0.15365 -0.15359 -0.13786 Angle between quadratic step and forces= 74.89 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027105 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.60743 -0.00004 0.00000 -0.00005 -0.00005 2.60738 R4 3.99612 0.00002 0.00000 0.00014 0.00014 3.99626 R5 4.40802 0.00001 0.00000 0.00036 0.00036 4.40839 R6 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.66659 0.00002 0.00000 0.00002 0.00002 2.66661 R8 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R9 2.60739 -0.00004 0.00000 -0.00001 -0.00001 2.60738 R10 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R11 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R12 3.99647 0.00001 0.00000 -0.00021 -0.00021 3.99626 R13 4.40758 0.00001 0.00000 0.00081 0.00081 4.40839 R14 4.29858 0.00001 0.00000 0.00129 0.00129 4.29987 R15 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R16 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R17 2.61118 -0.00004 0.00000 -0.00004 -0.00004 2.61114 R18 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R19 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A2 2.12519 0.00000 0.00000 0.00002 0.00002 2.12521 A3 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A4 1.78128 0.00000 0.00000 0.00006 0.00006 1.78134 A5 1.74416 0.00000 0.00000 -0.00015 -0.00015 1.74401 A6 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A7 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A8 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A9 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A10 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A11 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A12 2.12527 0.00000 0.00000 -0.00007 -0.00007 2.12521 A13 2.11120 0.00000 0.00000 -0.00008 -0.00008 2.11113 A14 1.74399 0.00000 0.00000 0.00002 0.00002 1.74401 A15 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A16 1.78153 0.00000 0.00000 -0.00018 -0.00018 1.78134 A17 1.42025 0.00000 0.00000 -0.00031 -0.00031 1.41994 A18 1.56360 0.00000 0.00000 0.00040 0.00040 1.56401 A19 1.57206 0.00000 0.00000 0.00003 0.00003 1.57209 A20 1.91790 0.00000 0.00000 0.00000 -0.00001 1.91790 A21 2.04306 0.00000 0.00000 -0.00010 -0.00010 2.04297 A22 1.72093 0.00000 0.00000 0.00020 0.00020 1.72113 A23 1.99337 0.00000 0.00000 -0.00012 -0.00012 1.99325 A24 2.11021 0.00000 0.00000 -0.00008 -0.00008 2.11013 A25 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A26 1.91787 0.00000 0.00000 0.00002 0.00002 1.91790 A27 1.57189 0.00000 0.00000 0.00020 0.00020 1.57209 A28 1.56411 0.00000 0.00000 -0.00010 -0.00010 1.56401 A29 1.72126 0.00000 0.00000 -0.00013 -0.00013 1.72113 A30 2.04277 0.00000 0.00000 0.00019 0.00019 2.04296 A31 1.28227 0.00000 0.00000 0.00008 0.00008 1.28235 A32 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A33 2.11011 0.00000 0.00000 0.00001 0.00001 2.11013 A34 1.99333 0.00000 0.00000 -0.00008 -0.00008 1.99325 D1 2.73974 0.00000 0.00000 -0.00021 -0.00021 2.73953 D2 -0.58411 0.00000 0.00000 -0.00014 -0.00014 -0.58425 D3 0.01237 0.00000 0.00000 -0.00018 -0.00018 0.01219 D4 2.97171 0.00000 0.00000 -0.00012 -0.00012 2.97159 D5 -1.91857 -0.00001 0.00000 -0.00015 -0.00015 -1.91872 D6 1.04077 0.00000 0.00000 -0.00008 -0.00008 1.04069 D7 -3.08746 0.00000 0.00000 -0.00040 -0.00040 -3.08785 D8 -0.94325 0.00000 0.00000 -0.00029 -0.00029 -0.94354 D9 1.05008 0.00000 0.00000 -0.00037 -0.00037 1.04971 D10 -0.90838 0.00000 0.00000 -0.00044 -0.00044 -0.90882 D11 1.23583 0.00000 0.00000 -0.00034 -0.00034 1.23549 D12 -3.05402 0.00000 0.00000 -0.00042 -0.00042 -3.05444 D13 -2.96279 0.00000 0.00000 0.00018 0.00018 -2.96261 D14 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D15 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D16 2.96233 0.00000 0.00000 0.00028 0.00028 2.96261 D17 0.58377 0.00000 0.00000 0.00048 0.00048 0.58425 D18 -2.97168 0.00000 0.00000 0.00009 0.00009 -2.97159 D19 -1.04054 0.00000 0.00000 -0.00015 -0.00015 -1.04069 D20 -2.74005 0.00000 0.00000 0.00052 0.00052 -2.73953 D21 -0.01232 0.00000 0.00000 0.00013 0.00013 -0.01219 D22 1.91883 0.00000 0.00000 -0.00011 -0.00011 1.91871 D23 -2.14200 0.00000 0.00000 -0.00014 -0.00014 -2.14214 D24 1.38469 0.00000 0.00000 0.00024 0.00024 1.38493 D25 3.05475 0.00000 0.00000 -0.00030 -0.00030 3.05445 D26 -1.23507 0.00000 0.00000 -0.00043 -0.00043 -1.23549 D27 0.90921 0.00000 0.00000 -0.00039 -0.00039 0.90882 D28 -1.04926 0.00000 0.00000 -0.00044 -0.00044 -1.04971 D29 0.94410 0.00000 0.00000 -0.00056 -0.00056 0.94354 D30 3.08838 0.00000 0.00000 -0.00053 -0.00053 3.08785 D31 -2.15253 0.00000 0.00000 -0.00050 -0.00050 -2.15304 D32 -0.00051 0.00000 0.00000 0.00051 0.00051 0.00000 D33 0.45639 0.00000 0.00000 0.00039 0.00039 0.45678 D34 -1.78870 0.00000 0.00000 0.00023 0.00023 -1.78847 D35 1.78002 0.00000 0.00000 0.00040 0.00040 1.78043 D36 -0.45727 0.00000 0.00000 0.00049 0.00049 -0.45678 D37 -0.00037 0.00000 0.00000 0.00037 0.00037 0.00000 D38 -2.24546 0.00000 0.00000 0.00021 0.00021 -2.24525 D39 1.32326 0.00000 0.00000 0.00038 0.00038 1.32365 D40 -1.78047 0.00000 0.00000 0.00004 0.00004 -1.78043 D41 -1.32357 0.00000 0.00000 -0.00008 -0.00008 -1.32365 D42 2.71452 -0.00001 0.00000 -0.00024 -0.00024 2.71429 D43 0.00006 0.00000 0.00000 -0.00007 -0.00007 0.00000 D44 1.78791 0.00000 0.00000 0.00055 0.00055 1.78847 D45 2.24481 0.00000 0.00000 0.00043 0.00043 2.24525 D46 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D47 -2.71474 0.00000 0.00000 0.00045 0.00045 -2.71429 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001002 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-3.143309D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1147 -DE/DX = 0.0 ! ! R5 R(2,14) 2.3326 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1148 -DE/DX = 0.0 ! ! R13 R(9,11) 2.3324 -DE/DX = 0.0 ! ! R14 R(9,12) 2.2747 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.367 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7644 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9593 -DE/DX = 0.0 ! ! A4 A(3,1,14) 102.06 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.9331 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.1406 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.7138 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.3409 -DE/DX = 0.0 ! ! A9 A(4,6,7) 118.3421 -DE/DX = 0.0 ! ! A10 A(4,6,8) 120.7118 -DE/DX = 0.0 ! ! A11 A(7,6,8) 120.1416 -DE/DX = 0.0 ! ! A12 A(6,8,9) 121.7691 -DE/DX = 0.0 ! ! A13 A(6,8,10) 120.9629 -DE/DX = 0.0 ! ! A14 A(6,8,11) 99.9232 -DE/DX = 0.0 ! ! A15 A(9,8,10) 113.3661 -DE/DX = 0.0 ! ! A16 A(10,8,11) 102.0739 -DE/DX = 0.0 ! ! A17 A(8,9,12) 81.3746 -DE/DX = 0.0 ! ! A18 A(8,11,12) 89.5879 -DE/DX = 0.0 ! ! A19 A(8,11,13) 90.0722 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.8878 -DE/DX = 0.0 ! ! A21 A(9,11,13) 117.0589 -DE/DX = 0.0 ! ! A22 A(9,11,14) 98.6018 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2115 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9061 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6487 -DE/DX = 0.0 ! ! A26 A(1,14,11) 109.8861 -DE/DX = 0.0 ! ! A27 A(1,14,15) 90.0624 -DE/DX = 0.0 ! ! A28 A(1,14,16) 89.6168 -DE/DX = 0.0 ! ! A29 A(2,14,11) 98.621 -DE/DX = 0.0 ! ! A30 A(2,14,15) 117.0421 -DE/DX = 0.0 ! ! A31 A(2,14,16) 73.4689 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6491 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9007 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 156.9754 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.467 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.709 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 170.2666 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -109.9258 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 59.6317 -DE/DX = 0.0 ! ! D7 D(3,1,14,11) -176.8982 -DE/DX = 0.0 ! ! D8 D(3,1,14,15) -54.0443 -DE/DX = 0.0 ! ! D9 D(3,1,14,16) 60.1653 -DE/DX = 0.0 ! ! D10 D(4,1,14,11) -52.0462 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) 70.8078 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) -174.9826 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) -169.7555 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) -0.0124 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) -0.0139 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) 169.7292 -DE/DX = 0.0 ! ! D17 D(4,6,8,9) 33.4477 -DE/DX = 0.0 ! ! D18 D(4,6,8,10) -170.2648 -DE/DX = 0.0 ! ! D19 D(4,6,8,11) -59.6183 -DE/DX = 0.0 ! ! D20 D(7,6,8,9) -156.9932 -DE/DX = 0.0 ! ! D21 D(7,6,8,10) -0.7057 -DE/DX = 0.0 ! ! D22 D(7,6,8,11) 109.9408 -DE/DX = 0.0 ! ! D23 D(6,8,9,12) -122.7273 -DE/DX = 0.0 ! ! D24 D(10,8,9,12) 79.3371 -DE/DX = 0.0 ! ! D25 D(6,8,11,12) 175.0243 -DE/DX = 0.0 ! ! D26 D(6,8,11,13) -70.7641 -DE/DX = 0.0 ! ! D27 D(6,8,11,14) 52.094 -DE/DX = 0.0 ! ! D28 D(10,8,11,12) -60.1184 -DE/DX = 0.0 ! ! D29 D(10,8,11,13) 54.0932 -DE/DX = 0.0 ! ! D30 D(10,8,11,14) 176.9512 -DE/DX = 0.0 ! ! D31 D(8,9,11,12) -123.3312 -DE/DX = 0.0 ! ! D32 D(8,11,14,1) -0.0292 -DE/DX = 0.0 ! ! D33 D(8,11,14,2) 26.1493 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) -102.485 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) 101.9879 -DE/DX = 0.0 ! ! D36 D(9,11,14,1) -26.1996 -DE/DX = 0.0 ! ! D37 D(9,11,14,2) -0.0212 -DE/DX = 0.0 ! ! D38 D(9,11,14,15) -128.6554 -DE/DX = 0.0 ! ! D39 D(9,11,14,16) 75.8174 -DE/DX = 0.0 ! ! D40 D(12,11,14,1) -102.0134 -DE/DX = 0.0 ! ! D41 D(12,11,14,2) -75.8349 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 155.5308 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0037 -DE/DX = 0.0 ! ! D44 D(13,11,14,1) 102.4399 -DE/DX = 0.0 ! ! D45 D(13,11,14,2) 128.6183 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -0.0159 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -155.5431 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RPM6|ZDO|C6H10|HJT14|06-Dec-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||optim isation of sem optimised 42 cycloaddition TS using sem pm6||0,1|C,-0.3 845757216,1.4110679078,0.5056440194|H,-0.0797965106,1.0402915429,1.479 3328853|H,-0.2673666014,2.4812266802,0.3980545229|C,-1.2586186798,0.70 83776758,-0.2981640739|H,-1.835721226,1.2270110267,-1.063244223|C,-1.2 619114435,-0.702716543,-0.2981679525|H,-1.84160757,-1.2186666383,-1.06 3102423|C,-0.3909796302,-1.4094307488,0.5054505317|H,-0.0839836381,-1. 0399848911,1.4789372461|H,-0.2786965466,-2.4801140062,0.3978877595|C,1 .4544341365,-0.6940361125,-0.2396770671|H,1.9726106755,-1.2517377393,0 .5303188388|H,1.2985930417,-1.2455321828,-1.15900268|C,1.4576881808,0. 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