Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 648. 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 25-Feb-2018 ****************************************** %chk=H:\2017-2018 labs\computational\excercise 1\TS\yz20215_E1_TS_PM6_MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=ult rafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.38044 1.41012 0.50967 C 1.45617 0.69157 -0.25395 C 1.45678 -0.69018 -0.25409 C -0.37886 -1.41037 0.5098 C -1.25983 -0.70622 -0.28506 C -1.2606 0.7049 -0.28513 H -0.06471 1.04033 1.48024 H 1.29229 1.24388 -1.17139 H 1.29334 -1.24243 -1.17166 H -0.2645 -2.48072 0.40102 H -1.84568 -1.22388 -1.04413 H -1.84703 1.22183 -1.04425 H -0.06361 -1.04012 1.48036 H 1.98457 -1.24614 0.51063 H 1.98332 1.24782 0.51099 H -0.26726 2.48057 0.40075 Add virtual bond connecting atoms C1 and C2 Dist= 4.00D+00. Add virtual bond connecting atoms C4 and C3 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1148 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3798 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0856 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0819 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3818 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0833 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.0828 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1147 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0833 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.0828 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3798 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0856 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4111 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.0897 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0897 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 99.9233 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 87.3928 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 102.0619 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 121.7662 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 120.96 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 113.3668 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.8883 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 90.0684 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 89.6088 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 120.6512 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 120.9024 calculate D2E/DX2 analytically ! ! A12 A(8,2,15) 114.2053 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.886 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 120.6496 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 120.9032 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 90.0796 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 89.6066 calculate D2E/DX2 analytically ! ! A18 A(9,3,14) 114.2033 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 99.9236 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 102.0551 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 87.4049 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 120.9611 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 121.7633 calculate D2E/DX2 analytically ! ! A24 A(10,4,13) 113.3666 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 120.7118 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 120.1416 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 118.3421 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 120.7133 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 120.1412 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 118.3413 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -52.0597 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 70.7995 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -174.9951 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 69.7459 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -167.3949 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) -53.1895 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) -176.9096 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,8) -54.0503 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,15) 60.155 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 59.6239 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -109.9371 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -33.4724 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 156.9666 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,5) 170.2546 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,12) 0.6936 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0148 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 102.4629 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -102.0201 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -102.4807 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,9) -0.003 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 155.514 calculate D2E/DX2 analytically ! ! D22 D(15,2,3,4) 101.9945 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,9) -155.5278 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,14) -0.0109 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 52.0863 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 176.935 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) -69.7184 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,5) -70.7755 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,10) 54.0731 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,13) 167.4198 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) 175.0212 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,10) -60.1302 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,13) 53.2165 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) -59.6332 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,11) 109.9262 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,6) -170.256 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,11) -0.6966 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 33.4771 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,11) -156.9635 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) -0.0012 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,12) 169.7438 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,1) -169.7446 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,12) 0.0004 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380438 1.410117 0.509672 2 6 0 1.456165 0.691568 -0.253948 3 6 0 1.456777 -0.690182 -0.254091 4 6 0 -0.378859 -1.410374 0.509799 5 6 0 -1.259831 -0.706218 -0.285064 6 6 0 -1.260604 0.704897 -0.285129 7 1 0 -0.064708 1.040334 1.480244 8 1 0 1.292289 1.243882 -1.171387 9 1 0 1.293339 -1.242429 -1.171655 10 1 0 -0.264496 -2.480719 0.401021 11 1 0 -1.845680 -1.223878 -1.044133 12 1 0 -1.847031 1.221833 -1.044249 13 1 0 -0.063609 -1.040122 1.480356 14 1 0 1.984572 -1.246141 0.510629 15 1 0 1.983324 1.247820 0.510990 16 1 0 -0.267261 2.480573 0.400750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114838 0.000000 3 C 2.893086 1.381750 0.000000 4 C 2.820491 2.892885 2.114655 0.000000 5 C 2.425657 3.054735 2.716832 1.379766 0.000000 6 C 1.379759 2.716981 3.054729 2.425646 1.411115 7 H 1.085557 2.332834 2.884011 2.654510 2.755916 8 H 2.377311 1.083328 2.146880 3.558679 3.331933 9 H 3.558706 2.146868 1.083334 2.377339 2.755402 10 H 3.894079 3.667842 2.568652 1.081920 2.147151 11 H 3.391043 3.898141 3.437327 2.145006 1.089668 12 H 2.144998 3.437566 3.898115 3.391033 2.153728 13 H 2.654483 2.883795 2.332882 1.085564 2.158506 14 H 3.556540 2.149071 1.082799 2.369130 3.383902 15 H 2.369328 1.082794 2.149058 3.556108 3.869111 16 H 1.081919 2.568923 3.668080 3.894074 3.407517 6 7 8 9 10 6 C 0.000000 7 H 2.158524 0.000000 8 H 2.755580 2.985636 0.000000 9 H 3.331761 3.753381 2.486311 0.000000 10 H 3.407518 3.688150 4.332286 2.536439 0.000000 11 H 2.153735 3.830274 3.994106 3.141663 2.483599 12 H 1.089671 3.095591 3.141971 3.993838 4.278097 13 H 2.755871 2.080456 3.753249 2.985866 1.811254 14 H 3.869231 3.219887 3.083610 1.818762 2.567977 15 H 3.384027 2.275289 1.818774 3.083620 4.355088 16 H 2.147134 1.811249 2.536378 4.332283 4.961293 11 12 13 14 15 11 H 0.000000 12 H 2.445711 0.000000 13 H 3.095576 3.830230 0.000000 14 H 4.133837 4.815571 2.275491 0.000000 15 H 4.815493 4.134134 3.219361 2.493961 0.000000 16 H 4.278090 2.483570 3.688132 4.355597 2.568456 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 0.380435 -1.410118 0.509672 2 6 0 -1.456166 -0.691565 -0.253948 3 6 0 -1.456776 0.690185 -0.254091 4 6 0 0.378862 1.410373 0.509799 5 6 0 1.259832 0.706215 -0.285064 6 6 0 1.260603 -0.704900 -0.285129 7 1 0 0.064706 -1.040334 1.480244 8 1 0 -1.292292 -1.243879 -1.171387 9 1 0 -1.293336 1.242432 -1.171655 10 1 0 0.264501 2.480718 0.401021 11 1 0 1.845682 1.223874 -1.044133 12 1 0 1.847028 -1.221837 -1.044249 13 1 0 0.063611 1.040122 1.480356 14 1 0 -1.984569 1.246145 0.510629 15 1 0 -1.983327 -1.247816 0.510990 16 1 0 0.267256 -2.480574 0.400750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991496 3.8661920 2.4556755 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.718918111093 -2.664736382258 0.963140497600 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 C2 Shell 2 SP 6 bf 5 - 8 -2.751755782141 -1.306868423918 -0.479892171994 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 C3 Shell 3 SP 6 bf 9 - 12 -2.752906926374 1.304260662569 -0.480162402831 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 C4 Shell 4 SP 6 bf 13 - 16 0.715945191262 2.665219174134 0.963380492819 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 C5 Shell 5 SP 6 bf 17 - 20 2.380738266322 1.334553756693 -0.538692890345 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 C6 Shell 6 SP 6 bf 21 - 24 2.382193542378 -1.332067138312 -0.538815722544 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 25 - 25 0.122276315782 -1.965946557038 2.797255769847 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 H8 Shell 8 S 6 bf 26 - 26 -2.442077168153 -2.350591259940 -2.213600625623 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 H9 Shell 9 S 6 bf 27 - 27 -2.444051721164 2.347855615311 -2.214107072226 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 28 - 28 0.499834599866 4.687878536138 0.757819863536 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 H11 Shell 11 S 6 bf 29 - 29 3.487834442677 2.312787110591 -1.973125416308 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 H12 Shell 12 S 6 bf 30 - 30 3.490377960986 -2.308936884834 -1.973344624540 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 31 - 31 0.120207589426 1.965545518742 2.797467419174 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 H14 Shell 14 S 6 bf 32 - 32 -3.750292770753 2.354872964187 0.964948965509 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 H15 Shell 15 S 6 bf 33 - 33 -3.747944081689 -2.358030316749 0.965631156643 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.505040417782 -4.687604619860 0.757307747754 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 144.0471216869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860182369 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34934 -0.08943 -0.47057 0.36868 -0.04134 2 1PX 0.04141 -0.11781 -0.05600 -0.05843 -0.16476 3 1PY 0.09848 -0.03989 0.01109 -0.08498 -0.02315 4 1PZ -0.05784 0.03549 0.05756 0.12102 0.05071 5 2 C 1S 0.27703 0.50616 -0.11948 -0.12802 0.40900 6 1PX 0.04590 -0.04491 -0.03284 0.05741 -0.03681 7 1PY 0.06288 0.14402 0.08511 -0.08311 -0.27845 8 1PZ 0.01255 -0.00511 -0.01092 0.06220 -0.00316 9 3 C 1S 0.27705 0.50621 0.11923 -0.12800 -0.40900 10 1PX 0.04596 -0.04478 0.03280 0.05734 0.03708 11 1PY -0.06283 -0.14402 0.08522 0.08318 -0.27842 12 1PZ 0.01257 -0.00508 0.01093 0.06220 0.00323 13 4 C 1S 0.34938 -0.08921 0.47059 0.36867 0.04135 14 1PX 0.04152 -0.11785 0.05604 -0.05853 0.16480 15 1PY -0.09843 0.03976 0.01116 0.08491 -0.02301 16 1PZ -0.05786 0.03546 -0.05758 0.12104 -0.05066 17 5 C 1S 0.42078 -0.30396 0.28789 -0.26963 0.18320 18 1PX -0.08915 -0.01590 -0.08322 -0.14999 0.01596 19 1PY -0.06856 0.06947 0.20459 0.20385 0.12114 20 1PZ 0.05900 -0.01160 0.06471 0.17740 0.00873 21 6 C 1S 0.42076 -0.30408 -0.28779 -0.26962 -0.18320 22 1PX -0.08921 -0.01579 0.08300 -0.14977 -0.01609 23 1PY 0.06847 -0.06940 0.20472 -0.20404 0.12114 24 1PZ 0.05900 -0.01164 -0.06469 0.17738 -0.00869 25 7 H 1S 0.16152 -0.00779 -0.17525 0.23629 0.03398 26 8 H 1S 0.11892 0.19661 -0.08213 -0.05941 0.27196 27 9 H 1S 0.11893 0.19665 0.08202 -0.05942 -0.27195 28 10 H 1S 0.12146 -0.01623 0.22680 0.21652 -0.00738 29 11 H 1S 0.13872 -0.12360 0.13521 -0.18306 0.11910 30 12 H 1S 0.13872 -0.12365 -0.13517 -0.18306 -0.11912 31 13 H 1S 0.16154 -0.00772 0.17523 0.23629 -0.03393 32 14 H 1S 0.11321 0.21070 0.07928 -0.01903 -0.28971 33 15 H 1S 0.11320 0.21067 -0.07938 -0.01904 0.28971 34 16 H 1S 0.12144 -0.01634 -0.22680 0.21652 0.00735 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51235 1 1 C 1S -0.23982 0.06008 -0.00920 -0.00423 0.02876 2 1PX 0.14983 0.01566 -0.08305 -0.24088 -0.00975 3 1PY 0.11930 -0.34619 -0.09877 -0.04828 -0.04935 4 1PZ -0.25299 -0.15541 0.15885 0.30683 0.14778 5 2 C 1S 0.14379 0.01038 -0.00306 -0.02075 0.02206 6 1PX -0.03180 -0.00556 -0.20016 0.10993 0.11544 7 1PY -0.09366 -0.09577 -0.04469 -0.19077 0.56144 8 1PZ -0.04964 -0.13627 0.42620 -0.22202 -0.03000 9 3 C 1S -0.14379 0.01030 -0.00304 -0.02074 0.02209 10 1PX 0.03186 -0.00563 -0.20024 0.10975 0.11595 11 1PY -0.09366 0.09569 0.04462 0.19083 -0.56133 12 1PZ 0.04979 -0.13626 0.42616 -0.22204 -0.02983 13 4 C 1S 0.23980 0.06013 -0.00926 -0.00422 0.02881 14 1PX -0.14996 0.01527 -0.08317 -0.24091 -0.00972 15 1PY 0.11904 0.34626 0.09867 0.04803 0.04874 16 1PZ 0.25306 -0.15532 0.15879 0.30683 0.14796 17 5 C 1S -0.28060 0.00135 0.02508 -0.01991 -0.01973 18 1PX -0.07036 0.13005 0.20768 0.18663 0.14018 19 1PY -0.16671 0.29730 -0.03788 -0.28601 0.05538 20 1PZ 0.11742 -0.23163 -0.13235 -0.16012 -0.07074 21 6 C 1S 0.28061 0.00139 0.02504 -0.01988 -0.01982 22 1PX 0.07055 0.13038 0.20761 0.18632 0.14038 23 1PY -0.16655 -0.29716 0.03815 0.28621 -0.05522 24 1PZ -0.11740 -0.23169 -0.13230 -0.16010 -0.07096 25 7 H 1S -0.24391 -0.14808 0.10466 0.23686 0.10517 26 8 H 1S 0.12469 0.11917 -0.24209 0.19874 -0.17006 27 9 H 1S -0.12478 0.11909 -0.24208 0.19874 -0.17007 28 10 H 1S 0.18740 0.26316 0.05771 0.03529 0.03368 29 11 H 1S -0.25963 0.24389 0.13833 0.04720 0.10218 30 12 H 1S 0.25960 0.24394 0.13827 0.04723 0.10229 31 13 H 1S 0.24395 -0.14804 0.10459 0.23685 0.10542 32 14 H 1S -0.07762 -0.02118 0.28217 -0.07454 -0.25519 33 15 H 1S 0.07767 -0.02115 0.28216 -0.07457 -0.25522 34 16 H 1S -0.18745 0.26311 0.05772 0.03524 0.03411 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.05076 -0.00688 -0.05270 0.00573 -0.01050 2 1PX 0.08725 0.31316 -0.11300 0.07438 -0.10602 3 1PY 0.48471 0.04653 0.01152 -0.32983 0.05696 4 1PZ 0.11771 0.22548 0.29533 -0.03720 0.23677 5 2 C 1S 0.02238 0.01005 -0.00106 0.00358 -0.00034 6 1PX -0.00018 -0.30288 -0.11987 -0.16848 0.15855 7 1PY -0.00319 -0.03436 0.00171 0.10856 0.00100 8 1PZ 0.04543 -0.19020 0.26934 -0.04938 -0.37579 9 3 C 1S -0.02235 0.01005 0.00112 0.00357 0.00033 10 1PX 0.00037 -0.30357 0.11843 -0.16844 -0.15850 11 1PY -0.00388 0.03405 0.00196 -0.10872 0.00093 12 1PZ -0.04548 -0.18886 -0.27028 -0.04922 0.37581 13 4 C 1S -0.05072 -0.00715 0.05266 0.00575 0.01050 14 1PX -0.08778 0.31267 0.11462 0.07416 0.10590 15 1PY 0.48465 -0.04623 0.01134 0.32998 0.05684 16 1PZ -0.11752 0.22705 -0.29413 -0.03744 -0.23674 17 5 C 1S -0.06367 0.02326 -0.06553 0.04695 -0.02029 18 1PX 0.14285 0.28520 -0.25041 0.04253 -0.14717 19 1PY 0.00420 0.18510 -0.02499 -0.38703 0.00544 20 1PZ -0.20139 0.27561 0.20738 0.19855 0.13749 21 6 C 1S 0.06365 0.02291 0.06563 0.04699 0.02027 22 1PX -0.14271 0.28408 0.25193 0.04230 0.14713 23 1PY 0.00392 -0.18468 -0.02582 0.38706 0.00533 24 1PZ 0.20133 0.27665 -0.20602 0.19840 -0.13761 25 7 H 1S 0.18673 0.09075 0.20075 -0.15837 0.18456 26 8 H 1S -0.02456 0.09220 -0.19953 -0.03124 0.27943 27 9 H 1S 0.02436 0.09120 0.20001 -0.03137 -0.27946 28 10 H 1S 0.34735 -0.08512 0.05354 0.26972 0.06246 29 11 H 1S 0.12702 0.05521 -0.27243 -0.22258 -0.16181 30 12 H 1S -0.12691 0.05379 0.27281 -0.22236 0.16197 31 13 H 1S -0.18663 0.09181 -0.20021 -0.15859 -0.18445 32 14 H 1S -0.03513 0.02556 -0.20537 -0.00878 0.28239 33 15 H 1S 0.03481 0.02446 0.20549 -0.00890 -0.28241 34 16 H 1S -0.34733 -0.08486 -0.05408 0.26963 -0.06267 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.05774 -0.04417 -0.08128 0.01815 -0.04923 2 1PX 0.46829 0.03287 0.47989 0.03059 0.34798 3 1PY -0.16005 -0.03742 -0.14448 0.00633 -0.09804 4 1PZ 0.26417 -0.04386 0.28362 0.02174 0.17988 5 2 C 1S 0.02594 0.07498 0.04540 -0.07006 0.05846 6 1PX -0.21551 0.47852 0.21449 -0.48708 0.34849 7 1PY -0.02334 -0.09964 -0.04208 0.07000 -0.05613 8 1PZ -0.10799 0.18632 0.09098 -0.19692 0.14643 9 3 C 1S -0.02518 0.07525 0.04530 0.07015 -0.05849 10 1PX 0.22038 0.47613 0.21369 0.48728 -0.34847 11 1PY -0.02208 0.10034 0.04220 0.07055 -0.05648 12 1PZ 0.10987 0.18524 0.09071 0.19707 -0.14650 13 4 C 1S 0.05730 -0.04477 -0.08127 -0.01826 0.04925 14 1PX -0.46770 0.03761 0.47973 -0.02992 -0.34796 15 1PY -0.16014 0.03908 0.14496 0.00650 -0.09843 16 1PZ -0.26458 -0.04113 0.28363 -0.02132 -0.17992 17 5 C 1S 0.00052 0.00637 -0.00426 0.01677 0.05369 18 1PX -0.20481 0.34286 -0.22911 0.34348 0.30370 19 1PY -0.03528 0.02219 -0.04748 0.00943 0.00304 20 1PZ -0.25259 0.29792 -0.20922 0.29234 0.29853 21 6 C 1S -0.00045 0.00637 -0.00424 -0.01678 -0.05368 22 1PX 0.20840 0.34073 -0.22874 -0.34379 -0.30370 23 1PY -0.03529 -0.02148 0.04723 0.00914 0.00273 24 1PZ 0.25566 0.29530 -0.20885 -0.29262 -0.29851 25 7 H 1S -0.00713 -0.09701 0.01197 0.07275 0.01733 26 8 H 1S 0.07579 0.02313 0.04272 0.03131 -0.00196 27 9 H 1S -0.07553 0.02387 0.04275 -0.03124 0.00194 28 10 H 1S -0.04128 0.00892 0.00708 -0.00186 0.02131 29 11 H 1S 0.05370 -0.00692 -0.03354 -0.01100 -0.00100 30 12 H 1S -0.05377 -0.00638 -0.03356 0.01095 0.00101 31 13 H 1S 0.00613 -0.09707 0.01208 -0.07274 -0.01734 32 14 H 1S -0.05215 0.01037 0.04860 -0.04303 -0.00080 33 15 H 1S 0.05222 0.00981 0.04850 0.04307 0.00080 34 16 H 1S 0.04137 0.00852 0.00708 0.00185 -0.02129 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.03953 -0.14399 -0.02927 -0.01859 0.14542 2 1PX 0.12989 -0.22014 -0.00111 -0.00916 0.10918 3 1PY 0.22594 -0.08940 0.00181 -0.03998 0.40404 4 1PZ -0.02696 0.31189 -0.00555 -0.01831 0.07991 5 2 C 1S 0.01087 0.00309 0.20509 -0.02543 0.01624 6 1PX 0.00023 0.01141 0.06831 0.17193 0.00049 7 1PY 0.02357 -0.00189 0.62757 0.01975 -0.01618 8 1PZ 0.00049 -0.00454 0.02494 -0.39936 -0.04768 9 3 C 1S -0.01087 0.00309 -0.20520 -0.02442 0.01617 10 1PX -0.00025 0.01144 -0.06800 0.17240 0.00050 11 1PY 0.02358 0.00183 0.62741 -0.02286 0.01623 12 1PZ -0.00049 -0.00453 -0.02710 -0.39926 -0.04771 13 4 C 1S -0.03956 -0.14401 0.02914 -0.01876 0.14539 14 1PX -0.13019 -0.22025 0.00103 -0.00923 0.10962 15 1PY 0.22584 0.08907 0.00206 0.03996 -0.40394 16 1PZ 0.02705 0.31196 0.00547 -0.01830 0.07990 17 5 C 1S -0.14342 0.07217 0.00629 0.02409 -0.24198 18 1PX -0.05748 -0.29672 -0.00662 -0.00118 0.07239 19 1PY 0.56922 0.06203 -0.03696 0.01734 -0.15064 20 1PZ 0.04743 0.29520 -0.00631 0.00461 -0.06974 21 6 C 1S 0.14345 0.07210 -0.00616 0.02410 -0.24201 22 1PX 0.05679 -0.29661 0.00661 -0.00117 0.07223 23 1PY 0.56927 -0.06248 -0.03705 -0.01713 0.15077 24 1PZ -0.04731 0.29519 0.00637 0.00456 -0.06972 25 7 H 1S -0.07521 -0.20588 0.01966 0.03859 -0.28607 26 8 H 1S 0.00329 -0.00748 0.16574 -0.36613 -0.06334 27 9 H 1S -0.00328 -0.00745 -0.16761 -0.36533 -0.06334 28 10 H 1S -0.24691 0.04562 -0.02667 -0.02816 0.29821 29 11 H 1S -0.11073 0.31076 0.01447 -0.02081 0.16605 30 12 H 1S 0.11078 0.31074 -0.01454 -0.02073 0.16610 31 13 H 1S 0.07518 -0.20594 -0.01943 0.03867 -0.28608 32 14 H 1S -0.00908 0.00539 -0.16445 0.41287 0.02799 33 15 H 1S 0.00907 0.00536 0.16652 0.41196 0.02796 34 16 H 1S 0.24691 0.04554 0.02650 -0.02830 0.29819 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.21335 0.16678 0.39965 -0.00838 0.18663 2 1PX 0.23196 -0.01940 -0.04580 -0.01071 -0.05077 3 1PY 0.03888 0.11582 -0.14264 0.01545 -0.36975 4 1PZ -0.34144 0.15115 0.14479 -0.01123 -0.00768 5 2 C 1S 0.00714 0.08895 0.09919 -0.47077 0.02671 6 1PX -0.01920 -0.03850 -0.02245 0.13197 0.00498 7 1PY 0.00768 0.02378 -0.06792 -0.03109 0.04022 8 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0.00000 0.86250 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 13 H 1S 0.85080 32 14 H 1S 0.00000 0.86255 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.86534 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98520 3 1PY 1.08812 4 1PZ 1.07116 5 2 C 1S 1.11901 6 1PX 1.02284 7 1PY 1.02277 8 1PZ 1.11572 9 3 C 1S 1.11900 10 1PX 1.02286 11 1PY 1.02275 12 1PZ 1.11572 13 4 C 1S 1.12397 14 1PX 0.98517 15 1PY 1.08814 16 1PZ 1.07114 17 5 C 1S 1.10057 18 1PX 1.00953 19 1PY 0.99312 20 1PZ 1.05070 21 6 C 1S 1.10056 22 1PX 1.00958 23 1PY 0.99305 24 1PZ 1.05069 25 7 H 1S 0.85079 26 8 H 1S 0.85614 27 9 H 1S 0.85615 28 10 H 1S 0.86534 29 11 H 1S 0.86249 30 12 H 1S 0.86250 31 13 H 1S 0.85080 32 14 H 1S 0.86255 33 15 H 1S 0.86255 34 16 H 1S 0.86534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268465 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280339 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280323 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268422 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153920 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153884 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 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 0.850793 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856141 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856146 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865340 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862495 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862498 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850796 0.000000 0.000000 0.000000 14 H 0.000000 0.862548 0.000000 0.000000 15 H 0.000000 0.000000 0.862553 0.000000 16 H 0.000000 0.000000 0.000000 0.865338 Mulliken charges: 1 1 C -0.268465 2 C -0.280339 3 C -0.280323 4 C -0.268422 5 C -0.153920 6 C -0.153884 7 H 0.149207 8 H 0.143859 9 H 0.143854 10 H 0.134660 11 H 0.137505 12 H 0.137502 13 H 0.149204 14 H 0.137452 15 H 0.137447 16 H 0.134662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015405 2 C 0.000967 3 C 0.000984 4 C 0.015441 5 C -0.016415 6 C -0.016382 APT charges: 1 1 C -0.268465 2 C -0.280339 3 C -0.280323 4 C -0.268422 5 C -0.153920 6 C -0.153884 7 H 0.149207 8 H 0.143859 9 H 0.143854 10 H 0.134660 11 H 0.137505 12 H 0.137502 13 H 0.149204 14 H 0.137452 15 H 0.137447 16 H 0.134662 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015405 2 C 0.000967 3 C 0.000984 4 C 0.015441 5 C -0.016415 6 C -0.016382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0001 Z= 0.1478 Tot= 0.5518 N-N= 1.440471216869D+02 E-N=-2.461442146098D+02 KE=-2.102706613047D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057661 -1.075207 2 O -0.952668 -0.971433 3 O -0.926217 -0.941260 4 O -0.805963 -0.818324 5 O -0.751844 -0.777569 6 O -0.656494 -0.680203 7 O -0.619264 -0.613090 8 O -0.588256 -0.586489 9 O -0.530476 -0.499586 10 O -0.512346 -0.489807 11 O -0.501748 -0.505151 12 O -0.462290 -0.453823 13 O -0.461048 -0.480587 14 O -0.440218 -0.447708 15 O -0.429249 -0.457709 16 O -0.327548 -0.360858 17 O -0.325331 -0.354728 18 V 0.017320 -0.260071 19 V 0.030667 -0.254563 20 V 0.098259 -0.218328 21 V 0.184945 -0.168040 22 V 0.193658 -0.188137 23 V 0.209700 -0.151705 24 V 0.210097 -0.237065 25 V 0.216293 -0.211594 26 V 0.218227 -0.178890 27 V 0.224917 -0.243706 28 V 0.229012 -0.244548 29 V 0.234956 -0.245859 30 V 0.238251 -0.189017 31 V 0.239728 -0.207081 32 V 0.244455 -0.201745 33 V 0.244616 -0.228607 34 V 0.249276 -0.209639 Total kinetic energy from orbitals=-2.102706613047D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.475 -0.003 60.149 -7.644 -0.005 24.973 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 -0.000005479 -0.000001142 -0.000001165 2 6 0.000005125 -0.000002994 -0.000002100 3 6 0.000004631 0.000004135 0.000001037 4 6 -0.000004285 -0.000001279 -0.000000610 5 6 0.000000950 -0.000001313 0.000001301 6 6 0.000001983 0.000002692 0.000002050 7 1 -0.000000497 0.000000189 -0.000000790 8 1 -0.000000296 -0.000000557 0.000000264 9 1 0.000000462 0.000000762 -0.000000056 10 1 -0.000006715 -0.000001920 0.000001273 11 1 -0.000000118 0.000000430 0.000000359 12 1 0.000000459 -0.000000242 0.000000372 13 1 0.000002356 -0.000001258 -0.000002015 14 1 0.000002231 0.000002662 0.000000212 15 1 0.000001528 -0.000000215 -0.000000850 16 1 -0.000002335 0.000000049 0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006715 RMS 0.000002225 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008977 RMS 0.000001740 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10194 0.00172 0.00751 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10733 Eigenvalues --- 0.11016 0.12590 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40488 0.56161 Eigenvalues --- 0.56704 0.64386 Eigenvectors required to have negative eigenvalues: R8 R1 R5 R14 D21 1 -0.59268 -0.59263 0.16020 -0.15734 -0.15623 D23 D12 D38 R11 R2 1 0.15617 -0.13974 0.13974 0.13639 0.13637 RFO step: Lambda0=8.511911384D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012693 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99646 0.00001 0.00000 -0.00020 -0.00020 3.99626 R2 2.60737 0.00000 0.00000 0.00001 0.00001 2.60738 R3 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R4 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R5 2.61113 0.00000 0.00000 0.00001 0.00001 2.61114 R6 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 R7 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R8 3.99612 0.00001 0.00000 0.00014 0.00014 3.99626 R9 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R10 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R11 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R12 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R13 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R14 2.66662 0.00000 0.00000 -0.00002 -0.00002 2.66661 R15 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R16 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 A1 1.74399 0.00000 0.00000 0.00002 0.00002 1.74401 A2 1.52529 0.00000 0.00000 0.00008 0.00008 1.52537 A3 1.78132 0.00000 0.00000 0.00003 0.00003 1.78134 A4 2.12522 0.00000 0.00000 -0.00001 -0.00002 2.12521 A5 2.11115 0.00000 0.00000 -0.00002 -0.00002 2.11113 A6 1.97862 0.00000 0.00000 -0.00001 -0.00001 1.97862 A7 1.91791 0.00000 0.00000 -0.00001 -0.00001 1.91790 A8 1.57199 0.00000 0.00000 0.00010 0.00010 1.57209 A9 1.56397 0.00000 0.00000 0.00004 0.00004 1.56401 A10 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A11 2.11014 0.00000 0.00000 -0.00002 -0.00002 2.11013 A12 1.99326 0.00000 0.00000 -0.00001 -0.00001 1.99325 A13 1.91787 0.00000 0.00000 0.00003 0.00003 1.91790 A14 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A15 2.11016 0.00000 0.00000 -0.00003 -0.00003 2.11013 A16 1.57219 0.00000 0.00000 -0.00010 -0.00010 1.57209 A17 1.56393 0.00000 0.00000 0.00008 0.00008 1.56401 A18 1.99322 0.00000 0.00000 0.00002 0.00002 1.99325 A19 1.74400 0.00000 0.00000 0.00001 0.00001 1.74401 A20 1.78120 0.00001 0.00000 0.00015 0.00015 1.78134 A21 1.52550 0.00000 0.00000 -0.00013 -0.00013 1.52537 A22 2.11117 0.00000 0.00000 -0.00004 -0.00004 2.11113 A23 2.12517 0.00000 0.00000 0.00004 0.00004 2.12521 A24 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A25 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A26 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A27 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A28 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A29 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A30 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 D1 -0.90861 0.00000 0.00000 -0.00021 -0.00021 -0.90882 D2 1.23569 0.00000 0.00000 -0.00019 -0.00019 1.23549 D3 -3.05424 0.00000 0.00000 -0.00020 -0.00020 -3.05445 D4 1.21729 0.00000 0.00000 -0.00021 -0.00021 1.21709 D5 -2.92159 0.00000 0.00000 -0.00019 -0.00019 -2.92179 D6 -0.92833 0.00000 0.00000 -0.00021 -0.00021 -0.92854 D7 -3.08765 0.00000 0.00000 -0.00020 -0.00020 -3.08785 D8 -0.94336 0.00000 0.00000 -0.00018 -0.00018 -0.94354 D9 1.04990 0.00000 0.00000 -0.00019 -0.00019 1.04971 D10 1.04063 0.00000 0.00000 0.00006 0.00006 1.04069 D11 -1.91876 0.00000 0.00000 0.00005 0.00005 -1.91871 D12 -0.58420 0.00000 0.00000 -0.00005 -0.00005 -0.58425 D13 2.73958 0.00000 0.00000 -0.00005 -0.00005 2.73953 D14 2.97150 0.00000 0.00000 0.00009 0.00009 2.97159 D15 0.01211 0.00000 0.00000 0.00009 0.00009 0.01219 D16 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D17 1.78832 0.00000 0.00000 0.00015 0.00015 1.78847 D18 -1.78059 0.00000 0.00000 0.00016 0.00016 -1.78043 D19 -1.78863 0.00000 0.00000 0.00016 0.00016 -1.78847 D20 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D21 2.71423 0.00000 0.00000 0.00006 0.00006 2.71429 D22 1.78014 0.00000 0.00000 0.00029 0.00029 1.78043 D23 -2.71447 0.00000 0.00000 0.00018 0.00018 -2.71429 D24 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D25 0.90908 0.00000 0.00000 -0.00026 -0.00026 0.90882 D26 3.08810 0.00000 0.00000 -0.00024 -0.00024 3.08785 D27 -1.21681 0.00000 0.00000 -0.00027 -0.00027 -1.21709 D28 -1.23527 0.00000 0.00000 -0.00023 -0.00023 -1.23549 D29 0.94375 0.00000 0.00000 -0.00021 -0.00021 0.94354 D30 2.92203 0.00000 0.00000 -0.00024 -0.00024 2.92179 D31 3.05470 0.00000 0.00000 -0.00025 -0.00025 3.05445 D32 -1.04947 0.00000 0.00000 -0.00024 -0.00024 -1.04971 D33 0.92880 0.00000 0.00000 -0.00026 -0.00026 0.92854 D34 -1.04080 0.00000 0.00000 0.00011 0.00011 -1.04069 D35 1.91857 0.00000 0.00000 0.00014 0.00014 1.91871 D36 -2.97153 0.00000 0.00000 -0.00007 -0.00007 -2.97159 D37 -0.01216 0.00000 0.00000 -0.00003 -0.00003 -0.01219 D38 0.58429 0.00000 0.00000 -0.00004 -0.00004 0.58425 D39 -2.73953 0.00000 0.00000 0.00000 0.00000 -2.73953 D40 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D41 2.96259 0.00000 0.00000 0.00003 0.00003 2.96261 D42 -2.96260 0.00000 0.00000 -0.00001 -0.00001 -2.96261 D43 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000388 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-2.687205D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1148 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0856 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0819 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3818 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0833 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0828 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1147 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0833 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0828 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3798 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0819 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0856 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4111 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.9233 -DE/DX = 0.0 ! ! A2 A(2,1,7) 87.3928 -DE/DX = 0.0 ! ! A3 A(2,1,16) 102.0619 -DE/DX = 0.0 ! ! A4 A(6,1,7) 121.7662 -DE/DX = 0.0 ! ! A5 A(6,1,16) 120.96 -DE/DX = 0.0 ! ! A6 A(7,1,16) 113.3668 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8883 -DE/DX = 0.0 ! ! A8 A(1,2,8) 90.0684 -DE/DX = 0.0 ! ! A9 A(1,2,15) 89.6088 -DE/DX = 0.0 ! ! A10 A(3,2,8) 120.6512 -DE/DX = 0.0 ! ! A11 A(3,2,15) 120.9024 -DE/DX = 0.0 ! ! A12 A(8,2,15) 114.2053 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.886 -DE/DX = 0.0 ! ! A14 A(2,3,9) 120.6496 -DE/DX = 0.0 ! ! A15 A(2,3,14) 120.9032 -DE/DX = 0.0 ! ! A16 A(4,3,9) 90.0796 -DE/DX = 0.0 ! ! A17 A(4,3,14) 89.6066 -DE/DX = 0.0 ! ! A18 A(9,3,14) 114.2033 -DE/DX = 0.0 ! ! A19 A(3,4,5) 99.9236 -DE/DX = 0.0 ! ! A20 A(3,4,10) 102.0551 -DE/DX = 0.0 ! ! A21 A(3,4,13) 87.4049 -DE/DX = 0.0 ! ! A22 A(5,4,10) 120.9611 -DE/DX = 0.0 ! ! A23 A(5,4,13) 121.7633 -DE/DX = 0.0 ! ! A24 A(10,4,13) 113.3666 -DE/DX = 0.0 ! ! A25 A(4,5,6) 120.7118 -DE/DX = 0.0 ! ! A26 A(4,5,11) 120.1416 -DE/DX = 0.0 ! ! A27 A(6,5,11) 118.3421 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.7133 -DE/DX = 0.0 ! ! A29 A(1,6,12) 120.1412 -DE/DX = 0.0 ! ! A30 A(5,6,12) 118.3413 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -52.0597 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 70.7995 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -174.9951 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 69.7459 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -167.3949 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) -53.1895 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -176.9096 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) -54.0503 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) 60.155 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 59.6239 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -109.9371 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -33.4724 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 156.9666 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) 170.2546 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) 0.6936 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0148 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 102.4629 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -102.0201 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -102.4807 -DE/DX = 0.0 ! ! D20 D(8,2,3,9) -0.003 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 155.514 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) 101.9945 -DE/DX = 0.0 ! ! D23 D(15,2,3,9) -155.5278 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) -0.0109 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 52.0863 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 176.935 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -69.7184 -DE/DX = 0.0 ! ! D28 D(9,3,4,5) -70.7755 -DE/DX = 0.0 ! ! D29 D(9,3,4,10) 54.0731 -DE/DX = 0.0 ! ! D30 D(9,3,4,13) 167.4198 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 175.0212 -DE/DX = 0.0 ! ! D32 D(14,3,4,10) -60.1302 -DE/DX = 0.0 ! ! D33 D(14,3,4,13) 53.2165 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -59.6332 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) 109.9262 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) -170.256 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) -0.6966 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 33.4771 -DE/DX = 0.0 ! ! D39 D(13,4,5,11) -156.9635 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -0.0012 -DE/DX = 0.0 ! ! D41 D(4,5,6,12) 169.7438 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) -169.7446 -DE/DX = 0.0 ! ! D43 D(11,5,6,12) 0.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380438 1.410117 0.509672 2 6 0 1.456165 0.691568 -0.253948 3 6 0 1.456777 -0.690182 -0.254091 4 6 0 -0.378859 -1.410374 0.509799 5 6 0 -1.259831 -0.706218 -0.285064 6 6 0 -1.260604 0.704897 -0.285129 7 1 0 -0.064708 1.040334 1.480244 8 1 0 1.292289 1.243882 -1.171387 9 1 0 1.293339 -1.242429 -1.171655 10 1 0 -0.264496 -2.480719 0.401021 11 1 0 -1.845680 -1.223878 -1.044133 12 1 0 -1.847031 1.221833 -1.044249 13 1 0 -0.063609 -1.040122 1.480356 14 1 0 1.984572 -1.246141 0.510629 15 1 0 1.983324 1.247820 0.510990 16 1 0 -0.267261 2.480573 0.400750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114838 0.000000 3 C 2.893086 1.381750 0.000000 4 C 2.820491 2.892885 2.114655 0.000000 5 C 2.425657 3.054735 2.716832 1.379766 0.000000 6 C 1.379759 2.716981 3.054729 2.425646 1.411115 7 H 1.085557 2.332834 2.884011 2.654510 2.755916 8 H 2.377311 1.083328 2.146880 3.558679 3.331933 9 H 3.558706 2.146868 1.083334 2.377339 2.755402 10 H 3.894079 3.667842 2.568652 1.081920 2.147151 11 H 3.391043 3.898141 3.437327 2.145006 1.089668 12 H 2.144998 3.437566 3.898115 3.391033 2.153728 13 H 2.654483 2.883795 2.332882 1.085564 2.158506 14 H 3.556540 2.149071 1.082799 2.369130 3.383902 15 H 2.369328 1.082794 2.149058 3.556108 3.869111 16 H 1.081919 2.568923 3.668080 3.894074 3.407517 6 7 8 9 10 6 C 0.000000 7 H 2.158524 0.000000 8 H 2.755580 2.985636 0.000000 9 H 3.331761 3.753381 2.486311 0.000000 10 H 3.407518 3.688150 4.332286 2.536439 0.000000 11 H 2.153735 3.830274 3.994106 3.141663 2.483599 12 H 1.089671 3.095591 3.141971 3.993838 4.278097 13 H 2.755871 2.080456 3.753249 2.985866 1.811254 14 H 3.869231 3.219887 3.083610 1.818762 2.567977 15 H 3.384027 2.275289 1.818774 3.083620 4.355088 16 H 2.147134 1.811249 2.536378 4.332283 4.961293 11 12 13 14 15 11 H 0.000000 12 H 2.445711 0.000000 13 H 3.095576 3.830230 0.000000 14 H 4.133837 4.815571 2.275491 0.000000 15 H 4.815493 4.134134 3.219361 2.493961 0.000000 16 H 4.278090 2.483570 3.688132 4.355597 2.568456 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 0.380435 -1.410118 0.509672 2 6 0 -1.456166 -0.691565 -0.253948 3 6 0 -1.456776 0.690185 -0.254091 4 6 0 0.378862 1.410373 0.509799 5 6 0 1.259832 0.706215 -0.285064 6 6 0 1.260603 -0.704900 -0.285129 7 1 0 0.064706 -1.040334 1.480244 8 1 0 -1.292292 -1.243879 -1.171387 9 1 0 -1.293336 1.242432 -1.171655 10 1 0 0.264501 2.480718 0.401021 11 1 0 1.845682 1.223874 -1.044133 12 1 0 1.847028 -1.221837 -1.044249 13 1 0 0.063611 1.040122 1.480356 14 1 0 -1.984569 1.246145 0.510629 15 1 0 -1.983327 -1.247816 0.510990 16 1 0 0.267256 -2.480574 0.400750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991496 3.8661920 2.4556755 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C6H10|YZ20215|25-Feb-2018| 0||# opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid= ultrafine pop=full||Title Card Required||0,1|C,-0.380438,1.410117,0.50 9672|C,1.456165,0.691568,-0.253948|C,1.456777,-0.690182,-0.254091|C,-0 .378859,-1.410374,0.509799|C,-1.259831,-0.706218,-0.285064|C,-1.260604 ,0.704897,-0.285129|H,-0.064708,1.040334,1.480244|H,1.292289,1.243882, -1.171387|H,1.293339,-1.242429,-1.171655|H,-0.264496,-2.480719,0.40102 1|H,-1.84568,-1.223878,-1.044133|H,-1.847031,1.221833,-1.044249|H,-0.0 63609,-1.040122,1.480356|H,1.984572,-1.246141,0.510629|H,1.983324,1.24 782,0.51099|H,-0.267261,2.480573,0.40075||Version=EM64W-G09RevD.01|Sta te=1-A|HF=0.1128602|RMSD=8.289e-009|RMSF=2.225e-006|Dipole=0.2091671,0 .0000437,0.0581386|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H10)]||@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 25 22:19:03 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\2017-2018 labs\computational\excercise 1\TS\yz20215_E1_TS_PM6_MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.380438,1.410117,0.509672 C,0,1.456165,0.691568,-0.253948 C,0,1.456777,-0.690182,-0.254091 C,0,-0.378859,-1.410374,0.509799 C,0,-1.259831,-0.706218,-0.285064 C,0,-1.260604,0.704897,-0.285129 H,0,-0.064708,1.040334,1.480244 H,0,1.292289,1.243882,-1.171387 H,0,1.293339,-1.242429,-1.171655 H,0,-0.264496,-2.480719,0.401021 H,0,-1.84568,-1.223878,-1.044133 H,0,-1.847031,1.221833,-1.044249 H,0,-0.063609,-1.040122,1.480356 H,0,1.984572,-1.246141,0.510629 H,0,1.983324,1.24782,0.51099 H,0,-0.267261,2.480573,0.40075 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1148 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3798 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0856 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0819 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3818 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0833 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.0828 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1147 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0833 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.0828 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3798 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0856 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4111 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.0897 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0897 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 99.9233 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 87.3928 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 102.0619 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 121.7662 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 120.96 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 113.3668 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.8883 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 90.0684 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 89.6088 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 120.6512 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 120.9024 calculate D2E/DX2 analytically ! ! A12 A(8,2,15) 114.2053 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.886 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 120.6496 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 120.9032 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 90.0796 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 89.6066 calculate D2E/DX2 analytically ! ! A18 A(9,3,14) 114.2033 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 99.9236 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 102.0551 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 87.4049 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 120.9611 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 121.7633 calculate D2E/DX2 analytically ! ! A24 A(10,4,13) 113.3666 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 120.7118 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 120.1416 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 118.3421 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 120.7133 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 120.1412 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 118.3413 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -52.0597 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 70.7995 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -174.9951 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 69.7459 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -167.3949 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) -53.1895 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) -176.9096 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,8) -54.0503 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,15) 60.155 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 59.6239 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -109.9371 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -33.4724 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 156.9666 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,5) 170.2546 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,12) 0.6936 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0148 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 102.4629 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -102.0201 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -102.4807 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,9) -0.003 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 155.514 calculate D2E/DX2 analytically ! ! D22 D(15,2,3,4) 101.9945 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,9) -155.5278 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,14) -0.0109 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 52.0863 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 176.935 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) -69.7184 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,5) -70.7755 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,10) 54.0731 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,13) 167.4198 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) 175.0212 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,10) -60.1302 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,13) 53.2165 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) -59.6332 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,11) 109.9262 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,6) -170.256 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,11) -0.6966 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 33.4771 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,11) -156.9635 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) -0.0012 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,12) 169.7438 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,1) -169.7446 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,12) 0.0004 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 -0.380438 1.410117 0.509672 2 6 0 1.456165 0.691568 -0.253948 3 6 0 1.456777 -0.690182 -0.254091 4 6 0 -0.378859 -1.410374 0.509799 5 6 0 -1.259831 -0.706218 -0.285064 6 6 0 -1.260604 0.704897 -0.285129 7 1 0 -0.064708 1.040334 1.480244 8 1 0 1.292289 1.243882 -1.171387 9 1 0 1.293339 -1.242429 -1.171655 10 1 0 -0.264496 -2.480719 0.401021 11 1 0 -1.845680 -1.223878 -1.044133 12 1 0 -1.847031 1.221833 -1.044249 13 1 0 -0.063609 -1.040122 1.480356 14 1 0 1.984572 -1.246141 0.510629 15 1 0 1.983324 1.247820 0.510990 16 1 0 -0.267261 2.480573 0.400750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114838 0.000000 3 C 2.893086 1.381750 0.000000 4 C 2.820491 2.892885 2.114655 0.000000 5 C 2.425657 3.054735 2.716832 1.379766 0.000000 6 C 1.379759 2.716981 3.054729 2.425646 1.411115 7 H 1.085557 2.332834 2.884011 2.654510 2.755916 8 H 2.377311 1.083328 2.146880 3.558679 3.331933 9 H 3.558706 2.146868 1.083334 2.377339 2.755402 10 H 3.894079 3.667842 2.568652 1.081920 2.147151 11 H 3.391043 3.898141 3.437327 2.145006 1.089668 12 H 2.144998 3.437566 3.898115 3.391033 2.153728 13 H 2.654483 2.883795 2.332882 1.085564 2.158506 14 H 3.556540 2.149071 1.082799 2.369130 3.383902 15 H 2.369328 1.082794 2.149058 3.556108 3.869111 16 H 1.081919 2.568923 3.668080 3.894074 3.407517 6 7 8 9 10 6 C 0.000000 7 H 2.158524 0.000000 8 H 2.755580 2.985636 0.000000 9 H 3.331761 3.753381 2.486311 0.000000 10 H 3.407518 3.688150 4.332286 2.536439 0.000000 11 H 2.153735 3.830274 3.994106 3.141663 2.483599 12 H 1.089671 3.095591 3.141971 3.993838 4.278097 13 H 2.755871 2.080456 3.753249 2.985866 1.811254 14 H 3.869231 3.219887 3.083610 1.818762 2.567977 15 H 3.384027 2.275289 1.818774 3.083620 4.355088 16 H 2.147134 1.811249 2.536378 4.332283 4.961293 11 12 13 14 15 11 H 0.000000 12 H 2.445711 0.000000 13 H 3.095576 3.830230 0.000000 14 H 4.133837 4.815571 2.275491 0.000000 15 H 4.815493 4.134134 3.219361 2.493961 0.000000 16 H 4.278090 2.483570 3.688132 4.355597 2.568456 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 0.380435 -1.410118 0.509672 2 6 0 -1.456166 -0.691565 -0.253948 3 6 0 -1.456776 0.690185 -0.254091 4 6 0 0.378862 1.410373 0.509799 5 6 0 1.259832 0.706215 -0.285064 6 6 0 1.260603 -0.704900 -0.285129 7 1 0 0.064706 -1.040334 1.480244 8 1 0 -1.292292 -1.243879 -1.171387 9 1 0 -1.293336 1.242432 -1.171655 10 1 0 0.264501 2.480718 0.401021 11 1 0 1.845682 1.223874 -1.044133 12 1 0 1.847028 -1.221837 -1.044249 13 1 0 0.063611 1.040122 1.480356 14 1 0 -1.984569 1.246145 0.510629 15 1 0 -1.983327 -1.247816 0.510990 16 1 0 0.267256 -2.480574 0.400750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991496 3.8661920 2.4556755 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.718918111093 -2.664736382258 0.963140497600 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 C2 Shell 2 SP 6 bf 5 - 8 -2.751755782141 -1.306868423918 -0.479892171994 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 C3 Shell 3 SP 6 bf 9 - 12 -2.752906926374 1.304260662569 -0.480162402831 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 C4 Shell 4 SP 6 bf 13 - 16 0.715945191262 2.665219174134 0.963380492819 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 C5 Shell 5 SP 6 bf 17 - 20 2.380738266322 1.334553756693 -0.538692890345 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 C6 Shell 6 SP 6 bf 21 - 24 2.382193542378 -1.332067138312 -0.538815722544 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 25 - 25 0.122276315782 -1.965946557038 2.797255769847 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 H8 Shell 8 S 6 bf 26 - 26 -2.442077168153 -2.350591259940 -2.213600625623 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 H9 Shell 9 S 6 bf 27 - 27 -2.444051721164 2.347855615311 -2.214107072226 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 28 - 28 0.499834599866 4.687878536138 0.757819863536 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 H11 Shell 11 S 6 bf 29 - 29 3.487834442677 2.312787110591 -1.973125416308 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 H12 Shell 12 S 6 bf 30 - 30 3.490377960986 -2.308936884834 -1.973344624540 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 31 - 31 0.120207589426 1.965545518742 2.797467419174 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 H14 Shell 14 S 6 bf 32 - 32 -3.750292770753 2.354872964187 0.964948965509 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 H15 Shell 15 S 6 bf 33 - 33 -3.747944081689 -2.358030316749 0.965631156643 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.505040417782 -4.687604619860 0.757307747754 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 144.0471216869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 1\TS\yz20215_E1_TS_PM6_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860182368 A.U. after 2 cycles NFock= 1 Conv=0.10D-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=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.97D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.76D-09 Max=5.46D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34934 -0.08943 -0.47057 0.36868 -0.04134 2 1PX 0.04141 -0.11781 -0.05600 -0.05843 -0.16476 3 1PY 0.09848 -0.03989 0.01109 -0.08498 -0.02315 4 1PZ -0.05784 0.03549 0.05756 0.12102 0.05071 5 2 C 1S 0.27703 0.50616 -0.11948 -0.12802 0.40900 6 1PX 0.04590 -0.04491 -0.03284 0.05741 -0.03681 7 1PY 0.06288 0.14402 0.08511 -0.08311 -0.27845 8 1PZ 0.01255 -0.00511 -0.01092 0.06220 -0.00316 9 3 C 1S 0.27705 0.50621 0.11923 -0.12800 -0.40900 10 1PX 0.04596 -0.04478 0.03280 0.05734 0.03708 11 1PY -0.06283 -0.14402 0.08522 0.08318 -0.27842 12 1PZ 0.01257 -0.00508 0.01093 0.06220 0.00323 13 4 C 1S 0.34938 -0.08921 0.47059 0.36867 0.04135 14 1PX 0.04152 -0.11785 0.05604 -0.05853 0.16480 15 1PY -0.09843 0.03976 0.01116 0.08491 -0.02301 16 1PZ -0.05786 0.03546 -0.05758 0.12104 -0.05066 17 5 C 1S 0.42078 -0.30396 0.28789 -0.26963 0.18320 18 1PX -0.08915 -0.01590 -0.08322 -0.14999 0.01596 19 1PY -0.06856 0.06947 0.20459 0.20385 0.12114 20 1PZ 0.05900 -0.01160 0.06471 0.17740 0.00873 21 6 C 1S 0.42076 -0.30408 -0.28779 -0.26962 -0.18320 22 1PX -0.08921 -0.01579 0.08300 -0.14977 -0.01609 23 1PY 0.06847 -0.06940 0.20472 -0.20404 0.12114 24 1PZ 0.05900 -0.01164 -0.06469 0.17738 -0.00869 25 7 H 1S 0.16152 -0.00779 -0.17525 0.23629 0.03398 26 8 H 1S 0.11892 0.19661 -0.08213 -0.05941 0.27196 27 9 H 1S 0.11893 0.19665 0.08202 -0.05942 -0.27195 28 10 H 1S 0.12146 -0.01623 0.22680 0.21652 -0.00738 29 11 H 1S 0.13872 -0.12360 0.13521 -0.18306 0.11910 30 12 H 1S 0.13872 -0.12365 -0.13517 -0.18306 -0.11912 31 13 H 1S 0.16154 -0.00772 0.17523 0.23629 -0.03393 32 14 H 1S 0.11321 0.21070 0.07928 -0.01903 -0.28971 33 15 H 1S 0.11320 0.21067 -0.07938 -0.01904 0.28971 34 16 H 1S 0.12144 -0.01634 -0.22680 0.21652 0.00735 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51235 1 1 C 1S -0.23982 0.06008 -0.00920 -0.00423 0.02876 2 1PX 0.14983 0.01566 -0.08305 -0.24088 -0.00975 3 1PY 0.11930 -0.34619 -0.09877 -0.04828 -0.04935 4 1PZ -0.25299 -0.15541 0.15885 0.30683 0.14778 5 2 C 1S 0.14379 0.01038 -0.00306 -0.02075 0.02206 6 1PX -0.03180 -0.00556 -0.20016 0.10993 0.11544 7 1PY -0.09366 -0.09577 -0.04469 -0.19077 0.56144 8 1PZ -0.04964 -0.13627 0.42620 -0.22202 -0.03000 9 3 C 1S -0.14379 0.01030 -0.00304 -0.02074 0.02209 10 1PX 0.03186 -0.00563 -0.20024 0.10975 0.11595 11 1PY -0.09366 0.09569 0.04462 0.19083 -0.56133 12 1PZ 0.04979 -0.13626 0.42616 -0.22204 -0.02983 13 4 C 1S 0.23980 0.06013 -0.00926 -0.00422 0.02881 14 1PX -0.14996 0.01527 -0.08317 -0.24091 -0.00972 15 1PY 0.11904 0.34626 0.09867 0.04803 0.04874 16 1PZ 0.25306 -0.15532 0.15879 0.30683 0.14796 17 5 C 1S -0.28060 0.00135 0.02508 -0.01991 -0.01973 18 1PX -0.07036 0.13005 0.20768 0.18663 0.14018 19 1PY -0.16671 0.29730 -0.03788 -0.28601 0.05538 20 1PZ 0.11742 -0.23163 -0.13235 -0.16012 -0.07074 21 6 C 1S 0.28061 0.00139 0.02504 -0.01988 -0.01982 22 1PX 0.07055 0.13038 0.20761 0.18632 0.14038 23 1PY -0.16655 -0.29716 0.03815 0.28621 -0.05522 24 1PZ -0.11740 -0.23169 -0.13230 -0.16010 -0.07096 25 7 H 1S -0.24391 -0.14808 0.10466 0.23686 0.10517 26 8 H 1S 0.12469 0.11917 -0.24209 0.19874 -0.17006 27 9 H 1S -0.12478 0.11909 -0.24208 0.19874 -0.17007 28 10 H 1S 0.18740 0.26316 0.05771 0.03529 0.03368 29 11 H 1S -0.25963 0.24389 0.13833 0.04720 0.10218 30 12 H 1S 0.25960 0.24394 0.13827 0.04723 0.10229 31 13 H 1S 0.24395 -0.14804 0.10459 0.23685 0.10542 32 14 H 1S -0.07762 -0.02118 0.28217 -0.07454 -0.25519 33 15 H 1S 0.07767 -0.02115 0.28216 -0.07457 -0.25522 34 16 H 1S -0.18745 0.26311 0.05772 0.03524 0.03411 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.05076 -0.00688 -0.05270 0.00573 -0.01050 2 1PX 0.08725 0.31316 -0.11300 0.07438 -0.10602 3 1PY 0.48471 0.04653 0.01152 -0.32983 0.05696 4 1PZ 0.11771 0.22548 0.29533 -0.03720 0.23677 5 2 C 1S 0.02238 0.01005 -0.00106 0.00358 -0.00034 6 1PX -0.00018 -0.30288 -0.11987 -0.16848 0.15855 7 1PY -0.00319 -0.03436 0.00171 0.10856 0.00100 8 1PZ 0.04543 -0.19020 0.26934 -0.04938 -0.37579 9 3 C 1S -0.02235 0.01005 0.00112 0.00357 0.00033 10 1PX 0.00037 -0.30357 0.11843 -0.16844 -0.15850 11 1PY -0.00388 0.03405 0.00196 -0.10872 0.00093 12 1PZ -0.04548 -0.18886 -0.27028 -0.04922 0.37581 13 4 C 1S -0.05072 -0.00715 0.05266 0.00575 0.01050 14 1PX -0.08778 0.31267 0.11462 0.07416 0.10590 15 1PY 0.48465 -0.04623 0.01134 0.32998 0.05684 16 1PZ -0.11752 0.22705 -0.29413 -0.03744 -0.23674 17 5 C 1S -0.06367 0.02326 -0.06553 0.04695 -0.02029 18 1PX 0.14285 0.28520 -0.25041 0.04253 -0.14717 19 1PY 0.00420 0.18510 -0.02499 -0.38703 0.00544 20 1PZ -0.20139 0.27561 0.20738 0.19855 0.13749 21 6 C 1S 0.06365 0.02291 0.06563 0.04699 0.02027 22 1PX -0.14271 0.28408 0.25193 0.04230 0.14713 23 1PY 0.00392 -0.18468 -0.02582 0.38706 0.00533 24 1PZ 0.20133 0.27665 -0.20602 0.19840 -0.13761 25 7 H 1S 0.18673 0.09075 0.20075 -0.15837 0.18456 26 8 H 1S -0.02456 0.09220 -0.19953 -0.03124 0.27943 27 9 H 1S 0.02436 0.09120 0.20001 -0.03137 -0.27946 28 10 H 1S 0.34735 -0.08512 0.05354 0.26972 0.06246 29 11 H 1S 0.12702 0.05521 -0.27243 -0.22258 -0.16181 30 12 H 1S -0.12691 0.05379 0.27281 -0.22236 0.16197 31 13 H 1S -0.18663 0.09181 -0.20021 -0.15859 -0.18445 32 14 H 1S -0.03513 0.02556 -0.20537 -0.00878 0.28239 33 15 H 1S 0.03481 0.02446 0.20549 -0.00890 -0.28241 34 16 H 1S -0.34733 -0.08486 -0.05408 0.26963 -0.06267 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.05774 -0.04417 -0.08128 0.01815 -0.04923 2 1PX 0.46829 0.03287 0.47989 0.03059 0.34798 3 1PY -0.16005 -0.03742 -0.14448 0.00633 -0.09804 4 1PZ 0.26417 -0.04386 0.28362 0.02174 0.17988 5 2 C 1S 0.02594 0.07498 0.04540 -0.07006 0.05846 6 1PX -0.21551 0.47852 0.21449 -0.48708 0.34849 7 1PY -0.02334 -0.09964 -0.04208 0.07000 -0.05613 8 1PZ -0.10799 0.18632 0.09098 -0.19692 0.14643 9 3 C 1S -0.02518 0.07525 0.04530 0.07015 -0.05849 10 1PX 0.22038 0.47613 0.21369 0.48728 -0.34847 11 1PY -0.02208 0.10034 0.04220 0.07055 -0.05648 12 1PZ 0.10987 0.18524 0.09071 0.19707 -0.14650 13 4 C 1S 0.05730 -0.04477 -0.08127 -0.01826 0.04925 14 1PX -0.46770 0.03761 0.47973 -0.02992 -0.34796 15 1PY -0.16014 0.03908 0.14496 0.00650 -0.09843 16 1PZ -0.26458 -0.04113 0.28363 -0.02132 -0.17992 17 5 C 1S 0.00052 0.00637 -0.00426 0.01677 0.05369 18 1PX -0.20481 0.34286 -0.22911 0.34348 0.30370 19 1PY -0.03528 0.02219 -0.04748 0.00943 0.00304 20 1PZ -0.25259 0.29792 -0.20922 0.29234 0.29853 21 6 C 1S -0.00045 0.00637 -0.00424 -0.01678 -0.05368 22 1PX 0.20840 0.34073 -0.22874 -0.34379 -0.30370 23 1PY -0.03529 -0.02148 0.04723 0.00914 0.00273 24 1PZ 0.25566 0.29530 -0.20885 -0.29262 -0.29851 25 7 H 1S -0.00713 -0.09701 0.01197 0.07275 0.01733 26 8 H 1S 0.07579 0.02313 0.04272 0.03131 -0.00196 27 9 H 1S -0.07553 0.02387 0.04275 -0.03124 0.00194 28 10 H 1S -0.04128 0.00892 0.00708 -0.00186 0.02131 29 11 H 1S 0.05370 -0.00692 -0.03354 -0.01100 -0.00100 30 12 H 1S -0.05377 -0.00638 -0.03356 0.01095 0.00101 31 13 H 1S 0.00613 -0.09707 0.01208 -0.07274 -0.01734 32 14 H 1S -0.05215 0.01037 0.04860 -0.04303 -0.00080 33 15 H 1S 0.05222 0.00981 0.04850 0.04307 0.00080 34 16 H 1S 0.04137 0.00852 0.00708 0.00185 -0.02129 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.03953 -0.14399 -0.02927 -0.01859 0.14542 2 1PX 0.12989 -0.22014 -0.00111 -0.00916 0.10918 3 1PY 0.22594 -0.08940 0.00181 -0.03998 0.40404 4 1PZ -0.02696 0.31189 -0.00555 -0.01831 0.07991 5 2 C 1S 0.01087 0.00309 0.20509 -0.02543 0.01624 6 1PX 0.00023 0.01141 0.06831 0.17193 0.00049 7 1PY 0.02357 -0.00189 0.62757 0.01975 -0.01618 8 1PZ 0.00049 -0.00454 0.02494 -0.39936 -0.04768 9 3 C 1S -0.01087 0.00309 -0.20520 -0.02442 0.01617 10 1PX -0.00025 0.01144 -0.06800 0.17240 0.00050 11 1PY 0.02358 0.00183 0.62741 -0.02286 0.01623 12 1PZ -0.00049 -0.00453 -0.02710 -0.39926 -0.04771 13 4 C 1S -0.03956 -0.14401 0.02914 -0.01876 0.14539 14 1PX -0.13019 -0.22025 0.00103 -0.00923 0.10962 15 1PY 0.22584 0.08907 0.00206 0.03996 -0.40394 16 1PZ 0.02705 0.31196 0.00547 -0.01830 0.07990 17 5 C 1S -0.14342 0.07217 0.00629 0.02409 -0.24198 18 1PX -0.05748 -0.29672 -0.00662 -0.00118 0.07239 19 1PY 0.56922 0.06203 -0.03696 0.01734 -0.15064 20 1PZ 0.04743 0.29520 -0.00631 0.00461 -0.06974 21 6 C 1S 0.14345 0.07210 -0.00616 0.02410 -0.24201 22 1PX 0.05679 -0.29661 0.00661 -0.00117 0.07223 23 1PY 0.56927 -0.06248 -0.03705 -0.01713 0.15077 24 1PZ -0.04731 0.29519 0.00637 0.00456 -0.06972 25 7 H 1S -0.07521 -0.20588 0.01966 0.03859 -0.28607 26 8 H 1S 0.00329 -0.00748 0.16574 -0.36613 -0.06334 27 9 H 1S -0.00328 -0.00745 -0.16761 -0.36533 -0.06334 28 10 H 1S -0.24691 0.04562 -0.02667 -0.02816 0.29821 29 11 H 1S -0.11073 0.31076 0.01447 -0.02081 0.16605 30 12 H 1S 0.11078 0.31074 -0.01454 -0.02073 0.16610 31 13 H 1S 0.07518 -0.20594 -0.01943 0.03867 -0.28608 32 14 H 1S -0.00908 0.00539 -0.16445 0.41287 0.02799 33 15 H 1S 0.00907 0.00536 0.16652 0.41196 0.02796 34 16 H 1S 0.24691 0.04554 0.02650 -0.02830 0.29819 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.21335 0.16678 0.39965 -0.00838 0.18663 2 1PX 0.23196 -0.01940 -0.04580 -0.01071 -0.05077 3 1PY 0.03888 0.11582 -0.14264 0.01545 -0.36975 4 1PZ -0.34144 0.15115 0.14479 -0.01123 -0.00768 5 2 C 1S 0.00714 0.08895 0.09919 -0.47077 0.02671 6 1PX -0.01920 -0.03850 -0.02245 0.13197 0.00498 7 1PY 0.00768 0.02378 -0.06792 -0.03109 0.04022 8 1PZ -0.00273 0.01453 -0.01957 -0.06235 -0.02917 9 3 C 1S -0.00717 -0.08898 0.09919 0.47085 -0.02664 10 1PX 0.01919 0.03849 -0.02254 -0.13196 -0.00503 11 1PY 0.00768 0.02379 0.06790 -0.03113 0.04028 12 1PZ 0.00278 -0.01452 -0.01958 0.06228 0.02916 13 4 C 1S -0.21336 -0.16693 0.39968 0.00834 -0.18659 14 1PX -0.23200 0.01927 -0.04597 0.01075 0.05104 15 1PY 0.03858 0.11585 0.14273 0.01547 -0.36976 16 1PZ 0.34142 -0.15122 0.14480 0.01117 0.00789 17 5 C 1S 0.35225 0.34026 -0.00614 0.07377 -0.15124 18 1PX -0.24864 0.13162 0.05834 0.04248 0.07852 19 1PY 0.03108 -0.05521 -0.03319 0.00467 0.28462 20 1PZ 0.17391 -0.15563 -0.08056 -0.07032 -0.10172 21 6 C 1S -0.35220 -0.34027 -0.00636 -0.07386 0.15153 22 1PX 0.24864 -0.13160 0.05827 -0.04253 -0.07874 23 1PY 0.03134 -0.05537 0.03314 0.00469 0.28429 24 1PZ -0.17396 0.15569 -0.08050 0.07037 0.10159 25 7 H 1S 0.20146 -0.31407 -0.32121 -0.00298 -0.02482 26 8 H 1S -0.00437 -0.03593 -0.10352 0.25297 -0.01883 27 9 H 1S 0.00444 0.03596 -0.10349 -0.25309 0.01877 28 10 H 1S 0.14852 -0.00136 -0.38452 -0.00022 0.43427 29 11 H 1S -0.04829 -0.39976 -0.05187 -0.11413 -0.11049 30 12 H 1S 0.04818 0.39982 -0.05172 0.11426 0.11009 31 13 H 1S -0.20142 0.31422 -0.32117 0.00306 0.02456 32 14 H 1S 0.00311 0.07165 -0.07823 -0.40773 -0.02338 33 15 H 1S -0.00313 -0.07164 -0.07819 0.40769 0.02331 34 16 H 1S -0.14851 0.00147 -0.38437 0.00026 -0.43424 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S 0.09249 -0.00117 0.10163 -0.31172 2 1PX 0.12669 -0.00462 -0.04619 0.02354 3 1PY -0.14332 -0.02440 0.01120 -0.08962 4 1PZ -0.22878 -0.01044 0.05685 -0.17362 5 2 C 1S -0.04496 -0.10746 -0.35930 0.06485 6 1PX 0.00374 -0.16401 0.05210 0.01036 7 1PY 0.03318 -0.00538 0.27299 -0.01624 8 1PZ 0.00742 0.45119 0.04759 0.00113 9 3 C 1S -0.04509 0.10770 -0.35914 -0.06470 10 1PX 0.00378 0.16399 0.05242 -0.01037 11 1PY -0.03316 -0.00516 -0.27291 -0.01613 12 1PZ 0.00748 -0.45115 0.04739 -0.00114 13 4 C 1S 0.09229 0.00115 0.10180 0.31162 14 1PX 0.12654 0.00467 -0.04617 -0.02339 15 1PY 0.14313 -0.02436 -0.01131 -0.08965 16 1PZ -0.22870 0.01039 0.05691 0.17356 17 5 C 1S -0.29828 -0.01267 0.01756 0.06274 18 1PX -0.06793 0.01028 0.03858 0.19793 19 1PY -0.24336 0.02370 0.01497 0.05219 20 1PZ 0.12820 -0.01397 -0.02872 -0.26128 21 6 C 1S -0.29813 0.01264 0.01752 -0.06275 22 1PX -0.06822 -0.01033 0.03846 -0.19801 23 1PY 0.24354 0.02371 -0.01489 0.05195 24 1PZ 0.12825 0.01400 -0.02855 0.26132 25 7 H 1S 0.17204 0.01599 -0.12824 0.38443 26 8 H 1S 0.04552 0.42622 0.37441 -0.05676 27 9 H 1S 0.04562 -0.42642 0.37408 0.05661 28 10 H 1S -0.19895 0.02437 -0.06171 -0.10416 29 11 H 1S 0.39639 -0.01089 -0.05137 -0.28374 30 12 H 1S 0.39642 0.01094 -0.05119 0.28377 31 13 H 1S 0.17202 -0.01591 -0.12840 -0.38431 32 14 H 1S 0.04081 0.27094 0.33146 0.05588 33 15 H 1S 0.04076 -0.27121 0.33138 -0.05603 34 16 H 1S -0.19937 -0.02439 -0.06165 0.10421 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03117 0.98520 3 1PY -0.03051 -0.00298 1.08812 4 1PZ 0.03544 -0.02440 0.04792 1.07116 5 2 C 1S 0.01372 -0.10899 0.04819 -0.06667 1.11901 6 1PX 0.13450 -0.39989 0.14889 -0.22196 -0.01109 7 1PY -0.01935 0.08558 -0.01722 0.04978 -0.05838 8 1PZ 0.04802 -0.17379 0.05787 -0.09424 -0.00607 9 3 C 1S -0.00427 -0.00868 -0.00408 -0.01254 0.30558 10 1PX -0.03245 0.00869 -0.00738 -0.01816 0.07417 11 1PY -0.00094 -0.02250 0.01016 -0.01456 -0.49429 12 1PZ -0.01398 0.00303 -0.00281 -0.00979 0.03032 13 4 C 1S -0.03375 0.04140 -0.02944 0.01850 -0.00427 14 1PX 0.04136 -0.22931 0.07212 -0.12792 -0.00869 15 1PY 0.02948 -0.07239 0.02697 -0.04465 0.00408 16 1PZ 0.01849 -0.12797 0.04452 -0.11507 -0.01254 17 5 C 1S -0.00276 -0.00241 -0.01311 -0.00890 -0.00625 18 1PX -0.00709 0.00220 -0.01877 -0.01477 0.03933 19 1PY 0.00748 0.02565 0.01553 -0.00070 0.00581 20 1PZ -0.01580 -0.02079 -0.00114 -0.01488 0.02948 21 6 C 1S 0.29854 0.33386 0.25630 -0.27037 -0.00181 22 1PX -0.36394 0.19685 -0.34403 0.51650 0.02102 23 1PY -0.23905 -0.30650 -0.06687 0.18105 -0.00428 24 1PZ 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1PY 1.02275 12 1PZ -0.00816 1.11572 13 4 C 1S 0.01950 0.04805 1.12397 14 1PX -0.08597 -0.17379 -0.03120 0.98517 15 1PY -0.01745 -0.05808 0.03047 0.00287 1.08814 16 1PZ -0.05002 -0.09427 0.03545 -0.02437 -0.04794 17 5 C 1S -0.00068 0.00572 0.29853 0.33415 -0.25589 18 1PX 0.02387 0.00273 -0.36422 0.19609 0.34426 19 1PY 0.00600 0.00785 0.23862 0.30674 -0.06612 20 1PZ 0.02095 0.00325 0.25178 0.62774 -0.12736 21 6 C 1S -0.00013 -0.00548 -0.00277 -0.00242 0.01311 22 1PX 0.02942 0.08627 -0.00708 0.00221 0.01875 23 1PY -0.00578 -0.01105 -0.00748 -0.02566 0.01552 24 1PZ 0.02471 0.06739 -0.01580 -0.02079 0.00112 25 7 H 1S -0.00737 -0.01924 0.00452 -0.00085 -0.01640 26 8 H 1S 0.01202 0.00264 0.00882 -0.03340 -0.01343 27 9 H 1S 0.39651 -0.69516 0.00666 -0.01388 -0.00272 28 10 H 1S 0.00106 -0.00025 0.55287 -0.07328 0.80669 29 11 H 1S 0.00143 0.00861 -0.01270 -0.01420 0.00701 30 12 H 1S 0.00007 0.00161 0.03982 0.05913 -0.02664 31 13 H 1S -0.00134 0.01234 0.55216 -0.24656 -0.30670 32 14 H 1S 0.39849 0.59512 -0.00043 -0.02492 -0.00041 33 15 H 1S 0.01500 -0.01896 0.00896 -0.03437 -0.01419 34 16 H 1S -0.01366 -0.00214 0.01343 -0.01321 -0.00996 16 17 18 19 20 16 1PZ 1.07114 17 5 C 1S -0.27039 1.10057 18 1PX 0.51671 0.05277 1.00953 19 1PY -0.18049 0.02902 0.02693 0.99312 20 1PZ 0.07679 -0.03461 -0.00521 -0.02305 1.05070 21 6 C 1S -0.00890 0.28490 0.01685 -0.48756 0.03086 22 1PX -0.01476 0.01632 0.36980 -0.01305 0.24241 23 1PY 0.00068 0.48757 0.01414 -0.64804 0.01661 24 1PZ -0.01487 0.03091 0.24243 -0.01644 0.31143 25 7 H 1S 0.00242 -0.01653 -0.03883 0.01706 -0.03439 26 8 H 1S -0.01841 0.00161 -0.00247 0.00098 -0.00103 27 9 H 1S -0.01079 0.00072 0.02822 0.00430 0.02077 28 10 H 1S -0.10557 -0.01343 0.01604 -0.00251 -0.00267 29 11 H 1S 0.02011 0.56720 0.42527 0.38033 -0.56413 30 12 H 1S -0.02001 -0.01954 -0.00767 0.01994 -0.01000 31 13 H 1S 0.70771 0.00167 0.02993 -0.00605 0.00069 32 14 H 1S -0.01253 0.00801 0.03162 0.00797 0.03354 33 15 H 1S -0.02079 0.00203 -0.00865 -0.00212 -0.00719 34 16 H 1S -0.00218 0.04892 0.00313 -0.06705 0.00971 21 22 23 24 25 21 6 C 1S 1.10056 22 1PX 0.05279 1.00958 23 1PY -0.02896 -0.02692 0.99305 24 1PZ -0.03462 -0.00525 0.02304 1.05069 25 7 H 1S 0.00167 0.02993 0.00609 0.00068 0.85079 26 8 H 1S 0.00072 0.02824 -0.00428 0.02079 0.00104 27 9 H 1S 0.00161 -0.00247 -0.00099 -0.00104 0.00253 28 10 H 1S 0.04892 0.00304 0.06705 0.00971 0.00060 29 11 H 1S -0.01954 -0.00765 -0.01995 -0.01001 0.00759 30 12 H 1S 0.56720 0.42569 -0.37980 -0.56417 0.07759 31 13 H 1S -0.01653 -0.03880 -0.01710 -0.03439 0.04883 32 14 H 1S 0.00204 -0.00865 0.00211 -0.00719 0.00585 33 15 H 1S 0.00801 0.03161 -0.00793 0.03351 0.00610 34 16 H 1S -0.01343 0.01603 0.00253 -0.00267 -0.00634 26 27 28 29 30 26 8 H 1S 0.85614 27 9 H 1S -0.02616 0.85615 28 10 H 1S -0.00233 0.00619 0.86534 29 11 H 1S 0.00308 0.00670 -0.01991 0.86249 30 12 H 1S 0.00669 0.00308 -0.01274 -0.01510 0.86250 31 13 H 1S 0.00253 0.00106 -0.00635 0.07758 0.00759 32 14 H 1S 0.07692 -0.01059 0.00681 0.00015 0.00247 33 15 H 1S -0.01059 0.07692 -0.00197 0.00247 0.00015 34 16 H 1S 0.00619 -0.00233 0.00219 -0.01274 -0.01991 31 32 33 34 31 13 H 1S 0.85080 32 14 H 1S 0.00608 0.86255 33 15 H 1S 0.00585 -0.02605 0.86255 34 16 H 1S 0.00060 -0.00197 0.00681 0.86534 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98520 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07116 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11901 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PX 1.02284 7 1PY 0.00000 1.02277 8 1PZ 0.00000 0.00000 1.11572 9 3 C 1S 0.00000 0.00000 0.00000 1.11900 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02286 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PY 1.02275 12 1PZ 0.00000 1.11572 13 4 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98517 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08814 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07114 17 5 C 1S 0.00000 1.10057 18 1PX 0.00000 0.00000 1.00953 19 1PY 0.00000 0.00000 0.00000 0.99312 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 6 C 1S 1.10056 22 1PX 0.00000 1.00958 23 1PY 0.00000 0.00000 0.99305 24 1PZ 0.00000 0.00000 0.00000 1.05069 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85079 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 8 H 1S 0.85614 27 9 H 1S 0.00000 0.85615 28 10 H 1S 0.00000 0.00000 0.86534 29 11 H 1S 0.00000 0.00000 0.00000 0.86249 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 13 H 1S 0.85080 32 14 H 1S 0.00000 0.86255 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.86534 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98520 3 1PY 1.08812 4 1PZ 1.07116 5 2 C 1S 1.11901 6 1PX 1.02284 7 1PY 1.02277 8 1PZ 1.11572 9 3 C 1S 1.11900 10 1PX 1.02286 11 1PY 1.02275 12 1PZ 1.11572 13 4 C 1S 1.12397 14 1PX 0.98517 15 1PY 1.08814 16 1PZ 1.07114 17 5 C 1S 1.10057 18 1PX 1.00953 19 1PY 0.99312 20 1PZ 1.05070 21 6 C 1S 1.10056 22 1PX 1.00958 23 1PY 0.99305 24 1PZ 1.05069 25 7 H 1S 0.85079 26 8 H 1S 0.85614 27 9 H 1S 0.85615 28 10 H 1S 0.86534 29 11 H 1S 0.86249 30 12 H 1S 0.86250 31 13 H 1S 0.85080 32 14 H 1S 0.86255 33 15 H 1S 0.86255 34 16 H 1S 0.86534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268465 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280339 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280323 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268422 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153920 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153884 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 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 0.850793 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856141 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856146 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865340 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862495 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862498 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850796 0.000000 0.000000 0.000000 14 H 0.000000 0.862548 0.000000 0.000000 15 H 0.000000 0.000000 0.862553 0.000000 16 H 0.000000 0.000000 0.000000 0.865338 Mulliken charges: 1 1 C -0.268465 2 C -0.280339 3 C -0.280323 4 C -0.268422 5 C -0.153920 6 C -0.153884 7 H 0.149207 8 H 0.143859 9 H 0.143854 10 H 0.134660 11 H 0.137505 12 H 0.137502 13 H 0.149204 14 H 0.137452 15 H 0.137447 16 H 0.134662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015405 2 C 0.000967 3 C 0.000984 4 C 0.015441 5 C -0.016415 6 C -0.016382 APT charges: 1 1 C -0.219795 2 C -0.303762 3 C -0.303749 4 C -0.219701 5 C -0.194434 6 C -0.194306 7 H 0.122235 8 H 0.135710 9 H 0.135698 10 H 0.154932 11 H 0.154282 12 H 0.154266 13 H 0.122225 14 H 0.150706 15 H 0.150690 16 H 0.154930 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057369 2 C -0.017361 3 C -0.017345 4 C 0.057455 5 C -0.040153 6 C -0.040040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0001 Z= 0.1478 Tot= 0.5518 N-N= 1.440471216869D+02 E-N=-2.461442146053D+02 KE=-2.102706613080D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057661 -1.075207 2 O -0.952668 -0.971433 3 O -0.926217 -0.941260 4 O -0.805963 -0.818324 5 O -0.751844 -0.777569 6 O -0.656494 -0.680203 7 O -0.619264 -0.613090 8 O -0.588256 -0.586489 9 O -0.530476 -0.499586 10 O -0.512346 -0.489807 11 O -0.501748 -0.505151 12 O -0.462290 -0.453823 13 O -0.461048 -0.480587 14 O -0.440218 -0.447708 15 O -0.429249 -0.457709 16 O -0.327548 -0.360858 17 O -0.325331 -0.354728 18 V 0.017320 -0.260071 19 V 0.030667 -0.254563 20 V 0.098259 -0.218328 21 V 0.184945 -0.168040 22 V 0.193658 -0.188137 23 V 0.209700 -0.151705 24 V 0.210097 -0.237065 25 V 0.216293 -0.211594 26 V 0.218227 -0.178890 27 V 0.224917 -0.243706 28 V 0.229012 -0.244548 29 V 0.234956 -0.245859 30 V 0.238251 -0.189017 31 V 0.239728 -0.207081 32 V 0.244455 -0.201745 33 V 0.244616 -0.228607 34 V 0.249276 -0.209639 Total kinetic energy from orbitals=-2.102706613080D+01 Exact polarizability: 62.759 -0.002 67.155 -6.716 -0.004 33.560 Approx polarizability: 52.475 -0.003 60.149 -7.644 -0.005 24.973 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 --- -948.5955 -2.6650 -1.2098 -0.1693 -0.0063 2.4207 Low frequencies --- 4.1711 145.0686 200.5658 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5137951 4.9011063 3.6312315 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 -- -948.5955 145.0686 200.5658 Red. masses -- 6.8323 2.0453 4.7276 Frc consts -- 3.6223 0.0254 0.1120 IR Inten -- 15.7310 0.5774 2.1964 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 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 3 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 0.02 0.21 0.09 4 6 0.33 0.09 0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.10 5 6 -0.03 0.11 0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 6 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 7 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 8 1 0.19 -0.05 0.08 -0.20 -0.21 0.30 0.17 0.30 -0.09 9 1 0.19 0.05 0.08 0.20 -0.21 -0.29 -0.17 0.30 0.09 10 1 0.10 0.06 0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 11 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 12 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 13 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 14 1 0.19 0.05 0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 15 1 0.19 -0.05 0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 16 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 4 5 6 A A A Frequencies -- 272.3208 355.0750 406.8605 Red. masses -- 2.6566 2.7483 2.0295 Frc consts -- 0.1161 0.2042 0.1979 IR Inten -- 0.4120 0.6347 1.2561 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 6 0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 0.03 0.02 3 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 0.03 -0.02 4 6 0.03 -0.07 0.16 -0.02 -0.22 0.01 -0.05 -0.01 -0.06 5 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 -0.03 0.12 6 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 -0.03 -0.12 7 1 0.12 0.22 0.14 -0.02 0.47 -0.07 0.29 0.02 0.13 8 1 0.20 0.00 -0.06 -0.09 -0.01 0.01 0.18 0.06 0.01 9 1 0.20 0.00 -0.06 -0.09 0.01 0.01 -0.18 0.06 -0.01 10 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 0.06 0.00 -0.09 11 1 -0.33 0.04 -0.21 0.19 0.11 0.10 0.39 0.01 0.36 12 1 -0.33 -0.04 -0.21 0.19 -0.11 0.10 -0.39 0.01 -0.36 13 1 0.13 -0.22 0.14 -0.02 -0.47 -0.07 -0.29 0.02 -0.13 14 1 0.03 0.01 -0.13 -0.09 0.01 0.01 -0.17 -0.03 -0.01 15 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 0.17 -0.03 0.01 16 1 0.03 0.06 0.35 -0.09 0.21 0.26 -0.06 0.00 0.09 7 8 9 A A A Frequencies -- 467.4525 592.4196 662.0001 Red. masses -- 3.6320 2.3566 1.0869 Frc consts -- 0.4676 0.4873 0.2806 IR Inten -- 3.5586 3.2326 5.9948 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 6 0.27 0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 3 6 -0.27 0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 0.05 4 6 0.09 -0.02 0.08 -0.03 0.09 0.07 0.01 0.01 -0.01 5 6 -0.08 -0.04 -0.07 -0.12 -0.13 0.13 0.00 0.00 -0.02 6 6 0.08 -0.04 0.07 0.12 -0.13 -0.13 0.00 0.00 -0.02 7 1 -0.01 -0.13 0.00 0.10 0.48 -0.17 -0.02 -0.02 -0.02 8 1 0.29 0.05 0.11 -0.04 -0.01 0.00 0.47 0.08 0.08 9 1 -0.29 0.05 -0.11 0.04 -0.01 0.00 0.47 -0.07 0.08 10 1 0.09 -0.02 0.17 0.14 0.08 -0.30 0.02 0.01 -0.02 11 1 -0.25 -0.07 -0.22 -0.22 -0.05 0.08 0.03 0.00 0.01 12 1 0.25 -0.07 0.22 0.22 -0.04 -0.08 0.03 0.00 0.01 13 1 0.01 -0.13 0.00 -0.10 0.48 0.17 -0.02 0.02 -0.02 14 1 -0.30 0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 -0.29 15 1 0.30 0.06 0.14 0.00 0.00 0.01 -0.41 -0.08 -0.29 16 1 -0.09 -0.02 -0.17 -0.14 0.08 0.30 0.02 -0.01 -0.02 10 11 12 A A A Frequencies -- 712.9395 796.7854 863.1586 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7713 0.0022 9.0560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 2 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.03 3 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.03 4 6 0.00 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 5 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 -0.01 0.00 0.00 6 6 0.05 0.01 0.03 0.07 -0.02 0.03 -0.01 0.00 0.00 7 1 0.29 -0.16 0.18 0.36 -0.14 0.20 0.02 0.01 0.01 8 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 -0.04 0.42 -0.26 9 1 0.01 -0.02 -0.02 0.03 0.02 0.03 -0.04 -0.42 -0.26 10 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 11 1 -0.28 -0.02 -0.24 0.05 -0.01 0.06 0.03 0.00 0.03 12 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 0.03 0.00 0.03 13 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 0.02 -0.01 0.01 14 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 0.22 0.42 -0.16 15 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 0.22 -0.42 -0.16 16 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 897.9801 924.2082 927.0456 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9091 26.7669 0.8798 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 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 3 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 4 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 5 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 6 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 7 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 8 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 0.46 -0.02 0.13 9 1 -0.23 0.01 -0.07 -0.09 -0.02 -0.03 -0.46 -0.02 -0.13 10 1 0.32 0.02 -0.06 0.45 0.03 0.03 -0.01 0.00 0.02 11 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 0.02 0.03 12 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 13 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 14 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.02 0.25 15 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 16 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 16 17 18 A A A Frequencies -- 954.7028 973.5355 1035.6202 Red. masses -- 1.3241 1.4213 1.1319 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4586 2.0760 0.7635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 -0.03 -0.03 -0.02 2 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 3 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 4 6 -0.01 0.10 -0.03 0.02 0.02 0.02 0.03 -0.03 0.02 5 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 -0.01 0.02 -0.02 6 6 0.04 -0.02 0.03 0.10 -0.02 0.08 0.01 0.02 0.02 7 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 0.39 -0.02 0.12 8 1 -0.20 0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 -0.10 9 1 -0.21 -0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 0.10 10 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 -0.19 -0.08 -0.27 11 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 -0.03 0.07 0.00 12 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 0.03 0.07 0.00 13 1 0.31 -0.23 -0.01 0.20 0.00 0.07 -0.39 -0.02 -0.12 14 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 0.05 0.16 15 1 -0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 0.05 -0.16 16 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 0.19 -0.08 0.27 19 20 21 A A A Frequencies -- 1047.8462 1092.2948 1092.6751 Red. masses -- 1.4825 1.2138 1.3309 Frc consts -- 0.9590 0.8533 0.9363 IR Inten -- 10.1499 110.9920 2.4814 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 -0.03 2 6 0.03 0.00 0.01 0.05 -0.01 0.02 -0.08 0.01 -0.02 3 6 -0.03 0.00 -0.01 0.04 0.01 0.02 0.09 0.01 0.02 4 6 -0.01 0.10 -0.04 0.05 0.02 0.05 0.07 0.03 0.04 5 6 -0.01 -0.06 0.07 0.00 0.02 -0.02 -0.01 -0.02 -0.01 6 6 0.01 -0.06 -0.07 0.00 -0.01 -0.03 0.01 -0.02 0.00 7 1 -0.15 -0.31 0.10 -0.35 0.06 -0.12 0.30 -0.13 0.14 8 1 -0.20 0.04 -0.05 -0.39 0.08 -0.11 0.32 0.00 0.06 9 1 0.20 0.04 0.05 -0.34 -0.08 -0.10 -0.37 -0.02 -0.08 10 1 -0.39 0.05 0.28 -0.23 -0.04 -0.14 -0.34 -0.03 -0.11 11 1 -0.04 -0.20 -0.06 0.00 0.06 0.01 0.00 -0.07 -0.04 12 1 0.04 -0.20 0.06 0.00 -0.05 0.00 0.00 -0.08 0.04 13 1 0.15 -0.31 -0.10 -0.31 -0.04 -0.10 -0.35 -0.14 -0.16 14 1 0.13 0.02 0.08 -0.29 -0.07 -0.15 -0.28 -0.10 -0.14 15 1 -0.13 0.02 -0.08 -0.32 0.08 -0.17 0.24 -0.09 0.12 16 1 0.39 0.05 -0.28 -0.27 0.04 -0.16 0.30 -0.03 0.08 22 23 24 A A A Frequencies -- 1132.4206 1176.4457 1247.8512 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3246 3.2342 0.8774 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 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 4 6 -0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 5 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 6 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 7 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 8 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 9 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 10 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 11 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 12 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 13 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 14 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 15 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 16 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 25 26 27 A A A Frequencies -- 1298.0838 1306.1386 1324.1667 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1901 0.3234 23.8840 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 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 3 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 4 6 0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 5 6 -0.04 -0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 6 6 -0.04 0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.19 0.42 -0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 8 1 -0.02 -0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 9 1 -0.02 0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 10 1 0.16 -0.01 -0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 11 1 -0.18 0.30 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 12 1 -0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 13 1 0.19 -0.42 -0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 14 1 -0.03 0.00 -0.02 0.08 0.43 -0.23 -0.07 -0.39 0.28 15 1 -0.03 0.00 -0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.28 16 1 0.16 0.01 -0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 28 29 30 A A A Frequencies -- 1328.2372 1388.7106 1443.9951 Red. masses -- 1.1035 2.1698 3.9011 Frc consts -- 1.1470 2.4655 4.7926 IR Inten -- 9.6723 15.5379 1.3757 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 6 0.00 0.00 0.00 0.02 0.04 0.01 0.07 0.26 0.03 3 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.07 -0.26 0.03 4 6 -0.03 0.02 0.03 0.10 -0.07 -0.12 -0.03 -0.08 -0.06 5 6 -0.02 0.03 0.03 -0.07 -0.12 0.06 -0.05 0.21 0.04 6 6 0.02 0.03 -0.03 -0.07 0.12 0.06 -0.05 -0.21 0.04 7 1 -0.15 -0.44 0.09 -0.01 -0.32 0.01 0.25 -0.08 0.09 8 1 0.00 0.02 -0.01 -0.08 -0.03 0.02 -0.30 -0.06 0.12 9 1 0.00 0.02 0.01 -0.08 0.03 0.02 -0.30 0.05 0.12 10 1 0.26 0.01 -0.42 -0.25 -0.06 0.41 0.24 -0.02 -0.05 11 1 0.06 -0.17 -0.05 -0.15 0.18 0.18 0.09 -0.03 0.01 12 1 -0.06 -0.17 0.05 -0.15 -0.18 0.18 0.09 0.03 0.01 13 1 0.15 -0.44 -0.09 -0.01 0.32 0.01 0.25 0.08 0.09 14 1 0.00 0.00 -0.01 -0.05 0.02 -0.08 -0.14 0.04 -0.31 15 1 0.00 0.00 0.01 -0.05 -0.02 -0.08 -0.14 -0.04 -0.31 16 1 -0.26 0.00 0.42 -0.25 0.06 0.41 0.24 0.02 -0.05 31 32 33 A A A Frequencies -- 1605.9103 1609.7408 2704.6705 Red. masses -- 8.9512 7.0485 1.0872 Frc consts -- 13.6011 10.7611 4.6858 IR Inten -- 1.6009 0.1672 0.7419 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 6 -0.01 0.39 -0.01 -0.01 0.01 -0.01 0.02 0.00 -0.05 3 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 -0.02 0.00 0.05 4 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 5 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 6 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 7 1 -0.11 0.14 0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 8 1 -0.08 0.00 0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 9 1 -0.08 0.00 0.19 0.00 -0.02 -0.02 0.06 0.26 -0.39 10 1 -0.05 0.09 0.04 -0.02 -0.16 0.09 0.01 -0.08 0.00 11 1 -0.01 -0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 12 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 13 1 -0.11 -0.14 0.01 0.09 0.16 -0.09 -0.05 -0.05 0.14 14 1 0.11 0.00 -0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 15 1 0.11 0.00 -0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 16 1 -0.05 -0.09 0.04 0.02 -0.16 -0.09 -0.01 -0.08 0.00 34 35 36 A A A Frequencies -- 2708.7023 2711.7415 2735.7962 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8808 IR Inten -- 26.4504 10.0089 86.9609 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 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.06 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 4 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 5 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 6 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 7 1 -0.18 0.16 0.53 -0.17 0.16 0.49 0.01 -0.01 -0.03 8 1 0.00 -0.02 -0.02 -0.01 0.07 0.10 0.06 -0.27 -0.39 9 1 0.00 0.02 -0.02 0.01 0.07 -0.10 0.06 0.27 -0.39 10 1 0.05 -0.36 0.01 -0.05 0.37 -0.01 -0.01 0.06 0.00 11 1 0.09 0.08 -0.11 -0.11 -0.10 0.14 -0.02 -0.02 0.02 12 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 -0.02 0.02 0.02 13 1 -0.18 -0.16 0.53 0.16 0.16 -0.49 0.01 0.01 -0.03 14 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 0.24 -0.29 -0.34 15 1 0.03 0.03 -0.04 -0.06 -0.07 0.09 0.24 0.29 -0.34 16 1 0.05 0.35 0.01 0.05 0.37 0.01 -0.01 -0.06 0.00 37 38 39 A A A Frequencies -- 2752.0760 2758.4344 2762.5907 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8655 90.7806 28.1888 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 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 3 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 4 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 5 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 6 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 7 1 -0.04 0.03 0.11 -0.02 0.04 0.07 0.10 -0.13 -0.32 8 1 -0.01 0.02 0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 9 1 0.01 0.02 -0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 10 1 -0.02 0.16 -0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 11 1 0.37 0.32 -0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 12 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 0.02 -0.01 -0.02 13 1 0.04 0.03 -0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 14 1 -0.01 0.01 0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 15 1 0.01 0.01 -0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 16 1 0.02 0.16 0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 40 41 42 A A A Frequencies -- 2763.7474 2771.6704 2774.1354 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0711 24.7598 140.9205 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 6 0.00 0.01 0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 3 6 0.00 -0.01 0.01 0.01 -0.02 0.00 0.01 -0.04 0.00 4 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 0.01 -0.01 -0.01 5 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 0.06 -0.07 -0.19 8 1 0.03 -0.10 -0.17 0.04 -0.12 -0.20 -0.07 0.22 0.37 9 1 0.03 0.10 -0.16 0.04 0.12 -0.20 0.07 0.22 -0.37 10 1 0.01 -0.10 0.01 -0.06 0.51 -0.05 -0.03 0.26 -0.03 11 1 0.34 0.29 -0.42 0.04 0.03 -0.04 -0.04 -0.03 0.05 12 1 0.34 -0.29 -0.42 0.04 -0.03 -0.04 0.04 -0.03 -0.05 13 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 -0.06 -0.07 0.19 14 1 -0.07 0.07 0.11 -0.12 0.13 0.18 -0.21 0.22 0.31 15 1 -0.07 -0.07 0.11 -0.12 -0.13 0.18 0.21 0.22 -0.31 16 1 0.01 0.10 0.01 -0.06 -0.51 -0.05 0.03 0.26 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 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 1 and mass 1.00783 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 -- 410.24775 466.80072 734.92659 X 0.99964 -0.00022 -0.02685 Y 0.00022 1.00000 -0.00002 Z 0.02685 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39915 3.86619 2.45568 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.8 (Joules/Mol) 81.09363 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.72 288.57 391.81 510.87 585.38 (Kelvin) 672.56 852.36 952.47 1025.76 1146.40 1241.89 1291.99 1329.73 1333.81 1373.60 1400.70 1490.02 1507.62 1571.57 1572.11 1629.30 1692.64 1795.38 1867.65 1879.24 1905.18 1911.03 1998.04 2077.58 2310.54 2316.06 3891.41 3897.21 3901.59 3936.20 3959.62 3968.77 3974.75 3976.41 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 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 24.777 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129025D-45 -45.889326 -105.664079 Total V=0 0.356982D+14 13.552647 31.206122 Vib (Bot) 0.328715D-58 -58.483181 -134.662501 Vib (Bot) 1 0.139970D+01 0.146036 0.336261 Vib (Bot) 2 0.993949D+00 -0.002636 -0.006070 Vib (Bot) 3 0.708841D+00 -0.149451 -0.344124 Vib (Bot) 4 0.517888D+00 -0.285765 -0.657997 Vib (Bot) 5 0.435866D+00 -0.360647 -0.830419 Vib (Bot) 6 0.361611D+00 -0.441759 -1.017187 Vib (Bot) 7 0.254014D+00 -0.595143 -1.370367 Vib (V=0) 0.909478D+01 0.958792 2.207701 Vib (V=0) 1 0.198633D+01 0.298051 0.686288 Vib (V=0) 2 0.161262D+01 0.207533 0.477863 Vib (V=0) 3 0.136744D+01 0.135909 0.312942 Vib (V=0) 4 0.121987D+01 0.086312 0.198741 Vib (V=0) 5 0.116331D+01 0.065695 0.151269 Vib (V=0) 6 0.111706D+01 0.048076 0.110700 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134294D+06 5.128057 11.807788 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005480 -0.000001142 -0.000001164 2 6 0.000005126 -0.000002993 -0.000002099 3 6 0.000004631 0.000004135 0.000001037 4 6 -0.000004284 -0.000001279 -0.000000611 5 6 0.000000950 -0.000001311 0.000001301 6 6 0.000001985 0.000002691 0.000002049 7 1 -0.000000497 0.000000190 -0.000000790 8 1 -0.000000297 -0.000000557 0.000000265 9 1 0.000000461 0.000000762 -0.000000056 10 1 -0.000006716 -0.000001920 0.000001273 11 1 -0.000000119 0.000000430 0.000000360 12 1 0.000000459 -0.000000242 0.000000372 13 1 0.000002356 -0.000001258 -0.000002015 14 1 0.000002231 0.000002662 0.000000212 15 1 0.000001529 -0.000000215 -0.000000851 16 1 -0.000002335 0.000000049 0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006716 RMS 0.000002225 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008977 RMS 0.000001740 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 --- -0.10194 0.00172 0.00751 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10733 Eigenvalues --- 0.11016 0.12590 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40488 0.56161 Eigenvalues --- 0.56704 0.64386 Eigenvectors required to have negative eigenvalues: R8 R1 R5 R14 D21 1 -0.59268 -0.59263 0.16020 -0.15734 -0.15623 D23 D12 D38 R11 R2 1 0.15617 -0.13974 0.13974 0.13639 0.13637 Angle between quadratic step and forces= 73.97 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012691 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99646 0.00001 0.00000 -0.00020 -0.00020 3.99626 R2 2.60737 0.00000 0.00000 0.00001 0.00001 2.60738 R3 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R4 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R5 2.61113 0.00000 0.00000 0.00001 0.00001 2.61114 R6 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 R7 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R8 3.99612 0.00001 0.00000 0.00014 0.00014 3.99626 R9 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R10 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R11 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R12 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R13 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R14 2.66662 0.00000 0.00000 -0.00002 -0.00002 2.66661 R15 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R16 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 A1 1.74399 0.00000 0.00000 0.00002 0.00002 1.74401 A2 1.52529 0.00000 0.00000 0.00008 0.00008 1.52537 A3 1.78132 0.00000 0.00000 0.00003 0.00003 1.78134 A4 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A5 2.11115 0.00000 0.00000 -0.00002 -0.00002 2.11113 A6 1.97862 0.00000 0.00000 -0.00001 -0.00001 1.97862 A7 1.91791 0.00000 0.00000 -0.00001 -0.00001 1.91790 A8 1.57199 0.00000 0.00000 0.00010 0.00010 1.57209 A9 1.56397 0.00000 0.00000 0.00004 0.00004 1.56401 A10 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A11 2.11014 0.00000 0.00000 -0.00002 -0.00002 2.11013 A12 1.99326 0.00000 0.00000 -0.00001 -0.00001 1.99325 A13 1.91787 0.00000 0.00000 0.00003 0.00003 1.91790 A14 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A15 2.11016 0.00000 0.00000 -0.00003 -0.00003 2.11013 A16 1.57219 0.00000 0.00000 -0.00010 -0.00010 1.57209 A17 1.56393 0.00000 0.00000 0.00008 0.00008 1.56401 A18 1.99322 0.00000 0.00000 0.00002 0.00002 1.99325 A19 1.74400 0.00000 0.00000 0.00001 0.00001 1.74401 A20 1.78120 0.00001 0.00000 0.00015 0.00015 1.78134 A21 1.52550 0.00000 0.00000 -0.00013 -0.00013 1.52537 A22 2.11117 0.00000 0.00000 -0.00004 -0.00004 2.11113 A23 2.12517 0.00000 0.00000 0.00004 0.00004 2.12521 A24 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A25 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A26 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A27 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A28 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A29 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A30 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 D1 -0.90861 0.00000 0.00000 -0.00021 -0.00021 -0.90882 D2 1.23569 0.00000 0.00000 -0.00019 -0.00019 1.23549 D3 -3.05424 0.00000 0.00000 -0.00020 -0.00020 -3.05445 D4 1.21729 0.00000 0.00000 -0.00021 -0.00021 1.21709 D5 -2.92159 0.00000 0.00000 -0.00019 -0.00019 -2.92179 D6 -0.92833 0.00000 0.00000 -0.00021 -0.00021 -0.92854 D7 -3.08765 0.00000 0.00000 -0.00020 -0.00020 -3.08785 D8 -0.94336 0.00000 0.00000 -0.00018 -0.00018 -0.94354 D9 1.04990 0.00000 0.00000 -0.00019 -0.00019 1.04971 D10 1.04063 0.00000 0.00000 0.00006 0.00006 1.04069 D11 -1.91876 0.00000 0.00000 0.00005 0.00005 -1.91871 D12 -0.58420 0.00000 0.00000 -0.00005 -0.00005 -0.58425 D13 2.73958 0.00000 0.00000 -0.00005 -0.00005 2.73953 D14 2.97150 0.00000 0.00000 0.00009 0.00009 2.97159 D15 0.01211 0.00000 0.00000 0.00009 0.00009 0.01219 D16 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D17 1.78832 0.00000 0.00000 0.00015 0.00015 1.78847 D18 -1.78059 0.00000 0.00000 0.00016 0.00016 -1.78043 D19 -1.78863 0.00000 0.00000 0.00016 0.00016 -1.78847 D20 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D21 2.71423 0.00000 0.00000 0.00006 0.00006 2.71429 D22 1.78014 0.00000 0.00000 0.00029 0.00029 1.78043 D23 -2.71447 0.00000 0.00000 0.00018 0.00018 -2.71429 D24 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D25 0.90908 0.00000 0.00000 -0.00026 -0.00026 0.90882 D26 3.08810 0.00000 0.00000 -0.00024 -0.00024 3.08785 D27 -1.21681 0.00000 0.00000 -0.00027 -0.00027 -1.21709 D28 -1.23527 0.00000 0.00000 -0.00023 -0.00023 -1.23549 D29 0.94375 0.00000 0.00000 -0.00021 -0.00021 0.94354 D30 2.92203 0.00000 0.00000 -0.00024 -0.00024 2.92179 D31 3.05470 0.00000 0.00000 -0.00025 -0.00025 3.05445 D32 -1.04947 0.00000 0.00000 -0.00024 -0.00024 -1.04971 D33 0.92880 0.00000 0.00000 -0.00026 -0.00026 0.92854 D34 -1.04080 0.00000 0.00000 0.00011 0.00011 -1.04069 D35 1.91857 0.00000 0.00000 0.00014 0.00014 1.91871 D36 -2.97153 0.00000 0.00000 -0.00007 -0.00007 -2.97159 D37 -0.01216 0.00000 0.00000 -0.00003 -0.00003 -0.01219 D38 0.58429 0.00000 0.00000 -0.00004 -0.00004 0.58425 D39 -2.73953 0.00000 0.00000 0.00000 0.00000 -2.73953 D40 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D41 2.96259 0.00000 0.00000 0.00003 0.00003 2.96261 D42 -2.96260 0.00000 0.00000 -0.00001 -0.00001 -2.96261 D43 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000388 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-2.687032D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1148 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0856 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0819 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3818 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0833 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0828 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1147 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0833 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0828 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3798 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0819 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0856 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4111 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.9233 -DE/DX = 0.0 ! ! A2 A(2,1,7) 87.3928 -DE/DX = 0.0 ! ! A3 A(2,1,16) 102.0619 -DE/DX = 0.0 ! ! A4 A(6,1,7) 121.7662 -DE/DX = 0.0 ! ! A5 A(6,1,16) 120.96 -DE/DX = 0.0 ! ! A6 A(7,1,16) 113.3668 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8883 -DE/DX = 0.0 ! ! A8 A(1,2,8) 90.0684 -DE/DX = 0.0 ! ! A9 A(1,2,15) 89.6088 -DE/DX = 0.0 ! ! A10 A(3,2,8) 120.6512 -DE/DX = 0.0 ! ! A11 A(3,2,15) 120.9024 -DE/DX = 0.0 ! ! A12 A(8,2,15) 114.2053 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.886 -DE/DX = 0.0 ! ! A14 A(2,3,9) 120.6496 -DE/DX = 0.0 ! ! A15 A(2,3,14) 120.9032 -DE/DX = 0.0 ! ! A16 A(4,3,9) 90.0796 -DE/DX = 0.0 ! ! A17 A(4,3,14) 89.6066 -DE/DX = 0.0 ! ! A18 A(9,3,14) 114.2033 -DE/DX = 0.0 ! ! A19 A(3,4,5) 99.9236 -DE/DX = 0.0 ! ! A20 A(3,4,10) 102.0551 -DE/DX = 0.0 ! ! A21 A(3,4,13) 87.4049 -DE/DX = 0.0 ! ! A22 A(5,4,10) 120.9611 -DE/DX = 0.0 ! ! A23 A(5,4,13) 121.7633 -DE/DX = 0.0 ! ! A24 A(10,4,13) 113.3666 -DE/DX = 0.0 ! ! A25 A(4,5,6) 120.7118 -DE/DX = 0.0 ! ! A26 A(4,5,11) 120.1416 -DE/DX = 0.0 ! ! A27 A(6,5,11) 118.3421 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.7133 -DE/DX = 0.0 ! ! A29 A(1,6,12) 120.1412 -DE/DX = 0.0 ! ! A30 A(5,6,12) 118.3413 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -52.0597 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 70.7995 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -174.9951 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 69.7459 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -167.3949 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) -53.1895 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -176.9096 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) -54.0503 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) 60.155 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 59.6239 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -109.9371 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -33.4724 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 156.9666 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) 170.2546 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) 0.6936 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0148 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 102.4629 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -102.0201 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -102.4807 -DE/DX = 0.0 ! ! D20 D(8,2,3,9) -0.003 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 155.514 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) 101.9945 -DE/DX = 0.0 ! ! D23 D(15,2,3,9) -155.5278 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) -0.0109 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 52.0863 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 176.935 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -69.7184 -DE/DX = 0.0 ! ! D28 D(9,3,4,5) -70.7755 -DE/DX = 0.0 ! ! D29 D(9,3,4,10) 54.0731 -DE/DX = 0.0 ! ! D30 D(9,3,4,13) 167.4198 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 175.0212 -DE/DX = 0.0 ! ! D32 D(14,3,4,10) -60.1302 -DE/DX = 0.0 ! ! D33 D(14,3,4,13) 53.2165 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -59.6332 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) 109.9262 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) -170.256 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) -0.6966 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 33.4771 -DE/DX = 0.0 ! ! D39 D(13,4,5,11) -156.9635 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -0.0012 -DE/DX = 0.0 ! ! D41 D(4,5,6,12) 169.7438 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) -169.7446 -DE/DX = 0.0 ! ! 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AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 25 22:19:09 2018.