Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9648. 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 14-Dec-2017 ****************************************** %chk=H:\Y3\TS\Exercise 1\TS\TSberry_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.38073 -1.41004 0.50972 H 0.06489 -1.04029 1.48027 H 0.26783 -2.48053 0.40085 C 1.26077 -0.70466 -0.28508 H 1.84734 -1.22152 -1.04414 C 1.2597 0.70644 -0.28509 H 1.84549 1.22418 -1.04415 C 0.37856 1.41049 0.5097 H 0.06337 1.0403 1.4803 H 0.26412 2.48083 0.40086 C -1.456 -0.69187 -0.25408 H -1.29189 -1.24395 -1.17162 H -1.98308 -1.24841 0.51071 C -1.45698 0.68989 -0.25395 H -1.98493 1.24551 0.51092 H -1.29381 1.24236 -1.17142 Add virtual bond connecting atoms C11 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1149 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1146 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3675 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.766 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 87.395 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9586 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 102.0654 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.9208 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1406 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.714 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3414 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3417 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.7134 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1407 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7651 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9573 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.9288 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3655 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 87.4004 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 102.0623 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 90.073 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 89.6067 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.8869 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.206 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.6506 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.9019 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.8882 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 89.6148 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 90.0753 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.9002 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.6496 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2039 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 156.9648 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -33.4726 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.6946 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 170.2571 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) -109.938 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) 59.6246 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -167.4095 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) -53.2034 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 69.7302 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) -54.0636 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) 60.1424 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -176.9239 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) 70.7849 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) -175.009 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) -52.0753 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -169.7462 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.0014 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0003 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 169.745 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 33.4803 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -170.262 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) -59.6282 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -156.9588 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -0.7012 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 109.9327 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 52.0661 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) 175.0017 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) -70.7944 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -69.7399 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 53.1957 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 167.3996 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 176.9152 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) -60.1492 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) 54.0547 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,8) 0.0059 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) -102.0099 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) 102.4796 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -102.4646 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 155.5197 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0091 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) 102.0112 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0046 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -155.5151 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 0.380725 -1.410040 0.509723 2 1 0 0.064890 -1.040285 1.480268 3 1 0 0.267832 -2.480532 0.400849 4 6 0 1.260765 -0.704661 -0.285080 5 1 0 1.847342 -1.221515 -1.044140 6 6 0 1.259700 0.706443 -0.285085 7 1 0 1.845490 1.224180 -1.044148 8 6 0 0.378563 1.410492 0.509704 9 1 0 0.063369 1.040300 1.480299 10 1 0 0.264122 2.480829 0.400862 11 6 0 -1.455996 -0.691871 -0.254077 12 1 0 -1.291893 -1.243950 -1.171615 13 1 0 -1.983081 -1.248409 0.510705 14 6 0 -1.456980 0.689890 -0.253947 15 1 0 -1.984930 1.245509 0.510915 16 1 0 -1.293807 1.242362 -1.171424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085554 0.000000 3 H 1.081920 1.811254 0.000000 4 C 1.379761 2.158521 2.147122 0.000000 5 H 2.144994 3.095580 2.483540 1.089671 0.000000 6 C 2.425658 2.755921 3.407509 1.411104 2.153720 7 H 3.391042 3.830276 4.278073 2.153721 2.445696 8 C 2.820533 2.654561 3.894121 2.425662 3.391048 9 H 2.654600 2.080586 3.688262 2.755941 3.830295 10 H 3.894138 3.688232 4.961362 3.407515 4.278080 11 C 2.114876 2.332904 2.569011 2.716968 3.437552 12 H 2.377422 2.985770 2.536636 2.755511 3.141902 13 H 2.369326 2.275424 2.568425 3.384002 4.134055 14 C 2.893105 2.883937 3.668148 3.054813 3.898258 15 H 3.556440 3.219668 4.355506 3.869277 4.815674 16 H 3.558869 3.753399 4.332516 3.332018 3.994209 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379774 2.145004 0.000000 9 H 2.158529 3.095577 1.085562 0.000000 10 H 2.147125 2.483535 1.081926 1.811245 0.000000 11 C 3.054709 3.898112 2.892905 2.883912 3.667939 12 H 3.331756 3.993881 3.558556 3.753289 4.332187 13 H 3.869155 4.815519 3.556279 3.219668 4.355365 14 C 2.716909 3.437469 2.114627 2.332779 2.568741 15 H 3.384056 4.134101 2.369245 2.275378 2.568338 16 H 2.755577 3.141929 2.377242 2.985698 2.536341 11 12 13 14 15 11 C 0.000000 12 H 1.083327 0.000000 13 H 1.082795 1.818780 0.000000 14 C 1.381761 2.146883 2.149064 0.000000 15 H 2.149052 3.083604 2.493919 1.082801 0.000000 16 H 2.146879 2.486313 3.083601 1.083335 1.818770 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 0.380723 -1.410041 0.509723 2 1 0 0.064889 -1.040285 1.480268 3 1 0 0.267829 -2.480532 0.400849 4 6 0 1.260764 -0.704663 -0.285080 5 1 0 1.847341 -1.221517 -1.044140 6 6 0 1.259701 0.706441 -0.285085 7 1 0 1.845492 1.224178 -1.044148 8 6 0 0.378565 1.410491 0.509704 9 1 0 0.063370 1.040300 1.480299 10 1 0 0.264125 2.480829 0.400862 11 6 0 -1.455997 -0.691869 -0.254077 12 1 0 -1.291894 -1.243949 -1.171615 13 1 0 -1.983082 -1.248407 0.510705 14 6 0 -1.456979 0.689892 -0.253947 15 1 0 -1.984928 1.245511 0.510915 16 1 0 -1.293805 1.242363 -1.171424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991223 3.8661308 2.4556144 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.719462876477 -2.664590606855 0.963236914714 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.122622080735 -1.965854188190 2.797301164355 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 0.506123541758 -4.687527052507 0.757494871722 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.382499098188 -1.331619517722 -0.538723084882 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.490967785486 -2.308333388640 -1.973138603310 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.380489812112 1.334980589766 -0.538732533513 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 3.487473684092 2.313360370219 -1.973153721119 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 0.715383829204 2.665442427195 0.963201009917 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.119752632025 1.965881661524 2.797359745865 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.499124162870 4.688086492468 0.757519438162 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.751435130654 -1.307443620494 -0.480135905584 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -2.441326683304 -2.350722114755 -2.214031442100 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -3.747482719980 -2.359146800762 0.965092625776 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -2.753291416957 1.303706252888 -0.479890241187 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -3.750971040370 2.353675221396 0.965489468264 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -2.444937853530 2.347726650587 -2.213670504408 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 144.0465153727 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) = 0.112860181187 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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=5.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-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=2.65D-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 -- -1.05765 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05765 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34934 -0.08946 -0.47056 0.36870 0.04129 2 1PX 0.04140 -0.11780 -0.05601 -0.05840 0.16475 3 1PY 0.09849 -0.03990 0.01108 -0.08499 0.02319 4 1PZ -0.05785 0.03549 0.05756 0.12101 -0.05070 5 2 H 1S 0.16152 -0.00780 -0.17524 0.23629 -0.03400 6 3 H 1S 0.12144 -0.01636 -0.22680 0.21653 -0.00737 7 4 C 1S 0.42078 -0.30409 -0.28777 -0.26959 0.18322 8 1PX -0.08923 -0.01577 0.08296 -0.14974 0.01615 9 1PY 0.06845 -0.06939 0.20474 -0.20408 -0.12110 10 1PZ 0.05899 -0.01163 -0.06470 0.17739 0.00867 11 5 H 1S 0.13872 -0.12366 -0.13516 -0.18304 0.11913 12 6 C 1S 0.42078 -0.30393 0.28791 -0.26964 -0.18315 13 1PX -0.08913 -0.01593 -0.08326 -0.15004 -0.01591 14 1PY -0.06858 0.06948 0.20458 0.20382 -0.12117 15 1PZ 0.05900 -0.01160 0.06470 0.17738 -0.00874 16 7 H 1S 0.13873 -0.12359 0.13522 -0.18307 -0.11907 17 8 C 1S 0.34938 -0.08916 0.47060 0.36866 -0.04138 18 1PX 0.04154 -0.11786 0.05606 -0.05855 -0.16480 19 1PY -0.09842 0.03973 0.01116 0.08491 0.02296 20 1PZ -0.05785 0.03545 -0.05757 0.12103 0.05066 21 9 H 1S 0.16153 -0.00769 0.17524 0.23629 0.03393 22 10 H 1S 0.12146 -0.01622 0.22681 0.21651 0.00733 23 11 C 1S 0.27702 0.50615 -0.11951 -0.12806 -0.40900 24 1PX 0.04588 -0.04496 -0.03285 0.05743 0.03673 25 1PY 0.06289 0.14401 0.08509 -0.08307 0.27847 26 1PZ 0.01256 -0.00508 -0.01092 0.06218 0.00321 27 12 H 1S 0.11891 0.19661 -0.08213 -0.05945 -0.27196 28 13 H 1S 0.11320 0.21066 -0.07939 -0.01908 -0.28971 29 14 C 1S 0.27704 0.50623 0.11918 -0.12795 0.40901 30 1PX 0.04597 -0.04474 0.03278 0.05732 -0.03717 31 1PY -0.06281 -0.14402 0.08524 0.08322 0.27841 32 1PZ 0.01255 -0.00511 0.01093 0.06220 -0.00318 33 15 H 1S 0.11321 0.21072 0.07925 -0.01901 0.28971 34 16 H 1S 0.11892 0.19666 0.08201 -0.05938 0.27196 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S 0.23980 0.06009 -0.00922 -0.00421 0.02875 2 1PX -0.14982 0.01575 -0.08304 -0.24086 -0.00975 3 1PY -0.11929 -0.34621 -0.09880 -0.04832 -0.04928 4 1PZ 0.25302 -0.15536 0.15880 0.30685 0.14780 5 2 H 1S 0.24393 -0.14805 0.10462 0.23688 0.10519 6 3 H 1S 0.18742 0.26313 0.05772 0.03524 0.03405 7 4 C 1S -0.28060 0.00137 0.02504 -0.01989 -0.01980 8 1PX -0.07058 0.13046 0.20761 0.18627 0.14039 9 1PY 0.16658 -0.29714 0.03817 0.28625 -0.05519 10 1PZ 0.11740 -0.23166 -0.13231 -0.16010 -0.07093 11 5 H 1S -0.25961 0.24393 0.13829 0.04721 0.10230 12 6 C 1S 0.28061 0.00137 0.02506 -0.01990 -0.01975 13 1PX 0.07033 0.13001 0.20768 0.18671 0.14016 14 1PY 0.16669 0.29733 -0.03784 -0.28597 0.05539 15 1PZ -0.11741 -0.23165 -0.13231 -0.16011 -0.07074 16 7 H 1S 0.25962 0.24392 0.13831 0.04722 0.10216 17 8 C 1S -0.23980 0.06010 -0.00922 -0.00423 0.02880 18 1PX 0.14997 0.01523 -0.08316 -0.24094 -0.00974 19 1PY -0.11906 0.34624 0.09866 0.04803 0.04880 20 1PZ -0.25303 -0.15536 0.15884 0.30681 0.14792 21 9 H 1S -0.24394 -0.14805 0.10464 0.23684 0.10538 22 10 H 1S -0.18741 0.26314 0.05770 0.03528 0.03373 23 11 C 1S -0.14378 0.01037 -0.00305 -0.02074 0.02207 24 1PX 0.03175 -0.00554 -0.20018 0.10998 0.11530 25 1PY 0.09369 -0.09571 -0.04483 -0.19070 0.56148 26 1PZ 0.04971 -0.13627 0.42617 -0.22204 -0.02989 27 12 H 1S -0.12473 0.11913 -0.24209 0.19875 -0.17005 28 13 H 1S -0.07765 -0.02115 0.28216 -0.07456 -0.25523 29 14 C 1S 0.14379 0.01033 -0.00306 -0.02075 0.02209 30 1PX -0.03192 -0.00567 -0.20023 0.10969 0.11612 31 1PY 0.09362 0.09571 0.04446 0.19089 -0.56130 32 1PZ -0.04972 -0.13627 0.42619 -0.22199 -0.02993 33 15 H 1S 0.07764 -0.02119 0.28216 -0.07456 -0.25518 34 16 H 1S 0.12474 0.11912 -0.24209 0.19872 -0.17009 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 0.05075 -0.00696 -0.05269 0.00574 -0.01051 2 1PX 0.08715 0.31299 -0.11344 0.07451 -0.10599 3 1PY 0.48474 0.04657 0.01136 -0.32985 0.05676 4 1PZ 0.11770 0.22588 0.29500 -0.03740 0.23674 5 2 H 1S 0.18673 0.09099 0.20058 -0.15852 0.18447 6 3 H 1S -0.34735 -0.08489 -0.05390 0.26969 -0.06252 7 4 C 1S 0.06367 0.02299 0.06560 0.04696 0.02029 8 1PX -0.14270 0.28447 0.25156 0.04205 0.14716 9 1PY 0.00389 -0.18461 -0.02543 0.38709 0.00553 10 1PZ 0.20133 0.27640 -0.20634 0.19847 -0.13752 11 5 H 1S -0.12689 0.05416 0.27269 -0.22250 0.16187 12 6 C 1S -0.06368 0.02317 -0.06555 0.04697 -0.02028 13 1PX 0.14285 0.28480 -0.25080 0.04271 -0.14716 14 1PY 0.00422 0.18511 -0.02538 -0.38703 0.00523 15 1PZ -0.20134 0.27594 0.20705 0.19844 0.13759 16 7 H 1S 0.12699 0.05481 -0.27256 -0.22244 -0.16193 17 8 C 1S -0.05072 -0.00709 0.05268 0.00573 0.01051 18 1PX -0.08782 0.31284 0.11419 0.07402 0.10595 19 1PY 0.48464 -0.04618 0.01143 0.32997 0.05703 20 1PZ -0.11756 0.22667 -0.29444 -0.03728 -0.23676 21 9 H 1S -0.18664 0.09154 -0.20035 -0.15844 -0.18454 22 10 H 1S 0.34736 -0.08505 0.05370 0.26968 0.06261 23 11 C 1S 0.02237 0.01005 -0.00108 0.00358 -0.00034 24 1PX -0.00024 -0.30302 -0.11955 -0.16853 0.15850 25 1PY -0.00326 -0.03438 0.00169 0.10852 0.00112 26 1PZ 0.04546 -0.18987 0.26958 -0.04923 -0.37578 27 12 H 1S -0.02457 0.09193 -0.19967 -0.03135 0.27943 28 13 H 1S 0.03486 0.02473 0.20547 -0.00881 -0.28239 29 14 C 1S -0.02234 0.01004 0.00110 0.00356 0.00034 30 1PX 0.00030 -0.30342 0.11875 -0.16836 -0.15856 31 1PY -0.00380 0.03397 0.00198 -0.10876 0.00080 32 1PZ -0.04547 -0.18920 -0.27004 -0.04935 0.37580 33 15 H 1S -0.03508 0.02527 -0.20540 -0.00887 0.28241 34 16 H 1S 0.02438 0.09146 0.19988 -0.03127 -0.27945 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 -0.05781 -0.04408 -0.08130 0.01813 0.04923 2 1PX 0.46838 0.03215 0.47992 0.03069 -0.34798 3 1PY -0.15999 -0.03717 -0.14435 0.00631 0.09794 4 1PZ 0.26413 -0.04426 0.28364 0.02180 -0.17988 5 2 H 1S -0.00728 -0.09699 0.01196 0.07275 -0.01734 6 3 H 1S 0.04138 0.00846 0.00708 0.00185 0.02128 7 4 C 1S -0.00044 0.00637 -0.00424 -0.01677 0.05367 8 1PX 0.20890 0.34040 -0.22866 -0.34384 0.30369 9 1PY -0.03526 -0.02134 0.04717 0.00906 -0.00265 10 1PZ 0.25612 0.29492 -0.20880 -0.29269 0.29852 11 5 H 1S -0.05379 -0.00630 -0.03356 0.01094 -0.00101 12 6 C 1S 0.00053 0.00637 -0.00426 0.01677 -0.05368 13 1PX -0.20426 0.34315 -0.22915 0.34340 -0.30370 14 1PY -0.03530 0.02233 -0.04753 0.00950 -0.00312 15 1PZ -0.25213 0.29833 -0.20927 0.29231 -0.29856 16 7 H 1S 0.05369 -0.00701 -0.03354 -0.01101 0.00100 17 8 C 1S 0.05725 -0.04486 -0.08129 -0.01829 -0.04928 18 1PX -0.46761 0.03830 0.47970 -0.02978 0.34796 19 1PY -0.16014 0.03933 0.14503 0.00654 0.09849 20 1PZ -0.26465 -0.04076 0.28363 -0.02125 0.17993 21 9 H 1S 0.00596 -0.09710 0.01210 -0.07275 0.01734 22 10 H 1S -0.04126 0.00899 0.00710 -0.00186 -0.02129 23 11 C 1S 0.02606 0.07493 0.04542 -0.07005 -0.05846 24 1PX -0.21478 0.47885 0.21464 -0.48703 -0.34847 25 1PY -0.02352 -0.09952 -0.04207 0.06991 0.05606 26 1PZ -0.10772 0.18651 0.09106 -0.19693 -0.14645 27 12 H 1S 0.07581 0.02300 0.04270 0.03131 0.00195 28 13 H 1S 0.05225 0.00974 0.04850 0.04310 -0.00078 29 14 C 1S -0.02506 0.07530 0.04529 0.07017 0.05850 30 1PX 0.22112 0.47578 0.21357 0.48731 0.34848 31 1PY -0.02188 0.10048 0.04223 0.07067 0.05656 32 1PZ 0.11017 0.18505 0.09064 0.19708 0.14647 33 15 H 1S -0.05211 0.01043 0.04859 -0.04302 0.00080 34 16 H 1S -0.07552 0.02400 0.04278 -0.03125 -0.00195 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 0.03954 -0.14401 -0.02918 -0.01870 0.14535 2 1PX 0.12984 -0.22014 -0.00107 -0.00918 0.10908 3 1PY 0.22599 -0.08947 0.00193 -0.03998 0.40405 4 1PZ -0.02699 0.31188 -0.00551 -0.01828 0.07986 5 2 H 1S -0.07520 -0.20585 0.01954 0.03862 -0.28600 6 3 H 1S 0.24691 0.04553 0.02656 -0.02821 0.29823 7 4 C 1S 0.14342 0.07211 -0.00624 0.02410 -0.24198 8 1PX 0.05668 -0.29663 0.00665 -0.00117 0.07218 9 1PY 0.56926 -0.06254 -0.03701 -0.01727 0.15080 10 1PZ -0.04734 0.29520 0.00633 0.00459 -0.06970 11 5 H 1S 0.11079 0.31075 -0.01451 -0.02078 0.16611 12 6 C 1S -0.14339 0.07218 0.00624 0.02408 -0.24201 13 1PX -0.05761 -0.29674 -0.00659 -0.00118 0.07238 14 1PY 0.56920 0.06199 -0.03703 0.01720 -0.15060 15 1PZ 0.04740 0.29519 -0.00635 0.00457 -0.06969 16 7 H 1S -0.11075 0.31075 0.01450 -0.02076 0.16611 17 8 C 1S -0.03957 -0.14403 0.02922 -0.01864 0.14535 18 1PX -0.13023 -0.22027 0.00107 -0.00922 0.10966 19 1PY 0.22585 0.08910 0.00194 0.03998 -0.40394 20 1PZ 0.02704 0.31192 0.00552 -0.01832 0.07995 21 9 H 1S 0.07518 -0.20589 -0.01956 0.03863 -0.28610 22 10 H 1S -0.24693 0.04560 -0.02660 -0.02827 0.29827 23 11 C 1S 0.01088 0.00309 0.20520 -0.02480 0.01621 24 1PX 0.00022 0.01142 0.06759 0.17219 0.00051 25 1PY 0.02359 -0.00184 0.62751 0.02187 -0.01615 26 1PZ 0.00049 -0.00453 0.02633 -0.39925 -0.04770 27 12 H 1S 0.00328 -0.00746 0.16688 -0.36558 -0.06332 28 13 H 1S 0.00907 0.00538 0.16518 0.41250 0.02799 29 14 C 1S -0.01087 0.00309 -0.20513 -0.02507 0.01619 30 1PX -0.00025 0.01142 -0.06874 0.17215 0.00048 31 1PY 0.02359 0.00188 0.62747 -0.02073 0.01625 32 1PZ -0.00049 -0.00453 -0.02569 -0.39938 -0.04771 33 15 H 1S -0.00908 0.00536 -0.16577 0.41235 0.02797 34 16 H 1S -0.00329 -0.00747 -0.16643 -0.36587 -0.06335 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 0.21334 0.16680 0.39966 -0.00837 0.18663 2 1PX 0.23196 -0.01940 -0.04576 -0.01075 -0.05067 3 1PY 0.03890 0.11586 -0.14261 0.01539 -0.36977 4 1PZ -0.34143 0.15113 0.14482 -0.01120 -0.00767 5 2 H 1S 0.20147 -0.31408 -0.32126 -0.00300 -0.02480 6 3 H 1S -0.14852 0.00149 -0.38434 0.00020 -0.43424 7 4 C 1S -0.35222 -0.34032 -0.00639 -0.07377 0.15155 8 1PX 0.24863 -0.13159 0.05826 -0.04254 -0.07880 9 1PY 0.03135 -0.05538 0.03317 0.00469 0.28429 10 1PZ -0.17395 0.15567 -0.08049 0.07037 0.10156 11 5 H 1S 0.04818 0.39985 -0.05167 0.11421 0.11007 12 6 C 1S 0.35226 0.34022 -0.00617 0.07378 -0.15123 13 1PX -0.24866 0.13165 0.05835 0.04252 0.07846 14 1PY 0.03101 -0.05525 -0.03320 0.00478 0.28465 15 1PZ 0.17391 -0.15562 -0.08057 -0.07036 -0.10171 16 7 H 1S -0.04827 -0.39971 -0.05186 -0.11422 -0.11050 17 8 C 1S -0.21336 -0.16692 0.39968 0.00827 -0.18660 18 1PX -0.23202 0.01928 -0.04595 0.01075 0.05106 19 1PY 0.03858 0.11580 0.14270 0.01538 -0.36974 20 1PZ 0.34140 -0.15125 0.14481 0.01117 0.00792 21 9 H 1S -0.20141 0.31421 -0.32120 0.00308 0.02457 22 10 H 1S 0.14851 -0.00134 -0.38448 -0.00010 0.43426 23 11 C 1S 0.00714 0.08895 0.09916 -0.47077 0.02680 24 1PX -0.01919 -0.03851 -0.02244 0.13198 0.00495 25 1PY 0.00765 0.02376 -0.06797 -0.03100 0.04025 26 1PZ -0.00278 0.01453 -0.01956 -0.06232 -0.02916 27 12 H 1S -0.00442 -0.03593 -0.10349 0.25302 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0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98516 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07115 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S 0.00000 0.86534 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02283 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98521 3 1PY 1.08812 4 1PZ 1.07116 5 2 H 1S 0.85079 6 3 H 1S 0.86534 7 4 C 1S 1.10056 8 1PX 1.00959 9 1PY 0.99304 10 1PZ 1.05069 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00953 14 1PY 0.99313 15 1PZ 1.05071 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98516 19 1PY 1.08813 20 1PZ 1.07115 21 9 H 1S 0.85080 22 10 H 1S 0.86534 23 11 C 1S 1.11901 24 1PX 1.02283 25 1PY 1.02277 26 1PZ 1.11572 27 12 H 1S 0.85614 28 13 H 1S 0.86255 29 14 C 1S 1.11901 30 1PX 1.02285 31 1PY 1.02274 32 1PZ 1.11572 33 15 H 1S 0.86255 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268467 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850793 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865338 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153876 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862499 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153931 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862495 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268416 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850796 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865344 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280327 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856144 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862551 0.000000 0.000000 0.000000 14 C 0.000000 4.280326 0.000000 0.000000 15 H 0.000000 0.000000 0.862552 0.000000 16 H 0.000000 0.000000 0.000000 0.856143 Mulliken charges: 1 1 C -0.268467 2 H 0.149207 3 H 0.134662 4 C -0.153876 5 H 0.137501 6 C -0.153931 7 H 0.137505 8 C -0.268416 9 H 0.149204 10 H 0.134656 11 C -0.280327 12 H 0.143856 13 H 0.137449 14 C -0.280326 15 H 0.137448 16 H 0.143857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015402 4 C -0.016376 6 C -0.016426 8 C 0.015444 11 C 0.000978 14 C 0.000978 APT charges: 1 1 C -0.268467 2 H 0.149207 3 H 0.134662 4 C -0.153876 5 H 0.137501 6 C -0.153931 7 H 0.137505 8 C -0.268416 9 H 0.149204 10 H 0.134656 11 C -0.280327 12 H 0.143856 13 H 0.137449 14 C -0.280326 15 H 0.137448 16 H 0.143857 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015402 4 C -0.016376 6 C -0.016426 8 C 0.015444 11 C 0.000978 14 C 0.000978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0002 Z= 0.1478 Tot= 0.5518 N-N= 1.440465153727D+02 E-N=-2.461430701603D+02 KE=-2.102704465328D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057654 -1.075200 2 O -0.952668 -0.971434 3 O -0.926216 -0.941259 4 O -0.805962 -0.818323 5 O -0.751842 -0.777569 6 O -0.656493 -0.680202 7 O -0.619261 -0.613088 8 O -0.588255 -0.586490 9 O -0.530476 -0.499586 10 O -0.512343 -0.489805 11 O -0.501746 -0.505153 12 O -0.462287 -0.453820 13 O -0.461048 -0.480588 14 O -0.440218 -0.447709 15 O -0.429250 -0.457709 16 O -0.327548 -0.360859 17 O -0.325330 -0.354729 18 V 0.017319 -0.260071 19 V 0.030666 -0.254564 20 V 0.098260 -0.218328 21 V 0.184947 -0.168039 22 V 0.193658 -0.188133 23 V 0.209698 -0.151705 24 V 0.210098 -0.237064 25 V 0.216293 -0.211598 26 V 0.218228 -0.178891 27 V 0.224917 -0.243704 28 V 0.229014 -0.244549 29 V 0.234956 -0.245860 30 V 0.238252 -0.189015 31 V 0.239729 -0.207081 32 V 0.244455 -0.201745 33 V 0.244616 -0.228606 34 V 0.249276 -0.209640 Total kinetic energy from orbitals=-2.102704465328D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.478 -0.005 60.150 -7.643 -0.006 24.972 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 0.000002451 0.000003109 -0.000003653 2 1 -0.000002127 -0.000000092 -0.000001364 3 1 -0.000001490 0.000001112 0.000000533 4 6 -0.000002702 -0.000004915 0.000002163 5 1 -0.000000409 0.000000029 -0.000000667 6 6 -0.000004303 0.000005288 0.000002701 7 1 -0.000000438 0.000000144 -0.000000251 8 6 0.000007474 0.000001136 0.000001399 9 1 -0.000000374 -0.000001296 -0.000001841 10 1 -0.000000508 -0.000000906 -0.000000107 11 6 0.000001122 0.000006991 0.000003146 12 1 0.000001016 -0.000000377 0.000001504 13 1 0.000001068 -0.000000223 -0.000001052 14 6 -0.000003020 -0.000008921 -0.000003506 15 1 0.000001275 0.000000019 0.000000103 16 1 0.000000964 -0.000001098 0.000000892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008921 RMS 0.000002764 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008225 RMS 0.000001478 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 --- -0.10196 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07164 0.08992 0.10733 Eigenvalues --- 0.11016 0.12589 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40489 0.56160 Eigenvalues --- 0.56702 0.64385 Eigenvectors required to have negative eigenvalues: R11 R4 R14 R6 D43 1 -0.59269 -0.59263 0.16021 -0.15734 0.15620 D39 D20 D2 R8 R3 1 -0.15618 0.13975 -0.13972 0.13640 0.13638 RFO step: Lambda0=9.699975545D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.60737 0.00000 0.00000 0.00001 0.00001 2.60738 R4 3.99654 0.00000 0.00000 -0.00028 -0.00028 3.99626 R5 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R6 2.66660 0.00000 0.00000 0.00000 0.00000 2.66661 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.60740 -0.00001 0.00000 -0.00002 -0.00002 2.60738 R9 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05141 R10 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R11 3.99607 0.00000 0.00000 0.00020 0.00020 3.99626 R12 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R13 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R14 2.61115 -0.00001 0.00000 -0.00001 -0.00001 2.61114 R15 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R16 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 A1 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97862 A2 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A3 1.52533 0.00000 0.00000 0.00004 0.00004 1.52537 A4 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A5 1.78138 0.00000 0.00000 -0.00003 -0.00003 1.78134 A6 1.74395 0.00000 0.00000 0.00006 0.00006 1.74401 A7 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A8 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A9 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A10 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A11 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A12 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A13 2.12520 0.00000 0.00000 0.00001 0.00001 2.12521 A14 2.11110 0.00000 0.00000 0.00002 0.00002 2.11113 A15 1.74409 0.00000 0.00000 -0.00008 -0.00008 1.74401 A16 1.97860 0.00000 0.00000 0.00001 0.00001 1.97862 A17 1.52542 0.00000 0.00000 -0.00005 -0.00005 1.52537 A18 1.78132 0.00000 0.00000 0.00002 0.00002 1.78134 A19 1.57207 0.00000 0.00000 0.00002 0.00002 1.57209 A20 1.56393 0.00000 0.00000 0.00008 0.00008 1.56401 A21 1.91789 0.00000 0.00000 0.00001 0.00001 1.91790 A22 1.99327 0.00000 0.00000 -0.00002 -0.00002 1.99325 A23 2.10575 0.00000 0.00000 -0.00001 -0.00001 2.10574 A24 2.11014 0.00000 0.00000 -0.00001 -0.00001 2.11013 A25 1.91791 0.00000 0.00000 -0.00001 -0.00001 1.91790 A26 1.56407 0.00000 0.00000 -0.00007 -0.00007 1.56401 A27 1.57211 0.00000 0.00000 -0.00002 -0.00002 1.57209 A28 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A29 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A30 1.99323 0.00000 0.00000 0.00001 0.00001 1.99325 D1 2.73955 0.00000 0.00000 -0.00002 -0.00002 2.73953 D2 -0.58421 0.00000 0.00000 -0.00004 -0.00004 -0.58425 D3 0.01212 0.00000 0.00000 0.00007 0.00007 0.01219 D4 2.97155 0.00000 0.00000 0.00005 0.00005 2.97159 D5 -1.91878 0.00000 0.00000 0.00006 0.00006 -1.91871 D6 1.04065 0.00000 0.00000 0.00004 0.00004 1.04069 D7 -2.92185 0.00000 0.00000 0.00006 0.00006 -2.92179 D8 -0.92858 0.00000 0.00000 0.00004 0.00004 -0.92854 D9 1.21702 0.00000 0.00000 0.00006 0.00006 1.21709 D10 -0.94359 0.00000 0.00000 0.00005 0.00005 -0.94354 D11 1.04968 0.00000 0.00000 0.00003 0.00003 1.04971 D12 -3.08790 0.00000 0.00000 0.00005 0.00005 -3.08785 D13 1.23543 0.00000 0.00000 0.00006 0.00006 1.23549 D14 -3.05448 0.00000 0.00000 0.00004 0.00004 -3.05445 D15 -0.90889 0.00000 0.00000 0.00006 0.00006 -0.90882 D16 -2.96263 0.00000 0.00000 0.00002 0.00002 -2.96261 D17 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.96261 0.00000 0.00000 0.00000 0.00000 2.96261 D20 0.58434 0.00000 0.00000 -0.00009 -0.00009 0.58425 D21 -2.97163 0.00000 0.00000 0.00004 0.00004 -2.97159 D22 -1.04071 0.00000 0.00000 0.00002 0.00002 -1.04069 D23 -2.73945 0.00000 0.00000 -0.00008 -0.00008 -2.73953 D24 -0.01224 0.00000 0.00000 0.00005 0.00005 -0.01219 D25 1.91869 0.00000 0.00000 0.00003 0.00003 1.91871 D26 0.90872 0.00000 0.00000 0.00010 0.00010 0.90882 D27 3.05436 0.00000 0.00000 0.00009 0.00009 3.05445 D28 -1.23559 0.00000 0.00000 0.00010 0.00010 -1.23549 D29 -1.21719 0.00000 0.00000 0.00011 0.00011 -1.21709 D30 0.92844 0.00000 0.00000 0.00010 0.00010 0.92854 D31 2.92167 0.00000 0.00000 0.00011 0.00011 2.92179 D32 3.08775 0.00000 0.00000 0.00010 0.00010 3.08785 D33 -1.04980 0.00000 0.00000 0.00009 0.00009 -1.04971 D34 0.94343 0.00000 0.00000 0.00011 0.00011 0.94354 D35 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D36 -1.78041 0.00000 0.00000 -0.00002 -0.00002 -1.78043 D37 1.78861 0.00000 0.00000 -0.00014 -0.00014 1.78847 D38 -1.78834 0.00000 0.00000 -0.00012 -0.00012 -1.78847 D39 2.71433 0.00000 0.00000 -0.00004 -0.00004 2.71429 D40 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D41 1.78043 0.00000 0.00000 0.00000 0.00000 1.78043 D42 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D43 -2.71425 0.00000 0.00000 -0.00004 -0.00004 -2.71429 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000207 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-1.507433D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1149 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1146 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3675 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.766 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.395 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9586 -DE/DX = 0.0 ! ! A5 A(3,1,11) 102.0654 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.9208 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1406 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.714 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3414 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3417 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7134 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1407 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7651 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9573 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9288 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3655 -DE/DX = 0.0 ! ! A17 A(9,8,14) 87.4004 -DE/DX = 0.0 ! ! A18 A(10,8,14) 102.0623 -DE/DX = 0.0 ! ! A19 A(1,11,12) 90.073 -DE/DX = 0.0 ! ! A20 A(1,11,13) 89.6067 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.8869 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.206 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.6506 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.9019 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.8882 -DE/DX = 0.0 ! ! A26 A(8,14,15) 89.6148 -DE/DX = 0.0 ! ! A27 A(8,14,16) 90.0753 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.9002 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.6496 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2039 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 156.9648 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.4726 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.6946 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 170.2571 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) -109.938 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) 59.6246 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -167.4095 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -53.2034 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 69.7302 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) -54.0636 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) 60.1424 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -176.9239 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) 70.7849 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) -175.009 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -52.0753 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.7462 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.0014 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0003 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.745 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 33.4803 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -170.262 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -59.6282 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -156.9588 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -0.7012 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 109.9327 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 52.0661 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) 175.0017 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) -70.7944 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -69.7399 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 53.1957 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 167.3996 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 176.9152 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -60.1492 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) 54.0547 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) 0.0059 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) -102.0099 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) 102.4796 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -102.4646 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 155.5197 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0091 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 102.0112 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0046 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -155.5151 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380725 -1.410040 0.509723 2 1 0 0.064890 -1.040285 1.480268 3 1 0 0.267832 -2.480532 0.400849 4 6 0 1.260765 -0.704661 -0.285080 5 1 0 1.847342 -1.221515 -1.044140 6 6 0 1.259700 0.706443 -0.285085 7 1 0 1.845490 1.224180 -1.044148 8 6 0 0.378563 1.410492 0.509704 9 1 0 0.063369 1.040300 1.480299 10 1 0 0.264122 2.480829 0.400862 11 6 0 -1.455996 -0.691871 -0.254077 12 1 0 -1.291893 -1.243950 -1.171615 13 1 0 -1.983081 -1.248409 0.510705 14 6 0 -1.456980 0.689890 -0.253947 15 1 0 -1.984930 1.245509 0.510915 16 1 0 -1.293807 1.242362 -1.171424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085554 0.000000 3 H 1.081920 1.811254 0.000000 4 C 1.379761 2.158521 2.147122 0.000000 5 H 2.144994 3.095580 2.483540 1.089671 0.000000 6 C 2.425658 2.755921 3.407509 1.411104 2.153720 7 H 3.391042 3.830276 4.278073 2.153721 2.445696 8 C 2.820533 2.654561 3.894121 2.425662 3.391048 9 H 2.654600 2.080586 3.688262 2.755941 3.830295 10 H 3.894138 3.688232 4.961362 3.407515 4.278080 11 C 2.114876 2.332904 2.569011 2.716968 3.437552 12 H 2.377422 2.985770 2.536636 2.755511 3.141902 13 H 2.369326 2.275424 2.568425 3.384002 4.134055 14 C 2.893105 2.883937 3.668148 3.054813 3.898258 15 H 3.556440 3.219668 4.355506 3.869277 4.815674 16 H 3.558869 3.753399 4.332516 3.332018 3.994209 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379774 2.145004 0.000000 9 H 2.158529 3.095577 1.085562 0.000000 10 H 2.147125 2.483535 1.081926 1.811245 0.000000 11 C 3.054709 3.898112 2.892905 2.883912 3.667939 12 H 3.331756 3.993881 3.558556 3.753289 4.332187 13 H 3.869155 4.815519 3.556279 3.219668 4.355365 14 C 2.716909 3.437469 2.114627 2.332779 2.568741 15 H 3.384056 4.134101 2.369245 2.275378 2.568338 16 H 2.755577 3.141929 2.377242 2.985698 2.536341 11 12 13 14 15 11 C 0.000000 12 H 1.083327 0.000000 13 H 1.082795 1.818780 0.000000 14 C 1.381761 2.146883 2.149064 0.000000 15 H 2.149052 3.083604 2.493919 1.082801 0.000000 16 H 2.146879 2.486313 3.083601 1.083335 1.818770 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 0.380723 -1.410041 0.509723 2 1 0 0.064889 -1.040285 1.480268 3 1 0 0.267829 -2.480532 0.400849 4 6 0 1.260764 -0.704663 -0.285080 5 1 0 1.847341 -1.221517 -1.044140 6 6 0 1.259701 0.706441 -0.285085 7 1 0 1.845492 1.224178 -1.044148 8 6 0 0.378565 1.410491 0.509704 9 1 0 0.063370 1.040300 1.480299 10 1 0 0.264125 2.480829 0.400862 11 6 0 -1.455997 -0.691869 -0.254077 12 1 0 -1.291894 -1.243949 -1.171615 13 1 0 -1.983082 -1.248407 0.510705 14 6 0 -1.456979 0.689892 -0.253947 15 1 0 -1.984928 1.245511 0.510915 16 1 0 -1.293805 1.242363 -1.171424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991223 3.8661308 2.4556144 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RPM6|ZDO|C6H10|DT2315|14-Dec-2017|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.380725,-1.41004,0.5097 23|H,0.06489,-1.040285,1.480268|H,0.267832,-2.480532,0.400849|C,1.2607 65,-0.704661,-0.28508|H,1.847342,-1.221515,-1.04414|C,1.2597,0.706443, -0.285085|H,1.84549,1.22418,-1.044148|C,0.378563,1.410492,0.509704|H,0 .063369,1.0403,1.480299|H,0.264122,2.480829,0.400862|C,-1.455996,-0.69 1871,-0.254077|H,-1.291893,-1.24395,-1.171615|H,-1.983081,-1.248409,0. 510705|C,-1.45698,0.68989,-0.253947|H,-1.98493,1.245509,0.510915|H,-1. 293807,1.242362,-1.171424||Version=EM64W-G09RevD.01|State=1-A|HF=0.112 8602|RMSD=2.163e-009|RMSF=2.764e-006|Dipole=-0.2091544,-0.0000948,0.05 81407|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H10)]||@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 11:46:47 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3\TS\Exercise 1\TS\TSberry_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.380725,-1.41004,0.509723 H,0,0.06489,-1.040285,1.480268 H,0,0.267832,-2.480532,0.400849 C,0,1.260765,-0.704661,-0.28508 H,0,1.847342,-1.221515,-1.04414 C,0,1.2597,0.706443,-0.285085 H,0,1.84549,1.22418,-1.044148 C,0,0.378563,1.410492,0.509704 H,0,0.063369,1.0403,1.480299 H,0,0.264122,2.480829,0.400862 C,0,-1.455996,-0.691871,-0.254077 H,0,-1.291893,-1.24395,-1.171615 H,0,-1.983081,-1.248409,0.510705 C,0,-1.45698,0.68989,-0.253947 H,0,-1.98493,1.245509,0.510915 H,0,-1.293807,1.242362,-1.171424 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1149 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1146 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3675 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.766 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 87.395 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9586 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 102.0654 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.9208 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1406 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.714 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3414 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3417 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.7134 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1407 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7651 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9573 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.9288 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3655 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 87.4004 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 102.0623 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 90.073 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 89.6067 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.8869 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.206 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.6506 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.9019 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.8882 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 89.6148 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 90.0753 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.9002 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.6496 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2039 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 156.9648 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -33.4726 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.6946 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 170.2571 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) -109.938 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) 59.6246 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -167.4095 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) -53.2034 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 69.7302 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) -54.0636 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) 60.1424 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -176.9239 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) 70.7849 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) -175.009 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) -52.0753 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -169.7462 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.0014 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0003 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 169.745 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 33.4803 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -170.262 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) -59.6282 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -156.9588 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -0.7012 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 109.9327 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 52.0661 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) 175.0017 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) -70.7944 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -69.7399 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 53.1957 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 167.3996 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 176.9152 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) -60.1492 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) 54.0547 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,8) 0.0059 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) -102.0099 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) 102.4796 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -102.4646 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 155.5197 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0091 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) 102.0112 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0046 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -155.5151 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 0.380725 -1.410040 0.509723 2 1 0 0.064890 -1.040285 1.480268 3 1 0 0.267832 -2.480532 0.400849 4 6 0 1.260765 -0.704661 -0.285080 5 1 0 1.847342 -1.221515 -1.044140 6 6 0 1.259700 0.706443 -0.285085 7 1 0 1.845490 1.224180 -1.044148 8 6 0 0.378563 1.410492 0.509704 9 1 0 0.063369 1.040300 1.480299 10 1 0 0.264122 2.480829 0.400862 11 6 0 -1.455996 -0.691871 -0.254077 12 1 0 -1.291893 -1.243950 -1.171615 13 1 0 -1.983081 -1.248409 0.510705 14 6 0 -1.456980 0.689890 -0.253947 15 1 0 -1.984930 1.245509 0.510915 16 1 0 -1.293807 1.242362 -1.171424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085554 0.000000 3 H 1.081920 1.811254 0.000000 4 C 1.379761 2.158521 2.147122 0.000000 5 H 2.144994 3.095580 2.483540 1.089671 0.000000 6 C 2.425658 2.755921 3.407509 1.411104 2.153720 7 H 3.391042 3.830276 4.278073 2.153721 2.445696 8 C 2.820533 2.654561 3.894121 2.425662 3.391048 9 H 2.654600 2.080586 3.688262 2.755941 3.830295 10 H 3.894138 3.688232 4.961362 3.407515 4.278080 11 C 2.114876 2.332904 2.569011 2.716968 3.437552 12 H 2.377422 2.985770 2.536636 2.755511 3.141902 13 H 2.369326 2.275424 2.568425 3.384002 4.134055 14 C 2.893105 2.883937 3.668148 3.054813 3.898258 15 H 3.556440 3.219668 4.355506 3.869277 4.815674 16 H 3.558869 3.753399 4.332516 3.332018 3.994209 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379774 2.145004 0.000000 9 H 2.158529 3.095577 1.085562 0.000000 10 H 2.147125 2.483535 1.081926 1.811245 0.000000 11 C 3.054709 3.898112 2.892905 2.883912 3.667939 12 H 3.331756 3.993881 3.558556 3.753289 4.332187 13 H 3.869155 4.815519 3.556279 3.219668 4.355365 14 C 2.716909 3.437469 2.114627 2.332779 2.568741 15 H 3.384056 4.134101 2.369245 2.275378 2.568338 16 H 2.755577 3.141929 2.377242 2.985698 2.536341 11 12 13 14 15 11 C 0.000000 12 H 1.083327 0.000000 13 H 1.082795 1.818780 0.000000 14 C 1.381761 2.146883 2.149064 0.000000 15 H 2.149052 3.083604 2.493919 1.082801 0.000000 16 H 2.146879 2.486313 3.083601 1.083335 1.818770 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 0.380723 -1.410041 0.509723 2 1 0 0.064889 -1.040285 1.480268 3 1 0 0.267829 -2.480532 0.400849 4 6 0 1.260764 -0.704663 -0.285080 5 1 0 1.847341 -1.221517 -1.044140 6 6 0 1.259701 0.706441 -0.285085 7 1 0 1.845492 1.224178 -1.044148 8 6 0 0.378565 1.410491 0.509704 9 1 0 0.063370 1.040300 1.480299 10 1 0 0.264125 2.480829 0.400862 11 6 0 -1.455997 -0.691869 -0.254077 12 1 0 -1.291894 -1.243949 -1.171615 13 1 0 -1.983082 -1.248407 0.510705 14 6 0 -1.456979 0.689892 -0.253947 15 1 0 -1.984928 1.245511 0.510915 16 1 0 -1.293805 1.242363 -1.171424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991223 3.8661308 2.4556144 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.719462876477 -2.664590606855 0.963236914714 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.122622080735 -1.965854188190 2.797301164355 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 0.506123541758 -4.687527052507 0.757494871722 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.382499098188 -1.331619517722 -0.538723084882 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.490967785486 -2.308333388640 -1.973138603310 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.380489812112 1.334980589766 -0.538732533513 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 3.487473684092 2.313360370219 -1.973153721119 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 0.715383829204 2.665442427195 0.963201009917 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.119752632025 1.965881661524 2.797359745865 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.499124162870 4.688086492468 0.757519438162 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.751435130654 -1.307443620494 -0.480135905584 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -2.441326683304 -2.350722114755 -2.214031442100 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -3.747482719980 -2.359146800762 0.965092625776 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -2.753291416957 1.303706252888 -0.479890241187 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -3.750971040370 2.353675221396 0.965489468264 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -2.444937853530 2.347726650587 -2.213670504408 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 144.0465153727 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:\Y3\TS\Exercise 1\TS\TSberry_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.112860181188 A.U. after 2 cycles NFock= 1 Conv=0.15D-09 -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=3.48D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.03D-08 Max=2.48D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.24D-09 Max=8.39D-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 -- -1.05765 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05765 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34934 -0.08946 -0.47056 0.36870 0.04129 2 1PX 0.04140 -0.11780 -0.05601 -0.05840 0.16475 3 1PY 0.09849 -0.03990 0.01108 -0.08499 0.02319 4 1PZ -0.05785 0.03549 0.05756 0.12101 -0.05070 5 2 H 1S 0.16152 -0.00780 -0.17524 0.23629 -0.03400 6 3 H 1S 0.12144 -0.01636 -0.22680 0.21653 -0.00737 7 4 C 1S 0.42078 -0.30409 -0.28777 -0.26959 0.18322 8 1PX -0.08923 -0.01577 0.08296 -0.14974 0.01615 9 1PY 0.06845 -0.06939 0.20474 -0.20408 -0.12110 10 1PZ 0.05899 -0.01163 -0.06470 0.17739 0.00867 11 5 H 1S 0.13872 -0.12366 -0.13516 -0.18304 0.11913 12 6 C 1S 0.42078 -0.30393 0.28791 -0.26964 -0.18315 13 1PX -0.08913 -0.01593 -0.08326 -0.15004 -0.01591 14 1PY -0.06858 0.06948 0.20458 0.20382 -0.12117 15 1PZ 0.05900 -0.01160 0.06470 0.17738 -0.00874 16 7 H 1S 0.13873 -0.12359 0.13522 -0.18307 -0.11907 17 8 C 1S 0.34938 -0.08916 0.47060 0.36866 -0.04138 18 1PX 0.04154 -0.11786 0.05606 -0.05855 -0.16480 19 1PY -0.09842 0.03973 0.01116 0.08491 0.02296 20 1PZ -0.05785 0.03545 -0.05757 0.12103 0.05066 21 9 H 1S 0.16153 -0.00769 0.17524 0.23629 0.03393 22 10 H 1S 0.12146 -0.01622 0.22681 0.21651 0.00733 23 11 C 1S 0.27702 0.50615 -0.11951 -0.12806 -0.40900 24 1PX 0.04588 -0.04496 -0.03285 0.05743 0.03673 25 1PY 0.06289 0.14401 0.08509 -0.08307 0.27847 26 1PZ 0.01256 -0.00508 -0.01092 0.06218 0.00321 27 12 H 1S 0.11891 0.19661 -0.08213 -0.05945 -0.27196 28 13 H 1S 0.11320 0.21066 -0.07939 -0.01908 -0.28971 29 14 C 1S 0.27704 0.50623 0.11918 -0.12795 0.40901 30 1PX 0.04597 -0.04474 0.03278 0.05732 -0.03717 31 1PY -0.06281 -0.14402 0.08524 0.08322 0.27841 32 1PZ 0.01255 -0.00511 0.01093 0.06220 -0.00318 33 15 H 1S 0.11321 0.21072 0.07925 -0.01901 0.28971 34 16 H 1S 0.11892 0.19666 0.08201 -0.05938 0.27196 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S 0.23980 0.06009 -0.00922 -0.00421 0.02875 2 1PX -0.14982 0.01575 -0.08304 -0.24086 -0.00975 3 1PY -0.11929 -0.34621 -0.09880 -0.04832 -0.04928 4 1PZ 0.25302 -0.15536 0.15880 0.30685 0.14780 5 2 H 1S 0.24393 -0.14805 0.10462 0.23688 0.10519 6 3 H 1S 0.18742 0.26313 0.05772 0.03524 0.03405 7 4 C 1S -0.28060 0.00137 0.02504 -0.01989 -0.01980 8 1PX -0.07058 0.13046 0.20761 0.18627 0.14039 9 1PY 0.16658 -0.29714 0.03817 0.28625 -0.05519 10 1PZ 0.11740 -0.23166 -0.13231 -0.16010 -0.07093 11 5 H 1S -0.25961 0.24393 0.13829 0.04721 0.10230 12 6 C 1S 0.28061 0.00137 0.02506 -0.01990 -0.01975 13 1PX 0.07033 0.13001 0.20768 0.18671 0.14016 14 1PY 0.16669 0.29733 -0.03784 -0.28597 0.05539 15 1PZ -0.11741 -0.23165 -0.13231 -0.16011 -0.07074 16 7 H 1S 0.25962 0.24392 0.13831 0.04722 0.10216 17 8 C 1S -0.23980 0.06010 -0.00922 -0.00423 0.02880 18 1PX 0.14997 0.01523 -0.08316 -0.24094 -0.00974 19 1PY -0.11906 0.34624 0.09866 0.04803 0.04880 20 1PZ -0.25303 -0.15536 0.15884 0.30681 0.14792 21 9 H 1S -0.24394 -0.14805 0.10464 0.23684 0.10538 22 10 H 1S -0.18741 0.26314 0.05770 0.03528 0.03373 23 11 C 1S -0.14378 0.01037 -0.00305 -0.02074 0.02207 24 1PX 0.03175 -0.00554 -0.20018 0.10998 0.11530 25 1PY 0.09369 -0.09571 -0.04483 -0.19070 0.56148 26 1PZ 0.04971 -0.13627 0.42617 -0.22204 -0.02989 27 12 H 1S -0.12473 0.11913 -0.24209 0.19875 -0.17005 28 13 H 1S -0.07765 -0.02115 0.28216 -0.07456 -0.25523 29 14 C 1S 0.14379 0.01033 -0.00306 -0.02075 0.02209 30 1PX -0.03192 -0.00567 -0.20023 0.10969 0.11612 31 1PY 0.09362 0.09571 0.04446 0.19089 -0.56130 32 1PZ -0.04972 -0.13627 0.42619 -0.22199 -0.02993 33 15 H 1S 0.07764 -0.02119 0.28216 -0.07456 -0.25518 34 16 H 1S 0.12474 0.11912 -0.24209 0.19872 -0.17009 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 0.05075 -0.00696 -0.05269 0.00574 -0.01051 2 1PX 0.08715 0.31299 -0.11344 0.07451 -0.10599 3 1PY 0.48474 0.04657 0.01136 -0.32985 0.05676 4 1PZ 0.11770 0.22588 0.29500 -0.03740 0.23674 5 2 H 1S 0.18673 0.09099 0.20058 -0.15852 0.18447 6 3 H 1S -0.34735 -0.08489 -0.05390 0.26969 -0.06252 7 4 C 1S 0.06367 0.02299 0.06560 0.04696 0.02029 8 1PX -0.14270 0.28447 0.25156 0.04205 0.14716 9 1PY 0.00389 -0.18461 -0.02543 0.38709 0.00553 10 1PZ 0.20133 0.27640 -0.20634 0.19847 -0.13752 11 5 H 1S -0.12689 0.05416 0.27269 -0.22250 0.16187 12 6 C 1S -0.06368 0.02317 -0.06555 0.04697 -0.02028 13 1PX 0.14285 0.28480 -0.25080 0.04271 -0.14716 14 1PY 0.00422 0.18511 -0.02538 -0.38703 0.00523 15 1PZ -0.20134 0.27594 0.20705 0.19844 0.13759 16 7 H 1S 0.12699 0.05481 -0.27256 -0.22244 -0.16193 17 8 C 1S -0.05072 -0.00709 0.05268 0.00573 0.01051 18 1PX -0.08782 0.31284 0.11419 0.07402 0.10595 19 1PY 0.48464 -0.04618 0.01143 0.32997 0.05703 20 1PZ -0.11756 0.22667 -0.29444 -0.03728 -0.23676 21 9 H 1S -0.18664 0.09154 -0.20035 -0.15844 -0.18454 22 10 H 1S 0.34736 -0.08505 0.05370 0.26968 0.06261 23 11 C 1S 0.02237 0.01005 -0.00108 0.00358 -0.00034 24 1PX -0.00024 -0.30302 -0.11955 -0.16853 0.15850 25 1PY -0.00326 -0.03438 0.00169 0.10852 0.00112 26 1PZ 0.04546 -0.18987 0.26958 -0.04923 -0.37578 27 12 H 1S -0.02457 0.09193 -0.19967 -0.03135 0.27943 28 13 H 1S 0.03486 0.02473 0.20547 -0.00881 -0.28239 29 14 C 1S -0.02234 0.01004 0.00110 0.00356 0.00034 30 1PX 0.00030 -0.30342 0.11875 -0.16836 -0.15856 31 1PY -0.00380 0.03397 0.00198 -0.10876 0.00080 32 1PZ -0.04547 -0.18920 -0.27004 -0.04935 0.37580 33 15 H 1S -0.03508 0.02527 -0.20540 -0.00887 0.28241 34 16 H 1S 0.02438 0.09146 0.19988 -0.03127 -0.27945 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 -0.05781 -0.04408 -0.08130 0.01813 0.04923 2 1PX 0.46838 0.03215 0.47992 0.03069 -0.34798 3 1PY -0.15999 -0.03717 -0.14435 0.00631 0.09794 4 1PZ 0.26413 -0.04426 0.28364 0.02180 -0.17988 5 2 H 1S -0.00728 -0.09699 0.01196 0.07275 -0.01734 6 3 H 1S 0.04138 0.00846 0.00708 0.00185 0.02128 7 4 C 1S -0.00044 0.00637 -0.00424 -0.01677 0.05367 8 1PX 0.20890 0.34040 -0.22866 -0.34384 0.30369 9 1PY -0.03526 -0.02134 0.04717 0.00906 -0.00265 10 1PZ 0.25612 0.29492 -0.20880 -0.29269 0.29852 11 5 H 1S -0.05379 -0.00630 -0.03356 0.01094 -0.00101 12 6 C 1S 0.00053 0.00637 -0.00426 0.01677 -0.05368 13 1PX -0.20426 0.34315 -0.22915 0.34340 -0.30370 14 1PY -0.03530 0.02233 -0.04753 0.00950 -0.00312 15 1PZ -0.25213 0.29833 -0.20927 0.29231 -0.29856 16 7 H 1S 0.05369 -0.00701 -0.03354 -0.01101 0.00100 17 8 C 1S 0.05725 -0.04486 -0.08129 -0.01829 -0.04928 18 1PX -0.46761 0.03830 0.47970 -0.02978 0.34796 19 1PY -0.16014 0.03933 0.14503 0.00654 0.09849 20 1PZ -0.26465 -0.04076 0.28363 -0.02125 0.17993 21 9 H 1S 0.00596 -0.09710 0.01210 -0.07275 0.01734 22 10 H 1S -0.04126 0.00899 0.00710 -0.00186 -0.02129 23 11 C 1S 0.02606 0.07493 0.04542 -0.07005 -0.05846 24 1PX -0.21478 0.47885 0.21464 -0.48703 -0.34847 25 1PY -0.02352 -0.09952 -0.04207 0.06991 0.05606 26 1PZ -0.10772 0.18651 0.09106 -0.19693 -0.14645 27 12 H 1S 0.07581 0.02300 0.04270 0.03131 0.00195 28 13 H 1S 0.05225 0.00974 0.04850 0.04310 -0.00078 29 14 C 1S -0.02506 0.07530 0.04529 0.07017 0.05850 30 1PX 0.22112 0.47578 0.21357 0.48731 0.34848 31 1PY -0.02188 0.10048 0.04223 0.07067 0.05656 32 1PZ 0.11017 0.18505 0.09064 0.19708 0.14647 33 15 H 1S -0.05211 0.01043 0.04859 -0.04302 0.00080 34 16 H 1S -0.07552 0.02400 0.04278 -0.03125 -0.00195 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 0.03954 -0.14401 -0.02918 -0.01870 0.14535 2 1PX 0.12984 -0.22014 -0.00107 -0.00918 0.10908 3 1PY 0.22599 -0.08947 0.00193 -0.03998 0.40405 4 1PZ -0.02699 0.31188 -0.00551 -0.01828 0.07986 5 2 H 1S -0.07520 -0.20585 0.01954 0.03862 -0.28600 6 3 H 1S 0.24691 0.04553 0.02656 -0.02821 0.29823 7 4 C 1S 0.14342 0.07211 -0.00624 0.02410 -0.24198 8 1PX 0.05668 -0.29663 0.00665 -0.00117 0.07218 9 1PY 0.56926 -0.06254 -0.03701 -0.01727 0.15080 10 1PZ -0.04734 0.29520 0.00633 0.00459 -0.06970 11 5 H 1S 0.11079 0.31075 -0.01451 -0.02078 0.16611 12 6 C 1S -0.14339 0.07218 0.00624 0.02408 -0.24201 13 1PX -0.05761 -0.29674 -0.00659 -0.00118 0.07238 14 1PY 0.56920 0.06199 -0.03703 0.01720 -0.15060 15 1PZ 0.04740 0.29519 -0.00635 0.00457 -0.06969 16 7 H 1S -0.11075 0.31075 0.01450 -0.02076 0.16611 17 8 C 1S -0.03957 -0.14403 0.02922 -0.01864 0.14535 18 1PX -0.13023 -0.22027 0.00107 -0.00922 0.10966 19 1PY 0.22585 0.08910 0.00194 0.03998 -0.40394 20 1PZ 0.02704 0.31192 0.00552 -0.01832 0.07995 21 9 H 1S 0.07518 -0.20589 -0.01956 0.03863 -0.28610 22 10 H 1S -0.24693 0.04560 -0.02660 -0.02827 0.29827 23 11 C 1S 0.01088 0.00309 0.20520 -0.02480 0.01621 24 1PX 0.00022 0.01142 0.06759 0.17219 0.00051 25 1PY 0.02359 -0.00184 0.62751 0.02187 -0.01615 26 1PZ 0.00049 -0.00453 0.02633 -0.39925 -0.04770 27 12 H 1S 0.00328 -0.00746 0.16688 -0.36558 -0.06332 28 13 H 1S 0.00907 0.00538 0.16518 0.41250 0.02799 29 14 C 1S -0.01087 0.00309 -0.20513 -0.02507 0.01619 30 1PX -0.00025 0.01142 -0.06874 0.17215 0.00048 31 1PY 0.02359 0.00188 0.62747 -0.02073 0.01625 32 1PZ -0.00049 -0.00453 -0.02569 -0.39938 -0.04771 33 15 H 1S -0.00908 0.00536 -0.16577 0.41235 0.02797 34 16 H 1S -0.00329 -0.00747 -0.16643 -0.36587 -0.06335 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 0.21334 0.16680 0.39966 -0.00837 0.18663 2 1PX 0.23196 -0.01940 -0.04576 -0.01075 -0.05067 3 1PY 0.03890 0.11586 -0.14261 0.01539 -0.36977 4 1PZ -0.34143 0.15113 0.14482 -0.01120 -0.00767 5 2 H 1S 0.20147 -0.31408 -0.32126 -0.00300 -0.02480 6 3 H 1S -0.14852 0.00149 -0.38434 0.00020 -0.43424 7 4 C 1S -0.35222 -0.34032 -0.00639 -0.07377 0.15155 8 1PX 0.24863 -0.13159 0.05826 -0.04254 -0.07880 9 1PY 0.03135 -0.05538 0.03317 0.00469 0.28429 10 1PZ -0.17395 0.15567 -0.08049 0.07037 0.10156 11 5 H 1S 0.04818 0.39985 -0.05167 0.11421 0.11007 12 6 C 1S 0.35226 0.34022 -0.00617 0.07378 -0.15123 13 1PX -0.24866 0.13165 0.05835 0.04252 0.07846 14 1PY 0.03101 -0.05525 -0.03320 0.00478 0.28465 15 1PZ 0.17391 -0.15562 -0.08057 -0.07036 -0.10171 16 7 H 1S -0.04827 -0.39971 -0.05186 -0.11422 -0.11050 17 8 C 1S -0.21336 -0.16692 0.39968 0.00827 -0.18660 18 1PX -0.23202 0.01928 -0.04595 0.01075 0.05106 19 1PY 0.03858 0.11580 0.14270 0.01538 -0.36974 20 1PZ 0.34140 -0.15125 0.14481 0.01117 0.00792 21 9 H 1S -0.20141 0.31421 -0.32120 0.00308 0.02457 22 10 H 1S 0.14851 -0.00134 -0.38448 -0.00010 0.43426 23 11 C 1S 0.00714 0.08895 0.09916 -0.47077 0.02680 24 1PX -0.01919 -0.03851 -0.02244 0.13198 0.00495 25 1PY 0.00765 0.02376 -0.06797 -0.03100 0.04025 26 1PZ -0.00278 0.01453 -0.01956 -0.06232 -0.02916 27 12 H 1S -0.00442 -0.03593 -0.10349 0.25302 -0.01889 28 13 H 1S -0.00309 -0.07164 -0.07822 0.40769 0.02324 29 14 C 1S -0.00713 -0.08898 0.09925 0.47082 -0.02675 30 1PX 0.01920 0.03848 -0.02256 -0.13197 -0.00501 31 1PY 0.00767 0.02379 0.06786 -0.03117 0.04027 32 1PZ 0.00274 -0.01451 -0.01959 0.06228 0.02914 33 15 H 1S 0.00312 0.07166 -0.07822 -0.40773 -0.02327 34 16 H 1S 0.00439 0.03598 -0.10355 -0.25308 0.01882 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S 0.09248 0.00158 0.10167 -0.31172 2 1PX 0.12673 0.00444 -0.04622 0.02355 3 1PY -0.14332 0.02442 0.01115 -0.08962 4 1PZ -0.22877 0.01064 0.05686 -0.17361 5 2 H 1S 0.17205 -0.01647 -0.12826 0.38442 6 3 H 1S -0.19939 0.02412 -0.06172 0.10421 7 4 C 1S -0.29810 -0.01259 0.01760 -0.06275 8 1PX -0.06827 0.01047 0.03847 -0.19803 9 1PY 0.24354 -0.02375 -0.01484 0.05191 10 1PZ 0.12823 -0.01410 -0.02856 0.26130 11 5 H 1S 0.39640 -0.01112 -0.05124 0.28376 12 6 C 1S -0.29829 0.01271 0.01756 0.06277 13 1PX -0.06787 -0.01013 0.03858 0.19793 14 1PY -0.24335 -0.02366 0.01509 0.05222 15 1PZ 0.12818 0.01387 -0.02874 -0.26128 16 7 H 1S 0.39637 0.01073 -0.05142 -0.28377 17 8 C 1S 0.09232 -0.00074 0.10176 0.31163 18 1PX 0.12653 -0.00484 -0.04618 -0.02338 19 1PY 0.14312 0.02434 -0.01140 -0.08963 20 1PZ -0.22870 -0.01020 0.05699 0.17358 21 9 H 1S 0.17198 0.01544 -0.12846 -0.38432 22 10 H 1S -0.19896 -0.02464 -0.06158 -0.10417 23 11 C 1S -0.04509 0.10615 -0.35966 0.06481 24 1PX 0.00375 0.16423 0.05142 0.01037 25 1PY 0.03323 0.00648 0.27297 -0.01621 26 1PZ 0.00746 -0.45102 0.04928 0.00112 27 12 H 1S 0.04564 -0.42488 0.37594 -0.05672 28 13 H 1S 0.04086 0.27242 0.33038 -0.05598 29 14 C 1S -0.04507 -0.10897 -0.35875 -0.06474 30 1PX 0.00379 -0.16378 0.05311 -0.01036 31 1PY -0.03319 0.00402 -0.27290 -0.01617 32 1PZ 0.00747 0.45132 0.04571 -0.00113 33 15 H 1S 0.04081 -0.26975 0.33243 0.05591 34 16 H 1S 0.04562 0.42774 0.37254 0.05665 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX -0.03117 0.98521 3 1PY -0.03051 -0.00301 1.08812 4 1PZ 0.03544 -0.02441 0.04791 1.07116 5 2 H 1S 0.55217 -0.24703 0.30632 0.70771 0.85079 6 3 H 1S 0.55287 -0.07220 -0.80678 -0.10564 -0.00635 7 4 C 1S 0.29854 0.33381 0.25637 -0.27037 0.00167 8 1PX -0.36390 0.19693 -0.34394 0.51647 0.02993 9 1PY -0.23912 -0.30641 -0.06701 0.18116 0.00609 10 1PZ 0.25177 0.62757 0.12819 0.07686 0.00069 11 5 H 1S -0.01270 -0.01419 -0.00703 0.02011 0.07758 12 6 C 1S -0.00276 -0.00240 -0.01311 -0.00890 -0.01653 13 1PX -0.00709 0.00220 -0.01877 -0.01477 -0.03883 14 1PY 0.00748 0.02564 0.01553 -0.00070 0.01705 15 1PZ -0.01580 -0.02080 -0.00115 -0.01488 -0.03439 16 7 H 1S 0.03982 0.05909 0.02672 -0.02001 0.00759 17 8 C 1S -0.03375 0.04142 -0.02943 0.01851 0.00452 18 1PX 0.04135 -0.22931 0.07205 -0.12792 -0.00085 19 1PY 0.02948 -0.07244 0.02696 -0.04468 -0.01641 20 1PZ 0.01850 -0.12798 0.04449 -0.11507 0.00242 21 9 H 1S 0.00452 -0.00088 0.01640 0.00241 0.04883 22 10 H 1S 0.01343 -0.01323 0.00995 -0.00218 0.00060 23 11 C 1S 0.01372 -0.10899 0.04816 -0.06668 0.00531 24 1PX 0.13451 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-0.01954 -0.00765 -0.01995 -0.01001 17 8 C 1S 0.01343 -0.00276 -0.00708 -0.00749 -0.01580 18 1PX -0.01321 -0.00242 0.00221 -0.02567 -0.02079 19 1PY -0.00997 0.01311 0.01875 0.01552 0.00112 20 1PZ -0.00218 -0.00890 -0.01476 0.00068 -0.01488 21 9 H 1S 0.00060 -0.01652 -0.03881 -0.01711 -0.03440 22 10 H 1S 0.00219 0.04892 0.00303 0.06705 0.00971 23 11 C 1S -0.00498 -0.00181 0.02101 -0.00427 0.02366 24 1PX -0.00256 -0.00221 -0.00768 -0.00050 -0.01320 25 1PY -0.00106 0.00068 -0.02389 0.00597 -0.02096 26 1PZ -0.00025 0.00571 0.00273 -0.00784 0.00324 27 12 H 1S 0.00619 0.00072 0.02822 -0.00427 0.02077 28 13 H 1S 0.00681 0.00801 0.03162 -0.00792 0.03352 29 14 C 1S 0.00903 -0.00625 0.03934 -0.00576 0.02948 30 1PX -0.00542 -0.01330 0.21613 -0.02303 0.17249 31 1PY -0.01366 -0.00013 0.02947 -0.00577 0.02474 32 1PZ -0.00214 -0.00548 0.08626 -0.01102 0.06738 33 15 H 1S -0.00197 0.00203 -0.00865 0.00211 -0.00719 34 16 H 1S -0.00233 0.00161 -0.00247 -0.00099 -0.00104 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10056 13 1PX -0.00767 0.05276 1.00953 14 1PY 0.01994 0.02903 0.02694 0.99313 15 1PZ -0.01000 -0.03461 -0.00521 -0.02304 1.05071 16 7 H 1S -0.01510 0.56720 0.42522 0.38038 -0.56413 17 8 C 1S 0.03982 0.29853 -0.36429 0.23856 0.25174 18 1PX 0.05913 0.33420 0.19591 0.30682 0.62774 19 1PY -0.02663 -0.25586 0.34433 -0.06603 -0.12725 20 1PZ -0.02001 -0.27036 0.51671 -0.18038 0.07684 21 9 H 1S 0.00759 0.00167 0.02994 -0.00605 0.00069 22 10 H 1S -0.01274 -0.01343 0.01604 -0.00250 -0.00266 23 11 C 1S 0.00421 -0.00625 0.03932 0.00582 0.02948 24 1PX 0.02531 -0.01330 0.21621 0.02338 0.17259 25 1PY -0.00141 0.00011 -0.02916 -0.00579 -0.02451 26 1PZ 0.00861 -0.00548 0.08628 0.01116 0.06741 27 12 H 1S 0.00670 0.00161 -0.00247 0.00098 -0.00104 28 13 H 1S 0.00015 0.00203 -0.00865 -0.00212 -0.00719 29 14 C 1S 0.00346 -0.00181 0.02102 0.00431 0.02367 30 1PX 0.00329 -0.00221 -0.00770 0.00047 -0.01323 31 1PY 0.00007 -0.00068 0.02388 0.00600 0.02095 32 1PZ 0.00160 0.00571 0.00272 0.00784 0.00324 33 15 H 1S 0.00247 0.00802 0.03160 0.00798 0.03353 34 16 H 1S 0.00308 0.00072 0.02824 0.00431 0.02080 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S -0.01270 1.12397 18 1PX -0.01420 -0.03121 0.98516 19 1PY 0.00701 0.03046 0.00285 1.08813 20 1PZ 0.02011 0.03544 -0.02435 -0.04795 1.07115 21 9 H 1S 0.07758 0.55216 -0.24651 -0.30667 0.70774 22 10 H 1S -0.01991 0.55286 -0.07337 0.80668 -0.10562 23 11 C 1S 0.00346 -0.00427 -0.00869 0.00407 -0.01254 24 1PX 0.00330 -0.03245 0.00863 0.00737 -0.01819 25 1PY -0.00006 0.00090 0.02250 0.01020 0.01454 26 1PZ 0.00160 -0.01398 0.00303 0.00281 -0.00979 27 12 H 1S 0.00308 0.00882 -0.03339 -0.01343 -0.01841 28 13 H 1S 0.00247 0.00897 -0.03438 -0.01420 -0.02079 29 14 C 1S 0.00421 0.01374 -0.10899 -0.04835 -0.06670 30 1PX 0.02530 0.13454 -0.39963 -0.14936 -0.22193 31 1PY 0.00144 0.01953 -0.08607 -0.01750 -0.05007 32 1PZ 0.00860 0.04805 -0.17376 -0.05809 -0.09425 33 15 H 1S 0.00015 -0.00044 -0.02489 -0.00041 -0.01252 34 16 H 1S 0.00669 0.00667 -0.01389 -0.00272 -0.01080 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S -0.00635 0.86534 23 11 C 1S -0.00851 0.00903 1.11901 24 1PX -0.05385 -0.00545 -0.01107 1.02283 25 1PY 0.00730 0.01366 -0.05838 0.00965 1.02277 26 1PZ -0.01925 -0.00214 -0.00608 -0.03902 0.00811 27 12 H 1S 0.00253 -0.00233 0.55445 0.14465 -0.39637 28 13 H 1S 0.00585 -0.00197 0.55474 -0.38353 -0.39892 29 14 C 1S 0.00531 -0.00498 0.30557 0.07364 0.49437 30 1PX 0.02224 -0.00256 0.07431 0.66169 -0.05086 31 1PY -0.00133 0.00106 -0.49428 0.05271 -0.64642 32 1PZ 0.01235 -0.00024 0.03022 0.22472 -0.02001 33 15 H 1S 0.00609 0.00681 -0.00971 -0.01901 -0.01501 34 16 H 1S 0.00105 0.00619 -0.00745 -0.01684 -0.01204 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S -0.69514 0.85614 28 13 H 1S 0.59516 -0.01059 0.86255 29 14 C 1S 0.03033 -0.00745 -0.00971 1.11901 30 1PX 0.22470 -0.01684 -0.01902 -0.01115 1.02285 31 1PY 0.02018 0.01202 0.01499 0.05837 -0.00965 32 1PZ 0.19351 0.00265 -0.01896 -0.00606 -0.03900 33 15 H 1S -0.01897 0.07692 -0.02605 0.55473 -0.38414 34 16 H 1S 0.00264 -0.02616 0.07692 0.55444 0.14399 31 32 33 34 31 1PY 1.02274 32 1PZ -0.00819 1.11572 33 15 H 1S 0.39825 0.59522 0.86255 34 16 H 1S 0.39669 -0.69509 -0.01059 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98521 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07116 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85079 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00959 9 1PY 0.00000 0.00000 0.00000 0.99304 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05069 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00953 14 1PY 0.00000 0.00000 0.00000 0.99313 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05071 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98516 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07115 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S 0.00000 0.86534 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02283 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98521 3 1PY 1.08812 4 1PZ 1.07116 5 2 H 1S 0.85079 6 3 H 1S 0.86534 7 4 C 1S 1.10056 8 1PX 1.00959 9 1PY 0.99304 10 1PZ 1.05069 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00953 14 1PY 0.99313 15 1PZ 1.05071 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98516 19 1PY 1.08813 20 1PZ 1.07115 21 9 H 1S 0.85080 22 10 H 1S 0.86534 23 11 C 1S 1.11901 24 1PX 1.02283 25 1PY 1.02277 26 1PZ 1.11572 27 12 H 1S 0.85614 28 13 H 1S 0.86255 29 14 C 1S 1.11901 30 1PX 1.02285 31 1PY 1.02274 32 1PZ 1.11572 33 15 H 1S 0.86255 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268467 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850793 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865338 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153876 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862499 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153931 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862495 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268416 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850796 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865344 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280327 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856144 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862551 0.000000 0.000000 0.000000 14 C 0.000000 4.280326 0.000000 0.000000 15 H 0.000000 0.000000 0.862552 0.000000 16 H 0.000000 0.000000 0.000000 0.856143 Mulliken charges: 1 1 C -0.268467 2 H 0.149207 3 H 0.134662 4 C -0.153876 5 H 0.137501 6 C -0.153931 7 H 0.137505 8 C -0.268416 9 H 0.149204 10 H 0.134656 11 C -0.280327 12 H 0.143856 13 H 0.137449 14 C -0.280326 15 H 0.137448 16 H 0.143857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015402 4 C -0.016376 6 C -0.016426 8 C 0.015444 11 C 0.000978 14 C 0.000978 APT charges: 1 1 C -0.219800 2 H 0.122234 3 H 0.154924 4 C -0.194292 5 H 0.154264 6 C -0.194445 7 H 0.154282 8 C -0.219685 9 H 0.122222 10 H 0.154929 11 C -0.303737 12 H 0.135699 13 H 0.150695 14 C -0.303771 15 H 0.150696 16 H 0.135709 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057359 4 C -0.040028 6 C -0.040163 8 C 0.057467 11 C -0.017344 14 C -0.017366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0002 Z= 0.1478 Tot= 0.5518 N-N= 1.440465153727D+02 E-N=-2.461430701596D+02 KE=-2.102704465343D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057654 -1.075200 2 O -0.952668 -0.971434 3 O -0.926216 -0.941259 4 O -0.805962 -0.818323 5 O -0.751842 -0.777569 6 O -0.656493 -0.680202 7 O -0.619261 -0.613088 8 O -0.588255 -0.586490 9 O -0.530476 -0.499586 10 O -0.512343 -0.489805 11 O -0.501746 -0.505153 12 O -0.462287 -0.453820 13 O -0.461048 -0.480588 14 O -0.440218 -0.447709 15 O -0.429250 -0.457709 16 O -0.327548 -0.360859 17 O -0.325330 -0.354729 18 V 0.017319 -0.260071 19 V 0.030666 -0.254564 20 V 0.098260 -0.218328 21 V 0.184947 -0.168039 22 V 0.193658 -0.188133 23 V 0.209698 -0.151705 24 V 0.210098 -0.237064 25 V 0.216293 -0.211598 26 V 0.218228 -0.178891 27 V 0.224917 -0.243704 28 V 0.229014 -0.244549 29 V 0.234956 -0.245860 30 V 0.238252 -0.189015 31 V 0.239729 -0.207081 32 V 0.244455 -0.201745 33 V 0.244616 -0.228606 34 V 0.249276 -0.209640 Total kinetic energy from orbitals=-2.102704465343D+01 Exact polarizability: 62.762 -0.004 67.157 -6.715 -0.006 33.559 Approx polarizability: 52.478 -0.005 60.150 -7.643 -0.006 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.6819 -1.9660 -0.9542 -0.1600 -0.0062 3.0653 Low frequencies --- 4.3771 145.0901 200.5233 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5134925 4.9020037 3.6312438 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 -- -948.6819 145.0901 200.5233 Red. masses -- 6.8315 2.0455 4.7263 Frc consts -- 3.6225 0.0254 0.1120 IR Inten -- 15.7317 0.5780 2.1962 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 0.09 -0.07 0.05 0.05 0.24 -0.15 0.10 2 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 3 1 0.10 -0.06 0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 4 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 5 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 6 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 7 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 8 6 0.33 0.09 0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.10 9 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 10 1 0.10 0.06 0.07 0.06 0.04 -0.14 -0.26 -0.14 -0.10 11 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 12 1 0.19 -0.05 0.08 0.20 0.21 -0.29 0.17 0.30 -0.09 13 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 14 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 0.02 0.21 0.09 15 1 0.19 0.05 0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 16 1 0.19 0.05 0.08 -0.20 0.21 0.29 -0.17 0.30 0.09 4 5 6 A A A Frequencies -- 272.3157 355.0653 406.8631 Red. masses -- 2.6565 2.7484 2.0296 Frc consts -- 0.1161 0.2042 0.1979 IR Inten -- 0.4118 0.6347 1.2559 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.16 -0.02 0.22 0.01 -0.05 0.01 -0.06 2 1 0.12 0.22 0.14 -0.02 0.47 -0.07 -0.29 -0.02 -0.13 3 1 0.03 0.06 0.35 -0.09 0.21 0.26 0.06 0.00 -0.09 4 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 0.03 0.12 5 1 -0.33 -0.04 -0.21 0.19 -0.11 0.10 0.39 -0.01 0.36 6 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 0.03 -0.12 7 1 -0.33 0.04 -0.21 0.19 0.11 0.10 -0.39 -0.01 -0.36 8 6 0.03 -0.07 0.16 -0.02 -0.22 0.01 0.05 0.01 0.06 9 1 0.13 -0.22 0.14 -0.02 -0.47 -0.07 0.28 -0.02 0.13 10 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 -0.06 0.00 0.09 11 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 -0.03 -0.02 12 1 0.20 0.00 -0.06 -0.09 -0.01 0.01 -0.18 -0.06 -0.01 13 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 -0.17 0.03 -0.01 14 6 0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 -0.03 0.02 15 1 0.03 0.01 -0.13 -0.09 0.01 0.01 0.17 0.03 0.01 16 1 0.20 0.00 -0.06 -0.09 0.01 0.01 0.18 -0.06 0.01 7 8 9 A A A Frequencies -- 467.4440 592.4173 661.9991 Red. masses -- 3.6316 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2806 IR Inten -- 3.5579 3.2328 5.9947 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 2 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 3 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 4 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 5 1 -0.25 0.07 -0.22 -0.22 0.04 0.08 -0.03 0.00 -0.01 6 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 7 1 0.25 0.07 0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 8 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 9 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 10 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 11 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 12 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.08 -0.08 13 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 14 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.30 -0.06 0.14 0.00 0.00 0.01 0.41 -0.08 0.29 16 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.07 -0.08 10 11 12 A A A Frequencies -- 712.9364 796.7780 863.1656 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7716 0.0022 9.0552 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 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 3 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 4 6 0.05 0.01 0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 5 1 -0.28 0.02 -0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 6 6 0.05 -0.01 0.03 0.07 0.02 0.03 0.01 0.00 0.00 7 1 -0.28 -0.02 -0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 8 6 0.01 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 9 1 0.29 0.16 0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 10 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 11 6 -0.03 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 -0.03 12 1 0.01 0.02 -0.02 0.03 -0.02 0.03 0.04 -0.42 0.26 13 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 -0.22 0.42 0.16 14 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 15 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 -0.22 -0.42 0.16 16 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 13 14 15 A A A Frequencies -- 897.9615 924.2080 927.0303 Red. masses -- 1.2696 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9068 26.7712 0.8793 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 2 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 3 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 4 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 5 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 6 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 7 1 0.20 0.06 0.19 -0.33 -0.02 -0.27 0.00 0.02 0.03 8 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 9 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 10 1 0.32 0.02 -0.06 0.45 0.03 0.03 -0.01 0.00 0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 12 1 -0.24 -0.01 -0.07 -0.09 0.02 -0.03 0.46 -0.02 0.13 13 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 15 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.02 0.25 16 1 -0.24 0.01 -0.07 -0.10 -0.02 -0.03 -0.46 -0.02 -0.13 16 17 18 A A A Frequencies -- 954.6977 973.5341 1035.6142 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4582 2.0762 0.7634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 2 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 3 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.08 0.27 4 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 5 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 0.03 0.07 0.00 6 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 7 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 -0.03 0.07 0.00 8 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 9 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 10 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 11 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 13 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 0.05 -0.16 14 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 0.05 0.16 16 1 -0.20 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 19 20 21 A A A Frequencies -- 1047.8458 1092.2870 1092.6720 Red. masses -- 1.4826 1.2141 1.3306 Frc consts -- 0.9591 0.8535 0.9360 IR Inten -- 10.1491 110.6862 2.7732 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 1 -0.15 -0.31 0.10 -0.35 0.06 -0.12 -0.29 0.13 -0.14 3 1 0.39 0.05 -0.28 -0.28 0.04 -0.16 -0.30 0.03 -0.08 4 6 0.01 -0.06 -0.07 0.00 -0.01 -0.03 -0.01 0.02 0.00 5 1 0.04 -0.20 0.06 0.00 -0.05 0.00 0.00 0.08 -0.04 6 6 -0.01 -0.06 0.07 0.00 0.02 -0.02 0.01 0.01 0.01 7 1 -0.04 -0.20 -0.06 0.00 0.06 0.01 0.00 0.07 0.04 8 6 -0.01 0.10 -0.04 0.05 0.02 0.04 -0.07 -0.04 -0.04 9 1 0.15 -0.31 -0.10 -0.30 -0.04 -0.10 0.35 0.14 0.16 10 1 -0.39 0.05 0.28 -0.23 -0.04 -0.14 0.34 0.03 0.11 11 6 0.03 0.00 0.01 0.05 -0.01 0.02 0.08 -0.01 0.02 12 1 -0.20 0.04 -0.05 -0.39 0.08 -0.11 -0.31 0.00 -0.06 13 1 -0.13 0.02 -0.08 -0.33 0.08 -0.17 -0.24 0.08 -0.12 14 6 -0.03 0.00 -0.01 0.04 0.01 0.02 -0.09 -0.01 -0.02 15 1 0.13 0.02 0.08 -0.28 -0.07 -0.15 0.29 0.10 0.15 16 1 0.20 0.04 0.05 -0.34 -0.08 -0.10 0.38 0.02 0.08 22 23 24 A A A Frequencies -- 1132.4230 1176.4480 1247.8518 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3245 3.2342 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 2 1 -0.07 0.04 -0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 3 1 -0.03 0.00 -0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 4 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 5 1 -0.01 0.01 -0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 6 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 7 1 0.01 0.01 0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 8 6 -0.01 0.00 0.00 0.03 -0.04 -0.02 0.05 0.00 -0.05 9 1 0.07 0.04 0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 10 1 0.03 0.00 0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.03 0.44 -0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 13 1 0.14 -0.46 -0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 14 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.14 -0.46 0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 16 1 0.03 0.44 0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 25 26 27 A A A Frequencies -- 1298.0822 1306.1360 1324.1661 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1892 0.3238 23.8816 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 2 1 0.19 0.42 -0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 3 1 0.16 0.01 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 4 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 6 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 -0.18 0.30 0.16 0.00 0.01 0.01 0.00 0.01 0.00 8 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 9 1 0.19 -0.42 -0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 10 1 0.16 -0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 -0.02 -0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 13 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 16 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 28 29 30 A A A Frequencies -- 1328.2358 1388.7111 1443.9804 Red. masses -- 1.1035 2.1697 3.9006 Frc consts -- 1.1471 2.4653 4.7919 IR Inten -- 9.6746 15.5373 1.3765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 -0.03 0.08 -0.06 2 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 0.25 -0.08 0.09 3 1 0.26 0.00 -0.42 -0.25 0.06 0.41 0.24 0.02 -0.05 4 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 -0.05 -0.21 0.04 5 1 0.06 0.17 -0.05 -0.15 -0.18 0.18 0.09 0.03 0.01 6 6 0.02 -0.03 -0.03 -0.07 -0.12 0.06 -0.05 0.21 0.04 7 1 -0.06 0.17 0.05 -0.15 0.18 0.18 0.09 -0.03 0.01 8 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 -0.03 -0.08 -0.06 9 1 -0.15 0.44 0.09 -0.01 0.32 0.01 0.25 0.08 0.09 10 1 -0.26 -0.01 0.42 -0.25 -0.06 0.41 0.24 -0.02 -0.05 11 6 0.00 0.00 0.00 0.02 0.04 0.01 0.07 0.26 0.03 12 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 -0.30 -0.06 0.12 13 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 -0.14 -0.04 -0.31 14 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.07 -0.26 0.03 15 1 0.00 0.00 0.01 -0.05 0.02 -0.08 -0.14 0.04 -0.31 16 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 -0.30 0.05 0.12 31 32 33 A A A Frequencies -- 1605.8998 1609.7240 2704.6700 Red. masses -- 8.9515 7.0483 1.0872 Frc consts -- 13.6013 10.7606 4.6858 IR Inten -- 1.6012 0.1671 0.7419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.15 0.13 -0.20 -0.19 0.20 0.00 -0.01 -0.01 2 1 -0.11 0.13 0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 3 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 4 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 5 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 6 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 7 1 -0.01 -0.03 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 8 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 9 1 -0.11 -0.14 0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 10 1 -0.05 0.09 0.04 -0.02 -0.16 0.09 -0.01 0.08 0.00 11 6 -0.01 0.39 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.05 12 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 13 1 0.11 0.00 -0.18 0.06 -0.03 0.02 0.24 0.27 -0.33 14 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 0.02 0.00 -0.05 15 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 16 1 -0.08 0.00 0.19 0.00 -0.02 -0.02 -0.06 -0.26 0.39 34 35 36 A A A Frequencies -- 2708.7064 2711.7418 2735.7954 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4432 10.0157 86.9615 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 2 1 -0.18 0.16 0.52 -0.17 0.16 0.49 -0.01 0.01 0.03 3 1 0.05 0.35 0.01 0.05 0.37 0.01 0.01 0.06 0.00 4 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 5 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 0.02 -0.02 -0.02 6 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 0.09 0.08 -0.11 -0.11 -0.10 0.14 0.02 0.02 -0.02 8 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 9 1 -0.18 -0.16 0.53 0.16 0.16 -0.48 -0.01 -0.01 0.03 10 1 0.05 -0.36 0.01 -0.05 0.37 -0.01 0.01 -0.06 0.00 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 12 1 0.00 -0.02 -0.02 -0.01 0.07 0.10 -0.06 0.27 0.39 13 1 0.03 0.04 -0.04 -0.06 -0.07 0.09 -0.24 -0.29 0.34 14 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 15 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 -0.24 0.29 0.34 16 1 0.00 0.02 -0.02 0.01 0.07 -0.10 -0.06 -0.27 0.39 37 38 39 A A A Frequencies -- 2752.0764 2758.4301 2762.5860 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.8903 90.7658 28.1731 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 2 1 -0.04 0.03 0.11 -0.02 0.04 0.07 0.10 -0.13 -0.32 3 1 0.02 0.16 0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 4 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 5 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 0.02 -0.01 -0.02 6 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 7 1 0.37 0.32 -0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 8 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 9 1 0.04 0.03 -0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 10 1 -0.02 0.16 -0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 11 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 12 1 -0.01 0.02 0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 13 1 0.01 0.01 -0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 14 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 15 1 -0.01 0.01 0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 16 1 0.01 0.02 -0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 40 41 42 A A A Frequencies -- 2763.7483 2771.6657 2774.1298 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0855 24.7746 140.8999 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.01 -0.03 0.02 0.01 0.01 -0.01 2 1 -0.07 0.07 0.20 0.09 -0.12 -0.29 -0.06 0.07 0.19 3 1 -0.01 -0.10 -0.01 0.06 0.51 0.05 -0.03 -0.26 -0.03 4 6 0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.34 0.29 0.42 -0.04 0.03 0.04 -0.04 0.03 0.05 6 6 0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.34 -0.29 0.42 -0.04 -0.03 0.04 0.04 0.03 -0.05 8 6 0.01 0.00 -0.02 -0.01 0.03 0.02 -0.01 0.01 0.01 9 1 -0.07 -0.07 0.20 0.09 0.12 -0.29 0.06 0.07 -0.19 10 1 -0.01 0.10 -0.01 0.06 -0.51 0.05 0.03 -0.26 0.03 11 6 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 12 1 -0.03 0.10 0.17 -0.04 0.12 0.20 0.07 -0.22 -0.37 13 1 0.07 0.07 -0.11 0.12 0.13 -0.18 -0.21 -0.22 0.31 14 6 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 15 1 0.07 -0.07 -0.11 0.12 -0.13 -0.18 0.21 -0.22 -0.31 16 1 -0.03 -0.10 0.16 -0.04 -0.12 0.20 -0.07 -0.22 0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.25029 466.80811 734.94486 X 0.99964 -0.00031 -0.02685 Y 0.00031 1.00000 -0.00002 Z 0.02685 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21112 0.18554 0.11785 Rotational constants (GHZ): 4.39912 3.86613 2.45561 1 imaginary frequencies ignored. Zero-point vibrational energy 339294.8 (Joules/Mol) 81.09340 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.75 288.51 391.80 510.86 585.38 (Kelvin) 672.55 852.36 952.47 1025.76 1146.38 1241.90 1291.96 1329.73 1333.79 1373.60 1400.70 1490.02 1507.61 1571.56 1572.11 1629.30 1692.64 1795.38 1867.65 1879.24 1905.18 1911.03 1998.04 2077.56 2310.53 2316.03 3891.41 3897.22 3901.59 3936.19 3959.62 3968.76 3974.74 3976.41 3987.80 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 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 0.129085D-45 -45.889123 -105.663610 Total V=0 0.357009D+14 13.552679 31.206196 Vib (Bot) 0.328861D-58 -58.482988 -134.662056 Vib (Bot) 1 0.139949D+01 0.145969 0.336107 Vib (Bot) 2 0.994176D+00 -0.002537 -0.005841 Vib (Bot) 3 0.708856D+00 -0.149442 -0.344103 Vib (Bot) 4 0.517905D+00 -0.285750 -0.657963 Vib (Bot) 5 0.435863D+00 -0.360650 -0.830428 Vib (Bot) 6 0.361620D+00 -0.441748 -1.017162 Vib (Bot) 7 0.254015D+00 -0.595140 -1.370361 Vib (V=0) 0.909524D+01 0.958814 2.207751 Vib (V=0) 1 0.198613D+01 0.298007 0.686186 Vib (V=0) 2 0.161283D+01 0.207588 0.477989 Vib (V=0) 3 0.136745D+01 0.135913 0.312951 Vib (V=0) 4 0.121988D+01 0.086317 0.198752 Vib (V=0) 5 0.116331D+01 0.065694 0.151267 Vib (V=0) 6 0.111706D+01 0.048078 0.110704 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128067 11.807812 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002452 0.000003109 -0.000003653 2 1 -0.000002127 -0.000000092 -0.000001364 3 1 -0.000001490 0.000001112 0.000000533 4 6 -0.000002702 -0.000004915 0.000002163 5 1 -0.000000409 0.000000029 -0.000000667 6 6 -0.000004302 0.000005288 0.000002701 7 1 -0.000000438 0.000000144 -0.000000251 8 6 0.000007474 0.000001136 0.000001399 9 1 -0.000000375 -0.000001296 -0.000001841 10 1 -0.000000508 -0.000000906 -0.000000107 11 6 0.000001122 0.000006992 0.000003146 12 1 0.000001016 -0.000000377 0.000001504 13 1 0.000001068 -0.000000223 -0.000001052 14 6 -0.000003020 -0.000008921 -0.000003506 15 1 0.000001275 0.000000019 0.000000103 16 1 0.000000965 -0.000001098 0.000000892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008921 RMS 0.000002764 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008225 RMS 0.000001478 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 --- -0.10196 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07164 0.08992 0.10733 Eigenvalues --- 0.11016 0.12589 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40489 0.56160 Eigenvalues --- 0.56702 0.64385 Eigenvectors required to have negative eigenvalues: R11 R4 R14 R6 D43 1 -0.59269 -0.59263 0.16021 -0.15734 0.15620 D39 D20 D2 R8 R3 1 -0.15618 0.13975 -0.13972 0.13640 0.13638 Angle between quadratic step and forces= 69.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.60737 0.00000 0.00000 0.00001 0.00001 2.60738 R4 3.99654 0.00000 0.00000 -0.00028 -0.00028 3.99626 R5 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R6 2.66660 0.00000 0.00000 0.00000 0.00000 2.66661 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.60740 -0.00001 0.00000 -0.00002 -0.00002 2.60738 R9 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05141 R10 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R11 3.99607 0.00000 0.00000 0.00020 0.00020 3.99626 R12 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R13 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R14 2.61115 -0.00001 0.00000 -0.00001 -0.00001 2.61114 R15 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R16 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 A1 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97862 A2 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A3 1.52533 0.00000 0.00000 0.00004 0.00004 1.52537 A4 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A5 1.78138 0.00000 0.00000 -0.00003 -0.00003 1.78134 A6 1.74395 0.00000 0.00000 0.00006 0.00006 1.74401 A7 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A8 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A9 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A10 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A11 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A12 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A13 2.12520 0.00000 0.00000 0.00001 0.00001 2.12521 A14 2.11110 0.00000 0.00000 0.00002 0.00002 2.11113 A15 1.74409 0.00000 0.00000 -0.00008 -0.00008 1.74401 A16 1.97860 0.00000 0.00000 0.00001 0.00001 1.97862 A17 1.52542 0.00000 0.00000 -0.00005 -0.00005 1.52537 A18 1.78132 0.00000 0.00000 0.00002 0.00002 1.78134 A19 1.57207 0.00000 0.00000 0.00002 0.00002 1.57209 A20 1.56393 0.00000 0.00000 0.00008 0.00008 1.56401 A21 1.91789 0.00000 0.00000 0.00001 0.00001 1.91790 A22 1.99327 0.00000 0.00000 -0.00002 -0.00002 1.99325 A23 2.10575 0.00000 0.00000 -0.00001 -0.00001 2.10574 A24 2.11014 0.00000 0.00000 -0.00001 -0.00001 2.11013 A25 1.91791 0.00000 0.00000 -0.00001 -0.00001 1.91790 A26 1.56407 0.00000 0.00000 -0.00007 -0.00007 1.56401 A27 1.57211 0.00000 0.00000 -0.00002 -0.00002 1.57209 A28 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A29 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A30 1.99323 0.00000 0.00000 0.00001 0.00001 1.99325 D1 2.73955 0.00000 0.00000 -0.00002 -0.00002 2.73953 D2 -0.58421 0.00000 0.00000 -0.00004 -0.00004 -0.58425 D3 0.01212 0.00000 0.00000 0.00007 0.00007 0.01219 D4 2.97155 0.00000 0.00000 0.00005 0.00005 2.97159 D5 -1.91878 0.00000 0.00000 0.00006 0.00006 -1.91871 D6 1.04065 0.00000 0.00000 0.00004 0.00004 1.04069 D7 -2.92185 0.00000 0.00000 0.00006 0.00006 -2.92179 D8 -0.92858 0.00000 0.00000 0.00004 0.00004 -0.92854 D9 1.21702 0.00000 0.00000 0.00006 0.00006 1.21709 D10 -0.94359 0.00000 0.00000 0.00005 0.00005 -0.94354 D11 1.04968 0.00000 0.00000 0.00003 0.00003 1.04971 D12 -3.08790 0.00000 0.00000 0.00005 0.00005 -3.08785 D13 1.23543 0.00000 0.00000 0.00006 0.00006 1.23549 D14 -3.05448 0.00000 0.00000 0.00004 0.00004 -3.05445 D15 -0.90889 0.00000 0.00000 0.00006 0.00006 -0.90882 D16 -2.96263 0.00000 0.00000 0.00002 0.00002 -2.96261 D17 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.96261 0.00000 0.00000 0.00000 0.00000 2.96261 D20 0.58434 0.00000 0.00000 -0.00009 -0.00009 0.58425 D21 -2.97163 0.00000 0.00000 0.00004 0.00004 -2.97159 D22 -1.04071 0.00000 0.00000 0.00002 0.00002 -1.04069 D23 -2.73945 0.00000 0.00000 -0.00008 -0.00008 -2.73953 D24 -0.01224 0.00000 0.00000 0.00005 0.00005 -0.01219 D25 1.91869 0.00000 0.00000 0.00003 0.00003 1.91871 D26 0.90872 0.00000 0.00000 0.00010 0.00010 0.90882 D27 3.05436 0.00000 0.00000 0.00009 0.00009 3.05445 D28 -1.23559 0.00000 0.00000 0.00010 0.00010 -1.23549 D29 -1.21719 0.00000 0.00000 0.00011 0.00011 -1.21709 D30 0.92844 0.00000 0.00000 0.00010 0.00010 0.92854 D31 2.92167 0.00000 0.00000 0.00011 0.00011 2.92179 D32 3.08775 0.00000 0.00000 0.00010 0.00010 3.08785 D33 -1.04980 0.00000 0.00000 0.00009 0.00009 -1.04971 D34 0.94343 0.00000 0.00000 0.00011 0.00011 0.94354 D35 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D36 -1.78041 0.00000 0.00000 -0.00002 -0.00002 -1.78043 D37 1.78861 0.00000 0.00000 -0.00014 -0.00014 1.78847 D38 -1.78834 0.00000 0.00000 -0.00012 -0.00012 -1.78847 D39 2.71433 0.00000 0.00000 -0.00004 -0.00004 2.71429 D40 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D41 1.78043 0.00000 0.00000 0.00000 0.00000 1.78043 D42 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D43 -2.71425 0.00000 0.00000 -0.00004 -0.00004 -2.71429 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000207 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-1.507439D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1149 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1146 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3675 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.766 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.395 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9586 -DE/DX = 0.0 ! ! A5 A(3,1,11) 102.0654 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.9208 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1406 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.714 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3414 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3417 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7134 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1407 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7651 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9573 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9288 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3655 -DE/DX = 0.0 ! ! A17 A(9,8,14) 87.4004 -DE/DX = 0.0 ! ! A18 A(10,8,14) 102.0623 -DE/DX = 0.0 ! ! A19 A(1,11,12) 90.073 -DE/DX = 0.0 ! ! A20 A(1,11,13) 89.6067 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.8869 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.206 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.6506 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.9019 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.8882 -DE/DX = 0.0 ! ! A26 A(8,14,15) 89.6148 -DE/DX = 0.0 ! ! A27 A(8,14,16) 90.0753 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.9002 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.6496 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2039 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 156.9648 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.4726 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.6946 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 170.2571 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) -109.938 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) 59.6246 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -167.4095 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -53.2034 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 69.7302 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) -54.0636 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) 60.1424 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -176.9239 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) 70.7849 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) -175.009 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -52.0753 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.7462 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.0014 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0003 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.745 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 33.4803 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -170.262 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -59.6282 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -156.9588 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -0.7012 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 109.9327 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 52.0661 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) 175.0017 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) -70.7944 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -69.7399 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 53.1957 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 167.3996 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 176.9152 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -60.1492 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) 54.0547 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) 0.0059 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) -102.0099 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) 102.4796 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -102.4646 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 155.5197 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0091 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 102.0112 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0046 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 11:47:26 2017.