Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7084. 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 03-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 1\Da step 2 pm6 opt mo v er.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.13355 -0.88829 -0.28115 H -1.63637 -1.52081 -1.01139 C -0.11429 -1.42869 0.51113 H 0.15881 -2.47067 0.40389 H 0.0805 -1.03478 1.50438 C -0.61032 1.34397 0.50174 H -0.67127 2.41408 0.36668 H -0.27586 1.04907 1.48995 C -1.37165 0.48386 -0.28949 H -2.0531 0.89988 -1.03145 C 1.53504 -0.47662 -0.24769 H 2.18891 -0.91959 0.49478 H 1.49788 -1.02487 -1.18251 C 1.33025 0.90839 -0.25377 H 1.10953 1.42022 -1.18101 H 1.788 1.53168 0.5021 Add virtual bond connecting atoms C11 and C3 Dist= 3.87D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.02D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.3927 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0825 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0861 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.05 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0803 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0842 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.3948 calculate D2E/DX2 analytically ! ! R10 R(6,14) 2.1275 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.084 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.4001 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0814 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.443 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 119.2919 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 120.554 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.9558 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.549 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.3657 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.2319 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 101.9701 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 91.4777 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 113.6278 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 120.6046 calculate D2E/DX2 analytically ! ! A12 A(7,6,14) 102.1143 calculate D2E/DX2 analytically ! ! A13 A(8,6,9) 121.1802 calculate D2E/DX2 analytically ! ! A14 A(8,6,14) 89.2328 calculate D2E/DX2 analytically ! ! A15 A(9,6,14) 99.7981 calculate D2E/DX2 analytically ! ! A16 A(1,9,6) 120.72 calculate D2E/DX2 analytically ! ! A17 A(1,9,10) 119.146 calculate D2E/DX2 analytically ! ! A18 A(6,9,10) 119.4764 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 92.4063 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 93.2519 calculate D2E/DX2 analytically ! ! A21 A(3,11,14) 110.0812 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.8624 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 119.6996 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 119.4327 calculate D2E/DX2 analytically ! ! A25 A(6,14,11) 109.5362 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 91.227 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 91.1392 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.1031 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.347 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.3783 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.8078 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -151.1271 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 110.2934 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,4) -171.0783 calculate D2E/DX2 analytically ! ! D5 D(9,1,3,5) 38.6024 calculate D2E/DX2 analytically ! ! D6 D(9,1,3,11) -59.977 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,6) -171.0146 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,10) -0.3565 calculate D2E/DX2 analytically ! ! D9 D(3,1,9,6) -0.7296 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 169.9285 calculate D2E/DX2 analytically ! ! D11 D(1,3,11,12) 175.5619 calculate D2E/DX2 analytically ! ! D12 D(1,3,11,13) -70.3627 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,14) 52.6499 calculate D2E/DX2 analytically ! ! D14 D(4,3,11,12) -60.1567 calculate D2E/DX2 analytically ! ! D15 D(4,3,11,13) 53.9187 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,14) 176.9313 calculate D2E/DX2 analytically ! ! D17 D(5,3,11,12) 53.9744 calculate D2E/DX2 analytically ! ! D18 D(5,3,11,13) 168.0498 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,14) -68.9376 calculate D2E/DX2 analytically ! ! D20 D(7,6,9,1) 168.975 calculate D2E/DX2 analytically ! ! D21 D(7,6,9,10) -1.6526 calculate D2E/DX2 analytically ! ! D22 D(8,6,9,1) -36.5717 calculate D2E/DX2 analytically ! ! D23 D(8,6,9,10) 152.8008 calculate D2E/DX2 analytically ! ! D24 D(14,6,9,1) 58.5128 calculate D2E/DX2 analytically ! ! D25 D(14,6,9,10) -112.1147 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,11) -175.4214 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,15) -52.7434 calculate D2E/DX2 analytically ! ! D28 D(7,6,14,16) 61.6728 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,11) 70.5568 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,15) -166.7652 calculate D2E/DX2 analytically ! ! D31 D(8,6,14,16) -52.349 calculate D2E/DX2 analytically ! ! D32 D(9,6,14,11) -50.9856 calculate D2E/DX2 analytically ! ! D33 D(9,6,14,15) 71.6924 calculate D2E/DX2 analytically ! ! D34 D(9,6,14,16) -173.8914 calculate D2E/DX2 analytically ! ! D35 D(3,11,14,6) -0.8806 calculate D2E/DX2 analytically ! ! D36 D(3,11,14,15) -104.2941 calculate D2E/DX2 analytically ! ! D37 D(3,11,14,16) 102.5449 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,6) -105.9495 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 150.637 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -2.524 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,6) 105.118 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 1.7045 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -151.4565 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 -1.133545 -0.888285 -0.281150 2 1 0 -1.636365 -1.520805 -1.011385 3 6 0 -0.114285 -1.428686 0.511127 4 1 0 0.158805 -2.470674 0.403886 5 1 0 0.080495 -1.034779 1.504380 6 6 0 -0.610316 1.343966 0.501740 7 1 0 -0.671265 2.414077 0.366683 8 1 0 -0.275858 1.049069 1.489952 9 6 0 -1.371646 0.483864 -0.289493 10 1 0 -2.053097 0.899884 -1.031451 11 6 0 1.535037 -0.476619 -0.247692 12 1 0 2.188908 -0.919593 0.494784 13 1 0 1.497878 -1.024873 -1.182513 14 6 0 1.330250 0.908394 -0.253769 15 1 0 1.109534 1.420215 -1.181005 16 1 0 1.787996 1.531681 0.502095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089106 0.000000 3 C 1.399510 2.154822 0.000000 4 H 2.154854 2.475455 1.082505 0.000000 5 H 2.164133 3.084299 1.086119 1.810805 0.000000 6 C 2.422732 3.398417 2.816688 3.892634 2.672253 7 H 3.396908 4.279461 3.885604 4.954916 3.708653 8 H 2.761480 3.835612 2.668984 3.709051 2.114147 9 C 1.392679 2.147068 2.424829 3.398875 2.762783 10 H 2.146177 2.456380 3.400114 4.279412 3.837392 11 C 2.700355 3.425105 2.050000 2.508949 2.344566 12 H 3.412001 4.154842 2.358843 2.556449 2.340504 13 H 2.784870 3.177847 2.372878 2.529846 3.037839 14 C 3.049441 3.908426 2.851963 3.636330 2.903256 15 H 3.342202 4.027199 3.532319 4.307526 3.781165 16 H 3.873643 4.830584 3.518882 4.322355 3.241427 6 7 8 9 10 6 C 0.000000 7 H 1.080321 0.000000 8 H 1.084154 1.811443 0.000000 9 C 1.394793 2.155649 2.164863 0.000000 10 H 2.151627 2.481334 3.088415 1.089931 0.000000 11 C 2.911824 3.688001 2.937086 3.061549 3.922212 12 H 3.599917 4.394355 3.307727 3.906703 4.861532 13 H 3.590625 4.351042 3.819613 3.362728 4.041897 14 C 2.127513 2.580330 2.374855 2.735278 3.471584 15 H 2.407349 2.560145 3.031678 2.797821 3.208636 16 H 2.405647 2.616281 2.338433 3.421676 4.183889 11 12 13 14 15 11 C 0.000000 12 H 1.083994 0.000000 13 H 1.084368 1.817122 0.000000 14 C 1.400084 2.153871 2.151322 0.000000 15 H 2.156410 3.073763 2.475736 1.081870 0.000000 16 H 2.158573 2.483853 3.075393 1.081364 1.818120 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 1.133545 0.888286 -0.281150 2 1 0 1.636364 1.520806 -1.011385 3 6 0 0.114284 1.428686 0.511127 4 1 0 -0.158806 2.470674 0.403886 5 1 0 -0.080496 1.034779 1.504380 6 6 0 0.610317 -1.343966 0.501740 7 1 0 0.671266 -2.414076 0.366683 8 1 0 0.275859 -1.049069 1.489952 9 6 0 1.371646 -0.483863 -0.289493 10 1 0 2.053098 -0.899883 -1.031451 11 6 0 -1.535037 0.476618 -0.247692 12 1 0 -2.188909 0.919592 0.494784 13 1 0 -1.497879 1.024872 -1.182513 14 6 0 -1.330249 -0.908395 -0.253769 15 1 0 -1.109533 -1.420216 -1.181005 16 1 0 -1.787995 -1.531682 0.502095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4142789 3.8564280 2.4540747 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.142088677507 1.678616865927 -0.531296666585 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 3.092280078890 2.873906990203 -1.911240829233 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 C3 Shell 3 SP 6 bf 6 - 9 0.215965827440 2.699825641542 0.965889884799 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 H4 Shell 4 S 6 bf 10 - 10 -0.300100623405 4.668897296199 0.763233764583 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 H5 Shell 5 S 6 bf 11 - 11 -0.152114597306 1.955449076387 2.842866035466 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 1.153331607549 -2.539726756988 0.948151025590 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 1.268509697639 -4.561943412023 0.692930283261 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 17 - 17 0.521297261617 -1.982452555886 2.815601066821 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 18 - 21 2.592035862290 -0.914368696810 -0.547062651711 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 22 - 22 3.879792080908 -1.700531816268 -1.949160073815 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 -2.900800014772 0.900677944999 -0.468070209631 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 -4.136437616166 1.737776772849 0.935006090610 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -2.830580281864 1.936727896955 -2.234625882901 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 -2.513807152291 -1.716617091198 -0.479554075340 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.096713798583 -2.683818368523 -2.231776175893 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -3.378821048072 -2.894459324723 0.948821878367 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9015335086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112093689354 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.39D-03 Max=3.68D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.24D-04 Max=6.91D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.50D-04 Max=1.45D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.13D-05 Max=1.34D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.91D-06 Max=1.54D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.65D-07 Max=6.26D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 47 RMS=1.64D-07 Max=1.80D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=2.56D-08 Max=1.95D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.79D-09 Max=3.26D-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 -- -1.05370 -0.95037 -0.92073 -0.80677 -0.75120 Alpha occ. eigenvalues -- -0.65522 -0.61743 -0.58700 -0.52714 -0.51068 Alpha occ. eigenvalues -- -0.49872 -0.46546 -0.46065 -0.44009 -0.42986 Alpha occ. eigenvalues -- -0.33007 -0.32010 Alpha virt. eigenvalues -- 0.01723 0.03036 0.09977 0.18841 0.19113 Alpha virt. eigenvalues -- 0.20490 0.21032 0.21644 0.21684 0.22651 Alpha virt. eigenvalues -- 0.22989 0.23425 0.23960 0.24004 0.24330 Alpha virt. eigenvalues -- 0.24366 0.24926 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05370 -0.95037 -0.92073 -0.80677 -0.75120 1 1 C 1S 0.43011 -0.28137 0.29777 -0.26813 -0.17698 2 1PX -0.07372 -0.04241 -0.11140 -0.18291 0.01267 3 1PY -0.08915 0.08506 0.18238 0.17097 -0.12665 4 1PZ 0.05595 -0.00242 0.06233 0.17354 -0.01787 5 2 H 1S 0.14239 -0.11378 0.14283 -0.17853 -0.11401 6 3 C 1S 0.35241 -0.03520 0.47316 0.37029 -0.05529 7 1PX 0.05852 -0.12357 0.06054 -0.06537 -0.16974 8 1PY -0.08770 0.01673 0.02606 0.07382 -0.00634 9 1PZ -0.05692 0.02588 -0.05286 0.12030 0.03587 10 4 H 1S 0.12420 0.00754 0.23050 0.21632 -0.00052 11 5 H 1S 0.16129 0.00906 0.17738 0.23618 0.01433 12 6 C 1S 0.34022 -0.11416 -0.46526 0.38042 0.03669 13 1PX 0.02745 -0.11058 -0.04804 -0.03329 0.15668 14 1PY 0.10430 -0.05719 0.00689 -0.09135 0.04634 15 1PZ -0.05557 0.03701 0.05166 0.11529 -0.05059 16 7 H 1S 0.11821 -0.02946 -0.22808 0.22053 -0.00655 17 8 H 1S 0.15640 -0.02008 -0.17837 0.23861 -0.03438 18 9 C 1S 0.42703 -0.32401 -0.26293 -0.25654 0.18759 19 1PX -0.09695 -0.00271 0.04569 -0.11359 0.04028 20 1PY 0.06145 -0.06138 0.21926 -0.23299 -0.11467 21 1PZ 0.05648 -0.01305 -0.06108 0.17354 0.00041 22 10 H 1S 0.14102 -0.13352 -0.12708 -0.17235 0.12620 23 11 C 1S 0.27573 0.51426 0.08099 -0.11937 0.41210 24 1PX 0.05472 -0.02712 0.02611 0.05013 -0.08897 25 1PY -0.05000 -0.13740 0.10616 0.09917 0.26117 26 1PZ 0.01204 -0.00661 0.01425 0.06413 -0.00828 27 12 H 1S 0.11221 0.22065 0.06151 -0.01868 0.28818 28 13 H 1S 0.11852 0.20687 0.06491 -0.05665 0.27202 29 14 C 1S 0.26745 0.49410 -0.16842 -0.14286 -0.41162 30 1PX 0.03414 -0.07015 -0.03761 0.07307 -0.00225 31 1PY 0.06849 0.13650 0.06819 -0.06496 0.27780 32 1PZ 0.01134 -0.00657 -0.00886 0.06022 0.00491 33 15 H 1S 0.11463 0.19313 -0.10110 -0.06886 -0.27266 34 16 H 1S 0.10846 0.20662 -0.09911 -0.03301 -0.28984 6 7 8 9 10 O O O O O Eigenvalues -- -0.65522 -0.61743 -0.58700 -0.52714 -0.51068 1 1 C 1S 0.28531 0.00090 0.02791 -0.02572 -0.01300 2 1PX 0.04086 0.08943 0.21661 0.25095 0.10096 3 1PY 0.18768 0.31276 0.00125 -0.24610 0.09609 4 1PZ -0.11604 -0.23110 -0.12216 -0.14359 -0.04947 5 2 H 1S 0.26681 0.24745 0.13709 0.03803 0.09433 6 3 C 1S -0.23582 0.06081 -0.01415 -0.00338 0.03168 7 1PX 0.16092 -0.04777 -0.09291 -0.23290 0.00873 8 1PY -0.08696 0.34433 0.07427 0.01794 -0.03320 9 1PZ -0.25746 -0.14547 0.16549 0.32023 0.15624 10 4 H 1S -0.17948 0.26575 0.04721 0.03679 -0.02730 11 5 H 1S -0.24676 -0.13969 0.10571 0.23921 0.13065 12 6 C 1S 0.23809 0.05454 -0.00503 -0.00423 0.01705 13 1PX -0.12550 0.06721 -0.06368 -0.21493 -0.00266 14 1PY -0.14853 -0.33338 -0.10684 -0.08648 -0.10773 15 1PZ 0.24765 -0.15803 0.16599 0.32572 0.10979 16 7 H 1S 0.18765 0.25927 0.05360 0.02798 0.07096 17 8 H 1S 0.24145 -0.14564 0.11062 0.24577 0.06878 18 9 C 1S -0.28384 0.00780 0.01766 -0.01942 -0.03084 19 1PX -0.09998 0.19038 0.19555 0.15359 0.16200 20 1PY 0.15618 -0.26512 0.07804 0.31529 -0.05023 21 1PZ 0.11165 -0.23953 -0.11667 -0.14265 -0.10244 22 10 H 1S -0.26112 0.25468 0.12487 0.04423 0.12490 23 11 C 1S 0.14009 0.00047 -0.00141 -0.01810 0.03181 24 1PX -0.04977 -0.02343 -0.21101 0.06731 0.21169 25 1PY 0.07833 0.09700 0.00924 0.18477 -0.53093 26 1PZ -0.06412 -0.12891 0.42581 -0.22191 -0.00895 27 12 H 1S 0.07095 -0.01944 0.28474 -0.07949 -0.24083 28 13 H 1S 0.12833 0.11149 -0.24397 0.19084 -0.17294 29 14 C 1S -0.13766 0.01449 -0.00345 -0.01806 0.02561 30 1PX 0.02124 0.00434 -0.19419 0.12273 0.04364 31 1PY 0.09442 -0.10651 -0.07144 -0.15464 0.57034 32 1PZ 0.04015 -0.13094 0.42653 -0.23338 -0.02503 33 15 H 1S -0.11550 0.12087 -0.24572 0.19830 -0.16340 34 16 H 1S -0.08080 -0.01142 0.28246 -0.08548 -0.25347 11 12 13 14 15 O O O O O Eigenvalues -- -0.49872 -0.46546 -0.46065 -0.44009 -0.42986 1 1 C 1S -0.07062 -0.03431 -0.05338 0.04317 -0.01828 2 1PX 0.14893 -0.25279 -0.20405 0.12069 -0.16934 3 1PY 0.04810 -0.27742 -0.01089 -0.34040 -0.02101 4 1PZ -0.17971 -0.23714 0.24470 0.23264 0.14612 5 2 H 1S 0.12307 -0.11654 -0.24336 -0.22285 -0.17333 6 3 C 1S -0.04492 0.02281 0.05567 0.00326 0.01852 7 1PX -0.15211 -0.31135 0.17088 0.06292 0.09926 8 1PY 0.46083 0.03455 -0.01917 0.34870 0.05743 9 1PZ -0.11362 -0.27161 -0.23279 -0.02093 -0.25685 10 4 H 1S 0.34598 0.12359 0.00175 0.26657 0.05634 11 5 H 1S -0.18394 -0.14380 -0.14971 -0.14956 -0.19272 12 6 C 1S 0.05090 0.00047 -0.05945 0.00215 -0.01815 13 1PX 0.01713 -0.30417 -0.05021 0.14629 -0.10519 14 1PY 0.48443 -0.11795 -0.01635 -0.30541 0.02370 15 1PZ 0.16914 -0.14545 0.31632 -0.02173 0.25343 16 7 H 1S -0.34883 0.09352 -0.05595 0.25874 -0.06042 17 8 H 1S 0.21536 -0.05523 0.19828 -0.14296 0.18845 18 9 C 1S 0.06525 -0.00643 0.05747 0.04586 0.02013 19 1PX -0.09322 -0.24619 0.30786 0.01168 0.16374 20 1PY -0.04140 0.18194 -0.02369 0.36005 0.02693 21 1PZ 0.18281 -0.28919 -0.16012 0.21538 -0.14383 22 10 H 1S -0.08798 -0.02661 0.28381 -0.20416 0.17617 23 11 C 1S -0.02025 -0.00352 0.00142 -0.00135 -0.00135 24 1PX 0.02712 0.32079 0.08014 -0.17194 -0.15032 25 1PY -0.08162 0.01933 0.02196 -0.16365 -0.02668 26 1PZ -0.05967 0.13227 -0.30839 -0.07402 0.36769 27 12 H 1S -0.07652 -0.07237 -0.20755 -0.01637 0.27175 28 13 H 1S 0.00525 -0.05879 0.22159 -0.02437 -0.27553 29 14 C 1S 0.03008 -0.00291 -0.00007 0.00441 0.00133 30 1PX -0.00723 0.24700 -0.17282 -0.20857 0.14064 31 1PY 0.07666 0.06406 -0.03429 0.10618 0.02453 32 1PZ 0.04739 0.22791 0.25122 -0.05458 -0.36269 33 15 H 1S -0.05163 -0.12398 -0.19083 -0.03782 0.26868 34 16 H 1S 0.00874 0.01924 0.22048 -0.01077 -0.26827 16 17 18 19 20 O O V V V Eigenvalues -- -0.33007 -0.32010 0.01723 0.03036 0.09977 1 1 C 1S 0.00650 0.00297 -0.00554 0.01504 -0.05276 2 1PX 0.10449 0.36931 -0.27870 0.27327 -0.28690 3 1PY 0.00570 0.10588 -0.09281 0.04266 -0.05281 4 1PZ 0.02438 0.40024 -0.27417 0.24535 -0.30916 5 2 H 1S 0.04412 -0.03628 -0.03104 -0.02516 -0.00565 6 3 C 1S 0.02838 -0.07146 -0.08364 -0.05735 -0.06586 7 1PX -0.34202 0.25230 0.40700 0.15833 0.34850 8 1PY -0.17245 0.15867 0.20153 0.09723 0.16906 9 1PZ -0.23415 0.09611 0.24428 0.09664 0.18084 10 4 H 1S -0.03503 0.02963 0.00952 -0.00118 -0.02241 11 5 H 1S -0.06722 -0.07981 0.03681 -0.07130 0.02115 12 6 C 1S -0.06782 0.00933 -0.09237 -0.00999 0.05048 13 1PX 0.39633 -0.31430 0.48531 0.17179 -0.34155 14 1PY -0.08890 0.03877 -0.07836 -0.01116 0.04569 15 1PZ 0.15709 -0.20885 0.25703 0.09560 -0.16046 16 7 H 1S 0.04290 -0.02235 0.00508 -0.00043 0.02256 17 8 H 1S -0.06441 -0.07546 -0.01688 0.07408 -0.02144 18 9 C 1S 0.00175 0.00435 0.00074 -0.01537 0.05022 19 1PX 0.35903 0.16940 -0.07226 -0.40541 0.28657 20 1PY 0.02072 0.02679 0.02461 -0.04235 0.04638 21 1PZ 0.39078 0.09857 -0.07306 -0.36763 0.29620 22 10 H 1S -0.05106 0.03732 -0.04059 -0.00153 0.00003 23 11 C 1S 0.04064 0.07253 0.02510 0.10103 0.07504 24 1PX 0.45623 0.17258 0.06377 0.48751 0.34901 25 1PY 0.12623 0.11866 0.03141 0.17027 0.12546 26 1PZ 0.20096 0.06348 0.03197 0.20934 0.15490 27 12 H 1S -0.04913 0.04404 0.06698 -0.02539 0.00150 28 13 H 1S -0.05448 0.06304 0.05591 -0.01359 -0.00181 29 14 C 1S 0.05648 0.04986 0.07942 -0.05102 -0.05990 30 1PX 0.07988 0.52918 0.42609 -0.34234 -0.34008 31 1PY -0.06566 0.00536 -0.01401 0.00303 0.01209 32 1PZ 0.00741 0.21429 0.17173 -0.13430 -0.13893 33 15 H 1S 0.07496 -0.03267 0.03133 0.04356 0.00725 34 16 H 1S 0.04910 -0.03369 0.03067 0.05524 0.00388 21 22 23 24 25 V V V V V Eigenvalues -- 0.18841 0.19113 0.20490 0.21032 0.21644 1 1 C 1S -0.06199 0.12317 0.01512 0.01306 -0.23271 2 1PX -0.23379 -0.29299 0.00894 0.00102 0.05558 3 1PY 0.52839 -0.06103 -0.05596 0.01413 -0.12964 4 1PZ 0.11610 0.27860 -0.00960 0.00341 -0.03437 5 2 H 1S -0.08605 0.29762 0.01279 -0.01456 0.20111 6 3 C 1S -0.09306 -0.16507 0.02489 -0.01288 0.12427 7 1PX -0.24038 -0.21712 0.00621 -0.01220 0.15424 8 1PY 0.23296 0.04804 -0.00101 0.03307 -0.37163 9 1PZ 0.11068 0.29977 -0.00922 -0.02195 0.13099 10 4 H 1S -0.23495 0.07469 -0.02447 -0.02793 0.30563 11 5 H 1S 0.03613 -0.17821 -0.00332 0.03923 -0.31785 12 6 C 1S 0.03778 -0.17748 -0.02459 -0.01629 0.13829 13 1PX 0.08347 -0.21681 -0.00615 -0.00452 0.04047 14 1PY 0.23256 -0.20676 -0.01871 -0.03203 0.38951 15 1PZ -0.00879 0.30142 0.00726 -0.01319 0.10558 16 7 H 1S 0.23247 -0.01030 0.00721 -0.02019 0.28407 17 8 H 1S -0.08448 -0.14907 0.01080 0.02954 -0.29393 18 9 C 1S 0.10232 0.07956 -0.00855 0.02004 -0.24147 19 1PX -0.05464 -0.27616 0.00809 -0.00162 0.01356 20 1PY 0.52886 -0.22599 -0.05982 -0.01169 0.17209 21 1PZ -0.01574 0.29904 0.01088 0.00627 -0.03867 22 10 H 1S 0.17015 0.25884 -0.01628 -0.01313 0.21123 23 11 C 1S -0.01883 0.00463 -0.24124 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0.08833 -0.42683 -0.05772 28 13 H 1S 0.00703 0.05646 0.11183 -0.28179 -0.00216 29 14 C 1S 0.00950 0.08945 -0.10186 -0.43175 0.06397 30 1PX -0.01947 -0.04804 0.01279 0.14206 0.00773 31 1PY 0.01037 -0.00297 0.08455 0.03433 -0.00024 32 1PZ -0.01170 0.02090 0.02164 -0.06228 -0.05430 33 15 H 1S -0.01127 -0.03935 0.11207 0.24658 -0.08026 34 16 H 1S 0.00395 -0.09183 0.08705 0.41076 -0.00367 31 32 33 34 V V V V Eigenvalues -- 0.24004 0.24330 0.24366 0.24926 1 1 C 1S 0.33180 0.03213 0.02423 0.08254 2 1PX 0.01080 0.01308 0.04582 0.18339 3 1PY -0.01623 -0.03395 0.04529 0.07914 4 1PZ -0.03521 -0.00183 -0.04690 -0.25069 5 2 H 1S -0.23464 -0.01285 -0.08048 -0.28666 6 3 C 1S 0.03303 0.05188 0.11188 0.29622 7 1PX -0.13019 -0.02660 -0.04325 -0.00108 8 1PY 0.09264 0.03564 -0.02721 -0.07015 9 1PZ 0.15191 0.00613 0.07079 0.17519 10 4 H 1S -0.10012 -0.07168 -0.05663 -0.10831 11 5 H 1S -0.12222 -0.03356 -0.14599 -0.36661 12 6 C 1S -0.18243 0.01373 0.09540 -0.32526 13 1PX -0.11266 -0.01676 -0.04732 0.03633 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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 0.86631 17 8 H 1S 0.00000 0.85242 18 9 C 1S 0.00000 0.00000 1.09975 19 1PX 0.00000 0.00000 0.00000 1.01791 20 1PY 0.00000 0.00000 0.00000 0.00000 0.98527 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.04738 22 10 H 1S 0.00000 0.86280 23 11 C 1S 0.00000 0.00000 1.11886 24 1PX 0.00000 0.00000 0.00000 1.02380 25 1PY 0.00000 0.00000 0.00000 0.00000 1.01473 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 1.11439 27 12 H 1S 0.00000 0.86380 28 13 H 1S 0.00000 0.00000 0.85809 29 14 C 1S 0.00000 0.00000 0.00000 1.12126 30 1PX 0.00000 0.00000 0.00000 0.00000 1.01722 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 1.02260 32 1PZ 0.00000 1.11495 33 15 H 1S 0.00000 0.00000 0.85770 34 16 H 1S 0.00000 0.00000 0.00000 0.86412 Gross orbital populations: 1 1 1 C 1S 1.10065 2 1PX 1.00256 3 1PY 1.00701 4 1PZ 1.05398 5 2 H 1S 0.86194 6 3 C 1S 1.12383 7 1PX 0.98058 8 1PY 1.08188 9 1PZ 1.07121 10 4 H 1S 0.86778 11 5 H 1S 0.85347 12 6 C 1S 1.12491 13 1PX 0.99025 14 1PY 1.08098 15 1PZ 1.07560 16 7 H 1S 0.86631 17 8 H 1S 0.85242 18 9 C 1S 1.09975 19 1PX 1.01791 20 1PY 0.98527 21 1PZ 1.04738 22 10 H 1S 0.86280 23 11 C 1S 1.11886 24 1PX 1.02380 25 1PY 1.01473 26 1PZ 1.11439 27 12 H 1S 0.86380 28 13 H 1S 0.85809 29 14 C 1S 1.12126 30 1PX 1.01722 31 1PY 1.02260 32 1PZ 1.11495 33 15 H 1S 0.85770 34 16 H 1S 0.86412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164198 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861941 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.257498 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867778 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853474 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271740 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 0.866312 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852417 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.150313 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862801 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.271780 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863803 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 C 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.858091 0.000000 0.000000 0.000000 14 C 0.000000 4.276034 0.000000 0.000000 15 H 0.000000 0.000000 0.857699 0.000000 16 H 0.000000 0.000000 0.000000 0.864122 Mulliken charges: 1 1 C -0.164198 2 H 0.138059 3 C -0.257498 4 H 0.132222 5 H 0.146526 6 C -0.271740 7 H 0.133688 8 H 0.147583 9 C -0.150313 10 H 0.137199 11 C -0.271780 12 H 0.136197 13 H 0.141909 14 C -0.276034 15 H 0.142301 16 H 0.135878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026139 3 C 0.021250 6 C 0.009532 9 C -0.013114 11 C 0.006326 14 C 0.002145 APT charges: 1 1 C -0.164198 2 H 0.138059 3 C -0.257498 4 H 0.132222 5 H 0.146526 6 C -0.271740 7 H 0.133688 8 H 0.147583 9 C -0.150313 10 H 0.137199 11 C -0.271780 12 H 0.136197 13 H 0.141909 14 C -0.276034 15 H 0.142301 16 H 0.135878 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.026139 3 C 0.021250 6 C 0.009532 9 C -0.013114 11 C 0.006326 14 C 0.002145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6013 Y= -0.0497 Z= 0.1355 Tot= 0.6184 N-N= 1.439015335086D+02 E-N=-2.459145004098D+02 KE=-2.101400742019D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.053698 -1.072087 2 O -0.950368 -0.970055 3 O -0.920728 -0.938310 4 O -0.806769 -0.819444 5 O -0.751197 -0.777116 6 O -0.655215 -0.679839 7 O -0.617431 -0.612066 8 O -0.587002 -0.585972 9 O -0.527138 -0.498726 10 O -0.510684 -0.489629 11 O -0.498719 -0.505291 12 O -0.465460 -0.457608 13 O -0.460652 -0.478738 14 O -0.440091 -0.447083 15 O -0.429863 -0.456774 16 O -0.330075 -0.362759 17 O -0.320097 -0.355506 18 V 0.017227 -0.260542 19 V 0.030355 -0.254390 20 V 0.099771 -0.218206 21 V 0.188406 -0.162894 22 V 0.191135 -0.181451 23 V 0.204900 -0.151989 24 V 0.210324 -0.236248 25 V 0.216445 -0.219545 26 V 0.216840 -0.188909 27 V 0.226508 -0.241682 28 V 0.229887 -0.243592 29 V 0.234254 -0.247153 30 V 0.239600 -0.194801 31 V 0.240043 -0.198408 32 V 0.243296 -0.204728 33 V 0.243664 -0.226793 34 V 0.249262 -0.211400 Total kinetic energy from orbitals=-2.101400742019D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.496 -0.368 60.095 -3.855 -0.964 24.612 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 0.000189984 -0.000146979 0.000137035 2 1 -0.000012152 0.000008317 -0.000024739 3 6 0.014233169 0.008357282 -0.006742354 4 1 0.000035533 0.000009578 -0.000007774 5 1 -0.000029227 0.000017174 0.000039440 6 6 0.017340156 -0.004038066 -0.006738285 7 1 -0.000057138 0.000063670 0.000015584 8 1 -0.000016699 0.000033733 -0.000033098 9 6 0.000038280 0.000178307 0.000004179 10 1 -0.000004795 -0.000011194 0.000014951 11 6 -0.014484949 -0.008158915 0.006649669 12 1 0.000039728 -0.000002414 -0.000014702 13 1 0.000021584 -0.000052097 -0.000043165 14 6 -0.017305993 0.003700228 0.006818038 15 1 0.000014596 0.000025777 -0.000042560 16 1 -0.000002077 0.000015599 -0.000032220 ------------------------------------------------------------------- Cartesian Forces: Max 0.017340156 RMS 0.005324254 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018629906 RMS 0.002745480 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 --- -0.13161 0.00143 0.00388 0.00943 0.01061 Eigenvalues --- 0.01682 0.01856 0.02304 0.02826 0.02928 Eigenvalues --- 0.03022 0.03136 0.03453 0.04127 0.04189 Eigenvalues --- 0.04357 0.04770 0.04939 0.05215 0.06138 Eigenvalues --- 0.06402 0.06458 0.07376 0.09535 0.10765 Eigenvalues --- 0.11010 0.13098 0.13356 0.25776 0.25881 Eigenvalues --- 0.25912 0.26038 0.26605 0.27146 0.27200 Eigenvalues --- 0.27529 0.27904 0.28116 0.40159 0.52119 Eigenvalues --- 0.52756 0.63605 Eigenvectors required to have negative eigenvalues: R6 R10 R14 R2 R9 1 -0.59882 -0.58774 0.18766 0.16299 0.15731 R3 D39 D43 D5 D22 1 -0.15716 -0.14576 0.14316 0.12735 -0.12499 RFO step: Lambda0=3.517181085D-03 Lambda=-2.19764911D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02503778 RMS(Int)= 0.00091643 Iteration 2 RMS(Cart)= 0.00077070 RMS(Int)= 0.00062120 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00062120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05811 0.00002 0.00000 0.00133 0.00133 2.05945 R2 2.64469 -0.00062 0.00000 -0.03872 -0.03869 2.60600 R3 2.63178 -0.00068 0.00000 0.03152 0.03175 2.66353 R4 2.04564 0.00000 0.00000 -0.00173 -0.00173 2.04390 R5 2.05247 0.00004 0.00000 -0.00178 -0.00178 2.05068 R6 3.87394 -0.01772 0.00000 0.12873 0.12854 4.00248 R7 2.04151 0.00006 0.00000 0.00368 0.00368 2.04519 R8 2.04875 -0.00004 0.00000 0.00312 0.00312 2.05187 R9 2.63578 -0.00046 0.00000 -0.02696 -0.02676 2.60902 R10 4.02042 -0.01863 0.00000 -0.05134 -0.05131 3.96910 R11 2.05967 -0.00001 0.00000 -0.00054 -0.00054 2.05913 R12 2.04845 0.00001 0.00000 -0.00304 -0.00304 2.04541 R13 2.04916 0.00006 0.00000 -0.00275 -0.00275 2.04641 R14 2.64578 0.00065 0.00000 -0.03478 -0.03501 2.61077 R15 2.04444 0.00005 0.00000 0.00332 0.00332 2.04775 R16 2.04348 -0.00001 0.00000 0.00342 0.00342 2.04690 A1 2.08467 0.00037 0.00000 0.01215 0.01213 2.09680 A2 2.08204 0.00025 0.00000 -0.01586 -0.01585 2.06619 A3 2.10406 -0.00067 0.00000 0.00167 0.00162 2.10568 A4 2.09362 -0.00014 0.00000 0.01932 0.01836 2.11198 A5 2.10398 0.00024 0.00000 0.02402 0.02110 2.12508 A6 1.76917 -0.00044 0.00000 -0.02824 -0.02793 1.74124 A7 1.97627 -0.00002 0.00000 0.00469 0.00301 1.97928 A8 1.77971 0.00048 0.00000 -0.00236 -0.00201 1.77770 A9 1.59659 -0.00016 0.00000 -0.06869 -0.06813 1.52845 A10 1.98318 -0.00001 0.00000 -0.00524 -0.00539 1.97779 A11 2.10495 -0.00022 0.00000 0.00377 0.00376 2.10871 A12 1.78223 0.00046 0.00000 -0.00223 -0.00243 1.77980 A13 2.11499 0.00027 0.00000 0.00944 0.00934 2.12433 A14 1.55741 -0.00017 0.00000 -0.02535 -0.02532 1.53209 A15 1.74181 -0.00031 0.00000 0.00723 0.00746 1.74926 A16 2.10696 -0.00060 0.00000 -0.00084 -0.00073 2.10623 A17 2.07949 0.00025 0.00000 -0.01281 -0.01290 2.06659 A18 2.08526 0.00030 0.00000 0.01096 0.01081 2.09607 A19 1.61279 -0.00035 0.00000 -0.05041 -0.04978 1.56301 A20 1.62755 -0.00039 0.00000 -0.05256 -0.05187 1.57568 A21 1.92128 0.00092 0.00000 -0.00563 -0.00569 1.91559 A22 1.98727 0.00005 0.00000 0.00761 0.00438 1.99165 A23 2.08915 -0.00032 0.00000 0.02334 0.02190 2.11105 A24 2.08449 0.00015 0.00000 0.02344 0.02175 2.10625 A25 1.91177 0.00111 0.00000 0.00889 0.00857 1.92033 A26 1.59221 -0.00046 0.00000 -0.01703 -0.01690 1.57531 A27 1.59068 -0.00045 0.00000 -0.02184 -0.02166 1.56902 A28 2.09619 0.00014 0.00000 0.00874 0.00865 2.10485 A29 2.10045 -0.00031 0.00000 0.00742 0.00746 2.10791 A30 1.99628 0.00005 0.00000 -0.00395 -0.00434 1.99194 D1 -0.01410 0.00011 0.00000 0.00766 0.00798 -0.00612 D2 -2.63767 -0.00006 0.00000 -0.09938 -0.09999 -2.73766 D3 1.92498 0.00034 0.00000 -0.00643 -0.00630 1.91868 D4 -2.98588 0.00046 0.00000 0.02299 0.02333 -2.96255 D5 0.67374 0.00029 0.00000 -0.08404 -0.08464 0.58910 D6 -1.04680 0.00069 0.00000 0.00890 0.00905 -1.03775 D7 -2.98477 0.00040 0.00000 0.02582 0.02561 -2.95916 D8 -0.00622 0.00006 0.00000 0.00789 0.00794 0.00171 D9 -0.01273 0.00006 0.00000 0.01320 0.01319 0.00046 D10 2.96581 -0.00028 0.00000 -0.00472 -0.00448 2.96133 D11 3.06413 0.00018 0.00000 -0.00319 -0.00314 3.06100 D12 -1.22806 0.00017 0.00000 -0.00338 -0.00250 -1.23056 D13 0.91891 0.00043 0.00000 -0.00399 -0.00360 0.91531 D14 -1.04993 0.00004 0.00000 0.00590 0.00535 -1.04459 D15 0.94106 0.00003 0.00000 0.00571 0.00599 0.94705 D16 3.08803 0.00029 0.00000 0.00510 0.00488 3.09291 D17 0.94203 0.00004 0.00000 -0.00631 -0.00720 0.93483 D18 2.93302 0.00003 0.00000 -0.00651 -0.00656 2.92646 D19 -1.20319 0.00029 0.00000 -0.00712 -0.00766 -1.21085 D20 2.94917 -0.00036 0.00000 0.02489 0.02498 2.97415 D21 -0.02884 -0.00001 0.00000 0.04507 0.04516 0.01632 D22 -0.63830 -0.00028 0.00000 0.04461 0.04465 -0.59365 D23 2.66688 0.00007 0.00000 0.06480 0.06483 2.73171 D24 1.02124 -0.00062 0.00000 0.02108 0.02121 1.04245 D25 -1.95677 -0.00027 0.00000 0.04126 0.04139 -1.91538 D26 -3.06168 -0.00027 0.00000 -0.01914 -0.01902 -3.08070 D27 -0.92055 -0.00004 0.00000 -0.01478 -0.01483 -0.93538 D28 1.07639 -0.00002 0.00000 -0.01997 -0.01983 1.05656 D29 1.23145 -0.00025 0.00000 -0.00778 -0.00773 1.22372 D30 -2.91060 -0.00002 0.00000 -0.00341 -0.00354 -2.91414 D31 -0.91366 -0.00001 0.00000 -0.00861 -0.00854 -0.92221 D32 -0.88987 -0.00047 0.00000 -0.01312 -0.01298 -0.90285 D33 1.25127 -0.00024 0.00000 -0.00875 -0.00880 1.24247 D34 -3.03498 -0.00022 0.00000 -0.01395 -0.01379 -3.04877 D35 -0.01537 0.00000 0.00000 0.00805 0.00803 -0.00734 D36 -1.82028 -0.00024 0.00000 0.01908 0.01915 -1.80112 D37 1.78975 0.00004 0.00000 -0.00970 -0.00974 1.78001 D38 -1.84917 -0.00003 0.00000 0.06345 0.06379 -1.78538 D39 2.62911 -0.00027 0.00000 0.07448 0.07492 2.70403 D40 -0.04405 0.00002 0.00000 0.04569 0.04603 0.00197 D41 1.83465 0.00022 0.00000 -0.04987 -0.05031 1.78434 D42 0.02975 -0.00002 0.00000 -0.03884 -0.03919 -0.00944 D43 -2.64341 0.00026 0.00000 -0.06762 -0.06808 -2.71149 Item Value Threshold Converged? Maximum Force 0.018630 0.000450 NO RMS Force 0.002745 0.000300 NO Maximum Displacement 0.090177 0.001800 NO RMS Displacement 0.025211 0.001200 NO Predicted change in Energy= 6.338366D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131404 -0.903927 -0.273713 2 1 0 -1.627634 -1.515651 -1.026866 3 6 0 -0.148436 -1.450370 0.524357 4 1 0 0.140332 -2.487589 0.421290 5 1 0 0.103238 -1.026895 1.491278 6 6 0 -0.593548 1.330961 0.497319 7 1 0 -0.654229 2.404886 0.377691 8 1 0 -0.228139 1.027207 1.473630 9 6 0 -1.354670 0.487691 -0.287370 10 1 0 -2.016147 0.899117 -1.049280 11 6 0 1.546245 -0.447353 -0.255406 12 1 0 2.159901 -0.908903 0.507456 13 1 0 1.471638 -1.021551 -1.170520 14 6 0 1.321719 0.915837 -0.258282 15 1 0 1.075981 1.432443 -1.178594 16 1 0 1.757678 1.550933 0.503200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089812 0.000000 3 C 1.379037 2.144431 0.000000 4 H 2.146701 2.483449 1.081588 0.000000 5 H 2.157464 3.094487 1.085176 1.811043 0.000000 6 C 2.424563 3.390527 2.816853 3.889175 2.651971 7 H 3.405917 4.276788 3.891059 4.956767 3.686591 8 H 2.756515 3.831083 2.654404 3.687408 2.080735 9 C 1.409480 2.152845 2.422805 3.404338 2.753734 10 H 2.152962 2.445926 3.388919 4.275834 3.828282 11 C 2.716358 3.436557 2.118022 2.568477 2.338598 12 H 3.382741 4.131308 2.371053 2.564826 2.282913 13 H 2.755708 3.141696 2.383512 2.540767 2.992944 14 C 3.054438 3.898915 2.893582 3.666170 2.884417 15 H 3.339160 4.002976 3.565088 4.336095 3.758030 16 H 3.869978 4.817196 3.555494 4.351112 3.218488 6 7 8 9 10 6 C 0.000000 7 H 1.082270 0.000000 8 H 1.085805 1.811252 0.000000 9 C 1.380634 2.146757 2.158998 0.000000 10 H 2.145284 2.481614 3.094907 1.089647 0.000000 11 C 2.882310 3.657617 2.883111 3.048055 3.890226 12 H 3.549448 4.349410 3.222538 3.864510 4.809547 13 H 3.546969 4.319344 3.752090 3.323519 3.983504 14 C 2.100359 2.554623 2.326796 2.710575 3.430350 15 H 2.367765 2.522161 2.983159 2.755886 3.140448 16 H 2.361501 2.561695 2.271451 3.382632 4.132410 11 12 13 14 15 11 C 0.000000 12 H 1.082386 0.000000 13 H 1.082914 1.817140 0.000000 14 C 1.381559 2.149088 2.146654 0.000000 15 H 2.146406 3.082134 2.485698 1.083625 0.000000 16 H 2.147867 2.492508 3.082341 1.083172 1.818566 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 1.291212 0.651133 -0.283556 2 1 0 1.899498 1.142518 -1.042646 3 6 0 0.442263 1.393093 0.510498 4 1 0 0.370396 2.466451 0.398383 5 1 0 0.112320 1.038061 1.481424 6 6 0 0.311807 -1.420736 0.508044 7 1 0 0.152277 -2.485514 0.398018 8 1 0 0.018572 -1.040560 1.481930 9 6 0 1.226485 -0.756860 -0.284913 10 1 0 1.788259 -1.300877 -1.043718 11 6 0 -1.423253 0.749405 -0.258614 12 1 0 -1.928002 1.332767 0.500647 13 1 0 -1.235845 1.288490 -1.178923 14 6 0 -1.480930 -0.630920 -0.249448 15 1 0 -1.348036 -1.194638 -1.165310 16 1 0 -2.034942 -1.157385 0.518125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4073505 3.8753032 2.4613775 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1169617473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 1\Da step 2 pm6 opt mo ver.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994769 0.004219 -0.000507 0.102057 Ang= 11.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112856543254 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001171848 0.000663343 -0.001295695 2 1 -0.000109273 -0.000033002 0.000054660 3 6 0.002780378 -0.000120045 0.000217032 4 1 -0.000149984 -0.000244268 0.000139423 5 1 0.000070885 -0.000000604 0.000193699 6 6 0.001608174 0.000593016 0.000184071 7 1 -0.000041548 0.000023533 0.000075827 8 1 -0.000231751 -0.000024678 0.000135779 9 6 -0.000845224 -0.000476528 -0.000603221 10 1 -0.000082252 0.000004701 0.000042321 11 6 -0.000940641 -0.002583131 0.000716920 12 1 0.000146309 -0.000015207 0.000170655 13 1 -0.000045562 -0.000072219 -0.000192252 14 6 -0.001397081 0.002227575 0.000377296 15 1 0.000173050 -0.000007627 -0.000161579 16 1 0.000236368 0.000065141 -0.000054936 ------------------------------------------------------------------- Cartesian Forces: Max 0.002780378 RMS 0.000805613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002183591 RMS 0.000392587 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.12661 0.00141 0.00471 0.00931 0.01061 Eigenvalues --- 0.01680 0.01856 0.02305 0.02833 0.02930 Eigenvalues --- 0.03023 0.03118 0.03452 0.04103 0.04190 Eigenvalues --- 0.04353 0.04769 0.04931 0.05212 0.06137 Eigenvalues --- 0.06400 0.06467 0.07284 0.09529 0.10762 Eigenvalues --- 0.11008 0.13074 0.13353 0.25775 0.25881 Eigenvalues --- 0.25912 0.26038 0.26604 0.27151 0.27200 Eigenvalues --- 0.27529 0.27904 0.28116 0.40308 0.52124 Eigenvalues --- 0.52763 0.63814 Eigenvectors required to have negative eigenvalues: R10 R6 R14 R3 R2 1 -0.60505 -0.58883 0.18252 -0.15813 0.15659 R9 D39 D43 D5 D22 1 0.15412 -0.14540 0.14360 0.12703 -0.12547 RFO step: Lambda0=4.080353455D-05 Lambda=-4.51705486D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00618833 RMS(Int)= 0.00002596 Iteration 2 RMS(Cart)= 0.00002223 RMS(Int)= 0.00001683 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05945 0.00003 0.00000 -0.00042 -0.00042 2.05903 R2 2.60600 0.00204 0.00000 0.00257 0.00257 2.60858 R3 2.66353 0.00028 0.00000 0.00242 0.00243 2.66596 R4 2.04390 0.00018 0.00000 0.00100 0.00100 2.04491 R5 2.05068 0.00019 0.00000 0.00121 0.00121 2.05189 R6 4.00248 -0.00143 0.00000 -0.02039 -0.02039 3.98209 R7 2.04519 0.00002 0.00000 -0.00094 -0.00094 2.04425 R8 2.05187 0.00005 0.00000 -0.00074 -0.00074 2.05113 R9 2.60902 0.00125 0.00000 -0.00224 -0.00223 2.60679 R10 3.96910 -0.00068 0.00000 0.03929 0.03928 4.00839 R11 2.05913 0.00002 0.00000 0.00018 0.00018 2.05931 R12 2.04541 0.00021 0.00000 0.00126 0.00126 2.04668 R13 2.04641 0.00020 0.00000 0.00125 0.00125 2.04766 R14 2.61077 0.00218 0.00000 0.00092 0.00091 2.61168 R15 2.04775 0.00009 0.00000 -0.00093 -0.00093 2.04683 R16 2.04690 0.00009 0.00000 -0.00111 -0.00111 2.04579 A1 2.09680 0.00000 0.00000 -0.00006 -0.00007 2.09673 A2 2.06619 -0.00001 0.00000 -0.00021 -0.00022 2.06597 A3 2.10568 0.00002 0.00000 0.00056 0.00057 2.10625 A4 2.11198 0.00001 0.00000 -0.00171 -0.00173 2.11025 A5 2.12508 -0.00002 0.00000 -0.00096 -0.00098 2.12410 A6 1.74124 -0.00008 0.00000 0.00510 0.00510 1.74634 A7 1.97928 -0.00004 0.00000 -0.00121 -0.00122 1.97806 A8 1.77770 0.00021 0.00000 0.00309 0.00309 1.78079 A9 1.52845 0.00000 0.00000 0.00159 0.00160 1.53005 A10 1.97779 -0.00001 0.00000 0.00124 0.00122 1.97901 A11 2.10871 -0.00002 0.00000 0.00318 0.00316 2.11187 A12 1.77980 0.00010 0.00000 0.00232 0.00232 1.78212 A13 2.12433 -0.00005 0.00000 0.00166 0.00157 2.12590 A14 1.53209 0.00009 0.00000 -0.00943 -0.00942 1.52267 A15 1.74926 -0.00001 0.00000 -0.00798 -0.00797 1.74130 A16 2.10623 0.00001 0.00000 0.00055 0.00055 2.10678 A17 2.06659 -0.00002 0.00000 -0.00115 -0.00115 2.06544 A18 2.09607 0.00002 0.00000 0.00079 0.00078 2.09685 A19 1.56301 -0.00009 0.00000 0.00306 0.00307 1.56609 A20 1.57568 -0.00005 0.00000 0.00056 0.00057 1.57625 A21 1.91559 0.00021 0.00000 0.00284 0.00281 1.91840 A22 1.99165 0.00005 0.00000 0.00098 0.00097 1.99262 A23 2.11105 0.00000 0.00000 -0.00189 -0.00189 2.10916 A24 2.10625 -0.00008 0.00000 -0.00163 -0.00164 2.10461 A25 1.92033 -0.00006 0.00000 -0.00336 -0.00338 1.91695 A26 1.57531 0.00008 0.00000 -0.00580 -0.00579 1.56953 A27 1.56902 0.00017 0.00000 -0.00631 -0.00629 1.56273 A28 2.10485 -0.00002 0.00000 0.00163 0.00159 2.10643 A29 2.10791 -0.00006 0.00000 0.00294 0.00290 2.11082 A30 1.99194 0.00001 0.00000 0.00191 0.00186 1.99380 D1 -0.00612 -0.00011 0.00000 -0.01112 -0.01112 -0.01723 D2 -2.73766 0.00005 0.00000 0.00051 0.00050 -2.73715 D3 1.91868 0.00011 0.00000 -0.00441 -0.00441 1.91427 D4 -2.96255 -0.00017 0.00000 -0.01289 -0.01289 -2.97544 D5 0.58910 -0.00002 0.00000 -0.00126 -0.00127 0.58783 D6 -1.03775 0.00004 0.00000 -0.00618 -0.00619 -1.04394 D7 -2.95916 -0.00009 0.00000 -0.00386 -0.00387 -2.96303 D8 0.00171 -0.00009 0.00000 -0.00264 -0.00264 -0.00092 D9 0.00046 -0.00002 0.00000 -0.00211 -0.00211 -0.00165 D10 2.96133 -0.00002 0.00000 -0.00088 -0.00088 2.96045 D11 3.06100 -0.00008 0.00000 -0.00410 -0.00411 3.05689 D12 -1.23056 -0.00003 0.00000 -0.00312 -0.00313 -1.23369 D13 0.91531 -0.00009 0.00000 -0.00398 -0.00400 0.91132 D14 -1.04459 -0.00003 0.00000 -0.00294 -0.00293 -1.04752 D15 0.94705 0.00003 0.00000 -0.00196 -0.00196 0.94509 D16 3.09291 -0.00003 0.00000 -0.00282 -0.00282 3.09009 D17 0.93483 -0.00006 0.00000 -0.00370 -0.00370 0.93113 D18 2.92646 -0.00001 0.00000 -0.00272 -0.00273 2.92374 D19 -1.21085 -0.00007 0.00000 -0.00358 -0.00359 -1.21444 D20 2.97415 0.00001 0.00000 -0.00522 -0.00522 2.96893 D21 0.01632 0.00001 0.00000 -0.00626 -0.00627 0.01005 D22 -0.59365 -0.00019 0.00000 0.01216 0.01218 -0.58147 D23 2.73171 -0.00018 0.00000 0.01111 0.01112 2.74283 D24 1.04245 -0.00010 0.00000 -0.00378 -0.00377 1.03868 D25 -1.91538 -0.00010 0.00000 -0.00483 -0.00482 -1.92020 D26 -3.08070 -0.00004 0.00000 -0.00594 -0.00594 -3.08664 D27 -0.93538 -0.00004 0.00000 -0.00751 -0.00751 -0.94289 D28 1.05656 -0.00003 0.00000 -0.00562 -0.00562 1.05093 D29 1.22372 -0.00006 0.00000 -0.00531 -0.00528 1.21844 D30 -2.91414 -0.00006 0.00000 -0.00687 -0.00685 -2.92100 D31 -0.92221 -0.00005 0.00000 -0.00499 -0.00497 -0.92717 D32 -0.90285 -0.00003 0.00000 -0.00470 -0.00471 -0.90756 D33 1.24247 -0.00003 0.00000 -0.00626 -0.00628 1.23619 D34 -3.04877 -0.00002 0.00000 -0.00438 -0.00440 -3.05317 D35 -0.00734 -0.00006 0.00000 0.00547 0.00547 -0.00187 D36 -1.80112 -0.00011 0.00000 0.01431 0.01432 -1.78680 D37 1.78001 0.00008 0.00000 -0.00337 -0.00338 1.77663 D38 -1.78538 -0.00009 0.00000 0.00057 0.00058 -1.78480 D39 2.70403 -0.00014 0.00000 0.00942 0.00943 2.71346 D40 0.00197 0.00005 0.00000 -0.00826 -0.00827 -0.00630 D41 1.78434 -0.00002 0.00000 0.00731 0.00730 1.79165 D42 -0.00944 -0.00007 0.00000 0.01615 0.01616 0.00672 D43 -2.71149 0.00012 0.00000 -0.00153 -0.00155 -2.71304 Item Value Threshold Converged? Maximum Force 0.002184 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.020130 0.001800 NO RMS Displacement 0.006193 0.001200 NO Predicted change in Energy=-2.263960D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128621 -0.900537 -0.276729 2 1 0 -1.623142 -1.511917 -1.030966 3 6 0 -0.142556 -1.446353 0.520305 4 1 0 0.141217 -2.485782 0.420111 5 1 0 0.107344 -1.023731 1.488774 6 6 0 -0.604200 1.335107 0.502839 7 1 0 -0.664117 2.408872 0.385913 8 1 0 -0.229616 1.027680 1.474074 9 6 0 -1.358522 0.491343 -0.285800 10 1 0 -2.021274 0.901245 -1.047557 11 6 0 1.547419 -0.453140 -0.252958 12 1 0 2.160910 -0.911642 0.512816 13 1 0 1.475074 -1.029603 -1.167613 14 6 0 1.328138 0.911360 -0.262515 15 1 0 1.074759 1.424124 -1.182326 16 1 0 1.759714 1.549810 0.497821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089592 0.000000 3 C 1.380399 2.145431 0.000000 4 H 2.147341 2.483344 1.082118 0.000000 5 H 2.158653 3.095480 1.085813 1.811293 0.000000 6 C 2.425046 3.390627 2.819564 3.893801 2.653767 7 H 3.406911 4.277834 3.892665 4.960581 3.687033 8 H 2.755275 3.829712 2.652941 3.686838 2.078953 9 C 1.410768 2.153682 2.425498 3.407462 2.755598 10 H 2.153468 2.445840 3.391015 4.278126 3.830080 11 C 2.713286 3.432020 2.107231 2.561652 2.330884 12 H 3.382975 4.130695 2.364725 2.562356 2.276443 13 H 2.754916 3.138509 2.374757 2.533870 2.987827 14 C 3.052677 3.895233 2.886963 3.662694 2.881306 15 H 3.328519 3.990227 3.552526 4.327431 3.750021 16 H 3.866084 4.811972 3.549102 4.348744 3.214876 6 7 8 9 10 6 C 0.000000 7 H 1.081773 0.000000 8 H 1.085413 1.811236 0.000000 9 C 1.379453 2.147164 2.158528 0.000000 10 H 2.144775 2.483878 3.095908 1.089740 0.000000 11 C 2.898020 3.672895 2.886749 3.055751 3.898886 12 H 3.562839 4.361502 3.224841 3.872022 4.817882 13 H 3.564498 4.337360 3.757245 3.334687 3.995877 14 C 2.121146 2.575283 2.335780 2.719393 3.440196 15 H 2.380464 2.540235 2.985803 2.755847 3.142767 16 H 2.373650 2.573999 2.276647 3.384939 4.135783 11 12 13 14 15 11 C 0.000000 12 H 1.083054 0.000000 13 H 1.083576 1.818826 0.000000 14 C 1.382040 2.148950 2.146655 0.000000 15 H 2.147382 3.083672 2.486210 1.083134 0.000000 16 H 2.149545 2.493978 3.083515 1.082584 1.818751 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 1.233013 0.748810 -0.284817 2 1 0 1.798659 1.288594 -1.043690 3 6 0 0.325768 1.419195 0.510791 4 1 0 0.175051 2.485516 0.404852 5 1 0 0.027162 1.037047 1.482279 6 6 0 0.432977 -1.398330 0.509276 7 1 0 0.356717 -2.471734 0.398736 8 1 0 0.102737 -1.040530 1.479350 9 6 0 1.285558 -0.660979 -0.285904 10 1 0 1.889302 -1.155565 -1.046438 11 6 0 -1.478008 0.642576 -0.253197 12 1 0 -2.026746 1.179185 0.510965 13 1 0 -1.335998 1.200034 -1.171462 14 6 0 -1.432547 -0.738715 -0.254916 15 1 0 -1.248299 -1.284629 -1.172091 16 1 0 -1.939148 -1.313255 0.510099 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4001224 3.8668082 2.4567148 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0537022263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 1\Da step 2 pm6 opt mo ver.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999231 -0.001302 -0.000294 -0.039175 Ang= -4.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112862902402 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057536 -0.000121818 0.000024934 2 1 -0.000029857 -0.000012197 0.000027390 3 6 -0.000006613 -0.000020151 -0.000017987 4 1 0.000012671 0.000033143 -0.000024630 5 1 -0.000022403 -0.000017782 -0.000024802 6 6 0.000499710 0.000083111 -0.000051453 7 1 -0.000004234 0.000001581 0.000008039 8 1 -0.000009470 0.000019039 0.000007230 9 6 -0.000058556 -0.000030923 -0.000183462 10 1 -0.000044151 0.000004534 0.000034903 11 6 -0.000025579 -0.000019263 0.000022381 12 1 0.000020047 0.000027669 -0.000028033 13 1 -0.000014588 0.000006428 0.000027691 14 6 -0.000380586 0.000052877 0.000177572 15 1 0.000023187 -0.000003139 -0.000003027 16 1 -0.000017113 -0.000003107 0.000003254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499710 RMS 0.000103104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388338 RMS 0.000052740 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.12338 0.00104 0.00682 0.00939 0.01061 Eigenvalues --- 0.01688 0.01863 0.02305 0.02845 0.02935 Eigenvalues --- 0.03034 0.03112 0.03452 0.04088 0.04195 Eigenvalues --- 0.04352 0.04769 0.04932 0.05216 0.06139 Eigenvalues --- 0.06401 0.06497 0.07265 0.09576 0.10762 Eigenvalues --- 0.11008 0.13074 0.13354 0.25776 0.25881 Eigenvalues --- 0.25912 0.26038 0.26605 0.27151 0.27201 Eigenvalues --- 0.27530 0.27904 0.28116 0.40340 0.52161 Eigenvalues --- 0.52807 0.63834 Eigenvectors required to have negative eigenvalues: R6 R10 R14 R3 R2 1 -0.60326 -0.58813 0.18366 -0.16033 0.15901 R9 D43 D39 D5 D22 1 0.15121 0.14612 -0.14412 0.12803 -0.12391 RFO step: Lambda0=5.991454939D-07 Lambda=-6.84669359D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00314106 RMS(Int)= 0.00000644 Iteration 2 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05903 0.00000 0.00000 0.00016 0.00016 2.05919 R2 2.60858 -0.00005 0.00000 -0.00122 -0.00122 2.60735 R3 2.66596 0.00011 0.00000 0.00053 0.00053 2.66649 R4 2.04491 -0.00003 0.00000 -0.00045 -0.00045 2.04445 R5 2.05189 -0.00003 0.00000 -0.00053 -0.00053 2.05136 R6 3.98209 -0.00004 0.00000 0.01549 0.01549 3.99758 R7 2.04425 0.00000 0.00000 0.00032 0.00032 2.04457 R8 2.05113 0.00000 0.00000 0.00035 0.00035 2.05149 R9 2.60679 0.00022 0.00000 0.00085 0.00085 2.60764 R10 4.00839 -0.00039 0.00000 -0.01435 -0.01435 3.99403 R11 2.05931 0.00000 0.00000 -0.00017 -0.00017 2.05914 R12 2.04668 -0.00002 0.00000 -0.00059 -0.00059 2.04609 R13 2.04766 -0.00003 0.00000 -0.00055 -0.00055 2.04711 R14 2.61168 0.00001 0.00000 -0.00043 -0.00043 2.61125 R15 2.04683 0.00000 0.00000 0.00045 0.00045 2.04727 R16 2.04579 -0.00001 0.00000 0.00046 0.00046 2.04625 A1 2.09673 0.00001 0.00000 0.00012 0.00012 2.09685 A2 2.06597 0.00000 0.00000 -0.00049 -0.00049 2.06548 A3 2.10625 -0.00001 0.00000 0.00054 0.00054 2.10679 A4 2.11025 0.00000 0.00000 0.00106 0.00105 2.11131 A5 2.12410 0.00000 0.00000 0.00111 0.00109 2.12519 A6 1.74634 -0.00002 0.00000 -0.00251 -0.00251 1.74383 A7 1.97806 0.00001 0.00000 0.00069 0.00068 1.97874 A8 1.78079 0.00003 0.00000 0.00015 0.00015 1.78094 A9 1.53005 -0.00002 0.00000 -0.00485 -0.00484 1.52521 A10 1.97901 -0.00001 0.00000 -0.00048 -0.00049 1.97852 A11 2.11187 0.00001 0.00000 -0.00081 -0.00081 2.11106 A12 1.78212 0.00002 0.00000 -0.00064 -0.00064 1.78148 A13 2.12590 0.00000 0.00000 -0.00087 -0.00088 2.12502 A14 1.52267 0.00000 0.00000 0.00335 0.00335 1.52602 A15 1.74130 0.00000 0.00000 0.00283 0.00283 1.74413 A16 2.10678 -0.00001 0.00000 -0.00010 -0.00009 2.10669 A17 2.06544 0.00001 0.00000 0.00011 0.00011 2.06554 A18 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A19 1.56609 0.00002 0.00000 -0.00243 -0.00243 1.56366 A20 1.57625 -0.00003 0.00000 -0.00445 -0.00445 1.57180 A21 1.91840 0.00001 0.00000 -0.00063 -0.00063 1.91776 A22 1.99262 0.00000 0.00000 0.00073 0.00071 1.99334 A23 2.10916 -0.00002 0.00000 0.00113 0.00113 2.11029 A24 2.10461 0.00001 0.00000 0.00120 0.00119 2.10580 A25 1.91695 0.00007 0.00000 0.00103 0.00102 1.91797 A26 1.56953 -0.00001 0.00000 0.00323 0.00323 1.57276 A27 1.56273 -0.00004 0.00000 0.00146 0.00147 1.56420 A28 2.10643 -0.00002 0.00000 -0.00092 -0.00093 2.10550 A29 2.11082 0.00001 0.00000 -0.00079 -0.00079 2.11002 A30 1.99380 0.00000 0.00000 -0.00057 -0.00058 1.99322 D1 -0.01723 0.00004 0.00000 0.00564 0.00564 -0.01159 D2 -2.73715 0.00002 0.00000 -0.00263 -0.00263 -2.73979 D3 1.91427 0.00006 0.00000 0.00450 0.00450 1.91877 D4 -2.97544 0.00004 0.00000 0.00458 0.00458 -2.97086 D5 0.58783 0.00003 0.00000 -0.00370 -0.00370 0.58413 D6 -1.04394 0.00007 0.00000 0.00343 0.00343 -1.04050 D7 -2.96303 0.00002 0.00000 0.00118 0.00118 -2.96185 D8 -0.00092 0.00003 0.00000 0.00133 0.00133 0.00041 D9 -0.00165 0.00001 0.00000 0.00229 0.00228 0.00063 D10 2.96045 0.00002 0.00000 0.00244 0.00244 2.96289 D11 3.05689 0.00000 0.00000 -0.00376 -0.00376 3.05313 D12 -1.23369 0.00000 0.00000 -0.00303 -0.00303 -1.23672 D13 0.91132 0.00001 0.00000 -0.00381 -0.00380 0.90751 D14 -1.04752 0.00000 0.00000 -0.00352 -0.00352 -1.05104 D15 0.94509 0.00000 0.00000 -0.00279 -0.00279 0.94230 D16 3.09009 0.00001 0.00000 -0.00356 -0.00356 3.08653 D17 0.93113 0.00000 0.00000 -0.00385 -0.00385 0.92728 D18 2.92374 0.00000 0.00000 -0.00312 -0.00312 2.92062 D19 -1.21444 0.00001 0.00000 -0.00389 -0.00390 -1.21834 D20 2.96893 0.00001 0.00000 0.00331 0.00331 2.97223 D21 0.01005 -0.00001 0.00000 0.00314 0.00314 0.01319 D22 -0.58147 -0.00001 0.00000 -0.00318 -0.00318 -0.58465 D23 2.74283 -0.00002 0.00000 -0.00335 -0.00335 2.73949 D24 1.03868 -0.00001 0.00000 0.00243 0.00243 1.04111 D25 -1.92020 -0.00002 0.00000 0.00226 0.00226 -1.91794 D26 -3.08664 0.00001 0.00000 -0.00284 -0.00284 -3.08948 D27 -0.94289 0.00000 0.00000 -0.00222 -0.00222 -0.94511 D28 1.05093 0.00000 0.00000 -0.00283 -0.00283 1.04810 D29 1.21844 0.00001 0.00000 -0.00303 -0.00303 1.21541 D30 -2.92100 0.00000 0.00000 -0.00241 -0.00241 -2.92341 D31 -0.92717 0.00001 0.00000 -0.00303 -0.00302 -0.93019 D32 -0.90756 0.00002 0.00000 -0.00287 -0.00287 -0.91043 D33 1.23619 0.00001 0.00000 -0.00225 -0.00225 1.23394 D34 -3.05317 0.00001 0.00000 -0.00286 -0.00286 -3.05603 D35 -0.00187 0.00003 0.00000 0.00358 0.00358 0.00171 D36 -1.78680 0.00000 0.00000 -0.00075 -0.00075 -1.78755 D37 1.77663 0.00002 0.00000 0.00575 0.00575 1.78238 D38 -1.78480 -0.00001 0.00000 0.00653 0.00654 -1.77826 D39 2.71346 -0.00003 0.00000 0.00220 0.00221 2.71567 D40 -0.00630 -0.00001 0.00000 0.00870 0.00871 0.00241 D41 1.79165 0.00001 0.00000 -0.00189 -0.00189 1.78976 D42 0.00672 -0.00002 0.00000 -0.00622 -0.00622 0.00050 D43 -2.71304 0.00000 0.00000 0.00028 0.00028 -2.71276 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.008991 0.001800 NO RMS Displacement 0.003142 0.001200 NO Predicted change in Energy=-3.123764D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.129982 -0.901963 -0.276465 2 1 0 -1.626179 -1.512126 -1.030709 3 6 0 -0.146514 -1.450219 0.520983 4 1 0 0.138325 -2.488913 0.418802 5 1 0 0.106661 -1.027381 1.488191 6 6 0 -0.599442 1.333387 0.501581 7 1 0 -0.659968 2.407397 0.385651 8 1 0 -0.227093 1.025668 1.473791 9 6 0 -1.356914 0.490684 -0.285960 10 1 0 -2.019791 0.901691 -1.046887 11 6 0 1.549288 -0.449488 -0.252206 12 1 0 2.159915 -0.907069 0.515965 13 1 0 1.476070 -1.028320 -1.164950 14 6 0 1.325886 0.914104 -0.262884 15 1 0 1.073625 1.425009 -1.184313 16 1 0 1.758639 1.554376 0.495599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089677 0.000000 3 C 1.379752 2.144992 0.000000 4 H 2.147186 2.483681 1.081878 0.000000 5 H 2.158477 3.095573 1.085532 1.811262 0.000000 6 C 2.425617 3.391025 2.820281 3.893730 2.654281 7 H 3.407517 4.278119 3.893988 4.961070 3.687955 8 H 2.755788 3.830191 2.654120 3.687656 2.080051 9 C 1.411047 2.153695 2.425557 3.407407 2.755755 10 H 2.153713 2.445752 3.390997 4.278072 3.830109 11 C 2.717316 3.437856 2.115426 2.569109 2.333263 12 H 3.383990 4.134345 2.369526 2.568754 2.274984 13 H 2.756244 3.142616 2.377635 2.535974 2.985706 14 C 3.054434 3.897542 2.893515 3.668177 2.884812 15 H 3.330896 3.992405 3.558610 4.331691 3.753867 16 H 3.869602 4.815605 3.557786 4.356547 3.221761 6 7 8 9 10 6 C 0.000000 7 H 1.081942 0.000000 8 H 1.085600 1.811244 0.000000 9 C 1.379904 2.147227 2.158571 0.000000 10 H 2.145112 2.483633 3.095635 1.089652 0.000000 11 C 2.892038 3.667350 2.882825 3.054680 3.898144 12 H 3.554420 4.353665 3.217251 3.868447 4.814983 13 H 3.558475 4.332571 3.752677 3.332536 3.994988 14 C 2.113550 2.567904 2.332430 2.716106 3.436331 15 H 2.376928 2.536772 2.986111 2.754545 3.140377 16 H 2.368422 2.566981 2.275857 3.383629 4.133013 11 12 13 14 15 11 C 0.000000 12 H 1.082743 0.000000 13 H 1.083286 1.818742 0.000000 14 C 1.381812 2.149158 2.146926 0.000000 15 H 2.146816 3.083758 2.486194 1.083371 0.000000 16 H 2.149072 2.494022 3.083438 1.082829 1.818815 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 1.262831 0.700984 -0.285384 2 1 0 1.850575 1.215821 -1.044921 3 6 0 0.385155 1.409227 0.509470 4 1 0 0.274801 2.479879 0.399988 5 1 0 0.068524 1.040685 1.480192 6 6 0 0.373906 -1.411031 0.510120 7 1 0 0.256595 -2.481157 0.402105 8 1 0 0.059927 -1.039348 1.480582 9 6 0 1.257529 -0.710053 -0.284848 10 1 0 1.841664 -1.229915 -1.043711 11 6 0 -1.454295 0.695687 -0.253623 12 1 0 -1.979209 1.252941 0.512057 13 1 0 -1.289355 1.248089 -1.170769 14 6 0 -1.458301 -0.686120 -0.254480 15 1 0 -1.296062 -1.238095 -1.172464 16 1 0 -1.988409 -1.241063 0.509420 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993635 3.8666371 2.4560114 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0501241038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 1\Da step 2 pm6 opt mo ver.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 0.000726 0.000057 0.019377 Ang= 2.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860282673 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021052 0.000023318 -0.000033916 2 1 -0.000008720 -0.000002144 0.000008159 3 6 0.000111089 0.000031743 -0.000031817 4 1 -0.000019005 -0.000018683 0.000009655 5 1 0.000000312 -0.000004272 0.000009294 6 6 0.000021665 -0.000024039 -0.000018009 7 1 0.000003873 -0.000005717 -0.000010058 8 1 -0.000017628 0.000006469 0.000003519 9 6 0.000017676 0.000001011 0.000006938 10 1 -0.000009498 0.000002862 0.000009645 11 6 -0.000097638 -0.000056343 0.000044846 12 1 0.000039566 0.000009983 -0.000005674 13 1 -0.000009027 -0.000006613 -0.000005705 14 6 -0.000036990 0.000039946 0.000015766 15 1 0.000028167 0.000004780 -0.000003141 16 1 -0.000002789 -0.000002302 0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111089 RMS 0.000029090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067747 RMS 0.000011903 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.12131 0.00112 0.00723 0.00938 0.01062 Eigenvalues --- 0.01687 0.01861 0.02305 0.02850 0.02935 Eigenvalues --- 0.03035 0.03113 0.03450 0.04081 0.04195 Eigenvalues --- 0.04351 0.04769 0.04931 0.05216 0.06139 Eigenvalues --- 0.06400 0.06493 0.07260 0.09579 0.10761 Eigenvalues --- 0.11008 0.13070 0.13354 0.25776 0.25881 Eigenvalues --- 0.25912 0.26038 0.26605 0.27152 0.27201 Eigenvalues --- 0.27530 0.27904 0.28118 0.40338 0.52171 Eigenvalues --- 0.52815 0.63831 Eigenvectors required to have negative eigenvalues: R6 R10 R14 R3 R2 1 -0.59723 -0.59525 0.18359 -0.16054 0.15835 R9 D43 D39 D5 D22 1 0.15233 0.14803 -0.13995 0.12661 -0.12426 RFO step: Lambda0=5.306740529D-08 Lambda=-3.24866869D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133579 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R2 2.60735 0.00004 0.00000 0.00005 0.00005 2.60740 R3 2.66649 -0.00001 0.00000 0.00004 0.00004 2.66653 R4 2.04445 0.00001 0.00000 0.00007 0.00007 2.04452 R5 2.05136 0.00001 0.00000 0.00005 0.00005 2.05141 R6 3.99758 -0.00007 0.00000 -0.00155 -0.00155 3.99603 R7 2.04457 0.00000 0.00000 -0.00003 -0.00003 2.04455 R8 2.05149 0.00000 0.00000 -0.00008 -0.00008 2.05141 R9 2.60764 -0.00002 0.00000 -0.00023 -0.00023 2.60741 R10 3.99403 -0.00003 0.00000 0.00215 0.00215 3.99618 R11 2.05914 0.00000 0.00000 0.00004 0.00004 2.05918 R12 2.04609 0.00001 0.00000 0.00009 0.00009 2.04618 R13 2.04711 0.00001 0.00000 0.00008 0.00008 2.04720 R14 2.61125 0.00003 0.00000 -0.00008 -0.00008 2.61116 R15 2.04727 0.00000 0.00000 -0.00008 -0.00008 2.04720 R16 2.04625 0.00000 0.00000 -0.00005 -0.00005 2.04620 A1 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A2 2.06548 0.00000 0.00000 0.00001 0.00001 2.06549 A3 2.10679 0.00000 0.00000 0.00000 0.00000 2.10679 A4 2.11131 0.00000 0.00000 -0.00014 -0.00014 2.11117 A5 2.12519 0.00000 0.00000 -0.00004 -0.00004 2.12515 A6 1.74383 0.00000 0.00000 0.00007 0.00007 1.74390 A7 1.97874 0.00000 0.00000 -0.00010 -0.00010 1.97864 A8 1.78094 0.00002 0.00000 0.00018 0.00018 1.78112 A9 1.52521 0.00000 0.00000 0.00050 0.00050 1.52571 A10 1.97852 0.00000 0.00000 0.00008 0.00008 1.97860 A11 2.11106 0.00000 0.00000 0.00002 0.00002 2.11108 A12 1.78148 0.00000 0.00000 -0.00015 -0.00015 1.78133 A13 2.12502 0.00000 0.00000 0.00019 0.00019 2.12521 A14 1.52602 0.00001 0.00000 -0.00062 -0.00062 1.52541 A15 1.74413 0.00000 0.00000 0.00001 0.00001 1.74414 A16 2.10669 0.00000 0.00000 0.00014 0.00014 2.10683 A17 2.06554 0.00000 0.00000 -0.00007 -0.00007 2.06547 A18 2.09686 0.00000 0.00000 -0.00002 -0.00002 2.09684 A19 1.56366 0.00001 0.00000 0.00020 0.00020 1.56385 A20 1.57180 -0.00001 0.00000 0.00064 0.00064 1.57245 A21 1.91776 0.00001 0.00000 0.00001 0.00000 1.91777 A22 1.99334 0.00000 0.00000 -0.00013 -0.00013 1.99321 A23 2.11029 -0.00001 0.00000 -0.00010 -0.00010 2.11019 A24 2.10580 0.00000 0.00000 -0.00011 -0.00011 2.10569 A25 1.91797 -0.00001 0.00000 0.00004 0.00003 1.91801 A26 1.57276 0.00001 0.00000 -0.00077 -0.00077 1.57199 A27 1.56420 0.00001 0.00000 -0.00006 -0.00006 1.56414 A28 2.10550 0.00000 0.00000 0.00025 0.00025 2.10575 A29 2.11002 0.00000 0.00000 0.00005 0.00005 2.11007 A30 1.99322 0.00000 0.00000 0.00002 0.00002 1.99323 D1 -0.01159 -0.00001 0.00000 -0.00060 -0.00060 -0.01219 D2 -2.73979 0.00001 0.00000 0.00024 0.00024 -2.73954 D3 1.91877 0.00001 0.00000 -0.00039 -0.00039 1.91838 D4 -2.97086 -0.00002 0.00000 -0.00060 -0.00060 -2.97146 D5 0.58413 0.00000 0.00000 0.00025 0.00025 0.58437 D6 -1.04050 0.00000 0.00000 -0.00039 -0.00038 -1.04089 D7 -2.96185 -0.00001 0.00000 -0.00070 -0.00070 -2.96255 D8 0.00041 -0.00001 0.00000 -0.00043 -0.00043 -0.00002 D9 0.00063 0.00000 0.00000 -0.00070 -0.00070 -0.00007 D10 2.96289 0.00000 0.00000 -0.00043 -0.00043 2.96245 D11 3.05313 -0.00001 0.00000 0.00225 0.00225 3.05538 D12 -1.23672 0.00000 0.00000 0.00211 0.00211 -1.23460 D13 0.90751 0.00000 0.00000 0.00227 0.00227 0.90979 D14 -1.05104 0.00000 0.00000 0.00219 0.00219 -1.04885 D15 0.94230 0.00000 0.00000 0.00205 0.00205 0.94435 D16 3.08653 0.00000 0.00000 0.00221 0.00221 3.08874 D17 0.92728 0.00000 0.00000 0.00220 0.00220 0.92948 D18 2.92062 0.00000 0.00000 0.00206 0.00206 2.92268 D19 -1.21834 0.00000 0.00000 0.00222 0.00222 -1.21612 D20 2.97223 0.00000 0.00000 -0.00073 -0.00073 2.97150 D21 0.01319 -0.00001 0.00000 -0.00100 -0.00100 0.01218 D22 -0.58465 -0.00001 0.00000 0.00011 0.00011 -0.58454 D23 2.73949 -0.00002 0.00000 -0.00016 -0.00015 2.73933 D24 1.04111 0.00000 0.00000 -0.00057 -0.00057 1.04053 D25 -1.91794 -0.00001 0.00000 -0.00084 -0.00084 -1.91879 D26 -3.08948 0.00000 0.00000 0.00253 0.00253 -3.08695 D27 -0.94511 0.00000 0.00000 0.00247 0.00247 -0.94264 D28 1.04810 0.00000 0.00000 0.00249 0.00249 1.05060 D29 1.21541 0.00000 0.00000 0.00259 0.00259 1.21800 D30 -2.92341 0.00000 0.00000 0.00253 0.00253 -2.92088 D31 -0.93019 0.00000 0.00000 0.00255 0.00255 -0.92764 D32 -0.91043 0.00000 0.00000 0.00250 0.00250 -0.90792 D33 1.23394 0.00000 0.00000 0.00245 0.00245 1.23639 D34 -3.05603 0.00000 0.00000 0.00247 0.00247 -3.05356 D35 0.00171 -0.00001 0.00000 -0.00278 -0.00278 -0.00107 D36 -1.78755 -0.00001 0.00000 -0.00195 -0.00195 -1.78950 D37 1.78238 0.00000 0.00000 -0.00281 -0.00281 1.77957 D38 -1.77826 -0.00002 0.00000 -0.00298 -0.00298 -1.78124 D39 2.71567 -0.00002 0.00000 -0.00215 -0.00215 2.71351 D40 0.00241 -0.00002 0.00000 -0.00301 -0.00301 -0.00060 D41 1.78976 -0.00001 0.00000 -0.00202 -0.00202 1.78774 D42 0.00050 -0.00001 0.00000 -0.00119 -0.00119 -0.00069 D43 -2.71276 0.00000 0.00000 -0.00204 -0.00205 -2.71480 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004507 0.001800 NO RMS Displacement 0.001336 0.001200 NO Predicted change in Energy=-1.358978D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.129795 -0.902104 -0.276111 2 1 0 -1.626057 -1.512780 -1.029887 3 6 0 -0.145899 -1.449697 0.521310 4 1 0 0.138719 -2.488559 0.419818 5 1 0 0.107290 -1.026398 1.488341 6 6 0 -0.600342 1.333794 0.501134 7 1 0 -0.660718 2.407690 0.384225 8 1 0 -0.228087 1.026841 1.473578 9 6 0 -1.357116 0.490498 -0.286227 10 1 0 -2.020050 0.900928 -1.047444 11 6 0 1.548905 -0.449930 -0.253066 12 1 0 2.160502 -0.908722 0.513677 13 1 0 1.474501 -1.027550 -1.166532 14 6 0 1.326620 0.913812 -0.261971 15 1 0 1.075161 1.426396 -1.182639 16 1 0 1.758893 1.552615 0.497984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089670 0.000000 3 C 1.379779 2.145008 0.000000 4 H 2.147157 2.483591 1.081916 0.000000 5 H 2.158500 3.095567 1.085558 1.811255 0.000000 6 C 2.425628 3.391033 2.820416 3.893996 2.654398 7 H 3.407465 4.278047 3.894004 4.961212 3.688072 8 H 2.755961 3.830318 2.654583 3.688224 2.080502 9 C 1.411069 2.153714 2.425597 3.407463 2.755822 10 H 2.153702 2.445716 3.390998 4.278056 3.830191 11 C 2.716695 3.437076 2.114605 2.568542 2.333039 12 H 3.383765 4.133462 2.369008 2.567548 2.275851 13 H 2.755166 3.141270 2.377544 2.536802 2.986239 14 C 3.054788 3.898250 2.892753 3.667707 2.883536 15 H 3.332497 3.994830 3.558981 4.332628 3.753280 16 H 3.869029 4.815488 3.555651 4.354556 3.218682 6 7 8 9 10 6 C 0.000000 7 H 1.081927 0.000000 8 H 1.085560 1.811243 0.000000 9 C 1.379780 2.147115 2.158538 0.000000 10 H 2.145003 2.483504 3.095567 1.089671 0.000000 11 C 2.893052 3.668047 2.884415 3.054581 3.897858 12 H 3.556866 4.355988 3.220741 3.869277 4.815490 13 H 3.558375 4.331845 3.753599 3.331285 3.993131 14 C 2.114686 2.568804 2.332814 2.717025 3.437635 15 H 2.377178 2.535996 2.985563 2.755981 3.142407 16 H 2.369363 2.568776 2.275150 3.384168 4.134422 11 12 13 14 15 11 C 0.000000 12 H 1.082791 0.000000 13 H 1.083329 1.818742 0.000000 14 C 1.381768 2.149097 2.146855 0.000000 15 H 2.146891 3.083542 2.486280 1.083330 0.000000 16 H 2.149036 2.493936 3.083626 1.082802 1.818767 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 1.259986 0.705986 -0.284966 2 1 0 1.845901 1.223651 -1.043983 3 6 0 0.379097 1.410197 0.509962 4 1 0 0.264904 2.480568 0.401297 5 1 0 0.063798 1.039880 1.480471 6 6 0 0.380117 -1.410219 0.509500 7 1 0 0.266756 -2.480643 0.400381 8 1 0 0.064706 -1.040622 1.480249 9 6 0 1.260457 -0.705083 -0.285219 10 1 0 1.846708 -1.222065 -1.044445 11 6 0 -1.456492 0.690517 -0.254388 12 1 0 -1.984285 1.247016 0.509929 13 1 0 -1.292697 1.242263 -1.172185 14 6 0 -1.456349 -0.691250 -0.253634 15 1 0 -1.293076 -1.244017 -1.170910 16 1 0 -1.983611 -1.246919 0.511668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992731 3.8663058 2.4557658 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0479251526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 1\Da step 2 pm6 opt mo ver.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000096 -0.000010 -0.001918 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860198460 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011570 0.000002466 -0.000015667 2 1 -0.000004062 -0.000000659 0.000003234 3 6 0.000045037 0.000003593 -0.000009903 4 1 -0.000008728 -0.000006332 0.000003330 5 1 0.000003457 -0.000001905 0.000001517 6 6 0.000029796 0.000009664 0.000002186 7 1 0.000001409 -0.000000944 0.000001436 8 1 -0.000000055 -0.000002312 -0.000002238 9 6 -0.000005164 -0.000003312 -0.000013703 10 1 -0.000002169 0.000000150 0.000001722 11 6 -0.000030935 -0.000033810 0.000021010 12 1 0.000003377 0.000002994 0.000005063 13 1 0.000004292 -0.000001189 -0.000003249 14 6 -0.000022944 0.000032753 0.000008504 15 1 -0.000006238 -0.000002392 0.000000705 16 1 0.000004499 0.000001234 -0.000003948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045037 RMS 0.000013153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027565 RMS 0.000006391 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.12001 0.00170 0.00727 0.00939 0.01061 Eigenvalues --- 0.01687 0.01859 0.02303 0.02839 0.02935 Eigenvalues --- 0.03034 0.03112 0.03434 0.04074 0.04195 Eigenvalues --- 0.04338 0.04769 0.04931 0.05215 0.06139 Eigenvalues --- 0.06400 0.06493 0.07268 0.09572 0.10763 Eigenvalues --- 0.11008 0.13071 0.13354 0.25776 0.25881 Eigenvalues --- 0.25912 0.26038 0.26605 0.27152 0.27201 Eigenvalues --- 0.27530 0.27904 0.28117 0.40338 0.52161 Eigenvalues --- 0.52807 0.63838 Eigenvectors required to have negative eigenvalues: R6 R10 R14 R3 R2 1 -0.59614 -0.59522 0.18300 -0.16113 0.15796 R9 D39 D43 D22 D5 1 0.15158 -0.14718 0.14210 -0.12722 0.12620 RFO step: Lambda0=1.576480956D-08 Lambda=-5.24952774D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048933 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R2 2.60740 0.00002 0.00000 -0.00003 -0.00003 2.60738 R3 2.66653 0.00001 0.00000 0.00007 0.00007 2.66660 R4 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R5 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R6 3.99603 -0.00003 0.00000 0.00018 0.00018 3.99621 R7 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04453 R8 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R9 2.60741 0.00002 0.00000 -0.00003 -0.00003 2.60738 R10 3.99618 -0.00003 0.00000 0.00009 0.00009 3.99626 R11 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R12 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R13 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R14 2.61116 0.00003 0.00000 -0.00002 -0.00002 2.61114 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 A1 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A2 2.06549 0.00000 0.00000 -0.00003 -0.00003 2.06546 A3 2.10679 0.00000 0.00000 0.00005 0.00005 2.10684 A4 2.11117 0.00000 0.00000 -0.00003 -0.00003 2.11113 A5 2.12515 0.00000 0.00000 0.00005 0.00005 2.12520 A6 1.74390 0.00000 0.00000 0.00011 0.00011 1.74401 A7 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97862 A8 1.78112 0.00001 0.00000 0.00017 0.00017 1.78129 A9 1.52571 0.00000 0.00000 -0.00028 -0.00028 1.52543 A10 1.97860 0.00000 0.00000 0.00002 0.00002 1.97861 A11 2.11108 0.00000 0.00000 0.00005 0.00005 2.11113 A12 1.78133 0.00000 0.00000 0.00001 0.00001 1.78135 A13 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A14 1.52541 0.00000 0.00000 -0.00004 -0.00004 1.52537 A15 1.74414 0.00000 0.00000 -0.00014 -0.00014 1.74401 A16 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A17 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06545 A18 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A19 1.56385 0.00000 0.00000 0.00013 0.00013 1.56399 A20 1.57245 0.00000 0.00000 -0.00032 -0.00032 1.57212 A21 1.91777 0.00001 0.00000 0.00012 0.00012 1.91789 A22 1.99321 0.00000 0.00000 0.00003 0.00003 1.99324 A23 2.11019 0.00000 0.00000 -0.00005 -0.00005 2.11014 A24 2.10569 0.00000 0.00000 0.00004 0.00004 2.10573 A25 1.91801 0.00000 0.00000 -0.00010 -0.00010 1.91790 A26 1.57199 0.00000 0.00000 0.00010 0.00010 1.57209 A27 1.56414 0.00000 0.00000 -0.00015 -0.00015 1.56399 A28 2.10575 0.00000 0.00000 -0.00001 -0.00001 2.10574 A29 2.11007 0.00000 0.00000 0.00006 0.00006 2.11013 A30 1.99323 0.00000 0.00000 0.00001 0.00001 1.99325 D1 -0.01219 0.00000 0.00000 0.00002 0.00002 -0.01217 D2 -2.73954 0.00000 0.00000 0.00004 0.00004 -2.73950 D3 1.91838 0.00001 0.00000 0.00029 0.00029 1.91867 D4 -2.97146 -0.00001 0.00000 -0.00010 -0.00010 -2.97156 D5 0.58437 0.00000 0.00000 -0.00008 -0.00008 0.58430 D6 -1.04089 0.00000 0.00000 0.00017 0.00017 -1.04072 D7 -2.96255 0.00000 0.00000 -0.00003 -0.00003 -2.96258 D8 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D9 -0.00007 0.00000 0.00000 0.00009 0.00009 0.00002 D10 2.96245 0.00000 0.00000 0.00017 0.00017 2.96263 D11 3.05538 0.00000 0.00000 -0.00092 -0.00092 3.05446 D12 -1.23460 0.00000 0.00000 -0.00089 -0.00089 -1.23549 D13 0.90979 0.00000 0.00000 -0.00095 -0.00095 0.90883 D14 -1.04885 0.00000 0.00000 -0.00085 -0.00085 -1.04971 D15 0.94435 0.00000 0.00000 -0.00082 -0.00082 0.94353 D16 3.08874 0.00000 0.00000 -0.00089 -0.00089 3.08785 D17 0.92948 0.00000 0.00000 -0.00093 -0.00093 0.92855 D18 2.92268 0.00000 0.00000 -0.00089 -0.00089 2.92179 D19 -1.21612 0.00000 0.00000 -0.00096 -0.00096 -1.21707 D20 2.97150 0.00000 0.00000 0.00008 0.00008 2.97158 D21 0.01218 0.00000 0.00000 0.00000 0.00000 0.01218 D22 -0.58454 0.00000 0.00000 0.00027 0.00027 -0.58427 D23 2.73933 0.00000 0.00000 0.00019 0.00019 2.73952 D24 1.04053 0.00000 0.00000 0.00014 0.00014 1.04067 D25 -1.91879 0.00000 0.00000 0.00006 0.00006 -1.91873 D26 -3.08695 0.00000 0.00000 -0.00090 -0.00090 -3.08785 D27 -0.94264 0.00000 0.00000 -0.00090 -0.00090 -0.94354 D28 1.05060 0.00000 0.00000 -0.00089 -0.00089 1.04971 D29 1.21800 0.00000 0.00000 -0.00091 -0.00091 1.21709 D30 -2.92088 0.00000 0.00000 -0.00091 -0.00091 -2.92178 D31 -0.92764 0.00000 0.00000 -0.00089 -0.00089 -0.92853 D32 -0.90792 0.00000 0.00000 -0.00090 -0.00090 -0.90882 D33 1.23639 0.00000 0.00000 -0.00089 -0.00089 1.23550 D34 -3.05356 0.00000 0.00000 -0.00088 -0.00088 -3.05444 D35 -0.00107 0.00000 0.00000 0.00107 0.00107 0.00000 D36 -1.78950 0.00000 0.00000 0.00101 0.00101 -1.78848 D37 1.77957 0.00000 0.00000 0.00084 0.00084 1.78041 D38 -1.78124 0.00000 0.00000 0.00084 0.00084 -1.78041 D39 2.71351 0.00000 0.00000 0.00078 0.00078 2.71430 D40 -0.00060 0.00000 0.00000 0.00061 0.00061 0.00001 D41 1.78774 0.00000 0.00000 0.00077 0.00077 1.78851 D42 -0.00069 0.00000 0.00000 0.00071 0.00071 0.00002 D43 -2.71480 0.00000 0.00000 0.00054 0.00054 -2.71427 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001690 0.001800 YES RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-1.836522D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0819 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(3,11) 2.1146 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0819 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R9 R(6,9) 1.3798 -DE/DX = 0.0 ! ! R10 R(6,14) 2.1147 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1406 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.3438 -DE/DX = 0.0 ! ! A3 A(3,1,9) 120.7102 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.9609 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.762 -DE/DX = 0.0 ! ! A6 A(1,3,11) 99.9181 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.3676 -DE/DX = 0.0 ! ! A8 A(4,3,11) 102.0509 -DE/DX = 0.0 ! ! A9 A(5,3,11) 87.4168 -DE/DX = 0.0 ! ! A10 A(7,6,8) 113.3654 -DE/DX = 0.0 ! ! A11 A(7,6,9) 120.9558 -DE/DX = 0.0 ! ! A12 A(7,6,14) 102.0629 -DE/DX = 0.0 ! ! A13 A(8,6,9) 121.7655 -DE/DX = 0.0 ! ! A14 A(8,6,14) 87.3994 -DE/DX = 0.0 ! ! A15 A(9,6,14) 99.9321 -DE/DX = 0.0 ! ! A16 A(1,9,6) 120.7126 -DE/DX = 0.0 ! ! A17 A(1,9,10) 118.3426 -DE/DX = 0.0 ! ! A18 A(6,9,10) 120.1398 -DE/DX = 0.0 ! ! A19 A(3,11,12) 89.6022 -DE/DX = 0.0 ! ! A20 A(3,11,13) 90.0945 -DE/DX = 0.0 ! ! A21 A(3,11,14) 109.88 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2024 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9048 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6473 -DE/DX = 0.0 ! ! A25 A(6,14,11) 109.8936 -DE/DX = 0.0 ! ! A26 A(6,14,15) 90.0685 -DE/DX = 0.0 ! ! A27 A(6,14,16) 89.6187 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6506 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.8981 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2039 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.6987 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -156.9643 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 109.915 -DE/DX = 0.0 ! ! D4 D(9,1,3,4) -170.2522 -DE/DX = 0.0 ! ! D5 D(9,1,3,5) 33.4822 -DE/DX = 0.0 ! ! D6 D(9,1,3,11) -59.6385 -DE/DX = 0.0 ! ! D7 D(2,1,9,6) -169.7415 -DE/DX = 0.0 ! ! D8 D(2,1,9,10) -0.0012 -DE/DX = 0.0 ! ! D9 D(3,1,9,6) -0.0041 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 169.7361 -DE/DX = 0.0 ! ! D11 D(1,3,11,12) 175.0603 -DE/DX = 0.0 ! ! D12 D(1,3,11,13) -70.7374 -DE/DX = 0.0 ! ! D13 D(1,3,11,14) 52.1269 -DE/DX = 0.0 ! ! D14 D(4,3,11,12) -60.095 -DE/DX = 0.0 ! ! D15 D(4,3,11,13) 54.1074 -DE/DX = 0.0 ! ! D16 D(4,3,11,14) 176.9716 -DE/DX = 0.0 ! ! D17 D(5,3,11,12) 53.255 -DE/DX = 0.0 ! ! D18 D(5,3,11,13) 167.4573 -DE/DX = 0.0 ! ! D19 D(5,3,11,14) -69.6784 -DE/DX = 0.0 ! ! D20 D(7,6,9,1) 170.2544 -DE/DX = 0.0 ! ! D21 D(7,6,9,10) 0.698 -DE/DX = 0.0 ! ! D22 D(8,6,9,1) -33.4914 -DE/DX = 0.0 ! ! D23 D(8,6,9,10) 156.9522 -DE/DX = 0.0 ! ! D24 D(14,6,9,1) 59.6181 -DE/DX = 0.0 ! ! D25 D(14,6,9,10) -109.9383 -DE/DX = 0.0 ! ! D26 D(7,6,14,11) -176.8691 -DE/DX = 0.0 ! ! D27 D(7,6,14,15) -54.0092 -DE/DX = 0.0 ! ! D28 D(7,6,14,16) 60.1947 -DE/DX = 0.0 ! ! D29 D(8,6,14,11) 69.7863 -DE/DX = 0.0 ! ! D30 D(8,6,14,15) -167.3538 -DE/DX = 0.0 ! ! D31 D(8,6,14,16) -53.1499 -DE/DX = 0.0 ! ! D32 D(9,6,14,11) -52.0202 -DE/DX = 0.0 ! ! D33 D(9,6,14,15) 70.8397 -DE/DX = 0.0 ! ! D34 D(9,6,14,16) -174.9564 -DE/DX = 0.0 ! ! D35 D(3,11,14,6) -0.0613 -DE/DX = 0.0 ! ! D36 D(3,11,14,15) -102.5306 -DE/DX = 0.0 ! ! D37 D(3,11,14,16) 101.962 -DE/DX = 0.0 ! ! D38 D(12,11,14,6) -102.0577 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 155.4729 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0344 -DE/DX = 0.0 ! ! D41 D(13,11,14,6) 102.43 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0394 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -155.5467 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.129795 -0.902104 -0.276111 2 1 0 -1.626057 -1.512780 -1.029887 3 6 0 -0.145899 -1.449697 0.521310 4 1 0 0.138719 -2.488559 0.419818 5 1 0 0.107290 -1.026398 1.488341 6 6 0 -0.600342 1.333794 0.501134 7 1 0 -0.660718 2.407690 0.384225 8 1 0 -0.228087 1.026841 1.473578 9 6 0 -1.357116 0.490498 -0.286227 10 1 0 -2.020050 0.900928 -1.047444 11 6 0 1.548905 -0.449930 -0.253066 12 1 0 2.160502 -0.908722 0.513677 13 1 0 1.474501 -1.027550 -1.166532 14 6 0 1.326620 0.913812 -0.261971 15 1 0 1.075161 1.426396 -1.182639 16 1 0 1.758893 1.552615 0.497984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089670 0.000000 3 C 1.379779 2.145008 0.000000 4 H 2.147157 2.483591 1.081916 0.000000 5 H 2.158500 3.095567 1.085558 1.811255 0.000000 6 C 2.425628 3.391033 2.820416 3.893996 2.654398 7 H 3.407465 4.278047 3.894004 4.961212 3.688072 8 H 2.755961 3.830318 2.654583 3.688224 2.080502 9 C 1.411069 2.153714 2.425597 3.407463 2.755822 10 H 2.153702 2.445716 3.390998 4.278056 3.830191 11 C 2.716695 3.437076 2.114605 2.568542 2.333039 12 H 3.383765 4.133462 2.369008 2.567548 2.275851 13 H 2.755166 3.141270 2.377544 2.536802 2.986239 14 C 3.054788 3.898250 2.892753 3.667707 2.883536 15 H 3.332497 3.994830 3.558981 4.332628 3.753280 16 H 3.869029 4.815488 3.555651 4.354556 3.218682 6 7 8 9 10 6 C 0.000000 7 H 1.081927 0.000000 8 H 1.085560 1.811243 0.000000 9 C 1.379780 2.147115 2.158538 0.000000 10 H 2.145003 2.483504 3.095567 1.089671 0.000000 11 C 2.893052 3.668047 2.884415 3.054581 3.897858 12 H 3.556866 4.355988 3.220741 3.869277 4.815490 13 H 3.558375 4.331845 3.753599 3.331285 3.993131 14 C 2.114686 2.568804 2.332814 2.717025 3.437635 15 H 2.377178 2.535996 2.985563 2.755981 3.142407 16 H 2.369363 2.568776 2.275150 3.384168 4.134422 11 12 13 14 15 11 C 0.000000 12 H 1.082791 0.000000 13 H 1.083329 1.818742 0.000000 14 C 1.381768 2.149097 2.146855 0.000000 15 H 2.146891 3.083542 2.486280 1.083330 0.000000 16 H 2.149036 2.493936 3.083626 1.082802 1.818767 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 1.259986 0.705986 -0.284966 2 1 0 1.845901 1.223651 -1.043983 3 6 0 0.379097 1.410197 0.509962 4 1 0 0.264904 2.480568 0.401297 5 1 0 0.063798 1.039880 1.480471 6 6 0 0.380117 -1.410219 0.509500 7 1 0 0.266756 -2.480643 0.400381 8 1 0 0.064706 -1.040622 1.480249 9 6 0 1.260457 -0.705083 -0.285219 10 1 0 1.846708 -1.222065 -1.044445 11 6 0 -1.456492 0.690517 -0.254388 12 1 0 -1.984285 1.247016 0.509929 13 1 0 -1.292697 1.242263 -1.172185 14 6 0 -1.456349 -0.691250 -0.253634 15 1 0 -1.293076 -1.244017 -1.170910 16 1 0 -1.983611 -1.246919 0.511668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992731 3.8663058 2.4557658 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46230 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75184 1 1 C 1S 0.42080 -0.30396 -0.28787 -0.26958 0.18327 2 1PX -0.08917 -0.01589 0.08318 -0.14995 0.01603 3 1PY -0.06856 0.06949 -0.20460 0.20388 0.12107 4 1PZ 0.05898 -0.01159 -0.06472 0.17743 0.00872 5 2 H 1S 0.13873 -0.12359 -0.13521 -0.18303 0.11914 6 3 C 1S 0.34939 -0.08919 -0.47056 0.36872 0.04128 7 1PX 0.04150 -0.11785 -0.05604 -0.05848 0.16480 8 1PY -0.09843 0.03977 -0.01117 0.08490 -0.02307 9 1PZ -0.05788 0.03545 0.05758 0.12104 -0.05064 10 4 H 1S 0.12147 -0.01622 -0.22680 0.21654 -0.00743 11 5 H 1S 0.16154 -0.00772 -0.17521 0.23630 -0.03393 12 6 C 1S 0.34932 -0.08940 0.47059 0.36865 -0.04144 13 1PX 0.04144 -0.11783 0.05600 -0.05845 -0.16478 14 1PY 0.09848 -0.03986 -0.01111 -0.08498 -0.02308 15 1PZ -0.05782 0.03548 -0.05755 0.12102 0.05071 16 7 H 1S 0.12144 -0.01633 0.22682 0.21650 0.00727 17 8 H 1S 0.16151 -0.00779 0.17527 0.23629 0.03394 18 9 C 1S 0.42076 -0.30408 0.28778 -0.26964 -0.18313 19 1PX -0.08920 -0.01581 -0.08304 -0.14980 -0.01600 20 1PY 0.06850 -0.06941 -0.20471 -0.20401 0.12123 21 1PZ 0.05901 -0.01164 0.06467 0.17735 -0.00871 22 10 H 1S 0.13871 -0.12365 0.13517 -0.18306 -0.11907 23 11 C 1S 0.27705 0.50620 -0.11925 -0.12810 -0.40898 24 1PX 0.04594 -0.04484 -0.03282 0.05737 0.03698 25 1PY -0.06283 -0.14401 -0.08522 0.08312 -0.27844 26 1PZ 0.01260 -0.00502 -0.01093 0.06219 0.00335 27 12 H 1S 0.11321 0.21070 -0.07931 -0.01910 -0.28971 28 13 H 1S 0.11893 0.19664 -0.08201 -0.05950 -0.27194 29 14 C 1S 0.27702 0.50616 0.11949 -0.12792 0.40902 30 1PX 0.04592 -0.04488 0.03283 0.05741 -0.03695 31 1PY 0.06287 0.14402 -0.08514 -0.08317 -0.27842 32 1PZ 0.01252 -0.00518 0.01093 0.06222 -0.00304 33 15 H 1S 0.11890 0.19663 0.08215 -0.05935 0.27197 34 16 H 1S 0.11320 0.21068 0.07937 -0.01899 0.28970 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 1 1 C 1S -0.28058 0.00131 0.02511 -0.01992 -0.01969 2 1PX -0.07037 0.13009 0.20770 0.18658 0.14019 3 1PY -0.16679 0.29727 -0.03789 -0.28603 0.05542 4 1PZ 0.11741 -0.23158 -0.13241 -0.16008 -0.07076 5 2 H 1S -0.25965 0.24386 0.13839 0.04715 0.10224 6 3 C 1S 0.23977 0.06019 -0.00932 -0.00419 0.02880 7 1PX -0.14996 0.01532 -0.08320 -0.24086 -0.00972 8 1PY 0.11898 0.34630 0.09868 0.04802 0.04857 9 1PZ 0.25313 -0.15522 0.15871 0.30689 0.14801 10 4 H 1S 0.18734 0.26320 0.05770 0.03528 0.03355 11 5 H 1S 0.24399 -0.14798 0.10451 0.23689 0.10549 12 6 C 1S -0.23984 0.06002 -0.00914 -0.00425 0.02876 13 1PX 0.14981 0.01558 -0.08304 -0.24084 -0.00977 14 1PY 0.11936 -0.34613 -0.09875 -0.04829 -0.04950 15 1PZ -0.25294 -0.15553 0.15895 0.30684 0.14770 16 7 H 1S -0.18748 0.26307 0.05771 0.03523 0.03420 17 8 H 1S -0.24388 -0.14811 0.10476 0.23684 0.10511 18 9 C 1S 0.28063 0.00144 0.02501 -0.01987 -0.01987 19 1PX 0.07052 0.13032 0.20760 0.18643 0.14035 20 1PY -0.16649 -0.29717 0.03815 0.28618 -0.05527 21 1PZ -0.11741 -0.23177 -0.13224 -0.16005 -0.07101 22 10 H 1S 0.25959 0.24399 0.13821 0.04724 0.10229 23 11 C 1S -0.14378 0.01024 -0.00301 -0.02071 0.02213 24 1PX 0.03177 -0.00558 -0.20028 0.10978 0.11579 25 1PY -0.09372 0.09563 0.04491 0.19069 -0.56136 26 1PZ 0.04996 -0.13624 0.42611 -0.22215 -0.02959 27 12 H 1S -0.07757 -0.02116 0.28218 -0.07453 -0.25521 28 13 H 1S -0.12487 0.11902 -0.24205 0.19877 -0.17001 29 14 C 1S 0.14378 0.01042 -0.00309 -0.02077 0.02204 30 1PX -0.03192 -0.00561 -0.20011 0.10980 0.11567 31 1PY -0.09358 -0.09589 -0.04442 -0.19089 0.56138 32 1PZ -0.04949 -0.13629 0.42625 -0.22197 -0.03020 33 15 H 1S 0.12460 0.11925 -0.24210 0.19873 -0.17011 34 16 H 1S 0.07771 -0.02116 0.28215 -0.07460 -0.25519 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46230 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.06369 0.02356 -0.06545 -0.04689 -0.02036 2 1PX 0.14284 0.28629 -0.24912 -0.04211 -0.14737 3 1PY 0.00419 0.18515 -0.02386 0.38705 0.00591 4 1PZ -0.20137 0.27474 0.20853 -0.19881 0.13711 5 2 H 1S 0.12700 0.05639 -0.27203 0.22296 -0.16153 6 3 C 1S -0.05072 -0.00738 0.05263 -0.00579 0.01052 7 1PX -0.08770 0.31219 0.11605 -0.07443 0.10565 8 1PY 0.48469 -0.04632 0.01093 -0.33008 0.05633 9 1PZ -0.11747 0.22828 -0.29304 0.03794 -0.23677 10 4 H 1S 0.34737 -0.08531 0.05298 -0.26985 0.06206 11 5 H 1S -0.18664 0.09265 -0.19967 0.15899 -0.18424 12 6 C 1S 0.05076 -0.00666 -0.05275 -0.00568 -0.01051 13 1PX 0.08737 0.31370 -0.11155 -0.07408 -0.10620 14 1PY 0.48466 0.04638 0.01181 0.32977 0.05741 15 1PZ 0.11786 0.22415 0.29637 0.03676 0.23683 16 7 H 1S -0.34734 -0.08463 -0.05458 -0.26953 -0.06304 17 8 H 1S 0.18677 0.08989 0.20121 0.15797 0.18480 18 9 C 1S 0.06366 0.02264 0.06569 -0.04704 0.02020 19 1PX -0.14265 0.28290 0.25321 -0.04275 0.14699 20 1PY 0.00391 -0.18468 -0.02696 -0.38700 0.00484 21 1PZ 0.20129 0.27752 -0.20489 -0.19813 -0.13801 22 10 H 1S -0.12686 0.05259 0.27320 0.22197 0.16229 23 11 C 1S -0.02236 0.01005 0.00117 -0.00357 0.00032 24 1PX 0.00048 -0.30416 0.11728 0.16858 -0.15824 25 1PY -0.00403 0.03401 0.00201 0.10874 0.00118 26 1PZ -0.04556 -0.18757 -0.27109 0.04881 0.37586 27 12 H 1S -0.03525 0.02659 -0.20527 0.00853 0.28232 28 13 H 1S 0.02436 0.09019 0.20046 0.03167 -0.27948 29 14 C 1S 0.02240 0.01002 -0.00100 -0.00357 -0.00034 30 1PX -0.00010 -0.30237 -0.12103 0.16828 0.15873 31 1PY -0.00305 -0.03427 0.00166 -0.10866 0.00074 32 1PZ 0.04537 -0.19145 0.26855 0.04975 -0.37572 33 15 H 1S -0.02457 0.09318 -0.19910 0.03098 0.27940 34 16 H 1S 0.03473 0.02344 0.20562 0.00919 -0.28245 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01733 0.03066 0.09827 1 1 C 1S 0.00049 0.00638 -0.00426 -0.01678 0.05371 2 1PX -0.20575 0.34232 -0.22889 -0.34366 0.30366 3 1PY -0.03527 0.02201 -0.04741 -0.00936 0.00295 4 1PZ -0.25342 0.29723 -0.20904 -0.29250 0.29851 5 2 H 1S 0.05373 -0.00675 -0.03355 0.01099 -0.00102 6 3 C 1S 0.05743 -0.04458 -0.08130 0.01824 0.04924 7 1PX -0.46784 0.03617 0.47976 0.03009 -0.34795 8 1PY -0.16017 0.03857 0.14487 -0.00646 -0.09834 9 1PZ -0.26447 -0.04193 0.28366 0.02140 -0.17993 10 4 H 1S -0.04133 0.00877 0.00707 0.00187 0.02132 11 5 H 1S 0.00641 -0.09704 0.01203 0.07274 -0.01734 12 6 C 1S -0.05765 -0.04433 -0.08133 -0.01821 -0.04928 13 1PX 0.46818 0.03413 0.47989 -0.03028 0.34802 14 1PY -0.16011 -0.03785 -0.14465 -0.00642 -0.09817 15 1PZ 0.26420 -0.04316 0.28350 -0.02155 0.17981 16 7 H 1S 0.04135 0.00863 0.00709 -0.00184 -0.02129 17 8 H 1S -0.00682 -0.09705 0.01201 -0.07278 0.01735 18 9 C 1S -0.00047 0.00638 -0.00425 0.01679 -0.05369 19 1PX 0.20732 0.34142 -0.22881 0.34374 -0.30370 20 1PY -0.03531 -0.02174 0.04732 -0.00925 0.00284 21 1PZ 0.25474 0.29608 -0.20890 0.29256 -0.29849 22 10 H 1S -0.05378 -0.00652 -0.03357 -0.01099 0.00101 23 11 C 1S -0.02538 0.07518 0.04535 -0.07014 -0.05849 24 1PX 0.21909 0.47668 0.21405 -0.48711 -0.34844 25 1PY -0.02238 0.10021 0.04222 -0.07047 -0.05644 26 1PZ 0.10935 0.18564 0.09091 -0.19706 -0.14657 27 12 H 1S -0.05226 0.01027 0.04863 0.04310 -0.00076 28 13 H 1S -0.07555 0.02359 0.04270 0.03121 0.00192 29 14 C 1S 0.02569 0.07508 0.04541 0.07012 0.05850 30 1PX -0.21703 0.47785 0.21435 0.48712 0.34855 31 1PY -0.02301 -0.09981 -0.04211 -0.07014 -0.05624 32 1PZ -0.10854 0.18584 0.09084 0.19684 0.14635 33 15 H 1S 0.07579 0.02340 0.04279 -0.03135 -0.00200 34 16 H 1S 0.05219 0.00988 0.04849 -0.04302 0.00083 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20969 0.21010 0.21629 1 1 C 1S -0.14331 0.07220 0.00652 0.02404 -0.24199 2 1PX -0.05742 -0.29673 -0.00667 -0.00116 0.07238 3 1PY 0.56919 0.06210 -0.03683 0.01775 -0.15067 4 1PZ 0.04752 0.29523 -0.00623 0.00469 -0.06974 5 2 H 1S -0.11078 0.31074 0.01434 -0.02094 0.16608 6 3 C 1S -0.03961 -0.14406 0.02889 -0.01907 0.14535 7 1PX -0.13021 -0.22026 0.00093 -0.00927 0.10958 8 1PY 0.22590 0.08913 0.00241 0.03993 -0.40393 9 1PZ 0.02712 0.31196 0.00528 -0.01826 0.07979 10 4 H 1S -0.24691 0.04559 -0.02686 -0.02787 0.29820 11 5 H 1S 0.07517 -0.20588 -0.01901 0.03880 -0.28599 12 6 C 1S 0.03958 -0.14402 -0.02950 -0.01826 0.14535 13 1PX 0.13001 -0.22014 -0.00123 -0.00914 0.10922 14 1PY 0.22599 -0.08947 0.00143 -0.04001 0.40401 15 1PZ -0.02700 0.31188 -0.00568 -0.01835 0.08014 16 7 H 1S 0.24692 0.04551 0.02628 -0.02860 0.29827 17 8 H 1S -0.07518 -0.20582 0.02000 0.03846 -0.28618 18 9 C 1S 0.14332 0.07215 -0.00595 0.02413 -0.24197 19 1PX 0.05699 -0.29662 0.00653 -0.00118 0.07215 20 1PY 0.56923 -0.06246 -0.03724 -0.01671 0.15072 21 1PZ -0.04727 0.29518 0.00647 0.00448 -0.06962 22 10 H 1S 0.11082 0.31070 -0.01466 -0.02058 0.16617 23 11 C 1S -0.01088 0.00309 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0.86534 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85080 12 6 C 1S 0.00000 1.12397 13 1PX 0.00000 0.00000 0.98518 14 1PY 0.00000 0.00000 0.00000 1.08810 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.07119 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86534 17 8 H 1S 0.00000 0.85080 18 9 C 1S 0.00000 0.00000 1.10056 19 1PX 0.00000 0.00000 0.00000 1.00958 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99306 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.05071 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02285 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02274 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11570 27 12 H 1S 0.00000 0.86254 28 13 H 1S 0.00000 0.00000 0.85616 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02284 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02276 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86256 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00954 3 1PY 0.99312 4 1PZ 1.05069 5 2 H 1S 0.86250 6 3 C 1S 1.12397 7 1PX 0.98517 8 1PY 1.08815 9 1PZ 1.07112 10 4 H 1S 0.86534 11 5 H 1S 0.85080 12 6 C 1S 1.12397 13 1PX 0.98518 14 1PY 1.08810 15 1PZ 1.07119 16 7 H 1S 0.86534 17 8 H 1S 0.85080 18 9 C 1S 1.10056 19 1PX 1.00958 20 1PY 0.99306 21 1PZ 1.05071 22 10 H 1S 0.86250 23 11 C 1S 1.11900 24 1PX 1.02285 25 1PY 1.02274 26 1PZ 1.11570 27 12 H 1S 0.86254 28 13 H 1S 0.85616 29 14 C 1S 1.11900 30 1PX 1.02284 31 1PY 1.02276 32 1PZ 1.11573 33 15 H 1S 0.85614 34 16 H 1S 0.86256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153918 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862495 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268412 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865343 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850800 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268445 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 0.865344 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850799 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153910 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862496 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280298 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862542 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 C 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856156 0.000000 0.000000 0.000000 14 C 0.000000 4.280338 0.000000 0.000000 15 H 0.000000 0.000000 0.856141 0.000000 16 H 0.000000 0.000000 0.000000 0.862562 Mulliken charges: 1 1 C -0.153918 2 H 0.137505 3 C -0.268412 4 H 0.134657 5 H 0.149200 6 C -0.268445 7 H 0.134656 8 H 0.149201 9 C -0.153910 10 H 0.137504 11 C -0.280298 12 H 0.137458 13 H 0.143844 14 C -0.280338 15 H 0.143859 16 H 0.137438 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016413 3 C 0.015444 6 C 0.015412 9 C -0.016406 11 C 0.001004 14 C 0.000959 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5320 Y= 0.0000 Z= 0.1477 Tot= 0.5521 N-N= 1.440479251526D+02 E-N=-2.461457943544D+02 KE=-2.102711127307D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057668 -1.075214 2 O -0.952670 -0.971435 3 O -0.926212 -0.941260 4 O -0.805966 -0.818327 5 O -0.751844 -0.777569 6 O -0.656490 -0.680200 7 O -0.619264 -0.613092 8 O -0.588255 -0.586487 9 O -0.530470 -0.499585 10 O -0.512344 -0.489807 11 O -0.501740 -0.505150 12 O -0.462304 -0.453834 13 O -0.461046 -0.480584 14 O -0.440218 -0.447709 15 O -0.429248 -0.457706 16 O -0.327548 -0.360865 17 O -0.325326 -0.354730 18 V 0.017327 -0.260066 19 V 0.030662 -0.254564 20 V 0.098266 -0.218326 21 V 0.184954 -0.168031 22 V 0.193656 -0.188127 23 V 0.209694 -0.151716 24 V 0.210096 -0.237052 25 V 0.216293 -0.211606 26 V 0.218229 -0.178895 27 V 0.224921 -0.243716 28 V 0.229013 -0.244548 29 V 0.234955 -0.245860 30 V 0.238254 -0.189004 31 V 0.239729 -0.207083 32 V 0.244452 -0.201749 33 V 0.244615 -0.228607 34 V 0.249277 -0.209640 Total kinetic energy from orbitals=-2.102711127307D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RPM6|ZDO|C6H10|HTW14|03-Nov-2016|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint||Title Card Required||0,1|C,-1.1297950919,-0. 902103856,-0.276111056|H,-1.6260573193,-1.5127802123,-1.0298873522|C,- 0.1458992389,-1.4496972715,0.5213097928|H,0.1387192195,-2.488558788,0. 4198177616|H,0.1072896259,-1.0263981638,1.4883414611|C,-0.6003420026,1 .3337939398,0.5011341423|H,-0.6607179071,2.407690286,0.3842252709|H,-0 .2280866716,1.0268414871,1.4735776489|C,-1.3571164764,0.4904979191,-0. 2862274509|H,-2.0200497928,0.9009282386,-1.047443578|C,1.5489054378,-0 .4499295342,-0.2530657827|H,2.1605021317,-0.9087215246,0.5136771782|H, 1.474500543,-1.0275504806,-1.1665320634|C,1.3266204324,0.9138123474,-0 .261971224|H,1.0751606079,1.4263964018,-1.1826393794|H,1.7588925023,1. 5526152111,0.4979836309||Version=EM64W-G09RevD.01|State=1-A|HF=0.11286 02|RMSD=6.745e-009|RMSF=1.315e-005|Dipole=0.2066656,0.0340654,0.057534 7|PG=C01 [X(C6H10)]||@ THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 03 15:09:46 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 1\Da step 2 pm6 opt mo ver.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1297950919,-0.902103856,-0.276111056 H,0,-1.6260573193,-1.5127802123,-1.0298873522 C,0,-0.1458992389,-1.4496972715,0.5213097928 H,0,0.1387192195,-2.488558788,0.4198177616 H,0,0.1072896259,-1.0263981638,1.4883414611 C,0,-0.6003420026,1.3337939398,0.5011341423 H,0,-0.6607179071,2.407690286,0.3842252709 H,0,-0.2280866716,1.0268414871,1.4735776489 C,0,-1.3571164764,0.4904979191,-0.2862274509 H,0,-2.0200497928,0.9009282386,-1.047443578 C,0,1.5489054378,-0.4499295342,-0.2530657827 H,0,2.1605021317,-0.9087215246,0.5136771782 H,0,1.474500543,-1.0275504806,-1.1665320634 C,0,1.3266204324,0.9138123474,-0.261971224 H,0,1.0751606079,1.4263964018,-1.1826393794 H,0,1.7588925023,1.5526152111,0.4979836309 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3798 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4111 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0819 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0856 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.1146 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0819 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0856 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.3798 calculate D2E/DX2 analytically ! ! R10 R(6,14) 2.1147 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1406 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 118.3438 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 120.7102 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.9609 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.762 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 99.9181 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.3676 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 102.0509 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 87.4168 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 113.3654 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 120.9558 calculate D2E/DX2 analytically ! ! A12 A(7,6,14) 102.0629 calculate D2E/DX2 analytically ! ! A13 A(8,6,9) 121.7655 calculate D2E/DX2 analytically ! ! A14 A(8,6,14) 87.3994 calculate D2E/DX2 analytically ! ! A15 A(9,6,14) 99.9321 calculate D2E/DX2 analytically ! ! A16 A(1,9,6) 120.7126 calculate D2E/DX2 analytically ! ! A17 A(1,9,10) 118.3426 calculate D2E/DX2 analytically ! ! A18 A(6,9,10) 120.1398 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 89.6022 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 90.0945 calculate D2E/DX2 analytically ! ! A21 A(3,11,14) 109.88 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2024 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.9048 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6473 calculate D2E/DX2 analytically ! ! A25 A(6,14,11) 109.8936 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 90.0685 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 89.6187 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6506 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.8981 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2039 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.6987 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -156.9643 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 109.915 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,4) -170.2522 calculate D2E/DX2 analytically ! ! D5 D(9,1,3,5) 33.4822 calculate D2E/DX2 analytically ! ! D6 D(9,1,3,11) -59.6385 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,6) -169.7415 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,10) -0.0012 calculate D2E/DX2 analytically ! ! D9 D(3,1,9,6) -0.0041 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 169.7361 calculate D2E/DX2 analytically ! ! D11 D(1,3,11,12) 175.0603 calculate D2E/DX2 analytically ! ! D12 D(1,3,11,13) -70.7374 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,14) 52.1269 calculate D2E/DX2 analytically ! ! D14 D(4,3,11,12) -60.095 calculate D2E/DX2 analytically ! ! D15 D(4,3,11,13) 54.1074 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,14) 176.9716 calculate D2E/DX2 analytically ! ! D17 D(5,3,11,12) 53.255 calculate D2E/DX2 analytically ! ! D18 D(5,3,11,13) 167.4573 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,14) -69.6784 calculate D2E/DX2 analytically ! ! D20 D(7,6,9,1) 170.2544 calculate D2E/DX2 analytically ! ! D21 D(7,6,9,10) 0.698 calculate D2E/DX2 analytically ! ! D22 D(8,6,9,1) -33.4914 calculate D2E/DX2 analytically ! ! D23 D(8,6,9,10) 156.9522 calculate D2E/DX2 analytically ! ! D24 D(14,6,9,1) 59.6181 calculate D2E/DX2 analytically ! ! D25 D(14,6,9,10) -109.9383 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,11) -176.8691 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,15) -54.0092 calculate D2E/DX2 analytically ! ! D28 D(7,6,14,16) 60.1947 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,11) 69.7863 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,15) -167.3538 calculate D2E/DX2 analytically ! ! D31 D(8,6,14,16) -53.1499 calculate D2E/DX2 analytically ! ! D32 D(9,6,14,11) -52.0202 calculate D2E/DX2 analytically ! ! D33 D(9,6,14,15) 70.8397 calculate D2E/DX2 analytically ! ! D34 D(9,6,14,16) -174.9564 calculate D2E/DX2 analytically ! ! D35 D(3,11,14,6) -0.0613 calculate D2E/DX2 analytically ! ! D36 D(3,11,14,15) -102.5306 calculate D2E/DX2 analytically ! ! D37 D(3,11,14,16) 101.962 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,6) -102.0577 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 155.4729 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.0344 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,6) 102.43 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0394 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -155.5467 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.129795 -0.902104 -0.276111 2 1 0 -1.626057 -1.512780 -1.029887 3 6 0 -0.145899 -1.449697 0.521310 4 1 0 0.138719 -2.488559 0.419818 5 1 0 0.107290 -1.026398 1.488341 6 6 0 -0.600342 1.333794 0.501134 7 1 0 -0.660718 2.407690 0.384225 8 1 0 -0.228087 1.026841 1.473578 9 6 0 -1.357116 0.490498 -0.286227 10 1 0 -2.020050 0.900928 -1.047444 11 6 0 1.548905 -0.449930 -0.253066 12 1 0 2.160502 -0.908722 0.513677 13 1 0 1.474501 -1.027550 -1.166532 14 6 0 1.326620 0.913812 -0.261971 15 1 0 1.075161 1.426396 -1.182639 16 1 0 1.758893 1.552615 0.497984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089670 0.000000 3 C 1.379779 2.145008 0.000000 4 H 2.147157 2.483591 1.081916 0.000000 5 H 2.158500 3.095567 1.085558 1.811255 0.000000 6 C 2.425628 3.391033 2.820416 3.893996 2.654398 7 H 3.407465 4.278047 3.894004 4.961212 3.688072 8 H 2.755961 3.830318 2.654583 3.688224 2.080502 9 C 1.411069 2.153714 2.425597 3.407463 2.755822 10 H 2.153702 2.445716 3.390998 4.278056 3.830191 11 C 2.716695 3.437076 2.114605 2.568542 2.333039 12 H 3.383765 4.133462 2.369008 2.567548 2.275851 13 H 2.755166 3.141270 2.377544 2.536802 2.986239 14 C 3.054788 3.898250 2.892753 3.667707 2.883536 15 H 3.332497 3.994830 3.558981 4.332628 3.753280 16 H 3.869029 4.815488 3.555651 4.354556 3.218682 6 7 8 9 10 6 C 0.000000 7 H 1.081927 0.000000 8 H 1.085560 1.811243 0.000000 9 C 1.379780 2.147115 2.158538 0.000000 10 H 2.145003 2.483504 3.095567 1.089671 0.000000 11 C 2.893052 3.668047 2.884415 3.054581 3.897858 12 H 3.556866 4.355988 3.220741 3.869277 4.815490 13 H 3.558375 4.331845 3.753599 3.331285 3.993131 14 C 2.114686 2.568804 2.332814 2.717025 3.437635 15 H 2.377178 2.535996 2.985563 2.755981 3.142407 16 H 2.369363 2.568776 2.275150 3.384168 4.134422 11 12 13 14 15 11 C 0.000000 12 H 1.082791 0.000000 13 H 1.083329 1.818742 0.000000 14 C 1.381768 2.149097 2.146855 0.000000 15 H 2.146891 3.083542 2.486280 1.083330 0.000000 16 H 2.149036 2.493936 3.083626 1.082802 1.818767 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 1.259986 0.705986 -0.284966 2 1 0 1.845901 1.223651 -1.043983 3 6 0 0.379097 1.410197 0.509962 4 1 0 0.264904 2.480568 0.401297 5 1 0 0.063798 1.039880 1.480471 6 6 0 0.380117 -1.410219 0.509500 7 1 0 0.266756 -2.480643 0.400381 8 1 0 0.064706 -1.040622 1.480249 9 6 0 1.260457 -0.705083 -0.285219 10 1 0 1.846708 -1.222065 -1.044445 11 6 0 -1.456492 0.690517 -0.254388 12 1 0 -1.984285 1.247016 0.509929 13 1 0 -1.292697 1.242263 -1.172185 14 6 0 -1.456349 -0.691250 -0.253634 15 1 0 -1.293076 -1.244017 -1.170910 16 1 0 -1.983611 -1.246919 0.511668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992731 3.8663058 2.4557658 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.381028873209 1.334120534421 -0.538507164940 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 3.488246853348 2.312365339760 -1.972842647060 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 C3 Shell 3 SP 6 bf 6 - 9 0.716388824446 2.664886340351 0.963688576051 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 H4 Shell 4 S 6 bf 10 - 10 0.500595632792 4.687593752856 0.758340543496 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 H5 Shell 5 S 6 bf 11 - 11 0.120559975417 1.965087761374 2.797685530648 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 0.718317349003 -2.664927794466 0.962815145922 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 0.504095489799 -4.687736835795 0.756609564326 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 17 - 17 0.122276035194 -1.966490714722 2.797265153380 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 18 - 21 2.381919420400 -1.332414132017 -0.538986290596 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 22 - 22 3.489772952222 -2.309367773887 -1.973714855859 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 -2.752371360614 1.304888634389 -0.480723185520 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -3.749754951724 2.356518018583 0.963625932268 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -2.442843624612 2.347536336944 -2.215107709893 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 -2.752101078185 -1.306273409073 -0.479299276888 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.443559879205 -2.350850860224 -2.212699801817 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -3.748480652781 -2.356336066513 0.966911466338 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 144.0479251526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 1\Da step 2 pm6 opt mo ver.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860198460 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-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=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.98D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.78D-09 Max=5.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46230 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75184 1 1 C 1S 0.42080 -0.30396 -0.28787 -0.26958 0.18327 2 1PX -0.08917 -0.01589 0.08318 -0.14995 0.01603 3 1PY -0.06856 0.06949 -0.20460 0.20388 0.12107 4 1PZ 0.05898 -0.01159 -0.06472 0.17743 0.00872 5 2 H 1S 0.13873 -0.12359 -0.13521 -0.18303 0.11914 6 3 C 1S 0.34939 -0.08919 -0.47056 0.36872 0.04128 7 1PX 0.04150 -0.11785 -0.05604 -0.05848 0.16480 8 1PY -0.09843 0.03977 -0.01117 0.08490 -0.02307 9 1PZ -0.05788 0.03545 0.05758 0.12104 -0.05064 10 4 H 1S 0.12147 -0.01622 -0.22680 0.21654 -0.00743 11 5 H 1S 0.16154 -0.00772 -0.17521 0.23630 -0.03393 12 6 C 1S 0.34932 -0.08940 0.47059 0.36865 -0.04144 13 1PX 0.04144 -0.11783 0.05600 -0.05845 -0.16478 14 1PY 0.09848 -0.03986 -0.01111 -0.08498 -0.02308 15 1PZ -0.05782 0.03548 -0.05755 0.12102 0.05071 16 7 H 1S 0.12144 -0.01633 0.22682 0.21650 0.00727 17 8 H 1S 0.16151 -0.00779 0.17527 0.23629 0.03394 18 9 C 1S 0.42076 -0.30408 0.28778 -0.26964 -0.18313 19 1PX -0.08920 -0.01581 -0.08304 -0.14980 -0.01600 20 1PY 0.06850 -0.06941 -0.20471 -0.20401 0.12123 21 1PZ 0.05901 -0.01164 0.06467 0.17735 -0.00871 22 10 H 1S 0.13871 -0.12365 0.13517 -0.18306 -0.11907 23 11 C 1S 0.27705 0.50620 -0.11925 -0.12810 -0.40898 24 1PX 0.04594 -0.04484 -0.03282 0.05737 0.03698 25 1PY -0.06283 -0.14401 -0.08522 0.08312 -0.27844 26 1PZ 0.01260 -0.00502 -0.01093 0.06219 0.00335 27 12 H 1S 0.11321 0.21070 -0.07931 -0.01910 -0.28971 28 13 H 1S 0.11893 0.19664 -0.08201 -0.05950 -0.27194 29 14 C 1S 0.27702 0.50616 0.11949 -0.12792 0.40902 30 1PX 0.04592 -0.04488 0.03283 0.05741 -0.03695 31 1PY 0.06287 0.14402 -0.08514 -0.08317 -0.27842 32 1PZ 0.01252 -0.00518 0.01093 0.06222 -0.00304 33 15 H 1S 0.11890 0.19663 0.08215 -0.05935 0.27197 34 16 H 1S 0.11320 0.21068 0.07937 -0.01899 0.28970 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 1 1 C 1S -0.28058 0.00131 0.02511 -0.01992 -0.01969 2 1PX -0.07037 0.13009 0.20770 0.18658 0.14019 3 1PY -0.16679 0.29727 -0.03789 -0.28603 0.05542 4 1PZ 0.11741 -0.23158 -0.13241 -0.16008 -0.07076 5 2 H 1S -0.25965 0.24386 0.13839 0.04715 0.10224 6 3 C 1S 0.23977 0.06019 -0.00932 -0.00419 0.02880 7 1PX -0.14996 0.01532 -0.08320 -0.24086 -0.00972 8 1PY 0.11898 0.34630 0.09868 0.04802 0.04857 9 1PZ 0.25313 -0.15522 0.15871 0.30689 0.14801 10 4 H 1S 0.18734 0.26320 0.05770 0.03528 0.03355 11 5 H 1S 0.24399 -0.14798 0.10451 0.23689 0.10549 12 6 C 1S -0.23984 0.06002 -0.00914 -0.00425 0.02876 13 1PX 0.14981 0.01558 -0.08304 -0.24084 -0.00977 14 1PY 0.11936 -0.34613 -0.09875 -0.04829 -0.04950 15 1PZ -0.25294 -0.15553 0.15895 0.30684 0.14770 16 7 H 1S -0.18748 0.26307 0.05771 0.03523 0.03420 17 8 H 1S -0.24388 -0.14811 0.10476 0.23684 0.10511 18 9 C 1S 0.28063 0.00144 0.02501 -0.01987 -0.01987 19 1PX 0.07052 0.13032 0.20760 0.18643 0.14035 20 1PY -0.16649 -0.29717 0.03815 0.28618 -0.05527 21 1PZ -0.11741 -0.23177 -0.13224 -0.16005 -0.07101 22 10 H 1S 0.25959 0.24399 0.13821 0.04724 0.10229 23 11 C 1S -0.14378 0.01024 -0.00301 -0.02071 0.02213 24 1PX 0.03177 -0.00558 -0.20028 0.10978 0.11579 25 1PY -0.09372 0.09563 0.04491 0.19069 -0.56136 26 1PZ 0.04996 -0.13624 0.42611 -0.22215 -0.02959 27 12 H 1S -0.07757 -0.02116 0.28218 -0.07453 -0.25521 28 13 H 1S -0.12487 0.11902 -0.24205 0.19877 -0.17001 29 14 C 1S 0.14378 0.01042 -0.00309 -0.02077 0.02204 30 1PX -0.03192 -0.00561 -0.20011 0.10980 0.11567 31 1PY -0.09358 -0.09589 -0.04442 -0.19089 0.56138 32 1PZ -0.04949 -0.13629 0.42625 -0.22197 -0.03020 33 15 H 1S 0.12460 0.11925 -0.24210 0.19873 -0.17011 34 16 H 1S 0.07771 -0.02116 0.28215 -0.07460 -0.25519 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46230 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.06369 0.02356 -0.06545 -0.04689 -0.02036 2 1PX 0.14284 0.28629 -0.24912 -0.04211 -0.14737 3 1PY 0.00419 0.18515 -0.02386 0.38705 0.00591 4 1PZ -0.20137 0.27474 0.20853 -0.19881 0.13711 5 2 H 1S 0.12700 0.05639 -0.27203 0.22296 -0.16153 6 3 C 1S -0.05072 -0.00738 0.05263 -0.00579 0.01052 7 1PX -0.08770 0.31219 0.11605 -0.07443 0.10565 8 1PY 0.48469 -0.04632 0.01093 -0.33008 0.05633 9 1PZ -0.11747 0.22828 -0.29304 0.03794 -0.23677 10 4 H 1S 0.34737 -0.08531 0.05298 -0.26985 0.06206 11 5 H 1S -0.18664 0.09265 -0.19967 0.15899 -0.18424 12 6 C 1S 0.05076 -0.00666 -0.05275 -0.00568 -0.01051 13 1PX 0.08737 0.31370 -0.11155 -0.07408 -0.10620 14 1PY 0.48466 0.04638 0.01181 0.32977 0.05741 15 1PZ 0.11786 0.22415 0.29637 0.03676 0.23683 16 7 H 1S -0.34734 -0.08463 -0.05458 -0.26953 -0.06304 17 8 H 1S 0.18677 0.08989 0.20121 0.15797 0.18480 18 9 C 1S 0.06366 0.02264 0.06569 -0.04704 0.02020 19 1PX -0.14265 0.28290 0.25321 -0.04275 0.14699 20 1PY 0.00391 -0.18468 -0.02696 -0.38700 0.00484 21 1PZ 0.20129 0.27752 -0.20489 -0.19813 -0.13801 22 10 H 1S -0.12686 0.05259 0.27320 0.22197 0.16229 23 11 C 1S -0.02236 0.01005 0.00117 -0.00357 0.00032 24 1PX 0.00048 -0.30416 0.11728 0.16858 -0.15824 25 1PY -0.00403 0.03401 0.00201 0.10874 0.00118 26 1PZ -0.04556 -0.18757 -0.27109 0.04881 0.37586 27 12 H 1S -0.03525 0.02659 -0.20527 0.00853 0.28232 28 13 H 1S 0.02436 0.09019 0.20046 0.03167 -0.27948 29 14 C 1S 0.02240 0.01002 -0.00100 -0.00357 -0.00034 30 1PX -0.00010 -0.30237 -0.12103 0.16828 0.15873 31 1PY -0.00305 -0.03427 0.00166 -0.10866 0.00074 32 1PZ 0.04537 -0.19145 0.26855 0.04975 -0.37572 33 15 H 1S -0.02457 0.09318 -0.19910 0.03098 0.27940 34 16 H 1S 0.03473 0.02344 0.20562 0.00919 -0.28245 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01733 0.03066 0.09827 1 1 C 1S 0.00049 0.00638 -0.00426 -0.01678 0.05371 2 1PX -0.20575 0.34232 -0.22889 -0.34366 0.30366 3 1PY -0.03527 0.02201 -0.04741 -0.00936 0.00295 4 1PZ -0.25342 0.29723 -0.20904 -0.29250 0.29851 5 2 H 1S 0.05373 -0.00675 -0.03355 0.01099 -0.00102 6 3 C 1S 0.05743 -0.04458 -0.08130 0.01824 0.04924 7 1PX -0.46784 0.03617 0.47976 0.03009 -0.34795 8 1PY -0.16017 0.03857 0.14487 -0.00646 -0.09834 9 1PZ -0.26447 -0.04193 0.28366 0.02140 -0.17993 10 4 H 1S -0.04133 0.00877 0.00707 0.00187 0.02132 11 5 H 1S 0.00641 -0.09704 0.01203 0.07274 -0.01734 12 6 C 1S -0.05765 -0.04433 -0.08133 -0.01821 -0.04928 13 1PX 0.46818 0.03413 0.47989 -0.03028 0.34802 14 1PY -0.16011 -0.03785 -0.14465 -0.00642 -0.09817 15 1PZ 0.26420 -0.04316 0.28350 -0.02155 0.17981 16 7 H 1S 0.04135 0.00863 0.00709 -0.00184 -0.02129 17 8 H 1S -0.00682 -0.09705 0.01201 -0.07278 0.01735 18 9 C 1S -0.00047 0.00638 -0.00425 0.01679 -0.05369 19 1PX 0.20732 0.34142 -0.22881 0.34374 -0.30370 20 1PY -0.03531 -0.02174 0.04732 -0.00925 0.00284 21 1PZ 0.25474 0.29608 -0.20890 0.29256 -0.29849 22 10 H 1S -0.05378 -0.00652 -0.03357 -0.01099 0.00101 23 11 C 1S -0.02538 0.07518 0.04535 -0.07014 -0.05849 24 1PX 0.21909 0.47668 0.21405 -0.48711 -0.34844 25 1PY -0.02238 0.10021 0.04222 -0.07047 -0.05644 26 1PZ 0.10935 0.18564 0.09091 -0.19706 -0.14657 27 12 H 1S -0.05226 0.01027 0.04863 0.04310 -0.00076 28 13 H 1S -0.07555 0.02359 0.04270 0.03121 0.00192 29 14 C 1S 0.02569 0.07508 0.04541 0.07012 0.05850 30 1PX -0.21703 0.47785 0.21435 0.48712 0.34855 31 1PY -0.02301 -0.09981 -0.04211 -0.07014 -0.05624 32 1PZ -0.10854 0.18583 0.09084 0.19684 0.14635 33 15 H 1S 0.07579 0.02340 0.04279 -0.03135 -0.00200 34 16 H 1S 0.05219 0.00988 0.04849 -0.04302 0.00083 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20969 0.21010 0.21629 1 1 C 1S -0.14331 0.07220 0.00652 0.02404 -0.24198 2 1PX -0.05742 -0.29673 -0.00667 -0.00116 0.07238 3 1PY 0.56919 0.06210 -0.03683 0.01775 -0.15067 4 1PZ 0.04752 0.29523 -0.00623 0.00469 -0.06974 5 2 H 1S -0.11078 0.31074 0.01434 -0.02094 0.16608 6 3 C 1S -0.03961 -0.14406 0.02889 -0.01907 0.14535 7 1PX -0.13021 -0.22026 0.00093 -0.00927 0.10958 8 1PY 0.22590 0.08913 0.00241 0.03993 -0.40393 9 1PZ 0.02712 0.31196 0.00528 -0.01826 0.07979 10 4 H 1S -0.24691 0.04559 -0.02686 -0.02787 0.29820 11 5 H 1S 0.07517 -0.20588 -0.01901 0.03880 -0.28599 12 6 C 1S 0.03958 -0.14402 -0.02950 -0.01826 0.14535 13 1PX 0.13001 -0.22014 -0.00123 -0.00914 0.10922 14 1PY 0.22599 -0.08947 0.00143 -0.04001 0.40401 15 1PZ -0.02700 0.31188 -0.00568 -0.01835 0.08014 16 7 H 1S 0.24692 0.04551 0.02628 -0.02860 0.29827 17 8 H 1S -0.07518 -0.20582 0.02000 0.03846 -0.28618 18 9 C 1S 0.14332 0.07215 -0.00595 0.02413 -0.24197 19 1PX 0.05699 -0.29662 0.00653 -0.00118 0.07215 20 1PY 0.56923 -0.06246 -0.03724 -0.01671 0.15072 21 1PZ -0.04727 0.29518 0.00647 0.00448 -0.06962 22 10 H 1S 0.11082 0.31070 -0.01466 -0.02058 0.16617 23 11 C 1S -0.01088 0.00309 -0.20553 -0.02239 0.01612 24 1PX -0.00025 0.01147 -0.06607 0.17319 0.00055 25 1PY 0.02361 0.00173 0.62715 -0.02930 0.01615 26 1PZ -0.00048 -0.00453 -0.03136 -0.39887 -0.04774 27 12 H 1S -0.00910 0.00543 -0.16027 0.41446 0.02806 28 13 H 1S -0.00327 -0.00740 -0.17115 -0.36363 -0.06329 29 14 C 1S 0.01088 0.00308 0.20487 -0.02745 0.01625 30 1PX 0.00023 0.01139 0.07026 0.17109 0.00044 31 1PY 0.02360 -0.00197 0.62774 0.01330 -0.01623 32 1PZ 0.00050 -0.00452 0.02069 -0.39970 -0.04766 33 15 H 1S 0.00332 -0.00749 0.16208 -0.36779 -0.06334 34 16 H 1S 0.00906 0.00531 0.17056 0.41030 0.02791 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 -0.35213 -0.34043 -0.00619 0.07371 -0.15132 2 1PX 0.24865 -0.13154 0.05828 0.04245 0.07859 3 1PY -0.03099 0.05518 -0.03318 0.00457 0.28467 4 1PZ -0.17391 0.15562 -0.08049 -0.07030 -0.10170 5 2 H 1S 0.04814 0.39985 -0.05177 -0.11402 -0.11048 6 3 C 1S 0.21332 0.16700 0.39967 0.00840 -0.18654 7 1PX 0.23194 -0.01921 -0.04597 0.01079 0.05099 8 1PY -0.03834 -0.11588 0.14269 0.01551 -0.36980 9 1PZ -0.34146 0.15108 0.14488 0.01116 0.00786 10 4 H 1S -0.14871 0.00132 -0.38449 -0.00030 0.43427 11 5 H 1S 0.20156 -0.31416 -0.32124 0.00304 0.02452 12 6 C 1S -0.21332 -0.16688 0.39965 -0.00824 0.18657 13 1PX -0.23194 0.01933 -0.04574 -0.01068 -0.05084 14 1PY -0.03889 -0.11567 -0.14266 0.01543 -0.36971 15 1PZ 0.34148 -0.15116 0.14476 -0.01124 -0.00773 16 7 H 1S 0.14850 -0.00129 -0.38435 0.00014 -0.43416 17 8 H 1S -0.20150 0.31405 -0.32119 -0.00306 -0.02481 18 9 C 1S 0.35218 0.34027 -0.00634 -0.07400 0.15161 19 1PX -0.24871 0.13154 0.05831 -0.04254 -0.07869 20 1PY -0.03124 0.05544 0.03317 0.00476 0.28434 21 1PZ 0.17399 -0.15563 -0.08055 0.07040 0.10164 22 10 H 1S -0.04808 -0.39972 -0.05177 0.11442 0.11006 23 11 C 1S 0.00720 0.08898 0.09909 0.47081 -0.02664 24 1PX -0.01917 -0.03853 -0.02254 -0.13200 -0.00504 25 1PY -0.00767 -0.02374 0.06799 -0.03097 0.04030 26 1PZ -0.00286 0.01455 -0.01956 0.06227 0.02920 27 12 H 1S -0.00306 -0.07172 -0.07826 -0.40774 -0.02343 28 13 H 1S -0.00453 -0.03594 -0.10342 -0.25311 0.01883 29 14 C 1S -0.00712 -0.08899 0.09933 -0.47072 0.02673 30 1PX 0.01923 0.03852 -0.02249 0.13202 0.00499 31 1PY -0.00772 -0.02374 -0.06785 -0.03110 0.04019 32 1PZ 0.00268 -0.01451 -0.01961 -0.06238 -0.02921 33 15 H 1S 0.00429 0.03598 -0.10364 0.25295 -0.01887 34 16 H 1S 0.00315 0.07169 -0.07820 0.40773 0.02329 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S -0.29824 -0.01259 0.01763 0.06277 2 1PX -0.06797 0.01057 0.03854 0.19793 3 1PY -0.24336 0.02381 0.01479 0.05217 4 1PZ 0.12817 -0.01417 -0.02864 -0.26129 5 2 H 1S 0.39635 -0.01123 -0.05131 -0.28375 6 3 C 1S 0.09224 0.00199 0.10185 0.31163 7 1PX 0.12656 0.00431 -0.04620 -0.02340 8 1PY 0.14314 -0.02442 -0.01111 -0.08966 9 1PZ -0.22870 0.01082 0.05680 0.17356 10 4 H 1S -0.19892 0.02383 -0.06193 -0.10416 11 5 H 1S 0.17205 -0.01691 -0.12830 -0.38431 12 6 C 1S 0.09251 -0.00025 0.10163 -0.31172 13 1PX 0.12664 -0.00499 -0.04616 0.02346 14 1PY -0.14331 -0.02439 0.01135 -0.08953 15 1PZ -0.22879 -0.01002 0.05695 -0.17365 16 7 H 1S -0.19940 -0.02503 -0.06149 0.10425 17 8 H 1S 0.17199 0.01495 -0.12834 0.38441 18 9 C 1S -0.29816 0.01276 0.01744 -0.06278 19 1PX -0.06816 -0.01000 0.03849 -0.19798 20 1PY 0.24355 0.02366 -0.01507 0.05195 21 1PZ 0.12831 0.01376 -0.02863 0.26134 22 10 H 1S 0.39647 0.01056 -0.05124 0.28379 23 11 C 1S -0.04523 0.10491 -0.35998 -0.06465 24 1PX 0.00378 0.16445 0.05103 -0.01038 25 1PY -0.03316 -0.00754 -0.27287 -0.01610 26 1PZ 0.00755 -0.45077 0.05105 -0.00117 27 12 H 1S 0.04090 0.27351 0.32934 0.05584 28 13 H 1S 0.04576 -0.42353 0.37742 0.05653 29 14 C 1S -0.04479 -0.11029 -0.35843 0.06488 30 1PX 0.00374 -0.16347 0.05355 0.01033 31 1PY 0.03316 -0.00297 0.27299 -0.01626 32 1PZ 0.00737 0.45156 0.04393 0.00118 33 15 H 1S 0.04536 0.42912 0.37105 -0.05675 34 16 H 1S 0.04065 -0.26857 0.33348 -0.05608 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.05278 1.00954 3 1PY 0.02902 0.02694 0.99312 4 1PZ -0.03460 -0.00521 -0.02305 1.05069 5 2 H 1S 0.56720 0.42534 0.38033 -0.56408 0.86250 6 3 C 1S 0.29852 -0.36417 0.23865 0.25181 -0.01270 7 1PX 0.33413 0.19604 0.30662 0.62767 -0.01420 8 1PY -0.25590 0.34412 -0.06620 -0.12750 0.00701 9 1PZ -0.27040 0.51664 -0.18060 0.07670 0.02011 10 4 H 1S -0.01343 0.01603 -0.00252 -0.00267 -0.01991 11 5 H 1S 0.00167 0.02993 -0.00605 0.00069 0.07758 12 6 C 1S -0.00276 -0.00709 0.00748 -0.01580 0.03982 13 1PX -0.00241 0.00219 0.02566 -0.02080 0.05911 14 1PY -0.01311 -0.01876 0.01552 -0.00113 0.02670 15 1PZ -0.00891 -0.01479 -0.00069 -0.01489 -0.02001 16 7 H 1S 0.04892 0.00311 -0.06704 0.00971 -0.01274 17 8 H 1S -0.01652 -0.03885 0.01706 -0.03441 0.00759 18 9 C 1S 0.28492 0.01677 -0.48757 0.03081 -0.01954 19 1PX 0.01644 0.36994 -0.01329 0.24252 -0.00766 20 1PY 0.48757 0.01389 -0.64803 0.01641 -0.01995 21 1PZ 0.03098 0.24253 -0.01660 0.31153 -0.01001 22 10 H 1S -0.01954 -0.00767 0.01994 -0.01001 -0.01510 23 11 C 1S -0.00181 0.02100 0.00429 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5 H 1S 0.85080 12 6 C 1S 0.00453 1.12397 13 1PX -0.00087 -0.03117 0.98518 14 1PY 0.01641 -0.03050 -0.00294 1.08810 15 1PZ 0.00242 0.03543 -0.02437 0.04792 1.07119 16 7 H 1S 0.00060 0.55286 -0.07256 -0.80673 -0.10583 17 8 H 1S 0.04883 0.55216 -0.24670 0.30622 0.70787 18 9 C 1S -0.01653 0.29852 0.33391 0.25626 -0.27033 19 1PX -0.03882 -0.36401 0.19661 -0.34415 0.51636 20 1PY -0.01708 -0.23899 -0.30665 -0.06678 0.18092 21 1PZ -0.03440 0.25173 0.62747 0.12792 0.07673 22 10 H 1S 0.00759 -0.01270 -0.01419 -0.00703 0.02011 23 11 C 1S 0.00530 -0.00426 -0.00869 -0.00408 -0.01253 24 1PX 0.02221 -0.03245 0.00868 -0.00738 -0.01817 25 1PY -0.00136 -0.00093 -0.02250 0.01017 -0.01456 26 1PZ 0.01233 -0.01397 0.00301 -0.00281 -0.00981 27 12 H 1S 0.00606 0.00899 -0.03447 0.01420 -0.02082 28 13 H 1S 0.00108 0.00880 -0.03337 0.01339 -0.01839 29 14 C 1S -0.00851 0.01375 -0.10908 0.04827 -0.06670 30 1PX -0.05381 0.13461 -0.40009 0.14911 -0.22198 31 1PY 0.00732 -0.01941 0.08573 -0.01729 0.04984 32 1PZ -0.01921 0.04802 -0.17375 0.05790 -0.09417 33 15 H 1S 0.00253 0.00667 -0.01391 0.00271 -0.01081 34 16 H 1S 0.00586 -0.00044 -0.02487 0.00039 -0.01250 16 17 18 19 20 16 7 H 1S 0.86534 17 8 H 1S -0.00634 0.85080 18 9 C 1S -0.01343 0.00167 1.10056 19 1PX 0.01603 0.02994 0.05279 1.00958 20 1PY 0.00252 0.00608 -0.02897 -0.02693 0.99306 21 1PZ -0.00266 0.00069 -0.03462 -0.00524 0.02302 22 10 H 1S -0.01991 0.07758 0.56720 0.42557 -0.37983 23 11 C 1S 0.00903 -0.00851 -0.00625 0.03935 -0.00578 24 1PX -0.00543 -0.05384 -0.01329 0.21618 -0.02318 25 1PY -0.01367 -0.00736 -0.00012 0.02940 -0.00579 26 1PZ -0.00213 -0.01926 -0.00548 0.08632 -0.01109 27 12 H 1S -0.00198 0.00584 0.00204 -0.00865 0.00212 28 13 H 1S -0.00232 0.00253 0.00161 -0.00248 -0.00098 29 14 C 1S -0.00498 0.00531 -0.00181 0.02102 -0.00429 30 1PX -0.00258 0.02224 -0.00222 -0.00765 -0.00050 31 1PY -0.00106 0.00135 0.00068 -0.02389 0.00598 32 1PZ -0.00024 0.01234 0.00570 0.00272 -0.00784 33 15 H 1S 0.00619 0.00104 0.00072 0.02828 -0.00429 34 16 H 1S 0.00680 0.00611 0.00802 0.03158 -0.00795 21 22 23 24 25 21 1PZ 1.05071 22 10 H 1S -0.56423 0.86250 23 11 C 1S 0.02949 0.00346 1.11900 24 1PX 0.17252 0.00329 -0.01113 1.02285 25 1PY 0.02469 0.00007 0.05836 -0.00967 1.02274 26 1PZ 0.06742 0.00161 -0.00611 -0.03904 -0.00811 27 12 H 1S -0.00719 0.00248 0.55474 -0.38403 0.39889 28 13 H 1S -0.00104 0.00308 0.55443 0.14440 0.39613 29 14 C 1S 0.02366 0.00422 0.30557 0.07402 -0.49429 30 1PX -0.01320 0.02533 0.07394 0.66154 0.05203 31 1PY -0.02095 -0.00142 0.49434 -0.05154 -0.64643 32 1PZ 0.00323 0.00860 0.02998 0.22451 0.02057 33 15 H 1S 0.02083 0.00669 -0.00746 -0.01687 0.01202 34 16 H 1S 0.03349 0.00014 -0.00970 -0.01900 0.01499 26 27 28 29 30 26 1PZ 1.11570 27 12 H 1S 0.59484 0.86254 28 13 H 1S -0.69535 -0.01058 0.85616 29 14 C 1S 0.03056 -0.00972 -0.00744 1.11900 30 1PX 0.22472 -0.01904 -0.01682 -0.01111 1.02284 31 1PY -0.01961 -0.01501 -0.01203 -0.05838 0.00964 32 1PZ 0.19345 -0.01895 0.00267 -0.00604 -0.03899 33 15 H 1S 0.00262 0.07690 -0.02617 0.55445 0.14408 34 16 H 1S -0.01897 -0.02606 0.07693 0.55471 -0.38369 31 32 33 34 31 1PY 1.02276 32 1PZ 0.00819 1.11573 33 15 H 1S -0.39689 -0.69495 0.85614 34 16 H 1S -0.39827 0.59552 -0.01059 0.86256 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.00000 1.00954 3 1PY 0.00000 0.00000 0.99312 4 1PZ 0.00000 0.00000 0.00000 1.05069 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.12397 7 1PX 0.00000 0.98517 8 1PY 0.00000 0.00000 1.08815 9 1PZ 0.00000 0.00000 0.00000 1.07112 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85080 12 6 C 1S 0.00000 1.12397 13 1PX 0.00000 0.00000 0.98518 14 1PY 0.00000 0.00000 0.00000 1.08810 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.07119 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86534 17 8 H 1S 0.00000 0.85080 18 9 C 1S 0.00000 0.00000 1.10056 19 1PX 0.00000 0.00000 0.00000 1.00958 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99306 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.05071 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02285 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02274 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11570 27 12 H 1S 0.00000 0.86254 28 13 H 1S 0.00000 0.00000 0.85616 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02284 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02276 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86256 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00954 3 1PY 0.99312 4 1PZ 1.05069 5 2 H 1S 0.86250 6 3 C 1S 1.12397 7 1PX 0.98517 8 1PY 1.08815 9 1PZ 1.07112 10 4 H 1S 0.86534 11 5 H 1S 0.85080 12 6 C 1S 1.12397 13 1PX 0.98518 14 1PY 1.08810 15 1PZ 1.07119 16 7 H 1S 0.86534 17 8 H 1S 0.85080 18 9 C 1S 1.10056 19 1PX 1.00958 20 1PY 0.99306 21 1PZ 1.05071 22 10 H 1S 0.86250 23 11 C 1S 1.11900 24 1PX 1.02285 25 1PY 1.02274 26 1PZ 1.11570 27 12 H 1S 0.86254 28 13 H 1S 0.85616 29 14 C 1S 1.11900 30 1PX 1.02284 31 1PY 1.02276 32 1PZ 1.11573 33 15 H 1S 0.85614 34 16 H 1S 0.86256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153918 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862495 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268412 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865343 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850800 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268445 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 0.865344 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850799 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153910 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862496 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280298 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862542 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 C 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856156 0.000000 0.000000 0.000000 14 C 0.000000 4.280338 0.000000 0.000000 15 H 0.000000 0.000000 0.856141 0.000000 16 H 0.000000 0.000000 0.000000 0.862562 Mulliken charges: 1 1 C -0.153918 2 H 0.137505 3 C -0.268412 4 H 0.134657 5 H 0.149200 6 C -0.268445 7 H 0.134656 8 H 0.149201 9 C -0.153910 10 H 0.137504 11 C -0.280298 12 H 0.137458 13 H 0.143844 14 C -0.280338 15 H 0.143859 16 H 0.137438 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016413 3 C 0.015444 6 C 0.015412 9 C -0.016406 11 C 0.001004 14 C 0.000959 APT charges: 1 1 C -0.194415 2 H 0.154279 3 C -0.219672 4 H 0.154904 5 H 0.122217 6 C -0.219732 7 H 0.154906 8 H 0.122226 9 C -0.194325 10 H 0.154266 11 C -0.303699 12 H 0.150712 13 H 0.135664 14 C -0.303786 15 H 0.135723 16 H 0.150658 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040137 3 C 0.057449 6 C 0.057400 9 C -0.040059 11 C -0.017322 14 C -0.017405 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5320 Y= 0.0000 Z= 0.1477 Tot= 0.5521 N-N= 1.440479251526D+02 E-N=-2.461457943531D+02 KE=-2.102711127325D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057668 -1.075214 2 O -0.952670 -0.971435 3 O -0.926212 -0.941260 4 O -0.805966 -0.818327 5 O -0.751844 -0.777569 6 O -0.656490 -0.680200 7 O -0.619264 -0.613092 8 O -0.588255 -0.586487 9 O -0.530470 -0.499585 10 O -0.512344 -0.489807 11 O -0.501740 -0.505150 12 O -0.462304 -0.453834 13 O -0.461046 -0.480584 14 O -0.440218 -0.447709 15 O -0.429248 -0.457706 16 O -0.327548 -0.360865 17 O -0.325326 -0.354730 18 V 0.017327 -0.260066 19 V 0.030662 -0.254564 20 V 0.098266 -0.218326 21 V 0.184954 -0.168031 22 V 0.193656 -0.188127 23 V 0.209694 -0.151716 24 V 0.210096 -0.237052 25 V 0.216293 -0.211606 26 V 0.218229 -0.178895 27 V 0.224921 -0.243716 28 V 0.229013 -0.244548 29 V 0.234955 -0.245860 30 V 0.238254 -0.189004 31 V 0.239729 -0.207083 32 V 0.244452 -0.201749 33 V 0.244615 -0.228607 34 V 0.249277 -0.209640 Total kinetic energy from orbitals=-2.102711127325D+01 Exact polarizability: 62.769 -0.001 67.153 -6.708 -0.002 33.561 Approx polarizability: 52.487 0.000 60.148 -7.636 -0.004 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 --- -949.1113 -1.4028 -0.8042 -0.2706 -0.0061 2.3394 Low frequencies --- 3.7153 145.0423 200.5152 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5114527 4.9030031 3.6308691 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 -- -949.1113 145.0423 200.5151 Red. masses -- 6.8308 2.0453 4.7288 Frc consts -- 3.6254 0.0254 0.1120 IR Inten -- 15.7222 0.5778 2.1972 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 0.12 0.08 0.06 2 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 0.22 0.04 0.12 3 6 0.33 0.09 0.09 0.07 0.05 -0.05 0.24 0.15 0.11 4 1 0.10 0.06 0.07 0.06 0.04 -0.14 0.26 0.14 0.10 5 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 0.03 0.10 0.01 6 6 0.33 -0.09 0.09 -0.07 0.05 0.05 -0.24 0.15 -0.10 7 1 0.10 -0.06 0.07 -0.06 0.04 0.14 -0.26 0.14 -0.10 8 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 -0.03 0.10 -0.01 9 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 -0.12 0.08 -0.06 10 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 -0.22 0.04 -0.12 11 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 -0.02 -0.21 -0.09 12 1 0.19 0.05 0.08 -0.02 -0.28 0.37 0.09 -0.09 -0.12 13 1 0.19 0.05 0.08 -0.20 0.21 0.29 0.17 -0.30 -0.09 14 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 0.02 -0.21 0.09 15 1 0.19 -0.05 0.08 0.20 0.21 -0.30 -0.17 -0.30 0.09 16 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 -0.09 -0.09 0.12 4 5 6 A A A Frequencies -- 272.3238 355.1030 406.9011 Red. masses -- 2.6563 2.7483 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4117 0.6347 1.2562 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 2 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 3 6 -0.03 0.07 -0.16 0.02 0.22 -0.01 -0.05 -0.01 -0.06 4 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 5 1 -0.12 0.22 -0.14 0.02 0.47 0.07 -0.28 0.02 -0.13 6 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 0.05 -0.01 0.06 7 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 8 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 0.28 0.02 0.13 9 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 -0.03 -0.12 10 1 0.33 0.04 0.21 -0.19 0.11 -0.10 -0.39 0.01 -0.36 11 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 12 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 13 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 14 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 0.03 0.02 15 1 -0.20 0.00 0.06 0.09 0.01 -0.01 0.18 0.06 0.01 16 1 -0.03 0.01 0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 7 8 9 A A A Frequencies -- 467.4208 592.4279 662.0670 Red. masses -- 3.6321 2.3566 1.0870 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5553 3.2358 6.0068 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 2 1 0.25 0.07 0.22 -0.22 -0.05 0.08 -0.03 0.00 -0.01 3 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 -0.01 -0.01 0.01 4 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 5 1 -0.01 0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 0.02 6 6 0.09 0.02 0.08 0.03 0.09 -0.07 -0.01 0.01 0.01 7 1 0.09 0.02 0.17 -0.14 0.08 0.30 -0.02 0.01 0.02 8 1 0.01 0.13 0.00 0.10 0.48 -0.17 0.02 0.02 0.02 9 6 -0.08 0.04 -0.07 0.12 -0.13 -0.13 0.00 0.00 0.02 10 1 -0.25 0.07 -0.22 0.22 -0.05 -0.08 -0.03 0.00 -0.01 11 6 0.27 -0.07 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 12 1 0.29 -0.06 0.14 0.00 0.00 -0.01 0.41 -0.08 0.29 13 1 0.29 -0.05 0.11 0.04 -0.01 0.00 -0.47 0.08 -0.08 14 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 15 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 -0.47 -0.08 -0.08 16 1 -0.30 -0.06 -0.14 0.00 0.00 0.01 0.41 0.08 0.29 10 11 12 A A A Frequencies -- 713.0025 796.8119 863.1847 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4528 IR Inten -- 23.7626 0.0022 9.0505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.03 0.07 0.02 0.03 0.01 0.00 0.00 2 1 0.28 0.02 0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 3 6 0.00 0.04 -0.02 0.02 -0.03 0.03 0.00 0.00 0.00 4 1 0.32 0.10 0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 5 1 -0.29 -0.16 -0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 6 6 0.00 -0.04 -0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 7 1 0.32 -0.10 0.31 0.40 -0.11 0.33 0.00 0.00 -0.01 8 1 -0.29 0.16 -0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 9 6 -0.05 -0.01 -0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 10 1 0.28 -0.02 0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 11 6 0.03 0.00 0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 12 1 0.04 -0.01 0.04 -0.06 0.02 -0.04 -0.22 -0.42 0.16 13 1 -0.01 0.02 0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 14 6 0.03 0.00 0.02 0.02 0.01 0.01 0.01 0.00 -0.03 15 1 -0.01 -0.02 0.02 0.03 -0.02 0.03 0.04 -0.42 0.26 16 1 0.04 0.01 0.04 0.06 0.02 0.04 -0.22 0.42 0.16 13 14 15 A A A Frequencies -- 897.9406 924.2047 927.0052 Red. masses -- 1.2698 1.1335 1.0663 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9374 26.7490 0.8811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 2 1 0.20 0.06 0.19 -0.33 -0.02 -0.27 0.00 0.02 0.03 3 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 4 1 0.32 0.02 -0.06 0.45 0.03 0.03 -0.01 0.00 0.02 5 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 6 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 7 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 8 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.05 -0.01 -0.02 9 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 10 1 0.20 -0.06 0.19 -0.33 0.02 -0.27 0.00 0.02 -0.03 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 12 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.02 0.25 13 1 -0.23 0.01 -0.07 -0.09 -0.02 -0.03 -0.46 -0.02 -0.13 14 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 15 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 0.46 -0.02 0.13 16 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.04 -0.45 0.02 -0.25 16 17 18 A A A Frequencies -- 954.6890 973.5253 1035.6108 Red. masses -- 1.3243 1.4212 1.1318 Frc consts -- 0.7112 0.7936 0.7152 IR Inten -- 5.4575 2.0806 0.7661 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 0.01 -0.02 0.02 2 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 0.03 -0.07 0.00 3 6 -0.01 0.10 -0.03 0.02 0.02 0.02 -0.03 0.03 -0.02 4 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 0.19 0.08 0.27 5 1 0.31 -0.23 -0.01 0.20 0.00 0.07 0.39 0.02 0.12 6 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 0.03 0.03 0.02 7 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 -0.19 0.08 -0.27 8 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 -0.39 0.02 -0.12 9 6 0.04 -0.02 0.03 0.10 -0.02 0.08 -0.01 -0.02 -0.02 10 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 -0.03 -0.07 0.00 11 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 -0.05 -0.16 13 1 -0.21 -0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 -0.10 14 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.20 0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 0.10 16 1 -0.21 0.02 -0.11 0.00 0.02 0.01 0.28 -0.05 0.16 19 20 21 A A A Frequencies -- 1047.8536 1092.2873 1092.6759 Red. masses -- 1.4824 1.2135 1.3314 Frc consts -- 0.9590 0.8530 0.9365 IR Inten -- 10.1425 111.2574 2.1241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.07 0.00 -0.02 0.02 -0.01 -0.02 0.00 2 1 -0.04 -0.20 -0.06 0.00 -0.06 0.00 0.00 -0.08 -0.04 3 6 -0.01 0.10 -0.04 -0.06 -0.02 -0.05 0.06 0.03 0.04 4 1 -0.39 0.05 0.28 0.24 0.04 0.15 -0.33 -0.03 -0.10 5 1 0.15 -0.31 -0.10 0.32 0.05 0.11 -0.34 -0.14 -0.15 6 6 0.01 0.10 0.04 -0.06 0.02 -0.05 -0.06 0.03 -0.03 7 1 0.39 0.05 -0.28 0.26 -0.04 0.15 0.31 -0.03 0.09 8 1 -0.15 -0.31 0.10 0.34 -0.06 0.12 0.31 -0.13 0.14 9 6 0.01 -0.06 -0.07 0.00 0.01 0.02 0.01 -0.02 0.00 10 1 0.04 -0.20 0.06 0.00 0.05 0.00 0.00 -0.08 0.04 11 6 -0.03 0.00 -0.01 -0.04 -0.01 -0.02 0.09 0.01 0.02 12 1 0.13 0.02 0.08 0.30 0.07 0.15 -0.27 -0.09 -0.14 13 1 0.20 0.04 0.05 0.35 0.08 0.11 -0.36 -0.01 -0.07 14 6 0.03 0.00 0.01 -0.05 0.01 -0.02 -0.09 0.01 -0.02 15 1 -0.20 0.04 -0.05 0.38 -0.08 0.11 0.33 -0.01 0.07 16 1 -0.13 0.02 -0.08 0.31 -0.08 0.16 0.25 -0.09 0.13 22 23 24 A A A Frequencies -- 1132.4164 1176.4683 1247.8472 Red. masses -- 1.4926 1.2990 1.1550 Frc consts -- 1.1277 1.0593 1.0596 IR Inten -- 0.3245 3.2355 0.8771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 2 1 -0.01 -0.01 -0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 3 6 0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 4 1 -0.03 0.00 -0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 5 1 -0.07 -0.04 -0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 6 6 -0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 7 1 0.03 0.00 0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 8 1 0.07 -0.04 0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 9 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 10 1 0.01 -0.01 0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.14 0.46 -0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 13 1 -0.03 -0.44 -0.17 0.04 0.00 0.01 -0.01 0.01 0.01 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 0.03 -0.44 0.17 0.04 0.00 0.01 0.01 0.01 -0.01 16 1 -0.14 0.46 0.12 0.05 -0.01 0.03 0.04 0.00 0.03 25 26 27 A A A Frequencies -- 1298.0841 1306.1244 1324.1581 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1911 0.3251 23.8973 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 2 1 0.18 -0.30 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 3 6 -0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 4 1 -0.16 0.01 0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 5 1 -0.19 0.42 0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 6 6 -0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 7 1 -0.16 -0.01 0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 8 1 -0.19 -0.42 0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 9 6 0.04 -0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 10 1 0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 12 1 0.03 0.00 0.02 0.08 0.43 -0.23 -0.07 -0.39 0.29 13 1 0.02 -0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 15 1 0.02 0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 16 1 0.03 0.00 0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.28 28 29 30 A A A Frequencies -- 1328.2358 1388.7277 1443.9675 Red. masses -- 1.1035 2.1703 3.8999 Frc consts -- 1.1471 2.4660 4.7909 IR Inten -- 9.6667 15.5305 1.3770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.03 0.07 0.12 -0.07 0.05 -0.21 -0.04 2 1 0.06 -0.17 -0.05 0.15 -0.18 -0.18 -0.09 0.03 -0.01 3 6 -0.03 0.02 0.03 -0.10 0.07 0.12 0.03 0.08 0.06 4 1 0.26 0.01 -0.42 0.25 0.06 -0.41 -0.24 0.02 0.05 5 1 0.15 -0.44 -0.09 0.01 -0.32 -0.01 -0.25 -0.08 -0.09 6 6 0.03 0.02 -0.03 -0.10 -0.07 0.12 0.03 -0.08 0.06 7 1 -0.26 0.00 0.42 0.25 -0.06 -0.41 -0.24 -0.02 0.05 8 1 -0.15 -0.44 0.09 0.01 0.32 -0.01 -0.25 0.08 -0.09 9 6 0.02 0.03 -0.03 0.07 -0.12 -0.07 0.05 0.22 -0.04 10 1 -0.06 -0.17 0.05 0.15 0.18 -0.18 -0.09 -0.03 -0.01 11 6 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.07 0.26 -0.03 12 1 0.00 0.00 -0.01 0.05 -0.02 0.08 0.14 -0.04 0.31 13 1 0.00 0.02 0.01 0.08 -0.03 -0.02 0.30 -0.06 -0.12 14 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.07 -0.26 -0.03 15 1 0.00 0.02 -0.01 0.08 0.03 -0.02 0.30 0.05 -0.12 16 1 0.00 0.00 0.01 0.05 0.02 0.08 0.14 0.04 0.31 31 32 33 A A A Frequencies -- 1605.9121 1609.6955 2704.6748 Red. masses -- 8.9519 7.0479 1.0872 Frc consts -- 13.6022 10.7597 4.6858 IR Inten -- 1.5991 0.1672 0.7424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.35 0.12 -0.25 0.21 0.23 0.00 0.00 0.00 2 1 0.01 0.03 0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 3 6 0.12 -0.15 -0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 4 1 0.05 -0.09 -0.04 -0.02 -0.16 0.09 0.01 -0.08 0.00 5 1 0.11 0.14 -0.01 0.09 0.16 -0.09 -0.05 -0.05 0.14 6 6 0.12 0.15 -0.13 -0.20 -0.18 0.20 0.00 0.01 0.01 7 1 0.05 0.09 -0.04 0.02 -0.16 -0.09 -0.01 -0.09 0.00 8 1 0.11 -0.14 -0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 9 6 -0.14 -0.35 0.12 0.25 0.21 -0.23 0.00 0.00 0.00 10 1 0.01 -0.03 0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 11 6 0.01 0.39 0.00 0.01 0.01 0.01 -0.02 0.00 0.05 12 1 -0.11 0.00 0.18 -0.06 -0.03 -0.02 0.24 -0.27 -0.33 13 1 0.08 0.00 -0.19 0.00 -0.02 -0.02 0.06 0.26 -0.39 14 6 0.01 -0.39 0.01 -0.01 0.01 -0.01 0.02 0.00 -0.05 15 1 0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 16 1 -0.11 0.00 0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 34 35 36 A A A Frequencies -- 2708.7095 2711.7471 2735.7999 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8808 IR Inten -- 26.4498 10.0067 86.9605 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 2 1 0.09 0.08 -0.11 -0.11 -0.10 0.14 0.02 0.02 -0.02 3 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 4 1 0.05 -0.35 0.01 -0.05 0.37 -0.01 0.01 -0.06 0.00 5 1 -0.18 -0.16 0.52 0.17 0.16 -0.49 -0.01 -0.01 0.03 6 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 7 1 0.05 0.36 0.01 0.05 0.37 0.01 0.01 0.06 0.00 8 1 -0.18 0.16 0.53 -0.16 0.16 0.48 -0.01 0.01 0.03 9 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 10 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 0.02 -0.02 -0.02 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 12 1 0.03 -0.04 -0.04 0.06 -0.07 -0.09 -0.24 0.29 0.34 13 1 0.00 0.02 -0.02 0.01 0.07 -0.10 -0.06 -0.27 0.39 14 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 15 1 0.00 -0.01 -0.02 -0.01 0.07 0.10 -0.06 0.27 0.39 16 1 0.03 0.03 -0.04 -0.06 -0.07 0.09 -0.24 -0.29 0.34 37 38 39 A A A Frequencies -- 2752.0779 2758.4377 2762.5921 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.9100 90.8153 28.1944 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 2 1 -0.37 -0.32 0.47 -0.16 -0.14 0.20 -0.01 -0.01 0.02 3 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 4 1 0.02 -0.16 0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 5 1 -0.04 -0.03 0.11 0.02 0.03 -0.07 -0.10 -0.13 0.32 6 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 7 1 -0.02 -0.16 -0.01 0.04 0.28 0.03 0.06 0.50 0.05 8 1 0.04 -0.03 -0.11 0.02 -0.04 -0.07 0.10 -0.13 -0.32 9 6 -0.03 0.03 0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 10 1 0.37 -0.32 -0.47 -0.16 0.14 0.20 0.02 -0.01 -0.02 11 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 12 1 0.01 -0.01 -0.02 -0.19 0.20 0.28 0.11 -0.12 -0.16 13 1 -0.01 -0.02 0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 14 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 15 1 0.01 -0.02 -0.04 0.07 -0.21 -0.36 0.04 -0.13 -0.21 16 1 -0.01 -0.01 0.02 -0.19 -0.20 0.28 -0.11 -0.12 0.16 40 41 42 A A A Frequencies -- 2763.7522 2771.6721 2774.1421 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0528 24.7642 140.8312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.34 0.29 -0.42 -0.04 -0.03 0.04 0.04 0.03 -0.05 3 6 -0.01 0.00 0.02 -0.01 0.03 0.02 -0.01 0.01 0.01 4 1 0.01 -0.10 0.01 0.06 -0.51 0.05 0.03 -0.26 0.03 5 1 0.07 0.07 -0.20 0.09 0.12 -0.29 0.06 0.07 -0.19 6 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 0.01 0.01 -0.01 7 1 0.01 0.10 0.01 0.06 0.51 0.05 -0.03 -0.26 -0.03 8 1 0.07 -0.07 -0.20 0.09 -0.12 -0.29 -0.06 0.07 0.19 9 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.34 -0.29 -0.42 -0.04 0.03 0.04 -0.04 0.03 0.05 11 6 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 12 1 -0.07 0.07 0.11 0.12 -0.13 -0.18 0.21 -0.22 -0.31 13 1 0.03 0.10 -0.17 -0.04 -0.11 0.20 -0.07 -0.22 0.37 14 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 15 1 0.03 -0.10 -0.16 -0.04 0.12 0.20 0.07 -0.22 -0.37 16 1 -0.07 -0.07 0.11 0.13 0.13 -0.18 -0.21 -0.22 0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.23623 466.78697 734.89956 X 0.99964 -0.00012 -0.02685 Y 0.00012 1.00000 -0.00002 Z 0.02685 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11786 Rotational constants (GHZ): 4.39927 3.86631 2.45577 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.8 (Joules/Mol) 81.09365 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.68 288.50 391.81 510.91 585.44 (Kelvin) 672.51 852.37 952.57 1025.85 1146.43 1241.93 1291.93 1329.72 1333.75 1373.58 1400.68 1490.01 1507.63 1571.56 1572.11 1629.29 1692.67 1795.37 1867.65 1879.22 1905.17 1911.03 1998.07 2077.54 2310.55 2315.99 3891.42 3897.22 3901.59 3936.20 3959.62 3968.77 3974.75 3976.42 3987.81 3991.37 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= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.143 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 0.129040D-45 -45.889275 -105.663960 Total V=0 0.357038D+14 13.552714 31.206277 Vib (Bot) 0.328769D-58 -58.483109 -134.662334 Vib (Bot) 1 0.139997D+01 0.146118 0.336450 Vib (Bot) 2 0.994219D+00 -0.002518 -0.005797 Vib (Bot) 3 0.708832D+00 -0.149457 -0.344136 Vib (Bot) 4 0.517837D+00 -0.285807 -0.658094 Vib (Bot) 5 0.435810D+00 -0.360703 -0.830549 Vib (Bot) 6 0.361645D+00 -0.441718 -1.017093 Vib (Bot) 7 0.254008D+00 -0.595153 -1.370389 Vib (V=0) 0.909661D+01 0.958880 2.207902 Vib (V=0) 1 0.198658D+01 0.298105 0.686413 Vib (V=0) 2 0.161287D+01 0.207598 0.478013 Vib (V=0) 3 0.136743D+01 0.135907 0.312937 Vib (V=0) 4 0.121983D+01 0.086299 0.198712 Vib (V=0) 5 0.116327D+01 0.065681 0.151237 Vib (V=0) 6 0.111708D+01 0.048084 0.110718 Vib (V=0) 7 0.106082D+01 0.025642 0.059043 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134288D+06 5.128037 11.807741 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011572 0.000002466 -0.000015667 2 1 -0.000004062 -0.000000659 0.000003234 3 6 0.000045038 0.000003595 -0.000009903 4 1 -0.000008728 -0.000006332 0.000003330 5 1 0.000003457 -0.000001905 0.000001517 6 6 0.000029797 0.000009665 0.000002186 7 1 0.000001409 -0.000000944 0.000001437 8 1 -0.000000056 -0.000002311 -0.000002238 9 6 -0.000005163 -0.000003313 -0.000013703 10 1 -0.000002169 0.000000150 0.000001721 11 6 -0.000030936 -0.000033812 0.000021010 12 1 0.000003376 0.000002994 0.000005062 13 1 0.000004293 -0.000001189 -0.000003248 14 6 -0.000022945 0.000032753 0.000008505 15 1 -0.000006239 -0.000002392 0.000000705 16 1 0.000004500 0.000001234 -0.000003948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045038 RMS 0.000013153 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027566 RMS 0.000006391 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 --- -0.10205 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02700 0.02799 Eigenvalues --- 0.03030 0.03067 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06092 0.06243 0.07165 0.08995 0.10733 Eigenvalues --- 0.11016 0.12592 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40490 0.56158 Eigenvalues --- 0.56701 0.64387 Eigenvectors required to have negative eigenvalues: R10 R6 R14 R3 D39 1 -0.59267 -0.59266 0.16028 -0.15737 -0.15627 D43 D22 D5 R9 R2 1 0.15605 -0.13971 0.13965 0.13646 0.13645 Angle between quadratic step and forces= 82.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049032 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R2 2.60740 0.00002 0.00000 -0.00002 -0.00002 2.60738 R3 2.66653 0.00001 0.00000 0.00007 0.00007 2.66661 R4 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R5 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R6 3.99603 -0.00003 0.00000 0.00024 0.00024 3.99626 R7 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R8 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R9 2.60741 0.00002 0.00000 -0.00003 -0.00003 2.60738 R10 3.99618 -0.00003 0.00000 0.00008 0.00008 3.99626 R11 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R12 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R13 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R14 2.61116 0.00003 0.00000 -0.00002 -0.00002 2.61114 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 A1 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A2 2.06549 0.00000 0.00000 -0.00004 -0.00004 2.06545 A3 2.10679 0.00000 0.00000 0.00005 0.00005 2.10684 A4 2.11117 0.00000 0.00000 -0.00004 -0.00004 2.11113 A5 2.12515 0.00000 0.00000 0.00006 0.00006 2.12521 A6 1.74390 0.00000 0.00000 0.00011 0.00011 1.74401 A7 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97862 A8 1.78112 0.00001 0.00000 0.00022 0.00022 1.78134 A9 1.52571 0.00000 0.00000 -0.00034 -0.00034 1.52537 A10 1.97860 0.00000 0.00000 0.00002 0.00002 1.97862 A11 2.11108 0.00000 0.00000 0.00005 0.00005 2.11113 A12 1.78133 0.00000 0.00000 0.00001 0.00001 1.78134 A13 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A14 1.52541 0.00000 0.00000 -0.00004 -0.00004 1.52537 A15 1.74414 0.00000 0.00000 -0.00014 -0.00014 1.74401 A16 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A17 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06545 A18 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A19 1.56385 0.00000 0.00000 0.00015 0.00015 1.56401 A20 1.57245 0.00000 0.00000 -0.00036 -0.00036 1.57209 A21 1.91777 0.00001 0.00000 0.00013 0.00013 1.91790 A22 1.99321 0.00000 0.00000 0.00004 0.00004 1.99325 A23 2.11019 0.00000 0.00000 -0.00006 -0.00006 2.11013 A24 2.10569 0.00000 0.00000 0.00005 0.00005 2.10574 A25 1.91801 0.00000 0.00000 -0.00011 -0.00011 1.91790 A26 1.57199 0.00000 0.00000 0.00009 0.00009 1.57209 A27 1.56414 0.00000 0.00000 -0.00013 -0.00013 1.56401 A28 2.10575 0.00000 0.00000 -0.00001 -0.00001 2.10574 A29 2.11007 0.00000 0.00000 0.00006 0.00006 2.11013 A30 1.99323 0.00000 0.00000 0.00001 0.00001 1.99325 D1 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01219 D2 -2.73954 0.00000 0.00000 0.00001 0.00001 -2.73953 D3 1.91838 0.00001 0.00000 0.00034 0.00034 1.91871 D4 -2.97146 -0.00001 0.00000 -0.00013 -0.00013 -2.97159 D5 0.58437 0.00000 0.00000 -0.00012 -0.00012 0.58425 D6 -1.04089 0.00000 0.00000 0.00020 0.00020 -1.04069 D7 -2.96255 0.00000 0.00000 -0.00007 -0.00007 -2.96261 D8 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D9 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D10 2.96245 0.00000 0.00000 0.00016 0.00016 2.96261 D11 3.05538 0.00000 0.00000 -0.00093 -0.00093 3.05445 D12 -1.23460 0.00000 0.00000 -0.00089 -0.00089 -1.23549 D13 0.90979 0.00000 0.00000 -0.00096 -0.00096 0.90882 D14 -1.04885 0.00000 0.00000 -0.00085 -0.00085 -1.04971 D15 0.94435 0.00000 0.00000 -0.00081 -0.00081 0.94354 D16 3.08874 0.00000 0.00000 -0.00088 -0.00088 3.08785 D17 0.92948 0.00000 0.00000 -0.00094 -0.00094 0.92854 D18 2.92268 0.00000 0.00000 -0.00089 -0.00089 2.92179 D19 -1.21612 0.00000 0.00000 -0.00097 -0.00097 -1.21708 D20 2.97150 0.00000 0.00000 0.00009 0.00009 2.97159 D21 0.01218 0.00000 0.00000 0.00001 0.00001 0.01219 D22 -0.58454 0.00000 0.00000 0.00029 0.00029 -0.58425 D23 2.73933 0.00000 0.00000 0.00020 0.00020 2.73953 D24 1.04053 0.00000 0.00000 0.00016 0.00016 1.04069 D25 -1.91879 0.00000 0.00000 0.00007 0.00007 -1.91871 D26 -3.08695 0.00000 0.00000 -0.00090 -0.00090 -3.08785 D27 -0.94264 0.00000 0.00000 -0.00090 -0.00090 -0.94354 D28 1.05060 0.00000 0.00000 -0.00089 -0.00089 1.04971 D29 1.21800 0.00000 0.00000 -0.00091 -0.00091 1.21709 D30 -2.92088 0.00000 0.00000 -0.00091 -0.00091 -2.92178 D31 -0.92764 0.00000 0.00000 -0.00090 -0.00090 -0.92854 D32 -0.90792 0.00000 0.00000 -0.00090 -0.00090 -0.90882 D33 1.23639 0.00000 0.00000 -0.00089 -0.00089 1.23549 D34 -3.05356 0.00000 0.00000 -0.00088 -0.00088 -3.05444 D35 -0.00107 0.00000 0.00000 0.00107 0.00107 0.00000 D36 -1.78950 0.00000 0.00000 0.00103 0.00103 -1.78847 D37 1.77957 0.00000 0.00000 0.00085 0.00085 1.78043 D38 -1.78124 0.00000 0.00000 0.00081 0.00081 -1.78043 D39 2.71351 0.00000 0.00000 0.00077 0.00077 2.71429 D40 -0.00060 0.00000 0.00000 0.00060 0.00060 0.00000 D41 1.78774 0.00000 0.00000 0.00073 0.00073 1.78847 D42 -0.00069 0.00000 0.00000 0.00069 0.00069 0.00000 D43 -2.71480 0.00000 0.00000 0.00051 0.00051 -2.71429 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001686 0.001800 YES RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-1.875537D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0819 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(3,11) 2.1146 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0819 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R9 R(6,9) 1.3798 -DE/DX = 0.0 ! ! R10 R(6,14) 2.1147 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1406 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.3438 -DE/DX = 0.0 ! ! A3 A(3,1,9) 120.7102 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.9609 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.762 -DE/DX = 0.0 ! ! A6 A(1,3,11) 99.9181 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.3676 -DE/DX = 0.0 ! ! A8 A(4,3,11) 102.0509 -DE/DX = 0.0 ! ! A9 A(5,3,11) 87.4168 -DE/DX = 0.0 ! ! A10 A(7,6,8) 113.3654 -DE/DX = 0.0 ! ! A11 A(7,6,9) 120.9558 -DE/DX = 0.0 ! ! A12 A(7,6,14) 102.0629 -DE/DX = 0.0 ! ! A13 A(8,6,9) 121.7655 -DE/DX = 0.0 ! ! A14 A(8,6,14) 87.3994 -DE/DX = 0.0 ! ! A15 A(9,6,14) 99.9321 -DE/DX = 0.0 ! ! A16 A(1,9,6) 120.7126 -DE/DX = 0.0 ! ! A17 A(1,9,10) 118.3426 -DE/DX = 0.0 ! ! A18 A(6,9,10) 120.1398 -DE/DX = 0.0 ! ! A19 A(3,11,12) 89.6022 -DE/DX = 0.0 ! ! A20 A(3,11,13) 90.0945 -DE/DX = 0.0 ! ! A21 A(3,11,14) 109.88 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2024 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9048 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6473 -DE/DX = 0.0 ! ! A25 A(6,14,11) 109.8936 -DE/DX = 0.0 ! ! A26 A(6,14,15) 90.0685 -DE/DX = 0.0 ! ! A27 A(6,14,16) 89.6187 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6506 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.8981 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2039 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.6987 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -156.9643 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 109.915 -DE/DX = 0.0 ! ! D4 D(9,1,3,4) -170.2522 -DE/DX = 0.0 ! ! D5 D(9,1,3,5) 33.4822 -DE/DX = 0.0 ! ! D6 D(9,1,3,11) -59.6385 -DE/DX = 0.0 ! ! D7 D(2,1,9,6) -169.7415 -DE/DX = 0.0 ! ! D8 D(2,1,9,10) -0.0012 -DE/DX = 0.0 ! ! D9 D(3,1,9,6) -0.0041 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 169.7361 -DE/DX = 0.0 ! ! D11 D(1,3,11,12) 175.0603 -DE/DX = 0.0 ! ! D12 D(1,3,11,13) -70.7374 -DE/DX = 0.0 ! ! D13 D(1,3,11,14) 52.1269 -DE/DX = 0.0 ! ! D14 D(4,3,11,12) -60.095 -DE/DX = 0.0 ! ! D15 D(4,3,11,13) 54.1074 -DE/DX = 0.0 ! ! D16 D(4,3,11,14) 176.9716 -DE/DX = 0.0 ! ! D17 D(5,3,11,12) 53.255 -DE/DX = 0.0 ! ! D18 D(5,3,11,13) 167.4573 -DE/DX = 0.0 ! ! D19 D(5,3,11,14) -69.6784 -DE/DX = 0.0 ! ! D20 D(7,6,9,1) 170.2544 -DE/DX = 0.0 ! ! D21 D(7,6,9,10) 0.698 -DE/DX = 0.0 ! ! D22 D(8,6,9,1) -33.4914 -DE/DX = 0.0 ! ! D23 D(8,6,9,10) 156.9522 -DE/DX = 0.0 ! ! D24 D(14,6,9,1) 59.6181 -DE/DX = 0.0 ! ! D25 D(14,6,9,10) -109.9383 -DE/DX = 0.0 ! ! D26 D(7,6,14,11) -176.8691 -DE/DX = 0.0 ! ! D27 D(7,6,14,15) -54.0092 -DE/DX = 0.0 ! ! D28 D(7,6,14,16) 60.1947 -DE/DX = 0.0 ! ! D29 D(8,6,14,11) 69.7863 -DE/DX = 0.0 ! ! D30 D(8,6,14,15) -167.3538 -DE/DX = 0.0 ! ! D31 D(8,6,14,16) -53.1499 -DE/DX = 0.0 ! ! D32 D(9,6,14,11) -52.0202 -DE/DX = 0.0 ! ! D33 D(9,6,14,15) 70.8397 -DE/DX = 0.0 ! ! D34 D(9,6,14,16) -174.9564 -DE/DX = 0.0 ! ! D35 D(3,11,14,6) -0.0613 -DE/DX = 0.0 ! ! D36 D(3,11,14,15) -102.5306 -DE/DX = 0.0 ! ! D37 D(3,11,14,16) 101.962 -DE/DX = 0.0 ! ! D38 D(12,11,14,6) -102.0577 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 155.4729 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0344 -DE/DX = 0.0 ! ! D41 D(13,11,14,6) 102.43 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0394 -DE/DX = 0.0 ! ! 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9,-0.00000141,0.00000094,-0.00000144,0.00000006,0.00000231,0.00000224, 0.00000516,0.00000331,0.00001370,0.00000217,-0.00000015,-0.00000172,0. 00003094,0.00003381,-0.00002101,-0.00000338,-0.00000299,-0.00000506,-0 .00000429,0.00000119,0.00000325,0.00002295,-0.00003275,-0.00000850,0.0 0000624,0.00000239,-0.00000070,-0.00000450,-0.00000123,0.00000395|||@ SOME THINGS ARE EASY, THEY ARE ONLY HARD TO DO. -- A. EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 03 15:09:53 2016.