Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7664. 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 31-Oct-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jr814\Desktop\3rd year computational lab\Exercise1\pro duct_opt+freq_PM6_JiajunRen.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 -1.24496 -0.77495 -0.09238 H -2.0447 -1.15074 0.5722 H -1.50083 -1.13204 -1.10921 C -1.25046 0.76595 -0.09242 H -1.50844 1.12115 -1.10938 H -2.05315 1.13606 0.5718 C 0.09534 -1.40821 0.32647 H 0.18219 -1.3951 1.43424 H 0.11252 -2.47408 0.03118 C 1.26104 -0.66431 -0.25702 H 2.07324 -1.25879 -0.65993 C 1.25621 0.67352 -0.25678 H 2.0641 1.274 -0.65947 C 0.08512 1.40875 0.32693 H 0.17191 1.39578 1.4347 H 0.09463 2.47484 0.03211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 estimate D2E/DX2 ! ! R2 R(1,3) 1.1077 estimate D2E/DX2 ! ! R3 R(1,4) 1.5409 estimate D2E/DX2 ! ! R4 R(1,7) 1.5404 estimate D2E/DX2 ! ! R5 R(4,5) 1.1077 estimate D2E/DX2 ! ! R6 R(4,6) 1.1057 estimate D2E/DX2 ! ! R7 R(4,14) 1.5404 estimate D2E/DX2 ! ! R8 R(7,8) 1.1112 estimate D2E/DX2 ! ! R9 R(7,9) 1.1062 estimate D2E/DX2 ! ! R10 R(7,10) 1.5009 estimate D2E/DX2 ! ! R11 R(10,11) 1.0842 estimate D2E/DX2 ! ! R12 R(10,12) 1.3378 estimate D2E/DX2 ! ! R13 R(12,13) 1.0842 estimate D2E/DX2 ! ! R14 R(12,14) 1.5009 estimate D2E/DX2 ! ! R15 R(14,15) 1.1112 estimate D2E/DX2 ! ! R16 R(14,16) 1.1061 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.9691 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.7132 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.038 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.7551 estimate D2E/DX2 ! ! A5 A(3,1,7) 108.5464 estimate D2E/DX2 ! ! A6 A(4,1,7) 114.47 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.7557 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.7133 estimate D2E/DX2 ! ! A9 A(1,4,14) 114.468 estimate D2E/DX2 ! ! A10 A(5,4,6) 105.9695 estimate D2E/DX2 ! ! A11 A(5,4,14) 108.5458 estimate D2E/DX2 ! ! A12 A(6,4,14) 109.0396 estimate D2E/DX2 ! ! A13 A(1,7,8) 109.5246 estimate D2E/DX2 ! ! A14 A(1,7,9) 109.6977 estimate D2E/DX2 ! ! A15 A(1,7,10) 111.4879 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.0377 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.7235 estimate D2E/DX2 ! ! A18 A(9,7,10) 111.2073 estimate D2E/DX2 ! ! A19 A(7,10,11) 117.0357 estimate D2E/DX2 ! ! A20 A(7,10,12) 119.5221 estimate D2E/DX2 ! ! A21 A(11,10,12) 123.4422 estimate D2E/DX2 ! ! A22 A(10,12,13) 123.4427 estimate D2E/DX2 ! ! A23 A(10,12,14) 119.5208 estimate D2E/DX2 ! ! A24 A(13,12,14) 117.0364 estimate D2E/DX2 ! ! A25 A(4,14,12) 111.4828 estimate D2E/DX2 ! ! A26 A(4,14,15) 109.5256 estimate D2E/DX2 ! ! A27 A(4,14,16) 109.6987 estimate D2E/DX2 ! ! A28 A(12,14,15) 108.7255 estimate D2E/DX2 ! ! A29 A(12,14,16) 111.2082 estimate D2E/DX2 ! ! A30 A(15,14,16) 106.0382 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -115.5111 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0236 estimate D2E/DX2 ! ! D3 D(2,1,4,14) 122.9173 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -0.0245 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 115.463 estimate D2E/DX2 ! ! D6 D(3,1,4,14) -121.596 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 121.5487 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -122.9638 estimate D2E/DX2 ! ! D9 D(7,1,4,14) -0.0229 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -43.3691 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 72.6259 estimate D2E/DX2 ! ! D12 D(2,1,7,10) -163.7417 estimate D2E/DX2 ! ! D13 D(3,1,7,8) -158.3775 estimate D2E/DX2 ! ! D14 D(3,1,7,9) -42.3825 estimate D2E/DX2 ! ! D15 D(3,1,7,10) 81.2499 estimate D2E/DX2 ! ! D16 D(4,1,7,8) 79.935 estimate D2E/DX2 ! ! D17 D(4,1,7,9) -164.07 estimate D2E/DX2 ! ! D18 D(4,1,7,10) -40.4376 estimate D2E/DX2 ! ! D19 D(1,4,14,12) 40.471 estimate D2E/DX2 ! ! D20 D(1,4,14,15) -79.9016 estimate D2E/DX2 ! ! D21 D(1,4,14,16) 164.1017 estimate D2E/DX2 ! ! D22 D(5,4,14,12) -81.2156 estimate D2E/DX2 ! ! D23 D(5,4,14,15) 158.4119 estimate D2E/DX2 ! ! D24 D(5,4,14,16) 42.4151 estimate D2E/DX2 ! ! D25 D(6,4,14,12) 163.7751 estimate D2E/DX2 ! ! D26 D(6,4,14,15) 43.4025 estimate D2E/DX2 ! ! D27 D(6,4,14,16) -72.5942 estimate D2E/DX2 ! ! D28 D(1,7,10,11) -137.3604 estimate D2E/DX2 ! ! D29 D(1,7,10,12) 42.7374 estimate D2E/DX2 ! ! D30 D(8,7,10,11) 101.7975 estimate D2E/DX2 ! ! D31 D(8,7,10,12) -78.1048 estimate D2E/DX2 ! ! D32 D(9,7,10,11) -14.5883 estimate D2E/DX2 ! ! D33 D(9,7,10,12) 165.5095 estimate D2E/DX2 ! ! D34 D(7,10,12,13) 179.8954 estimate D2E/DX2 ! ! D35 D(7,10,12,14) -0.0031 estimate D2E/DX2 ! ! D36 D(11,10,12,13) -0.0002 estimate D2E/DX2 ! ! D37 D(11,10,12,14) -179.8987 estimate D2E/DX2 ! ! D38 D(10,12,14,4) -42.7434 estimate D2E/DX2 ! ! D39 D(10,12,14,15) 78.0982 estimate D2E/DX2 ! ! D40 D(10,12,14,16) -165.5137 estimate D2E/DX2 ! ! D41 D(13,12,14,4) 137.3517 estimate D2E/DX2 ! ! D42 D(13,12,14,15) -101.8067 estimate D2E/DX2 ! ! D43 D(13,12,14,16) 14.5814 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244956 -0.774948 -0.092377 2 1 0 -2.044702 -1.150739 0.572200 3 1 0 -1.500828 -1.132036 -1.109205 4 6 0 -1.250462 0.765948 -0.092424 5 1 0 -1.508444 1.121150 -1.109381 6 1 0 -2.053146 1.136056 0.571799 7 6 0 0.095338 -1.408210 0.326473 8 1 0 0.182187 -1.395103 1.434244 9 1 0 0.112518 -2.474080 0.031183 10 6 0 1.261036 -0.664308 -0.257023 11 1 0 2.073244 -1.258787 -0.659930 12 6 0 1.256206 0.673521 -0.256781 13 1 0 2.064096 1.274002 -0.659466 14 6 0 0.085121 1.408747 0.326927 15 1 0 0.171908 1.395775 1.434702 16 1 0 0.094625 2.474840 0.032105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105656 0.000000 3 H 1.107665 1.767278 0.000000 4 C 1.540906 2.178585 2.167688 0.000000 5 H 2.167697 2.876937 2.253199 1.107666 0.000000 6 H 2.178586 2.286811 2.876642 1.105655 1.767283 7 C 1.540404 2.169434 2.164530 2.591065 3.321363 8 H 2.179886 2.400389 3.061189 3.008877 3.957245 9 H 2.178314 2.587958 2.388400 3.517211 4.105372 10 C 2.513831 3.442692 2.927947 2.894883 3.403585 11 H 3.400980 4.299686 3.604428 3.933019 4.323725 12 C 2.894979 3.861493 3.404100 2.513750 2.927557 13 H 3.933143 4.927331 4.324346 3.400875 3.604002 14 C 2.591032 3.338753 3.321639 1.540399 2.164519 15 H 3.008573 3.484538 3.957188 2.179893 3.061268 16 H 3.517257 4.244201 4.105802 2.178320 2.388576 6 7 8 9 10 6 H 0.000000 7 C 3.339080 0.000000 8 H 3.485296 1.111248 0.000000 9 H 4.244461 1.106151 1.771334 0.000000 10 C 3.861613 1.500903 2.135032 2.162737 0.000000 11 H 4.927426 2.215272 2.824932 2.408116 1.084168 12 C 3.442716 2.453855 2.879633 3.361300 1.337838 13 H 4.299619 3.470208 3.879346 4.281795 2.136331 14 C 2.169449 2.816976 3.016148 3.894170 2.453840 15 H 2.400608 3.016018 2.790897 4.116937 2.879596 16 H 2.587766 3.894192 4.117052 4.948952 3.361303 11 12 13 14 15 11 H 0.000000 12 C 2.136327 0.000000 13 H 2.532806 1.084167 0.000000 14 C 3.470196 1.500904 2.215281 0.000000 15 H 3.879338 2.135057 2.825021 1.111245 0.000000 16 H 4.281801 2.162747 2.408132 1.106149 1.771336 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771006 -1.211931 -0.180895 2 1 0 1.144209 -2.056176 0.427746 3 1 0 1.127376 -1.399232 -1.212807 4 6 0 -0.769899 -1.212555 -0.181124 5 1 0 -1.125823 -1.399704 -1.213218 6 1 0 -1.142601 -2.057352 0.427058 7 6 0 1.408461 0.094792 0.327995 8 1 0 1.395529 0.106196 1.439109 9 1 0 2.474407 0.128635 0.034422 10 6 0 0.668298 1.299794 -0.174836 11 1 0 1.265376 2.135625 -0.521687 12 6 0 -0.669540 1.299183 -0.174756 13 1 0 -1.267430 2.134464 -0.521529 14 6 0 -1.408514 0.093463 0.328106 15 1 0 -1.395367 0.104722 1.439216 16 1 0 -2.474545 0.126348 0.034745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174325 4.6014132 2.5921943 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.456990652741 -2.290217321878 -0.341842858441 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 2.162242354262 -3.885609614338 0.808322974480 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 2.130431089362 -2.644165842641 -2.291872263454 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -1.454899106234 -2.291397331685 -0.342274537532 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.127497549218 -2.645057064150 -2.292649848391 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 H6 Shell 6 S 6 bf 12 - 12 -2.159202677211 -3.887832458947 0.807022785992 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 C7 Shell 7 SP 6 bf 13 - 16 2.661605996540 0.179131564971 0.619821370218 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 H8 Shell 8 S 6 bf 17 - 17 2.637167796707 0.200680729723 2.719522136043 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 18 - 18 4.675951030657 0.243085396762 0.065048886193 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 C10 Shell 10 SP 6 bf 19 - 22 1.262899521955 2.456253984406 -0.330392159816 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 H11 Shell 11 S 6 bf 23 - 23 2.391213194819 4.035745842590 -0.985845399062 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 C12 Shell 12 SP 6 bf 24 - 27 -1.265247150284 2.455099632931 -0.330240130736 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 H13 Shell 13 S 6 bf 28 - 28 -2.395095155154 4.033552492814 -0.985547047613 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 -2.661705747356 0.176619721296 0.620030717018 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 -2.636862396225 0.197895864835 2.719724900130 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 -4.676212692171 0.238763153110 0.065658471415 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 146.5309329082 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) = -0.175962777649E-02 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9999 ********************************************************************** 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 -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 1 1 C 1S 0.35588 0.24448 -0.38420 -0.19742 0.34967 2 1PX -0.04899 0.14707 0.07148 0.14395 0.18694 3 1PY 0.07718 0.07745 0.06890 0.15899 -0.06346 4 1PZ 0.02086 0.02815 0.00596 0.09468 -0.00589 5 2 H 1S 0.13509 0.11463 -0.18899 -0.10169 0.22194 6 3 H 1S 0.14179 0.11496 -0.17175 -0.12882 0.20130 7 4 C 1S 0.35589 -0.24427 -0.38431 -0.19745 -0.34967 8 1PX 0.04892 0.14717 -0.07147 -0.14409 0.18688 9 1PY 0.07723 -0.07736 0.06880 0.15886 0.06360 10 1PZ 0.02089 -0.02816 0.00592 0.09469 0.00598 11 5 H 1S 0.14181 -0.11486 -0.17179 -0.12883 -0.20129 12 6 H 1S 0.13508 -0.11453 -0.18905 -0.10172 -0.22193 13 7 C 1S 0.35652 0.46409 0.01521 0.36622 -0.07451 14 1PX -0.09304 0.02257 -0.02426 0.11227 -0.00738 15 1PY -0.00570 -0.00906 0.18612 0.01387 -0.27833 16 1PZ -0.03846 -0.02571 -0.00133 0.08651 -0.01342 17 8 H 1S 0.14702 0.19284 0.00665 0.21387 -0.04129 18 9 H 1S 0.12727 0.22556 -0.00179 0.21339 -0.04061 19 10 C 1S 0.35198 0.19874 0.43296 -0.20303 -0.28104 20 1PX -0.07255 0.15557 -0.13534 0.20209 -0.20583 21 1PY -0.09554 -0.07833 0.05035 -0.16569 -0.01385 22 1PZ 0.03057 0.03012 0.00070 0.09869 -0.01285 23 11 H 1S 0.10901 0.10026 0.18294 -0.11905 -0.20159 24 12 C 1S 0.35199 -0.19897 0.43284 -0.20300 0.28108 25 1PX 0.07264 0.15541 0.13538 -0.20194 -0.20580 26 1PY -0.09548 0.07845 0.05052 -0.16588 0.01370 27 1PZ 0.03056 -0.03012 0.00067 0.09871 0.01287 28 13 H 1S 0.10902 -0.10035 0.18288 -0.11903 0.20161 29 14 C 1S 0.35653 -0.46407 0.01495 0.36625 0.07447 30 1PX 0.09305 0.02255 0.02410 -0.11228 -0.00762 31 1PY -0.00561 0.00897 0.18614 0.01378 0.27831 32 1PZ -0.03848 0.02573 -0.00130 0.08652 0.01348 33 15 H 1S 0.14703 -0.19282 0.00654 0.21388 0.04129 34 16 H 1S 0.12728 -0.22555 -0.00191 0.21342 0.04058 6 7 8 9 10 O O O O O Eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 1 1 C 1S -0.18363 0.00140 0.00447 -0.00974 -0.05825 2 1PX -0.07752 -0.17109 -0.01443 -0.27365 -0.00020 3 1PY 0.10741 0.16657 -0.21294 -0.24851 0.14074 4 1PZ 0.11280 0.10015 0.38124 -0.17376 -0.22276 5 2 H 1S -0.11650 -0.08698 0.25443 -0.00353 -0.20462 6 3 H 1S -0.18159 -0.11960 -0.21757 0.07975 0.10632 7 4 C 1S 0.18362 0.00150 0.00463 -0.00970 0.05819 8 1PX -0.07758 0.17088 0.01443 0.27389 -0.00037 9 1PY -0.10737 0.16664 -0.21307 -0.24836 -0.14082 10 1PZ -0.11321 0.10010 0.38110 -0.17362 0.22267 11 5 H 1S 0.18183 -0.11943 -0.21744 0.07967 -0.10627 12 6 H 1S 0.11638 -0.08697 0.25449 -0.00337 0.20463 13 7 C 1S 0.21330 -0.02533 -0.01996 -0.01691 0.03642 14 1PX 0.12535 -0.33802 0.00864 -0.03493 0.26059 15 1PY -0.06617 -0.00926 -0.06234 0.39795 -0.00488 16 1PZ 0.22710 0.05954 0.30914 0.15225 -0.36960 17 8 H 1S 0.24187 0.02762 0.20145 0.10671 -0.25110 18 9 H 1S 0.13830 -0.24059 -0.06024 -0.05346 0.28280 19 10 C 1S -0.26397 -0.02298 0.01210 0.01783 -0.08352 20 1PX -0.17579 -0.23248 -0.07886 0.26571 -0.03469 21 1PY -0.11798 -0.29166 0.19500 -0.08142 -0.07730 22 1PZ 0.08044 0.14150 0.07000 0.22655 -0.04245 23 11 H 1S -0.27110 -0.27268 0.06106 0.02144 -0.09599 24 12 C 1S 0.26397 -0.02284 0.01227 0.01790 0.08352 25 1PX -0.17610 0.23266 0.07857 -0.26564 -0.03419 26 1PY 0.11785 -0.29138 0.19518 -0.08158 0.07734 27 1PZ -0.08055 0.14142 0.06991 0.22659 0.04246 28 13 H 1S 0.27121 -0.27252 0.06126 0.02154 0.09579 29 14 C 1S -0.21327 -0.02547 -0.02012 -0.01694 -0.03640 30 1PX 0.12506 0.33812 -0.00848 0.03468 0.26047 31 1PY 0.06636 -0.00892 -0.06242 0.39797 0.00480 32 1PZ -0.22738 0.05936 0.30887 0.15251 0.36969 33 15 H 1S -0.24203 0.02749 0.20120 0.10685 0.25120 34 16 H 1S -0.13812 -0.24068 -0.06029 -0.05359 -0.28269 11 12 13 14 15 O O O O O Eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 1 1 C 1S -0.07517 -0.04094 0.02754 -0.00119 0.01904 2 1PX 0.31149 0.00552 -0.10386 -0.02790 -0.44081 3 1PY -0.23675 -0.27619 0.20642 -0.24222 -0.03275 4 1PZ -0.18941 0.04923 -0.25167 -0.35140 0.02865 5 2 H 1S 0.09817 0.16361 -0.24593 -0.01491 -0.08069 6 3 H 1S 0.19771 -0.01866 0.14695 0.29464 -0.12527 7 4 C 1S -0.07522 0.04091 0.02755 0.00123 0.01904 8 1PX -0.31124 0.00520 0.10378 -0.02735 0.44087 9 1PY -0.23691 0.27608 0.20659 0.24215 -0.03275 10 1PZ -0.18964 -0.04915 -0.25178 0.35141 0.02806 11 5 H 1S 0.19771 0.01872 0.14711 -0.29479 -0.12470 12 6 H 1S 0.09812 -0.16353 -0.24602 0.01459 -0.08081 13 7 C 1S -0.01270 -0.09696 0.00564 -0.02405 0.00269 14 1PX 0.13269 0.43091 0.00019 0.02620 0.32984 15 1PY 0.04916 -0.00669 -0.17650 0.34543 0.03075 16 1PZ 0.10403 0.13765 0.31444 0.17511 -0.03619 17 8 H 1S 0.07019 0.04985 0.24700 0.13213 -0.03620 18 9 H 1S 0.06890 0.24445 -0.06386 -0.02155 0.27853 19 10 C 1S 0.02803 -0.03609 -0.06304 -0.01219 -0.01180 20 1PX -0.35787 0.00407 -0.10395 -0.00148 -0.26174 21 1PY -0.10471 0.27707 0.28733 -0.15087 -0.01766 22 1PZ 0.14857 -0.08755 0.04389 0.12885 -0.08669 23 11 H 1S -0.23247 0.17441 0.07765 -0.14604 -0.12176 24 12 C 1S 0.02794 0.03610 -0.06306 0.01216 -0.01182 25 1PX 0.35802 0.00428 0.10371 -0.00114 0.26174 26 1PY -0.10446 -0.27715 0.28728 0.15090 -0.01774 27 1PZ 0.14850 0.08757 0.04392 -0.12898 -0.08649 28 13 H 1S -0.23257 -0.17443 0.07753 0.14583 -0.12204 29 14 C 1S -0.01267 0.09694 0.00568 0.02407 0.00265 30 1PX -0.13300 0.43089 0.00002 0.02595 -0.32991 31 1PY 0.04905 0.00722 -0.17643 -0.34541 0.03106 32 1PZ 0.10375 -0.13773 0.31433 -0.17518 -0.03595 33 15 H 1S 0.06997 -0.04985 0.24696 -0.13215 -0.03607 34 16 H 1S 0.06919 -0.24447 -0.06381 0.02200 0.27852 16 17 18 19 20 O O V V V Eigenvalues -- -0.39558 -0.34825 0.05443 0.14747 0.15687 1 1 C 1S -0.01009 0.05134 -0.03904 0.11940 -0.14090 2 1PX -0.01295 0.00438 -0.05151 0.10565 0.59318 3 1PY -0.24173 0.10350 -0.07974 0.34561 0.08523 4 1PZ 0.27581 0.05970 -0.03143 0.12550 0.03223 5 2 H 1S 0.28394 -0.01323 0.01970 0.11471 -0.06944 6 3 H 1S -0.19629 -0.03915 0.00749 0.07810 -0.05609 7 4 C 1S 0.01007 0.05135 0.03904 0.11933 0.14098 8 1PX -0.01317 -0.00450 -0.05159 -0.10615 0.59320 9 1PY 0.24173 0.10351 0.07970 0.34549 -0.08456 10 1PZ -0.27581 0.05969 0.03144 0.12559 -0.03203 11 5 H 1S 0.19640 -0.03912 -0.00747 0.07803 0.05611 12 6 H 1S -0.28390 -0.01327 -0.01971 0.11474 0.06948 13 7 C 1S 0.01471 -0.00828 0.01485 -0.06264 -0.08397 14 1PX 0.01092 0.04306 -0.01607 0.05683 0.18860 15 1PY 0.24087 -0.04610 -0.01450 0.48056 0.05468 16 1PZ -0.20941 -0.17942 0.00340 0.04649 0.08361 17 8 H 1S -0.16843 -0.18279 0.11109 -0.00160 -0.01137 18 9 H 1S 0.07100 0.07937 -0.03232 -0.01477 -0.15956 19 10 C 1S 0.01727 0.00423 -0.00509 -0.08127 0.04962 20 1PX 0.02404 -0.01096 -0.00163 -0.07930 0.13155 21 1PY -0.25931 0.23581 -0.25880 0.19530 -0.09192 22 1PZ 0.08868 0.59123 -0.63789 -0.10973 -0.01979 23 11 H 1S -0.18565 -0.01111 0.00557 -0.12867 -0.07294 24 12 C 1S -0.01727 0.00423 0.00510 -0.08127 -0.04956 25 1PX 0.02384 0.01081 -0.00179 0.07911 0.13143 26 1PY 0.25933 0.23581 0.25878 0.19536 0.09196 27 1PZ -0.08871 0.59123 0.63790 -0.10975 0.01979 28 13 H 1S 0.18563 -0.01111 -0.00557 -0.12867 0.07293 29 14 C 1S -0.01473 -0.00828 -0.01486 -0.06265 0.08385 30 1PX 0.01110 -0.04303 -0.01609 -0.05730 0.18849 31 1PY -0.24084 -0.04613 0.01448 0.48052 -0.05440 32 1PZ 0.20942 -0.17940 -0.00338 0.04658 -0.08350 33 15 H 1S 0.16845 -0.18277 -0.11108 -0.00161 0.01127 34 16 H 1S -0.07095 0.07934 0.03230 -0.01480 0.15956 21 22 23 24 25 V V V V V Eigenvalues -- 0.17040 0.17129 0.18696 0.20205 0.21170 1 1 C 1S -0.09763 -0.15064 0.24574 -0.02952 -0.03743 2 1PX -0.05612 -0.05678 -0.23919 -0.00055 0.11061 3 1PY -0.18544 -0.30876 0.24132 -0.16649 -0.06233 4 1PZ -0.13819 -0.10287 0.15637 0.33532 0.15735 5 2 H 1S 0.04915 -0.06404 -0.02712 -0.31437 -0.14974 6 3 H 1S -0.10132 -0.00828 0.09338 0.34293 0.14252 7 4 C 1S -0.09756 0.15065 -0.24572 -0.02962 0.03740 8 1PX 0.05655 -0.05705 -0.23895 0.00059 0.11062 9 1PY -0.18537 0.30865 -0.24140 -0.16670 0.06268 10 1PZ -0.13827 0.10303 -0.15668 0.33502 -0.15767 11 5 H 1S -0.10131 0.00833 -0.09356 0.34277 -0.14284 12 6 H 1S 0.04916 0.06396 0.02725 -0.31420 0.15014 13 7 C 1S 0.24756 0.01283 -0.17486 0.05653 -0.03184 14 1PX -0.30826 0.02613 0.25122 -0.20283 -0.21229 15 1PY 0.08585 -0.47946 0.00660 0.04241 -0.00860 16 1PZ -0.28476 0.00481 0.23113 0.11898 0.31585 17 8 H 1S 0.12173 -0.01638 -0.11458 -0.18865 -0.31353 18 9 H 1S 0.03443 -0.02421 -0.03970 0.19711 0.32344 19 10 C 1S -0.16965 0.15897 0.07287 -0.05300 0.12195 20 1PX -0.12798 0.20827 0.28883 -0.03414 -0.18690 21 1PY 0.31278 -0.19980 -0.14498 0.05181 -0.10215 22 1PZ -0.09865 0.14309 -0.00430 -0.03707 -0.03250 23 11 H 1S -0.08686 -0.05796 -0.13654 0.00810 0.06944 24 12 C 1S -0.16969 -0.15897 -0.07284 -0.05303 -0.12201 25 1PX 0.12778 0.20806 0.28867 0.03412 -0.18696 26 1PY 0.31297 0.19998 0.14518 0.05190 0.10189 27 1PZ -0.09865 -0.14311 0.00431 -0.03701 0.03256 28 13 H 1S -0.08682 0.05798 0.13656 0.00812 -0.06930 29 14 C 1S 0.24760 -0.01283 0.17481 0.05659 0.03176 30 1PX 0.30824 0.02568 0.25111 0.20278 -0.21228 31 1PY 0.08619 0.47948 -0.00641 0.04252 0.00842 32 1PZ -0.28485 -0.00472 -0.23119 0.11866 -0.31569 33 15 H 1S 0.12173 0.01634 0.11464 -0.18839 0.31348 34 16 H 1S 0.03452 0.02422 0.03966 0.19693 -0.32328 26 27 28 29 30 V V V V V Eigenvalues -- 0.21357 0.22904 0.23257 0.23270 0.23819 1 1 C 1S -0.08419 -0.01212 -0.12624 -0.07116 0.09013 2 1PX -0.02610 -0.01168 -0.05892 -0.00911 0.04064 3 1PY 0.12517 -0.17676 0.06850 0.15586 -0.06620 4 1PZ -0.17929 0.21728 0.14475 -0.30744 -0.00563 5 2 H 1S 0.26003 -0.21537 0.05673 0.31446 -0.09408 6 3 H 1S -0.08946 0.18575 0.21321 -0.19004 -0.07001 7 4 C 1S -0.08420 0.01205 -0.12784 0.06819 0.09001 8 1PX 0.02594 -0.01171 0.05906 -0.00770 -0.04057 9 1PY 0.12530 0.17687 0.07211 -0.15429 -0.06613 10 1PZ -0.17920 -0.21719 0.13737 0.31075 -0.00577 11 5 H 1S -0.08945 -0.18569 0.20852 0.19503 -0.07000 12 6 H 1S 0.26001 0.21542 0.06418 -0.31306 -0.09389 13 7 C 1S -0.05707 0.22869 -0.21988 0.09095 0.27056 14 1PX -0.25286 0.01770 -0.00807 -0.02237 0.15078 15 1PY 0.01011 0.05795 0.02044 -0.02121 0.12333 16 1PZ 0.23499 -0.01864 -0.27027 0.19630 0.02808 17 8 H 1S -0.21377 -0.13300 0.36286 -0.23687 -0.17842 18 9 H 1S 0.34479 -0.17963 0.06443 0.00852 -0.28317 19 10 C 1S -0.13014 -0.38974 -0.15526 -0.21502 -0.24547 20 1PX -0.08599 0.19910 -0.12430 0.08718 -0.22409 21 1PY -0.09148 -0.01199 -0.14619 -0.15858 -0.10230 22 1PZ 0.02090 0.00726 0.08361 0.03824 0.03616 23 11 H 1S 0.21974 0.20578 0.28792 0.23370 0.35476 24 12 C 1S -0.13002 0.38975 -0.16053 0.21110 -0.24552 25 1PX 0.08621 0.19908 0.12221 0.09011 0.22417 26 1PY -0.09150 0.01214 -0.14977 0.15504 -0.10217 27 1PZ 0.02086 -0.00726 0.08445 -0.03621 0.03616 28 13 H 1S 0.21978 -0.20576 0.29346 -0.22653 0.35484 29 14 C 1S -0.05712 -0.22875 -0.21751 -0.09618 0.27056 30 1PX 0.25305 0.01767 0.00857 -0.02219 -0.15088 31 1PY 0.01031 -0.05798 0.02001 0.02181 0.12314 32 1PZ 0.23526 0.01848 -0.26548 -0.20266 0.02816 33 15 H 1S -0.21408 0.13318 0.35699 0.24544 -0.17846 34 16 H 1S 0.34507 0.17956 0.06457 -0.00694 -0.28316 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24069 0.24218 0.24733 1 1 C 1S 0.34849 0.12023 -0.38302 -0.08262 2 1PX 0.21256 0.07790 -0.03542 0.04090 3 1PY -0.11036 -0.08951 0.14057 0.10542 4 1PZ -0.04662 -0.10556 0.09137 0.10305 5 2 H 1S -0.30375 -0.09909 0.29155 0.04698 6 3 H 1S -0.31150 -0.19704 0.34330 0.12340 7 4 C 1S 0.34776 -0.12197 0.38316 0.08269 8 1PX -0.21206 0.07885 -0.03536 0.04098 9 1PY -0.10997 0.09012 -0.14061 -0.10539 10 1PZ -0.04624 0.10583 -0.09147 -0.10308 11 5 H 1S -0.31046 0.19859 -0.34344 -0.12346 12 6 H 1S -0.30309 0.10063 -0.29166 -0.04705 13 7 C 1S -0.21042 -0.06277 0.07376 -0.33546 14 1PX -0.09037 -0.25374 -0.08791 -0.10841 15 1PY 0.10171 0.03910 -0.03944 -0.02337 16 1PZ -0.02091 0.03656 -0.00377 -0.12544 17 8 H 1S 0.14753 0.00502 -0.05184 0.29733 18 9 H 1S 0.19447 0.24627 0.01515 0.23771 19 10 C 1S -0.03582 -0.16291 0.00519 -0.17668 20 1PX -0.02288 0.37553 0.14591 0.10924 21 1PY -0.04748 0.21667 0.18650 -0.23193 22 1PZ 0.00940 -0.09962 -0.06561 0.11821 23 11 H 1S 0.06316 -0.23297 -0.20699 0.23634 24 12 C 1S -0.03503 0.16307 -0.00522 0.17669 25 1PX 0.02471 0.37563 0.14611 0.10902 26 1PY -0.04852 -0.21611 -0.18640 0.23204 27 1PZ 0.00988 0.09954 0.06559 -0.11823 28 13 H 1S 0.06428 0.23269 0.20704 -0.23635 29 14 C 1S -0.21013 0.06372 -0.07376 0.33552 30 1PX 0.08907 -0.25413 -0.08796 -0.10843 31 1PY 0.10157 -0.03983 0.03940 0.02326 32 1PZ -0.02104 -0.03648 0.00381 0.12550 33 15 H 1S 0.14746 -0.00564 0.05182 -0.29740 34 16 H 1S 0.19332 -0.24717 -0.01515 -0.23775 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08738 2 1PX 0.02022 0.99660 3 1PY -0.03532 -0.02829 1.03205 4 1PZ -0.01280 -0.01288 -0.03588 1.12751 5 2 H 1S 0.50968 0.26821 -0.63203 0.49427 0.87775 6 3 H 1S 0.50559 0.25639 -0.11677 -0.80023 0.01489 7 4 C 1S 0.20388 -0.44186 0.03323 0.01651 -0.00776 8 1PX 0.44183 -0.74235 0.02599 0.01556 -0.00801 9 1PY 0.03358 -0.02666 0.09321 0.01135 -0.00516 10 1PZ 0.01665 -0.01582 0.01134 0.06679 -0.00935 11 5 H 1S -0.00654 0.00458 -0.00791 0.00294 0.03852 12 6 H 1S -0.00777 0.00802 -0.00516 -0.00935 -0.02384 13 7 C 1S 0.19896 0.15510 0.38401 0.14550 -0.00896 14 1PX -0.20113 -0.04794 -0.30765 -0.11465 0.00869 15 1PY -0.36090 -0.26394 -0.51462 -0.23714 0.00118 16 1PZ -0.14844 -0.10478 -0.23747 -0.02211 0.00213 17 8 H 1S 0.00263 -0.00140 0.00153 -0.00914 -0.01736 18 9 H 1S -0.01082 0.00503 -0.01097 -0.00161 0.00780 19 10 C 1S -0.00005 0.00188 -0.00615 0.00747 0.03593 20 1PX 0.00292 0.00722 -0.01057 0.00786 0.02677 21 1PY 0.00360 0.00860 0.00587 -0.00018 -0.04297 22 1PZ 0.00257 -0.00271 -0.02855 -0.00115 0.02096 23 11 H 1S 0.02544 0.01836 0.04451 0.01637 -0.00908 24 12 C 1S -0.01993 0.01334 -0.01368 -0.00574 0.00628 25 1PX -0.00320 -0.01598 -0.01047 -0.00525 0.00194 26 1PY 0.02906 -0.00781 0.02999 0.01222 -0.00872 27 1PZ 0.03022 0.03480 0.06213 0.02153 -0.01451 28 13 H 1S 0.00823 -0.00370 0.00447 0.00280 0.00724 29 14 C 1S -0.00075 0.00426 -0.00697 -0.00344 0.01890 30 1PX -0.01090 0.02251 0.00537 0.00229 0.01632 31 1PY -0.00226 -0.02042 0.00878 0.00407 -0.03102 32 1PZ -0.00875 -0.00420 -0.00312 -0.00148 -0.01277 33 15 H 1S -0.00688 -0.00449 -0.01096 -0.00317 0.00453 34 16 H 1S 0.03561 -0.05811 0.00781 0.00442 -0.00558 6 7 8 9 10 6 3 H 1S 0.87163 7 4 C 1S -0.00655 1.08738 8 1PX -0.00457 -0.02019 0.99654 9 1PY -0.00793 -0.03534 0.02827 1.03212 10 1PZ 0.00293 -0.01282 0.01289 -0.03590 1.12749 11 5 H 1S -0.02357 0.50559 -0.25606 -0.11664 -0.80035 12 6 H 1S 0.03849 0.50968 -0.26784 -0.63244 0.49393 13 7 C 1S 0.00084 -0.00075 -0.00425 -0.00698 -0.00343 14 1PX -0.00175 0.01090 0.02249 -0.00536 -0.00229 15 1PY 0.00527 -0.00226 0.02043 0.00880 0.00406 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0.87163 12 6 H 1S 0.01489 0.87775 13 7 C 1S 0.01972 0.01892 1.08200 14 1PX -0.01571 -0.01631 0.04082 1.07265 15 1PY -0.03116 -0.03107 -0.00480 0.00399 0.98636 16 1PZ -0.00832 -0.01277 0.02589 -0.04392 -0.00284 17 8 H 1S 0.00231 0.00453 0.50152 -0.03791 -0.00021 18 9 H 1S -0.00588 -0.00558 0.51185 0.80243 0.02585 19 10 C 1S 0.00346 0.00628 0.22970 -0.24555 0.37749 20 1PX 0.00109 -0.00194 0.20234 -0.11406 0.31397 21 1PY -0.00616 -0.00873 -0.35702 0.31736 -0.41038 22 1PZ -0.00600 -0.01452 0.13742 -0.12784 0.24017 23 11 H 1S 0.00254 0.00725 -0.01875 0.01317 -0.02412 24 12 C 1S -0.00031 0.03593 -0.00201 0.01022 -0.00051 25 1PX 0.00058 -0.02673 -0.00741 0.01808 -0.02186 26 1PY 0.00462 -0.04300 0.00438 0.01302 0.00440 27 1PZ 0.00978 0.02097 -0.01158 0.00667 -0.01847 28 13 H 1S 0.00336 -0.00908 0.04481 -0.04348 0.06663 29 14 C 1S 0.00085 -0.00895 -0.02973 0.02089 0.00260 30 1PX 0.00175 -0.00869 -0.02089 0.00970 0.00003 31 1PY 0.00527 0.00117 0.00258 0.00003 -0.05097 32 1PZ 0.00732 0.00214 0.01218 -0.01698 -0.00209 33 15 H 1S 0.05940 -0.01734 0.00339 -0.00837 0.00108 34 16 H 1S -0.01481 0.00778 0.01047 -0.00518 -0.00095 16 17 18 19 20 16 1PZ 1.11387 17 8 H 1S 0.84136 0.85909 18 9 H 1S -0.25623 0.01864 0.87140 19 10 C 1S -0.16993 0.00340 -0.00734 1.11072 20 1PX -0.13773 -0.00194 0.00175 0.04376 1.00411 21 1PY 0.25515 0.01687 0.00137 0.04574 0.03255 22 1PZ 0.04707 0.03661 -0.01332 -0.01479 -0.01172 23 11 H 1S 0.01830 0.02999 -0.01618 0.57511 0.43840 24 12 C 1S -0.00526 0.00043 0.03733 0.32295 -0.50967 25 1PX 0.00502 0.00420 0.04672 0.50968 -0.60706 26 1PY -0.02486 -0.03871 0.01203 -0.00693 -0.00463 27 1PZ -0.05427 -0.10022 0.03260 0.00509 0.00335 28 13 H 1S -0.02686 0.00270 -0.01162 -0.01876 0.02039 29 14 C 1S 0.01218 0.00339 0.01047 -0.00201 0.00740 30 1PX 0.01697 0.00837 0.00518 -0.01022 0.01807 31 1PY -0.00206 0.00109 -0.00095 -0.00052 0.02187 32 1PZ -0.01657 0.00657 -0.00263 -0.00526 -0.00500 33 15 H 1S 0.00657 0.02379 -0.00118 0.00043 -0.00417 34 16 H 1S -0.00263 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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 0.98636 32 1PZ 0.00000 1.11386 33 15 H 1S 0.00000 0.00000 0.85909 34 16 H 1S 0.00000 0.00000 0.00000 0.87140 Gross orbital populations: 1 1 1 C 1S 1.08738 2 1PX 0.99660 3 1PY 1.03205 4 1PZ 1.12751 5 2 H 1S 0.87775 6 3 H 1S 0.87163 7 4 C 1S 1.08738 8 1PX 0.99654 9 1PY 1.03212 10 1PZ 1.12749 11 5 H 1S 0.87163 12 6 H 1S 0.87775 13 7 C 1S 1.08200 14 1PX 1.07265 15 1PY 0.98636 16 1PZ 1.11387 17 8 H 1S 0.85909 18 9 H 1S 0.87140 19 10 C 1S 1.11072 20 1PX 1.00411 21 1PY 1.02255 22 1PZ 1.01892 23 11 H 1S 0.86539 24 12 C 1S 1.11073 25 1PX 1.00417 26 1PY 1.02249 27 1PZ 1.01892 28 13 H 1S 0.86539 29 14 C 1S 1.08200 30 1PX 1.07267 31 1PY 0.98636 32 1PZ 1.11386 33 15 H 1S 0.85909 34 16 H 1S 0.87140 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243539 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877754 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871631 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243537 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871625 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877755 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254888 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859089 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871403 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156306 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865393 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156312 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.865392 0.000000 0.000000 0.000000 14 C 0.000000 4.254887 0.000000 0.000000 15 H 0.000000 0.000000 0.859086 0.000000 16 H 0.000000 0.000000 0.000000 0.871404 Mulliken charges: 1 1 C -0.243539 2 H 0.122246 3 H 0.128369 4 C -0.243537 5 H 0.128375 6 H 0.122245 7 C -0.254888 8 H 0.140911 9 H 0.128597 10 C -0.156306 11 H 0.134607 12 C -0.156312 13 H 0.134608 14 C -0.254887 15 H 0.140914 16 H 0.128596 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007076 4 C 0.007083 7 C 0.014620 10 C -0.021699 12 C -0.021703 14 C 0.014623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465309329082D+02 E-N=-2.511309539058D+02 KE=-2.116453273066D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075089 -1.102320 2 O -0.946654 -0.975137 3 O -0.944850 -0.963531 4 O -0.796566 -0.808407 5 O -0.757999 -0.774284 6 O -0.625960 -0.661276 7 O -0.616352 -0.613077 8 O -0.592565 -0.598003 9 O -0.512983 -0.471816 10 O -0.497596 -0.525331 11 O -0.495993 -0.488776 12 O -0.471816 -0.475544 13 O -0.469792 -0.482088 14 O -0.420440 -0.429125 15 O -0.416470 -0.418816 16 O -0.395576 -0.424550 17 O -0.348247 -0.370183 18 V 0.054431 -0.251980 19 V 0.147469 -0.186531 20 V 0.156868 -0.183715 21 V 0.170404 -0.193742 22 V 0.171293 -0.167643 23 V 0.186960 -0.185792 24 V 0.202051 -0.242542 25 V 0.211699 -0.222166 26 V 0.213573 -0.235153 27 V 0.229042 -0.223178 28 V 0.232566 -0.228067 29 V 0.232697 -0.216053 30 V 0.238189 -0.227290 31 V 0.240657 -0.235136 32 V 0.240685 -0.176966 33 V 0.242182 -0.231104 34 V 0.247332 -0.211740 Total kinetic energy from orbitals=-2.116453273066D+01 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 0.000001894 -0.000068679 0.000115665 2 1 0.000051763 0.000013575 -0.000004809 3 1 -0.000008433 0.000016727 0.000080490 4 6 0.000000832 0.000068652 0.000115816 5 1 -0.000008339 -0.000016737 0.000080615 6 1 0.000052248 -0.000013211 -0.000005109 7 6 0.000017517 -0.000211452 -0.000190370 8 1 -0.000015679 -0.000075354 -0.000233874 9 1 -0.000002586 0.000219817 -0.000015037 10 6 0.000011347 -0.000093038 0.000175669 11 1 -0.000055043 0.000036054 0.000072199 12 6 0.000010722 0.000093294 0.000175841 13 1 -0.000054922 -0.000036693 0.000072190 14 6 0.000015761 0.000211135 -0.000190059 15 1 -0.000016090 0.000075334 -0.000233987 16 1 -0.000000993 -0.000219425 -0.000015241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233987 RMS 0.000105541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235393 RMS 0.000076876 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00282 0.00710 0.01303 0.01382 0.01879 Eigenvalues --- 0.02787 0.02930 0.03638 0.04451 0.04736 Eigenvalues --- 0.05089 0.05791 0.05806 0.07850 0.08590 Eigenvalues --- 0.08595 0.09241 0.09262 0.09982 0.11765 Eigenvalues --- 0.12498 0.16000 0.16000 0.19493 0.20587 Eigenvalues --- 0.21871 0.27068 0.27159 0.28472 0.30440 Eigenvalues --- 0.31862 0.32468 0.32469 0.32848 0.32849 Eigenvalues --- 0.33011 0.33011 0.33064 0.33064 0.35495 Eigenvalues --- 0.35495 0.55100 RFO step: Lambda=-1.74166397D-05 EMin= 2.82117107D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00573350 RMS(Int)= 0.00001677 Iteration 2 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08939 -0.00004 0.00000 -0.00014 -0.00014 2.08925 R2 2.09318 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R3 2.91189 0.00008 0.00000 0.00025 0.00025 2.91214 R4 2.91094 -0.00007 0.00000 -0.00027 -0.00027 2.91067 R5 2.09319 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R6 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R7 2.91093 -0.00007 0.00000 -0.00027 -0.00027 2.91066 R8 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09923 R9 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R10 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R11 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R12 2.52815 0.00008 0.00000 0.00016 0.00016 2.52830 R13 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R14 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R15 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09922 R16 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 A1 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 A2 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91460 A3 1.90307 -0.00003 0.00000 -0.00067 -0.00066 1.90241 A4 1.89813 -0.00007 0.00000 -0.00056 -0.00056 1.89758 A5 1.89449 0.00002 0.00000 -0.00028 -0.00028 1.89421 A6 1.99788 0.00002 0.00000 0.00199 0.00197 1.99985 A7 1.89815 -0.00007 0.00000 -0.00056 -0.00056 1.89759 A8 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91461 A9 1.99784 0.00002 0.00000 0.00199 0.00197 1.99981 A10 1.84952 0.00000 0.00000 -0.00039 -0.00039 1.84912 A11 1.89448 0.00002 0.00000 -0.00028 -0.00028 1.89420 A12 1.90310 -0.00003 0.00000 -0.00067 -0.00066 1.90244 A13 1.91156 -0.00006 0.00000 -0.00063 -0.00062 1.91094 A14 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91427 A15 1.94583 0.00007 0.00000 0.00220 0.00219 1.94802 A16 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85030 A17 1.89758 -0.00006 0.00000 -0.00040 -0.00040 1.89718 A18 1.94093 0.00001 0.00000 -0.00060 -0.00059 1.94034 A19 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04148 A20 2.08605 0.00003 0.00000 0.00218 0.00216 2.08821 A21 2.15447 0.00000 0.00000 -0.00099 -0.00099 2.15349 A22 2.15448 0.00000 0.00000 -0.00099 -0.00099 2.15349 A23 2.08603 0.00003 0.00000 0.00218 0.00216 2.08819 A24 2.04267 -0.00003 0.00000 -0.00118 -0.00117 2.04150 A25 1.94574 0.00007 0.00000 0.00220 0.00219 1.94793 A26 1.91158 -0.00006 0.00000 -0.00062 -0.00062 1.91096 A27 1.91460 0.00002 0.00000 -0.00032 -0.00031 1.91429 A28 1.89762 -0.00006 0.00000 -0.00040 -0.00040 1.89722 A29 1.94095 0.00001 0.00000 -0.00060 -0.00059 1.94036 A30 1.85072 0.00001 0.00000 -0.00041 -0.00041 1.85031 D1 -2.01605 0.00000 0.00000 0.00092 0.00091 -2.01514 D2 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00042 D3 2.14531 0.00002 0.00000 0.00035 0.00035 2.14566 D4 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D5 2.01521 0.00000 0.00000 -0.00092 -0.00092 2.01429 D6 -2.12225 0.00002 0.00000 -0.00057 -0.00057 -2.12282 D7 2.12142 -0.00002 0.00000 0.00056 0.00056 2.12198 D8 -2.14612 -0.00002 0.00000 -0.00036 -0.00036 -2.14648 D9 -0.00040 0.00000 0.00000 -0.00001 -0.00001 -0.00041 D10 -0.75693 0.00001 0.00000 0.00821 0.00821 -0.74872 D11 1.26756 0.00000 0.00000 0.00718 0.00718 1.27475 D12 -2.85783 0.00008 0.00000 0.00772 0.00772 -2.85011 D13 -2.76421 0.00002 0.00000 0.00918 0.00918 -2.75503 D14 -0.73971 0.00001 0.00000 0.00815 0.00815 -0.73156 D15 1.41808 0.00008 0.00000 0.00869 0.00869 1.42676 D16 1.39513 0.00008 0.00000 0.00877 0.00877 1.40390 D17 -2.86356 0.00007 0.00000 0.00774 0.00775 -2.85582 D18 -0.70577 0.00015 0.00000 0.00828 0.00828 -0.69749 D19 0.70635 -0.00015 0.00000 -0.00827 -0.00827 0.69808 D20 -1.39455 -0.00008 0.00000 -0.00876 -0.00876 -1.40331 D21 2.86411 -0.00007 0.00000 -0.00774 -0.00774 2.85638 D22 -1.41748 -0.00008 0.00000 -0.00868 -0.00868 -1.42616 D23 2.76481 -0.00002 0.00000 -0.00917 -0.00917 2.75564 D24 0.74028 -0.00001 0.00000 -0.00814 -0.00814 0.73214 D25 2.85841 -0.00008 0.00000 -0.00771 -0.00771 2.85070 D26 0.75752 -0.00001 0.00000 -0.00820 -0.00820 0.74931 D27 -1.26701 0.00000 0.00000 -0.00718 -0.00718 -1.27419 D28 -2.39739 -0.00010 0.00000 -0.00651 -0.00651 -2.40390 D29 0.74591 -0.00015 0.00000 -0.00866 -0.00867 0.73724 D30 1.77670 -0.00003 0.00000 -0.00685 -0.00685 1.76985 D31 -1.36319 -0.00009 0.00000 -0.00900 -0.00900 -1.37219 D32 -0.25461 -0.00001 0.00000 -0.00577 -0.00577 -0.26039 D33 2.88869 -0.00007 0.00000 -0.00793 -0.00793 2.88076 D34 3.13977 0.00006 0.00000 0.00230 0.00230 -3.14112 D35 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -3.13983 -0.00006 0.00000 -0.00230 -0.00230 3.14106 D38 -0.74601 0.00015 0.00000 0.00866 0.00867 -0.73735 D39 1.36307 0.00009 0.00000 0.00900 0.00900 1.37208 D40 -2.88876 0.00007 0.00000 0.00793 0.00793 -2.88083 D41 2.39724 0.00010 0.00000 0.00651 0.00651 2.40375 D42 -1.77686 0.00003 0.00000 0.00685 0.00685 -1.77002 D43 0.25449 0.00001 0.00000 0.00577 0.00577 0.26026 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021755 0.001800 NO RMS Displacement 0.005731 0.001200 NO Predicted change in Energy=-8.780636D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245262 -0.775017 -0.090800 2 1 0 -2.042982 -1.150512 0.576254 3 1 0 -1.505212 -1.131497 -1.106671 4 6 0 -1.250769 0.766014 -0.090850 5 1 0 -1.512821 1.120576 -1.106854 6 1 0 -2.051429 1.135843 0.575845 7 6 0 0.095142 -1.410980 0.323048 8 1 0 0.181135 -1.406615 1.430570 9 1 0 0.112154 -2.474306 0.019928 10 6 0 1.262482 -0.664344 -0.253147 11 1 0 2.076429 -1.257853 -0.653615 12 6 0 1.257651 0.673567 -0.252904 13 1 0 2.067287 1.273089 -0.653150 14 6 0 0.084904 1.411516 0.323504 15 1 0 0.170771 1.407277 1.431034 16 1 0 0.094259 2.475069 0.020854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105584 0.000000 3 H 1.107540 1.766860 0.000000 4 C 1.541040 2.178463 2.167297 0.000000 5 H 2.167308 2.876066 2.252085 1.107542 0.000000 6 H 2.178464 2.286370 2.875768 1.105583 1.766864 7 C 1.540261 2.168763 2.164103 2.592699 3.322490 8 H 2.179012 2.396277 3.058930 3.014197 3.961654 9 H 2.177710 2.589699 2.385002 3.517030 4.102847 10 C 2.515429 3.442435 2.933746 2.896324 3.408381 11 H 3.403457 4.300425 3.612393 3.934842 4.329557 12 C 2.896419 3.861211 3.408898 2.515348 2.933353 13 H 3.934966 4.927433 4.330181 3.403352 3.611964 14 C 2.592666 3.340026 3.322768 1.540255 2.164092 15 H 3.013891 3.489074 3.961596 2.179020 3.059012 16 H 3.517078 4.245127 4.103284 2.177716 2.385180 6 7 8 9 10 6 H 0.000000 7 C 3.340356 0.000000 8 H 3.489841 1.110864 0.000000 9 H 4.245387 1.105818 1.770489 0.000000 10 C 3.861335 1.500716 2.134287 2.161894 0.000000 11 H 4.927531 2.214231 2.821010 2.406616 1.084037 12 C 3.442460 2.455298 2.884464 3.360909 1.337920 13 H 4.300359 3.470814 3.883333 4.280018 2.135735 14 C 2.168776 2.822515 3.029310 3.897758 2.455283 15 H 2.396497 3.029180 2.813912 4.130538 2.884426 16 H 2.589502 3.897782 4.130656 4.949408 3.360913 11 12 13 14 15 11 H 0.000000 12 C 2.135732 0.000000 13 H 2.530959 1.084036 0.000000 14 C 3.470802 1.500717 2.214240 0.000000 15 H 3.883325 2.134312 2.821099 1.110861 0.000000 16 H 4.280025 2.161905 2.406632 1.105816 1.770492 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771035 -1.212691 -0.178776 2 1 0 1.143921 -2.054580 0.433184 3 1 0 1.126778 -1.405005 -1.209847 4 6 0 -0.770005 -1.213267 -0.179007 5 1 0 -1.125307 -1.405400 -1.210265 6 1 0 -1.142448 -2.055687 0.432488 7 6 0 1.411234 0.094876 0.324032 8 1 0 1.407041 0.106350 1.434829 9 1 0 2.474637 0.128803 0.022608 10 6 0 0.668380 1.300634 -0.172419 11 1 0 1.264519 2.137729 -0.517423 12 6 0 -0.669540 1.300066 -0.172338 13 1 0 -1.266439 2.136649 -0.517264 14 6 0 -1.411281 0.093634 0.324144 15 1 0 -1.406871 0.104954 1.434939 16 1 0 -2.474770 0.126674 0.022933 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128070 4.6016609 2.5870871 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 146.5042963847 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: "\\icnas1.cc.ic.ac.uk\jr814\Desktop\3rd year computational lab\Exercise1\product_opt+freq_PM6_JiajunRen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000000 0.000016 Ang= 0.02 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) = -0.177221979274E-02 A.U. after 9 cycles NFock= 8 Conv=0.70D-08 -V/T= 0.9999 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 0.000045840 0.000075936 0.000031808 2 1 -0.000013224 0.000024285 0.000039739 3 1 -0.000019772 0.000005500 -0.000014215 4 6 0.000046257 -0.000075584 0.000031815 5 1 -0.000019648 -0.000005660 -0.000014214 6 1 -0.000013054 -0.000024347 0.000039634 7 6 0.000043485 0.000105293 -0.000047385 8 1 0.000035673 -0.000047788 0.000007215 9 1 -0.000004827 0.000014994 -0.000086294 10 6 -0.000187030 0.000174843 -0.000031717 11 1 0.000098727 -0.000024513 0.000100957 12 6 -0.000185802 -0.000176047 -0.000031909 13 1 0.000098524 0.000025137 0.000100947 14 6 0.000044235 -0.000105188 -0.000047265 15 1 0.000035340 0.000048009 0.000007196 16 1 -0.000004722 -0.000014871 -0.000086312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187030 RMS 0.000072299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201012 RMS 0.000042743 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.26D-05 DEPred=-8.78D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 5.0454D-01 1.3262D-01 Trust test= 1.43D+00 RLast= 4.42D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00281 0.00308 0.01302 0.01548 0.01878 Eigenvalues --- 0.02784 0.02997 0.03625 0.04597 0.04733 Eigenvalues --- 0.05079 0.05745 0.05800 0.07871 0.08614 Eigenvalues --- 0.08643 0.09272 0.09281 0.09995 0.11782 Eigenvalues --- 0.12525 0.16000 0.16008 0.19540 0.20619 Eigenvalues --- 0.21843 0.27080 0.27262 0.28576 0.30462 Eigenvalues --- 0.31566 0.32468 0.32672 0.32848 0.32879 Eigenvalues --- 0.33011 0.33050 0.33064 0.34015 0.35495 Eigenvalues --- 0.36079 0.56125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.97417274D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81818 -0.81818 Iteration 1 RMS(Cart)= 0.00791940 RMS(Int)= 0.00003169 Iteration 2 RMS(Cart)= 0.00003842 RMS(Int)= 0.00001076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R2 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09293 R3 2.91214 -0.00013 0.00021 -0.00088 -0.00067 2.91147 R4 2.91067 -0.00004 -0.00022 -0.00011 -0.00033 2.91034 R5 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R6 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R7 2.91066 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R8 2.09923 0.00001 -0.00059 0.00033 -0.00026 2.09897 R9 2.08969 0.00001 -0.00052 0.00029 -0.00022 2.08947 R10 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R11 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R12 2.52830 -0.00020 0.00013 -0.00071 -0.00058 2.52772 R13 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R14 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R15 2.09922 0.00001 -0.00059 0.00033 -0.00026 2.09897 R16 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 A1 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A2 1.91460 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A3 1.90241 0.00001 -0.00054 -0.00016 -0.00069 1.90172 A4 1.89758 -0.00002 -0.00046 -0.00023 -0.00067 1.89690 A5 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89429 A6 1.99985 -0.00002 0.00161 0.00062 0.00220 2.00205 A7 1.89759 -0.00002 -0.00046 -0.00023 -0.00067 1.89692 A8 1.91461 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A9 1.99981 -0.00002 0.00161 0.00062 0.00220 2.00202 A10 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A11 1.89420 0.00003 -0.00023 0.00029 0.00007 1.89428 A12 1.90244 0.00001 -0.00054 -0.00016 -0.00069 1.90175 A13 1.91094 0.00000 -0.00051 0.00047 -0.00003 1.91091 A14 1.91427 -0.00001 -0.00025 -0.00063 -0.00088 1.91340 A15 1.94802 0.00005 0.00179 0.00102 0.00278 1.95080 A16 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A17 1.89718 -0.00004 -0.00033 -0.00012 -0.00044 1.89674 A18 1.94034 -0.00002 -0.00048 -0.00093 -0.00140 1.93894 A19 2.04148 0.00000 -0.00096 -0.00029 -0.00123 2.04025 A20 2.08821 0.00001 0.00177 0.00073 0.00246 2.09068 A21 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15225 A22 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15226 A23 2.08819 0.00001 0.00177 0.00073 0.00246 2.09065 A24 2.04150 0.00000 -0.00096 -0.00029 -0.00123 2.04026 A25 1.94793 0.00005 0.00179 0.00102 0.00278 1.95071 A26 1.91096 0.00000 -0.00051 0.00047 -0.00003 1.91093 A27 1.91429 -0.00001 -0.00026 -0.00063 -0.00088 1.91342 A28 1.89722 -0.00004 -0.00033 -0.00012 -0.00044 1.89678 A29 1.94036 -0.00002 -0.00048 -0.00092 -0.00140 1.93896 A30 1.85031 0.00002 -0.00033 0.00017 -0.00017 1.85014 D1 -2.01514 0.00000 0.00075 0.00032 0.00106 -2.01407 D2 -0.00042 0.00000 0.00000 -0.00001 -0.00002 -0.00043 D3 2.14566 0.00000 0.00029 -0.00031 -0.00003 2.14564 D4 -0.00043 0.00000 0.00000 -0.00001 -0.00002 -0.00045 D5 2.01429 0.00000 -0.00075 -0.00035 -0.00109 2.01319 D6 -2.12282 0.00000 -0.00046 -0.00065 -0.00111 -2.12392 D7 2.12198 0.00000 0.00046 0.00062 0.00107 2.12305 D8 -2.14648 0.00000 -0.00029 0.00029 -0.00001 -2.14649 D9 -0.00041 0.00000 0.00000 -0.00001 -0.00002 -0.00042 D10 -0.74872 0.00002 0.00672 0.00452 0.01123 -0.73749 D11 1.27475 0.00003 0.00588 0.00463 0.01051 1.28526 D12 -2.85011 0.00004 0.00632 0.00370 0.01002 -2.84009 D13 -2.75503 0.00000 0.00751 0.00427 0.01177 -2.74326 D14 -0.73156 0.00001 0.00667 0.00438 0.01105 -0.72051 D15 1.42676 0.00002 0.00711 0.00345 0.01056 1.43733 D16 1.40390 0.00003 0.00718 0.00392 0.01110 1.41500 D17 -2.85582 0.00004 0.00634 0.00403 0.01038 -2.84544 D18 -0.69749 0.00005 0.00678 0.00310 0.00989 -0.68760 D19 0.69808 -0.00005 -0.00677 -0.00309 -0.00986 0.68822 D20 -1.40331 -0.00003 -0.00717 -0.00390 -0.01107 -1.41438 D21 2.85638 -0.00004 -0.00633 -0.00402 -0.01035 2.84602 D22 -1.42616 -0.00002 -0.00710 -0.00344 -0.01054 -1.43670 D23 2.75564 0.00000 -0.00750 -0.00425 -0.01175 2.74389 D24 0.73214 -0.00001 -0.00666 -0.00437 -0.01103 0.72111 D25 2.85070 -0.00004 -0.00631 -0.00368 -0.01000 2.84070 D26 0.74931 -0.00002 -0.00671 -0.00450 -0.01121 0.73810 D27 -1.27419 -0.00003 -0.00587 -0.00461 -0.01049 -1.28468 D28 -2.40390 -0.00007 -0.00533 -0.00914 -0.01447 -2.41837 D29 0.73724 -0.00004 -0.00709 -0.00324 -0.01034 0.72690 D30 1.76985 -0.00007 -0.00560 -0.01029 -0.01589 1.75396 D31 -1.37219 -0.00004 -0.00737 -0.00439 -0.01176 -1.38395 D32 -0.26039 -0.00006 -0.00472 -0.00990 -0.01462 -0.27501 D33 2.88076 -0.00002 -0.00649 -0.00399 -0.01049 2.87026 D34 -3.14112 -0.00004 0.00188 -0.00630 -0.00441 3.13766 D35 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14106 0.00004 -0.00188 0.00630 0.00441 -3.13772 D38 -0.73735 0.00004 0.00709 0.00323 0.01033 -0.72701 D39 1.37208 0.00004 0.00737 0.00438 0.01175 1.38383 D40 -2.88083 0.00002 0.00649 0.00399 0.01049 -2.87034 D41 2.40375 0.00007 0.00532 0.00913 0.01446 2.41821 D42 -1.77002 0.00007 0.00560 0.01029 0.01588 -1.75413 D43 0.26026 0.00006 0.00472 0.00989 0.01462 0.27488 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029392 0.001800 NO RMS Displacement 0.007915 0.001200 NO Predicted change in Energy=-6.976073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246122 -0.774842 -0.088834 2 1 0 -2.040893 -1.149403 0.582323 3 1 0 -1.512144 -1.130640 -1.103363 4 6 0 -1.251627 0.765832 -0.088893 5 1 0 -1.519730 1.119659 -1.103565 6 1 0 -2.049342 1.134758 0.581890 7 6 0 0.094770 -1.413812 0.318091 8 1 0 0.180987 -1.420744 1.425445 9 1 0 0.111423 -2.473944 0.004375 10 6 0 1.263557 -0.664185 -0.250071 11 1 0 2.082357 -1.256604 -0.642391 12 6 0 1.258727 0.673418 -0.249825 13 1 0 2.073223 1.271885 -0.641921 14 6 0 0.084510 1.414346 0.318552 15 1 0 0.170514 1.421396 1.425920 16 1 0 0.093532 2.474710 0.005313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105627 0.000000 3 H 1.107533 1.766768 0.000000 4 C 1.540684 2.177521 2.166478 0.000000 5 H 2.166489 2.874452 2.250312 1.107534 0.000000 6 H 2.177523 2.284176 2.874142 1.105625 1.766771 7 C 1.540085 2.168130 2.163999 2.594084 3.323581 8 H 2.178731 2.391910 3.057078 3.021046 3.967616 9 H 2.176824 2.592470 2.380655 3.516071 4.099045 10 C 2.517286 3.442050 2.941123 2.897771 3.414269 11 H 3.408415 4.302629 3.626128 3.938535 4.339855 12 C 2.897868 3.860393 3.414803 2.517204 2.940718 13 H 3.938660 4.928221 4.340497 3.408307 3.625686 14 C 2.594049 3.340617 3.323869 1.540079 2.163988 15 H 3.020728 3.494421 3.967556 2.178740 3.057166 16 H 3.516123 4.245339 4.099501 2.176830 2.380837 6 7 8 9 10 6 H 0.000000 7 C 3.340960 0.000000 8 H 3.495216 1.110728 0.000000 9 H 4.245604 1.105701 1.770173 0.000000 10 C 3.860525 1.500270 2.133470 2.160412 0.000000 11 H 4.928328 2.213084 2.813912 2.405162 1.084117 12 C 3.442078 2.456390 2.890254 3.359585 1.337612 13 H 4.302565 3.471148 3.886491 4.277568 2.134824 14 C 2.168142 2.828177 3.045038 3.901055 2.456374 15 H 2.392135 3.044902 2.842159 4.147041 2.890213 16 H 2.592262 3.901081 4.147166 4.948686 3.359589 11 12 13 14 15 11 H 0.000000 12 C 2.134821 0.000000 13 H 2.528505 1.084116 0.000000 14 C 3.471135 1.500271 2.213094 0.000000 15 H 3.886481 2.133494 2.814004 1.110725 0.000000 16 H 4.277576 2.160423 2.405177 1.105700 1.770176 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770850 -1.213793 -0.175891 2 1 0 1.142805 -2.052509 0.441049 3 1 0 1.125891 -1.413100 -1.205869 4 6 0 -0.769834 -1.214357 -0.176132 5 1 0 -1.124421 -1.413462 -1.206306 6 1 0 -1.141371 -2.053609 0.440328 7 6 0 1.414066 0.095119 0.318967 8 1 0 1.421169 0.107702 1.429601 9 1 0 2.474275 0.129147 0.006920 10 6 0 0.668233 1.301394 -0.170361 11 1 0 1.263303 2.142508 -0.507599 12 6 0 -0.669379 1.300834 -0.170277 13 1 0 -1.265202 2.141444 -0.507435 14 6 0 -1.414111 0.093890 0.319083 15 1 0 -1.420989 0.106306 1.429717 16 1 0 -2.474411 0.127050 0.007257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100486 4.6013679 2.5814651 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 146.4775998099 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: "\\icnas1.cc.ic.ac.uk\jr814\Desktop\3rd year computational lab\Exercise1\product_opt+freq_PM6_JiajunRen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000317 0.000000 0.000003 Ang= 0.04 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) = -0.177977914001E-02 A.U. after 9 cycles NFock= 8 Conv=0.93D-08 -V/T= 0.9999 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 0.000054372 -0.000017397 0.000005646 2 1 -0.000053474 -0.000024906 0.000041401 3 1 0.000003668 -0.000033274 -0.000047462 4 6 0.000054430 0.000017778 0.000005421 5 1 0.000003595 0.000033255 -0.000047579 6 1 -0.000053926 0.000024545 0.000041394 7 6 -0.000090201 0.000154473 -0.000018080 8 1 0.000050230 -0.000002511 0.000103300 9 1 -0.000028719 -0.000153710 -0.000080799 10 6 -0.000029309 0.000033147 0.000037442 11 1 0.000093771 -0.000069000 -0.000041277 12 6 -0.000029005 -0.000033467 0.000037153 13 1 0.000093313 0.000069737 -0.000041295 14 6 -0.000089023 -0.000154869 -0.000018002 15 1 0.000050131 0.000002775 0.000103343 16 1 -0.000029852 0.000153424 -0.000080606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154869 RMS 0.000066751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169868 RMS 0.000042053 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.56D-06 DEPred=-6.98D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.51D-02 DXNew= 5.0454D-01 1.9515D-01 Trust test= 1.08D+00 RLast= 6.51D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00264 0.00280 0.01299 0.01550 0.01876 Eigenvalues --- 0.02781 0.02967 0.03610 0.04612 0.04730 Eigenvalues --- 0.05079 0.05721 0.05792 0.07896 0.08635 Eigenvalues --- 0.08678 0.09294 0.09305 0.10029 0.11803 Eigenvalues --- 0.12649 0.16000 0.16008 0.19594 0.20659 Eigenvalues --- 0.21824 0.27094 0.27302 0.28576 0.30489 Eigenvalues --- 0.32022 0.32468 0.32680 0.32848 0.32889 Eigenvalues --- 0.33011 0.33048 0.33064 0.34500 0.35495 Eigenvalues --- 0.37233 0.56196 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.96954862D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06436 -0.00559 -0.05877 Iteration 1 RMS(Cart)= 0.00132650 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R2 2.09293 0.00005 -0.00001 0.00017 0.00016 2.09309 R3 2.91147 0.00006 -0.00003 0.00017 0.00014 2.91161 R4 2.91034 -0.00001 -0.00004 -0.00006 -0.00009 2.91024 R5 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R6 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R7 2.91033 -0.00001 -0.00004 -0.00006 -0.00009 2.91023 R8 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R9 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R10 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R11 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R12 2.52772 0.00006 -0.00003 0.00011 0.00008 2.52780 R13 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R14 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R15 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09925 R16 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 A1 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A2 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91368 A3 1.90172 0.00001 -0.00008 0.00005 -0.00003 1.90170 A4 1.89690 0.00002 -0.00008 0.00005 -0.00002 1.89688 A5 1.89429 -0.00002 -0.00001 -0.00027 -0.00028 1.89400 A6 2.00205 0.00000 0.00026 0.00011 0.00036 2.00242 A7 1.89692 0.00002 -0.00008 0.00005 -0.00002 1.89689 A8 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A9 2.00202 0.00000 0.00026 0.00011 0.00036 2.00238 A10 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84891 A11 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89399 A12 1.90175 0.00001 -0.00008 0.00006 -0.00003 1.90172 A13 1.91091 0.00003 -0.00004 0.00042 0.00038 1.91129 A14 1.91340 -0.00004 -0.00007 -0.00048 -0.00055 1.91285 A15 1.95080 0.00002 0.00031 0.00020 0.00051 1.95130 A16 1.85013 0.00001 -0.00004 0.00014 0.00011 1.85023 A17 1.89674 -0.00003 -0.00005 -0.00021 -0.00026 1.89648 A18 1.93894 0.00001 -0.00012 -0.00007 -0.00019 1.93875 A19 2.04025 0.00001 -0.00015 -0.00005 -0.00020 2.04005 A20 2.09068 -0.00002 0.00029 0.00008 0.00036 2.09104 A21 2.15225 0.00001 -0.00014 -0.00003 -0.00016 2.15209 A22 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A23 2.09065 -0.00002 0.00029 0.00008 0.00036 2.09101 A24 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04007 A25 1.95071 0.00002 0.00031 0.00020 0.00050 1.95121 A26 1.91093 0.00003 -0.00004 0.00042 0.00038 1.91131 A27 1.91342 -0.00004 -0.00007 -0.00048 -0.00055 1.91287 A28 1.89678 -0.00003 -0.00005 -0.00021 -0.00026 1.89652 A29 1.93896 0.00001 -0.00012 -0.00007 -0.00019 1.93876 A30 1.85014 0.00001 -0.00003 0.00014 0.00011 1.85024 D1 -2.01407 -0.00001 0.00012 -0.00007 0.00006 -2.01402 D2 -0.00043 0.00000 0.00000 -0.00001 -0.00002 -0.00045 D3 2.14564 0.00000 0.00002 0.00018 0.00020 2.14583 D4 -0.00045 0.00000 0.00000 -0.00001 -0.00002 -0.00046 D5 2.01319 0.00001 -0.00012 0.00004 -0.00009 2.01311 D6 -2.12392 0.00001 -0.00010 0.00023 0.00012 -2.12380 D7 2.12305 -0.00001 0.00010 -0.00026 -0.00016 2.12290 D8 -2.14649 0.00000 -0.00002 -0.00020 -0.00023 -2.14672 D9 -0.00042 0.00000 0.00000 -0.00001 -0.00002 -0.00044 D10 -0.73749 -0.00001 0.00121 0.00048 0.00169 -0.73580 D11 1.28526 0.00000 0.00110 0.00062 0.00172 1.28698 D12 -2.84009 0.00000 0.00110 0.00033 0.00143 -2.83866 D13 -2.74326 0.00000 0.00130 0.00060 0.00190 -2.74136 D14 -0.72051 0.00001 0.00119 0.00074 0.00193 -0.71858 D15 1.43733 0.00000 0.00119 0.00045 0.00164 1.43897 D16 1.41500 -0.00001 0.00123 0.00067 0.00190 1.41689 D17 -2.84544 0.00000 0.00112 0.00081 0.00193 -2.84351 D18 -0.68760 0.00000 0.00112 0.00052 0.00164 -0.68596 D19 0.68822 0.00000 -0.00112 -0.00050 -0.00162 0.68660 D20 -1.41438 0.00001 -0.00123 -0.00065 -0.00187 -1.41626 D21 2.84602 0.00000 -0.00112 -0.00079 -0.00191 2.84411 D22 -1.43670 0.00000 -0.00119 -0.00043 -0.00162 -1.43832 D23 2.74389 0.00000 -0.00130 -0.00058 -0.00188 2.74201 D24 0.72111 -0.00001 -0.00119 -0.00072 -0.00191 0.71920 D25 2.84070 0.00000 -0.00110 -0.00031 -0.00141 2.83929 D26 0.73810 0.00001 -0.00120 -0.00046 -0.00167 0.73644 D27 -1.28468 0.00000 -0.00110 -0.00060 -0.00170 -1.28638 D28 -2.41837 0.00001 -0.00131 -0.00038 -0.00170 -2.42007 D29 0.72690 0.00000 -0.00117 -0.00056 -0.00173 0.72517 D30 1.75396 -0.00002 -0.00143 -0.00090 -0.00232 1.75164 D31 -1.38395 -0.00003 -0.00129 -0.00107 -0.00235 -1.38630 D32 -0.27501 -0.00002 -0.00128 -0.00090 -0.00219 -0.27720 D33 2.87026 -0.00003 -0.00114 -0.00108 -0.00222 2.86805 D34 3.13766 0.00001 -0.00015 0.00018 0.00004 3.13769 D35 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -3.13772 -0.00001 0.00015 -0.00018 -0.00004 -3.13776 D38 -0.72701 0.00000 0.00117 0.00055 0.00173 -0.72529 D39 1.38383 0.00003 0.00129 0.00106 0.00235 1.38618 D40 -2.87034 0.00003 0.00114 0.00107 0.00222 -2.86813 D41 2.41821 -0.00001 0.00131 0.00038 0.00169 2.41990 D42 -1.75413 0.00002 0.00142 0.00089 0.00231 -1.75182 D43 0.27488 0.00002 0.00128 0.00090 0.00218 0.27706 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005370 0.001800 NO RMS Displacement 0.001326 0.001200 NO Predicted change in Energy=-4.285529D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246282 -0.774880 -0.088419 2 1 0 -2.040793 -1.149452 0.583240 3 1 0 -1.512936 -1.130686 -1.102870 4 6 0 -1.251785 0.765870 -0.088486 5 1 0 -1.520502 1.119689 -1.103089 6 1 0 -2.049249 1.134818 0.582782 7 6 0 0.094643 -1.414338 0.317439 8 1 0 0.181198 -1.423379 1.424905 9 1 0 0.110931 -2.474096 0.001533 10 6 0 1.263866 -0.664205 -0.249341 11 1 0 2.083316 -1.256580 -0.640903 12 6 0 1.259036 0.673442 -0.249092 13 1 0 2.074182 1.271871 -0.640427 14 6 0 0.084378 1.414871 0.317905 15 1 0 0.170699 1.424023 1.425386 16 1 0 0.093039 2.474861 0.002483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105747 0.000000 3 H 1.107616 1.766905 0.000000 4 C 1.540760 2.177660 2.166587 0.000000 5 H 2.166598 2.874615 2.250388 1.107617 0.000000 6 H 2.177662 2.284285 2.874293 1.105745 1.766908 7 C 1.540035 2.168156 2.163804 2.594408 3.323837 8 H 2.179082 2.391794 3.057026 3.022682 3.969098 9 H 2.176570 2.592871 2.379370 3.516032 4.098422 10 C 2.517735 3.442299 2.942235 2.898187 3.415241 11 H 3.409325 4.303287 3.627987 3.939336 4.341403 12 C 2.898288 3.860646 3.415793 2.517650 2.941816 13 H 3.939465 4.928812 4.342068 3.409214 3.627530 14 C 2.594372 3.341033 3.324135 1.540029 2.163792 15 H 3.022353 3.496095 3.969036 2.179091 3.057117 16 H 3.516086 4.245723 4.098894 2.176575 2.379558 6 7 8 9 10 6 H 0.000000 7 C 3.341388 0.000000 8 H 3.496918 1.110880 0.000000 9 H 4.245997 1.105961 1.770574 0.000000 10 C 3.860783 1.500341 2.133452 2.160533 0.000000 11 H 4.928923 2.213172 2.813084 2.405280 1.084310 12 C 3.442330 2.456745 2.891481 3.359755 1.337656 13 H 4.303221 3.471571 3.887591 4.277702 2.134936 14 C 2.168169 2.829228 3.048030 3.901905 2.456729 15 H 2.392026 3.047889 2.847422 4.150453 2.891439 16 H 2.592656 3.901932 4.150583 4.948990 3.359760 11 12 13 14 15 11 H 0.000000 12 C 2.134933 0.000000 13 H 2.528467 1.084308 0.000000 14 C 3.471558 1.500341 2.213181 0.000000 15 H 3.887581 2.133477 2.813180 1.110877 0.000000 16 H 4.277710 2.160544 2.405296 1.105959 1.770577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770904 -1.213994 -0.175417 2 1 0 1.142881 -2.052387 0.442164 3 1 0 1.125953 -1.414081 -1.205329 4 6 0 -0.769856 -1.214575 -0.175667 5 1 0 -1.124435 -1.414453 -1.205782 6 1 0 -1.141404 -2.053523 0.441417 7 6 0 1.414591 0.095101 0.318188 8 1 0 1.423804 0.108170 1.428953 9 1 0 2.474424 0.128880 0.003926 10 6 0 0.668237 1.301641 -0.169909 11 1 0 1.263254 2.143311 -0.506472 12 6 0 -0.669419 1.301064 -0.169823 13 1 0 -1.265213 2.142215 -0.506303 14 6 0 -1.414637 0.093834 0.318307 15 1 0 -1.423617 0.106727 1.429074 16 1 0 -2.474565 0.126718 0.004275 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088530 4.6008551 2.5802368 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 146.4656737378 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: "\\icnas1.cc.ic.ac.uk\jr814\Desktop\3rd year computational lab\Exercise1\product_opt+freq_PM6_JiajunRen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000000 -0.000007 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) = -0.178023360337E-02 A.U. after 9 cycles NFock= 8 Conv=0.22D-08 -V/T= 0.9999 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 0.000037727 0.000025099 0.000008111 2 1 -0.000008899 0.000004296 0.000006974 3 1 -0.000002448 -0.000003583 -0.000015692 4 6 0.000037962 -0.000024860 0.000007909 5 1 -0.000002293 0.000003541 -0.000015774 6 1 -0.000009025 -0.000004341 0.000006877 7 6 -0.000017755 0.000095245 -0.000000720 8 1 0.000019086 0.000004998 0.000014326 9 1 -0.000002252 -0.000051323 -0.000024283 10 6 -0.000050734 0.000060624 0.000013333 11 1 0.000024826 -0.000016968 -0.000001873 12 6 -0.000050231 -0.000061066 0.000013043 13 1 0.000024693 0.000017141 -0.000001885 14 6 -0.000017098 -0.000095139 -0.000000513 15 1 0.000019082 -0.000004924 0.000014305 16 1 -0.000002641 0.000051259 -0.000024139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095245 RMS 0.000030989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067829 RMS 0.000016189 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.54D-07 DEPred=-4.29D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00265 0.00280 0.01299 0.01551 0.01876 Eigenvalues --- 0.02780 0.03035 0.03608 0.04597 0.04730 Eigenvalues --- 0.05076 0.05681 0.05790 0.07900 0.08639 Eigenvalues --- 0.08741 0.09218 0.09309 0.09873 0.11806 Eigenvalues --- 0.12416 0.16000 0.16004 0.19602 0.20666 Eigenvalues --- 0.21654 0.27097 0.27431 0.28298 0.30493 Eigenvalues --- 0.31274 0.32468 0.32763 0.32848 0.32944 Eigenvalues --- 0.32970 0.33011 0.33064 0.34542 0.35495 Eigenvalues --- 0.35969 0.58175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.33720836D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14537 -0.08943 -0.14294 0.08700 Iteration 1 RMS(Cart)= 0.00016717 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R2 2.09309 0.00002 0.00004 0.00002 0.00006 2.09315 R3 2.91161 -0.00005 -0.00004 -0.00012 -0.00016 2.91145 R4 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91010 R5 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R6 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R7 2.91023 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R8 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R9 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R10 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R11 2.04905 0.00003 0.00008 0.00004 0.00012 2.04917 R12 2.52780 -0.00007 -0.00003 -0.00008 -0.00011 2.52769 R13 2.04905 0.00003 0.00008 0.00004 0.00012 2.04916 R14 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R15 2.09925 0.00002 0.00009 -0.00003 0.00006 2.09932 R16 2.08996 0.00006 0.00011 0.00011 0.00022 2.09018 A1 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A2 1.91368 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A3 1.90170 0.00001 0.00002 0.00002 0.00004 1.90173 A4 1.89688 0.00000 0.00001 0.00000 0.00000 1.89688 A5 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A6 2.00242 -0.00001 0.00000 0.00000 0.00001 2.00243 A7 1.89689 0.00001 0.00001 0.00000 0.00001 1.89690 A8 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A9 2.00238 -0.00001 0.00000 0.00000 0.00001 2.00239 A10 1.84891 0.00000 0.00002 0.00001 0.00003 1.84893 A11 1.89399 0.00000 -0.00001 0.00000 -0.00002 1.89397 A12 1.90172 0.00001 0.00002 0.00003 0.00004 1.90176 A13 1.91129 0.00001 0.00011 0.00008 0.00018 1.91147 A14 1.91285 -0.00001 -0.00010 -0.00002 -0.00012 1.91273 A15 1.95130 0.00001 0.00004 0.00004 0.00008 1.95139 A16 1.85023 0.00000 0.00004 0.00004 0.00008 1.85031 A17 1.89648 -0.00001 -0.00003 -0.00014 -0.00017 1.89631 A18 1.93875 0.00000 -0.00005 0.00000 -0.00005 1.93870 A19 2.04005 0.00000 0.00000 -0.00002 -0.00002 2.04003 A20 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A21 2.15209 0.00000 -0.00001 0.00003 0.00002 2.15211 A22 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15212 A23 2.09101 0.00000 0.00000 -0.00001 0.00000 2.09101 A24 2.04007 0.00000 0.00000 -0.00002 -0.00002 2.04005 A25 1.95121 0.00001 0.00004 0.00004 0.00008 1.95129 A26 1.91131 0.00001 0.00011 0.00008 0.00018 1.91149 A27 1.91287 -0.00001 -0.00010 -0.00002 -0.00012 1.91275 A28 1.89652 -0.00001 -0.00003 -0.00014 -0.00017 1.89635 A29 1.93876 0.00000 -0.00005 0.00000 -0.00005 1.93871 A30 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 D1 -2.01402 0.00000 -0.00001 -0.00001 -0.00002 -2.01404 D2 -0.00045 0.00000 0.00000 -0.00002 -0.00002 -0.00046 D3 2.14583 0.00000 0.00000 0.00000 -0.00001 2.14582 D4 -0.00046 0.00000 0.00000 -0.00002 -0.00002 -0.00048 D5 2.01311 0.00000 0.00001 -0.00002 -0.00002 2.01309 D6 -2.12380 0.00000 0.00001 -0.00001 -0.00001 -2.12381 D7 2.12290 0.00000 -0.00001 -0.00002 -0.00003 2.12287 D8 -2.14672 0.00000 0.00000 -0.00003 -0.00003 -2.14674 D9 -0.00044 0.00000 0.00000 -0.00002 -0.00002 -0.00045 D10 -0.73580 0.00000 0.00016 -0.00002 0.00014 -0.73566 D11 1.28698 0.00001 0.00021 0.00005 0.00027 1.28725 D12 -2.83866 0.00000 0.00010 0.00008 0.00017 -2.83848 D13 -2.74136 -0.00001 0.00014 -0.00004 0.00009 -2.74127 D14 -0.71858 0.00000 0.00019 0.00003 0.00022 -0.71836 D15 1.43897 0.00000 0.00007 0.00005 0.00013 1.43910 D16 1.41689 -0.00001 0.00013 -0.00004 0.00009 1.41699 D17 -2.84351 0.00000 0.00019 0.00004 0.00022 -2.84329 D18 -0.68596 -0.00001 0.00007 0.00006 0.00013 -0.68583 D19 0.68660 0.00001 -0.00007 -0.00003 -0.00010 0.68650 D20 -1.41626 0.00001 -0.00013 0.00006 -0.00007 -1.41632 D21 2.84411 0.00000 -0.00018 -0.00001 -0.00020 2.84392 D22 -1.43832 0.00000 -0.00007 -0.00003 -0.00010 -1.43842 D23 2.74201 0.00001 -0.00013 0.00006 -0.00007 2.74194 D24 0.71920 0.00000 -0.00019 -0.00001 -0.00020 0.71900 D25 2.83929 0.00000 -0.00009 -0.00005 -0.00015 2.83914 D26 0.73644 0.00000 -0.00016 0.00004 -0.00011 0.73632 D27 -1.28638 -0.00001 -0.00021 -0.00003 -0.00024 -1.28662 D28 -2.42007 0.00000 -0.00049 0.00013 -0.00036 -2.42043 D29 0.72517 0.00001 -0.00008 -0.00005 -0.00013 0.72504 D30 1.75164 -0.00001 -0.00063 0.00010 -0.00053 1.75111 D31 -1.38630 0.00000 -0.00022 -0.00008 -0.00030 -1.38660 D32 -0.27720 0.00000 -0.00063 0.00014 -0.00049 -0.27769 D33 2.86805 0.00000 -0.00022 -0.00005 -0.00026 2.86778 D34 3.13769 -0.00001 -0.00044 0.00020 -0.00024 3.13745 D35 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -3.13776 0.00001 0.00044 -0.00020 0.00024 -3.13751 D38 -0.72529 -0.00001 0.00008 0.00005 0.00013 -0.72516 D39 1.38618 0.00000 0.00022 0.00008 0.00029 1.38647 D40 -2.86813 0.00000 0.00022 0.00004 0.00026 -2.86787 D41 2.41990 0.00000 0.00049 -0.00014 0.00035 2.42026 D42 -1.75182 0.00001 0.00063 -0.00011 0.00052 -1.75130 D43 0.27706 0.00000 0.00063 -0.00014 0.00049 0.27755 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000703 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-4.688802D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5408 -DE/DX = -0.0001 ! ! R4 R(1,7) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1076 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1057 -DE/DX = 0.0 ! ! R7 R(4,14) 1.54 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1109 -DE/DX = 0.0 ! ! R9 R(7,9) 1.106 -DE/DX = 0.0001 ! ! R10 R(7,10) 1.5003 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0843 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3377 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0843 -DE/DX = 0.0 ! ! R14 R(12,14) 1.5003 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1109 -DE/DX = 0.0 ! ! R16 R(14,16) 1.106 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 105.9341 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.646 -DE/DX = 0.0 ! ! A3 A(2,1,7) 108.9592 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6831 -DE/DX = 0.0 ! ! A5 A(3,1,7) 108.5182 -DE/DX = 0.0 ! ! A6 A(4,1,7) 114.73 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.6839 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6462 -DE/DX = 0.0 ! ! A9 A(1,4,14) 114.7278 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9345 -DE/DX = 0.0 ! ! A11 A(5,4,14) 108.5177 -DE/DX = 0.0 ! ! A12 A(6,4,14) 108.9606 -DE/DX = 0.0 ! ! A13 A(1,7,8) 109.5087 -DE/DX = 0.0 ! ! A14 A(1,7,9) 109.5983 -DE/DX = 0.0 ! ! A15 A(1,7,10) 111.8015 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.0106 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.6602 -DE/DX = 0.0 ! ! A18 A(9,7,10) 111.0821 -DE/DX = 0.0 ! ! A19 A(7,10,11) 116.8863 -DE/DX = 0.0 ! ! A20 A(7,10,12) 119.8075 -DE/DX = 0.0 ! ! A21 A(11,10,12) 123.3058 -DE/DX = 0.0 ! ! A22 A(10,12,13) 123.3062 -DE/DX = 0.0 ! ! A23 A(10,12,14) 119.8062 -DE/DX = 0.0 ! ! A24 A(13,12,14) 116.8872 -DE/DX = 0.0 ! ! A25 A(4,14,12) 111.7961 -DE/DX = 0.0 ! ! A26 A(4,14,15) 109.5099 -DE/DX = 0.0 ! ! A27 A(4,14,16) 109.5993 -DE/DX = 0.0 ! ! A28 A(12,14,15) 108.6623 -DE/DX = 0.0 ! ! A29 A(12,14,16) 111.083 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.0112 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -115.3947 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0256 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 122.9471 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -0.0266 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 115.3425 -DE/DX = 0.0 ! ! D6 D(3,1,4,14) -121.6848 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 121.6332 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -122.9977 -DE/DX = 0.0 ! ! D9 D(7,1,4,14) -0.025 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -42.1584 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 73.7385 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) -162.643 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -157.0685 -DE/DX = 0.0 ! ! D14 D(3,1,7,9) -41.1716 -DE/DX = 0.0 ! ! D15 D(3,1,7,10) 82.4469 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) 81.182 -DE/DX = 0.0 ! ! D17 D(4,1,7,9) -162.9211 -DE/DX = 0.0 ! ! D18 D(4,1,7,10) -39.3027 -DE/DX = 0.0 ! ! D19 D(1,4,14,12) 39.3391 -DE/DX = 0.0 ! ! D20 D(1,4,14,15) -81.1455 -DE/DX = 0.0 ! ! D21 D(1,4,14,16) 162.9557 -DE/DX = 0.0 ! ! D22 D(5,4,14,12) -82.4096 -DE/DX = 0.0 ! ! D23 D(5,4,14,15) 157.1058 -DE/DX = 0.0 ! ! D24 D(5,4,14,16) 41.207 -DE/DX = 0.0 ! ! D25 D(6,4,14,12) 162.6794 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) 42.1948 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) -73.704 -DE/DX = 0.0 ! ! D28 D(1,7,10,11) -138.6599 -DE/DX = 0.0 ! ! D29 D(1,7,10,12) 41.5491 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) 100.3617 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) -79.4292 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -15.8822 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) 164.3269 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) 179.7767 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) -0.0033 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) -0.0002 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) -179.7802 -DE/DX = 0.0 ! ! D38 D(10,12,14,4) -41.5558 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) 79.4221 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) -164.3316 -DE/DX = 0.0 ! ! D41 D(13,12,14,4) 138.6503 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -100.3718 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) 15.8745 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246282 -0.774880 -0.088419 2 1 0 -2.040793 -1.149452 0.583240 3 1 0 -1.512936 -1.130686 -1.102870 4 6 0 -1.251785 0.765870 -0.088486 5 1 0 -1.520502 1.119689 -1.103089 6 1 0 -2.049249 1.134818 0.582782 7 6 0 0.094643 -1.414338 0.317439 8 1 0 0.181198 -1.423379 1.424905 9 1 0 0.110931 -2.474096 0.001533 10 6 0 1.263866 -0.664205 -0.249341 11 1 0 2.083316 -1.256580 -0.640903 12 6 0 1.259036 0.673442 -0.249092 13 1 0 2.074182 1.271871 -0.640427 14 6 0 0.084378 1.414871 0.317905 15 1 0 0.170699 1.424023 1.425386 16 1 0 0.093039 2.474861 0.002483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105747 0.000000 3 H 1.107616 1.766905 0.000000 4 C 1.540760 2.177660 2.166587 0.000000 5 H 2.166598 2.874615 2.250388 1.107617 0.000000 6 H 2.177662 2.284285 2.874293 1.105745 1.766908 7 C 1.540035 2.168156 2.163804 2.594408 3.323837 8 H 2.179082 2.391794 3.057026 3.022682 3.969098 9 H 2.176570 2.592871 2.379370 3.516032 4.098422 10 C 2.517735 3.442299 2.942235 2.898187 3.415241 11 H 3.409325 4.303287 3.627987 3.939336 4.341403 12 C 2.898288 3.860646 3.415793 2.517650 2.941816 13 H 3.939465 4.928812 4.342068 3.409214 3.627530 14 C 2.594372 3.341033 3.324135 1.540029 2.163792 15 H 3.022353 3.496095 3.969036 2.179091 3.057117 16 H 3.516086 4.245723 4.098894 2.176575 2.379558 6 7 8 9 10 6 H 0.000000 7 C 3.341388 0.000000 8 H 3.496918 1.110880 0.000000 9 H 4.245997 1.105961 1.770574 0.000000 10 C 3.860783 1.500341 2.133452 2.160533 0.000000 11 H 4.928923 2.213172 2.813084 2.405280 1.084310 12 C 3.442330 2.456745 2.891481 3.359755 1.337656 13 H 4.303221 3.471571 3.887591 4.277702 2.134936 14 C 2.168169 2.829228 3.048030 3.901905 2.456729 15 H 2.392026 3.047889 2.847422 4.150453 2.891439 16 H 2.592656 3.901932 4.150583 4.948990 3.359760 11 12 13 14 15 11 H 0.000000 12 C 2.134933 0.000000 13 H 2.528467 1.084308 0.000000 14 C 3.471558 1.500341 2.213181 0.000000 15 H 3.887581 2.133477 2.813180 1.110877 0.000000 16 H 4.277710 2.160544 2.405296 1.105959 1.770577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770904 -1.213994 -0.175417 2 1 0 1.142881 -2.052387 0.442164 3 1 0 1.125953 -1.414081 -1.205329 4 6 0 -0.769856 -1.214575 -0.175667 5 1 0 -1.124435 -1.414453 -1.205782 6 1 0 -1.141404 -2.053523 0.441417 7 6 0 1.414591 0.095101 0.318188 8 1 0 1.423804 0.108170 1.428953 9 1 0 2.474424 0.128880 0.003926 10 6 0 0.668237 1.301641 -0.169909 11 1 0 1.263254 2.143311 -0.506472 12 6 0 -0.669419 1.301064 -0.169823 13 1 0 -1.265213 2.142215 -0.506303 14 6 0 -1.414637 0.093834 0.318307 15 1 0 -1.423617 0.106727 1.429074 16 1 0 -2.474565 0.126718 0.004275 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088530 4.6008551 2.5802368 ********************************************************************** 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 -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 1 1 C 1S 0.35635 0.24384 -0.38377 -0.19726 0.34952 2 1PX -0.04851 0.14704 0.07130 0.14542 0.18700 3 1PY 0.07672 0.07750 0.06887 0.15990 -0.06291 4 1PZ 0.02012 0.02737 0.00589 0.09191 -0.00549 5 2 H 1S 0.13565 0.11432 -0.18864 -0.10172 0.22131 6 3 H 1S 0.14209 0.11452 -0.17205 -0.12809 0.20122 7 4 C 1S 0.35636 -0.24369 -0.38384 -0.19729 -0.34951 8 1PX 0.04844 0.14713 -0.07131 -0.14556 0.18695 9 1PY 0.07676 -0.07740 0.06879 0.15977 0.06304 10 1PZ 0.02015 -0.02738 0.00586 0.09191 0.00558 11 5 H 1S 0.14210 -0.11444 -0.17207 -0.12810 -0.20122 12 6 H 1S 0.13565 -0.11425 -0.18869 -0.10176 -0.22130 13 7 C 1S 0.35646 0.46431 0.01543 0.36645 -0.07364 14 1PX -0.09267 0.02196 -0.02426 0.11416 -0.00726 15 1PY -0.00585 -0.00883 0.18617 0.01416 -0.27944 16 1PZ -0.03726 -0.02467 -0.00130 0.08372 -0.01297 17 8 H 1S 0.14654 0.19402 0.00664 0.21340 -0.04099 18 9 H 1S 0.12784 0.22542 -0.00163 0.21367 -0.04002 19 10 C 1S 0.35188 0.19871 0.43328 -0.20260 -0.28109 20 1PX -0.07190 0.15581 -0.13510 0.20389 -0.20606 21 1PY -0.09515 -0.07836 0.05033 -0.16635 -0.01377 22 1PZ 0.02967 0.02936 0.00073 0.09572 -0.01261 23 11 H 1S 0.10934 0.10018 0.18336 -0.11821 -0.20146 24 12 C 1S 0.35188 -0.19887 0.43320 -0.20257 0.28113 25 1PX 0.07198 0.15568 0.13513 -0.20376 -0.20602 26 1PY -0.09510 0.07848 0.05048 -0.16654 0.01363 27 1PZ 0.02965 -0.02936 0.00070 0.09574 0.01263 28 13 H 1S 0.10934 -0.10025 0.18332 -0.11819 0.20149 29 14 C 1S 0.35647 -0.46429 0.01525 0.36648 0.07361 30 1PX 0.09267 0.02194 0.02410 -0.11416 -0.00749 31 1PY -0.00577 0.00877 0.18618 0.01407 0.27942 32 1PZ -0.03728 0.02469 -0.00128 0.08374 0.01303 33 15 H 1S 0.14654 -0.19400 0.00656 0.21341 0.04099 34 16 H 1S 0.12784 -0.22541 -0.00171 0.21369 0.04000 6 7 8 9 10 O O O O O Eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 1 1 C 1S -0.18457 0.00164 0.00417 -0.00727 -0.05840 2 1PX -0.07741 -0.16906 -0.01289 -0.28516 -0.00056 3 1PY 0.10953 0.16952 -0.20862 -0.24029 0.13719 4 1PZ 0.11157 0.10110 0.38372 -0.16287 -0.22346 5 2 H 1S -0.11738 -0.08626 0.25479 -0.00701 -0.20355 6 3 H 1S -0.18221 -0.12104 -0.21748 0.07193 0.10557 7 4 C 1S 0.18456 0.00178 0.00435 -0.00723 0.05837 8 1PX -0.07750 0.16885 0.01285 0.28538 -0.00069 9 1PY -0.10949 0.16957 -0.20877 -0.24016 -0.13720 10 1PZ -0.11205 0.10103 0.38356 -0.16271 0.22342 11 5 H 1S 0.18250 -0.12084 -0.21734 0.07184 -0.10558 12 6 H 1S 0.11725 -0.08624 0.25486 -0.00683 0.20354 13 7 C 1S 0.21256 -0.02332 -0.01937 -0.01639 0.03689 14 1PX 0.12842 -0.33682 0.01090 -0.03953 0.25716 15 1PY -0.06608 -0.00978 -0.06067 0.39727 -0.00603 16 1PZ 0.22469 0.06077 0.30991 0.14613 -0.37333 17 8 H 1S 0.24214 0.02485 0.20205 0.10212 -0.25017 18 9 H 1S 0.13712 -0.23878 -0.06262 -0.05711 0.28500 19 10 C 1S -0.26387 -0.02205 0.01138 0.01726 -0.08312 20 1PX -0.17529 -0.23096 -0.07587 0.28010 -0.03457 21 1PY -0.11925 -0.29540 0.19244 -0.08322 -0.07496 22 1PZ 0.07899 0.13946 0.07347 0.21878 -0.04506 23 11 H 1S -0.27112 -0.27303 0.06097 0.02861 -0.09402 24 12 C 1S 0.26386 -0.02187 0.01157 0.01733 0.08311 25 1PX -0.17564 0.23112 0.07559 -0.28004 -0.03412 26 1PY 0.11916 -0.29510 0.19263 -0.08337 0.07504 27 1PZ -0.07913 0.13937 0.07336 0.21883 0.04502 28 13 H 1S 0.27126 -0.27283 0.06120 0.02872 0.09388 29 14 C 1S -0.21253 -0.02349 -0.01954 -0.01643 -0.03686 30 1PX 0.12809 0.33694 -0.01073 0.03932 0.25706 31 1PY 0.06626 -0.00945 -0.06076 0.39729 0.00589 32 1PZ -0.22501 0.06056 0.30961 0.14643 0.37339 33 15 H 1S -0.24232 0.02468 0.20178 0.10228 0.25026 34 16 H 1S -0.13690 -0.23889 -0.06268 -0.05727 -0.28489 11 12 13 14 15 O O O O O Eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 1 1 C 1S -0.07629 -0.04096 0.02846 -0.00107 0.01846 2 1PX 0.29998 0.00499 -0.10525 -0.02867 -0.44144 3 1PY -0.24691 -0.27687 0.20701 -0.24338 -0.03260 4 1PZ -0.19547 0.04927 -0.25159 -0.34972 0.02847 5 2 H 1S 0.09555 0.16308 -0.24671 -0.01695 -0.08090 6 3 H 1S 0.20170 -0.01621 0.14487 0.29542 -0.12476 7 4 C 1S -0.07633 0.04093 0.02847 0.00112 0.01845 8 1PX -0.29973 0.00468 0.10519 -0.02792 0.44151 9 1PY -0.24709 0.27676 0.20718 0.24329 -0.03273 10 1PZ -0.19565 -0.04919 -0.25169 0.34975 0.02774 11 5 H 1S 0.20167 0.01628 0.14504 -0.29562 -0.12405 12 6 H 1S 0.09557 -0.16300 -0.24680 0.01658 -0.08104 13 7 C 1S -0.01330 -0.09729 0.00587 -0.02357 0.00281 14 1PX 0.13157 0.43204 -0.00071 0.02653 0.32951 15 1PY 0.06230 -0.00516 -0.17512 0.34463 0.02996 16 1PZ 0.11144 0.13573 0.31443 0.17277 -0.03567 17 8 H 1S 0.07757 0.05464 0.24651 0.13165 -0.02983 18 9 H 1S 0.06462 0.24173 -0.06889 -0.02330 0.27714 19 10 C 1S 0.02873 -0.03642 -0.06264 -0.01260 -0.01287 20 1PX -0.34768 0.00339 -0.09870 -0.00129 -0.26340 21 1PY -0.10851 0.27828 0.28678 -0.15489 -0.01525 22 1PZ 0.15633 -0.08456 0.05328 0.12718 -0.08865 23 11 H 1S -0.23081 0.17448 0.07928 -0.14826 -0.12140 24 12 C 1S 0.02867 0.03644 -0.06267 0.01255 -0.01289 25 1PX 0.34782 0.00359 0.09847 -0.00083 0.26340 26 1PY -0.10826 -0.27836 0.28672 0.15492 -0.01541 27 1PZ 0.15626 0.08457 0.05331 -0.12735 -0.08840 28 13 H 1S -0.23088 -0.17451 0.07915 0.14800 -0.12175 29 14 C 1S -0.01327 0.09727 0.00591 0.02359 0.00276 30 1PX -0.13182 0.43202 0.00091 0.02612 -0.32960 31 1PY 0.06221 0.00568 -0.17505 -0.34461 0.03043 32 1PZ 0.11125 -0.13581 0.31432 -0.17285 -0.03536 33 15 H 1S 0.07742 -0.05464 0.24647 -0.13167 -0.02966 34 16 H 1S 0.06484 -0.24176 -0.06884 0.02387 0.27712 16 17 18 19 20 O O V V V Eigenvalues -- -0.39562 -0.34798 0.05455 0.14760 0.15683 1 1 C 1S -0.00986 0.05003 -0.03814 0.11925 -0.14085 2 1PX -0.01338 0.00324 -0.05048 0.10663 0.59157 3 1PY -0.24075 0.10044 -0.07816 0.34724 0.08234 4 1PZ 0.27835 0.05949 -0.03007 0.12192 0.03003 5 2 H 1S 0.28521 -0.01134 0.01891 0.11492 -0.07037 6 3 H 1S -0.19554 -0.04042 0.00772 0.07918 -0.05658 7 4 C 1S 0.00983 0.05004 0.03815 0.11917 0.14094 8 1PX -0.01359 -0.00335 -0.05055 -0.10713 0.59159 9 1PY 0.24076 0.10045 0.07812 0.34712 -0.08168 10 1PZ -0.27834 0.05949 0.03009 0.12202 -0.02981 11 5 H 1S 0.19567 -0.04039 -0.00771 0.07910 0.05660 12 6 H 1S -0.28516 -0.01138 -0.01892 0.11495 0.07041 13 7 C 1S 0.01459 -0.00831 0.01451 -0.06337 -0.08415 14 1PX 0.00992 0.04318 -0.01588 0.05847 0.19142 15 1PY 0.24047 -0.04442 -0.01455 0.47985 0.04940 16 1PZ -0.20880 -0.18217 0.00403 0.04518 0.08200 17 8 H 1S -0.16772 -0.18436 0.11202 -0.00162 -0.01465 18 9 H 1S 0.07316 0.08340 -0.03464 -0.01502 -0.15981 19 10 C 1S 0.01651 0.00419 -0.00475 -0.08014 0.05222 20 1PX 0.02397 -0.01130 -0.00149 -0.07922 0.13548 21 1PY -0.25936 0.22783 -0.25100 0.19625 -0.09411 22 1PZ 0.08382 0.59320 -0.64115 -0.10657 -0.01804 23 11 H 1S -0.18531 -0.01127 0.00542 -0.13016 -0.07465 24 12 C 1S -0.01651 0.00420 0.00475 -0.08014 -0.05215 25 1PX 0.02378 0.01118 -0.00164 0.07903 0.13536 26 1PY 0.25937 0.22783 0.25099 0.19631 0.09415 27 1PZ -0.08386 0.59321 0.64115 -0.10659 0.01804 28 13 H 1S 0.18528 -0.01127 -0.00541 -0.13016 0.07464 29 14 C 1S -0.01461 -0.00831 -0.01452 -0.06337 0.08403 30 1PX 0.01010 -0.04315 -0.01590 -0.05891 0.19130 31 1PY -0.24043 -0.04445 0.01453 0.47981 -0.04911 32 1PZ 0.20880 -0.18215 -0.00402 0.04528 -0.08188 33 15 H 1S 0.16775 -0.18434 -0.11201 -0.00163 0.01454 34 16 H 1S -0.07311 0.08337 0.03463 -0.01506 0.15981 21 22 23 24 25 V V V V V Eigenvalues -- 0.17053 0.17148 0.18696 0.20182 0.21161 1 1 C 1S -0.09822 -0.15220 0.24525 -0.02913 -0.03627 2 1PX -0.05641 -0.06110 -0.24294 -0.00049 0.10908 3 1PY -0.18633 -0.31374 0.23909 -0.16186 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0.01975 0.00650 0.08279 -0.03316 0.03355 28 13 H 1S 0.22090 0.20353 0.29664 -0.22557 0.35018 29 14 C 1S -0.05938 0.23097 -0.20923 -0.09462 0.27067 30 1PX 0.24838 -0.01784 0.00736 -0.01980 -0.14899 31 1PY 0.01110 0.05744 0.02099 0.02116 0.12612 32 1PZ 0.23848 -0.01990 -0.26686 -0.20323 0.03092 33 15 H 1S -0.21082 -0.13325 0.35469 0.24436 -0.18349 34 16 H 1S 0.34557 -0.18179 0.05347 -0.00941 -0.27930 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S 0.10535 0.34454 -0.38799 -0.08175 2 1PX 0.07552 0.21057 -0.03849 0.04313 3 1PY -0.08590 -0.10834 0.14607 0.10586 4 1PZ -0.10470 -0.04367 0.09325 0.09957 5 2 H 1S -0.08591 -0.30005 0.29643 0.04660 6 3 H 1S -0.18630 -0.30676 0.35065 0.12042 7 4 C 1S -0.10509 0.34446 0.38818 0.08182 8 1PX 0.07526 -0.21052 -0.03846 0.04320 9 1PY 0.08587 -0.10843 -0.14612 -0.10583 10 1PZ 0.10472 -0.04389 -0.09336 -0.09961 11 5 H 1S 0.18606 -0.30682 -0.35083 -0.12048 12 6 H 1S 0.08572 -0.29992 -0.29658 -0.04667 13 7 C 1S -0.05633 -0.21843 0.07615 -0.33553 14 1PX -0.25480 -0.09325 -0.07600 -0.11379 15 1PY 0.03696 0.10026 -0.04183 -0.02322 16 1PZ 0.04036 -0.02434 -0.00439 -0.12156 17 8 H 1S 0.00152 0.15660 -0.05146 0.29513 18 9 H 1S 0.24347 0.19976 0.00379 0.24021 19 10 C 1S -0.15732 -0.03319 0.01340 -0.18140 20 1PX 0.37817 -0.02163 0.12899 0.11805 21 1PY 0.23068 -0.04799 0.17779 -0.23108 22 1PZ -0.10216 0.00964 -0.05943 0.11380 23 11 H 1S -0.24733 0.06097 -0.19731 0.23397 24 12 C 1S 0.15730 -0.03334 -0.01344 0.18141 25 1PX 0.37839 0.02126 0.12919 0.11783 26 1PY -0.23042 -0.04775 -0.17771 0.23120 27 1PZ 0.10213 0.00954 0.05942 -0.11383 28 13 H 1S 0.24739 0.06070 0.19738 -0.23398 29 14 C 1S 0.05602 -0.21849 -0.07617 0.33558 30 1PX -0.25466 0.09343 -0.07605 -0.11380 31 1PY -0.03711 0.10033 0.04182 0.02311 32 1PZ -0.04040 -0.02425 0.00443 0.12163 33 15 H 1S -0.00125 0.15656 0.05146 -0.29520 34 16 H 1S -0.24322 0.20003 -0.00378 -0.24025 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08719 2 1PX 0.02006 0.99640 3 1PY -0.03533 -0.02851 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0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.87183 7 4 C 1S 0.00000 1.08719 8 1PX 0.00000 0.00000 0.99634 9 1PY 0.00000 0.00000 0.00000 1.03168 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.12818 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 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 0.87182 12 6 H 1S 0.00000 0.87780 13 7 C 1S 0.00000 0.00000 1.08169 14 1PX 0.00000 0.00000 0.00000 1.07141 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98622 16 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 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 1PZ 1.11547 17 8 H 1S 0.00000 0.85915 18 9 H 1S 0.00000 0.00000 0.87131 19 10 C 1S 0.00000 0.00000 0.00000 1.11047 20 1PX 0.00000 0.00000 0.00000 0.00000 1.00385 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 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 1PY 1.02300 22 1PZ 0.00000 1.01883 23 11 H 1S 0.00000 0.00000 0.86557 24 12 C 1S 0.00000 0.00000 0.00000 1.11047 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00391 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 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 1PY 1.02294 27 1PZ 0.00000 1.01884 28 13 H 1S 0.00000 0.00000 0.86557 29 14 C 1S 0.00000 0.00000 0.00000 1.08169 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07143 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 0.98621 32 1PZ 0.00000 1.11545 33 15 H 1S 0.00000 0.00000 0.85915 34 16 H 1S 0.00000 0.00000 0.00000 0.87131 Gross orbital populations: 1 1 1 C 1S 1.08719 2 1PX 0.99640 3 1PY 1.03161 4 1PZ 1.12820 5 2 H 1S 0.87780 6 3 H 1S 0.87183 7 4 C 1S 1.08719 8 1PX 0.99634 9 1PY 1.03168 10 1PZ 1.12818 11 5 H 1S 0.87182 12 6 H 1S 0.87780 13 7 C 1S 1.08169 14 1PX 1.07141 15 1PY 0.98622 16 1PZ 1.11547 17 8 H 1S 0.85915 18 9 H 1S 0.87131 19 10 C 1S 1.11047 20 1PX 1.00385 21 1PY 1.02300 22 1PZ 1.01883 23 11 H 1S 0.86557 24 12 C 1S 1.11047 25 1PX 1.00391 26 1PY 1.02294 27 1PZ 1.01884 28 13 H 1S 0.86557 29 14 C 1S 1.08169 30 1PX 1.07143 31 1PY 0.98621 32 1PZ 1.11545 33 15 H 1S 0.85915 34 16 H 1S 0.87131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243393 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877796 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871828 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243391 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871822 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877797 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254795 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859154 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871309 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156155 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865573 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156161 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.865572 0.000000 0.000000 0.000000 14 C 0.000000 4.254794 0.000000 0.000000 15 H 0.000000 0.000000 0.859151 0.000000 16 H 0.000000 0.000000 0.000000 0.871310 Mulliken charges: 1 1 C -0.243393 2 H 0.122204 3 H 0.128172 4 C -0.243391 5 H 0.128178 6 H 0.122203 7 C -0.254795 8 H 0.140846 9 H 0.128691 10 C -0.156155 11 H 0.134427 12 C -0.156161 13 H 0.134428 14 C -0.254794 15 H 0.140849 16 H 0.128690 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006983 4 C 0.006991 7 C 0.014742 10 C -0.021728 12 C -0.021733 14 C 0.014745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656737378D+02 E-N=-2.509985813741D+02 KE=-2.116451014335D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074398 -1.101740 2 O -0.947616 -0.976041 3 O -0.945308 -0.963977 4 O -0.796647 -0.808149 5 O -0.758706 -0.774672 6 O -0.624898 -0.660292 7 O -0.616116 -0.612697 8 O -0.592618 -0.598276 9 O -0.513315 -0.470839 10 O -0.499024 -0.526552 11 O -0.495648 -0.489370 12 O -0.471690 -0.475182 13 O -0.469722 -0.482289 14 O -0.420035 -0.428991 15 O -0.416567 -0.418345 16 O -0.395617 -0.424624 17 O -0.347982 -0.370220 18 V 0.054553 -0.251925 19 V 0.147603 -0.186538 20 V 0.156825 -0.183983 21 V 0.170526 -0.193606 22 V 0.171476 -0.167400 23 V 0.186963 -0.185632 24 V 0.201820 -0.242794 25 V 0.211610 -0.222570 26 V 0.213827 -0.234879 27 V 0.229082 -0.222715 28 V 0.232403 -0.227688 29 V 0.232736 -0.215901 30 V 0.238326 -0.227061 31 V 0.240660 -0.175085 32 V 0.240770 -0.235250 33 V 0.242219 -0.233325 34 V 0.247343 -0.211120 Total kinetic energy from orbitals=-2.116451014335D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C6H10|JR814|31-Oct-2016|0 ||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop =full||Title Card Required||0,1|C,-1.2462821195,-0.7748801346,-0.08841 87801|H,-2.0407927664,-1.1494518964,0.5832398239|H,-1.5129359151,-1.13 06860622,-1.1028701409|C,-1.2517853406,0.7658696276,-0.0884862407|H,-1 .5205024746,1.1196892106,-1.1030891709|H,-2.049249304,1.1348175437,0.5 827823338|C,0.0946429154,-1.4143382949,0.3174390667|H,0.1811977013,-1. 4233792516,1.4249052234|H,0.1109314365,-2.4740962465,0.0015329909|C,1. 2638660095,-0.6642049225,-0.2493407081|H,2.0833162233,-1.256579546,-0. 6409030141|C,1.2590360949,0.6734420264,-0.2490918497|H,2.0741824823,1. 2718707365,-0.6404273191|C,0.0843779107,1.414870752,0.3179049782|H,0.1 706989992,1.4240231842,1.4253855895|H,0.093039147,2.4748612738,0.00248 32173||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=2.212e-00 9|RMSF=3.099e-005|Dipole=-0.1779301,-0.0006938,0.097913|PG=C01 [X(C6H1 0)]||@ I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 31 14:37:48 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jr814\Desktop\3rd year computational lab\Exercise1\product_opt+freq_PM6_JiajunRen.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2462821195,-0.7748801346,-0.0884187801 H,0,-2.0407927664,-1.1494518964,0.5832398239 H,0,-1.5129359151,-1.1306860622,-1.1028701409 C,0,-1.2517853406,0.7658696276,-0.0884862407 H,0,-1.5205024746,1.1196892106,-1.1030891709 H,0,-2.049249304,1.1348175437,0.5827823338 C,0,0.0946429154,-1.4143382949,0.3174390667 H,0,0.1811977013,-1.4233792516,1.4249052234 H,0,0.1109314365,-2.4740962465,0.0015329909 C,0,1.2638660095,-0.6642049225,-0.2493407081 H,0,2.0833162233,-1.256579546,-0.6409030141 C,0,1.2590360949,0.6734420264,-0.2490918497 H,0,2.0741824823,1.2718707365,-0.6404273191 C,0,0.0843779107,1.414870752,0.3179049782 H,0,0.1706989992,1.4240231842,1.4253855895 H,0,0.093039147,2.4748612738,0.0024832173 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5408 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.54 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1076 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1057 calculate D2E/DX2 analytically ! ! R7 R(4,14) 1.54 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1109 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.106 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5003 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0843 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.3377 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0843 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.5003 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1109 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.106 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.9341 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.646 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 108.9592 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6831 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 108.5182 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 114.73 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 108.6839 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.6462 calculate D2E/DX2 analytically ! ! A9 A(1,4,14) 114.7278 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 105.9345 calculate D2E/DX2 analytically ! ! A11 A(5,4,14) 108.5177 calculate D2E/DX2 analytically ! ! A12 A(6,4,14) 108.9606 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 109.5087 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 109.5983 calculate D2E/DX2 analytically ! ! A15 A(1,7,10) 111.8015 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.0106 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.6602 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 111.0821 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 116.8863 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 119.8075 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 123.3058 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 123.3062 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 119.8062 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 116.8872 calculate D2E/DX2 analytically ! ! A25 A(4,14,12) 111.7961 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 109.5099 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 109.5993 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 108.6623 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 111.083 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.0112 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -115.3947 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0256 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) 122.9471 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -0.0266 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 115.3425 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,14) -121.6848 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) 121.6332 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) -122.9977 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,14) -0.025 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -42.1584 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 73.7385 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,10) -162.643 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,8) -157.0685 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,9) -41.1716 calculate D2E/DX2 analytically ! ! D15 D(3,1,7,10) 82.4469 calculate D2E/DX2 analytically ! ! D16 D(4,1,7,8) 81.182 calculate D2E/DX2 analytically ! ! D17 D(4,1,7,9) -162.9211 calculate D2E/DX2 analytically ! ! D18 D(4,1,7,10) -39.3027 calculate D2E/DX2 analytically ! ! D19 D(1,4,14,12) 39.3391 calculate D2E/DX2 analytically ! ! D20 D(1,4,14,15) -81.1455 calculate D2E/DX2 analytically ! ! D21 D(1,4,14,16) 162.9557 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,12) -82.4096 calculate D2E/DX2 analytically ! ! D23 D(5,4,14,15) 157.1058 calculate D2E/DX2 analytically ! ! D24 D(5,4,14,16) 41.207 calculate D2E/DX2 analytically ! ! D25 D(6,4,14,12) 162.6794 calculate D2E/DX2 analytically ! ! D26 D(6,4,14,15) 42.1948 calculate D2E/DX2 analytically ! ! D27 D(6,4,14,16) -73.704 calculate D2E/DX2 analytically ! ! D28 D(1,7,10,11) -138.6599 calculate D2E/DX2 analytically ! ! D29 D(1,7,10,12) 41.5491 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) 100.3617 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) -79.4292 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) -15.8822 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) 164.3269 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) 179.7767 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) -0.0033 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) -0.0002 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,14) -179.7802 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,4) -41.5558 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,15) 79.4221 calculate D2E/DX2 analytically ! ! D40 D(10,12,14,16) -164.3316 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,4) 138.6503 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) -100.3718 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) 15.8745 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246282 -0.774880 -0.088419 2 1 0 -2.040793 -1.149452 0.583240 3 1 0 -1.512936 -1.130686 -1.102870 4 6 0 -1.251785 0.765870 -0.088486 5 1 0 -1.520502 1.119689 -1.103089 6 1 0 -2.049249 1.134818 0.582782 7 6 0 0.094643 -1.414338 0.317439 8 1 0 0.181198 -1.423379 1.424905 9 1 0 0.110931 -2.474096 0.001533 10 6 0 1.263866 -0.664205 -0.249341 11 1 0 2.083316 -1.256580 -0.640903 12 6 0 1.259036 0.673442 -0.249092 13 1 0 2.074182 1.271871 -0.640427 14 6 0 0.084378 1.414871 0.317905 15 1 0 0.170699 1.424023 1.425386 16 1 0 0.093039 2.474861 0.002483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105747 0.000000 3 H 1.107616 1.766905 0.000000 4 C 1.540760 2.177660 2.166587 0.000000 5 H 2.166598 2.874615 2.250388 1.107617 0.000000 6 H 2.177662 2.284285 2.874293 1.105745 1.766908 7 C 1.540035 2.168156 2.163804 2.594408 3.323837 8 H 2.179082 2.391794 3.057026 3.022682 3.969098 9 H 2.176570 2.592871 2.379370 3.516032 4.098422 10 C 2.517735 3.442299 2.942235 2.898187 3.415241 11 H 3.409325 4.303287 3.627987 3.939336 4.341403 12 C 2.898288 3.860646 3.415793 2.517650 2.941816 13 H 3.939465 4.928812 4.342068 3.409214 3.627530 14 C 2.594372 3.341033 3.324135 1.540029 2.163792 15 H 3.022353 3.496095 3.969036 2.179091 3.057117 16 H 3.516086 4.245723 4.098894 2.176575 2.379558 6 7 8 9 10 6 H 0.000000 7 C 3.341388 0.000000 8 H 3.496918 1.110880 0.000000 9 H 4.245997 1.105961 1.770574 0.000000 10 C 3.860783 1.500341 2.133452 2.160533 0.000000 11 H 4.928923 2.213172 2.813084 2.405280 1.084310 12 C 3.442330 2.456745 2.891481 3.359755 1.337656 13 H 4.303221 3.471571 3.887591 4.277702 2.134936 14 C 2.168169 2.829228 3.048030 3.901905 2.456729 15 H 2.392026 3.047889 2.847422 4.150453 2.891439 16 H 2.592656 3.901932 4.150583 4.948990 3.359760 11 12 13 14 15 11 H 0.000000 12 C 2.134933 0.000000 13 H 2.528467 1.084308 0.000000 14 C 3.471558 1.500341 2.213181 0.000000 15 H 3.887581 2.133477 2.813180 1.110877 0.000000 16 H 4.277710 2.160544 2.405296 1.105959 1.770577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770904 -1.213994 -0.175417 2 1 0 1.142881 -2.052387 0.442164 3 1 0 1.125953 -1.414081 -1.205329 4 6 0 -0.769856 -1.214575 -0.175667 5 1 0 -1.124435 -1.414453 -1.205782 6 1 0 -1.141404 -2.053523 0.441417 7 6 0 1.414591 0.095101 0.318188 8 1 0 1.423804 0.108170 1.428953 9 1 0 2.474424 0.128880 0.003926 10 6 0 0.668237 1.301641 -0.169909 11 1 0 1.263254 2.143311 -0.506472 12 6 0 -0.669419 1.301064 -0.169823 13 1 0 -1.265213 2.142215 -0.506303 14 6 0 -1.414637 0.093834 0.318307 15 1 0 -1.423617 0.106727 1.429074 16 1 0 -2.474565 0.126718 0.004275 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088530 4.6008551 2.5802368 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.456796677643 -2.294115407955 -0.331489990773 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 2.159732490964 -3.878449214396 0.835568082170 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 2.127742483669 -2.672226679344 -2.277741456826 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -1.454816741607 -2.295215015754 -0.331961585442 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.124874392507 -2.672929019849 -2.278598545929 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 H6 Shell 6 S 6 bf 12 - 12 -2.156940067204 -3.880595967144 0.834157651134 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 C7 Shell 7 SP 6 bf 13 - 16 2.673188860812 0.179714844220 0.601287827750 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 H8 Shell 8 S 6 bf 17 - 17 2.690600221462 0.204412248201 2.700329623725 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 18 - 18 4.675984434849 0.243547041944 0.007419726296 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 C10 Shell 10 SP 6 bf 19 - 22 1.262784408375 2.459745126604 -0.321082417162 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 H11 Shell 11 S 6 bf 23 - 23 2.387204101353 4.050270276161 -0.957092523456 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 C12 Shell 12 SP 6 bf 24 - 27 -1.265018268278 2.458653736313 -0.320918684636 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 H13 Shell 13 S 6 bf 28 - 28 -2.390905273219 4.048198860097 -0.956773560295 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 -2.673276132248 0.177320844259 0.601513988678 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 -2.690246528360 0.201685232939 2.700557880834 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 -4.676250299190 0.239462455274 0.008078291866 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 146.4656737378 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: "\\icnas1.cc.ic.ac.uk\jr814\Desktop\3rd year computational lab\Exercise1\product_opt+freq_PM6_JiajunRen.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) = -0.178023360280E-02 A.U. after 2 cycles NFock= 1 Conv=0.29D-09 -V/T= 0.9999 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=2.62D-01 Max=3.20D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=1.85D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.90D-03 Max=5.36D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.00D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.04D-04 Max=4.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.75D-05 Max=9.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=9.79D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.70D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.17D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=1.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.84 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 -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 1 1 C 1S 0.35635 0.24384 -0.38377 -0.19726 0.34952 2 1PX -0.04851 0.14704 0.07130 0.14542 0.18700 3 1PY 0.07672 0.07750 0.06887 0.15990 -0.06291 4 1PZ 0.02012 0.02737 0.00589 0.09191 -0.00549 5 2 H 1S 0.13565 0.11432 -0.18864 -0.10172 0.22131 6 3 H 1S 0.14209 0.11452 -0.17205 -0.12809 0.20122 7 4 C 1S 0.35636 -0.24369 -0.38384 -0.19729 -0.34951 8 1PX 0.04844 0.14713 -0.07131 -0.14556 0.18695 9 1PY 0.07676 -0.07740 0.06879 0.15977 0.06304 10 1PZ 0.02015 -0.02738 0.00586 0.09191 0.00558 11 5 H 1S 0.14210 -0.11444 -0.17207 -0.12810 -0.20122 12 6 H 1S 0.13565 -0.11425 -0.18869 -0.10176 -0.22130 13 7 C 1S 0.35646 0.46431 0.01543 0.36645 -0.07364 14 1PX -0.09267 0.02196 -0.02426 0.11416 -0.00726 15 1PY -0.00585 -0.00883 0.18617 0.01416 -0.27944 16 1PZ -0.03726 -0.02467 -0.00130 0.08372 -0.01297 17 8 H 1S 0.14654 0.19402 0.00664 0.21340 -0.04099 18 9 H 1S 0.12784 0.22542 -0.00163 0.21367 -0.04002 19 10 C 1S 0.35188 0.19871 0.43328 -0.20260 -0.28109 20 1PX -0.07190 0.15581 -0.13510 0.20389 -0.20606 21 1PY -0.09515 -0.07836 0.05033 -0.16635 -0.01377 22 1PZ 0.02967 0.02936 0.00073 0.09572 -0.01261 23 11 H 1S 0.10934 0.10018 0.18336 -0.11821 -0.20146 24 12 C 1S 0.35188 -0.19887 0.43320 -0.20257 0.28113 25 1PX 0.07198 0.15568 0.13513 -0.20376 -0.20602 26 1PY -0.09510 0.07848 0.05048 -0.16654 0.01363 27 1PZ 0.02965 -0.02936 0.00070 0.09574 0.01263 28 13 H 1S 0.10934 -0.10025 0.18332 -0.11819 0.20149 29 14 C 1S 0.35647 -0.46429 0.01525 0.36648 0.07361 30 1PX 0.09267 0.02194 0.02410 -0.11416 -0.00749 31 1PY -0.00577 0.00877 0.18618 0.01407 0.27942 32 1PZ -0.03728 0.02469 -0.00128 0.08374 0.01303 33 15 H 1S 0.14654 -0.19400 0.00656 0.21341 0.04099 34 16 H 1S 0.12784 -0.22541 -0.00171 0.21369 0.04000 6 7 8 9 10 O O O O O Eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 1 1 C 1S -0.18457 0.00164 0.00417 -0.00727 -0.05840 2 1PX -0.07741 -0.16906 -0.01289 -0.28516 -0.00056 3 1PY 0.10953 0.16952 -0.20862 -0.24029 0.13719 4 1PZ 0.11157 0.10110 0.38372 -0.16287 -0.22346 5 2 H 1S -0.11738 -0.08626 0.25479 -0.00701 -0.20355 6 3 H 1S -0.18221 -0.12104 -0.21748 0.07193 0.10557 7 4 C 1S 0.18456 0.00178 0.00435 -0.00723 0.05837 8 1PX -0.07750 0.16885 0.01285 0.28538 -0.00069 9 1PY -0.10949 0.16957 -0.20877 -0.24016 -0.13720 10 1PZ -0.11205 0.10103 0.38356 -0.16271 0.22342 11 5 H 1S 0.18250 -0.12084 -0.21734 0.07184 -0.10558 12 6 H 1S 0.11725 -0.08624 0.25486 -0.00683 0.20354 13 7 C 1S 0.21256 -0.02332 -0.01937 -0.01639 0.03689 14 1PX 0.12842 -0.33682 0.01090 -0.03953 0.25716 15 1PY -0.06608 -0.00978 -0.06067 0.39727 -0.00603 16 1PZ 0.22469 0.06077 0.30991 0.14613 -0.37333 17 8 H 1S 0.24214 0.02485 0.20205 0.10212 -0.25017 18 9 H 1S 0.13712 -0.23878 -0.06262 -0.05711 0.28500 19 10 C 1S -0.26387 -0.02205 0.01138 0.01726 -0.08312 20 1PX -0.17529 -0.23096 -0.07587 0.28010 -0.03457 21 1PY -0.11925 -0.29540 0.19244 -0.08322 -0.07496 22 1PZ 0.07899 0.13946 0.07347 0.21878 -0.04506 23 11 H 1S -0.27112 -0.27303 0.06097 0.02861 -0.09402 24 12 C 1S 0.26386 -0.02187 0.01157 0.01733 0.08311 25 1PX -0.17564 0.23112 0.07559 -0.28004 -0.03412 26 1PY 0.11916 -0.29510 0.19263 -0.08337 0.07504 27 1PZ -0.07913 0.13937 0.07336 0.21883 0.04502 28 13 H 1S 0.27126 -0.27283 0.06120 0.02872 0.09388 29 14 C 1S -0.21253 -0.02349 -0.01954 -0.01643 -0.03686 30 1PX 0.12809 0.33694 -0.01073 0.03932 0.25706 31 1PY 0.06626 -0.00945 -0.06076 0.39729 0.00589 32 1PZ -0.22501 0.06056 0.30961 0.14643 0.37339 33 15 H 1S -0.24232 0.02468 0.20178 0.10228 0.25026 34 16 H 1S -0.13690 -0.23889 -0.06268 -0.05727 -0.28489 11 12 13 14 15 O O O O O Eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 1 1 C 1S -0.07629 -0.04096 0.02846 -0.00107 0.01846 2 1PX 0.29998 0.00499 -0.10525 -0.02867 -0.44144 3 1PY -0.24691 -0.27687 0.20701 -0.24338 -0.03260 4 1PZ -0.19547 0.04927 -0.25159 -0.34972 0.02847 5 2 H 1S 0.09555 0.16308 -0.24671 -0.01695 -0.08090 6 3 H 1S 0.20170 -0.01621 0.14487 0.29542 -0.12476 7 4 C 1S -0.07633 0.04093 0.02847 0.00112 0.01845 8 1PX -0.29973 0.00468 0.10519 -0.02792 0.44151 9 1PY -0.24709 0.27676 0.20718 0.24329 -0.03273 10 1PZ -0.19565 -0.04919 -0.25169 0.34975 0.02774 11 5 H 1S 0.20167 0.01628 0.14504 -0.29562 -0.12405 12 6 H 1S 0.09557 -0.16300 -0.24680 0.01658 -0.08104 13 7 C 1S -0.01330 -0.09729 0.00587 -0.02357 0.00281 14 1PX 0.13157 0.43204 -0.00071 0.02653 0.32951 15 1PY 0.06230 -0.00516 -0.17512 0.34463 0.02996 16 1PZ 0.11144 0.13573 0.31443 0.17277 -0.03567 17 8 H 1S 0.07757 0.05464 0.24651 0.13165 -0.02983 18 9 H 1S 0.06462 0.24173 -0.06889 -0.02330 0.27714 19 10 C 1S 0.02873 -0.03642 -0.06264 -0.01260 -0.01287 20 1PX -0.34768 0.00339 -0.09870 -0.00129 -0.26340 21 1PY -0.10851 0.27828 0.28678 -0.15489 -0.01525 22 1PZ 0.15633 -0.08456 0.05328 0.12718 -0.08865 23 11 H 1S -0.23081 0.17448 0.07928 -0.14826 -0.12140 24 12 C 1S 0.02867 0.03644 -0.06267 0.01255 -0.01289 25 1PX 0.34782 0.00359 0.09847 -0.00083 0.26340 26 1PY -0.10826 -0.27836 0.28672 0.15492 -0.01541 27 1PZ 0.15626 0.08457 0.05331 -0.12735 -0.08840 28 13 H 1S -0.23088 -0.17451 0.07915 0.14800 -0.12175 29 14 C 1S -0.01327 0.09727 0.00591 0.02359 0.00276 30 1PX -0.13182 0.43202 0.00091 0.02612 -0.32960 31 1PY 0.06221 0.00568 -0.17505 -0.34461 0.03043 32 1PZ 0.11125 -0.13581 0.31432 -0.17285 -0.03536 33 15 H 1S 0.07742 -0.05464 0.24647 -0.13167 -0.02966 34 16 H 1S 0.06484 -0.24176 -0.06884 0.02387 0.27712 16 17 18 19 20 O O V V V Eigenvalues -- -0.39562 -0.34798 0.05455 0.14760 0.15683 1 1 C 1S -0.00986 0.05003 -0.03814 0.11925 -0.14085 2 1PX -0.01338 0.00324 -0.05048 0.10663 0.59157 3 1PY -0.24075 0.10044 -0.07816 0.34724 0.08234 4 1PZ 0.27835 0.05949 -0.03007 0.12192 0.03003 5 2 H 1S 0.28521 -0.01134 0.01891 0.11492 -0.07037 6 3 H 1S -0.19554 -0.04042 0.00772 0.07918 -0.05658 7 4 C 1S 0.00983 0.05004 0.03815 0.11917 0.14094 8 1PX -0.01359 -0.00335 -0.05055 -0.10713 0.59159 9 1PY 0.24076 0.10045 0.07812 0.34712 -0.08168 10 1PZ -0.27834 0.05949 0.03009 0.12202 -0.02981 11 5 H 1S 0.19567 -0.04039 -0.00771 0.07910 0.05660 12 6 H 1S -0.28516 -0.01138 -0.01892 0.11495 0.07041 13 7 C 1S 0.01459 -0.00831 0.01451 -0.06337 -0.08415 14 1PX 0.00992 0.04318 -0.01588 0.05847 0.19142 15 1PY 0.24047 -0.04442 -0.01455 0.47985 0.04940 16 1PZ -0.20880 -0.18217 0.00403 0.04518 0.08200 17 8 H 1S -0.16772 -0.18436 0.11202 -0.00162 -0.01465 18 9 H 1S 0.07316 0.08340 -0.03464 -0.01502 -0.15981 19 10 C 1S 0.01651 0.00419 -0.00475 -0.08014 0.05222 20 1PX 0.02397 -0.01130 -0.00149 -0.07922 0.13548 21 1PY -0.25936 0.22783 -0.25100 0.19625 -0.09411 22 1PZ 0.08382 0.59320 -0.64115 -0.10657 -0.01804 23 11 H 1S -0.18531 -0.01127 0.00542 -0.13016 -0.07465 24 12 C 1S -0.01651 0.00420 0.00475 -0.08014 -0.05215 25 1PX 0.02378 0.01118 -0.00164 0.07903 0.13536 26 1PY 0.25937 0.22783 0.25099 0.19631 0.09415 27 1PZ -0.08386 0.59321 0.64115 -0.10659 0.01804 28 13 H 1S 0.18528 -0.01127 -0.00541 -0.13016 0.07464 29 14 C 1S -0.01461 -0.00831 -0.01452 -0.06337 0.08403 30 1PX 0.01010 -0.04315 -0.01590 -0.05891 0.19130 31 1PY -0.24043 -0.04445 0.01453 0.47981 -0.04911 32 1PZ 0.20880 -0.18215 -0.00402 0.04528 -0.08188 33 15 H 1S 0.16775 -0.18434 -0.11201 -0.00163 0.01454 34 16 H 1S -0.07311 0.08337 0.03463 -0.01506 0.15981 21 22 23 24 25 V V V V V Eigenvalues -- 0.17053 0.17148 0.18696 0.20182 0.21161 1 1 C 1S -0.09822 -0.15220 0.24525 -0.02913 -0.03627 2 1PX -0.05641 -0.06110 -0.24294 -0.00049 0.10908 3 1PY -0.18633 -0.31374 0.23909 -0.16186 -0.06165 4 1PZ -0.13514 -0.10161 0.15171 0.33720 0.16168 5 2 H 1S 0.04913 -0.06293 -0.02729 -0.31446 -0.15283 6 3 H 1S -0.09945 -0.00926 0.09229 0.34295 0.14550 7 4 C 1S -0.09814 0.15222 -0.24523 -0.02924 0.03626 8 1PX 0.05683 -0.06137 -0.24271 0.00050 0.10911 9 1PY -0.18624 0.31363 -0.23916 -0.16210 0.06198 10 1PZ -0.13522 0.10180 -0.15206 0.33687 -0.16199 11 5 H 1S -0.09944 0.00932 -0.09249 0.34277 -0.14582 12 6 H 1S 0.04915 0.06285 0.02744 -0.31428 0.15320 13 7 C 1S 0.24773 0.01600 -0.17360 0.05477 -0.03047 14 1PX -0.31419 0.02055 0.25500 -0.20018 -0.20701 15 1PY 0.08654 -0.48036 0.00041 0.04196 -0.00596 16 1PZ -0.27823 0.00231 0.22545 0.12380 0.31975 17 8 H 1S 0.12122 -0.01620 -0.11436 -0.18856 -0.31384 18 9 H 1S 0.03521 -0.02093 -0.04016 0.19870 0.32314 19 10 C 1S -0.17017 0.15861 0.07401 -0.05217 0.11729 20 1PX -0.12884 0.20217 0.29192 -0.03368 -0.18290 21 1PY 0.31400 -0.19906 -0.14497 0.05133 -0.10008 22 1PZ -0.09557 0.13980 -0.00372 -0.03649 -0.03564 23 11 H 1S -0.08696 -0.05461 -0.13784 0.00769 0.06900 24 12 C 1S -0.17021 -0.15860 -0.07396 -0.05220 -0.11733 25 1PX 0.12867 0.20197 0.29176 0.03367 -0.18296 26 1PY 0.31420 0.19921 0.14515 0.05142 0.09984 27 1PZ -0.09557 -0.13982 0.00372 -0.03643 0.03569 28 13 H 1S -0.08691 0.05464 0.13786 0.00772 -0.06889 29 14 C 1S 0.24778 -0.01602 0.17355 0.05483 0.03040 30 1PX 0.31417 0.02011 0.25487 0.20014 -0.20705 31 1PY 0.08690 0.48037 -0.00023 0.04205 0.00580 32 1PZ -0.27833 -0.00220 -0.22551 0.12345 -0.31963 33 15 H 1S 0.12122 0.01616 0.11443 -0.18827 0.31382 34 16 H 1S 0.03530 0.02094 0.04011 0.19851 -0.32304 26 27 28 29 30 V V V V V Eigenvalues -- 0.21383 0.22908 0.23240 0.23274 0.23833 1 1 C 1S -0.08496 0.01249 -0.12925 -0.06927 0.09928 2 1PX -0.02660 0.01263 -0.06035 -0.00929 0.04595 3 1PY 0.12478 0.17348 0.07083 0.15244 -0.06960 4 1PZ -0.18000 -0.21396 0.14377 -0.31208 -0.00790 5 2 H 1S 0.26099 0.21135 0.05968 0.31494 -0.10117 6 3 H 1S -0.08796 -0.18176 0.21572 -0.19345 -0.07929 7 4 C 1S -0.08496 -0.01242 -0.12988 0.06803 0.09913 8 1PX 0.02646 0.01264 0.06039 -0.00871 -0.04588 9 1PY 0.12494 -0.17359 0.07224 -0.15184 -0.06950 10 1PZ -0.17993 0.21386 0.14060 0.31346 -0.00804 11 5 H 1S -0.08798 0.18169 0.21366 0.19558 -0.07925 12 6 H 1S 0.26100 -0.21140 0.06282 -0.31436 -0.10095 13 7 C 1S -0.05934 -0.23090 -0.21034 0.09250 0.27066 14 1PX -0.24823 -0.01787 -0.00720 -0.01986 0.14887 15 1PY 0.01092 -0.05741 0.02112 -0.02082 0.12631 16 1PZ 0.23824 0.02008 -0.26893 0.20056 0.03083 17 8 H 1S -0.21056 0.13305 0.35726 -0.24079 -0.18343 18 9 H 1S 0.34533 0.18188 0.05343 0.00998 -0.27929 19 10 C 1S -0.13051 0.39309 -0.16015 -0.20988 -0.24358 20 1PX -0.08647 -0.20465 -0.12655 0.08527 -0.22241 21 1PY -0.09331 0.00926 -0.14919 -0.15663 -0.10066 22 1PZ 0.01978 -0.00650 0.08249 0.03402 0.03355 23 11 H 1S 0.22087 -0.20357 0.29430 0.22881 0.35008 24 12 C 1S -0.13040 -0.39309 -0.16247 0.20808 -0.24362 25 1PX 0.08666 -0.20465 0.12568 0.08655 0.22251 26 1PY -0.09332 -0.00939 -0.15060 0.15509 -0.10056 27 1PZ 0.01975 0.00650 0.08279 -0.03316 0.03355 28 13 H 1S 0.22090 0.20353 0.29664 -0.22557 0.35018 29 14 C 1S -0.05938 0.23097 -0.20923 -0.09462 0.27067 30 1PX 0.24838 -0.01784 0.00736 -0.01980 -0.14899 31 1PY 0.01110 0.05744 0.02099 0.02116 0.12612 32 1PZ 0.23848 -0.01990 -0.26686 -0.20323 0.03092 33 15 H 1S -0.21082 -0.13325 0.35469 0.24436 -0.18349 34 16 H 1S 0.34557 -0.18179 0.05347 -0.00941 -0.27930 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S 0.10534 0.34454 -0.38799 -0.08175 2 1PX 0.07552 0.21057 -0.03849 0.04313 3 1PY -0.08590 -0.10834 0.14607 0.10586 4 1PZ -0.10470 -0.04367 0.09325 0.09957 5 2 H 1S -0.08591 -0.30005 0.29643 0.04660 6 3 H 1S -0.18630 -0.30676 0.35065 0.12042 7 4 C 1S -0.10509 0.34446 0.38818 0.08182 8 1PX 0.07526 -0.21052 -0.03846 0.04320 9 1PY 0.08587 -0.10843 -0.14612 -0.10583 10 1PZ 0.10472 -0.04389 -0.09336 -0.09961 11 5 H 1S 0.18606 -0.30682 -0.35083 -0.12048 12 6 H 1S 0.08572 -0.29992 -0.29658 -0.04667 13 7 C 1S -0.05633 -0.21843 0.07615 -0.33553 14 1PX -0.25480 -0.09325 -0.07600 -0.11379 15 1PY 0.03696 0.10026 -0.04183 -0.02322 16 1PZ 0.04036 -0.02434 -0.00439 -0.12156 17 8 H 1S 0.00152 0.15660 -0.05146 0.29513 18 9 H 1S 0.24347 0.19976 0.00379 0.24021 19 10 C 1S -0.15732 -0.03319 0.01340 -0.18140 20 1PX 0.37817 -0.02163 0.12899 0.11805 21 1PY 0.23068 -0.04799 0.17779 -0.23108 22 1PZ -0.10216 0.00964 -0.05943 0.11380 23 11 H 1S -0.24733 0.06097 -0.19731 0.23397 24 12 C 1S 0.15730 -0.03334 -0.01344 0.18141 25 1PX 0.37839 0.02126 0.12919 0.11783 26 1PY -0.23042 -0.04775 -0.17771 0.23120 27 1PZ 0.10213 0.00954 0.05942 -0.11383 28 13 H 1S 0.24739 0.06070 0.19738 -0.23398 29 14 C 1S 0.05602 -0.21849 -0.07617 0.33558 30 1PX -0.25466 0.09343 -0.07605 -0.11380 31 1PY -0.03711 0.10033 0.04182 0.02311 32 1PZ -0.04040 -0.02425 0.00443 0.12163 33 15 H 1S -0.00125 0.15656 0.05146 -0.29520 34 16 H 1S -0.24322 0.20003 -0.00378 -0.24025 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08719 2 1PX 0.02006 0.99640 3 1PY -0.03533 -0.02851 1.03161 4 1PZ -0.01238 -0.01256 -0.03482 1.12820 5 2 H 1S 0.50941 0.26732 -0.62730 0.50105 0.87780 6 3 H 1S 0.50541 0.25550 -0.12651 -0.79918 0.01494 7 4 C 1S 0.20388 -0.44197 0.03402 0.01644 -0.00769 8 1PX 0.44194 -0.74197 0.02756 0.01581 -0.00789 9 1PY 0.03435 -0.02817 0.09331 0.01109 -0.00522 10 1PZ 0.01659 -0.01609 0.01108 0.06651 -0.00928 11 5 H 1S -0.00657 0.00445 -0.00798 0.00298 0.03843 12 6 H 1S -0.00770 0.00789 -0.00522 -0.00928 -0.02390 13 7 C 1S 0.19918 0.15623 0.38545 0.14125 -0.00896 14 1PX -0.20399 -0.05057 -0.31280 -0.11253 0.00884 15 1PY -0.36139 -0.26607 -0.51682 -0.23037 0.00104 16 1PZ -0.14438 -0.10255 -0.23129 -0.01702 0.00196 17 8 H 1S 0.00243 -0.00125 0.00141 -0.00914 -0.01782 18 9 H 1S -0.01077 0.00514 -0.01094 -0.00138 0.00849 19 10 C 1S 0.00014 0.00204 -0.00616 0.00737 0.03573 20 1PX 0.00307 0.00738 -0.01056 0.00777 0.02684 21 1PY 0.00373 0.00883 0.00684 -0.00026 -0.04313 22 1PZ 0.00259 -0.00271 -0.02782 -0.00140 0.01994 23 11 H 1S 0.02591 0.01893 0.04539 0.01614 -0.00913 24 12 C 1S -0.02028 0.01353 -0.01404 -0.00570 0.00627 25 1PX -0.00323 -0.01648 -0.01084 -0.00519 0.00188 26 1PY 0.02851 -0.00883 0.02867 0.01156 -0.00820 27 1PZ 0.02946 0.03435 0.06098 0.02084 -0.01382 28 13 H 1S 0.00834 -0.00372 0.00451 0.00274 0.00729 29 14 C 1S -0.00054 0.00423 -0.00697 -0.00335 0.01893 30 1PX -0.01077 0.02268 0.00527 0.00220 0.01656 31 1PY -0.00220 -0.02053 0.00906 0.00410 -0.03112 32 1PZ -0.00862 -0.00405 -0.00309 -0.00143 -0.01248 33 15 H 1S -0.00613 -0.00551 -0.01069 -0.00307 0.00427 34 16 H 1S 0.03545 -0.05782 0.00789 0.00441 -0.00552 6 7 8 9 10 6 3 H 1S 0.87183 7 4 C 1S -0.00658 1.08719 8 1PX -0.00445 -0.02003 0.99634 9 1PY -0.00799 -0.03535 0.02848 1.03168 10 1PZ 0.00297 -0.01240 0.01256 -0.03484 1.12818 11 5 H 1S -0.02358 0.50541 -0.25515 -0.12634 -0.79932 12 6 H 1S 0.03839 0.50942 -0.26701 -0.62772 0.50068 13 7 C 1S 0.00069 -0.00054 -0.00423 -0.00698 -0.00334 14 1PX -0.00157 0.01077 0.02267 -0.00526 -0.00220 15 1PY 0.00513 -0.00219 0.02055 0.00908 0.00409 16 1PZ 0.00738 -0.00861 0.00405 -0.00309 -0.00144 17 8 H 1S 0.05903 -0.00611 0.00555 -0.01069 -0.00308 18 9 H 1S -0.01530 0.03544 0.05780 0.00793 0.00443 19 10 C 1S 0.00027 -0.02028 -0.01353 -0.01405 -0.00571 20 1PX -0.00008 0.00320 -0.01651 0.01081 0.00518 21 1PY 0.00383 0.02852 0.00880 0.02868 0.01158 22 1PZ 0.01053 0.02947 -0.03442 0.06095 0.02085 23 11 H 1S 0.00305 0.00835 0.00372 0.00451 0.00275 24 12 C 1S 0.00354 0.00013 -0.00203 -0.00616 0.00737 25 1PX -0.00110 -0.00307 0.00738 0.01056 -0.00777 26 1PY -0.00624 0.00373 -0.00883 0.00683 -0.00026 27 1PZ -0.00642 0.00259 0.00273 -0.02782 -0.00139 28 13 H 1S 0.00265 0.02591 -0.01897 0.04536 0.01615 29 14 C 1S 0.01979 0.19918 -0.15656 0.38527 0.14137 30 1PX 0.01594 0.20428 -0.05106 0.31313 0.11282 31 1PY -0.03127 -0.36118 0.26645 -0.51621 -0.23044 32 1PZ -0.00801 -0.14447 0.10282 -0.23134 -0.01714 33 15 H 1S 0.00222 0.00244 0.00126 0.00141 -0.00914 34 16 H 1S -0.00589 -0.01077 -0.00513 -0.01094 -0.00139 11 12 13 14 15 11 5 H 1S 0.87182 12 6 H 1S 0.01494 0.87780 13 7 C 1S 0.01976 0.01895 1.08169 14 1PX -0.01589 -0.01656 0.04107 1.07141 15 1PY -0.03125 -0.03117 -0.00487 0.00390 0.98622 16 1PZ -0.00800 -0.01248 0.02501 -0.04290 -0.00281 17 8 H 1S 0.00222 0.00427 0.50142 -0.02117 0.00087 18 9 H 1S -0.00588 -0.00553 0.51151 0.79748 0.02568 19 10 C 1S 0.00354 0.00628 0.22992 -0.24875 0.37770 20 1PX 0.00110 -0.00187 0.20340 -0.11732 0.31566 21 1PY -0.00624 -0.00821 -0.35815 0.32231 -0.41230 22 1PZ -0.00641 -0.01383 0.13319 -0.12552 0.23310 23 11 H 1S 0.00265 0.00729 -0.01888 0.01357 -0.02380 24 12 C 1S 0.00026 0.03573 -0.00181 0.01015 -0.00054 25 1PX 0.00010 -0.02681 -0.00741 0.01832 -0.02201 26 1PY 0.00385 -0.04316 0.00461 0.01266 0.00502 27 1PZ 0.01051 0.01995 -0.01142 0.00677 -0.01795 28 13 H 1S 0.00306 -0.00913 0.04484 -0.04399 0.06668 29 14 C 1S 0.00069 -0.00896 -0.02937 0.02117 0.00266 30 1PX 0.00157 -0.00884 -0.02117 0.01070 0.00011 31 1PY 0.00514 0.00103 0.00264 -0.00006 -0.05052 32 1PZ 0.00737 0.00197 0.01226 -0.01696 -0.00204 33 15 H 1S 0.05905 -0.01780 0.00348 -0.00802 0.00100 34 16 H 1S -0.01529 0.00847 0.01014 -0.00499 -0.00097 16 17 18 19 20 16 1PZ 1.11547 17 8 H 1S 0.84196 0.85915 18 9 H 1S -0.27159 0.01888 0.87131 19 10 C 1S -0.16561 0.00336 -0.00724 1.11047 20 1PX -0.13487 -0.00174 0.00195 0.04350 1.00385 21 1PY 0.24933 0.01643 0.00106 0.04579 0.03270 22 1PZ 0.05279 0.03730 -0.01395 -0.01436 -0.01149 23 11 H 1S 0.01790 0.02894 -0.01609 0.57468 0.43696 24 12 C 1S -0.00515 0.00114 0.03708 0.32315 -0.50973 25 1PX 0.00481 0.00494 0.04660 0.50974 -0.60684 26 1PY -0.02456 -0.03779 0.01254 -0.00790 -0.00381 27 1PZ -0.05536 -0.10153 0.03482 0.00509 0.00280 28 13 H 1S -0.02622 0.00243 -0.01149 -0.01880 0.02015 29 14 C 1S 0.01226 0.00348 0.01014 -0.00181 0.00741 30 1PX 0.01696 0.00802 0.00499 -0.01015 0.01830 31 1PY -0.00201 0.00101 -0.00097 -0.00054 0.02202 32 1PZ -0.01505 0.00665 -0.00292 -0.00515 -0.00480 33 15 H 1S 0.00666 0.02292 -0.00153 0.00113 -0.00492 34 16 H 1S -0.00292 -0.00153 0.00441 0.03708 -0.04661 21 22 23 24 25 21 1PY 1.02300 22 1PZ -0.00460 1.01883 23 11 H 1S 0.61888 -0.24780 0.86557 24 12 C 1S -0.00834 0.00516 -0.01880 1.11047 25 1PX 0.00311 -0.00287 -0.02015 -0.04355 1.00391 26 1PY 0.24337 0.28810 0.00330 0.04576 -0.03272 27 1PZ 0.28811 0.86012 -0.00429 -0.01435 0.01149 28 13 H 1S 0.00331 -0.00429 -0.01336 0.57468 -0.43753 29 14 C 1S 0.00462 -0.01142 0.04484 0.22991 -0.20307 30 1PX -0.01265 -0.00677 0.04393 0.24839 -0.11671 31 1PY 0.00502 -0.01795 0.06672 0.37794 -0.31539 32 1PZ -0.02456 -0.05535 -0.02622 -0.16561 0.13465 33 15 H 1S -0.03779 -0.10152 0.00243 0.00336 0.00173 34 16 H 1S 0.01250 0.03481 -0.01149 -0.00724 -0.00196 26 27 28 29 30 26 1PY 1.02294 27 1PZ -0.00458 1.01884 28 13 H 1S 0.61850 -0.24774 0.86557 29 14 C 1S -0.35833 0.13321 -0.01888 1.08169 30 1PX -0.32200 0.12532 -0.01355 -0.04106 1.07143 31 1PY -0.41290 0.23325 -0.02382 -0.00491 -0.00383 32 1PZ 0.24945 0.05278 0.01790 0.02502 0.04292 33 15 H 1S 0.01643 0.03729 0.02895 0.50143 0.02135 34 16 H 1S 0.00106 -0.01395 -0.01609 0.51152 -0.79756 31 32 33 34 31 1PY 0.98621 32 1PZ -0.00279 1.11545 33 15 H 1S 0.00076 0.84195 0.85915 34 16 H 1S 0.02501 -0.27142 0.01888 0.87131 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08719 2 1PX 0.00000 0.99640 3 1PY 0.00000 0.00000 1.03161 4 1PZ 0.00000 0.00000 0.00000 1.12820 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.87780 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.87183 7 4 C 1S 0.00000 1.08719 8 1PX 0.00000 0.00000 0.99634 9 1PY 0.00000 0.00000 0.00000 1.03168 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.12818 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 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 0.87182 12 6 H 1S 0.00000 0.87780 13 7 C 1S 0.00000 0.00000 1.08169 14 1PX 0.00000 0.00000 0.00000 1.07141 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98622 16 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 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 1PZ 1.11547 17 8 H 1S 0.00000 0.85915 18 9 H 1S 0.00000 0.00000 0.87131 19 10 C 1S 0.00000 0.00000 0.00000 1.11047 20 1PX 0.00000 0.00000 0.00000 0.00000 1.00385 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 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 1PY 1.02300 22 1PZ 0.00000 1.01883 23 11 H 1S 0.00000 0.00000 0.86557 24 12 C 1S 0.00000 0.00000 0.00000 1.11047 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00391 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 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 1PY 1.02294 27 1PZ 0.00000 1.01884 28 13 H 1S 0.00000 0.00000 0.86557 29 14 C 1S 0.00000 0.00000 0.00000 1.08169 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07143 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 0.98621 32 1PZ 0.00000 1.11545 33 15 H 1S 0.00000 0.00000 0.85915 34 16 H 1S 0.00000 0.00000 0.00000 0.87131 Gross orbital populations: 1 1 1 C 1S 1.08719 2 1PX 0.99640 3 1PY 1.03161 4 1PZ 1.12820 5 2 H 1S 0.87780 6 3 H 1S 0.87183 7 4 C 1S 1.08719 8 1PX 0.99634 9 1PY 1.03168 10 1PZ 1.12818 11 5 H 1S 0.87182 12 6 H 1S 0.87780 13 7 C 1S 1.08169 14 1PX 1.07141 15 1PY 0.98622 16 1PZ 1.11547 17 8 H 1S 0.85915 18 9 H 1S 0.87131 19 10 C 1S 1.11047 20 1PX 1.00385 21 1PY 1.02300 22 1PZ 1.01883 23 11 H 1S 0.86557 24 12 C 1S 1.11047 25 1PX 1.00391 26 1PY 1.02294 27 1PZ 1.01884 28 13 H 1S 0.86557 29 14 C 1S 1.08169 30 1PX 1.07143 31 1PY 0.98621 32 1PZ 1.11545 33 15 H 1S 0.85915 34 16 H 1S 0.87131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243393 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877796 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871828 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243391 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871822 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877797 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254795 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859154 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871309 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156155 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865573 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156161 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.865572 0.000000 0.000000 0.000000 14 C 0.000000 4.254794 0.000000 0.000000 15 H 0.000000 0.000000 0.859151 0.000000 16 H 0.000000 0.000000 0.000000 0.871310 Mulliken charges: 1 1 C -0.243393 2 H 0.122204 3 H 0.128172 4 C -0.243391 5 H 0.128178 6 H 0.122203 7 C -0.254795 8 H 0.140846 9 H 0.128691 10 C -0.156155 11 H 0.134427 12 C -0.156161 13 H 0.134428 14 C -0.254794 15 H 0.140849 16 H 0.128690 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006983 4 C 0.006991 7 C 0.014742 10 C -0.021728 12 C -0.021733 14 C 0.014745 APT charges: 1 1 C -0.218683 2 H 0.111869 3 H 0.116735 4 C -0.218682 5 H 0.116736 6 H 0.111874 7 C -0.271756 8 H 0.129667 9 H 0.129019 10 C -0.143328 11 H 0.146463 12 C -0.143345 13 H 0.146465 14 C -0.271747 15 H 0.129669 16 H 0.129018 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009921 4 C 0.009927 7 C -0.013070 10 C 0.003135 12 C 0.003120 14 C -0.013059 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656737378D+02 E-N=-2.509985813728D+02 KE=-2.116451014356D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074398 -1.101740 2 O -0.947616 -0.976041 3 O -0.945308 -0.963977 4 O -0.796647 -0.808149 5 O -0.758706 -0.774672 6 O -0.624898 -0.660292 7 O -0.616116 -0.612697 8 O -0.592618 -0.598276 9 O -0.513315 -0.470839 10 O -0.499024 -0.526552 11 O -0.495648 -0.489370 12 O -0.471690 -0.475182 13 O -0.469722 -0.482289 14 O -0.420035 -0.428991 15 O -0.416567 -0.418345 16 O -0.395617 -0.424624 17 O -0.347982 -0.370220 18 V 0.054553 -0.251925 19 V 0.147603 -0.186538 20 V 0.156825 -0.183983 21 V 0.170526 -0.193606 22 V 0.171476 -0.167400 23 V 0.186963 -0.185632 24 V 0.201820 -0.242794 25 V 0.211610 -0.222570 26 V 0.213827 -0.234879 27 V 0.229082 -0.222715 28 V 0.232403 -0.227688 29 V 0.232736 -0.215901 30 V 0.238326 -0.227061 31 V 0.240660 -0.175085 32 V 0.240770 -0.235250 33 V 0.242219 -0.233325 34 V 0.247343 -0.211120 Total kinetic energy from orbitals=-2.116451014356D+01 Exact polarizability: 57.668 0.008 38.400 0.000 -2.597 29.442 Approx polarizability: 41.070 0.007 25.545 0.000 -2.189 20.649 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 --- -43.2551 -2.4207 -0.8125 -0.0043 0.2584 0.6806 Low frequencies --- 3.2301 170.1318 366.9303 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6170333 2.1082861 5.5104629 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 -- -43.2543 170.1318 366.9303 Red. masses -- 1.6150 1.7783 1.9820 Frc consts -- 0.0018 0.0303 0.1572 IR Inten -- 0.2870 0.0049 1.1683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.14 0.00 -0.03 0.06 0.05 -0.02 0.00 2 1 -0.17 0.08 0.41 -0.02 0.04 0.17 0.05 -0.03 -0.01 3 1 0.16 -0.33 0.25 -0.02 -0.19 0.08 0.07 0.00 0.00 4 6 0.00 0.05 -0.14 0.00 -0.03 0.06 0.05 0.02 0.00 5 1 0.16 0.33 -0.25 0.02 -0.19 0.08 0.07 0.00 0.00 6 1 -0.17 -0.08 -0.41 0.02 0.04 0.17 0.05 0.03 0.01 7 6 0.02 0.02 -0.06 0.08 0.00 -0.13 -0.04 -0.01 0.03 8 1 0.15 0.11 -0.06 0.38 0.01 -0.13 -0.33 0.09 0.04 9 1 -0.01 0.00 -0.18 0.00 0.00 -0.41 0.04 -0.01 0.31 10 6 -0.02 0.00 -0.04 0.00 0.03 0.08 0.00 -0.07 -0.19 11 1 -0.04 0.00 -0.08 -0.03 0.11 0.23 0.01 -0.18 -0.45 12 6 -0.02 0.00 0.04 0.00 0.03 0.08 0.00 0.07 0.19 13 1 -0.04 0.00 0.08 0.03 0.11 0.23 0.01 0.18 0.45 14 6 0.02 -0.02 0.06 -0.08 0.00 -0.13 -0.04 0.01 -0.03 15 1 0.15 -0.11 0.06 -0.38 0.01 -0.13 -0.33 -0.09 -0.04 16 1 -0.01 0.00 0.18 0.00 0.00 -0.41 0.04 0.01 -0.31 4 5 6 A A A Frequencies -- 451.6906 507.7570 680.6428 Red. masses -- 2.9857 4.6303 1.8407 Frc consts -- 0.3589 0.7033 0.5024 IR Inten -- 8.4140 0.1217 4.1944 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 0.00 0.20 -0.19 -0.06 -0.02 0.05 0.06 2 1 -0.02 0.01 -0.17 0.12 -0.22 -0.06 0.00 -0.07 -0.14 3 1 -0.07 0.28 -0.07 0.18 -0.27 -0.05 -0.03 0.30 -0.01 4 6 -0.02 0.14 0.00 0.20 0.19 0.06 -0.02 -0.05 -0.06 5 1 0.07 0.28 -0.07 0.18 0.27 0.05 -0.03 -0.30 0.01 6 1 0.02 0.01 -0.17 0.12 0.22 0.06 0.00 0.07 0.14 7 6 0.20 0.01 0.06 -0.03 -0.15 -0.03 0.06 -0.01 0.09 8 1 0.38 0.02 0.05 -0.01 -0.27 -0.03 0.43 0.07 0.06 9 1 0.15 0.02 -0.10 -0.05 0.11 -0.05 -0.02 0.00 -0.25 10 6 0.00 -0.16 -0.01 -0.18 -0.14 0.10 -0.07 -0.12 -0.01 11 1 -0.09 -0.18 -0.26 -0.06 -0.16 0.20 -0.01 -0.22 -0.20 12 6 0.00 -0.16 -0.01 -0.18 0.14 -0.10 -0.07 0.12 0.01 13 1 0.09 -0.18 -0.26 -0.06 0.16 -0.20 -0.01 0.22 0.20 14 6 -0.20 0.01 0.06 -0.03 0.15 0.03 0.06 0.01 -0.09 15 1 -0.38 0.01 0.05 -0.01 0.27 0.03 0.43 -0.07 -0.06 16 1 -0.15 0.02 -0.10 -0.05 -0.11 0.05 -0.02 0.00 0.25 7 8 9 A A A Frequencies -- 746.6216 776.8241 910.6713 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3559 43.5990 1.2585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.06 0.01 0.02 0.04 0.08 -0.10 0.03 2 1 0.23 -0.19 -0.33 0.07 -0.04 -0.10 0.27 -0.09 -0.13 3 1 -0.22 0.34 -0.11 -0.10 0.13 -0.04 -0.15 0.00 -0.07 4 6 0.02 -0.04 0.06 -0.01 0.02 0.04 -0.08 -0.10 0.03 5 1 0.22 0.34 -0.11 0.10 0.13 -0.04 0.15 0.00 -0.07 6 1 -0.23 -0.19 -0.33 -0.07 -0.04 -0.10 -0.27 -0.09 -0.13 7 6 -0.05 -0.01 0.01 0.04 -0.01 -0.02 0.12 0.04 -0.06 8 1 0.19 0.07 0.00 -0.16 0.12 -0.01 -0.26 -0.05 -0.03 9 1 -0.11 -0.05 -0.24 0.09 -0.04 0.18 0.20 0.15 0.33 10 6 0.00 0.04 -0.01 0.00 -0.04 -0.06 0.01 0.06 0.05 11 1 0.04 -0.02 -0.06 -0.02 0.22 0.56 -0.08 -0.01 -0.29 12 6 0.00 0.04 -0.01 0.00 -0.04 -0.06 -0.01 0.06 0.05 13 1 -0.04 -0.02 -0.06 0.02 0.22 0.56 0.08 -0.01 -0.29 14 6 0.05 -0.01 0.01 -0.04 -0.01 -0.02 -0.12 0.04 -0.06 15 1 -0.19 0.07 0.00 0.16 0.12 -0.01 0.26 -0.05 -0.03 16 1 0.11 -0.05 -0.24 -0.09 -0.04 0.18 -0.20 0.15 0.33 10 11 12 A A A Frequencies -- 913.0246 939.2884 987.4063 Red. masses -- 2.0300 1.4094 2.3337 Frc consts -- 0.9970 0.7326 1.3406 IR Inten -- 0.4967 0.1220 8.2434 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.07 0.01 -0.01 -0.04 -0.12 0.12 0.07 2 1 0.10 -0.28 -0.26 0.01 0.05 0.06 0.01 0.11 0.00 3 1 0.06 0.24 -0.02 0.03 -0.13 0.01 -0.37 0.03 -0.04 4 6 0.05 0.10 -0.07 0.01 0.01 0.04 0.12 0.12 0.07 5 1 0.06 -0.24 0.02 0.03 0.13 -0.01 0.37 0.03 -0.04 6 1 0.10 0.28 0.26 0.01 -0.05 -0.06 -0.01 0.11 0.00 7 6 -0.12 -0.01 0.03 -0.04 0.01 0.02 -0.03 -0.07 -0.12 8 1 0.18 0.19 0.00 0.08 -0.18 0.01 -0.31 -0.11 -0.08 9 1 -0.19 -0.10 -0.31 -0.07 0.06 -0.10 0.04 -0.29 0.15 10 6 0.06 0.09 -0.06 0.03 0.07 0.09 0.01 -0.02 0.07 11 1 0.04 0.12 0.04 0.02 -0.20 -0.60 0.01 -0.14 -0.21 12 6 0.06 -0.09 0.06 0.03 -0.07 -0.09 -0.01 -0.02 0.07 13 1 0.04 -0.12 -0.04 0.02 0.20 0.60 -0.01 -0.14 -0.21 14 6 -0.12 0.01 -0.03 -0.04 -0.01 -0.02 0.03 -0.07 -0.12 15 1 0.18 -0.19 0.00 0.08 0.18 -0.01 0.31 -0.11 -0.08 16 1 -0.19 0.10 0.31 -0.07 -0.06 0.10 -0.04 -0.29 0.15 13 14 15 A A A Frequencies -- 989.4736 1048.8267 1075.1926 Red. masses -- 1.9427 1.9614 2.1215 Frc consts -- 1.1206 1.2712 1.4450 IR Inten -- 17.0371 2.9783 1.2714 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 -0.04 0.04 0.02 0.01 -0.01 -0.04 -0.12 2 1 0.21 0.32 0.19 0.31 0.18 0.05 -0.23 0.02 0.10 3 1 0.14 -0.08 0.04 -0.10 0.00 -0.03 0.04 -0.30 -0.01 4 6 0.03 -0.11 0.04 -0.04 0.02 0.01 -0.01 0.04 0.12 5 1 0.14 0.08 -0.04 0.10 0.00 -0.03 0.04 0.30 0.01 6 1 0.21 -0.32 -0.19 -0.31 0.18 0.05 -0.23 -0.02 -0.10 7 6 -0.13 -0.02 -0.01 -0.10 0.08 -0.04 0.01 0.03 0.14 8 1 0.10 -0.03 -0.01 -0.08 -0.09 -0.02 0.27 -0.23 0.09 9 1 -0.15 -0.02 -0.22 -0.12 0.48 -0.11 -0.07 0.22 -0.15 10 6 0.05 -0.08 -0.02 -0.04 -0.14 0.04 0.01 0.02 -0.11 11 1 0.30 -0.16 0.21 -0.21 -0.01 0.03 -0.13 0.21 0.14 12 6 0.05 0.08 0.02 0.04 -0.14 0.04 0.01 -0.02 0.11 13 1 0.30 0.16 -0.21 0.21 -0.01 0.03 -0.13 -0.21 -0.14 14 6 -0.13 0.02 0.01 0.10 0.08 -0.04 0.01 -0.03 -0.14 15 1 0.10 0.03 0.01 0.08 -0.09 -0.02 0.27 0.23 -0.09 16 1 -0.15 0.02 0.22 0.12 0.48 -0.11 -0.07 -0.22 0.15 16 17 18 A A A Frequencies -- 1117.7040 1143.1411 1157.8392 Red. masses -- 1.2246 1.1532 1.1816 Frc consts -- 0.9013 0.8879 0.9333 IR Inten -- 2.8575 1.3962 0.2469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 0.01 0.00 -0.06 0.01 0.06 -0.04 2 1 0.00 0.00 0.00 0.08 0.10 0.07 -0.38 -0.11 -0.01 3 1 0.17 0.09 0.01 -0.04 -0.18 -0.03 0.49 0.20 0.10 4 6 0.02 -0.03 -0.03 0.01 0.00 0.06 0.01 -0.06 0.04 5 1 -0.17 0.09 0.01 -0.04 0.18 0.03 0.49 -0.20 -0.10 6 1 0.00 0.00 0.00 0.08 -0.10 -0.07 -0.38 0.11 0.01 7 6 -0.02 0.05 -0.02 0.01 -0.02 0.04 0.00 -0.04 -0.03 8 1 -0.06 0.52 -0.01 0.07 0.41 0.03 -0.01 -0.06 -0.02 9 1 0.00 -0.31 0.01 0.02 -0.50 0.01 0.01 -0.18 0.01 10 6 0.00 -0.04 0.05 -0.02 0.01 0.02 -0.01 0.02 0.00 11 1 -0.25 0.07 -0.10 -0.12 0.05 -0.04 -0.08 0.05 -0.03 12 6 0.00 -0.04 0.05 -0.02 -0.01 -0.02 -0.01 -0.02 0.00 13 1 0.25 0.07 -0.10 -0.12 -0.05 0.04 -0.08 -0.05 0.03 14 6 0.02 0.05 -0.02 0.01 0.02 -0.04 0.00 0.04 0.03 15 1 0.05 0.52 -0.01 0.07 -0.41 -0.03 -0.01 0.06 0.02 16 1 0.00 -0.31 0.01 0.01 0.50 -0.01 0.01 0.18 -0.01 19 20 21 A A A Frequencies -- 1164.2745 1173.3467 1177.0887 Red. masses -- 1.2025 1.3316 1.3040 Frc consts -- 0.9604 1.0801 1.0645 IR Inten -- 3.2484 2.3946 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.05 0.10 0.03 -0.01 -0.01 -0.04 -0.06 2 1 0.42 0.29 0.11 0.16 0.11 0.05 -0.29 -0.12 -0.02 3 1 -0.26 -0.24 -0.08 0.01 -0.02 -0.02 0.06 -0.01 -0.02 4 6 0.03 -0.02 -0.05 -0.10 0.03 -0.01 -0.01 0.04 0.06 5 1 0.26 -0.24 -0.08 0.00 -0.02 -0.02 0.06 0.01 0.02 6 1 -0.42 0.29 0.11 -0.16 0.11 0.05 -0.29 0.12 0.02 7 6 0.02 0.02 0.06 -0.02 -0.04 -0.02 -0.01 0.08 -0.01 8 1 0.10 -0.05 0.05 0.04 0.33 -0.02 -0.03 0.45 -0.01 9 1 0.00 -0.27 -0.02 0.01 -0.03 0.04 -0.01 0.24 0.00 10 6 0.01 0.01 -0.02 0.00 0.00 0.02 0.01 -0.03 0.04 11 1 -0.03 0.06 0.04 0.47 -0.32 0.06 0.28 -0.21 0.05 12 6 -0.01 0.01 -0.02 0.00 0.00 0.02 0.01 0.03 -0.04 13 1 0.03 0.06 0.04 -0.47 -0.32 0.06 0.29 0.21 -0.05 14 6 -0.02 0.02 0.06 0.02 -0.04 -0.02 -0.01 -0.08 0.01 15 1 -0.10 -0.05 0.05 -0.04 0.33 -0.02 -0.03 -0.45 0.01 16 1 0.00 -0.27 -0.02 -0.01 -0.03 0.04 -0.01 -0.24 0.00 22 23 24 A A A Frequencies -- 1240.6959 1258.4825 1272.6709 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0795 0.0714 35.4177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.19 0.08 0.03 -0.01 0.04 0.01 2 1 0.22 0.15 0.11 0.02 0.03 0.05 0.07 -0.12 -0.23 3 1 0.39 0.34 0.08 -0.01 0.01 -0.02 0.06 -0.25 0.08 4 6 0.00 -0.01 0.02 -0.19 0.08 0.03 -0.01 -0.04 -0.01 5 1 -0.40 0.34 0.08 0.01 0.01 -0.02 0.06 0.25 -0.08 6 1 -0.22 0.15 0.11 -0.02 0.03 0.05 0.07 0.12 0.23 7 6 0.00 0.02 -0.03 -0.06 -0.11 -0.01 -0.04 -0.03 -0.03 8 1 0.00 -0.30 -0.02 0.18 -0.11 0.00 0.41 0.07 -0.02 9 1 0.03 -0.20 0.03 -0.01 -0.25 0.07 0.10 0.11 0.40 10 6 0.01 0.00 -0.01 0.01 0.04 -0.01 0.00 0.02 -0.01 11 1 0.08 -0.04 0.03 -0.45 0.31 -0.14 0.02 0.00 0.00 12 6 -0.01 0.00 -0.01 -0.01 0.04 -0.01 0.00 -0.02 0.01 13 1 -0.08 -0.04 0.03 0.45 0.31 -0.14 0.02 0.00 0.00 14 6 0.00 0.02 -0.03 0.06 -0.11 -0.01 -0.04 0.03 0.03 15 1 0.00 -0.30 -0.02 -0.18 -0.11 0.00 0.41 -0.07 0.02 16 1 -0.03 -0.20 0.03 0.01 -0.25 0.07 0.10 -0.11 -0.40 25 26 27 A A A Frequencies -- 1277.9467 1281.1607 1287.8745 Red. masses -- 1.1161 1.1260 1.0874 Frc consts -- 1.0740 1.0889 1.0626 IR Inten -- 0.4139 15.9095 22.2602 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.01 -0.04 -0.02 0.00 0.02 -0.05 -0.02 2 1 -0.14 0.16 0.35 -0.02 0.00 0.01 -0.26 0.15 0.39 3 1 -0.17 0.35 -0.15 -0.02 0.01 -0.01 -0.29 0.36 -0.19 4 6 0.03 0.05 0.01 0.04 -0.02 -0.01 -0.02 -0.05 -0.02 5 1 -0.17 -0.35 0.15 0.03 0.01 -0.01 0.29 0.36 -0.19 6 1 -0.14 -0.16 -0.35 0.02 0.00 0.01 0.26 0.15 0.39 7 6 -0.03 -0.01 -0.02 -0.04 0.01 -0.03 0.00 0.01 0.01 8 1 0.28 -0.02 -0.02 0.49 0.02 -0.03 -0.02 0.01 0.00 9 1 0.06 -0.01 0.26 0.12 0.09 0.48 -0.01 0.01 -0.02 10 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 -0.03 0.01 0.02 0.05 0.01 -0.03 0.00 0.01 0.01 15 1 0.28 0.03 0.02 -0.49 0.02 -0.03 0.02 0.01 0.00 16 1 0.06 0.01 -0.26 -0.12 0.09 0.48 0.01 0.01 -0.02 28 29 30 A A A Frequencies -- 1300.5482 1322.9227 1339.9967 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3788 5.1777 28.6370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 -0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 2 1 0.16 -0.02 -0.09 0.24 0.12 0.01 -0.26 -0.23 -0.13 3 1 0.22 0.03 0.07 0.28 0.12 0.07 -0.17 -0.15 -0.03 4 6 -0.04 0.08 0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 5 1 0.22 -0.03 -0.07 0.28 -0.12 -0.07 0.17 -0.15 -0.03 6 1 0.16 0.02 0.09 0.24 -0.12 -0.01 0.26 -0.23 -0.13 7 6 0.00 0.16 -0.01 -0.02 0.02 -0.01 -0.04 0.15 -0.02 8 1 0.12 -0.34 -0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 9 1 0.05 -0.41 0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 10 6 -0.02 -0.03 0.00 0.08 -0.10 0.04 0.00 -0.05 0.01 11 1 0.19 -0.13 0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 12 6 -0.02 0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 13 1 0.19 0.13 -0.07 -0.43 -0.24 0.10 -0.14 -0.12 0.07 14 6 0.00 -0.16 0.01 -0.02 -0.02 0.01 0.04 0.15 -0.02 15 1 0.12 0.34 0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 16 1 0.05 0.41 -0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 31 32 33 A A A Frequencies -- 1358.4529 1786.2608 2655.9740 Red. masses -- 1.8087 8.9570 1.0760 Frc consts -- 1.9665 16.8385 4.4722 IR Inten -- 3.8542 0.5646 1.1737 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 0.03 0.01 0.00 0.00 0.00 0.02 -0.05 2 1 -0.35 -0.23 -0.10 -0.02 -0.01 -0.01 0.15 -0.33 0.22 3 1 -0.32 -0.18 -0.07 -0.01 -0.01 0.00 -0.15 0.10 0.42 4 6 0.08 -0.06 -0.03 -0.01 0.00 0.00 0.00 -0.02 0.05 5 1 -0.32 0.17 0.07 0.01 -0.01 0.00 -0.15 -0.10 -0.42 6 1 -0.35 0.23 0.10 0.02 -0.01 -0.01 0.15 0.33 -0.22 7 6 -0.06 0.09 -0.02 -0.05 0.02 -0.01 -0.01 0.00 0.02 8 1 0.01 -0.11 0.00 0.00 0.07 0.03 -0.01 0.00 -0.28 9 1 -0.03 -0.18 -0.02 -0.01 0.21 -0.11 0.19 0.01 -0.04 10 6 0.06 -0.10 0.04 0.59 -0.06 0.02 0.00 0.00 0.00 11 1 -0.27 0.14 -0.05 0.12 0.24 -0.09 -0.01 -0.02 0.01 12 6 0.06 0.10 -0.04 -0.59 -0.06 0.03 0.00 0.00 0.00 13 1 -0.27 -0.14 0.05 -0.12 0.24 -0.09 -0.01 0.01 -0.01 14 6 -0.06 -0.09 0.02 0.05 0.02 -0.01 -0.01 0.00 -0.02 15 1 0.01 0.11 0.00 0.00 0.07 0.03 -0.01 0.00 0.28 16 1 -0.03 0.18 0.02 0.01 0.21 -0.11 0.19 -0.01 0.04 34 35 36 A A A Frequencies -- 2667.1397 2675.5284 2688.3133 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5777 7.1256 94.2641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 0.02 -0.05 2 1 0.07 -0.16 0.10 0.09 -0.21 0.14 0.16 -0.35 0.23 3 1 -0.09 0.05 0.24 -0.07 0.05 0.20 -0.15 0.10 0.39 4 6 0.00 0.01 -0.03 0.00 -0.01 0.03 0.00 0.02 -0.05 5 1 0.09 0.05 0.24 -0.07 -0.05 -0.20 0.15 0.10 0.39 6 1 -0.07 -0.16 0.10 0.09 0.21 -0.14 -0.16 -0.35 0.23 7 6 -0.03 0.00 0.04 0.03 0.00 -0.04 0.02 0.00 -0.02 8 1 -0.03 0.00 -0.49 0.03 0.00 0.46 0.02 0.00 0.23 9 1 0.37 0.01 -0.09 -0.39 -0.01 0.09 -0.23 -0.01 0.06 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.03 0.01 0.03 0.04 -0.01 0.02 0.02 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.03 0.01 0.03 -0.04 0.01 -0.02 0.02 -0.01 14 6 0.03 0.00 0.04 0.03 0.00 0.04 -0.02 0.00 -0.02 15 1 0.03 0.00 -0.49 0.03 0.00 -0.46 -0.02 0.00 0.23 16 1 -0.37 0.01 -0.09 -0.39 0.01 -0.09 0.23 -0.01 0.06 37 38 39 A A A Frequencies -- 2739.9556 2741.0030 2741.6124 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6571 43.8234 35.2429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.00 0.01 0.01 0.02 -0.03 -0.01 2 1 0.16 -0.38 0.29 0.02 -0.05 0.04 -0.15 0.35 -0.27 3 1 0.15 -0.08 -0.45 0.03 -0.02 -0.09 -0.15 0.08 0.45 4 6 -0.03 -0.03 -0.01 0.00 -0.01 -0.01 -0.02 -0.03 -0.01 5 1 0.15 0.08 0.45 0.03 0.02 0.09 0.15 0.08 0.45 6 1 0.16 0.38 -0.29 0.02 0.04 -0.04 0.15 0.35 -0.27 7 6 -0.01 0.01 0.00 0.04 0.00 0.02 -0.01 -0.01 -0.01 8 1 0.00 0.00 0.04 0.00 0.00 -0.45 0.00 0.00 0.16 9 1 0.11 0.01 -0.03 -0.51 -0.02 0.16 0.12 0.00 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.01 0.00 -0.01 -0.02 0.01 0.01 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.01 14 6 -0.01 -0.01 0.00 0.04 0.00 -0.02 0.01 -0.01 -0.01 15 1 0.00 0.00 -0.04 0.00 0.00 0.45 0.00 0.00 0.16 16 1 0.11 -0.01 0.03 -0.50 0.01 -0.16 -0.12 0.00 -0.04 40 41 42 A A A Frequencies -- 2742.4811 2755.2094 2768.3259 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2211 73.0369 55.4438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.05 -0.13 0.10 0.00 -0.01 0.00 0.01 -0.01 0.01 3 1 0.03 -0.02 -0.11 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 -0.02 -0.11 0.00 0.00 0.00 -0.01 0.00 -0.02 6 1 -0.05 -0.13 0.10 0.00 0.01 0.00 -0.01 -0.01 0.01 7 6 -0.03 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 8 1 0.00 0.00 0.43 0.00 0.00 0.05 0.00 0.00 0.00 9 1 0.49 0.02 -0.15 -0.01 0.00 0.00 0.07 0.00 -0.02 10 6 0.00 0.01 0.00 0.03 0.04 -0.02 -0.03 -0.04 0.02 11 1 -0.03 -0.04 0.02 -0.39 -0.54 0.22 0.39 0.54 -0.22 12 6 0.00 0.01 0.00 0.03 -0.04 0.02 0.03 -0.04 0.02 13 1 0.03 -0.04 0.02 -0.39 0.54 -0.22 -0.39 0.54 -0.22 14 6 0.04 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 0.00 15 1 0.00 0.00 0.43 0.00 0.00 -0.05 0.00 0.00 0.00 16 1 -0.50 0.01 -0.15 -0.01 0.00 0.00 -0.07 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 391.58142 392.26213 699.44789 X -0.00574 0.99998 0.00000 Y 0.99998 0.00574 -0.00316 Z 0.00316 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22119 0.22081 0.12383 Rotational constants (GHZ): 4.60885 4.60086 2.58024 1 imaginary frequencies ignored. Zero-point vibrational energy 355293.5 (Joules/Mol) 84.91718 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 244.78 527.93 649.88 730.55 979.29 (Kelvin) 1074.22 1117.68 1310.25 1313.64 1351.42 1420.66 1423.63 1509.03 1546.96 1608.12 1644.72 1665.87 1675.13 1688.18 1693.57 1785.08 1810.67 1831.09 1838.68 1843.30 1852.96 1871.20 1903.39 1927.95 1954.51 2570.03 3821.35 3837.41 3849.48 3867.88 3942.18 3943.69 3944.56 3945.81 3964.13 3983.00 Zero-point correction= 0.135324 (Hartree/Particle) Thermal correction to Energy= 0.140414 Thermal correction to Enthalpy= 0.141358 Thermal correction to Gibbs Free Energy= 0.106964 Sum of electronic and zero-point Energies= 0.133544 Sum of electronic and thermal Energies= 0.138633 Sum of electronic and thermal Enthalpies= 0.139577 Sum of electronic and thermal Free Energies= 0.105183 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.111 20.065 72.388 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.177 Vibrational 86.333 14.103 7.082 Vibration 1 0.625 1.879 2.434 Vibration 2 0.740 1.540 1.093 Vibration 3 0.810 1.357 0.791 Vibration 4 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.631271D-49 -49.199784 -113.286690 Total V=0 0.110883D+14 13.044866 30.036914 Vib (Bot) 0.184075D-61 -61.735005 -142.150103 Vib (Bot) 1 0.118448D+01 0.073527 0.169302 Vib (Bot) 2 0.497205D+00 -0.303465 -0.698753 Vib (Bot) 3 0.379135D+00 -0.421206 -0.969862 Vib (Bot) 4 0.321450D+00 -0.492887 -1.134915 Vib (V=0) 0.323329D+01 0.509645 1.173502 Vib (V=0) 1 0.178569D+01 0.251805 0.579803 Vib (V=0) 2 0.120513D+01 0.081035 0.186590 Vib (V=0) 3 0.112749D+01 0.052113 0.119994 Vib (V=0) 4 0.109442D+01 0.039182 0.090220 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117334D+06 5.069423 11.672779 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037727 0.000025099 0.000008111 2 1 -0.000008899 0.000004296 0.000006974 3 1 -0.000002448 -0.000003582 -0.000015692 4 6 0.000037962 -0.000024860 0.000007909 5 1 -0.000002293 0.000003541 -0.000015774 6 1 -0.000009025 -0.000004341 0.000006877 7 6 -0.000017755 0.000095245 -0.000000719 8 1 0.000019085 0.000004998 0.000014326 9 1 -0.000002252 -0.000051323 -0.000024283 10 6 -0.000050734 0.000060624 0.000013332 11 1 0.000024826 -0.000016968 -0.000001873 12 6 -0.000050231 -0.000061067 0.000013043 13 1 0.000024693 0.000017141 -0.000001885 14 6 -0.000017098 -0.000095139 -0.000000513 15 1 0.000019082 -0.000004924 0.000014305 16 1 -0.000002641 0.000051259 -0.000024139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095245 RMS 0.000030989 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067830 RMS 0.000016189 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00009 0.00257 0.00759 0.01584 0.01699 Eigenvalues --- 0.02802 0.03003 0.03091 0.03261 0.03348 Eigenvalues --- 0.03451 0.03783 0.04395 0.06535 0.06653 Eigenvalues --- 0.07174 0.07498 0.07620 0.08535 0.09236 Eigenvalues --- 0.10095 0.10405 0.10470 0.14232 0.15534 Eigenvalues --- 0.16529 0.24311 0.24744 0.25319 0.25329 Eigenvalues --- 0.25404 0.25425 0.26118 0.27132 0.27487 Eigenvalues --- 0.27925 0.33252 0.34589 0.35932 0.37468 Eigenvalues --- 0.43486 0.71418 Eigenvalue 1 is -9.46D-05 should be greater than 0.000000 Eigenvector: D4 D5 D1 D6 D7 1 0.24197 0.23750 0.23750 0.23504 0.23504 D2 D3 D8 D9 D13 1 0.23303 0.23057 0.23057 0.22811 -0.16989 Angle between quadratic step and forces= 73.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021164 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R2 2.09309 0.00002 0.00000 0.00007 0.00007 2.09317 R3 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R4 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91012 R5 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R6 2.08956 0.00001 0.00000 0.00005 0.00005 2.08960 R7 2.91023 -0.00003 0.00000 -0.00014 -0.00014 2.91009 R8 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R9 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R10 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R11 2.04905 0.00003 0.00000 0.00012 0.00012 2.04916 R12 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 R13 2.04905 0.00003 0.00000 0.00011 0.00011 2.04916 R14 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R15 2.09925 0.00002 0.00000 0.00006 0.00006 2.09931 R16 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 A1 1.84890 0.00000 0.00000 0.00000 0.00000 1.84889 A2 1.91368 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A3 1.90170 0.00001 0.00000 0.00005 0.00005 1.90175 A4 1.89688 0.00000 0.00000 0.00001 0.00001 1.89688 A5 1.89400 0.00000 0.00000 0.00001 0.00001 1.89401 A6 2.00242 -0.00001 0.00000 -0.00001 -0.00001 2.00241 A7 1.89689 0.00001 0.00000 0.00002 0.00002 1.89691 A8 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91364 A9 2.00238 -0.00001 0.00000 -0.00005 -0.00005 2.00233 A10 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 A11 1.89399 0.00000 0.00000 0.00000 0.00000 1.89399 A12 1.90172 0.00001 0.00000 0.00008 0.00008 1.90180 A13 1.91129 0.00001 0.00000 0.00018 0.00018 1.91147 A14 1.91285 -0.00001 0.00000 -0.00010 -0.00010 1.91275 A15 1.95130 0.00001 0.00000 0.00010 0.00010 1.95141 A16 1.85023 0.00000 0.00000 0.00004 0.00004 1.85028 A17 1.89648 -0.00001 0.00000 -0.00018 -0.00018 1.89630 A18 1.93875 0.00000 0.00000 -0.00005 -0.00005 1.93870 A19 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 A20 2.09104 0.00000 0.00000 -0.00003 -0.00003 2.09100 A21 2.15209 0.00000 0.00000 0.00004 0.00004 2.15213 A22 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A23 2.09101 0.00000 0.00000 -0.00006 -0.00006 2.09096 A24 2.04007 0.00000 0.00000 0.00001 0.00001 2.04008 A25 1.95121 0.00001 0.00000 0.00001 0.00001 1.95122 A26 1.91131 0.00001 0.00000 0.00020 0.00020 1.91151 A27 1.91287 -0.00001 0.00000 -0.00008 -0.00008 1.91279 A28 1.89652 -0.00001 0.00000 -0.00014 -0.00014 1.89638 A29 1.93876 0.00000 0.00000 -0.00003 -0.00003 1.93873 A30 1.85024 0.00000 0.00000 0.00005 0.00005 1.85029 D1 -2.01402 0.00000 0.00000 -0.00043 -0.00043 -2.01444 D2 -0.00045 0.00000 0.00000 -0.00044 -0.00044 -0.00089 D3 2.14583 0.00000 0.00000 -0.00041 -0.00041 2.14542 D4 -0.00046 0.00000 0.00000 -0.00046 -0.00046 -0.00092 D5 2.01311 0.00000 0.00000 -0.00047 -0.00047 2.01263 D6 -2.12380 0.00000 0.00000 -0.00044 -0.00044 -2.12424 D7 2.12290 0.00000 0.00000 -0.00045 -0.00045 2.12245 D8 -2.14672 0.00000 0.00000 -0.00046 -0.00046 -2.14718 D9 -0.00044 0.00000 0.00000 -0.00043 -0.00043 -0.00087 D10 -0.73580 0.00000 0.00000 0.00028 0.00028 -0.73552 D11 1.28698 0.00001 0.00000 0.00038 0.00038 1.28736 D12 -2.83866 0.00000 0.00000 0.00031 0.00031 -2.83834 D13 -2.74136 -0.00001 0.00000 0.00025 0.00025 -2.74111 D14 -0.71858 0.00000 0.00000 0.00035 0.00035 -0.71823 D15 1.43897 0.00000 0.00000 0.00028 0.00028 1.43925 D16 1.41689 -0.00001 0.00000 0.00024 0.00024 1.41714 D17 -2.84351 0.00000 0.00000 0.00034 0.00034 -2.84317 D18 -0.68596 -0.00001 0.00000 0.00028 0.00028 -0.68568 D19 0.68660 0.00001 0.00000 0.00035 0.00035 0.68695 D20 -1.41626 0.00001 0.00000 0.00039 0.00039 -1.41587 D21 2.84411 0.00000 0.00000 0.00026 0.00026 2.84437 D22 -1.43832 0.00000 0.00000 0.00036 0.00036 -1.43796 D23 2.74201 0.00001 0.00000 0.00039 0.00039 2.74241 D24 0.71920 0.00000 0.00000 0.00026 0.00026 0.71946 D25 2.83929 0.00000 0.00000 0.00032 0.00032 2.83961 D26 0.73644 0.00000 0.00000 0.00035 0.00035 0.73679 D27 -1.28638 -0.00001 0.00000 0.00022 0.00022 -1.28616 D28 -2.42007 0.00000 0.00000 -0.00032 -0.00032 -2.42040 D29 0.72517 0.00001 0.00000 -0.00003 -0.00003 0.72514 D30 1.75164 -0.00001 0.00000 -0.00050 -0.00050 1.75114 D31 -1.38630 0.00000 0.00000 -0.00020 -0.00020 -1.38650 D32 -0.27720 0.00000 0.00000 -0.00042 -0.00042 -0.27761 D33 2.86805 0.00000 0.00000 -0.00012 -0.00012 2.86793 D34 3.13769 -0.00001 0.00000 -0.00032 -0.00032 3.13737 D35 -0.00006 0.00000 0.00000 -0.00006 -0.00006 -0.00011 D36 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D37 -3.13776 0.00001 0.00000 0.00026 0.00026 -3.13750 D38 -0.72529 -0.00001 0.00000 -0.00009 -0.00009 -0.72538 D39 1.38618 0.00000 0.00000 0.00008 0.00008 1.38625 D40 -2.86813 0.00000 0.00000 0.00003 0.00003 -2.86809 D41 2.41990 0.00000 0.00000 0.00016 0.00016 2.42006 D42 -1.75182 0.00001 0.00000 0.00032 0.00032 -1.75149 D43 0.27706 0.00000 0.00000 0.00028 0.00028 0.27734 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000741 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-4.899949D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5408 -DE/DX = -0.0001 ! ! R4 R(1,7) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1076 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1057 -DE/DX = 0.0 ! ! R7 R(4,14) 1.54 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1109 -DE/DX = 0.0 ! ! R9 R(7,9) 1.106 -DE/DX = 0.0001 ! ! R10 R(7,10) 1.5003 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0843 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3377 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0843 -DE/DX = 0.0 ! ! R14 R(12,14) 1.5003 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1109 -DE/DX = 0.0 ! ! R16 R(14,16) 1.106 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 105.9341 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.646 -DE/DX = 0.0 ! ! A3 A(2,1,7) 108.9592 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6831 -DE/DX = 0.0 ! ! A5 A(3,1,7) 108.5182 -DE/DX = 0.0 ! ! A6 A(4,1,7) 114.73 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.6839 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6462 -DE/DX = 0.0 ! ! A9 A(1,4,14) 114.7278 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9345 -DE/DX = 0.0 ! ! A11 A(5,4,14) 108.5177 -DE/DX = 0.0 ! ! A12 A(6,4,14) 108.9606 -DE/DX = 0.0 ! ! A13 A(1,7,8) 109.5087 -DE/DX = 0.0 ! ! A14 A(1,7,9) 109.5983 -DE/DX = 0.0 ! ! A15 A(1,7,10) 111.8015 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.0106 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.6602 -DE/DX = 0.0 ! ! A18 A(9,7,10) 111.0821 -DE/DX = 0.0 ! ! A19 A(7,10,11) 116.8863 -DE/DX = 0.0 ! ! A20 A(7,10,12) 119.8075 -DE/DX = 0.0 ! ! A21 A(11,10,12) 123.3058 -DE/DX = 0.0 ! ! A22 A(10,12,13) 123.3062 -DE/DX = 0.0 ! ! A23 A(10,12,14) 119.8062 -DE/DX = 0.0 ! ! A24 A(13,12,14) 116.8872 -DE/DX = 0.0 ! ! A25 A(4,14,12) 111.7961 -DE/DX = 0.0 ! ! A26 A(4,14,15) 109.5099 -DE/DX = 0.0 ! ! A27 A(4,14,16) 109.5993 -DE/DX = 0.0 ! ! A28 A(12,14,15) 108.6623 -DE/DX = 0.0 ! ! A29 A(12,14,16) 111.083 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.0112 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -115.3947 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0256 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 122.9471 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -0.0266 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 115.3425 -DE/DX = 0.0 ! ! D6 D(3,1,4,14) -121.6848 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 121.6332 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -122.9977 -DE/DX = 0.0 ! ! D9 D(7,1,4,14) -0.025 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -42.1584 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 73.7385 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) -162.643 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -157.0685 -DE/DX = 0.0 ! ! D14 D(3,1,7,9) -41.1716 -DE/DX = 0.0 ! ! D15 D(3,1,7,10) 82.4469 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) 81.182 -DE/DX = 0.0 ! ! D17 D(4,1,7,9) -162.9211 -DE/DX = 0.0 ! ! D18 D(4,1,7,10) -39.3027 -DE/DX = 0.0 ! ! D19 D(1,4,14,12) 39.3391 -DE/DX = 0.0 ! ! D20 D(1,4,14,15) -81.1455 -DE/DX = 0.0 ! ! D21 D(1,4,14,16) 162.9557 -DE/DX = 0.0 ! ! D22 D(5,4,14,12) -82.4096 -DE/DX = 0.0 ! ! D23 D(5,4,14,15) 157.1058 -DE/DX = 0.0 ! ! D24 D(5,4,14,16) 41.207 -DE/DX = 0.0 ! ! D25 D(6,4,14,12) 162.6794 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) 42.1948 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) -73.704 -DE/DX = 0.0 ! ! D28 D(1,7,10,11) -138.6599 -DE/DX = 0.0 ! ! D29 D(1,7,10,12) 41.5491 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) 100.3617 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) -79.4292 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -15.8822 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) 164.3269 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) 179.7767 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) -0.0033 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) -0.0002 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) -179.7802 -DE/DX = 0.0 ! ! D38 D(10,12,14,4) -41.5558 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) 79.4221 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) -164.3316 -DE/DX = 0.0 ! ! D41 D(13,12,14,4) 138.6503 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -100.3718 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 31 14:37:57 2016.