Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13716. 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 27-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\product pm6 min.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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 -1.05903 0.17361 0. H -1.85948 -0.20105 0.66437 H -1.31522 -0.18299 -1.01692 C -1.06222 1.71451 0.00011 H -1.31991 2.0702 -1.01675 H -1.8642 2.08575 0.66455 C 1.44434 1.61818 -0.16439 H 2.25317 2.21736 -0.56712 C 0.2744 2.3553 0.41923 H 0.28554 3.42133 0.12419 H 0.36124 2.34242 1.527 C 1.44711 0.28034 -0.16446 H 2.25842 -0.31543 -0.56727 C 0.28023 -0.46169 0.41906 H 0.36701 -0.44857 1.52683 H 0.29578 -1.52762 0.12391 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(1,14) 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(4,9) 1.5404 estimate D2E/DX2 ! ! R8 R(7,8) 1.0842 estimate D2E/DX2 ! ! R9 R(7,9) 1.5009 estimate D2E/DX2 ! ! R10 R(7,12) 1.3378 estimate D2E/DX2 ! ! R11 R(9,10) 1.1062 estimate D2E/DX2 ! ! R12 R(9,11) 1.1112 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) 1.1062 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.9693 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.7132 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.0387 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.7553 estimate D2E/DX2 ! ! A5 A(3,1,14) 108.546 estimate D2E/DX2 ! ! A6 A(4,1,14) 114.4694 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.7553 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.7131 estimate D2E/DX2 ! ! A9 A(1,4,9) 114.4695 estimate D2E/DX2 ! ! A10 A(5,4,6) 105.9692 estimate D2E/DX2 ! ! A11 A(5,4,9) 108.5461 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.0386 estimate D2E/DX2 ! ! A13 A(8,7,9) 117.0358 estimate D2E/DX2 ! ! A14 A(8,7,12) 123.4422 estimate D2E/DX2 ! ! A15 A(9,7,12) 119.5219 estimate D2E/DX2 ! ! A16 A(4,9,7) 111.486 estimate D2E/DX2 ! ! A17 A(4,9,10) 109.698 estimate D2E/DX2 ! ! A18 A(4,9,11) 109.5251 estimate D2E/DX2 ! ! A19 A(7,9,10) 111.2075 estimate D2E/DX2 ! ! A20 A(7,9,11) 108.7243 estimate D2E/DX2 ! ! A21 A(10,9,11) 106.0378 estimate D2E/DX2 ! ! A22 A(7,12,13) 123.4422 estimate D2E/DX2 ! ! A23 A(7,12,14) 119.5219 estimate D2E/DX2 ! ! A24 A(13,12,14) 117.0358 estimate D2E/DX2 ! ! A25 A(1,14,12) 111.4857 estimate D2E/DX2 ! ! A26 A(1,14,15) 109.5251 estimate D2E/DX2 ! ! A27 A(1,14,16) 109.6981 estimate D2E/DX2 ! ! A28 A(12,14,15) 108.7244 estimate D2E/DX2 ! ! A29 A(12,14,16) 111.2076 estimate D2E/DX2 ! ! A30 A(15,14,16) 106.0378 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -115.4854 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0015 estimate D2E/DX2 ! ! D3 D(2,1,4,9) 122.942 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 0.0015 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 115.4884 estimate D2E/DX2 ! ! D6 D(3,1,4,9) -121.5711 estimate D2E/DX2 ! ! D7 D(14,1,4,5) 121.5739 estimate D2E/DX2 ! ! D8 D(14,1,4,6) -122.9392 estimate D2E/DX2 ! ! D9 D(14,1,4,9) 0.0013 estimate D2E/DX2 ! ! D10 D(2,1,14,12) -163.7575 estimate D2E/DX2 ! ! D11 D(2,1,14,15) -43.3849 estimate D2E/DX2 ! ! D12 D(2,1,14,16) 72.6109 estimate D2E/DX2 ! ! D13 D(3,1,14,12) 81.2338 estimate D2E/DX2 ! ! D14 D(3,1,14,15) -158.3936 estimate D2E/DX2 ! ! D15 D(3,1,14,16) -42.3978 estimate D2E/DX2 ! ! D16 D(4,1,14,12) -40.4533 estimate D2E/DX2 ! ! D17 D(4,1,14,15) 79.9194 estimate D2E/DX2 ! ! D18 D(4,1,14,16) -164.0849 estimate D2E/DX2 ! ! D19 D(1,4,9,7) 40.4514 estimate D2E/DX2 ! ! D20 D(1,4,9,10) 164.083 estimate D2E/DX2 ! ! D21 D(1,4,9,11) -79.9214 estimate D2E/DX2 ! ! D22 D(5,4,9,7) -81.2358 estimate D2E/DX2 ! ! D23 D(5,4,9,10) 42.3957 estimate D2E/DX2 ! ! D24 D(5,4,9,11) 158.3914 estimate D2E/DX2 ! ! D25 D(6,4,9,7) 163.7555 estimate D2E/DX2 ! ! D26 D(6,4,9,10) -72.6129 estimate D2E/DX2 ! ! D27 D(6,4,9,11) 43.3827 estimate D2E/DX2 ! ! D28 D(8,7,9,4) 137.3585 estimate D2E/DX2 ! ! D29 D(8,7,9,10) 14.5873 estimate D2E/DX2 ! ! D30 D(8,7,9,11) -101.7993 estimate D2E/DX2 ! ! D31 D(12,7,9,4) -42.7383 estimate D2E/DX2 ! ! D32 D(12,7,9,10) -165.5095 estimate D2E/DX2 ! ! D33 D(12,7,9,11) 78.1039 estimate D2E/DX2 ! ! D34 D(8,7,12,13) -0.0001 estimate D2E/DX2 ! ! D35 D(8,7,12,14) 179.8969 estimate D2E/DX2 ! ! D36 D(9,7,12,13) -179.8967 estimate D2E/DX2 ! ! D37 D(9,7,12,14) 0.0003 estimate D2E/DX2 ! ! D38 D(7,12,14,1) 42.7384 estimate D2E/DX2 ! ! D39 D(7,12,14,15) -78.1036 estimate D2E/DX2 ! ! D40 D(7,12,14,16) 165.5097 estimate D2E/DX2 ! ! D41 D(13,12,14,1) -137.358 estimate D2E/DX2 ! ! D42 D(13,12,14,15) 101.7999 estimate D2E/DX2 ! ! D43 D(13,12,14,16) -14.5867 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 -1.059028 0.173611 0.000000 2 1 0 -1.859477 -0.201048 0.664370 3 1 0 -1.315216 -0.182993 -1.016920 4 6 0 -1.062223 1.714513 0.000109 5 1 0 -1.319915 2.070196 -1.016753 6 1 0 -1.864202 2.085754 0.664553 7 6 0 1.444339 1.618178 -0.164385 8 1 0 2.253170 2.217358 -0.567121 9 6 0 0.274401 2.355303 0.419226 10 1 0 0.285535 3.421325 0.124194 11 1 0 0.361243 2.342420 1.526999 12 6 0 1.447110 0.280344 -0.164462 13 1 0 2.258416 -0.315434 -0.567268 14 6 0 0.280233 -0.461688 0.419058 15 1 0 0.367011 -0.448568 1.526833 16 1 0 0.295784 -1.527621 0.123908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105656 0.000000 3 H 1.107666 1.767281 0.000000 4 C 1.540905 2.178585 2.167691 0.000000 5 H 2.167691 2.876778 2.253194 1.107666 0.000000 6 H 2.178584 2.286807 2.876795 1.105656 1.767280 7 C 2.894934 3.861556 3.403847 2.513800 2.927790 8 H 3.933088 4.927385 4.324047 3.400946 3.604270 9 C 2.591054 3.338931 3.321497 1.540401 2.164524 10 H 3.517232 4.244344 4.105564 2.178315 2.388468 11 H 3.008759 3.484961 3.957240 2.179889 3.061221 12 C 2.513795 3.442705 2.927765 2.894940 3.403880 13 H 3.400940 4.299658 3.604244 3.933096 4.324086 14 C 1.540401 2.169440 2.164523 2.591053 3.321515 15 H 2.179888 2.400491 3.061225 3.008740 3.957237 16 H 2.178316 2.587865 2.388479 3.517235 4.105591 6 7 8 9 10 6 H 0.000000 7 C 3.442704 0.000000 8 H 4.299662 1.084168 0.000000 9 C 2.169439 1.500903 2.215273 0.000000 10 H 2.587877 2.162740 2.408120 1.106151 0.000000 11 H 2.400478 2.135042 2.824954 1.111246 1.771336 12 C 3.861549 1.337837 2.136326 2.453853 3.361300 13 H 4.927379 2.136327 2.532797 3.470205 4.281792 14 C 3.338912 2.453852 3.470204 2.816997 3.894196 15 H 3.484914 2.879634 3.879356 3.016134 4.117051 16 H 4.244327 3.361301 4.281793 3.894197 4.948957 11 12 13 14 15 11 H 0.000000 12 C 2.879636 0.000000 13 H 3.879357 1.084169 0.000000 14 C 3.016143 1.500903 2.215274 0.000000 15 H 2.790994 2.135042 2.824960 1.111246 0.000000 16 H 4.117058 2.162740 2.408121 1.106150 1.771335 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 0.770414 -1.212269 -0.181007 2 1 0 1.143347 -2.056798 0.427406 3 1 0 1.126544 -1.399512 -1.213013 4 6 0 -0.770491 -1.212225 -0.180994 5 1 0 -1.126650 -1.399476 -1.212988 6 1 0 -1.143460 -2.056718 0.427448 7 6 0 -0.668876 1.299513 -0.174790 8 1 0 -1.266329 2.135098 -0.521587 9 6 0 -1.408496 0.094174 0.328031 10 1 0 -2.474474 0.127570 0.034522 11 1 0 -1.395502 0.105513 1.439144 12 6 0 0.668961 1.299471 -0.174785 13 1 0 1.266469 2.135019 -0.521577 14 6 0 1.408501 0.094083 0.328037 15 1 0 1.395492 0.105413 1.439149 16 1 0 2.474483 0.127413 0.034542 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174169 4.6014103 2.5921728 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.455872315475 -2.290855914117 -0.342053742750 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 2.160613387989 -3.886785374747 0.807680291109 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 2.128859816049 -2.644694888834 -2.292262582948 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 -1.456016727582 -2.290773478228 -0.342028278778 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 -2.129059589829 -2.644626419009 -2.292214472317 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 -2.160825347122 -3.886634474914 0.807760251001 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 -1.263992513685 2.455723433640 -0.330305796407 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 -2.393014160512 4.034751318209 -0.985656130456 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 18 - 21 -2.661672207445 0.177962396684 0.619888713604 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.676077503927 0.241072938320 0.065236685726 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 23 - 23 -2.637115761271 0.199390260825 2.719587124732 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 1.264152783491 2.455644041918 -0.330295033877 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 2.393279343292 4.034601044527 -0.985638069800 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 2.661680716272 0.177790858411 0.619899967141 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 2.637098468002 0.199201081521 2.719597815919 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 4.676095148172 0.240776484256 0.065274113438 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 146.5307990326 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) = -0.175969779116E-02 A.U. after 11 cycles NFock= 10 Conv=0.96D-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 -0.94666 -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 -0.94666 -0.94485 -0.79657 -0.75800 1 1 C 1S 0.35589 -0.24437 -0.38426 -0.19743 0.34967 2 1PX -0.04895 -0.14712 0.07147 0.14403 0.18691 3 1PY 0.07720 -0.07740 0.06884 0.15892 -0.06353 4 1PZ 0.02088 -0.02815 0.00594 0.09468 -0.00594 5 2 H 1S 0.13508 -0.11457 -0.18902 -0.10170 0.22193 6 3 H 1S 0.14180 -0.11490 -0.17177 -0.12883 0.20129 7 4 C 1S 0.35589 0.24439 -0.38425 -0.19743 -0.34967 8 1PX 0.04896 -0.14711 -0.07147 -0.14402 0.18691 9 1PY 0.07720 0.07741 0.06885 0.15893 0.06352 10 1PZ 0.02088 0.02815 0.00594 0.09468 0.00593 11 5 H 1S 0.14180 0.11491 -0.17177 -0.12883 -0.20129 12 6 H 1S 0.13509 0.11458 -0.18902 -0.10170 -0.22193 13 7 C 1S 0.35198 0.19885 0.43291 -0.20302 0.28106 14 1PX 0.07260 -0.15550 0.13536 -0.20202 -0.20581 15 1PY -0.09551 -0.07839 0.05043 -0.16578 0.01378 16 1PZ 0.03056 0.03012 0.00068 0.09870 0.01286 17 8 H 1S 0.10902 0.10030 0.18291 -0.11904 0.20160 18 9 C 1S 0.35652 0.46408 0.01509 0.36624 0.07449 19 1PX 0.09304 -0.02256 0.02418 -0.11228 -0.00749 20 1PY -0.00566 -0.00902 0.18613 0.01383 0.27832 21 1PZ -0.03847 -0.02572 -0.00132 0.08651 0.01345 22 10 H 1S 0.12727 0.22556 -0.00184 0.21340 0.04060 23 11 H 1S 0.14702 0.19283 0.00660 0.21387 0.04129 24 12 C 1S 0.35199 -0.19887 0.43289 -0.20301 -0.28106 25 1PX -0.07260 -0.15548 -0.13536 0.20201 -0.20581 26 1PY -0.09550 0.07840 0.05044 -0.16580 -0.01377 27 1PZ 0.03056 -0.03012 0.00068 0.09870 -0.01286 28 13 H 1S 0.10902 -0.10031 0.18291 -0.11904 -0.20160 29 14 C 1S 0.35652 -0.46408 0.01507 0.36624 -0.07449 30 1PX -0.09304 -0.02256 -0.02417 0.11228 -0.00751 31 1PY -0.00566 0.00901 0.18613 0.01383 -0.27832 32 1PZ -0.03847 0.02572 -0.00132 0.08651 -0.01345 33 15 H 1S 0.14702 -0.19283 0.00659 0.21387 -0.04129 34 16 H 1S 0.12728 -0.22556 -0.00185 0.21341 -0.04059 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 -0.00145 0.00455 -0.00972 0.05822 2 1PX 0.07755 0.17097 -0.01443 -0.27380 0.00029 3 1PY -0.10739 -0.16661 -0.21300 -0.24842 -0.14078 4 1PZ -0.11301 -0.10012 0.38117 -0.17367 0.22271 5 2 H 1S 0.11644 0.08698 0.25446 -0.00345 0.20463 6 3 H 1S 0.18172 0.11952 -0.21750 0.07969 -0.10629 7 4 C 1S -0.18363 -0.00145 0.00454 -0.00972 -0.05822 8 1PX 0.07755 -0.17099 0.01443 0.27379 0.00028 9 1PY 0.10740 -0.16661 -0.21299 -0.24843 0.14077 10 1PZ 0.11299 -0.10013 0.38118 -0.17367 -0.22272 11 5 H 1S -0.18171 0.11952 -0.21751 0.07970 0.10630 12 6 H 1S -0.11644 0.08697 0.25446 -0.00346 -0.20462 13 7 C 1S -0.26397 0.02291 0.01218 0.01786 -0.08352 14 1PX 0.17594 -0.23256 0.07872 -0.26570 0.03446 15 1PY -0.11793 0.29153 0.19508 -0.08149 -0.07731 16 1PZ 0.08049 -0.14146 0.06996 0.22656 -0.04246 17 8 H 1S -0.27116 0.27260 0.06115 0.02150 -0.09589 18 9 C 1S 0.21329 0.02540 -0.02004 -0.01692 0.03641 19 1PX -0.12522 -0.33806 -0.00857 0.03482 -0.26053 20 1PY -0.06626 0.00910 -0.06238 0.39796 -0.00484 21 1PZ 0.22723 -0.05946 0.30901 0.15236 -0.36965 22 10 H 1S 0.13821 0.24063 -0.06027 -0.05353 0.28275 23 11 H 1S 0.24195 -0.02755 0.20133 0.10677 -0.25114 24 12 C 1S 0.26397 0.02291 0.01219 0.01787 0.08352 25 1PX 0.17595 0.23258 -0.07870 0.26570 0.03442 26 1PY 0.11791 0.29152 0.19509 -0.08151 0.07731 27 1PZ -0.08049 -0.14145 0.06996 0.22656 0.04246 28 13 H 1S 0.27116 0.27260 0.06116 0.02151 0.09588 29 14 C 1S -0.21328 0.02540 -0.02004 -0.01692 -0.03641 30 1PX -0.12521 0.33807 0.00856 -0.03480 -0.26052 31 1PY 0.06627 0.00908 -0.06238 0.39796 0.00484 32 1PZ -0.22725 -0.05945 0.30900 0.15238 0.36966 33 15 H 1S -0.24196 -0.02755 0.20132 0.10678 0.25115 34 16 H 1S -0.13821 0.24063 -0.06027 -0.05354 -0.28274 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 0.07520 -0.04092 0.02755 0.00121 -0.01904 2 1PX -0.31134 0.00535 -0.10382 0.02761 0.44084 3 1PY 0.23685 -0.27614 0.20651 0.24219 0.03275 4 1PZ 0.18955 0.04919 -0.25173 0.35140 -0.02834 5 2 H 1S -0.09814 0.16357 -0.24598 0.01475 0.08075 6 3 H 1S -0.19772 -0.01869 0.14703 -0.29472 0.12496 7 4 C 1S 0.07519 0.04093 0.02755 -0.00121 -0.01904 8 1PX 0.31135 0.00537 0.10383 0.02764 -0.44084 9 1PY 0.23684 0.27614 0.20651 -0.24219 0.03275 10 1PZ 0.18953 -0.04919 -0.25172 -0.35140 -0.02837 11 5 H 1S -0.19772 0.01868 0.14702 0.29471 0.12500 12 6 H 1S -0.09814 -0.16357 -0.24598 -0.01476 0.08075 13 7 C 1S -0.02799 0.03610 -0.06305 -0.01218 0.01181 14 1PX -0.35792 0.00417 0.10383 0.00132 -0.26174 15 1PY 0.10460 -0.27711 0.28730 -0.15089 0.01770 16 1PZ -0.14855 0.08756 0.04392 0.12891 0.08660 17 8 H 1S 0.23251 -0.17442 0.07759 -0.14594 0.12189 18 9 C 1S 0.01269 0.09695 0.00566 -0.02406 -0.00267 19 1PX 0.13283 0.43090 -0.00008 -0.02608 0.32987 20 1PY -0.04913 0.00694 -0.17647 0.34542 -0.03090 21 1PZ -0.10392 -0.13769 0.31439 0.17514 0.03608 22 10 H 1S -0.06903 -0.24445 -0.06385 -0.02176 -0.27853 23 11 H 1S -0.07010 -0.04986 0.24698 0.13214 0.03613 24 12 C 1S -0.02798 -0.03610 -0.06305 0.01217 0.01181 25 1PX 0.35793 0.00419 -0.10381 0.00130 0.26174 26 1PY 0.10458 0.27711 0.28731 0.15089 0.01770 27 1PZ -0.14854 -0.08756 0.04392 -0.12891 0.08659 28 13 H 1S 0.23252 0.17442 0.07759 0.14593 0.12191 29 14 C 1S 0.01268 -0.09695 0.00566 0.02406 -0.00267 30 1PX -0.13286 0.43090 0.00008 -0.02607 -0.32988 31 1PY -0.04913 -0.00696 -0.17646 -0.34542 -0.03091 32 1PZ -0.10389 0.13768 0.31438 -0.17514 0.03606 33 15 H 1S -0.07008 0.04985 0.24698 -0.13214 0.03612 34 16 H 1S -0.06905 0.24445 -0.06384 0.02179 -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 0.01008 0.05134 -0.03904 0.11936 -0.14094 2 1PX 0.01307 0.00444 -0.05155 0.10592 0.59319 3 1PY 0.24173 0.10350 -0.07972 0.34555 0.08487 4 1PZ -0.27581 0.05969 -0.03143 0.12554 0.03212 5 2 H 1S -0.28393 -0.01325 0.01971 0.11473 -0.06946 6 3 H 1S 0.19635 -0.03913 0.00748 0.07806 -0.05610 7 4 C 1S -0.01008 0.05134 0.03904 0.11937 0.14094 8 1PX 0.01305 -0.00443 -0.05154 -0.10588 0.59319 9 1PY -0.24173 0.10350 0.07972 0.34556 -0.08491 10 1PZ 0.27581 0.05969 0.03143 0.12554 -0.03213 11 5 H 1S -0.19634 -0.03913 -0.00748 0.07807 0.05610 12 6 H 1S 0.28393 -0.01325 -0.01971 0.11473 0.06946 13 7 C 1S 0.01727 0.00423 0.00510 -0.08127 -0.04960 14 1PX -0.02395 0.01089 -0.00170 0.07921 0.13150 15 1PY -0.25932 0.23580 0.25878 0.19533 0.09194 16 1PZ 0.08869 0.59123 0.63790 -0.10973 0.01978 17 8 H 1S -0.18564 -0.01111 -0.00557 -0.12867 0.07294 18 9 C 1S 0.01472 -0.00828 -0.01485 -0.06264 0.08392 19 1PX -0.01100 -0.04305 -0.01608 -0.05705 0.18856 20 1PY 0.24085 -0.04611 0.01449 0.48054 -0.05454 21 1PZ -0.20941 -0.17941 -0.00339 0.04653 -0.08355 22 10 H 1S 0.07098 0.07936 0.03231 -0.01479 0.15956 23 11 H 1S -0.16844 -0.18279 -0.11109 -0.00160 0.01132 24 12 C 1S -0.01727 0.00423 -0.00510 -0.08127 0.04959 25 1PX -0.02393 -0.01088 -0.00172 -0.07920 0.13149 26 1PY 0.25932 0.23580 -0.25878 0.19533 -0.09194 27 1PZ -0.08869 0.59123 -0.63790 -0.10973 -0.01978 28 13 H 1S 0.18564 -0.01111 0.00557 -0.12867 -0.07294 29 14 C 1S -0.01472 -0.00828 0.01486 -0.06264 -0.08391 30 1PX -0.01101 0.04304 -0.01608 0.05708 0.18855 31 1PY -0.24085 -0.04611 -0.01449 0.48054 0.05452 32 1PZ 0.20941 -0.17941 0.00339 0.04654 0.08354 33 15 H 1S 0.16844 -0.18279 0.11109 -0.00160 -0.01132 34 16 H 1S -0.07098 0.07936 -0.03231 -0.01479 -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 -0.09760 0.15064 0.24573 -0.02958 0.03741 2 1PX -0.05635 0.05693 -0.23907 -0.00057 -0.11061 3 1PY -0.18542 0.30870 0.24136 -0.16659 0.06252 4 1PZ -0.13823 0.10294 0.15653 0.33516 -0.15753 5 2 H 1S 0.04915 0.06400 -0.02719 -0.31428 0.14996 6 3 H 1S -0.10131 0.00830 0.09348 0.34284 -0.14269 7 4 C 1S -0.09759 -0.15065 -0.24573 -0.02957 -0.03741 8 1PX 0.05632 0.05692 -0.23909 0.00057 -0.11061 9 1PY -0.18540 -0.30873 -0.24136 -0.16658 -0.06249 10 1PZ -0.13822 -0.10295 -0.15651 0.33518 0.15751 11 5 H 1S -0.10131 -0.00831 -0.09346 0.34285 0.14267 12 6 H 1S 0.04916 -0.06400 0.02718 -0.31429 -0.14993 13 7 C 1S -0.16968 0.15896 -0.07286 -0.05301 0.12197 14 1PX 0.12790 -0.20816 0.28876 0.03413 0.18692 15 1PY 0.31288 -0.19987 0.14507 0.05185 -0.10202 16 1PZ -0.09865 0.14309 0.00431 -0.03704 -0.03253 17 8 H 1S -0.08684 -0.05797 0.13655 0.00811 0.06937 18 9 C 1S 0.24758 0.01285 0.17483 0.05656 -0.03180 19 1PX 0.30826 -0.02590 0.25118 0.20280 0.21228 20 1PY 0.08603 -0.47947 -0.00650 0.04246 -0.00851 21 1PZ -0.28479 0.00475 -0.23115 0.11884 0.31578 22 10 H 1S 0.03447 -0.02421 0.03968 0.19703 0.32337 23 11 H 1S 0.12173 -0.01635 0.11461 -0.18853 -0.31351 24 12 C 1S -0.16966 -0.15898 0.07286 -0.05301 -0.12198 25 1PX -0.12787 -0.20816 0.28875 -0.03413 0.18692 26 1PY 0.31287 0.19991 -0.14508 0.05186 0.10200 27 1PZ -0.09864 -0.14310 -0.00431 -0.03704 0.03254 28 13 H 1S -0.08684 0.05796 -0.13655 0.00811 -0.06936 29 14 C 1S 0.24758 -0.01283 -0.17483 0.05656 0.03180 30 1PX -0.30826 -0.02590 0.25117 -0.20280 0.21228 31 1PY 0.08601 0.47948 0.00649 0.04247 0.00850 32 1PZ -0.28480 -0.00477 0.23115 0.11882 -0.31577 33 15 H 1S 0.12173 0.01636 -0.11461 -0.18851 0.31350 34 16 H 1S 0.03447 0.02421 -0.03968 0.19702 -0.32335 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 0.01209 -0.12710 0.06959 0.09008 2 1PX -0.02601 0.01170 -0.05900 0.00837 0.04061 3 1PY 0.12524 0.17681 0.07042 -0.15503 -0.06616 4 1PZ -0.17925 -0.21723 0.14086 0.30921 -0.00571 5 2 H 1S 0.26002 0.21539 0.06068 -0.31374 -0.09399 6 3 H 1S -0.08945 -0.18572 0.21075 0.19270 -0.07001 7 4 C 1S -0.08419 -0.01209 -0.12701 -0.06976 0.09008 8 1PX 0.02602 0.01170 0.05900 0.00845 -0.04061 9 1PY 0.12523 -0.17681 0.07021 0.15512 -0.06617 10 1PZ -0.17925 0.21723 0.14128 -0.30903 -0.00570 11 5 H 1S -0.08945 0.18572 0.21102 -0.19241 -0.07001 12 6 H 1S 0.26002 -0.21539 0.06025 0.31382 -0.09399 13 7 C 1S -0.13009 -0.38974 -0.15776 -0.21318 -0.24549 14 1PX 0.08609 -0.19910 0.12332 -0.08856 0.22413 15 1PY -0.09149 -0.01205 -0.14789 -0.15692 -0.10224 16 1PZ 0.02088 0.00726 0.08401 0.03728 0.03616 17 8 H 1S 0.21976 0.20576 0.29056 0.23033 0.35479 18 9 C 1S -0.05710 0.22873 -0.21877 0.09343 0.27057 19 1PX 0.25294 -0.01769 0.00830 0.02228 -0.15082 20 1PY 0.01020 0.05796 0.02024 -0.02149 0.12324 21 1PZ 0.23512 -0.01856 -0.26803 0.19931 0.02813 22 10 H 1S 0.34492 -0.17961 0.06449 0.00778 -0.28317 23 11 H 1S -0.21390 -0.13309 0.36011 -0.24093 -0.17845 24 12 C 1S -0.13008 0.38975 -0.15806 0.21296 -0.24549 25 1PX -0.08611 -0.19909 -0.12321 -0.08873 -0.22413 26 1PY -0.09149 0.01207 -0.14810 0.15672 -0.10223 27 1PZ 0.02088 -0.00726 0.08406 -0.03716 0.03616 28 13 H 1S 0.21976 -0.20576 0.29088 -0.22993 0.35479 29 14 C 1S -0.05710 -0.22873 -0.21863 -0.09373 0.27056 30 1PX -0.25296 -0.01769 -0.00833 0.02227 0.15083 31 1PY 0.01022 -0.05796 0.02021 0.02153 0.12323 32 1PZ 0.23514 0.01856 -0.26776 -0.19968 0.02813 33 15 H 1S -0.21393 0.13309 0.35978 0.24142 -0.17845 34 16 H 1S 0.34494 0.17960 0.06449 -0.00768 -0.28316 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24069 0.24218 0.24733 1 1 C 1S 0.34804 0.12134 0.38310 0.08266 2 1PX 0.21225 0.07852 0.03539 -0.04095 3 1PY -0.11010 -0.08989 -0.14059 -0.10541 4 1PZ -0.04635 -0.10573 -0.09142 -0.10306 5 2 H 1S -0.30335 -0.10007 -0.29161 -0.04702 6 3 H 1S -0.31083 -0.19803 -0.34338 -0.12342 7 4 C 1S 0.34821 -0.12083 -0.38310 -0.08265 8 1PX -0.21237 0.07822 0.03540 -0.04094 9 1PY -0.11022 0.08973 0.14059 0.10541 10 1PZ -0.04650 0.10566 0.09142 0.10306 11 5 H 1S -0.31112 0.19758 0.34338 0.12342 12 6 H 1S -0.30350 0.09962 0.29161 0.04701 13 7 C 1S -0.03555 0.16296 0.00522 -0.17670 14 1PX 0.02352 0.37560 -0.14599 -0.10915 15 1PY -0.04784 -0.21645 0.18645 -0.23198 16 1PZ 0.00957 0.09959 -0.06559 0.11822 17 8 H 1S 0.06356 0.23289 -0.20701 0.23634 18 9 C 1S -0.21033 0.06308 0.07376 -0.33548 19 1PX 0.08991 -0.25387 0.08792 0.10843 20 1PY 0.10167 -0.03938 -0.03943 -0.02332 21 1PZ -0.02096 -0.03654 -0.00379 -0.12546 22 10 H 1S 0.19407 -0.24657 0.01514 0.23773 23 11 H 1S 0.14751 -0.00522 -0.05183 0.29736 24 12 C 1S -0.03530 -0.16301 -0.00522 0.17670 25 1PX -0.02407 0.37558 -0.14600 -0.10914 26 1PY -0.04816 0.21636 -0.18644 0.23198 27 1PZ 0.00972 -0.09958 0.06559 -0.11822 28 13 H 1S 0.06389 -0.23280 0.20701 -0.23634 29 14 C 1S -0.21024 -0.06339 -0.07376 0.33549 30 1PX -0.08953 -0.25400 0.08792 0.10843 31 1PY 0.10161 0.03955 0.03942 0.02331 32 1PZ -0.02101 0.03651 0.00379 0.12546 33 15 H 1S 0.14750 0.00543 0.05183 -0.29737 34 16 H 1S 0.19372 0.24686 -0.01514 -0.23773 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08738 2 1PX 0.02020 0.99657 3 1PY -0.03533 -0.02828 1.03209 4 1PZ -0.01281 -0.01289 -0.03589 1.12750 5 2 H 1S 0.50968 0.26801 -0.63224 0.49410 0.87775 6 3 H 1S 0.50559 0.25622 -0.11672 -0.80029 0.01489 7 4 C 1S 0.20388 -0.44184 0.03342 0.01659 -0.00777 8 1PX 0.44184 -0.74235 0.02635 0.01570 -0.00801 9 1PY 0.03340 -0.02631 0.09321 0.01134 -0.00516 10 1PZ 0.01658 -0.01568 0.01134 0.06679 -0.00935 11 5 H 1S -0.00655 0.00458 -0.00792 0.00294 0.03851 12 6 H 1S -0.00777 0.00801 -0.00516 -0.00935 -0.02384 13 7 C 1S -0.01993 0.01334 -0.01369 -0.00574 0.00628 14 1PX -0.00318 -0.01600 -0.01045 -0.00524 0.00194 15 1PY 0.02906 -0.00779 0.02999 0.01223 -0.00872 16 1PZ 0.03022 0.03484 0.06211 0.02153 -0.01452 17 8 H 1S 0.00824 -0.00370 0.00447 0.00280 0.00725 18 9 C 1S -0.00075 0.00426 -0.00698 -0.00344 0.01891 19 1PX -0.01090 0.02250 0.00537 0.00229 0.01631 20 1PY -0.00226 -0.02043 0.00879 0.00407 -0.03105 21 1PZ -0.00875 -0.00420 -0.00312 -0.00148 -0.01277 22 10 H 1S 0.03561 -0.05810 0.00783 0.00443 -0.00558 23 11 H 1S -0.00687 -0.00451 -0.01096 -0.00317 0.00453 24 12 C 1S -0.00005 0.00188 -0.00615 0.00747 0.03593 25 1PX 0.00292 0.00722 -0.01057 0.00786 0.02675 26 1PY 0.00360 0.00860 0.00586 -0.00018 -0.04298 27 1PZ 0.00257 -0.00273 -0.02855 -0.00114 0.02096 28 13 H 1S 0.02544 0.01839 0.04450 0.01638 -0.00908 29 14 C 1S 0.19896 0.15529 0.38391 0.14555 -0.00896 30 1PX -0.20130 -0.04821 -0.30785 -0.11481 0.00869 31 1PY -0.36079 -0.26416 -0.51428 -0.23716 0.00118 32 1PZ -0.14847 -0.10493 -0.23747 -0.02216 0.00214 33 15 H 1S 0.00264 -0.00141 0.00153 -0.00914 -0.01735 34 16 H 1S -0.01082 0.00503 -0.01097 -0.00162 0.00779 6 7 8 9 10 6 3 H 1S 0.87163 7 4 C 1S -0.00655 1.08738 8 1PX -0.00458 -0.02020 0.99657 9 1PY -0.00792 -0.03533 0.02828 1.03208 10 1PZ 0.00294 -0.01281 0.01289 -0.03589 1.12750 11 5 H 1S -0.02357 0.50559 -0.25624 -0.11673 -0.80028 12 6 H 1S 0.03851 0.50968 -0.26803 -0.63221 0.49412 13 7 C 1S 0.00346 -0.00005 -0.00188 -0.00615 0.00747 14 1PX -0.00109 -0.00292 0.00722 0.01057 -0.00786 15 1PY -0.00617 0.00360 -0.00860 0.00586 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1S 0.87163 12 6 H 1S 0.01489 0.87775 13 7 C 1S -0.00030 0.03593 1.11072 14 1PX 0.00057 -0.02675 -0.04378 1.00414 15 1PY 0.00461 -0.04298 0.04573 -0.03256 1.02253 16 1PZ 0.00979 0.02096 -0.01478 0.01172 -0.00476 17 8 H 1S 0.00335 -0.00908 0.57511 -0.43867 0.61430 18 9 C 1S 0.00084 -0.00895 0.22970 -0.20218 -0.35711 19 1PX 0.00175 -0.00869 0.24538 -0.11378 -0.31722 20 1PY 0.00527 0.00118 0.37760 -0.31384 -0.41068 21 1PZ 0.00732 0.00214 -0.16992 0.13761 0.25520 22 10 H 1S -0.01482 0.00779 -0.00734 -0.00176 0.00137 23 11 H 1S 0.05939 -0.01735 0.00340 0.00193 0.01687 24 12 C 1S 0.00346 0.00628 0.32295 0.50968 -0.00718 25 1PX 0.00109 -0.00194 -0.50968 -0.60706 -0.00422 26 1PY -0.00617 -0.00872 -0.00715 0.00428 0.25042 27 1PZ -0.00600 -0.01451 0.00512 -0.00340 0.29566 28 13 H 1S 0.00254 0.00724 -0.01876 -0.02039 0.00310 29 14 C 1S 0.01973 0.01891 -0.00201 -0.00741 0.00438 30 1PX -0.01573 -0.01631 0.01022 0.01807 0.01302 31 1PY -0.03117 -0.03105 -0.00052 -0.02187 0.00441 32 1PZ -0.00833 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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 0.98636 32 1PZ 0.00000 1.11387 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 0.99657 3 1PY 1.03209 4 1PZ 1.12750 5 2 H 1S 0.87775 6 3 H 1S 0.87163 7 4 C 1S 1.08738 8 1PX 0.99657 9 1PY 1.03208 10 1PZ 1.12750 11 5 H 1S 0.87163 12 6 H 1S 0.87775 13 7 C 1S 1.11072 14 1PX 1.00414 15 1PY 1.02253 16 1PZ 1.01892 17 8 H 1S 0.86539 18 9 C 1S 1.08200 19 1PX 1.07266 20 1PY 0.98636 21 1PZ 1.11387 22 10 H 1S 0.87140 23 11 H 1S 0.85909 24 12 C 1S 1.11072 25 1PX 1.00414 26 1PY 1.02252 27 1PZ 1.01892 28 13 H 1S 0.86539 29 14 C 1S 1.08200 30 1PX 1.07266 31 1PY 0.98636 32 1PZ 1.11387 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 4.243538 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877755 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871628 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243538 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871629 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 4.156309 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865392 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.254887 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871403 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859088 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156309 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 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 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 0.859088 0.000000 16 H 0.000000 0.000000 0.000000 0.871403 Mulliken charges: 1 1 C -0.243538 2 H 0.122245 3 H 0.128372 4 C -0.243538 5 H 0.128371 6 H 0.122245 7 C -0.156309 8 H 0.134608 9 C -0.254887 10 H 0.128597 11 H 0.140912 12 C -0.156309 13 H 0.134608 14 C -0.254887 15 H 0.140912 16 H 0.128597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007080 4 C 0.007079 7 C -0.021701 9 C 0.014622 12 C -0.021701 14 C 0.014622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465307990326D+02 E-N=-2.511306922235D+02 KE=-2.116452949905D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075087 -1.102318 2 O -0.946656 -0.975138 3 O -0.944850 -0.963532 4 O -0.796566 -0.808406 5 O -0.758000 -0.774284 6 O -0.625958 -0.661275 7 O -0.616351 -0.613076 8 O -0.592565 -0.598004 9 O -0.512983 -0.471814 10 O -0.497598 -0.525333 11 O -0.495992 -0.488777 12 O -0.471815 -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 0.054432 -0.251980 19 V 0.147469 -0.186531 20 V 0.156868 -0.183716 21 V 0.170404 -0.193742 22 V 0.171294 -0.167643 23 V 0.186960 -0.185791 24 V 0.202050 -0.242542 25 V 0.211698 -0.222167 26 V 0.213573 -0.235152 27 V 0.229042 -0.223177 28 V 0.232566 -0.228068 29 V 0.232697 -0.216051 30 V 0.238189 -0.227290 31 V 0.240657 -0.235136 32 V 0.240685 -0.176964 33 V 0.242182 -0.231107 34 V 0.247332 -0.211738 Total kinetic energy from orbitals=-2.116452949905D+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 0.000001600 -0.000068951 0.000115148 2 1 0.000052025 0.000013606 -0.000005074 3 1 -0.000008334 0.000016745 0.000080794 4 6 0.000001240 0.000068755 0.000115792 5 1 -0.000008231 -0.000016823 0.000080639 6 1 0.000052068 -0.000013331 -0.000005118 7 6 0.000010338 0.000093766 0.000175841 8 1 -0.000054810 -0.000036347 0.000072045 9 6 0.000016421 0.000211429 -0.000190120 10 1 -0.000001311 -0.000220036 -0.000014931 11 1 -0.000016067 0.000075124 -0.000233898 12 6 0.000011067 -0.000093899 0.000175249 13 1 -0.000055089 0.000036236 0.000072176 14 6 0.000017015 -0.000210726 -0.000189692 15 1 -0.000015705 -0.000075247 -0.000233753 16 1 -0.000002226 0.000219698 -0.000015097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233898 RMS 0.000105510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235294 RMS 0.000076836 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 0.05805 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 0.27160 0.28472 0.30440 Eigenvalues --- 0.31862 0.32468 0.32468 0.32848 0.32848 Eigenvalues --- 0.33011 0.33011 0.33064 0.33064 0.35495 Eigenvalues --- 0.35495 0.55101 RFO step: Lambda=-1.73576157D-05 EMin= 2.82116681D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00572318 RMS(Int)= 0.00001672 Iteration 2 RMS(Cart)= 0.00002134 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R2 2.09319 -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 -0.00008 0.00000 -0.00027 -0.00027 2.91066 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 2.91094 -0.00008 0.00000 -0.00027 -0.00027 2.91066 R8 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R9 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R10 2.52815 0.00008 0.00000 0.00016 0.00016 2.52830 R11 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R12 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09923 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 2.09923 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 1.90308 -0.00003 0.00000 -0.00067 -0.00066 1.90242 A4 1.89814 -0.00007 0.00000 -0.00056 -0.00055 1.89758 A5 1.89449 0.00002 0.00000 -0.00028 -0.00028 1.89421 A6 1.99787 0.00002 0.00000 0.00198 0.00197 1.99983 A7 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89758 A8 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91460 A9 1.99787 0.00002 0.00000 0.00198 0.00197 1.99984 A10 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 A11 1.89449 0.00002 0.00000 -0.00028 -0.00028 1.89421 A12 1.90308 -0.00003 0.00000 -0.00067 -0.00066 1.90242 A13 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A14 2.15447 0.00000 0.00000 -0.00099 -0.00098 2.15349 A15 2.08605 0.00003 0.00000 0.00217 0.00216 2.08821 A16 1.94580 0.00007 0.00000 0.00220 0.00218 1.94798 A17 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91428 A18 1.91157 -0.00006 0.00000 -0.00062 -0.00062 1.91095 A19 1.94094 0.00001 0.00000 -0.00060 -0.00059 1.94035 A20 1.89760 -0.00006 0.00000 -0.00040 -0.00040 1.89720 A21 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85030 A22 2.15447 0.00000 0.00000 -0.00099 -0.00098 2.15349 A23 2.08605 0.00003 0.00000 0.00217 0.00216 2.08821 A24 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A25 1.94579 0.00007 0.00000 0.00220 0.00218 1.94798 A26 1.91157 -0.00006 0.00000 -0.00062 -0.00062 1.91095 A27 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91428 A28 1.89760 -0.00006 0.00000 -0.00040 -0.00040 1.89720 A29 1.94094 0.00001 0.00000 -0.00060 -0.00059 1.94035 A30 1.85071 0.00001 0.00000 -0.00040 -0.00041 1.85030 D1 -2.01560 0.00000 0.00000 0.00092 0.00092 -2.01469 D2 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D3 2.14574 0.00002 0.00000 0.00036 0.00036 2.14610 D4 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D5 2.01565 0.00000 0.00000 -0.00092 -0.00092 2.01474 D6 -2.12182 0.00002 0.00000 -0.00056 -0.00056 -2.12238 D7 2.12187 -0.00002 0.00000 0.00056 0.00056 2.12243 D8 -2.14569 -0.00002 0.00000 -0.00036 -0.00035 -2.14605 D9 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D10 -2.85811 0.00008 0.00000 0.00770 0.00770 -2.85041 D11 -0.75721 0.00001 0.00000 0.00819 0.00819 -0.74902 D12 1.26730 0.00000 0.00000 0.00717 0.00717 1.27447 D13 1.41780 0.00008 0.00000 0.00867 0.00867 1.42646 D14 -2.76449 0.00002 0.00000 0.00916 0.00916 -2.75533 D15 -0.73998 0.00001 0.00000 0.00814 0.00813 -0.73185 D16 -0.70604 0.00015 0.00000 0.00826 0.00826 -0.69778 D17 1.39486 0.00008 0.00000 0.00875 0.00875 1.40361 D18 -2.86382 0.00007 0.00000 0.00773 0.00773 -2.85609 D19 0.70601 -0.00015 0.00000 -0.00826 -0.00826 0.69775 D20 2.86379 -0.00007 0.00000 -0.00773 -0.00773 2.85606 D21 -1.39489 -0.00008 0.00000 -0.00875 -0.00875 -1.40364 D22 -1.41783 -0.00008 0.00000 -0.00867 -0.00867 -1.42650 D23 0.73995 -0.00001 0.00000 -0.00813 -0.00813 0.73181 D24 2.76445 -0.00002 0.00000 -0.00916 -0.00916 2.75530 D25 2.85807 -0.00008 0.00000 -0.00770 -0.00770 2.85037 D26 -1.26733 0.00000 0.00000 -0.00717 -0.00717 -1.27450 D27 0.75717 -0.00001 0.00000 -0.00819 -0.00819 0.74898 D28 2.39736 0.00010 0.00000 0.00650 0.00650 2.40386 D29 0.25460 0.00001 0.00000 0.00576 0.00576 0.26036 D30 -1.77673 0.00003 0.00000 0.00684 0.00683 -1.76990 D31 -0.74592 0.00015 0.00000 0.00865 0.00865 -0.73727 D32 -2.88869 0.00007 0.00000 0.00791 0.00792 -2.88077 D33 1.36317 0.00009 0.00000 0.00899 0.00899 1.37216 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.13979 0.00006 0.00000 0.00230 0.00230 -3.14109 D36 -3.13979 -0.00006 0.00000 -0.00230 -0.00230 3.14110 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.74593 -0.00015 0.00000 -0.00865 -0.00865 0.73728 D39 -1.36316 -0.00009 0.00000 -0.00899 -0.00899 -1.37215 D40 2.88869 -0.00007 0.00000 -0.00791 -0.00792 2.88077 D41 -2.39735 -0.00010 0.00000 -0.00650 -0.00650 -2.40385 D42 1.77674 -0.00003 0.00000 -0.00684 -0.00684 1.76991 D43 -0.25459 -0.00001 0.00000 -0.00576 -0.00576 -0.26035 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021710 0.001800 NO RMS Displacement 0.005720 0.001200 NO Predicted change in Energy=-8.750704D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059333 0.173543 0.001572 2 1 0 -1.857761 -0.200824 0.668413 3 1 0 -1.319589 -0.182447 -1.014393 4 6 0 -1.062528 1.714579 0.001682 5 1 0 -1.324285 2.069630 -1.014226 6 1 0 -1.862485 2.085537 0.668595 7 6 0 1.445781 1.618222 -0.160515 8 1 0 2.256354 2.216443 -0.560816 9 6 0 0.274190 2.358067 0.415808 10 1 0 0.285171 3.421550 0.112961 11 1 0 0.360127 2.353904 1.523334 12 6 0 1.448552 0.280305 -0.160593 13 1 0 2.261596 -0.314506 -0.560964 14 6 0 0.280033 -0.464452 0.415640 15 1 0 0.365943 -0.460056 1.523168 16 1 0 0.295420 -1.527846 0.112675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105584 0.000000 3 H 1.107541 1.766862 0.000000 4 C 1.541039 2.178462 2.167302 0.000000 5 H 2.167301 2.875906 2.252082 1.107541 0.000000 6 H 2.178462 2.286366 2.875924 1.105584 1.766862 7 C 2.896371 3.861275 3.408635 2.515394 2.933575 8 H 3.934908 4.927487 4.329870 3.403417 3.612217 9 C 2.592686 3.340202 3.322622 1.540257 2.164097 10 H 3.517051 4.245266 4.103045 2.177711 2.385076 11 H 3.014067 3.489492 3.961639 2.179016 3.058965 12 C 2.515389 3.442448 2.933551 2.896377 3.408666 13 H 3.403411 4.300394 3.612191 3.934915 4.329907 14 C 1.540257 2.168769 2.164097 2.592684 3.322639 15 H 2.179016 2.396386 3.058970 3.014049 3.961635 16 H 2.177711 2.589599 2.385086 3.517054 4.103071 6 7 8 9 10 6 H 0.000000 7 C 3.442446 0.000000 8 H 4.300398 1.084037 0.000000 9 C 2.168768 1.500715 2.214233 0.000000 10 H 2.589611 2.161897 2.406621 1.105818 0.000000 11 H 2.396373 2.134297 2.821038 1.110863 1.770491 12 C 3.861268 1.337920 2.135732 2.455292 3.360909 13 H 4.927481 2.135732 2.530955 3.470809 4.280018 14 C 3.340182 2.455292 3.470809 2.822526 3.897776 15 H 3.489446 2.884455 3.883335 3.029271 4.130627 16 H 4.245250 3.360909 4.280018 3.897777 4.949407 11 12 13 14 15 11 H 0.000000 12 C 2.884457 0.000000 13 H 3.883336 1.084037 0.000000 14 C 3.029279 1.500715 2.214233 0.000000 15 H 2.813967 2.134298 2.821044 1.110863 0.000000 16 H 4.130634 2.161898 2.406622 1.105817 1.770491 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 0.770491 -1.212997 -0.178893 2 1 0 1.143143 -2.055161 0.432830 3 1 0 1.126000 -1.405227 -1.210062 4 6 0 -0.770548 -1.212965 -0.178879 5 1 0 -1.126082 -1.405208 -1.210036 6 1 0 -1.143223 -2.055099 0.432872 7 6 0 -0.668928 1.300367 -0.172377 8 1 0 -1.265424 2.137228 -0.517329 9 6 0 -1.411262 0.094290 0.324075 10 1 0 -2.474700 0.127798 0.022730 11 1 0 -1.406989 0.105695 1.434871 12 6 0 0.668992 1.300335 -0.172372 13 1 0 1.265531 2.137168 -0.517320 14 6 0 1.411264 0.094221 0.324082 15 1 0 1.406978 0.105617 1.434878 16 1 0 2.474707 0.127680 0.022749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128021 4.6016614 2.5870767 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 146.5042446672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\product pm6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000000 -0.000004 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) = -0.177224721722E-02 A.U. after 9 cycles NFock= 8 Conv=0.59D-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 0.000045634 0.000075581 0.000031646 2 1 -0.000013219 0.000024254 0.000039614 3 1 -0.000019699 0.000005561 -0.000014117 4 6 0.000045918 -0.000075429 0.000031761 5 1 -0.000019697 -0.000005604 -0.000014213 6 1 -0.000013048 -0.000024331 0.000039580 7 6 -0.000185640 -0.000175617 -0.000031827 8 1 0.000098436 0.000024959 0.000100755 9 6 0.000044083 -0.000104644 -0.000047203 10 1 -0.000004745 -0.000015008 -0.000086112 11 1 0.000035326 0.000047897 0.000007243 12 6 -0.000186145 0.000174771 -0.000031826 13 1 0.000098466 -0.000024520 0.000100784 14 6 0.000043574 0.000105020 -0.000047092 15 1 0.000035542 -0.000047750 0.000007152 16 1 -0.000004787 0.000014860 -0.000086146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186145 RMS 0.000072130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200638 RMS 0.000042642 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= -1.25D-05 DEPred=-8.75D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-02 DXNew= 5.0454D-01 1.3239D-01 Trust test= 1.43D+00 RLast= 4.41D-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 0.03624 0.04597 0.04733 Eigenvalues --- 0.05079 0.05745 0.05800 0.07871 0.08614 Eigenvalues --- 0.08643 0.09272 0.09281 0.09995 0.11783 Eigenvalues --- 0.12525 0.16000 0.16008 0.19540 0.20619 Eigenvalues --- 0.21843 0.27080 0.27261 0.28576 0.30462 Eigenvalues --- 0.31566 0.32468 0.32672 0.32848 0.32878 Eigenvalues --- 0.33011 0.33050 0.33064 0.34017 0.35495 Eigenvalues --- 0.36080 0.56128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.93597409D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81819 -0.81819 Iteration 1 RMS(Cart)= 0.00790557 RMS(Int)= 0.00003158 Iteration 2 RMS(Cart)= 0.00003828 RMS(Int)= 0.00001072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001072 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 2.09294 R3 2.91214 -0.00013 0.00021 -0.00088 -0.00067 2.91147 R4 2.91066 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 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 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R9 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R10 2.52830 -0.00020 0.00013 -0.00071 -0.00058 2.52772 R11 2.08969 0.00001 -0.00052 0.00029 -0.00022 2.08947 R12 2.09923 0.00001 -0.00059 0.00034 -0.00026 2.09897 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 2.09923 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 1.90242 0.00001 -0.00054 -0.00016 -0.00069 1.90174 A4 1.89758 -0.00002 -0.00045 -0.00023 -0.00067 1.89691 A5 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A6 1.99983 -0.00002 0.00161 0.00062 0.00220 2.00203 A7 1.89758 -0.00002 -0.00046 -0.00022 -0.00067 1.89691 A8 1.91460 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A9 1.99984 -0.00002 0.00161 0.00062 0.00220 2.00203 A10 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A11 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A12 1.90242 0.00001 -0.00054 -0.00016 -0.00069 1.90173 A13 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04026 A14 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15226 A15 2.08821 0.00001 0.00177 0.00073 0.00246 2.09067 A16 1.94798 0.00005 0.00179 0.00102 0.00277 1.95075 A17 1.91428 -0.00001 -0.00025 -0.00063 -0.00087 1.91341 A18 1.91095 0.00000 -0.00051 0.00047 -0.00003 1.91092 A19 1.94035 -0.00002 -0.00048 -0.00092 -0.00140 1.93895 A20 1.89720 -0.00004 -0.00033 -0.00012 -0.00044 1.89676 A21 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A22 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15226 A23 2.08821 0.00001 0.00176 0.00073 0.00246 2.09066 A24 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04026 A25 1.94798 0.00005 0.00179 0.00102 0.00277 1.95075 A26 1.91095 0.00000 -0.00051 0.00047 -0.00003 1.91092 A27 1.91428 -0.00001 -0.00026 -0.00063 -0.00087 1.91341 A28 1.89720 -0.00004 -0.00033 -0.00012 -0.00044 1.89676 A29 1.94035 -0.00002 -0.00049 -0.00092 -0.00140 1.93895 A30 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 D1 -2.01469 0.00000 0.00075 0.00034 0.00108 -2.01361 D2 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D3 2.14610 0.00000 0.00029 -0.00030 -0.00001 2.14609 D4 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D5 2.01474 0.00000 -0.00075 -0.00033 -0.00108 2.01366 D6 -2.12238 0.00000 -0.00046 -0.00063 -0.00109 -2.12346 D7 2.12243 0.00000 0.00046 0.00063 0.00109 2.12352 D8 -2.14605 0.00000 -0.00029 0.00030 0.00001 -2.14604 D9 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D10 -2.85041 0.00004 0.00630 0.00368 0.00999 -2.84041 D11 -0.74902 0.00002 0.00670 0.00450 0.01120 -0.73781 D12 1.27447 0.00003 0.00587 0.00461 0.01048 1.28495 D13 1.42646 0.00002 0.00709 0.00344 0.01053 1.43700 D14 -2.75533 0.00000 0.00749 0.00425 0.01174 -2.74359 D15 -0.73185 0.00001 0.00666 0.00437 0.01102 -0.72083 D16 -0.69778 0.00004 0.00676 0.00309 0.00986 -0.68793 D17 1.40361 0.00003 0.00716 0.00391 0.01106 1.41467 D18 -2.85609 0.00004 0.00632 0.00402 0.01035 -2.84575 D19 0.69775 -0.00004 -0.00676 -0.00309 -0.00986 0.68789 D20 2.85606 -0.00004 -0.00632 -0.00402 -0.01035 2.84571 D21 -1.40364 -0.00003 -0.00716 -0.00391 -0.01107 -1.41471 D22 -1.42650 -0.00002 -0.00709 -0.00344 -0.01053 -1.43703 D23 0.73181 -0.00001 -0.00665 -0.00437 -0.01102 0.72079 D24 2.75530 0.00000 -0.00749 -0.00426 -0.01174 2.74355 D25 2.85037 -0.00004 -0.00630 -0.00369 -0.00999 2.84037 D26 -1.27450 -0.00003 -0.00586 -0.00462 -0.01048 -1.28499 D27 0.74898 -0.00002 -0.00670 -0.00450 -0.01120 0.73778 D28 2.40386 0.00007 0.00532 0.00912 0.01444 2.41830 D29 0.26036 0.00006 0.00471 0.00988 0.01459 0.27495 D30 -1.76990 0.00007 0.00559 0.01027 0.01586 -1.75404 D31 -0.73727 0.00004 0.00708 0.00323 0.01032 -0.72695 D32 -2.88077 0.00002 0.00648 0.00398 0.01047 -2.87030 D33 1.37216 0.00004 0.00736 0.00438 0.01173 1.38389 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -3.14109 -0.00004 0.00188 -0.00629 -0.00440 3.13769 D36 3.14110 0.00004 -0.00188 0.00629 0.00440 -3.13769 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.73728 -0.00004 -0.00708 -0.00323 -0.01032 0.72696 D39 -1.37215 -0.00004 -0.00735 -0.00438 -0.01173 -1.38389 D40 2.88077 -0.00002 -0.00648 -0.00399 -0.01047 2.87030 D41 -2.40385 -0.00007 -0.00532 -0.00912 -0.01444 -2.41829 D42 1.76991 -0.00007 -0.00559 -0.01027 -0.01586 1.75405 D43 -0.26035 -0.00006 -0.00472 -0.00987 -0.01459 -0.27495 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029329 0.001800 NO RMS Displacement 0.007901 0.001200 NO Predicted change in Energy=-6.951442D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060191 0.173719 0.003530 2 1 0 -1.855680 -0.199725 0.674459 3 1 0 -1.326500 -0.181576 -1.011101 4 6 0 -1.063386 1.714400 0.003640 5 1 0 -1.331193 2.068731 -1.010933 6 1 0 -1.860399 2.084446 0.674643 7 6 0 1.446855 1.618070 -0.157443 8 1 0 2.262278 2.215230 -0.549610 9 6 0 0.273801 2.360893 0.410862 10 1 0 0.284444 3.421189 0.097441 11 1 0 0.359895 2.368003 1.518224 12 6 0 1.449626 0.280461 -0.157520 13 1 0 2.267515 -0.313270 -0.549756 14 6 0 0.279656 -0.467279 0.410694 15 1 0 0.365769 -0.474155 1.518056 16 1 0 0.294692 -1.527486 0.097155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105626 0.000000 3 H 1.107534 1.766769 0.000000 4 C 1.540685 2.177522 2.166484 0.000000 5 H 2.166483 2.874287 2.250312 1.107534 0.000000 6 H 2.177522 2.284176 2.874306 1.105626 1.766769 7 C 2.897818 3.860464 3.414522 2.517248 2.940934 8 H 3.938596 4.928279 4.340159 3.408366 3.625923 9 C 2.594068 3.340800 3.323717 1.540082 2.163994 10 H 3.516095 4.245480 4.099259 2.176826 2.380739 11 H 3.020899 3.494845 3.967590 2.178736 3.057120 12 C 2.517243 3.442066 2.940910 2.897824 3.414554 13 H 3.408359 4.302596 3.625896 3.938603 4.340198 14 C 1.540082 2.168137 2.163993 2.594066 3.323734 15 H 2.178737 2.392030 3.057125 3.020880 3.967586 16 H 2.176827 2.592361 2.380750 3.516099 4.099286 6 7 8 9 10 6 H 0.000000 7 C 3.442064 0.000000 8 H 4.302600 1.084117 0.000000 9 C 2.168136 1.500270 2.213089 0.000000 10 H 2.592373 2.160417 2.405170 1.105700 0.000000 11 H 2.392016 2.133481 2.813954 1.110727 1.770175 12 C 3.860456 1.337612 2.134823 2.456383 3.359587 13 H 4.928273 2.134823 2.528506 3.471143 4.277572 14 C 3.340779 2.456382 3.471142 2.828178 3.901068 15 H 3.494798 2.890234 3.886487 3.044969 4.147104 16 H 4.245464 3.359587 4.277573 3.901070 4.948686 11 12 13 14 15 11 H 0.000000 12 C 2.890236 0.000000 13 H 3.886487 1.084117 0.000000 14 C 3.044977 1.500271 2.213090 0.000000 15 H 2.842165 2.133483 2.813960 1.110726 0.000000 16 H 4.147111 2.160418 2.405170 1.105701 1.770175 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 0.770312 -1.214092 -0.176019 2 1 0 1.142045 -2.053092 0.440668 3 1 0 1.125112 -1.413293 -1.206100 4 6 0 -0.770372 -1.214059 -0.176004 5 1 0 -1.125200 -1.413272 -1.206073 6 1 0 -1.142130 -2.053027 0.440711 7 6 0 -0.668772 1.301131 -0.170321 8 1 0 -1.264197 2.142009 -0.507521 9 6 0 -1.414088 0.094541 0.319021 10 1 0 -2.474339 0.128160 0.007075 11 1 0 -1.421088 0.107046 1.429655 12 6 0 0.668840 1.301098 -0.170316 13 1 0 1.264309 2.141946 -0.507511 14 6 0 1.414090 0.094468 0.319028 15 1 0 1.421077 0.106963 1.429662 16 1 0 2.474347 0.128036 0.007095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100471 4.6013659 2.5814633 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 146.4775787792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\product pm6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000316 0.000000 0.000001 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) = -0.177978028634E-02 A.U. after 9 cycles NFock= 8 Conv=0.78D-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 0.000054516 -0.000017274 0.000005689 2 1 -0.000053543 -0.000024837 0.000041368 3 1 0.000003710 -0.000033210 -0.000047544 4 6 0.000054418 0.000017548 0.000005470 5 1 0.000003551 0.000033236 -0.000047480 6 1 -0.000053644 0.000024581 0.000041387 7 6 -0.000029070 -0.000033617 0.000037204 8 1 0.000093209 0.000069420 -0.000041178 9 6 -0.000089226 -0.000154891 -0.000018027 10 1 -0.000029560 0.000153484 -0.000080647 11 1 0.000050098 0.000002734 0.000103226 12 6 -0.000029326 0.000033543 0.000037312 13 1 0.000093533 -0.000069067 -0.000041222 14 6 -0.000089815 0.000154319 -0.000018134 15 1 0.000050081 -0.000002514 0.000103165 16 1 -0.000028933 -0.000153455 -0.000080590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154891 RMS 0.000066697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169758 RMS 0.000041991 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= -7.53D-06 DEPred=-6.95D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 5.0454D-01 1.9481D-01 Trust test= 1.08D+00 RLast= 6.49D-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 0.27301 0.28577 0.30489 Eigenvalues --- 0.32020 0.32468 0.32680 0.32848 0.32889 Eigenvalues --- 0.33011 0.33047 0.33064 0.34502 0.35495 Eigenvalues --- 0.37239 0.56199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.96050374D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06456 -0.00603 -0.05853 Iteration 1 RMS(Cart)= 0.00132483 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 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 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R3 2.91147 0.00006 -0.00003 0.00017 0.00014 2.91161 R4 2.91033 -0.00001 -0.00004 -0.00006 -0.00010 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 -0.00010 2.91024 R8 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R9 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R10 2.52772 0.00005 -0.00003 0.00011 0.00008 2.52780 R11 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R12 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R13 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R14 2.83510 0.00006 -0.00007 0.00021 0.00013 2.83523 R15 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 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 1.91369 A3 1.90174 0.00001 -0.00008 0.00005 -0.00003 1.90171 A4 1.89691 0.00002 -0.00008 0.00005 -0.00002 1.89689 A5 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89400 A6 2.00203 0.00000 0.00026 0.00011 0.00036 2.00240 A7 1.89691 0.00002 -0.00008 0.00005 -0.00002 1.89688 A8 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A9 2.00203 0.00000 0.00026 0.00011 0.00036 2.00240 A10 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A11 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89400 A12 1.90173 0.00001 -0.00008 0.00005 -0.00003 1.90171 A13 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A14 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A15 2.09067 -0.00002 0.00028 0.00008 0.00036 2.09102 A16 1.95075 0.00002 0.00031 0.00020 0.00051 1.95126 A17 1.91341 -0.00004 -0.00007 -0.00047 -0.00055 1.91286 A18 1.91092 0.00003 -0.00004 0.00042 0.00038 1.91130 A19 1.93895 0.00001 -0.00012 -0.00007 -0.00019 1.93876 A20 1.89676 -0.00003 -0.00005 -0.00021 -0.00026 1.89650 A21 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A22 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A23 2.09066 -0.00002 0.00028 0.00008 0.00036 2.09102 A24 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A25 1.95075 0.00002 0.00031 0.00020 0.00051 1.95125 A26 1.91092 0.00003 -0.00004 0.00042 0.00038 1.91130 A27 1.91341 -0.00004 -0.00007 -0.00047 -0.00055 1.91286 A28 1.89676 -0.00003 -0.00005 -0.00021 -0.00026 1.89650 A29 1.93895 0.00001 -0.00012 -0.00007 -0.00019 1.93876 A30 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 D1 -2.01361 -0.00001 0.00012 -0.00005 0.00007 -2.01354 D2 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D3 2.14609 0.00000 0.00002 0.00019 0.00021 2.14630 D4 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D5 2.01366 0.00001 -0.00012 0.00005 -0.00007 2.01359 D6 -2.12346 0.00001 -0.00010 0.00024 0.00014 -2.12332 D7 2.12352 -0.00001 0.00010 -0.00024 -0.00014 2.12338 D8 -2.14604 0.00000 -0.00002 -0.00019 -0.00021 -2.14625 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 -2.84041 0.00000 0.00110 0.00032 0.00142 -2.83899 D11 -0.73781 -0.00001 0.00120 0.00047 0.00167 -0.73614 D12 1.28495 0.00000 0.00110 0.00061 0.00171 1.28666 D13 1.43700 0.00000 0.00119 0.00044 0.00163 1.43863 D14 -2.74359 0.00000 0.00129 0.00059 0.00188 -2.74171 D15 -0.72083 0.00001 0.00119 0.00073 0.00192 -0.71891 D16 -0.68793 0.00000 0.00112 0.00051 0.00163 -0.68630 D17 1.41467 -0.00001 0.00123 0.00066 0.00188 1.41655 D18 -2.84575 0.00000 0.00112 0.00080 0.00192 -2.84383 D19 0.68789 0.00000 -0.00112 -0.00051 -0.00163 0.68626 D20 2.84571 0.00000 -0.00112 -0.00080 -0.00192 2.84379 D21 -1.41471 0.00001 -0.00123 -0.00066 -0.00188 -1.41659 D22 -1.43703 0.00000 -0.00119 -0.00044 -0.00163 -1.43866 D23 0.72079 -0.00001 -0.00119 -0.00073 -0.00192 0.71887 D24 2.74355 0.00000 -0.00129 -0.00059 -0.00189 2.74167 D25 2.84037 0.00000 -0.00110 -0.00032 -0.00142 2.83896 D26 -1.28499 0.00000 -0.00110 -0.00061 -0.00171 -1.28670 D27 0.73778 0.00001 -0.00120 -0.00047 -0.00167 0.73610 D28 2.41830 -0.00001 0.00131 0.00038 0.00169 2.41999 D29 0.27495 0.00002 0.00128 0.00090 0.00218 0.27713 D30 -1.75404 0.00002 0.00142 0.00089 0.00231 -1.75172 D31 -0.72695 0.00000 0.00117 0.00055 0.00173 -0.72522 D32 -2.87030 0.00003 0.00114 0.00107 0.00221 -2.86808 D33 1.38389 0.00003 0.00128 0.00106 0.00235 1.38624 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.13769 0.00001 -0.00015 0.00019 0.00004 3.13773 D36 -3.13769 -0.00001 0.00015 -0.00019 -0.00004 -3.13772 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.72696 0.00000 -0.00117 -0.00055 -0.00173 0.72523 D39 -1.38389 -0.00003 -0.00128 -0.00106 -0.00235 -1.38624 D40 2.87030 -0.00003 -0.00114 -0.00107 -0.00221 2.86809 D41 -2.41829 0.00001 -0.00131 -0.00038 -0.00169 -2.41998 D42 1.75405 -0.00002 -0.00142 -0.00089 -0.00231 1.75174 D43 -0.27495 -0.00002 -0.00128 -0.00090 -0.00218 -0.27713 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005353 0.001800 NO RMS Displacement 0.001325 0.001200 NO Predicted change in Energy=-4.272466D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060350 0.173681 0.003941 2 1 0 -1.855583 -0.199780 0.675361 3 1 0 -1.327280 -0.181615 -1.010617 4 6 0 -1.063545 1.714437 0.004051 5 1 0 -1.331974 2.068768 -1.010449 6 1 0 -1.860302 2.084500 0.675546 7 6 0 1.447164 1.618093 -0.156712 8 1 0 2.263236 2.215212 -0.548121 9 6 0 0.273671 2.361418 0.410213 10 1 0 0.283952 3.421340 0.094608 11 1 0 0.360087 2.370632 1.517688 12 6 0 1.449935 0.280440 -0.156790 13 1 0 2.268473 -0.313249 -0.548267 14 6 0 0.279528 -0.467804 0.410046 15 1 0 0.365972 -0.476783 1.517519 16 1 0 0.294201 -1.527639 0.094323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105746 0.000000 3 H 1.107617 1.766906 0.000000 4 C 1.540760 2.177661 2.166593 0.000000 5 H 2.166592 2.874444 2.250388 1.107617 0.000000 6 H 2.177661 2.284285 2.874463 1.105746 1.766906 7 C 2.898234 3.860718 3.415501 2.517695 2.942038 8 H 3.939397 4.928871 4.341715 3.409273 3.627772 9 C 2.594391 3.341221 3.323977 1.540032 2.163798 10 H 3.516057 4.245868 4.098644 2.176572 2.379458 11 H 3.022527 3.496531 3.969068 2.179086 3.057069 12 C 2.517690 3.442315 2.942013 2.898240 3.415533 13 H 3.409266 4.303252 3.627745 3.939404 4.341755 14 C 1.540031 2.168163 2.163797 2.594388 3.323994 15 H 2.179087 2.391917 3.057074 3.022507 3.969065 16 H 2.176572 2.592757 2.379469 3.516060 4.098672 6 7 8 9 10 6 H 0.000000 7 C 3.442313 0.000000 8 H 4.303256 1.084309 0.000000 9 C 2.168162 1.500341 2.213176 0.000000 10 H 2.592770 2.160538 2.405288 1.105960 0.000000 11 H 2.391903 2.133463 2.813129 1.110879 1.770576 12 C 3.860710 1.337656 2.134934 2.456737 3.359757 13 H 4.928864 2.134934 2.528467 3.471565 4.277706 14 C 3.341200 2.456736 3.471564 2.829227 3.901917 15 H 3.496482 2.891458 3.887585 3.047955 4.150514 16 H 4.245851 3.359758 4.277706 3.901919 4.948990 11 12 13 14 15 11 H 0.000000 12 C 2.891461 0.000000 13 H 3.887586 1.084309 0.000000 14 C 3.047963 1.500341 2.213177 0.000000 15 H 2.847421 2.133465 2.813135 1.110879 0.000000 16 H 4.150521 2.160539 2.405289 1.105960 1.770576 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 0.770349 -1.214301 -0.175549 2 1 0 1.142100 -2.052988 0.441768 3 1 0 1.125150 -1.414278 -1.205569 4 6 0 -0.770410 -1.214268 -0.175534 5 1 0 -1.125238 -1.414257 -1.205542 6 1 0 -1.142185 -2.052922 0.441813 7 6 0 -0.668793 1.301369 -0.169869 8 1 0 -1.264176 2.142795 -0.506392 9 6 0 -1.414612 0.094504 0.318244 10 1 0 -2.474491 0.127862 0.004090 11 1 0 -1.423716 0.107491 1.429010 12 6 0 0.668862 1.301336 -0.169864 13 1 0 1.264291 2.142731 -0.506382 14 6 0 1.414615 0.094431 0.318251 15 1 0 1.423705 0.107407 1.429017 16 1 0 2.474499 0.127736 0.004111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088536 4.6008559 2.5802373 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 146.4656803726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\product pm6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 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) = -0.178023354039E-02 A.U. after 9 cycles NFock= 8 Conv=0.17D-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 0.000037690 0.000025110 0.000008031 2 1 -0.000008983 0.000004281 0.000006928 3 1 -0.000002382 -0.000003568 -0.000015789 4 6 0.000037815 -0.000024917 0.000007953 5 1 -0.000002393 0.000003554 -0.000015730 6 1 -0.000008975 -0.000004317 0.000006949 7 6 -0.000050234 -0.000060845 0.000013098 8 1 0.000024696 0.000017082 -0.000001856 9 6 -0.000017199 -0.000095159 -0.000000572 10 1 -0.000002537 0.000051312 -0.000024197 11 1 0.000019077 -0.000004897 0.000014334 12 6 -0.000050550 0.000060673 0.000013153 13 1 0.000024794 -0.000017001 -0.000001879 14 6 -0.000017544 0.000094964 -0.000000605 15 1 0.000019053 0.000004981 0.000014351 16 1 -0.000002327 -0.000051254 -0.000024170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095159 RMS 0.000030951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067696 RMS 0.000016165 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= -4.53D-07 DEPred=-4.27D-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 0.04596 0.04730 Eigenvalues --- 0.05076 0.05681 0.05790 0.07900 0.08639 Eigenvalues --- 0.08742 0.09218 0.09309 0.09873 0.11806 Eigenvalues --- 0.12417 0.16000 0.16004 0.19602 0.20666 Eigenvalues --- 0.21655 0.27097 0.27428 0.28299 0.30493 Eigenvalues --- 0.31273 0.32468 0.32762 0.32848 0.32943 Eigenvalues --- 0.32970 0.33011 0.33064 0.34539 0.35495 Eigenvalues --- 0.35965 0.58166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.32539671D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14570 -0.08974 -0.14306 0.08711 Iteration 1 RMS(Cart)= 0.00016674 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 2.09316 R3 2.91161 -0.00005 -0.00004 -0.00012 -0.00016 2.91145 R4 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 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 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R8 2.04905 0.00003 0.00008 0.00004 0.00012 2.04917 R9 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R10 2.52780 -0.00007 -0.00003 -0.00008 -0.00011 2.52769 R11 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R12 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 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 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R16 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 A1 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A2 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A3 1.90171 0.00001 0.00002 0.00002 0.00004 1.90175 A4 1.89689 0.00000 0.00001 0.00000 0.00000 1.89689 A5 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A6 2.00240 -0.00001 0.00000 0.00000 0.00001 2.00241 A7 1.89688 0.00000 0.00001 0.00000 0.00000 1.89689 A8 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A9 2.00240 -0.00001 0.00000 0.00000 0.00001 2.00241 A10 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A11 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A12 1.90171 0.00001 0.00002 0.00002 0.00004 1.90175 A13 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04004 A14 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15211 A15 2.09102 0.00000 0.00000 0.00000 0.00000 2.09103 A16 1.95126 0.00001 0.00004 0.00004 0.00008 1.95134 A17 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A18 1.91130 0.00001 0.00011 0.00008 0.00018 1.91148 A19 1.93876 0.00000 -0.00005 0.00000 -0.00005 1.93870 A20 1.89650 -0.00001 -0.00003 -0.00014 -0.00017 1.89633 A21 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A22 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15211 A23 2.09102 0.00000 0.00000 0.00000 0.00000 2.09102 A24 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04004 A25 1.95125 0.00001 0.00004 0.00004 0.00008 1.95134 A26 1.91130 0.00001 0.00011 0.00008 0.00018 1.91148 A27 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A28 1.89650 -0.00001 -0.00003 -0.00014 -0.00017 1.89633 A29 1.93876 0.00000 -0.00005 0.00000 -0.00005 1.93870 A30 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 D1 -2.01354 0.00000 -0.00001 0.00001 0.00000 -2.01354 D2 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D3 2.14630 0.00000 0.00000 0.00001 0.00001 2.14631 D4 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D5 2.01359 0.00000 0.00001 -0.00001 0.00000 2.01359 D6 -2.12332 0.00000 0.00001 0.00001 0.00001 -2.12331 D7 2.12338 0.00000 -0.00001 0.00000 -0.00001 2.12337 D8 -2.14625 0.00000 0.00000 -0.00001 -0.00001 -2.14626 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 -2.83899 0.00000 0.00009 0.00006 0.00016 -2.83883 D11 -0.73614 0.00000 0.00016 -0.00003 0.00013 -0.73601 D12 1.28666 0.00001 0.00021 0.00004 0.00025 1.28692 D13 1.43863 0.00000 0.00007 0.00004 0.00011 1.43874 D14 -2.74171 -0.00001 0.00013 -0.00005 0.00008 -2.74163 D15 -0.71891 0.00000 0.00019 0.00002 0.00021 -0.71870 D16 -0.68630 -0.00001 0.00007 0.00004 0.00011 -0.68619 D17 1.41655 -0.00001 0.00013 -0.00005 0.00008 1.41663 D18 -2.84383 0.00000 0.00019 0.00002 0.00021 -2.84362 D19 0.68626 0.00001 -0.00007 -0.00005 -0.00011 0.68615 D20 2.84379 0.00000 -0.00019 -0.00003 -0.00021 2.84358 D21 -1.41659 0.00001 -0.00013 0.00005 -0.00008 -1.41667 D22 -1.43866 0.00000 -0.00007 -0.00004 -0.00011 -1.43878 D23 0.71887 0.00000 -0.00019 -0.00002 -0.00021 0.71866 D24 2.74167 0.00001 -0.00013 0.00005 -0.00008 2.74159 D25 2.83896 0.00000 -0.00010 -0.00007 -0.00016 2.83880 D26 -1.28670 -0.00001 -0.00021 -0.00004 -0.00026 -1.28695 D27 0.73610 0.00000 -0.00016 0.00003 -0.00013 0.73598 D28 2.41999 0.00000 0.00049 -0.00013 0.00036 2.42035 D29 0.27713 0.00000 0.00063 -0.00014 0.00049 0.27762 D30 -1.75172 0.00001 0.00063 -0.00010 0.00053 -1.75120 D31 -0.72522 -0.00001 0.00008 0.00005 0.00013 -0.72510 D32 -2.86808 0.00000 0.00022 0.00004 0.00026 -2.86782 D33 1.38624 0.00000 0.00022 0.00008 0.00030 1.38654 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.13773 -0.00001 -0.00044 0.00020 -0.00024 3.13748 D36 -3.13772 0.00001 0.00044 -0.00020 0.00024 -3.13748 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.72523 0.00001 -0.00008 -0.00005 -0.00013 0.72510 D39 -1.38624 0.00000 -0.00022 -0.00008 -0.00030 -1.38653 D40 2.86809 0.00000 -0.00022 -0.00004 -0.00026 2.86783 D41 -2.41998 0.00000 -0.00049 0.00013 -0.00036 -2.42034 D42 1.75174 -0.00001 -0.00063 0.00010 -0.00052 1.75121 D43 -0.27713 0.00000 -0.00063 0.00014 -0.00049 -0.27762 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000688 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-4.677103D-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(1,14) 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(4,9) 1.54 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0843 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5003 -DE/DX = 0.0 ! ! R10 R(7,12) 1.3377 -DE/DX = -0.0001 ! ! R11 R(9,10) 1.106 -DE/DX = 0.0001 ! ! R12 R(9,11) 1.1109 -DE/DX = 0.0 ! ! 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) 105.9343 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6461 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.9599 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6835 -DE/DX = 0.0 ! ! A5 A(3,1,14) 108.518 -DE/DX = 0.0 ! ! A6 A(4,1,14) 114.7288 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.6835 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6461 -DE/DX = 0.0 ! ! A9 A(1,4,9) 114.729 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9343 -DE/DX = 0.0 ! ! A11 A(5,4,9) 108.518 -DE/DX = 0.0 ! ! A12 A(6,4,9) 108.9599 -DE/DX = 0.0 ! ! A13 A(8,7,9) 116.8868 -DE/DX = 0.0 ! ! A14 A(8,7,12) 123.306 -DE/DX = 0.0 ! ! A15 A(9,7,12) 119.8069 -DE/DX = 0.0 ! ! A16 A(4,9,7) 111.799 -DE/DX = 0.0 ! ! A17 A(4,9,10) 109.5987 -DE/DX = 0.0 ! ! A18 A(4,9,11) 109.5092 -DE/DX = 0.0 ! ! A19 A(7,9,10) 111.0826 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.6612 -DE/DX = 0.0 ! ! A21 A(10,9,11) 106.0109 -DE/DX = 0.0 ! ! A22 A(7,12,13) 123.306 -DE/DX = 0.0 ! ! A23 A(7,12,14) 119.8068 -DE/DX = 0.0 ! ! A24 A(13,12,14) 116.8868 -DE/DX = 0.0 ! ! A25 A(1,14,12) 111.7986 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.5093 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.5988 -DE/DX = 0.0 ! ! A28 A(12,14,15) 108.6613 -DE/DX = 0.0 ! ! A29 A(12,14,16) 111.0826 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.0109 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -115.3671 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0015 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 122.9739 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0016 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 115.3702 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) -121.6574 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 121.6605 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -122.9709 -DE/DX = 0.0 ! ! D9 D(14,1,4,9) 0.0015 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) -162.6623 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -42.1777 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) 73.7202 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) 82.4271 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -157.0883 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) -41.1903 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) -39.322 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 81.1626 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -162.9395 -DE/DX = 0.0 ! ! D19 D(1,4,9,7) 39.3198 -DE/DX = 0.0 ! ! D20 D(1,4,9,10) 162.9374 -DE/DX = 0.0 ! ! D21 D(1,4,9,11) -81.1648 -DE/DX = 0.0 ! ! D22 D(5,4,9,7) -82.4294 -DE/DX = 0.0 ! ! D23 D(5,4,9,10) 41.1882 -DE/DX = 0.0 ! ! D24 D(5,4,9,11) 157.086 -DE/DX = 0.0 ! ! D25 D(6,4,9,7) 162.6601 -DE/DX = 0.0 ! ! D26 D(6,4,9,10) -73.7223 -DE/DX = 0.0 ! ! D27 D(6,4,9,11) 42.1756 -DE/DX = 0.0 ! ! D28 D(8,7,9,4) 138.6554 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) 15.8785 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) -100.3664 -DE/DX = 0.0 ! ! D31 D(12,7,9,4) -41.5523 -DE/DX = 0.0 ! ! D32 D(12,7,9,10) -164.3291 -DE/DX = 0.0 ! ! D33 D(12,7,9,11) 79.4259 -DE/DX = 0.0 ! ! D34 D(8,7,12,13) 0.0 -DE/DX = 0.0 ! ! D35 D(8,7,12,14) 179.7785 -DE/DX = 0.0 ! ! D36 D(9,7,12,13) -179.7783 -DE/DX = 0.0 ! ! D37 D(9,7,12,14) 0.0002 -DE/DX = 0.0 ! ! D38 D(7,12,14,1) 41.5527 -DE/DX = 0.0 ! ! D39 D(7,12,14,15) -79.4254 -DE/DX = 0.0 ! ! D40 D(7,12,14,16) 164.3294 -DE/DX = 0.0 ! ! D41 D(13,12,14,1) -138.6548 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) 100.367 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) -15.8781 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060350 0.173681 0.003941 2 1 0 -1.855583 -0.199780 0.675361 3 1 0 -1.327280 -0.181615 -1.010617 4 6 0 -1.063545 1.714437 0.004051 5 1 0 -1.331974 2.068768 -1.010449 6 1 0 -1.860302 2.084500 0.675546 7 6 0 1.447164 1.618093 -0.156712 8 1 0 2.263236 2.215212 -0.548121 9 6 0 0.273671 2.361418 0.410213 10 1 0 0.283952 3.421340 0.094608 11 1 0 0.360087 2.370632 1.517688 12 6 0 1.449935 0.280440 -0.156790 13 1 0 2.268473 -0.313249 -0.548267 14 6 0 0.279528 -0.467804 0.410046 15 1 0 0.365972 -0.476783 1.517519 16 1 0 0.294201 -1.527639 0.094323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105746 0.000000 3 H 1.107617 1.766906 0.000000 4 C 1.540760 2.177661 2.166593 0.000000 5 H 2.166592 2.874444 2.250388 1.107617 0.000000 6 H 2.177661 2.284285 2.874463 1.105746 1.766906 7 C 2.898234 3.860718 3.415501 2.517695 2.942038 8 H 3.939397 4.928871 4.341715 3.409273 3.627772 9 C 2.594391 3.341221 3.323977 1.540032 2.163798 10 H 3.516057 4.245868 4.098644 2.176572 2.379458 11 H 3.022527 3.496531 3.969068 2.179086 3.057069 12 C 2.517690 3.442315 2.942013 2.898240 3.415533 13 H 3.409266 4.303252 3.627745 3.939404 4.341755 14 C 1.540031 2.168163 2.163797 2.594388 3.323994 15 H 2.179087 2.391917 3.057074 3.022507 3.969065 16 H 2.176572 2.592757 2.379469 3.516060 4.098672 6 7 8 9 10 6 H 0.000000 7 C 3.442313 0.000000 8 H 4.303256 1.084309 0.000000 9 C 2.168162 1.500341 2.213176 0.000000 10 H 2.592770 2.160538 2.405288 1.105960 0.000000 11 H 2.391903 2.133463 2.813129 1.110879 1.770576 12 C 3.860710 1.337656 2.134934 2.456737 3.359757 13 H 4.928864 2.134934 2.528467 3.471565 4.277706 14 C 3.341200 2.456736 3.471564 2.829227 3.901917 15 H 3.496482 2.891458 3.887585 3.047955 4.150514 16 H 4.245851 3.359758 4.277706 3.901919 4.948990 11 12 13 14 15 11 H 0.000000 12 C 2.891461 0.000000 13 H 3.887586 1.084309 0.000000 14 C 3.047963 1.500341 2.213177 0.000000 15 H 2.847421 2.133465 2.813135 1.110879 0.000000 16 H 4.150521 2.160539 2.405289 1.105960 1.770576 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 0.770349 -1.214301 -0.175549 2 1 0 1.142100 -2.052988 0.441768 3 1 0 1.125150 -1.414278 -1.205569 4 6 0 -0.770410 -1.214268 -0.175534 5 1 0 -1.125238 -1.414257 -1.205542 6 1 0 -1.142185 -2.052922 0.441813 7 6 0 -0.668793 1.301369 -0.169869 8 1 0 -1.264176 2.142795 -0.506392 9 6 0 -1.414612 0.094504 0.318244 10 1 0 -2.474491 0.127862 0.004090 11 1 0 -1.423716 0.107491 1.429010 12 6 0 0.668862 1.301336 -0.169864 13 1 0 1.264291 2.142731 -0.506382 14 6 0 1.414615 0.094431 0.318251 15 1 0 1.423705 0.107407 1.429017 16 1 0 2.474499 0.127736 0.004111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088536 4.6008559 2.5802373 ********************************************************************** 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 0.35636 -0.24376 -0.38381 -0.19728 0.34951 2 1PX -0.04847 -0.14709 0.07131 0.14549 0.18697 3 1PY 0.07674 -0.07745 0.06882 0.15983 -0.06298 4 1PZ 0.02014 -0.02737 0.00587 0.09191 -0.00554 5 2 H 1S 0.13565 -0.11428 -0.18867 -0.10174 0.22130 6 3 H 1S 0.14210 -0.11448 -0.17206 -0.12809 0.20122 7 4 C 1S 0.35636 0.24377 -0.38381 -0.19728 -0.34951 8 1PX 0.04847 -0.14708 -0.07131 -0.14549 0.18698 9 1PY 0.07674 0.07745 0.06883 0.15984 0.06297 10 1PZ 0.02013 0.02737 0.00587 0.09191 0.00554 11 5 H 1S 0.14210 0.11448 -0.17206 -0.12809 -0.20122 12 6 H 1S 0.13565 0.11429 -0.18866 -0.10174 -0.22130 13 7 C 1S 0.35188 0.19879 0.43324 -0.20258 0.28111 14 1PX 0.07194 -0.15575 0.13511 -0.20383 -0.20604 15 1PY -0.09513 -0.07842 0.05040 -0.16644 0.01370 16 1PZ 0.02966 0.02936 0.00071 0.09573 0.01262 17 8 H 1S 0.10934 0.10021 0.18334 -0.11820 0.20147 18 9 C 1S 0.35646 0.46430 0.01534 0.36646 0.07363 19 1PX 0.09267 -0.02195 0.02418 -0.11416 -0.00737 20 1PY -0.00582 -0.00880 0.18617 0.01412 0.27943 21 1PZ -0.03727 -0.02467 -0.00129 0.08373 0.01300 22 10 H 1S 0.12784 0.22542 -0.00167 0.21368 0.04001 23 11 H 1S 0.14654 0.19401 0.00660 0.21340 0.04099 24 12 C 1S 0.35188 -0.19880 0.43324 -0.20258 -0.28111 25 1PX -0.07194 -0.15574 -0.13511 0.20382 -0.20604 26 1PY -0.09512 0.07842 0.05041 -0.16645 -0.01369 27 1PZ 0.02966 -0.02936 0.00071 0.09573 -0.01262 28 13 H 1S 0.10934 -0.10022 0.18334 -0.11820 -0.20148 29 14 C 1S 0.35647 -0.46430 0.01533 0.36646 -0.07363 30 1PX -0.09267 -0.02195 -0.02417 0.11416 -0.00738 31 1PY -0.00581 0.00880 0.18618 0.01411 -0.27943 32 1PZ -0.03727 0.02468 -0.00129 0.08373 -0.01300 33 15 H 1S 0.14654 -0.19401 0.00660 0.21340 -0.04099 34 16 H 1S 0.12784 -0.22542 -0.00167 0.21368 -0.04001 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 -0.00171 0.00426 -0.00725 0.05838 2 1PX 0.07746 0.16895 -0.01287 -0.28528 0.00063 3 1PY -0.10951 -0.16954 -0.20870 -0.24022 -0.13720 4 1PZ -0.11183 -0.10106 0.38363 -0.16278 0.22344 5 2 H 1S 0.11732 0.08625 0.25483 -0.00691 0.20354 6 3 H 1S 0.18236 0.12094 -0.21740 0.07188 -0.10557 7 4 C 1S -0.18457 -0.00171 0.00425 -0.00725 -0.05839 8 1PX 0.07745 -0.16896 0.01287 0.28526 0.00062 9 1PY 0.10951 -0.16954 -0.20869 -0.24023 0.13719 10 1PZ 0.11180 -0.10107 0.38364 -0.16279 -0.22344 11 5 H 1S -0.18235 0.12095 -0.21741 0.07189 0.10557 12 6 H 1S -0.11732 0.08625 0.25482 -0.00692 -0.20354 13 7 C 1S -0.26386 0.02197 0.01147 0.01729 -0.08312 14 1PX 0.17546 -0.23104 0.07574 -0.28007 0.03436 15 1PY -0.11921 0.29526 0.19253 -0.08329 -0.07500 16 1PZ 0.07906 -0.13941 0.07342 0.21880 -0.04504 17 8 H 1S -0.27119 0.27294 0.06108 0.02866 -0.09395 18 9 C 1S 0.21255 0.02340 -0.01945 -0.01641 0.03688 19 1PX -0.12826 -0.33688 -0.01082 0.03943 -0.25711 20 1PY -0.06617 0.00963 -0.06071 0.39728 -0.00596 21 1PZ 0.22484 -0.06067 0.30977 0.14627 -0.37336 22 10 H 1S 0.13702 0.23883 -0.06265 -0.05718 0.28495 23 11 H 1S 0.24222 -0.02477 0.20192 0.10220 -0.25021 24 12 C 1S 0.26386 0.02195 0.01148 0.01730 0.08312 25 1PX 0.17548 0.23105 -0.07572 0.28007 0.03433 26 1PY 0.11920 0.29524 0.19254 -0.08330 0.07500 27 1PZ -0.07907 -0.13941 0.07341 0.21881 0.04503 28 13 H 1S 0.27120 0.27292 0.06109 0.02867 0.09395 29 14 C 1S -0.21254 0.02341 -0.01946 -0.01641 -0.03688 30 1PX -0.12824 0.33689 0.01081 -0.03942 -0.25711 31 1PY 0.06618 0.00961 -0.06072 0.39728 0.00595 32 1PZ -0.22486 -0.06066 0.30975 0.14629 0.37336 33 15 H 1S -0.24224 -0.02476 0.20190 0.10221 0.25022 34 16 H 1S -0.13701 0.23884 -0.06265 -0.05719 -0.28494 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 0.07631 -0.04094 0.02847 0.00110 -0.01845 2 1PX -0.29984 0.00483 -0.10522 0.02827 0.44148 3 1PY 0.24701 -0.27682 0.20710 0.24333 0.03267 4 1PZ 0.19556 0.04923 -0.25164 0.34973 -0.02808 5 2 H 1S -0.09556 0.16304 -0.24676 0.01676 0.08097 6 3 H 1S -0.20168 -0.01625 0.14496 -0.29552 0.12438 7 4 C 1S 0.07631 0.04095 0.02847 -0.00109 -0.01845 8 1PX 0.29986 0.00485 0.10523 0.02831 -0.44147 9 1PY 0.24700 0.27682 0.20709 -0.24334 0.03266 10 1PZ 0.19555 -0.04923 -0.25164 -0.34973 -0.02812 11 5 H 1S -0.20169 0.01625 0.14495 0.29551 0.12443 12 6 H 1S -0.09556 -0.16305 -0.24675 -0.01678 0.08097 13 7 C 1S -0.02870 0.03643 -0.06265 -0.01258 0.01288 14 1PX -0.34774 0.00349 0.09859 0.00107 -0.26340 15 1PY 0.10839 -0.27832 0.28675 -0.15491 0.01532 16 1PZ -0.15629 0.08457 0.05330 0.12726 0.08853 17 8 H 1S 0.23084 -0.17449 0.07922 -0.14814 0.12157 18 9 C 1S 0.01329 0.09728 0.00589 -0.02358 -0.00279 19 1PX 0.13169 0.43203 0.00080 -0.02634 0.32955 20 1PY -0.06226 0.00540 -0.17509 0.34462 -0.03018 21 1PZ -0.11135 -0.13577 0.31438 0.17281 0.03552 22 10 H 1S -0.06472 -0.24174 -0.06887 -0.02357 -0.27713 23 11 H 1S -0.07750 -0.05464 0.24649 0.13166 0.02975 24 12 C 1S -0.02870 -0.03643 -0.06265 0.01257 0.01288 25 1PX 0.34775 0.00350 -0.09858 0.00104 0.26340 26 1PY 0.10838 0.27832 0.28674 0.15491 0.01533 27 1PZ -0.15629 -0.08457 0.05330 -0.12727 0.08852 28 13 H 1S 0.23084 0.17450 0.07921 0.14812 0.12159 29 14 C 1S 0.01328 -0.09728 0.00589 0.02358 -0.00279 30 1PX -0.13170 0.43203 -0.00081 -0.02631 -0.32956 31 1PY -0.06226 -0.00543 -0.17508 -0.34462 -0.03021 32 1PZ -0.11134 0.13577 0.31437 -0.17281 0.03551 33 15 H 1S -0.07749 0.05464 0.24649 -0.13166 0.02974 34 16 H 1S -0.06474 0.24175 -0.06886 0.02360 -0.27713 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 0.00985 0.05004 -0.03815 0.11921 -0.14090 2 1PX 0.01349 0.00330 -0.05052 0.10689 0.59158 3 1PY 0.24076 0.10044 -0.07814 0.34717 0.08199 4 1PZ -0.27835 0.05949 -0.03008 0.12198 0.02992 5 2 H 1S -0.28519 -0.01136 0.01892 0.11494 -0.07039 6 3 H 1S 0.19561 -0.04040 0.00772 0.07914 -0.05659 7 4 C 1S -0.00985 0.05004 0.03814 0.11921 0.14090 8 1PX 0.01348 -0.00329 -0.05051 -0.10686 0.59158 9 1PY -0.24076 0.10044 0.07814 0.34718 -0.08203 10 1PZ 0.27835 0.05949 0.03008 0.12197 -0.02993 11 5 H 1S -0.19560 -0.04041 -0.00772 0.07914 0.05659 12 6 H 1S 0.28519 -0.01136 -0.01892 0.11494 0.07039 13 7 C 1S 0.01651 0.00419 0.00475 -0.08014 -0.05219 14 1PX -0.02388 0.01125 -0.00156 0.07913 0.13543 15 1PY -0.25937 0.22783 0.25099 0.19628 0.09413 16 1PZ 0.08384 0.59320 0.64115 -0.10658 0.01804 17 8 H 1S -0.18530 -0.01127 -0.00541 -0.13016 0.07465 18 9 C 1S 0.01460 -0.00831 -0.01452 -0.06337 0.08409 19 1PX -0.01001 -0.04317 -0.01589 -0.05867 0.19136 20 1PY 0.24045 -0.04444 0.01454 0.47983 -0.04926 21 1PZ -0.20880 -0.18216 -0.00403 0.04523 -0.08195 22 10 H 1S 0.07313 0.08339 0.03463 -0.01504 0.15981 23 11 H 1S -0.16773 -0.18435 -0.11202 -0.00162 0.01460 24 12 C 1S -0.01651 0.00419 -0.00475 -0.08014 0.05218 25 1PX -0.02387 -0.01124 -0.00157 -0.07912 0.13542 26 1PY 0.25937 0.22783 -0.25099 0.19628 -0.09413 27 1PZ -0.08384 0.59320 -0.64115 -0.10658 -0.01804 28 13 H 1S 0.18530 -0.01127 0.00541 -0.13016 -0.07465 29 14 C 1S -0.01460 -0.00831 0.01452 -0.06337 -0.08409 30 1PX -0.01002 0.04316 -0.01589 0.05870 0.19136 31 1PY -0.24045 -0.04444 -0.01454 0.47983 0.04924 32 1PZ 0.20880 -0.18216 0.00403 0.04523 0.08194 33 15 H 1S 0.16774 -0.18435 0.11202 -0.00162 -0.01459 34 16 H 1S -0.07313 0.08339 -0.03463 -0.01504 -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 -0.09817 -0.15221 0.24524 -0.02919 0.03626 2 1PX -0.05663 -0.06124 -0.24282 -0.00050 -0.10910 3 1PY -0.18628 -0.31368 0.23913 -0.16199 0.06182 4 1PZ -0.13518 -0.10171 0.15189 0.33702 -0.16185 5 2 H 1S 0.04914 -0.06289 -0.02737 -0.31436 0.15303 6 3 H 1S -0.09944 -0.00930 0.09240 0.34285 -0.14567 7 4 C 1S -0.09818 0.15221 -0.24524 -0.02919 -0.03626 8 1PX 0.05661 -0.06123 -0.24283 0.00050 -0.10909 9 1PY -0.18629 0.31369 -0.23912 -0.16197 -0.06180 10 1PZ -0.13518 0.10170 -0.15187 0.33704 0.16183 11 5 H 1S -0.09944 0.00929 -0.09238 0.34286 0.14565 12 6 H 1S 0.04914 0.06289 0.02736 -0.31437 -0.15301 13 7 C 1S -0.17019 -0.15861 -0.07399 -0.05218 0.11731 14 1PX 0.12876 0.20208 0.29184 0.03368 0.18293 15 1PY 0.31409 0.19913 0.14505 0.05137 -0.09997 16 1PZ -0.09557 -0.13981 0.00372 -0.03646 -0.03567 17 8 H 1S -0.08693 0.05462 0.13785 0.00770 0.06895 18 9 C 1S 0.24775 -0.01601 0.17358 0.05480 -0.03044 19 1PX 0.31418 0.02034 0.25494 0.20016 0.20703 20 1PY 0.08671 0.48036 -0.00033 0.04200 -0.00589 21 1PZ -0.27827 -0.00226 -0.22548 0.12363 0.31969 22 10 H 1S 0.03525 0.02094 0.04014 0.19861 0.32309 23 11 H 1S 0.12122 0.01618 0.11439 -0.18842 -0.31383 24 12 C 1S -0.17019 0.15860 0.07398 -0.05219 -0.11731 25 1PX -0.12875 0.20207 0.29183 -0.03368 0.18293 26 1PY 0.31411 -0.19913 -0.14506 0.05138 0.09995 27 1PZ -0.09557 0.13981 -0.00372 -0.03646 0.03567 28 13 H 1S -0.08693 -0.05463 -0.13785 0.00771 -0.06894 29 14 C 1S 0.24775 0.01601 -0.17358 0.05480 0.03043 30 1PX -0.31418 0.02031 0.25493 -0.20016 0.20703 31 1PY 0.08673 -0.48036 0.00032 0.04201 0.00588 32 1PZ -0.27828 0.00225 0.22548 0.12361 -0.31968 33 15 H 1S 0.12122 -0.01618 -0.11440 -0.18840 0.31383 34 16 H 1S 0.03525 -0.02094 -0.04013 0.19860 -0.32309 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 -0.01245 -0.12959 0.06862 0.09920 2 1PX -0.02652 -0.01264 -0.06038 0.00898 0.04591 3 1PY 0.12487 -0.17354 0.07158 -0.15212 -0.06954 4 1PZ -0.17996 0.21391 0.14209 0.31282 -0.00798 5 2 H 1S 0.26099 -0.21138 0.06135 -0.31464 -0.10105 6 3 H 1S -0.08797 0.18172 0.21463 0.19458 -0.07927 7 4 C 1S -0.08496 0.01246 -0.12955 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0.00650 0.08265 -0.03356 0.03355 28 13 H 1S 0.22089 0.20355 0.29555 -0.22709 0.35013 29 14 C 1S -0.05936 0.23094 -0.20975 -0.09363 0.27066 30 1PX -0.24831 0.01786 -0.00728 0.01983 0.14894 31 1PY 0.01101 0.05743 0.02106 0.02100 0.12621 32 1PZ 0.23837 -0.01999 -0.26784 -0.20198 0.03088 33 15 H 1S -0.21070 -0.13316 0.35590 0.24269 -0.18346 34 16 H 1S 0.34546 -0.18183 0.05345 -0.00968 -0.27929 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S 0.10522 0.34450 0.38809 0.08179 2 1PX 0.07539 0.21054 0.03848 -0.04317 3 1PY -0.08588 -0.10838 -0.14610 -0.10584 4 1PZ -0.10471 -0.04378 -0.09331 -0.09959 5 2 H 1S -0.08582 -0.29998 -0.29651 -0.04664 6 3 H 1S -0.18618 -0.30679 -0.35074 -0.12045 7 4 C 1S -0.10522 0.34451 -0.38808 -0.08178 8 1PX 0.07539 -0.21055 0.03848 -0.04316 9 1PY 0.08588 -0.10838 0.14610 0.10584 10 1PZ 0.10471 -0.04377 0.09330 0.09959 11 5 H 1S 0.18618 -0.30679 0.35073 0.12045 12 6 H 1S 0.08582 -0.30000 0.29650 0.04664 13 7 C 1S 0.15731 -0.03326 0.01342 -0.18141 14 1PX 0.37827 0.02145 -0.12908 -0.11794 15 1PY -0.23056 -0.04787 0.17775 -0.23113 16 1PZ 0.10214 0.00959 -0.05942 0.11381 17 8 H 1S 0.24736 0.06084 -0.19734 0.23397 18 9 C 1S 0.05618 -0.21846 0.07616 -0.33556 19 1PX -0.25473 0.09334 0.07602 0.11380 20 1PY -0.03703 0.10029 -0.04182 -0.02317 21 1PZ -0.04038 -0.02429 -0.00441 -0.12160 22 10 H 1S -0.24335 0.19989 0.00378 0.24023 23 11 H 1S -0.00139 0.15658 -0.05146 0.29516 24 12 C 1S -0.15731 -0.03327 -0.01342 0.18141 25 1PX 0.37828 -0.02144 -0.12910 -0.11793 26 1PY 0.23054 -0.04786 -0.17775 0.23114 27 1PZ -0.10214 0.00959 0.05942 -0.11381 28 13 H 1S -0.24736 0.06083 0.19734 -0.23398 29 14 C 1S -0.05617 -0.21846 -0.07616 0.33556 30 1PX -0.25473 -0.09334 0.07603 0.11380 31 1PY 0.03704 0.10029 0.04183 0.02316 32 1PZ 0.04038 -0.02429 0.00441 0.12160 33 15 H 1S 0.00138 0.15658 0.05146 -0.29516 34 16 H 1S 0.24334 0.19990 -0.00378 -0.24023 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08719 2 1PX 0.02005 0.99637 3 1PY -0.03534 -0.02850 1.03164 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0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 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 0.87182 7 4 C 1S 0.00000 1.08719 8 1PX 0.00000 0.00000 0.99637 9 1PY 0.00000 0.00000 0.00000 1.03164 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.12819 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 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 0.87183 12 6 H 1S 0.00000 0.87780 13 7 C 1S 0.00000 0.00000 1.11047 14 1PX 0.00000 0.00000 0.00000 1.00388 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02297 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 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 1.01883 17 8 H 1S 0.00000 0.86557 18 9 C 1S 0.00000 0.00000 1.08169 19 1PX 0.00000 0.00000 0.00000 1.07142 20 1PY 0.00000 0.00000 0.00000 0.00000 0.98622 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 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 1PZ 1.11546 22 10 H 1S 0.00000 0.87131 23 11 H 1S 0.00000 0.00000 0.85915 24 12 C 1S 0.00000 0.00000 0.00000 1.11047 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00389 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 1.02297 27 1PZ 0.00000 1.01883 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 0.98622 32 1PZ 0.00000 1.11546 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 0.99637 3 1PY 1.03164 4 1PZ 1.12819 5 2 H 1S 0.87780 6 3 H 1S 0.87182 7 4 C 1S 1.08719 8 1PX 0.99637 9 1PY 1.03164 10 1PZ 1.12819 11 5 H 1S 0.87183 12 6 H 1S 0.87780 13 7 C 1S 1.11047 14 1PX 1.00388 15 1PY 1.02297 16 1PZ 1.01883 17 8 H 1S 0.86557 18 9 C 1S 1.08169 19 1PX 1.07142 20 1PY 0.98622 21 1PZ 1.11546 22 10 H 1S 0.87131 23 11 H 1S 0.85915 24 12 C 1S 1.11047 25 1PX 1.00389 26 1PY 1.02297 27 1PZ 1.01883 28 13 H 1S 0.86557 29 14 C 1S 1.08169 30 1PX 1.07143 31 1PY 0.98622 32 1PZ 1.11546 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 4.243392 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 0.871825 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243392 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871825 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877796 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 4.156158 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865572 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.254794 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871310 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859153 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156158 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 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 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 0.859152 0.000000 16 H 0.000000 0.000000 0.000000 0.871310 Mulliken charges: 1 1 C -0.243392 2 H 0.122204 3 H 0.128175 4 C -0.243392 5 H 0.128175 6 H 0.122204 7 C -0.156158 8 H 0.134428 9 C -0.254794 10 H 0.128690 11 H 0.140847 12 C -0.156158 13 H 0.134428 14 C -0.254794 15 H 0.140848 16 H 0.128690 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006987 4 C 0.006986 7 C -0.021730 9 C 0.014743 12 C -0.021730 14 C 0.014744 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656803726D+02 E-N=-2.509985934808D+02 KE=-2.116451060922D+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 -0.660291 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 -0.175084 32 V 0.240770 -0.235250 33 V 0.242219 -0.233325 34 V 0.247343 -0.211120 Total kinetic energy from orbitals=-2.116451060922D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C6H10|GCF14|27-Feb-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-1.0603500458,0.1736808825,0.0039405 276|H,-1.855583248,-0.19977968,0.6753613395|H,-1.3272801161,-0.1816153 461,-1.0106173909|C,-1.0635448349,1.7144371245,0.004051059|H,-1.331974 3765,2.0687678301,-1.0104489603|H,-1.8603019873,2.0845002067,0.6755463 774|C,1.4471641436,1.618092724,-0.1567118311|H,2.2632358772,2.21521242 83,-0.5481208366|C,0.2736709843,2.3614176874,0.4102134592|H,0.28395216 91,3.4213399398,0.0946084428|H,0.3600872673,2.3706322289,1.5176876501| C,1.4499347117,0.2804399859,-0.1567895868|H,2.2684725307,-0.3132490206 ,-0.5482673158|C,0.2795278894,-0.4678035227,0.410045698|H,0.3659719494 ,-0.4767826268,1.5175194292|H,0.2942011259,-1.5276390818,0.0943229387| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=1.701e-009|RMSF =3.095e-005|Dipole=-0.1779316,-0.0003723,0.0979117|PG=C01 [X(C6H10)]|| @ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 27 17:10:46 2017. 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: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\product pm6 min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0603500458,0.1736808825,0.0039405276 H,0,-1.855583248,-0.19977968,0.6753613395 H,0,-1.3272801161,-0.1816153461,-1.0106173909 C,0,-1.0635448349,1.7144371245,0.004051059 H,0,-1.3319743765,2.0687678301,-1.0104489603 H,0,-1.8603019873,2.0845002067,0.6755463774 C,0,1.4471641436,1.618092724,-0.1567118311 H,0,2.2632358772,2.2152124283,-0.5481208366 C,0,0.2736709843,2.3614176874,0.4102134592 H,0,0.2839521691,3.4213399398,0.0946084428 H,0,0.3600872673,2.3706322289,1.5176876501 C,0,1.4499347117,0.2804399859,-0.1567895868 H,0,2.2684725307,-0.3132490206,-0.5482673158 C,0,0.2795278894,-0.4678035227,0.410045698 H,0,0.3659719494,-0.4767826268,1.5175194292 H,0,0.2942011259,-1.5276390818,0.0943229387 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(1,14) 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(4,9) 1.54 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0843 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5003 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.3377 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.106 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.1109 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) 105.9343 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.6461 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 108.9599 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6835 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 108.518 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 114.7288 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 108.6835 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.6461 calculate D2E/DX2 analytically ! ! A9 A(1,4,9) 114.729 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 105.9343 calculate D2E/DX2 analytically ! ! A11 A(5,4,9) 108.518 calculate D2E/DX2 analytically ! ! A12 A(6,4,9) 108.9599 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 116.8868 calculate D2E/DX2 analytically ! ! A14 A(8,7,12) 123.306 calculate D2E/DX2 analytically ! ! A15 A(9,7,12) 119.8069 calculate D2E/DX2 analytically ! ! A16 A(4,9,7) 111.799 calculate D2E/DX2 analytically ! ! A17 A(4,9,10) 109.5987 calculate D2E/DX2 analytically ! ! A18 A(4,9,11) 109.5092 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 111.0826 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.6612 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 106.0109 calculate D2E/DX2 analytically ! ! A22 A(7,12,13) 123.306 calculate D2E/DX2 analytically ! ! A23 A(7,12,14) 119.8068 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 116.8868 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 111.7986 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 109.5093 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 109.5988 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 108.6613 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 111.0826 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.0109 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -115.3671 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0015 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,9) 122.9739 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0016 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 115.3702 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,9) -121.6574 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) 121.6605 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) -122.9709 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,9) 0.0015 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,12) -162.6623 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -42.1777 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) 73.7202 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,12) 82.4271 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) -157.0883 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) -41.1903 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,12) -39.322 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) 81.1626 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) -162.9395 calculate D2E/DX2 analytically ! ! D19 D(1,4,9,7) 39.3198 calculate D2E/DX2 analytically ! ! D20 D(1,4,9,10) 162.9374 calculate D2E/DX2 analytically ! ! D21 D(1,4,9,11) -81.1648 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,7) -82.4294 calculate D2E/DX2 analytically ! ! D23 D(5,4,9,10) 41.1882 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,11) 157.086 calculate D2E/DX2 analytically ! ! D25 D(6,4,9,7) 162.6601 calculate D2E/DX2 analytically ! ! D26 D(6,4,9,10) -73.7223 calculate D2E/DX2 analytically ! ! D27 D(6,4,9,11) 42.1756 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,4) 138.6554 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) 15.8785 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) -100.3664 calculate D2E/DX2 analytically ! ! D31 D(12,7,9,4) -41.5523 calculate D2E/DX2 analytically ! ! D32 D(12,7,9,10) -164.3291 calculate D2E/DX2 analytically ! ! D33 D(12,7,9,11) 79.4259 calculate D2E/DX2 analytically ! ! D34 D(8,7,12,13) 0.0 calculate D2E/DX2 analytically ! ! D35 D(8,7,12,14) 179.7785 calculate D2E/DX2 analytically ! ! D36 D(9,7,12,13) -179.7783 calculate D2E/DX2 analytically ! ! D37 D(9,7,12,14) 0.0002 calculate D2E/DX2 analytically ! ! D38 D(7,12,14,1) 41.5527 calculate D2E/DX2 analytically ! ! D39 D(7,12,14,15) -79.4254 calculate D2E/DX2 analytically ! ! D40 D(7,12,14,16) 164.3294 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,1) -138.6548 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) 100.367 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) -15.8781 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 -1.060350 0.173681 0.003941 2 1 0 -1.855583 -0.199780 0.675361 3 1 0 -1.327280 -0.181615 -1.010617 4 6 0 -1.063545 1.714437 0.004051 5 1 0 -1.331974 2.068768 -1.010449 6 1 0 -1.860302 2.084500 0.675546 7 6 0 1.447164 1.618093 -0.156712 8 1 0 2.263236 2.215212 -0.548121 9 6 0 0.273671 2.361418 0.410213 10 1 0 0.283952 3.421340 0.094608 11 1 0 0.360087 2.370632 1.517688 12 6 0 1.449935 0.280440 -0.156790 13 1 0 2.268473 -0.313249 -0.548267 14 6 0 0.279528 -0.467804 0.410046 15 1 0 0.365972 -0.476783 1.517519 16 1 0 0.294201 -1.527639 0.094323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105746 0.000000 3 H 1.107617 1.766906 0.000000 4 C 1.540760 2.177661 2.166593 0.000000 5 H 2.166592 2.874444 2.250388 1.107617 0.000000 6 H 2.177661 2.284285 2.874463 1.105746 1.766906 7 C 2.898234 3.860718 3.415501 2.517695 2.942038 8 H 3.939397 4.928871 4.341715 3.409273 3.627772 9 C 2.594391 3.341221 3.323977 1.540032 2.163798 10 H 3.516057 4.245868 4.098644 2.176572 2.379458 11 H 3.022527 3.496531 3.969068 2.179086 3.057069 12 C 2.517690 3.442315 2.942013 2.898240 3.415533 13 H 3.409266 4.303252 3.627745 3.939404 4.341755 14 C 1.540031 2.168163 2.163797 2.594388 3.323994 15 H 2.179087 2.391917 3.057074 3.022507 3.969065 16 H 2.176572 2.592757 2.379469 3.516060 4.098672 6 7 8 9 10 6 H 0.000000 7 C 3.442313 0.000000 8 H 4.303256 1.084309 0.000000 9 C 2.168162 1.500341 2.213176 0.000000 10 H 2.592770 2.160538 2.405288 1.105960 0.000000 11 H 2.391903 2.133463 2.813129 1.110879 1.770576 12 C 3.860710 1.337656 2.134934 2.456737 3.359757 13 H 4.928864 2.134934 2.528467 3.471565 4.277706 14 C 3.341200 2.456736 3.471564 2.829227 3.901917 15 H 3.496482 2.891458 3.887585 3.047955 4.150514 16 H 4.245851 3.359758 4.277706 3.901919 4.948990 11 12 13 14 15 11 H 0.000000 12 C 2.891461 0.000000 13 H 3.887586 1.084309 0.000000 14 C 3.047963 1.500341 2.213177 0.000000 15 H 2.847421 2.133465 2.813135 1.110879 0.000000 16 H 4.150521 2.160539 2.405289 1.105960 1.770576 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 0.770349 -1.214301 -0.175549 2 1 0 1.142100 -2.052988 0.441768 3 1 0 1.125150 -1.414278 -1.205569 4 6 0 -0.770410 -1.214268 -0.175534 5 1 0 -1.125238 -1.414257 -1.205542 6 1 0 -1.142185 -2.052922 0.441813 7 6 0 -0.668793 1.301369 -0.169869 8 1 0 -1.264176 2.142795 -0.506392 9 6 0 -1.414612 0.094504 0.318244 10 1 0 -2.474491 0.127862 0.004090 11 1 0 -1.423716 0.107491 1.429010 12 6 0 0.668862 1.301336 -0.169864 13 1 0 1.264291 2.142731 -0.506382 14 6 0 1.414615 0.094431 0.318251 15 1 0 1.423705 0.107407 1.429017 16 1 0 2.474499 0.127736 0.004111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088536 4.6008559 2.5802373 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.455749204191 -2.294697135988 -0.331739838646 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 2.158255329702 -3.879585558094 0.834820888462 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 2.126224874342 -2.672597561954 -2.278195338849 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 -1.455864396533 -2.294633300931 -0.331711754582 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 -2.126392286414 -2.672558082509 -2.278144642435 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 -2.158417288765 -3.879460074198 0.834904658227 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 -1.263836230973 2.459231269441 -0.321005336300 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 -2.388947046975 4.049295168931 -0.956942705522 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 18 - 21 -2.673229964848 0.178587557071 0.601394162043 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.676109707054 0.241623462832 0.007729319604 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 23 - 23 -2.690433626782 0.203128675523 2.700436957687 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 1.263966530538 2.459167762410 -0.320995775732 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 2.389162882974 4.049174429140 -0.956923739969 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 2.673234755222 0.178447946877 0.601407777231 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 2.690412135429 0.202969448060 2.700450592172 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 4.676125347957 0.241385498991 0.007768606526 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 146.4656803726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\product pm6 min.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) = -0.178023354178E-02 A.U. after 2 cycles NFock= 1 Conv=0.22D-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 0.35636 -0.24376 -0.38381 -0.19728 0.34951 2 1PX -0.04847 -0.14709 0.07131 0.14549 0.18697 3 1PY 0.07674 -0.07745 0.06882 0.15983 -0.06298 4 1PZ 0.02014 -0.02737 0.00587 0.09191 -0.00554 5 2 H 1S 0.13565 -0.11428 -0.18867 -0.10174 0.22130 6 3 H 1S 0.14210 -0.11448 -0.17206 -0.12809 0.20122 7 4 C 1S 0.35636 0.24377 -0.38381 -0.19728 -0.34951 8 1PX 0.04847 -0.14708 -0.07131 -0.14549 0.18698 9 1PY 0.07674 0.07745 0.06883 0.15984 0.06297 10 1PZ 0.02013 0.02737 0.00587 0.09191 0.00554 11 5 H 1S 0.14210 0.11448 -0.17206 -0.12809 -0.20122 12 6 H 1S 0.13565 0.11429 -0.18866 -0.10174 -0.22130 13 7 C 1S 0.35188 0.19879 0.43324 -0.20258 0.28111 14 1PX 0.07194 -0.15575 0.13511 -0.20383 -0.20604 15 1PY -0.09513 -0.07842 0.05040 -0.16644 0.01370 16 1PZ 0.02966 0.02936 0.00071 0.09573 0.01262 17 8 H 1S 0.10934 0.10021 0.18334 -0.11820 0.20147 18 9 C 1S 0.35646 0.46430 0.01534 0.36646 0.07363 19 1PX 0.09267 -0.02195 0.02418 -0.11416 -0.00737 20 1PY -0.00582 -0.00880 0.18617 0.01412 0.27943 21 1PZ -0.03727 -0.02467 -0.00129 0.08373 0.01300 22 10 H 1S 0.12784 0.22542 -0.00167 0.21368 0.04001 23 11 H 1S 0.14654 0.19401 0.00660 0.21340 0.04099 24 12 C 1S 0.35188 -0.19880 0.43324 -0.20258 -0.28111 25 1PX -0.07194 -0.15574 -0.13511 0.20382 -0.20604 26 1PY -0.09512 0.07842 0.05041 -0.16645 -0.01369 27 1PZ 0.02966 -0.02936 0.00071 0.09573 -0.01262 28 13 H 1S 0.10934 -0.10022 0.18334 -0.11820 -0.20148 29 14 C 1S 0.35647 -0.46430 0.01533 0.36646 -0.07363 30 1PX -0.09267 -0.02195 -0.02417 0.11416 -0.00738 31 1PY -0.00581 0.00880 0.18618 0.01411 -0.27943 32 1PZ -0.03727 0.02468 -0.00129 0.08373 -0.01300 33 15 H 1S 0.14654 -0.19401 0.00660 0.21340 -0.04099 34 16 H 1S 0.12784 -0.22542 -0.00167 0.21368 -0.04001 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 -0.00171 0.00426 -0.00725 0.05838 2 1PX 0.07746 0.16895 -0.01287 -0.28528 0.00063 3 1PY -0.10951 -0.16954 -0.20870 -0.24022 -0.13720 4 1PZ -0.11183 -0.10106 0.38363 -0.16278 0.22344 5 2 H 1S 0.11732 0.08625 0.25483 -0.00691 0.20354 6 3 H 1S 0.18236 0.12094 -0.21740 0.07188 -0.10557 7 4 C 1S -0.18457 -0.00171 0.00425 -0.00725 -0.05839 8 1PX 0.07745 -0.16896 0.01287 0.28526 0.00062 9 1PY 0.10951 -0.16954 -0.20869 -0.24023 0.13719 10 1PZ 0.11180 -0.10107 0.38364 -0.16279 -0.22344 11 5 H 1S -0.18235 0.12095 -0.21741 0.07189 0.10557 12 6 H 1S -0.11732 0.08625 0.25482 -0.00692 -0.20354 13 7 C 1S -0.26386 0.02197 0.01147 0.01729 -0.08312 14 1PX 0.17546 -0.23104 0.07574 -0.28007 0.03436 15 1PY -0.11921 0.29526 0.19253 -0.08329 -0.07500 16 1PZ 0.07906 -0.13941 0.07342 0.21880 -0.04504 17 8 H 1S -0.27119 0.27294 0.06108 0.02866 -0.09395 18 9 C 1S 0.21255 0.02340 -0.01945 -0.01641 0.03688 19 1PX -0.12826 -0.33688 -0.01082 0.03943 -0.25711 20 1PY -0.06617 0.00963 -0.06071 0.39728 -0.00596 21 1PZ 0.22484 -0.06067 0.30977 0.14627 -0.37336 22 10 H 1S 0.13702 0.23883 -0.06265 -0.05718 0.28495 23 11 H 1S 0.24222 -0.02477 0.20192 0.10220 -0.25021 24 12 C 1S 0.26386 0.02195 0.01148 0.01730 0.08312 25 1PX 0.17548 0.23105 -0.07572 0.28007 0.03433 26 1PY 0.11920 0.29524 0.19254 -0.08330 0.07500 27 1PZ -0.07907 -0.13941 0.07341 0.21881 0.04503 28 13 H 1S 0.27120 0.27292 0.06109 0.02867 0.09395 29 14 C 1S -0.21254 0.02341 -0.01946 -0.01641 -0.03688 30 1PX -0.12824 0.33689 0.01081 -0.03942 -0.25711 31 1PY 0.06618 0.00961 -0.06072 0.39728 0.00595 32 1PZ -0.22486 -0.06066 0.30975 0.14629 0.37336 33 15 H 1S -0.24224 -0.02476 0.20190 0.10221 0.25022 34 16 H 1S -0.13701 0.23884 -0.06265 -0.05719 -0.28494 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 0.07631 -0.04094 0.02847 0.00110 -0.01845 2 1PX -0.29984 0.00483 -0.10522 0.02827 0.44148 3 1PY 0.24701 -0.27682 0.20710 0.24333 0.03267 4 1PZ 0.19556 0.04923 -0.25164 0.34973 -0.02808 5 2 H 1S -0.09556 0.16304 -0.24676 0.01676 0.08097 6 3 H 1S -0.20168 -0.01625 0.14496 -0.29552 0.12438 7 4 C 1S 0.07631 0.04095 0.02847 -0.00109 -0.01845 8 1PX 0.29986 0.00485 0.10523 0.02831 -0.44147 9 1PY 0.24700 0.27682 0.20709 -0.24334 0.03266 10 1PZ 0.19555 -0.04923 -0.25164 -0.34973 -0.02812 11 5 H 1S -0.20169 0.01625 0.14495 0.29551 0.12443 12 6 H 1S -0.09556 -0.16305 -0.24675 -0.01678 0.08097 13 7 C 1S -0.02870 0.03643 -0.06265 -0.01258 0.01288 14 1PX -0.34774 0.00349 0.09859 0.00107 -0.26340 15 1PY 0.10839 -0.27832 0.28675 -0.15491 0.01532 16 1PZ -0.15629 0.08457 0.05330 0.12726 0.08853 17 8 H 1S 0.23084 -0.17449 0.07922 -0.14814 0.12157 18 9 C 1S 0.01329 0.09728 0.00589 -0.02358 -0.00279 19 1PX 0.13169 0.43203 0.00080 -0.02634 0.32955 20 1PY -0.06226 0.00540 -0.17509 0.34462 -0.03018 21 1PZ -0.11135 -0.13577 0.31438 0.17281 0.03552 22 10 H 1S -0.06472 -0.24174 -0.06887 -0.02357 -0.27713 23 11 H 1S -0.07750 -0.05464 0.24649 0.13166 0.02975 24 12 C 1S -0.02870 -0.03643 -0.06265 0.01257 0.01288 25 1PX 0.34775 0.00350 -0.09858 0.00104 0.26340 26 1PY 0.10838 0.27832 0.28674 0.15491 0.01533 27 1PZ -0.15629 -0.08457 0.05330 -0.12727 0.08852 28 13 H 1S 0.23084 0.17450 0.07921 0.14812 0.12159 29 14 C 1S 0.01328 -0.09728 0.00589 0.02358 -0.00279 30 1PX -0.13170 0.43203 -0.00081 -0.02631 -0.32956 31 1PY -0.06226 -0.00543 -0.17508 -0.34462 -0.03021 32 1PZ -0.11134 0.13577 0.31437 -0.17281 0.03551 33 15 H 1S -0.07749 0.05464 0.24649 -0.13166 0.02974 34 16 H 1S -0.06474 0.24175 -0.06886 0.02360 -0.27713 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 0.00985 0.05004 -0.03815 0.11921 -0.14090 2 1PX 0.01349 0.00330 -0.05052 0.10689 0.59158 3 1PY 0.24076 0.10044 -0.07814 0.34717 0.08199 4 1PZ -0.27835 0.05949 -0.03008 0.12198 0.02992 5 2 H 1S -0.28519 -0.01136 0.01892 0.11494 -0.07039 6 3 H 1S 0.19561 -0.04040 0.00772 0.07914 -0.05659 7 4 C 1S -0.00985 0.05004 0.03814 0.11921 0.14090 8 1PX 0.01348 -0.00329 -0.05051 -0.10686 0.59158 9 1PY -0.24076 0.10044 0.07814 0.34718 -0.08203 10 1PZ 0.27835 0.05949 0.03008 0.12197 -0.02993 11 5 H 1S -0.19560 -0.04041 -0.00772 0.07914 0.05659 12 6 H 1S 0.28519 -0.01136 -0.01892 0.11494 0.07039 13 7 C 1S 0.01651 0.00419 0.00475 -0.08014 -0.05219 14 1PX -0.02388 0.01125 -0.00156 0.07913 0.13543 15 1PY -0.25937 0.22783 0.25099 0.19628 0.09413 16 1PZ 0.08384 0.59320 0.64115 -0.10658 0.01804 17 8 H 1S -0.18530 -0.01127 -0.00541 -0.13016 0.07465 18 9 C 1S 0.01460 -0.00831 -0.01452 -0.06337 0.08409 19 1PX -0.01001 -0.04317 -0.01589 -0.05867 0.19136 20 1PY 0.24045 -0.04444 0.01454 0.47983 -0.04926 21 1PZ -0.20880 -0.18216 -0.00403 0.04523 -0.08195 22 10 H 1S 0.07313 0.08339 0.03463 -0.01504 0.15981 23 11 H 1S -0.16773 -0.18435 -0.11202 -0.00162 0.01460 24 12 C 1S -0.01651 0.00419 -0.00475 -0.08014 0.05218 25 1PX -0.02387 -0.01124 -0.00157 -0.07912 0.13542 26 1PY 0.25937 0.22783 -0.25099 0.19628 -0.09413 27 1PZ -0.08384 0.59320 -0.64115 -0.10658 -0.01804 28 13 H 1S 0.18530 -0.01127 0.00541 -0.13016 -0.07465 29 14 C 1S -0.01460 -0.00831 0.01452 -0.06337 -0.08409 30 1PX -0.01002 0.04316 -0.01589 0.05870 0.19136 31 1PY -0.24045 -0.04444 -0.01454 0.47983 0.04924 32 1PZ 0.20880 -0.18216 0.00403 0.04523 0.08194 33 15 H 1S 0.16774 -0.18435 0.11202 -0.00162 -0.01459 34 16 H 1S -0.07313 0.08339 -0.03463 -0.01504 -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 -0.09817 -0.15221 0.24524 -0.02919 0.03626 2 1PX -0.05663 -0.06124 -0.24282 -0.00050 -0.10910 3 1PY -0.18628 -0.31368 0.23913 -0.16199 0.06182 4 1PZ -0.13518 -0.10171 0.15189 0.33702 -0.16185 5 2 H 1S 0.04914 -0.06289 -0.02737 -0.31436 0.15303 6 3 H 1S -0.09944 -0.00930 0.09240 0.34285 -0.14567 7 4 C 1S -0.09818 0.15221 -0.24524 -0.02919 -0.03626 8 1PX 0.05661 -0.06123 -0.24283 0.00050 -0.10909 9 1PY -0.18629 0.31369 -0.23912 -0.16197 -0.06180 10 1PZ -0.13518 0.10170 -0.15187 0.33704 0.16183 11 5 H 1S -0.09944 0.00929 -0.09238 0.34286 0.14565 12 6 H 1S 0.04914 0.06289 0.02736 -0.31437 -0.15301 13 7 C 1S -0.17019 -0.15861 -0.07399 -0.05218 0.11731 14 1PX 0.12876 0.20208 0.29184 0.03368 0.18293 15 1PY 0.31409 0.19913 0.14505 0.05137 -0.09997 16 1PZ -0.09557 -0.13981 0.00372 -0.03646 -0.03567 17 8 H 1S -0.08693 0.05462 0.13785 0.00770 0.06895 18 9 C 1S 0.24775 -0.01601 0.17358 0.05480 -0.03044 19 1PX 0.31418 0.02034 0.25494 0.20016 0.20703 20 1PY 0.08671 0.48036 -0.00033 0.04200 -0.00589 21 1PZ -0.27827 -0.00226 -0.22548 0.12363 0.31969 22 10 H 1S 0.03525 0.02094 0.04014 0.19861 0.32309 23 11 H 1S 0.12122 0.01618 0.11439 -0.18842 -0.31383 24 12 C 1S -0.17019 0.15860 0.07398 -0.05219 -0.11731 25 1PX -0.12875 0.20207 0.29183 -0.03368 0.18293 26 1PY 0.31411 -0.19913 -0.14506 0.05138 0.09995 27 1PZ -0.09557 0.13981 -0.00372 -0.03646 0.03567 28 13 H 1S -0.08693 -0.05463 -0.13785 0.00771 -0.06894 29 14 C 1S 0.24775 0.01601 -0.17358 0.05480 0.03043 30 1PX -0.31418 0.02031 0.25493 -0.20016 0.20703 31 1PY 0.08673 -0.48036 0.00032 0.04201 0.00588 32 1PZ -0.27828 0.00225 0.22548 0.12361 -0.31968 33 15 H 1S 0.12122 -0.01618 -0.11440 -0.18840 0.31383 34 16 H 1S 0.03525 -0.02094 -0.04013 0.19860 -0.32309 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 -0.01245 -0.12959 0.06862 0.09920 2 1PX -0.02652 -0.01264 -0.06038 0.00898 0.04591 3 1PY 0.12487 -0.17354 0.07158 -0.15212 -0.06954 4 1PZ -0.17996 0.21391 0.14209 0.31282 -0.00798 5 2 H 1S 0.26099 -0.21138 0.06135 -0.31464 -0.10105 6 3 H 1S -0.08797 0.18172 0.21463 0.19458 -0.07927 7 4 C 1S -0.08496 0.01246 -0.12955 -0.06869 0.09921 8 1PX 0.02653 -0.01264 0.06037 0.00902 -0.04592 9 1PY 0.12486 0.17353 0.07149 0.15216 -0.06955 10 1PZ -0.17997 -0.21391 0.14229 -0.31273 -0.00797 11 5 H 1S -0.08797 -0.18173 0.21476 -0.19445 -0.07927 12 6 H 1S 0.26099 0.21137 0.06115 0.31468 -0.10107 13 7 C 1S -0.13046 0.39309 -0.16124 -0.20904 -0.24360 14 1PX 0.08656 0.20465 0.12614 -0.08587 0.22246 15 1PY -0.09331 0.00932 -0.14985 -0.15591 -0.10061 16 1PZ 0.01976 -0.00650 0.08263 0.03362 0.03355 17 8 H 1S 0.22089 -0.20355 0.29540 0.22729 0.35013 18 9 C 1S -0.05936 -0.23093 -0.20982 0.09350 0.27066 19 1PX 0.24830 0.01786 0.00727 0.01983 -0.14893 20 1PY 0.01100 -0.05743 0.02106 -0.02098 0.12622 21 1PZ 0.23835 0.02000 -0.26796 0.20181 0.03087 22 10 H 1S 0.34545 0.18184 0.05345 0.00971 -0.27929 23 11 H 1S -0.21068 0.13315 0.35606 -0.24247 -0.18346 24 12 C 1S -0.13045 -0.39309 -0.16138 0.20893 -0.24360 25 1PX -0.08657 0.20465 -0.12609 -0.08595 -0.22246 26 1PY -0.09331 -0.00933 -0.14994 0.15581 -0.10061 27 1PZ 0.01976 0.00650 0.08265 -0.03356 0.03355 28 13 H 1S 0.22089 0.20355 0.29555 -0.22709 0.35013 29 14 C 1S -0.05936 0.23094 -0.20975 -0.09363 0.27066 30 1PX -0.24831 0.01786 -0.00728 0.01983 0.14894 31 1PY 0.01101 0.05743 0.02106 0.02100 0.12621 32 1PZ 0.23837 -0.01999 -0.26784 -0.20198 0.03088 33 15 H 1S -0.21070 -0.13316 0.35590 0.24269 -0.18346 34 16 H 1S 0.34546 -0.18183 0.05345 -0.00968 -0.27929 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S 0.10522 0.34450 0.38809 0.08179 2 1PX 0.07539 0.21054 0.03848 -0.04317 3 1PY -0.08588 -0.10838 -0.14610 -0.10584 4 1PZ -0.10471 -0.04378 -0.09331 -0.09959 5 2 H 1S -0.08582 -0.29998 -0.29651 -0.04664 6 3 H 1S -0.18618 -0.30679 -0.35074 -0.12045 7 4 C 1S -0.10522 0.34451 -0.38808 -0.08178 8 1PX 0.07539 -0.21055 0.03848 -0.04316 9 1PY 0.08588 -0.10838 0.14610 0.10584 10 1PZ 0.10471 -0.04377 0.09330 0.09959 11 5 H 1S 0.18618 -0.30679 0.35073 0.12045 12 6 H 1S 0.08582 -0.30000 0.29650 0.04664 13 7 C 1S 0.15731 -0.03326 0.01342 -0.18141 14 1PX 0.37827 0.02145 -0.12908 -0.11794 15 1PY -0.23056 -0.04787 0.17775 -0.23113 16 1PZ 0.10214 0.00959 -0.05942 0.11381 17 8 H 1S 0.24736 0.06084 -0.19734 0.23397 18 9 C 1S 0.05618 -0.21846 0.07616 -0.33556 19 1PX -0.25473 0.09334 0.07602 0.11380 20 1PY -0.03703 0.10029 -0.04182 -0.02317 21 1PZ -0.04038 -0.02429 -0.00441 -0.12160 22 10 H 1S -0.24335 0.19989 0.00378 0.24023 23 11 H 1S -0.00139 0.15658 -0.05146 0.29516 24 12 C 1S -0.15731 -0.03327 -0.01342 0.18141 25 1PX 0.37828 -0.02144 -0.12910 -0.11793 26 1PY 0.23054 -0.04786 -0.17775 0.23114 27 1PZ -0.10214 0.00959 0.05942 -0.11381 28 13 H 1S -0.24736 0.06083 0.19734 -0.23398 29 14 C 1S -0.05617 -0.21846 -0.07616 0.33556 30 1PX -0.25473 -0.09334 0.07603 0.11380 31 1PY 0.03704 0.10029 0.04183 0.02316 32 1PZ 0.04038 -0.02429 0.00441 0.12160 33 15 H 1S 0.00138 0.15658 0.05146 -0.29516 34 16 H 1S 0.24334 0.19990 -0.00378 -0.24023 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08719 2 1PX 0.02005 0.99637 3 1PY -0.03534 -0.02850 1.03164 4 1PZ -0.01239 -0.01256 -0.03483 1.12819 5 2 H 1S 0.50941 0.26715 -0.62752 0.50085 0.87780 6 3 H 1S 0.50541 0.25531 -0.12642 -0.79926 0.01494 7 4 C 1S 0.20388 -0.44196 0.03419 0.01652 -0.00770 8 1PX 0.44196 -0.74197 0.02788 0.01596 -0.00789 9 1PY 0.03417 -0.02785 0.09331 0.01109 -0.00522 10 1PZ 0.01651 -0.01595 0.01109 0.06651 -0.00928 11 5 H 1S -0.00658 0.00445 -0.00798 0.00297 0.03841 12 6 H 1S -0.00770 0.00789 -0.00522 -0.00928 -0.02390 13 7 C 1S -0.02028 0.01353 -0.01405 -0.00570 0.00628 14 1PX -0.00321 -0.01650 -0.01082 -0.00518 0.00187 15 1PY 0.02851 -0.00881 0.02867 0.01157 -0.00821 16 1PZ 0.02947 0.03439 0.06096 0.02084 -0.01382 17 8 H 1S 0.00834 -0.00372 0.00451 0.00274 0.00729 18 9 C 1S -0.00054 0.00423 -0.00698 -0.00335 0.01894 19 1PX -0.01077 0.02268 0.00527 0.00220 0.01656 20 1PY -0.00219 -0.02054 0.00907 0.00409 -0.03114 21 1PZ -0.00861 -0.00405 -0.00309 -0.00144 -0.01248 22 10 H 1S 0.03544 -0.05781 0.00791 0.00442 -0.00553 23 11 H 1S -0.00612 -0.00553 -0.01069 -0.00308 0.00427 24 12 C 1S 0.00013 0.00204 -0.00616 0.00737 0.03573 25 1PX 0.00307 0.00738 -0.01056 0.00777 0.02682 26 1PY 0.00373 0.00883 0.00683 -0.00026 -0.04314 27 1PZ 0.00259 -0.00272 -0.02782 -0.00139 0.01995 28 13 H 1S 0.02591 0.01895 0.04537 0.01614 -0.00913 29 14 C 1S 0.19918 0.15640 0.38535 0.14132 -0.00896 30 1PX -0.20414 -0.05083 -0.31298 -0.11268 0.00884 31 1PY -0.36128 -0.26627 -0.51650 -0.23041 0.00103 32 1PZ -0.14443 -0.10269 -0.23132 -0.01708 0.00196 33 15 H 1S 0.00243 -0.00126 0.00141 -0.00914 -0.01781 34 16 H 1S -0.01077 0.00513 -0.01094 -0.00138 0.00848 6 7 8 9 10 6 3 H 1S 0.87182 7 4 C 1S -0.00658 1.08719 8 1PX -0.00445 -0.02005 0.99637 9 1PY -0.00798 -0.03534 0.02850 1.03164 10 1PZ 0.00297 -0.01239 0.01256 -0.03483 1.12819 11 5 H 1S -0.02358 0.50541 -0.25533 -0.12643 -0.79925 12 6 H 1S 0.03841 0.50941 -0.26717 -0.62750 0.50087 13 7 C 1S 0.00354 0.00013 -0.00204 -0.00616 0.00737 14 1PX -0.00110 -0.00307 0.00738 0.01056 -0.00777 15 1PY -0.00624 0.00373 -0.00883 0.00683 -0.00026 16 1PZ -0.00641 0.00259 0.00272 -0.02782 -0.00140 17 8 H 1S 0.00265 0.02591 -0.01895 0.04537 0.01614 18 9 C 1S 0.01977 0.19918 -0.15638 0.38536 0.14131 19 1PX 0.01592 0.20413 -0.05080 0.31296 0.11267 20 1PY -0.03126 -0.36129 0.26625 -0.51653 -0.23040 21 1PZ -0.00800 -0.14442 0.10267 -0.23131 -0.01707 22 10 H 1S -0.00589 -0.01077 -0.00513 -0.01094 -0.00138 23 11 H 1S 0.00222 0.00243 0.00126 0.00141 -0.00914 24 12 C 1S 0.00027 -0.02028 -0.01353 -0.01405 -0.00570 25 1PX -0.00009 0.00321 -0.01650 0.01082 0.00518 26 1PY 0.00384 0.02851 0.00882 0.02867 0.01157 27 1PZ 0.01052 0.02946 -0.03438 0.06097 0.02084 28 13 H 1S 0.00305 0.00834 0.00372 0.00451 0.00274 29 14 C 1S 0.00069 -0.00054 -0.00423 -0.00698 -0.00335 30 1PX -0.00157 0.01077 0.02268 -0.00527 -0.00220 31 1PY 0.00514 -0.00219 0.02054 0.00907 0.00410 32 1PZ 0.00737 -0.00862 0.00405 -0.00309 -0.00143 33 15 H 1S 0.05904 -0.00612 0.00553 -0.01069 -0.00308 34 16 H 1S -0.01529 0.03544 0.05781 0.00791 0.00442 11 12 13 14 15 11 5 H 1S 0.87183 12 6 H 1S 0.01494 0.87780 13 7 C 1S 0.00027 0.03573 1.11047 14 1PX 0.00009 -0.02683 -0.04352 1.00388 15 1PY 0.00384 -0.04314 0.04578 -0.03271 1.02297 16 1PZ 0.01052 0.01995 -0.01436 0.01149 -0.00459 17 8 H 1S 0.00305 -0.00913 0.57468 -0.43722 0.61870 18 9 C 1S 0.00069 -0.00896 0.22992 -0.20325 -0.35824 19 1PX 0.00157 -0.00884 0.24858 -0.11703 -0.32216 20 1PY 0.00514 0.00103 0.37781 -0.31553 -0.41258 21 1PZ 0.00737 0.00196 -0.16561 0.13477 0.24938 22 10 H 1S -0.01529 0.00848 -0.00724 -0.00195 0.00106 23 11 H 1S 0.05904 -0.01781 0.00336 0.00174 0.01643 24 12 C 1S 0.00354 0.00628 0.32315 0.50973 -0.00814 25 1PX 0.00110 -0.00187 -0.50973 -0.60684 -0.00344 26 1PY -0.00624 -0.00820 -0.00811 0.00348 0.24337 27 1PZ -0.00641 -0.01382 0.00512 -0.00283 0.28810 28 13 H 1S 0.00265 0.00729 -0.01880 -0.02015 0.00331 29 14 C 1S 0.01978 0.01894 -0.00181 -0.00741 0.00461 30 1PX -0.01592 -0.01656 0.01015 0.01831 0.01266 31 1PY -0.03126 -0.03114 -0.00054 -0.02201 0.00502 32 1PZ -0.00801 -0.01248 -0.00515 0.00480 -0.02456 33 15 H 1S 0.00222 0.00427 0.00114 0.00493 -0.03779 34 16 H 1S -0.00589 -0.00553 0.03708 0.04661 0.01252 16 17 18 19 20 16 1PZ 1.01883 17 8 H 1S -0.24777 0.86557 18 9 C 1S 0.13320 -0.01888 1.08169 19 1PX 0.12542 -0.01356 -0.04106 1.07142 20 1PY 0.23317 -0.02381 -0.00489 -0.00386 0.98622 21 1PZ 0.05279 0.01790 0.02502 0.04291 -0.00280 22 10 H 1S -0.01395 -0.01609 0.51152 -0.79752 0.02536 23 11 H 1S 0.03729 0.02895 0.50142 0.02125 0.00082 24 12 C 1S 0.00512 -0.01880 -0.00181 -0.01015 -0.00054 25 1PX 0.00284 0.02015 0.00741 0.01831 0.02201 26 1PY 0.28810 0.00330 0.00461 -0.01266 0.00502 27 1PZ 0.86012 -0.00429 -0.01142 -0.00677 -0.01795 28 13 H 1S -0.00429 -0.01336 0.04484 0.04396 0.06670 29 14 C 1S -0.01142 0.04484 -0.02937 -0.02117 0.00265 30 1PX 0.00677 -0.04396 0.02117 0.01070 -0.00009 31 1PY -0.01795 0.06670 0.00265 0.00008 -0.05052 32 1PZ -0.05536 -0.02622 0.01226 0.01696 -0.00202 33 15 H 1S -0.10153 0.00243 0.00348 0.00802 0.00101 34 16 H 1S 0.03481 -0.01149 0.01014 0.00499 -0.00097 21 22 23 24 25 21 1PZ 1.11546 22 10 H 1S -0.27151 0.87131 23 11 H 1S 0.84195 0.01888 0.85915 24 12 C 1S -0.00515 0.03708 0.00114 1.11047 25 1PX -0.00480 -0.04660 -0.00493 0.04353 1.00389 26 1PY -0.02456 0.01252 -0.03779 0.04578 0.03271 27 1PZ -0.05536 0.03481 -0.10153 -0.01436 -0.01149 28 13 H 1S -0.02622 -0.01149 0.00243 0.57468 0.43726 29 14 C 1S 0.01226 0.01014 0.00348 0.22992 0.20323 30 1PX -0.01696 -0.00499 -0.00802 -0.24856 -0.11700 31 1PY -0.00202 -0.00097 0.00101 0.37783 0.31552 32 1PZ -0.01505 -0.00292 0.00666 -0.16561 -0.13476 33 15 H 1S 0.00666 -0.00153 0.02292 0.00336 -0.00174 34 16 H 1S -0.00292 0.00441 -0.00153 -0.00724 0.00195 26 27 28 29 30 26 1PY 1.02297 27 1PZ -0.00459 1.01883 28 13 H 1S 0.61868 -0.24776 0.86557 29 14 C 1S -0.35825 0.13320 -0.01888 1.08169 30 1PX 0.32214 -0.12541 0.01356 0.04106 1.07143 31 1PY -0.41262 0.23318 -0.02381 -0.00489 0.00386 32 1PZ 0.24939 0.05279 0.01790 0.02502 -0.04291 33 15 H 1S 0.01643 0.03729 0.02895 0.50142 -0.02126 34 16 H 1S 0.00106 -0.01395 -0.01609 0.51152 0.79753 31 32 33 34 31 1PY 0.98622 32 1PZ -0.00280 1.11546 33 15 H 1S 0.00081 0.84195 0.85915 34 16 H 1S 0.02532 -0.27150 0.01888 0.87131 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08719 2 1PX 0.00000 0.99637 3 1PY 0.00000 0.00000 1.03164 4 1PZ 0.00000 0.00000 0.00000 1.12819 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 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 0.87182 7 4 C 1S 0.00000 1.08719 8 1PX 0.00000 0.00000 0.99637 9 1PY 0.00000 0.00000 0.00000 1.03164 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.12819 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 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 0.87183 12 6 H 1S 0.00000 0.87780 13 7 C 1S 0.00000 0.00000 1.11047 14 1PX 0.00000 0.00000 0.00000 1.00388 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02297 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 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 1.01883 17 8 H 1S 0.00000 0.86557 18 9 C 1S 0.00000 0.00000 1.08169 19 1PX 0.00000 0.00000 0.00000 1.07142 20 1PY 0.00000 0.00000 0.00000 0.00000 0.98622 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 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 1PZ 1.11546 22 10 H 1S 0.00000 0.87131 23 11 H 1S 0.00000 0.00000 0.85915 24 12 C 1S 0.00000 0.00000 0.00000 1.11047 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00389 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 1.02297 27 1PZ 0.00000 1.01883 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 0.98622 32 1PZ 0.00000 1.11546 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 0.99637 3 1PY 1.03164 4 1PZ 1.12819 5 2 H 1S 0.87780 6 3 H 1S 0.87182 7 4 C 1S 1.08719 8 1PX 0.99637 9 1PY 1.03164 10 1PZ 1.12819 11 5 H 1S 0.87183 12 6 H 1S 0.87780 13 7 C 1S 1.11047 14 1PX 1.00388 15 1PY 1.02297 16 1PZ 1.01883 17 8 H 1S 0.86557 18 9 C 1S 1.08169 19 1PX 1.07142 20 1PY 0.98622 21 1PZ 1.11546 22 10 H 1S 0.87131 23 11 H 1S 0.85915 24 12 C 1S 1.11047 25 1PX 1.00389 26 1PY 1.02297 27 1PZ 1.01883 28 13 H 1S 0.86557 29 14 C 1S 1.08169 30 1PX 1.07143 31 1PY 0.98622 32 1PZ 1.11546 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 4.243392 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 0.871825 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243392 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871825 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877796 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 4.156158 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865572 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.254794 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871310 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859153 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156158 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 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 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 0.859152 0.000000 16 H 0.000000 0.000000 0.000000 0.871310 Mulliken charges: 1 1 C -0.243392 2 H 0.122204 3 H 0.128175 4 C -0.243392 5 H 0.128175 6 H 0.122204 7 C -0.156158 8 H 0.134428 9 C -0.254794 10 H 0.128690 11 H 0.140847 12 C -0.156158 13 H 0.134428 14 C -0.254794 15 H 0.140848 16 H 0.128690 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006987 4 C 0.006986 7 C -0.021730 9 C 0.014743 12 C -0.021730 14 C 0.014744 APT charges: 1 1 C -0.218683 2 H 0.111871 3 H 0.116735 4 C -0.218683 5 H 0.116735 6 H 0.111871 7 C -0.143336 8 H 0.146464 9 C -0.271752 10 H 0.129019 11 H 0.129668 12 C -0.143337 13 H 0.146464 14 C -0.271751 15 H 0.129668 16 H 0.129019 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009924 4 C 0.009924 7 C 0.003128 9 C -0.013065 12 C 0.003127 14 C -0.013064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656803726D+02 E-N=-2.509985934793D+02 KE=-2.116451060950D+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 -0.660291 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 -0.175084 32 V 0.240770 -0.235250 33 V 0.242219 -0.233325 34 V 0.247343 -0.211120 Total kinetic energy from orbitals=-2.116451060950D+01 Exact polarizability: 57.668 0.000 38.400 0.000 -2.597 29.442 Approx polarizability: 41.070 0.000 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 --- -43.2574 -2.4392 -0.8428 -0.0043 0.2564 0.6559 Low frequencies --- 3.2192 170.1314 366.9302 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6166137 2.1082841 5.5104623 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 -- -43.2565 170.1314 366.9302 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 0.00 0.04 0.00 0.03 0.08 0.00 0.07 0.19 8 1 -0.04 0.00 0.08 0.03 0.11 0.23 0.01 0.18 0.45 9 6 0.02 -0.02 0.06 -0.08 0.00 -0.13 -0.04 0.01 -0.03 10 1 -0.01 0.00 0.18 0.00 0.00 -0.41 0.04 0.01 -0.31 11 1 0.15 -0.11 0.06 -0.38 0.01 -0.13 -0.33 -0.09 -0.04 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 0.00 0.16 0.01 -0.18 0.14 -0.10 0.07 -0.12 -0.01 8 1 -0.09 0.18 0.26 -0.06 0.16 -0.20 0.01 -0.22 -0.20 9 6 0.20 -0.01 -0.06 -0.03 0.15 0.03 -0.06 -0.01 0.09 10 1 0.15 -0.02 0.10 -0.05 -0.11 0.05 0.02 0.00 -0.25 11 1 0.38 -0.01 -0.05 -0.01 0.27 0.03 -0.43 0.07 0.06 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 -- 746.6215 776.8243 910.6714 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3557 43.5992 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 0.00 0.04 -0.01 0.00 -0.04 -0.06 -0.01 0.06 0.05 8 1 -0.04 -0.02 -0.06 0.02 0.22 0.56 0.08 -0.01 -0.29 9 6 0.05 -0.01 0.01 -0.04 -0.01 -0.02 -0.12 0.04 -0.06 10 1 0.11 -0.05 -0.24 -0.09 -0.04 0.18 -0.20 0.15 0.33 11 1 -0.19 0.07 0.00 0.16 0.12 -0.01 0.26 -0.05 -0.03 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 939.2885 987.4065 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 -0.06 0.09 -0.06 0.03 -0.07 -0.09 -0.01 -0.02 0.07 8 1 -0.04 0.12 0.04 0.02 0.20 0.60 -0.01 -0.14 -0.21 9 6 0.12 -0.01 0.03 -0.04 -0.01 -0.02 0.03 -0.07 -0.12 10 1 0.19 -0.10 -0.31 -0.07 -0.06 0.10 -0.04 -0.29 0.15 11 1 -0.18 0.19 0.00 0.08 0.18 -0.01 0.31 -0.11 -0.08 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 -- 989.4738 1048.8269 1075.1928 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 0.05 0.08 0.02 0.04 -0.14 0.04 -0.01 0.02 -0.11 8 1 0.30 0.16 -0.21 0.21 -0.01 0.03 0.13 0.21 0.14 9 6 -0.13 0.02 0.01 0.10 0.08 -0.04 -0.01 0.03 0.14 10 1 -0.15 0.02 0.22 0.12 0.48 -0.11 0.07 0.22 -0.15 11 1 0.10 0.03 0.01 0.08 -0.09 -0.02 -0.27 -0.23 0.09 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 -- 1117.7042 1143.1412 1157.8392 Red. masses -- 1.2246 1.1532 1.1816 Frc consts -- 0.9013 0.8879 0.9333 IR Inten -- 2.8576 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 0.00 0.04 -0.05 -0.02 -0.01 -0.02 -0.01 -0.02 0.00 8 1 -0.25 -0.07 0.10 -0.12 -0.05 0.04 -0.08 -0.05 0.03 9 6 -0.02 -0.05 0.02 0.01 0.02 -0.04 0.00 0.04 0.03 10 1 0.00 0.31 -0.01 0.02 0.50 -0.01 0.01 0.18 -0.01 11 1 -0.05 -0.52 0.01 0.07 -0.41 -0.03 -0.01 0.06 0.02 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 0.02 -0.50 0.01 0.01 -0.18 0.01 19 20 21 A A A Frequencies -- 1164.2746 1173.3468 1177.0889 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 0.00 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 -0.01 0.01 -0.02 0.00 0.00 -0.02 -0.01 -0.03 0.04 8 1 0.03 0.06 0.04 0.47 0.32 -0.06 -0.28 -0.21 0.05 9 6 -0.02 0.02 0.06 -0.02 0.04 0.02 0.01 0.08 -0.01 10 1 0.00 -0.27 -0.02 0.01 0.03 -0.04 0.01 0.24 0.00 11 1 -0.10 -0.05 0.05 0.04 -0.33 0.02 0.03 0.45 -0.01 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 -0.28 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 1258.4828 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 -0.39 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 -0.01 0.00 -0.01 -0.01 0.04 -0.01 0.00 0.02 -0.01 8 1 -0.08 -0.04 0.03 0.45 0.31 -0.14 -0.02 0.00 0.00 9 6 0.00 0.02 -0.03 0.06 -0.11 -0.01 0.04 -0.03 -0.03 10 1 -0.03 -0.20 0.03 0.01 -0.25 0.07 -0.10 0.11 0.40 11 1 0.00 -0.30 -0.02 -0.18 -0.11 0.00 -0.41 0.07 -0.02 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 15.9096 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 0.03 -0.01 0.01 -0.29 0.36 -0.19 4 6 0.03 0.05 0.01 -0.04 0.02 0.00 -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 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 6 -0.03 0.01 0.02 -0.05 -0.01 0.03 0.00 0.01 0.01 10 1 0.06 0.01 -0.26 0.12 -0.09 -0.48 0.01 0.01 -0.02 11 1 0.28 0.02 0.02 0.49 -0.02 0.03 0.02 0.01 0.00 12 6 0.00 0.01 0.00 0.00 0.01 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 -0.02 -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 -- 1300.5484 1322.9229 1339.9968 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3786 5.1778 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 0.02 -0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 8 1 -0.19 -0.13 0.07 -0.43 -0.24 0.10 -0.14 -0.12 0.07 9 6 0.00 0.16 -0.01 -0.02 -0.02 0.01 0.04 0.15 -0.02 10 1 -0.05 -0.41 0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 11 1 -0.12 -0.34 -0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 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 -- 1358.4530 1786.2612 2655.9742 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 -0.17 -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 0.10 -0.04 0.59 0.06 -0.03 0.00 0.00 0.00 8 1 -0.27 -0.14 0.05 0.12 -0.24 0.09 -0.01 0.01 -0.01 9 6 -0.06 -0.09 0.02 -0.05 -0.02 0.01 -0.01 0.00 -0.02 10 1 -0.03 0.18 0.02 -0.01 -0.21 0.11 0.19 -0.01 0.04 11 1 0.01 0.11 0.00 0.00 -0.07 -0.03 -0.01 0.00 0.28 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 -- 2667.1398 2675.5285 2688.3135 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5778 7.1257 94.2639 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 -0.03 0.01 -0.03 0.04 -0.01 -0.02 0.02 -0.01 9 6 0.03 0.00 0.04 -0.03 0.00 -0.04 -0.02 0.00 -0.02 10 1 -0.37 0.01 -0.09 0.39 -0.01 0.09 0.23 -0.01 0.06 11 1 0.03 0.00 -0.49 -0.03 0.00 0.46 -0.02 0.00 0.23 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 -- 2739.9558 2741.0030 2741.6126 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6600 43.8205 35.2432 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 -0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.01 9 6 -0.01 -0.01 0.00 0.04 0.00 -0.02 0.01 -0.01 -0.01 10 1 0.11 -0.01 0.03 -0.51 0.02 -0.16 -0.12 0.00 -0.04 11 1 0.00 0.00 -0.04 0.00 0.00 0.45 0.00 0.00 0.16 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 -0.51 -0.02 0.16 0.12 0.00 -0.04 40 41 42 A A A Frequencies -- 2742.4810 2755.2093 2768.3258 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2209 73.0368 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 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.03 -0.04 0.02 8 1 -0.03 0.04 -0.02 0.39 -0.54 0.22 -0.39 0.54 -0.22 9 6 -0.04 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 10 1 0.50 -0.02 0.15 0.01 0.00 0.00 -0.07 0.00 -0.02 11 1 0.00 0.00 -0.43 0.00 0.00 0.05 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 -- 391.58137 392.26206 699.44777 X 0.00033 1.00000 0.00000 Y 0.99999 -0.00033 -0.00316 Z 0.00316 0.00000 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 0.631267D-49 -49.199787 -113.286696 Total V=0 0.110883D+14 13.044866 30.036915 Vib (Bot) 0.184074D-61 -61.735008 -142.150108 Vib (Bot) 1 0.118448D+01 0.073528 0.169304 Vib (Bot) 2 0.497205D+00 -0.303464 -0.698753 Vib (Bot) 3 0.379135D+00 -0.421206 -0.969862 Vib (Bot) 4 0.321449D+00 -0.492887 -1.134915 Vib (V=0) 0.323330D+01 0.509646 1.173503 Vib (V=0) 1 0.178569D+01 0.251806 0.579804 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 11.672778 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037690 0.000025110 0.000008031 2 1 -0.000008983 0.000004281 0.000006928 3 1 -0.000002382 -0.000003568 -0.000015789 4 6 0.000037815 -0.000024917 0.000007953 5 1 -0.000002393 0.000003554 -0.000015730 6 1 -0.000008975 -0.000004317 0.000006949 7 6 -0.000050234 -0.000060845 0.000013098 8 1 0.000024696 0.000017082 -0.000001856 9 6 -0.000017199 -0.000095159 -0.000000571 10 1 -0.000002537 0.000051312 -0.000024198 11 1 0.000019077 -0.000004897 0.000014334 12 6 -0.000050550 0.000060673 0.000013154 13 1 0.000024794 -0.000017000 -0.000001879 14 6 -0.000017544 0.000094964 -0.000000604 15 1 0.000019053 0.000004981 0.000014351 16 1 -0.000002327 -0.000051254 -0.000024170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095159 RMS 0.000030951 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067696 RMS 0.000016165 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 D1 D5 D7 D6 1 0.24197 0.23750 0.23750 0.23504 0.23504 D2 D8 D3 D9 D24 1 0.23303 0.23057 0.23057 0.22811 -0.16980 Angle between quadratic step and forces= 57.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010579 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R2 2.09309 0.00002 0.00000 0.00008 0.00008 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 2.91010 R5 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R6 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R7 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91010 R8 2.04905 0.00003 0.00000 0.00011 0.00011 2.04916 R9 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R10 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 R11 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R12 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 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 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R16 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 A1 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A2 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A3 1.90171 0.00001 0.00000 0.00007 0.00007 1.90178 A4 1.89689 0.00000 0.00000 0.00001 0.00001 1.89690 A5 1.89400 0.00000 0.00000 0.00001 0.00001 1.89400 A6 2.00240 -0.00001 0.00000 -0.00003 -0.00003 2.00237 A7 1.89688 0.00000 0.00000 0.00001 0.00001 1.89690 A8 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A9 2.00240 -0.00001 0.00000 -0.00003 -0.00003 2.00237 A10 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A11 1.89400 0.00000 0.00000 0.00001 0.00001 1.89400 A12 1.90171 0.00001 0.00000 0.00006 0.00006 1.90177 A13 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 A14 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A15 2.09102 0.00000 0.00000 -0.00004 -0.00004 2.09098 A16 1.95126 0.00001 0.00000 0.00006 0.00006 1.95132 A17 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91277 A18 1.91130 0.00001 0.00000 0.00019 0.00019 1.91149 A19 1.93876 0.00000 0.00000 -0.00004 -0.00004 1.93871 A20 1.89650 -0.00001 0.00000 -0.00016 -0.00016 1.89634 A21 1.85024 0.00000 0.00000 0.00004 0.00004 1.85028 A22 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A23 2.09102 0.00000 0.00000 -0.00004 -0.00004 2.09098 A24 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 A25 1.95125 0.00001 0.00000 0.00005 0.00005 1.95131 A26 1.91130 0.00001 0.00000 0.00019 0.00019 1.91149 A27 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91277 A28 1.89650 -0.00001 0.00000 -0.00016 -0.00016 1.89634 A29 1.93876 0.00000 0.00000 -0.00004 -0.00004 1.93872 A30 1.85024 0.00000 0.00000 0.00005 0.00005 1.85029 D1 -2.01354 0.00000 0.00000 0.00005 0.00005 -2.01349 D2 0.00003 0.00000 0.00000 0.00003 0.00003 0.00005 D3 2.14630 0.00000 0.00000 0.00005 0.00005 2.14635 D4 0.00003 0.00000 0.00000 0.00003 0.00003 0.00005 D5 2.01359 0.00000 0.00000 0.00000 0.00000 2.01359 D6 -2.12332 0.00000 0.00000 0.00003 0.00003 -2.12329 D7 2.12338 0.00000 0.00000 0.00002 0.00002 2.12340 D8 -2.14625 0.00000 0.00000 0.00000 0.00000 -2.14625 D9 0.00003 0.00000 0.00000 0.00003 0.00003 0.00005 D10 -2.83899 0.00000 0.00000 -0.00002 -0.00002 -2.83901 D11 -0.73614 0.00000 0.00000 -0.00005 -0.00005 -0.73619 D12 1.28666 0.00001 0.00000 0.00006 0.00006 1.28672 D13 1.43863 0.00000 0.00000 -0.00006 -0.00006 1.43857 D14 -2.74171 -0.00001 0.00000 -0.00009 -0.00009 -2.74180 D15 -0.71891 0.00000 0.00000 0.00002 0.00002 -0.71888 D16 -0.68630 -0.00001 0.00000 -0.00006 -0.00006 -0.68636 D17 1.41655 -0.00001 0.00000 -0.00009 -0.00009 1.41646 D18 -2.84383 0.00000 0.00000 0.00002 0.00002 -2.84381 D19 0.68626 0.00001 0.00000 0.00002 0.00002 0.68628 D20 2.84379 0.00000 0.00000 -0.00006 -0.00006 2.84374 D21 -1.41659 0.00001 0.00000 0.00005 0.00005 -1.41654 D22 -1.43866 0.00000 0.00000 0.00002 0.00002 -1.43864 D23 0.71887 0.00000 0.00000 -0.00006 -0.00006 0.71881 D24 2.74167 0.00001 0.00000 0.00005 0.00005 2.74172 D25 2.83896 0.00000 0.00000 -0.00002 -0.00002 2.83894 D26 -1.28670 -0.00001 0.00000 -0.00010 -0.00010 -1.28679 D27 0.73610 0.00000 0.00000 0.00002 0.00002 0.73612 D28 2.41999 0.00000 0.00000 0.00025 0.00025 2.42024 D29 0.27713 0.00000 0.00000 0.00035 0.00035 0.27749 D30 -1.75172 0.00001 0.00000 0.00042 0.00042 -1.75131 D31 -0.72522 -0.00001 0.00000 -0.00003 -0.00003 -0.72525 D32 -2.86808 0.00000 0.00000 0.00008 0.00008 -2.86801 D33 1.38624 0.00000 0.00000 0.00014 0.00014 1.38639 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.13773 -0.00001 0.00000 -0.00029 -0.00029 3.13744 D36 -3.13772 0.00001 0.00000 0.00029 0.00029 -3.13743 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D38 0.72523 0.00001 0.00000 0.00004 0.00004 0.72527 D39 -1.38624 0.00000 0.00000 -0.00014 -0.00014 -1.38637 D40 2.86809 0.00000 0.00000 -0.00007 -0.00007 2.86802 D41 -2.41998 0.00000 0.00000 -0.00024 -0.00024 -2.42022 D42 1.75174 -0.00001 0.00000 -0.00041 -0.00041 1.75133 D43 -0.27713 0.00000 0.00000 -0.00034 -0.00034 -0.27747 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000389 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-4.838204D-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(1,14) 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(4,9) 1.54 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0843 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5003 -DE/DX = 0.0 ! ! R10 R(7,12) 1.3377 -DE/DX = -0.0001 ! ! R11 R(9,10) 1.106 -DE/DX = 0.0001 ! ! R12 R(9,11) 1.1109 -DE/DX = 0.0 ! ! 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) 105.9343 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6461 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.9599 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6835 -DE/DX = 0.0 ! ! A5 A(3,1,14) 108.518 -DE/DX = 0.0 ! ! A6 A(4,1,14) 114.7288 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.6835 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6461 -DE/DX = 0.0 ! ! A9 A(1,4,9) 114.729 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9343 -DE/DX = 0.0 ! ! A11 A(5,4,9) 108.518 -DE/DX = 0.0 ! ! A12 A(6,4,9) 108.9599 -DE/DX = 0.0 ! ! A13 A(8,7,9) 116.8868 -DE/DX = 0.0 ! ! A14 A(8,7,12) 123.306 -DE/DX = 0.0 ! ! A15 A(9,7,12) 119.8069 -DE/DX = 0.0 ! ! A16 A(4,9,7) 111.799 -DE/DX = 0.0 ! ! A17 A(4,9,10) 109.5987 -DE/DX = 0.0 ! ! A18 A(4,9,11) 109.5092 -DE/DX = 0.0 ! ! A19 A(7,9,10) 111.0826 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.6612 -DE/DX = 0.0 ! ! A21 A(10,9,11) 106.0109 -DE/DX = 0.0 ! ! A22 A(7,12,13) 123.306 -DE/DX = 0.0 ! ! A23 A(7,12,14) 119.8068 -DE/DX = 0.0 ! ! A24 A(13,12,14) 116.8868 -DE/DX = 0.0 ! ! A25 A(1,14,12) 111.7986 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.5093 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.5988 -DE/DX = 0.0 ! ! A28 A(12,14,15) 108.6613 -DE/DX = 0.0 ! ! A29 A(12,14,16) 111.0826 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.0109 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -115.3671 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0015 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 122.9739 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0016 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 115.3702 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) -121.6574 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 121.6605 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -122.9709 -DE/DX = 0.0 ! ! D9 D(14,1,4,9) 0.0015 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) -162.6623 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -42.1777 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) 73.7202 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) 82.4271 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -157.0883 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) -41.1903 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) -39.322 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 81.1626 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -162.9395 -DE/DX = 0.0 ! ! D19 D(1,4,9,7) 39.3198 -DE/DX = 0.0 ! ! D20 D(1,4,9,10) 162.9374 -DE/DX = 0.0 ! ! D21 D(1,4,9,11) -81.1648 -DE/DX = 0.0 ! ! D22 D(5,4,9,7) -82.4294 -DE/DX = 0.0 ! ! D23 D(5,4,9,10) 41.1882 -DE/DX = 0.0 ! ! D24 D(5,4,9,11) 157.086 -DE/DX = 0.0 ! ! D25 D(6,4,9,7) 162.6601 -DE/DX = 0.0 ! ! D26 D(6,4,9,10) -73.7223 -DE/DX = 0.0 ! ! D27 D(6,4,9,11) 42.1756 -DE/DX = 0.0 ! ! D28 D(8,7,9,4) 138.6554 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) 15.8785 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) -100.3664 -DE/DX = 0.0 ! ! D31 D(12,7,9,4) -41.5523 -DE/DX = 0.0 ! ! D32 D(12,7,9,10) -164.3291 -DE/DX = 0.0 ! ! D33 D(12,7,9,11) 79.4259 -DE/DX = 0.0 ! ! D34 D(8,7,12,13) 0.0 -DE/DX = 0.0 ! ! D35 D(8,7,12,14) 179.7785 -DE/DX = 0.0 ! ! D36 D(9,7,12,13) -179.7783 -DE/DX = 0.0 ! ! D37 D(9,7,12,14) 0.0002 -DE/DX = 0.0 ! ! D38 D(7,12,14,1) 41.5527 -DE/DX = 0.0 ! ! D39 D(7,12,14,15) -79.4254 -DE/DX = 0.0 ! ! D40 D(7,12,14,16) 164.3294 -DE/DX = 0.0 ! ! D41 D(13,12,14,1) -138.6548 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) 100.367 -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 Feb 27 17:10:52 2017.