Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4196. 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 20-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\Jmol ver\j1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # pm6 geom=connectivity integral=grid=ultrafine opt=noeigen pop=full g fprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 1.45485 -0.69415 -0.25403 H 1.28977 -1.2459 -1.17154 H 1.98114 -1.25154 0.51067 C 1.45821 0.68755 -0.25398 H 1.98716 1.2423 0.51083 H 1.29559 1.24039 -1.17127 C -1.26203 -0.70255 -0.28508 C -1.25836 0.70851 -0.28504 H -1.84973 -1.21825 -1.04406 H -1.84323 1.22724 -1.04415 C -0.38326 -1.40959 0.50958 H -0.27228 -2.48028 0.40051 H -0.06663 -1.04083 1.48027 C -0.37616 1.4111 0.5098 H -0.25981 2.48123 0.40085 H -0.06155 1.04038 1.48033 Add virtual bond connecting atoms C11 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C4 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 estimate D2E/DX2 ! ! R2 R(1,3) 1.0828 estimate D2E/DX2 ! ! R3 R(1,4) 1.3817 estimate D2E/DX2 ! ! R4 R(1,11) 2.1151 estimate D2E/DX2 ! ! R5 R(4,5) 1.0828 estimate D2E/DX2 ! ! R6 R(4,6) 1.0833 estimate D2E/DX2 ! ! R7 R(4,14) 2.1147 estimate D2E/DX2 ! ! R8 R(7,8) 1.4111 estimate D2E/DX2 ! ! R9 R(7,9) 1.0897 estimate D2E/DX2 ! ! R10 R(7,11) 1.3797 estimate D2E/DX2 ! ! R11 R(8,10) 1.0897 estimate D2E/DX2 ! ! R12 R(8,14) 1.3797 estimate D2E/DX2 ! ! R13 R(11,12) 1.0819 estimate D2E/DX2 ! ! R14 R(11,13) 1.0856 estimate D2E/DX2 ! ! R15 R(14,15) 1.0819 estimate D2E/DX2 ! ! R16 R(14,16) 1.0855 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.2073 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.6456 estimate D2E/DX2 ! ! A3 A(2,1,11) 90.061 estimate D2E/DX2 ! ! A4 A(3,1,4) 120.9015 estimate D2E/DX2 ! ! A5 A(3,1,11) 89.6165 estimate D2E/DX2 ! ! A6 A(4,1,11) 109.8988 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.8995 estimate D2E/DX2 ! ! A8 A(1,4,6) 120.66 estimate D2E/DX2 ! ! A9 A(1,4,14) 109.8805 estimate D2E/DX2 ! ! A10 A(5,4,6) 114.203 estimate D2E/DX2 ! ! A11 A(5,4,14) 89.6183 estimate D2E/DX2 ! ! A12 A(6,4,14) 90.0573 estimate D2E/DX2 ! ! A13 A(8,7,9) 118.3383 estimate D2E/DX2 ! ! A14 A(8,7,11) 120.7157 estimate D2E/DX2 ! ! A15 A(9,7,11) 120.1428 estimate D2E/DX2 ! ! A16 A(7,8,10) 118.3348 estimate D2E/DX2 ! ! A17 A(7,8,14) 120.7234 estimate D2E/DX2 ! ! A18 A(10,8,14) 120.1389 estimate D2E/DX2 ! ! A19 A(1,11,7) 99.9179 estimate D2E/DX2 ! ! A20 A(1,11,12) 102.0761 estimate D2E/DX2 ! ! A21 A(1,11,13) 87.3888 estimate D2E/DX2 ! ! A22 A(7,11,12) 120.9567 estimate D2E/DX2 ! ! A23 A(7,11,13) 121.7823 estimate D2E/DX2 ! ! A24 A(12,11,13) 113.3526 estimate D2E/DX2 ! ! A25 A(4,14,8) 99.9243 estimate D2E/DX2 ! ! A26 A(4,14,15) 102.0505 estimate D2E/DX2 ! ! A27 A(4,14,16) 87.4012 estimate D2E/DX2 ! ! A28 A(8,14,15) 120.958 estimate D2E/DX2 ! ! A29 A(8,14,16) 121.7666 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.3695 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -155.5188 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0158 estimate D2E/DX2 ! ! D3 D(2,1,4,14) 102.4667 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -0.0055 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 155.5291 estimate D2E/DX2 ! ! D6 D(3,1,4,14) -102.02 estimate D2E/DX2 ! ! D7 D(11,1,4,5) 102.0203 estimate D2E/DX2 ! ! D8 D(11,1,4,6) -102.4451 estimate D2E/DX2 ! ! D9 D(11,1,4,14) 0.0058 estimate D2E/DX2 ! ! D10 D(2,1,11,7) -70.7937 estimate D2E/DX2 ! ! D11 D(2,1,11,12) 54.0556 estimate D2E/DX2 ! ! D12 D(2,1,11,13) 167.3853 estimate D2E/DX2 ! ! D13 D(3,1,11,7) 174.9989 estimate D2E/DX2 ! ! D14 D(3,1,11,12) -60.1518 estimate D2E/DX2 ! ! D15 D(3,1,11,13) 53.1779 estimate D2E/DX2 ! ! D16 D(4,1,11,7) 52.0587 estimate D2E/DX2 ! ! D17 D(4,1,11,12) 176.908 estimate D2E/DX2 ! ! D18 D(4,1,11,13) -69.7622 estimate D2E/DX2 ! ! D19 D(1,4,14,8) -52.0712 estimate D2E/DX2 ! ! D20 D(1,4,14,15) -176.915 estimate D2E/DX2 ! ! D21 D(1,4,14,16) 69.7363 estimate D2E/DX2 ! ! D22 D(5,4,14,8) -175.0057 estimate D2E/DX2 ! ! D23 D(5,4,14,15) 60.1504 estimate D2E/DX2 ! ! D24 D(5,4,14,16) -53.1983 estimate D2E/DX2 ! ! D25 D(6,4,14,8) 70.7911 estimate D2E/DX2 ! ! D26 D(6,4,14,15) -54.0528 estimate D2E/DX2 ! ! D27 D(6,4,14,16) -167.4014 estimate D2E/DX2 ! ! D28 D(9,7,8,10) -0.012 estimate D2E/DX2 ! ! D29 D(9,7,8,14) -169.7647 estimate D2E/DX2 ! ! D30 D(11,7,8,10) 169.7398 estimate D2E/DX2 ! ! D31 D(11,7,8,14) -0.0129 estimate D2E/DX2 ! ! D32 D(8,7,11,1) -59.6046 estimate D2E/DX2 ! ! D33 D(8,7,11,12) -170.2476 estimate D2E/DX2 ! ! D34 D(8,7,11,13) 33.4868 estimate D2E/DX2 ! ! D35 D(9,7,11,1) 109.9628 estimate D2E/DX2 ! ! D36 D(9,7,11,12) -0.6801 estimate D2E/DX2 ! ! D37 D(9,7,11,13) -156.9457 estimate D2E/DX2 ! ! D38 D(7,8,14,4) 59.6422 estimate D2E/DX2 ! ! D39 D(7,8,14,15) 170.2585 estimate D2E/DX2 ! ! D40 D(7,8,14,16) -33.4648 estimate D2E/DX2 ! ! D41 D(10,8,14,4) -109.9263 estimate D2E/DX2 ! ! D42 D(10,8,14,15) 0.6901 estimate D2E/DX2 ! ! D43 D(10,8,14,16) 156.9667 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 1.454851 -0.694148 -0.254026 2 1 0 1.289771 -1.245896 -1.171536 3 1 0 1.981143 -1.251536 0.510672 4 6 0 1.458213 0.687551 -0.253980 5 1 0 1.987156 1.242296 0.510832 6 1 0 1.295592 1.240391 -1.171271 7 6 0 -1.262031 -0.702551 -0.285075 8 6 0 -1.258361 0.708513 -0.285040 9 1 0 -1.849725 -1.218247 -1.044057 10 1 0 -1.843228 1.227238 -1.044147 11 6 0 -0.383255 -1.409592 0.509582 12 1 0 -0.272284 -2.480275 0.400513 13 1 0 -0.066626 -1.040829 1.480265 14 6 0 -0.376157 1.411102 0.509797 15 1 0 -0.259812 2.481228 0.400848 16 1 0 -0.061547 1.040376 1.480327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083283 0.000000 3 H 1.082787 1.818750 0.000000 4 C 1.381703 2.146741 2.149001 0.000000 5 H 2.148993 3.083473 2.493839 1.082802 0.000000 6 H 2.146891 2.486294 3.083604 1.083282 1.818718 7 C 2.717072 2.755491 3.384195 3.055009 3.869511 8 C 3.054495 3.331451 3.869023 2.716832 3.384039 9 H 3.437885 3.142205 4.134470 3.898556 4.815974 10 H 3.897864 3.993533 4.815350 3.437316 4.134009 11 C 2.115087 2.377387 2.369675 2.893448 3.556875 12 H 2.569371 2.536739 2.569021 3.668529 4.356004 13 H 2.332991 2.985618 2.275492 2.884447 3.220323 14 C 2.892766 3.558347 3.556193 2.114662 2.369334 15 H 3.667689 4.331865 4.355166 2.568596 2.568251 16 H 2.883750 3.753062 3.219577 2.332804 2.275495 6 7 8 9 10 6 H 0.000000 7 C 3.331937 0.000000 8 C 2.755173 1.411069 0.000000 9 H 3.994259 1.089670 2.153653 0.000000 10 H 3.141421 2.153617 1.089674 2.445494 0.000000 11 C 3.558961 1.379722 2.425614 2.144980 3.390939 12 H 4.332678 2.147075 3.407448 2.483509 4.277915 13 H 3.753698 2.158669 2.756217 3.095662 3.830548 14 C 2.376947 2.425721 1.379739 3.391068 2.144958 15 H 2.535846 3.407548 2.147105 4.278047 2.483487 16 H 2.985432 2.756012 2.158476 3.830336 3.095525 11 12 13 14 15 11 C 0.000000 12 H 1.081930 0.000000 13 H 1.085572 1.811122 0.000000 14 C 2.820703 3.894297 2.655105 0.000000 15 H 3.894296 4.961519 3.688814 1.081931 0.000000 16 H 2.654842 3.688549 2.081211 1.085516 1.811253 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454852 -0.694145 -0.254026 2 1 0 1.289773 -1.245894 -1.171536 3 1 0 1.981145 -1.251532 0.510672 4 6 0 1.458212 0.687554 -0.253980 5 1 0 1.987154 1.242300 0.510832 6 1 0 1.295590 1.240393 -1.171271 7 6 0 -1.262030 -0.702553 -0.285075 8 6 0 -1.258362 0.708511 -0.285040 9 1 0 -1.849723 -1.218250 -1.044057 10 1 0 -1.843230 1.227235 -1.044147 11 6 0 -0.383252 -1.409593 0.509582 12 1 0 -0.272280 -2.480275 0.400513 13 1 0 -0.066624 -1.040829 1.480265 14 6 0 -0.376160 1.411101 0.509797 15 1 0 -0.259816 2.481228 0.400848 16 1 0 -0.061549 1.040376 1.480327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989927 3.8660933 2.4555082 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.749272329791 -1.311744472306 -0.480039324146 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 2.437318228068 -2.354397651639 -2.213881948330 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 3.743821983313 -2.365053340888 0.965030470219 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.755620860346 1.299288247278 -0.479952396744 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.755176371701 2.347606181109 0.965332826400 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 2.448309814860 2.344003886029 -2.213381170905 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 -2.384890556809 -1.327633139213 -0.538713430846 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 C8 Shell 8 SP 6 bf 17 - 20 -2.377960091104 1.338891389317 -0.538647290432 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -3.495469501838 -2.302159358350 -1.972981550636 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -3.483200320540 2.319137575957 -1.973151625988 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -0.724242164894 -2.663743986424 0.962970668734 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -0.514533701914 -4.687041251772 0.756860129146 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -0.125901331214 -1.966881824858 2.797295700582 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 -0.710838542299 2.666595202533 0.963376959853 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 -0.490982017751 4.688840668388 0.757493187401 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -0.116310534867 1.966025668910 2.797412863602 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0460642244 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) = 0.112860217952 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 1.0054 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95269 -0.92624 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53049 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32535 Alpha virt. eigenvalues -- 0.01731 0.03068 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20971 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23497 0.23825 0.23973 0.24447 Alpha virt. eigenvalues -- 0.24463 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95269 -0.92624 -0.80597 -0.75185 1 1 C 1S 0.27701 0.50608 -0.11984 -0.12806 -0.40899 2 1PX -0.04575 0.04523 0.03294 -0.05757 -0.03626 3 1PY 0.06299 0.14400 0.08491 -0.08294 0.27853 4 1PZ 0.01254 -0.00511 -0.01089 0.06216 0.00322 5 2 H 1S 0.11892 0.19657 -0.08227 -0.05944 -0.27196 6 3 H 1S 0.11318 0.21061 -0.07952 -0.01911 -0.28970 7 4 C 1S 0.27707 0.50630 0.11880 -0.12788 0.40903 8 1PX -0.04609 0.04445 -0.03269 -0.05717 0.03761 9 1PY -0.06273 -0.14406 0.08538 0.08333 0.27839 10 1PZ 0.01255 -0.00509 0.01094 0.06217 -0.00320 11 5 H 1S 0.11322 0.21076 0.07908 -0.01898 0.28971 12 6 H 1S 0.11896 0.19670 0.08188 -0.05931 0.27201 13 7 C 1S 0.42077 -0.30426 -0.28766 -0.26953 0.18321 14 1PX 0.08933 0.01559 -0.08261 0.14939 -0.01640 15 1PY 0.06831 -0.06929 0.20492 -0.20441 -0.12106 16 1PZ 0.05897 -0.01168 -0.06468 0.17737 0.00863 17 8 C 1S 0.42084 -0.30375 0.28804 -0.26963 -0.18311 18 1PX 0.08900 0.01612 0.08360 0.15042 0.01567 19 1PY -0.06872 0.06957 0.20443 0.20356 -0.12118 20 1PZ 0.05899 -0.01156 0.06472 0.17739 -0.00879 21 9 H 1S 0.13873 -0.12374 -0.13510 -0.18301 0.11915 22 10 H 1S 0.13876 -0.12351 0.13527 -0.18307 -0.11901 23 11 C 1S 0.34926 -0.08977 -0.47053 0.36876 0.04125 24 1PX -0.04125 0.11773 0.05598 0.05823 -0.16469 25 1PY 0.09856 -0.04011 0.01098 -0.08514 0.02345 26 1PZ -0.05784 0.03553 0.05754 0.12098 -0.05074 27 12 H 1S 0.12140 -0.01651 -0.22678 0.21656 -0.00736 28 13 H 1S 0.16144 -0.00791 -0.17526 0.23630 -0.03407 29 14 C 1S 0.34941 -0.08889 0.47064 0.36866 -0.04142 30 1PX -0.04170 0.11788 -0.05609 0.05871 0.16482 31 1PY -0.09835 0.03954 0.01123 0.08480 0.02271 32 1PZ -0.05788 0.03541 -0.05759 0.12100 0.05063 33 15 H 1S 0.12148 -0.01608 0.22681 0.21650 0.00735 34 16 H 1S 0.16153 -0.00759 0.17525 0.23627 0.03388 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53049 -0.51235 1 1 C 1S -0.14375 0.01045 -0.00304 -0.02073 0.02201 2 1PX -0.03160 0.00540 0.20016 -0.11034 -0.11437 3 1PY 0.09370 -0.09577 -0.04510 -0.19051 0.56170 4 1PZ 0.04960 -0.13630 0.42617 -0.22194 -0.03001 5 2 H 1S -0.12463 0.11920 -0.24213 0.19869 -0.17000 6 3 H 1S -0.07768 -0.02110 0.28215 -0.07453 -0.25533 7 4 C 1S 0.14379 0.01024 -0.00304 -0.02075 0.02214 8 1PX 0.03204 0.00577 0.20041 -0.10944 -0.11704 9 1PY 0.09360 0.09562 0.04409 0.19106 -0.56111 10 1PZ -0.04980 -0.13626 0.42617 -0.22191 -0.02983 11 5 H 1S 0.07761 -0.02127 0.28217 -0.07455 -0.25511 12 6 H 1S 0.12480 0.11906 -0.24210 0.19868 -0.17015 13 7 C 1S -0.28059 0.00143 0.02500 -0.01987 -0.01989 14 1PX 0.07087 -0.13109 -0.20754 -0.18573 -0.14069 15 1PY 0.16639 -0.29691 0.03856 0.28664 -0.05487 16 1PZ 0.11730 -0.23175 -0.13223 -0.16010 -0.07114 17 8 C 1S 0.28061 0.00127 0.02508 -0.01993 -0.01966 18 1PX -0.07003 -0.12951 -0.20774 -0.18716 -0.13984 19 1PY 0.16687 0.29752 -0.03744 -0.28571 0.05558 20 1PZ -0.11747 -0.23168 -0.13226 -0.16012 -0.07043 21 9 H 1S -0.25953 0.24402 0.13825 0.04723 0.10242 22 10 H 1S 0.25965 0.24388 0.13831 0.04717 0.10195 23 11 C 1S 0.23979 0.05998 -0.00917 -0.00423 0.02868 24 1PX 0.14965 -0.01637 0.08283 0.24086 0.00974 25 1PY -0.11969 -0.34606 -0.09899 -0.04878 -0.05002 26 1PZ 0.25296 -0.15542 0.15884 0.30683 0.14765 27 12 H 1S 0.18747 0.26302 0.05774 0.03521 0.03455 28 13 H 1S 0.24393 -0.14803 0.10468 0.23691 0.10493 29 14 C 1S -0.23978 0.06014 -0.00921 -0.00421 0.02888 30 1PX -0.15020 -0.01460 0.08326 0.24105 0.00969 31 1PY -0.11871 0.34633 0.09850 0.04764 0.04810 32 1PZ -0.25313 -0.15530 0.15881 0.30681 0.14806 33 15 H 1S -0.18732 0.26320 0.05769 0.03531 0.03323 34 16 H 1S -0.24403 -0.14800 0.10462 0.23684 0.10562 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44021 -0.42925 1 1 C 1S 0.02239 -0.01001 0.00111 0.00356 -0.00036 2 1PX 0.00002 -0.30349 -0.11772 0.16871 -0.15877 3 1PY -0.00244 0.03493 -0.00169 0.10818 0.00129 4 1PZ 0.04551 0.18846 -0.27063 -0.04949 -0.37572 5 2 H 1S -0.02487 -0.09087 0.20015 -0.03117 0.27945 6 3 H 1S 0.03451 -0.02582 -0.20528 -0.00893 -0.28243 7 4 C 1S -0.02231 -0.01009 -0.00104 0.00357 0.00033 8 1PX -0.00056 -0.30273 0.12063 0.16832 0.15849 9 1PY -0.00462 -0.03355 -0.00198 -0.10898 0.00064 10 1PZ -0.04545 0.19078 0.26880 -0.04925 0.37588 11 5 H 1S -0.03545 -0.02413 0.20551 -0.00872 0.28248 12 6 H 1S 0.02411 -0.09258 -0.19928 -0.03138 -0.27946 13 7 C 1S 0.06364 -0.02337 -0.06549 0.04697 0.02028 14 1PX 0.14258 0.28626 0.25005 -0.04150 -0.14701 15 1PY 0.00365 0.18423 0.02403 0.38712 0.00559 16 1PZ 0.20121 -0.27524 0.20792 0.19831 -0.13767 17 8 C 1S -0.06371 -0.02276 0.06569 0.04695 -0.02031 18 1PX -0.14294 0.28310 -0.25241 -0.04324 0.14722 19 1PY 0.00443 -0.18547 0.02679 -0.38690 0.00518 20 1PZ -0.20144 -0.27707 -0.20550 0.19867 0.13742 21 9 H 1S -0.12680 -0.05575 -0.27247 -0.22229 0.16198 22 10 H 1S 0.12705 -0.05327 0.27288 -0.22265 -0.16179 23 11 C 1S 0.05078 0.00724 0.05268 0.00569 -0.01053 24 1PX -0.08621 0.31217 -0.11523 -0.07499 0.10624 25 1PY 0.48478 -0.04735 -0.01091 -0.32972 0.05679 26 1PZ 0.11797 -0.22770 -0.29372 -0.03726 0.23660 27 12 H 1S -0.34727 0.08535 0.05350 0.26967 -0.06273 28 13 H 1S 0.18683 -0.09225 -0.20011 -0.15836 0.18450 29 14 C 1S -0.05065 0.00678 -0.05272 0.00577 0.01053 30 1PX 0.08870 0.31356 0.11234 -0.07365 -0.10573 31 1PY 0.48458 0.04550 -0.01174 0.33008 0.05699 32 1PZ -0.11742 -0.22491 0.29577 -0.03751 -0.23672 33 15 H 1S 0.34745 0.08470 -0.05409 0.26970 0.06245 34 16 H 1S -0.18653 -0.09032 0.20086 -0.15861 -0.18440 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32535 0.01731 0.03068 0.09826 1 1 C 1S -0.02624 -0.07491 -0.04544 0.07007 -0.05846 2 1PX -0.21336 0.47963 0.21467 -0.48717 0.34849 3 1PY 0.02418 0.09864 0.04168 -0.06909 0.05547 4 1PZ 0.10727 -0.18686 -0.09105 0.19701 -0.14646 5 2 H 1S -0.07591 -0.02282 -0.04269 -0.03135 0.00197 6 3 H 1S -0.05222 -0.00958 -0.04845 -0.04311 -0.00076 7 4 C 1S 0.02491 -0.07531 -0.04522 -0.07012 0.05846 8 1PX 0.22224 0.47503 0.21330 0.48725 -0.34834 9 1PY 0.02123 -0.10134 -0.04258 -0.07146 0.05710 10 1PZ -0.11071 -0.18492 -0.09061 -0.19724 0.14656 11 5 H 1S 0.05202 -0.01060 -0.04859 0.04301 0.00081 12 6 H 1S 0.07545 -0.02421 -0.04279 0.03121 -0.00191 13 7 C 1S 0.00043 -0.00635 0.00423 0.01675 0.05366 14 1PX 0.20991 0.33975 -0.22877 -0.34377 -0.30369 15 1PY 0.03491 0.02058 -0.04674 -0.00843 -0.00209 16 1PZ -0.25699 -0.29423 0.20886 0.29268 0.29859 17 8 C 1S -0.00058 -0.00636 0.00424 -0.01675 -0.05366 18 1PX -0.20336 0.34364 -0.22916 0.34332 0.30377 19 1PY 0.03562 -0.02300 0.04796 -0.01009 -0.00365 20 1PZ 0.25134 -0.29890 0.20932 -0.29219 -0.29856 21 9 H 1S 0.05382 0.00620 0.03357 -0.01090 -0.00097 22 10 H 1S -0.05366 0.00713 0.03356 0.01101 0.00100 23 11 C 1S 0.05794 0.04392 0.08129 -0.01812 0.04922 24 1PX 0.46877 0.03107 0.48018 0.03079 0.34812 25 1PY 0.15932 0.03676 0.14356 -0.00633 0.09734 26 1PZ -0.26402 0.04497 -0.28365 -0.02187 -0.17984 27 12 H 1S -0.04141 -0.00843 -0.00709 -0.00180 0.02128 28 13 H 1S 0.00756 0.09701 -0.01199 -0.07277 -0.01738 29 14 C 1S -0.05707 0.04504 0.08122 0.01827 -0.04925 30 1PX -0.46723 0.03954 0.47947 -0.02978 -0.34780 31 1PY 0.16082 -0.03986 -0.14585 -0.00646 0.09910 32 1PZ 0.26472 0.04000 -0.28362 0.02126 0.17995 33 15 H 1S 0.04121 -0.00910 -0.00708 0.00188 -0.02131 34 16 H 1S -0.00572 0.09710 -0.01210 0.07272 0.01733 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20971 0.21010 0.21629 1 1 C 1S 0.01088 0.00311 0.20533 -0.02245 0.01626 2 1PX -0.00017 -0.01141 -0.06447 -0.17298 -0.00055 3 1PY 0.02356 -0.00182 0.62733 0.02979 -0.01601 4 1PZ 0.00050 -0.00452 0.03110 -0.39881 -0.04772 5 2 H 1S 0.00329 -0.00747 0.17137 -0.36337 -0.06331 6 3 H 1S 0.00905 0.00537 0.16034 0.41453 0.02804 7 4 C 1S -0.01086 0.00307 -0.20473 -0.02755 0.01605 8 1PX 0.00031 -0.01142 0.07190 -0.17146 -0.00053 9 1PY 0.02358 0.00191 0.62752 -0.01291 0.01632 10 1PZ -0.00048 -0.00453 -0.02083 -0.39965 -0.04775 11 5 H 1S -0.00909 0.00537 -0.17085 0.41038 0.02808 12 6 H 1S -0.00328 -0.00746 -0.16201 -0.36785 -0.06335 13 7 C 1S 0.14335 0.07193 -0.00648 0.02404 -0.24200 14 1PX -0.05565 0.29651 -0.00674 0.00103 -0.07161 15 1PY 0.56939 -0.06294 -0.03679 -0.01769 0.15074 16 1PZ -0.04737 0.29509 0.00629 0.00466 -0.06949 17 8 C 1S -0.14342 0.07220 0.00595 0.02419 -0.24199 18 1PX 0.05847 0.29689 0.00654 0.00133 -0.07294 19 1PY 0.56904 0.06153 -0.03720 0.01680 -0.15066 20 1PZ 0.04727 0.29532 -0.00637 0.00453 -0.06993 21 9 H 1S 0.11079 0.31090 -0.01429 -0.02098 0.16631 22 10 H 1S -0.11086 0.31081 0.01477 -0.02058 0.16585 23 11 C 1S 0.03963 -0.14399 -0.02903 -0.01906 0.14524 24 1PX -0.12949 0.21983 0.00098 0.00910 -0.10815 25 1PY 0.22631 -0.08979 0.00238 -0.04001 0.40437 26 1PZ -0.02691 0.31172 -0.00537 -0.01843 0.08036 27 12 H 1S 0.24694 0.04565 0.02690 -0.02793 0.29848 28 13 H 1S -0.07528 -0.20580 0.01920 0.03894 -0.28640 29 14 C 1S -0.03947 -0.14412 0.02940 -0.01827 0.14517 30 1PX 0.13053 0.22045 -0.00115 0.00932 -0.11062 31 1PY 0.22558 0.08879 0.00150 0.04004 -0.40373 32 1PZ 0.02695 0.31194 0.00574 -0.01818 0.07935 33 15 H 1S -0.24697 0.04561 -0.02626 -0.02863 0.29832 34 16 H 1S 0.07520 -0.20587 -0.02000 0.03833 -0.28538 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23497 0.23825 1 1 C 1S -0.00708 -0.08884 0.09888 -0.47064 -0.02700 2 1PX -0.01919 -0.03850 0.02222 -0.13212 0.00484 3 1PY -0.00759 -0.02381 -0.06795 -0.03104 -0.04025 4 1PZ 0.00278 -0.01451 -0.01959 -0.06252 0.02912 5 2 H 1S 0.00439 0.03582 -0.10332 0.25264 0.01899 6 3 H 1S 0.00307 0.07149 -0.07792 0.40765 -0.02307 7 4 C 1S 0.00709 0.08894 0.09947 0.47096 0.02690 8 1PX 0.01915 0.03841 0.02273 0.13197 -0.00504 9 1PY -0.00768 -0.02391 0.06785 -0.03141 -0.04028 10 1PZ -0.00276 0.01449 -0.01959 0.06257 -0.02908 11 5 H 1S -0.00309 -0.07157 -0.07841 -0.40800 0.02311 12 6 H 1S -0.00438 -0.03593 -0.10370 -0.25293 -0.01887 13 7 C 1S 0.35232 0.34021 -0.00666 -0.07367 -0.15153 14 1PX 0.24875 -0.13147 -0.05826 0.04265 -0.07938 15 1PY -0.03207 0.05586 0.03324 0.00472 -0.28425 16 1PZ 0.17410 -0.15558 -0.08050 0.07045 -0.10162 17 8 C 1S -0.35190 -0.34061 -0.00627 0.07362 0.15140 18 1PX -0.24857 0.13166 -0.05830 -0.04248 0.07796 19 1PY -0.03054 0.05493 -0.03340 0.00494 -0.28473 20 1PZ -0.17385 0.15555 -0.08044 -0.07032 0.10173 21 9 H 1S -0.04815 -0.39961 -0.05154 0.11428 -0.11017 22 10 H 1S 0.04809 0.39994 -0.05153 -0.11410 0.11037 23 11 C 1S -0.21345 -0.16687 0.39963 -0.00863 -0.18676 24 1PX 0.23208 -0.01969 0.04544 0.01072 -0.05001 25 1PY -0.03975 -0.11536 -0.14249 0.01527 0.36998 26 1PZ 0.34149 -0.15104 0.14473 -0.01133 0.00771 27 12 H 1S 0.14825 -0.00103 -0.38411 0.00029 0.43441 28 13 H 1S -0.20138 0.31386 -0.32128 -0.00269 0.02489 29 14 C 1S 0.21321 0.16706 0.39986 0.00802 0.18632 30 1PX -0.23191 0.01893 0.04622 -0.01081 0.05171 31 1PY -0.03775 -0.11621 0.14265 0.01516 0.36957 32 1PZ -0.34145 0.15119 0.14484 0.01109 -0.00798 33 15 H 1S -0.14883 0.00159 -0.38457 0.00027 -0.43400 34 16 H 1S 0.20167 -0.31436 -0.32140 0.00324 -0.02438 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24447 0.24463 0.24927 1 1 C 1S -0.04508 -0.10745 -0.35961 -0.06485 2 1PX -0.00370 0.16407 -0.05154 0.01045 3 1PY 0.03324 -0.00591 0.27302 0.01614 4 1PZ 0.00748 0.45118 0.04797 -0.00092 5 2 H 1S 0.04565 0.42619 0.37485 0.05689 6 3 H 1S 0.04083 -0.27127 0.33136 0.05584 7 4 C 1S -0.04516 0.10809 -0.35881 0.06490 8 1PX -0.00385 -0.16397 -0.05289 -0.01039 9 1PY -0.03324 -0.00456 -0.27286 0.01623 10 1PZ 0.00748 -0.45105 0.04717 0.00092 11 5 H 1S 0.04088 0.27052 0.33130 -0.05588 12 6 H 1S 0.04572 -0.42666 0.37379 -0.05695 13 7 C 1S -0.29820 0.01255 0.01759 0.06280 14 1PX 0.06875 0.01052 -0.03854 -0.19811 15 1PY 0.24334 0.02370 -0.01487 -0.05142 16 1PZ 0.12825 0.01418 -0.02863 -0.26122 17 8 C 1S -0.29822 -0.01259 0.01759 -0.06284 18 1PX 0.06738 -0.01032 -0.03848 0.19787 19 1PY -0.24354 0.02372 0.01507 -0.05250 20 1PZ 0.12812 -0.01412 -0.02864 0.26133 21 9 H 1S 0.39642 0.01117 -0.05132 -0.28371 22 10 H 1S 0.39626 -0.01106 -0.05133 0.28382 23 11 C 1S 0.09228 -0.00143 0.10167 0.31167 24 1PX -0.12708 0.00453 0.04624 0.02372 25 1PY -0.14288 -0.02440 0.01115 0.08930 26 1PZ -0.22891 -0.01056 0.05695 0.17352 27 12 H 1S -0.19913 -0.02423 -0.06162 -0.10437 28 13 H 1S 0.17225 0.01626 -0.12836 -0.38421 29 14 C 1S 0.09234 0.00124 0.10168 -0.31171 30 1PX -0.12631 -0.00474 0.04618 -0.02329 31 1PY 0.14336 -0.02438 -0.01139 0.08974 32 1PZ -0.22879 0.01046 0.05694 -0.17365 33 15 H 1S -0.19899 0.02437 -0.06161 0.10415 34 16 H 1S 0.17205 -0.01603 -0.12836 0.38444 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX 0.01093 1.02281 3 1PY -0.05842 -0.00965 1.02280 4 1PZ -0.00605 0.03903 0.00806 1.11572 5 2 H 1S 0.55445 -0.14541 -0.39614 -0.69511 0.85615 6 3 H 1S 0.55474 0.38291 -0.39956 0.59513 -0.01059 7 4 C 1S 0.30559 -0.07275 0.49452 0.03030 -0.00744 8 1PX -0.07520 0.66179 0.04865 -0.22479 0.01688 9 1PY -0.49414 -0.05490 -0.64639 0.02059 0.01197 10 1PZ 0.03026 -0.22494 -0.01964 0.19363 0.00264 11 5 H 1S -0.00970 0.01898 -0.01504 -0.01897 0.07693 12 6 H 1S -0.00744 0.01680 -0.01207 0.00266 -0.02616 13 7 C 1S -0.00181 0.00221 0.00068 0.00571 0.00072 14 1PX -0.02103 -0.00763 0.02391 -0.00272 -0.02824 15 1PY -0.00423 0.00052 0.00592 -0.00783 -0.00421 16 1PZ 0.02367 0.01314 -0.02098 0.00323 0.02079 17 8 C 1S -0.00625 0.01331 0.00009 -0.00549 0.00161 18 1PX -0.03932 0.21618 0.02878 -0.08628 0.00248 19 1PY 0.00589 -0.02377 -0.00580 0.01131 0.00098 20 1PZ 0.02948 -0.17257 -0.02420 0.06742 -0.00104 21 9 H 1S 0.00421 -0.02530 -0.00136 0.00860 0.00669 22 10 H 1S 0.00346 -0.00330 -0.00006 0.00161 0.00308 23 11 C 1S 0.01371 -0.13447 -0.01910 0.04801 0.00667 24 1PX 0.10903 -0.40013 -0.08484 0.17387 0.01390 25 1PY 0.04797 -0.14810 -0.01678 0.05754 0.00268 26 1PZ -0.06664 0.22194 0.04935 -0.09423 -0.01081 27 12 H 1S -0.00498 0.00258 -0.00106 -0.00025 0.00619 28 13 H 1S 0.00531 -0.02224 0.00139 0.01237 0.00103 29 14 C 1S -0.00427 0.03245 0.00085 -0.01399 0.00882 30 1PX 0.00870 0.00857 -0.02248 -0.00303 0.03337 31 1PY 0.00406 -0.00734 0.01025 0.00282 -0.01349 32 1PZ -0.01254 0.01821 0.01450 -0.00979 -0.01841 33 15 H 1S 0.00903 0.00549 0.01365 -0.00215 -0.00232 34 16 H 1S -0.00851 0.05384 0.00721 -0.01924 0.00253 6 7 8 9 10 6 3 H 1S 0.86255 7 4 C 1S -0.00971 1.11899 8 1PX 0.01906 0.01128 1.02288 9 1PY 0.01495 0.05834 0.00963 1.02273 10 1PZ -0.01896 -0.00608 0.03900 -0.00824 1.11573 11 5 H 1S -0.02605 0.55471 0.38484 0.39762 0.59520 12 6 H 1S 0.07693 0.55447 -0.14357 0.39697 -0.69500 13 7 C 1S 0.00801 -0.00624 0.01331 -0.00015 -0.00549 14 1PX -0.03160 -0.03930 0.21603 -0.02984 -0.08630 15 1PY -0.00786 -0.00568 0.02261 -0.00576 -0.01087 16 1PZ 0.03350 0.02945 -0.17240 0.02503 0.06741 17 8 C 1S 0.00204 -0.00182 0.00220 -0.00069 0.00571 18 1PX 0.00865 -0.02101 -0.00775 -0.02386 -0.00270 19 1PY -0.00214 0.00434 -0.00045 0.00605 0.00785 20 1PZ -0.00719 0.02367 0.01326 0.02093 0.00324 21 9 H 1S 0.00014 0.00346 -0.00330 0.00007 0.00161 22 10 H 1S 0.00247 0.00421 -0.02530 0.00148 0.00861 23 11 C 1S -0.00044 -0.00426 0.03244 -0.00099 -0.01398 24 1PX 0.02487 0.00868 0.00877 0.02250 -0.00306 25 1PY 0.00033 -0.00410 0.00741 0.01010 -0.00282 26 1PZ -0.01252 -0.01254 0.01813 -0.01460 -0.00979 27 12 H 1S 0.00681 0.00903 0.00536 -0.01367 -0.00213 28 13 H 1S 0.00610 -0.00850 0.05381 -0.00747 -0.01926 29 14 C 1S 0.00896 0.01371 -0.13441 0.01973 0.04805 30 1PX 0.03434 0.10882 -0.39905 0.08667 0.17369 31 1PY -0.01425 -0.04850 0.14992 -0.01789 -0.05838 32 1PZ -0.02078 -0.06665 0.22173 -0.05041 -0.09426 33 15 H 1S -0.00197 -0.00497 0.00253 0.00106 -0.00023 34 16 H 1S 0.00585 0.00532 -0.02224 -0.00130 0.01235 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S -0.01059 0.85614 13 7 C 1S 0.00203 0.00161 1.10055 14 1PX 0.00864 0.00246 -0.05285 1.00966 15 1PY 0.00209 -0.00099 -0.02885 0.02687 0.99294 16 1PZ -0.00718 -0.00102 -0.03462 0.00532 0.02303 17 8 C 1S 0.00801 0.00072 0.28490 -0.01530 0.48762 18 1PX -0.03159 -0.02823 -0.01781 0.36966 -0.01621 19 1PY 0.00803 0.00437 -0.48752 0.01098 -0.64802 20 1PZ 0.03352 0.02079 0.03088 -0.24226 0.01718 21 9 H 1S 0.00247 0.00308 0.56720 -0.42656 -0.37892 22 10 H 1S 0.00015 0.00670 -0.01953 0.00761 -0.01995 23 11 C 1S 0.00896 0.00881 0.29857 0.36351 -0.23983 24 1PX 0.03442 0.03343 -0.33334 0.19818 0.30597 25 1PY 0.01409 0.01333 0.25703 0.34359 -0.06823 26 1PZ -0.02079 -0.01842 -0.27030 -0.51613 0.18207 27 12 H 1S -0.00197 -0.00233 -0.01343 -0.01602 0.00256 28 13 H 1S 0.00584 0.00252 0.00166 -0.02994 0.00615 29 14 C 1S -0.00044 0.00667 -0.00276 0.00706 -0.00750 30 1PX 0.02491 0.01391 0.00244 0.00224 0.02569 31 1PY -0.00047 -0.00275 0.01311 -0.01870 0.01552 32 1PZ 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34 16 H 1S -0.03437 0.00167 -0.02994 -0.00599 0.00068 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S -0.01511 0.86250 23 11 C 1S -0.01270 0.03982 1.12397 24 1PX 0.01417 -0.05905 0.03113 0.98524 25 1PY -0.00706 0.02683 -0.03055 0.00320 1.08811 26 1PZ 0.02011 -0.01999 0.03542 0.02450 0.04789 27 12 H 1S -0.01992 -0.01274 0.55284 0.07075 -0.80691 28 13 H 1S 0.07760 0.00759 0.55218 0.24769 0.30568 29 14 C 1S 0.03983 -0.01270 -0.03373 -0.04143 -0.02934 30 1PX -0.05917 0.01419 -0.04130 -0.22933 -0.07164 31 1PY -0.02654 0.00698 0.02955 0.07287 0.02696 32 1PZ -0.02002 0.02012 0.01852 0.12806 0.04429 33 15 H 1S -0.01274 -0.01992 0.01342 0.01324 0.00992 34 16 H 1S 0.00758 0.07759 0.00453 0.00090 0.01640 26 27 28 29 30 26 1PZ 1.07116 27 12 H 1S -0.10583 0.86535 28 13 H 1S 0.70775 -0.00632 0.85079 29 14 C 1S 0.01851 0.01342 0.00452 1.12397 30 1PX 0.12788 0.01320 0.00082 0.03125 0.98516 31 1PY -0.04491 -0.00998 -0.01639 0.03042 -0.00268 32 1PZ -0.11505 -0.00218 0.00240 0.03546 0.02428 33 15 H 1S 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0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.08814 32 1PZ 0.00000 1.07114 33 15 H 1S 0.00000 0.00000 0.86534 34 16 H 1S 0.00000 0.00000 0.00000 0.85079 Gross orbital populations: 1 1 1 C 1S 1.11900 2 1PX 1.02281 3 1PY 1.02280 4 1PZ 1.11572 5 2 H 1S 0.85615 6 3 H 1S 0.86255 7 4 C 1S 1.11899 8 1PX 1.02288 9 1PY 1.02273 10 1PZ 1.11573 11 5 H 1S 0.86255 12 6 H 1S 0.85614 13 7 C 1S 1.10055 14 1PX 1.00966 15 1PY 0.99294 16 1PZ 1.05069 17 8 C 1S 1.10055 18 1PX 1.00945 19 1PY 0.99323 20 1PZ 1.05072 21 9 H 1S 0.86250 22 10 H 1S 0.86250 23 11 C 1S 1.12397 24 1PX 0.98524 25 1PY 1.08811 26 1PZ 1.07116 27 12 H 1S 0.86535 28 13 H 1S 0.85079 29 14 C 1S 1.12397 30 1PX 0.98516 31 1PY 1.08814 32 1PZ 1.07114 33 15 H 1S 0.86534 34 16 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280334 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856146 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862554 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280335 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862552 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856139 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153840 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153948 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862499 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862499 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268484 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865347 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 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850788 0.000000 0.000000 0.000000 14 C 0.000000 4.268400 0.000000 0.000000 15 H 0.000000 0.000000 0.865338 0.000000 16 H 0.000000 0.000000 0.000000 0.850795 Mulliken charges: 1 1 C -0.280334 2 H 0.143854 3 H 0.137446 4 C -0.280335 5 H 0.137448 6 H 0.143861 7 C -0.153840 8 C -0.153948 9 H 0.137501 10 H 0.137501 11 C -0.268484 12 H 0.134653 13 H 0.149212 14 C -0.268400 15 H 0.134662 16 H 0.149205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000965 4 C 0.000974 7 C -0.016339 8 C -0.016448 11 C 0.015380 14 C 0.015467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5312 Y= -0.0010 Z= 0.1478 Tot= 0.5514 N-N= 1.440460642244D+02 E-N=-2.461418188437D+02 KE=-2.102714463021D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075201 2 O -0.952695 -0.971457 3 O -0.926237 -0.941274 4 O -0.805974 -0.818327 5 O -0.751848 -0.777575 6 O -0.656504 -0.680205 7 O -0.619257 -0.613078 8 O -0.588264 -0.586500 9 O -0.530494 -0.499588 10 O -0.512350 -0.489806 11 O -0.501754 -0.505160 12 O -0.462285 -0.453818 13 O -0.461051 -0.480585 14 O -0.440208 -0.447700 15 O -0.429254 -0.457717 16 O -0.327542 -0.360848 17 O -0.325346 -0.354734 18 V 0.017309 -0.260079 19 V 0.030677 -0.254559 20 V 0.098256 -0.218329 21 V 0.184946 -0.168048 22 V 0.193665 -0.188145 23 V 0.209710 -0.151720 24 V 0.210104 -0.237046 25 V 0.216291 -0.211583 26 V 0.218235 -0.178870 27 V 0.224916 -0.243711 28 V 0.229021 -0.244551 29 V 0.234967 -0.245831 30 V 0.238250 -0.189000 31 V 0.239730 -0.207068 32 V 0.244467 -0.201747 33 V 0.244627 -0.228598 34 V 0.249274 -0.209646 Total kinetic energy from orbitals=-2.102714463021D+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 0.000058216 0.000008300 -0.000022655 2 1 -0.000012694 -0.000023286 -0.000013728 3 1 -0.000015443 -0.000006356 0.000007600 4 6 0.000014234 -0.000012191 0.000025038 5 1 -0.000002803 0.000004070 0.000003689 6 1 0.000008463 0.000003108 -0.000028867 7 6 0.000015239 -0.000054031 0.000020664 8 6 -0.000026830 0.000076364 0.000004419 9 1 0.000008310 -0.000006550 -0.000008951 10 1 0.000000498 0.000007808 -0.000004997 11 6 -0.000023473 -0.000026513 0.000034091 12 1 0.000006259 0.000001734 -0.000007855 13 1 0.000000010 0.000020439 -0.000027535 14 6 -0.000030612 0.000013052 -0.000004264 15 1 -0.000006882 -0.000000044 0.000006979 16 1 0.000007507 -0.000005904 0.000016374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076364 RMS 0.000021811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068209 RMS 0.000012212 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 --- 0.00923 0.01461 0.02168 0.02295 0.02476 Eigenvalues --- 0.03986 0.04518 0.04745 0.05045 0.05306 Eigenvalues --- 0.05372 0.06260 0.06891 0.07030 0.07579 Eigenvalues --- 0.07951 0.08080 0.08448 0.08709 0.08853 Eigenvalues --- 0.09013 0.10098 0.11223 0.15683 0.15818 Eigenvalues --- 0.19779 0.20033 0.20971 0.34850 0.34851 Eigenvalues --- 0.35329 0.35336 0.35601 0.35601 0.35658 Eigenvalues --- 0.35660 0.35762 0.35762 0.40890 0.45198 Eigenvalues --- 0.46889 0.49039 RFO step: Lambda=-1.02854042D-07 EMin= 9.23207846D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016719 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04711 0.00003 0.00000 0.00007 0.00007 2.04718 R2 2.04617 0.00000 0.00000 0.00000 0.00000 2.04617 R3 2.61104 0.00002 0.00000 0.00003 0.00003 2.61107 R4 3.99693 0.00001 0.00000 0.00017 0.00017 3.99711 R5 2.04620 0.00000 0.00000 0.00001 0.00001 2.04621 R6 2.04711 0.00002 0.00000 0.00007 0.00007 2.04718 R7 3.99613 0.00005 0.00000 0.00065 0.00065 3.99678 R8 2.66653 0.00007 0.00000 0.00016 0.00016 2.66670 R9 2.05918 0.00000 0.00000 0.00001 0.00001 2.05919 R10 2.60730 -0.00001 0.00000 0.00000 0.00000 2.60729 R11 2.05918 0.00001 0.00000 0.00002 0.00002 2.05920 R12 2.60733 0.00000 0.00000 -0.00001 -0.00001 2.60732 R13 2.04455 0.00000 0.00000 0.00000 0.00000 2.04455 R14 2.05143 -0.00002 0.00000 -0.00005 -0.00005 2.05138 R15 2.04455 0.00000 0.00000 0.00000 0.00000 2.04455 R16 2.05133 0.00002 0.00000 0.00005 0.00005 2.05138 A1 1.99329 -0.00001 0.00000 -0.00001 -0.00001 1.99328 A2 2.10566 0.00001 0.00000 0.00013 0.00013 2.10579 A3 1.57186 0.00000 0.00000 -0.00005 -0.00005 1.57181 A4 2.11013 0.00000 0.00000 0.00001 0.00001 2.11014 A5 1.56410 -0.00001 0.00000 -0.00015 -0.00015 1.56396 A6 1.91810 -0.00001 0.00000 -0.00012 -0.00012 1.91797 A7 2.11009 0.00000 0.00000 0.00002 0.00002 2.11012 A8 2.10591 -0.00001 0.00000 -0.00007 -0.00007 2.10584 A9 1.91778 0.00001 0.00000 0.00002 0.00002 1.91780 A10 1.99322 0.00000 0.00000 0.00001 0.00001 1.99323 A11 1.56413 -0.00001 0.00000 -0.00005 -0.00005 1.56408 A12 1.57180 0.00001 0.00000 0.00013 0.00013 1.57193 A13 2.06539 0.00000 0.00000 0.00003 0.00003 2.06543 A14 2.10689 0.00001 0.00000 0.00002 0.00002 2.10691 A15 2.09689 -0.00001 0.00000 -0.00005 -0.00005 2.09684 A16 2.06533 0.00001 0.00000 0.00009 0.00009 2.06542 A17 2.10702 -0.00002 0.00000 -0.00013 -0.00013 2.10690 A18 2.09682 0.00000 0.00000 0.00001 0.00001 2.09683 A19 1.74390 0.00001 0.00000 0.00004 0.00004 1.74393 A20 1.78156 -0.00001 0.00000 -0.00014 -0.00014 1.78143 A21 1.52522 -0.00001 0.00000 -0.00009 -0.00009 1.52513 A22 2.11109 0.00000 0.00000 0.00006 0.00006 2.11115 A23 2.12550 -0.00001 0.00000 -0.00013 -0.00013 2.12537 A24 1.97838 0.00001 0.00000 0.00014 0.00014 1.97852 A25 1.74401 0.00000 0.00000 0.00000 0.00000 1.74400 A26 1.78112 0.00001 0.00000 0.00009 0.00009 1.78121 A27 1.52544 -0.00001 0.00000 -0.00003 -0.00003 1.52541 A28 2.11112 -0.00001 0.00000 0.00001 0.00001 2.11112 A29 2.12523 0.00000 0.00000 -0.00001 -0.00001 2.12522 A30 1.97867 0.00000 0.00000 -0.00003 -0.00003 1.97865 D1 -2.71431 -0.00001 0.00000 -0.00015 -0.00015 -2.71447 D2 0.00028 -0.00001 0.00000 -0.00025 -0.00025 0.00002 D3 1.78838 0.00000 0.00000 -0.00011 -0.00011 1.78827 D4 -0.00010 0.00001 0.00000 0.00020 0.00020 0.00010 D5 2.71449 0.00000 0.00000 0.00009 0.00009 2.71459 D6 -1.78058 0.00001 0.00000 0.00024 0.00024 -1.78035 D7 1.78059 -0.00001 0.00000 -0.00007 -0.00007 1.78052 D8 -1.78800 -0.00001 0.00000 -0.00017 -0.00017 -1.78818 D9 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D10 -1.23558 -0.00001 0.00000 0.00002 0.00002 -1.23557 D11 0.94345 -0.00001 0.00000 0.00005 0.00005 0.94350 D12 2.92143 0.00000 0.00000 0.00017 0.00017 2.92159 D13 3.05431 0.00000 0.00000 0.00003 0.00003 3.05434 D14 -1.04985 0.00000 0.00000 0.00006 0.00006 -1.04979 D15 0.92813 0.00001 0.00000 0.00018 0.00018 0.92831 D16 0.90860 0.00000 0.00000 0.00010 0.00010 0.90870 D17 3.08763 0.00000 0.00000 0.00014 0.00014 3.08776 D18 -1.21758 0.00001 0.00000 0.00026 0.00026 -1.21732 D19 -0.90881 0.00000 0.00000 -0.00005 -0.00005 -0.90887 D20 -3.08775 0.00000 0.00000 -0.00009 -0.00009 -3.08784 D21 1.21713 0.00000 0.00000 -0.00006 -0.00006 1.21706 D22 -3.05443 0.00000 0.00000 -0.00006 -0.00006 -3.05449 D23 1.04982 0.00000 0.00000 -0.00010 -0.00010 1.04972 D24 -0.92849 0.00000 0.00000 -0.00007 -0.00007 -0.92856 D25 1.23554 -0.00001 0.00000 -0.00007 -0.00007 1.23547 D26 -0.94340 0.00000 0.00000 -0.00011 -0.00011 -0.94351 D27 -2.92171 0.00000 0.00000 -0.00008 -0.00008 -2.92179 D28 -0.00021 0.00000 0.00000 -0.00001 -0.00001 -0.00022 D29 -2.96295 0.00000 0.00000 0.00015 0.00015 -2.96281 D30 2.96252 0.00000 0.00000 0.00000 0.00000 2.96252 D31 -0.00023 0.00000 0.00000 0.00016 0.00016 -0.00006 D32 -1.04030 -0.00001 0.00000 -0.00028 -0.00028 -1.04058 D33 -2.97138 0.00000 0.00000 -0.00016 -0.00016 -2.97154 D34 0.58446 -0.00001 0.00000 -0.00039 -0.00039 0.58406 D35 1.91921 -0.00001 0.00000 -0.00026 -0.00026 1.91896 D36 -0.01187 0.00000 0.00000 -0.00014 -0.00014 -0.01201 D37 -2.73922 -0.00001 0.00000 -0.00037 -0.00037 -2.73959 D38 1.04095 -0.00001 0.00000 -0.00011 -0.00011 1.04084 D39 2.97157 0.00000 0.00000 0.00000 0.00000 2.97157 D40 -0.58407 0.00000 0.00000 -0.00008 -0.00008 -0.58415 D41 -1.91858 -0.00001 0.00000 0.00004 0.00004 -1.91854 D42 0.01204 0.00001 0.00000 0.00015 0.00015 0.01220 D43 2.73959 0.00000 0.00000 0.00008 0.00008 2.73966 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000626 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-5.142745D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3817 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1151 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R7 R(4,14) 2.1147 -DE/DX = 0.0 ! ! R8 R(7,8) 1.4111 -DE/DX = 0.0001 ! ! R9 R(7,9) 1.0897 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3797 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0897 -DE/DX = 0.0 ! ! R12 R(8,14) 1.3797 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0819 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0856 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0819 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2073 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6456 -DE/DX = 0.0 ! ! A3 A(2,1,11) 90.061 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9015 -DE/DX = 0.0 ! ! A5 A(3,1,11) 89.6165 -DE/DX = 0.0 ! ! A6 A(4,1,11) 109.8988 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.8995 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.66 -DE/DX = 0.0 ! ! A9 A(1,4,14) 109.8805 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.203 -DE/DX = 0.0 ! ! A11 A(5,4,14) 89.6183 -DE/DX = 0.0 ! ! A12 A(6,4,14) 90.0573 -DE/DX = 0.0 ! ! A13 A(8,7,9) 118.3383 -DE/DX = 0.0 ! ! A14 A(8,7,11) 120.7157 -DE/DX = 0.0 ! ! A15 A(9,7,11) 120.1428 -DE/DX = 0.0 ! ! A16 A(7,8,10) 118.3348 -DE/DX = 0.0 ! ! A17 A(7,8,14) 120.7234 -DE/DX = 0.0 ! ! A18 A(10,8,14) 120.1389 -DE/DX = 0.0 ! ! A19 A(1,11,7) 99.9179 -DE/DX = 0.0 ! ! A20 A(1,11,12) 102.0761 -DE/DX = 0.0 ! ! A21 A(1,11,13) 87.3888 -DE/DX = 0.0 ! ! A22 A(7,11,12) 120.9567 -DE/DX = 0.0 ! ! A23 A(7,11,13) 121.7823 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.3526 -DE/DX = 0.0 ! ! A25 A(4,14,8) 99.9243 -DE/DX = 0.0 ! ! A26 A(4,14,15) 102.0505 -DE/DX = 0.0 ! ! A27 A(4,14,16) 87.4012 -DE/DX = 0.0 ! ! A28 A(8,14,15) 120.958 -DE/DX = 0.0 ! ! A29 A(8,14,16) 121.7666 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.3695 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5188 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0158 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 102.4667 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -0.0055 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 155.5291 -DE/DX = 0.0 ! ! D6 D(3,1,4,14) -102.02 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) 102.0203 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) -102.4451 -DE/DX = 0.0 ! ! D9 D(11,1,4,14) 0.0058 -DE/DX = 0.0 ! ! D10 D(2,1,11,7) -70.7937 -DE/DX = 0.0 ! ! D11 D(2,1,11,12) 54.0556 -DE/DX = 0.0 ! ! D12 D(2,1,11,13) 167.3853 -DE/DX = 0.0 ! ! D13 D(3,1,11,7) 174.9989 -DE/DX = 0.0 ! ! D14 D(3,1,11,12) -60.1518 -DE/DX = 0.0 ! ! D15 D(3,1,11,13) 53.1779 -DE/DX = 0.0 ! ! D16 D(4,1,11,7) 52.0587 -DE/DX = 0.0 ! ! D17 D(4,1,11,12) 176.908 -DE/DX = 0.0 ! ! D18 D(4,1,11,13) -69.7622 -DE/DX = 0.0 ! ! D19 D(1,4,14,8) -52.0712 -DE/DX = 0.0 ! ! D20 D(1,4,14,15) -176.915 -DE/DX = 0.0 ! ! D21 D(1,4,14,16) 69.7363 -DE/DX = 0.0 ! ! D22 D(5,4,14,8) -175.0057 -DE/DX = 0.0 ! ! D23 D(5,4,14,15) 60.1504 -DE/DX = 0.0 ! ! D24 D(5,4,14,16) -53.1983 -DE/DX = 0.0 ! ! D25 D(6,4,14,8) 70.7911 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) -54.0528 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) -167.4014 -DE/DX = 0.0 ! ! D28 D(9,7,8,10) -0.012 -DE/DX = 0.0 ! ! D29 D(9,7,8,14) -169.7647 -DE/DX = 0.0 ! ! D30 D(11,7,8,10) 169.7398 -DE/DX = 0.0 ! ! D31 D(11,7,8,14) -0.0129 -DE/DX = 0.0 ! ! D32 D(8,7,11,1) -59.6046 -DE/DX = 0.0 ! ! D33 D(8,7,11,12) -170.2476 -DE/DX = 0.0 ! ! D34 D(8,7,11,13) 33.4868 -DE/DX = 0.0 ! ! D35 D(9,7,11,1) 109.9628 -DE/DX = 0.0 ! ! D36 D(9,7,11,12) -0.6801 -DE/DX = 0.0 ! ! D37 D(9,7,11,13) -156.9457 -DE/DX = 0.0 ! ! D38 D(7,8,14,4) 59.6422 -DE/DX = 0.0 ! ! D39 D(7,8,14,15) 170.2585 -DE/DX = 0.0 ! ! D40 D(7,8,14,16) -33.4648 -DE/DX = 0.0 ! ! D41 D(10,8,14,4) -109.9263 -DE/DX = 0.0 ! ! D42 D(10,8,14,15) 0.6901 -DE/DX = 0.0 ! ! D43 D(10,8,14,16) 156.9667 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454851 -0.694148 -0.254026 2 1 0 1.289771 -1.245896 -1.171536 3 1 0 1.981143 -1.251536 0.510672 4 6 0 1.458213 0.687551 -0.253980 5 1 0 1.987156 1.242296 0.510832 6 1 0 1.295592 1.240391 -1.171271 7 6 0 -1.262031 -0.702551 -0.285075 8 6 0 -1.258361 0.708513 -0.285040 9 1 0 -1.849725 -1.218247 -1.044057 10 1 0 -1.843228 1.227238 -1.044147 11 6 0 -0.383255 -1.409592 0.509582 12 1 0 -0.272284 -2.480275 0.400513 13 1 0 -0.066626 -1.040829 1.480265 14 6 0 -0.376157 1.411102 0.509797 15 1 0 -0.259812 2.481228 0.400848 16 1 0 -0.061547 1.040376 1.480327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083283 0.000000 3 H 1.082787 1.818750 0.000000 4 C 1.381703 2.146741 2.149001 0.000000 5 H 2.148993 3.083473 2.493839 1.082802 0.000000 6 H 2.146891 2.486294 3.083604 1.083282 1.818718 7 C 2.717072 2.755491 3.384195 3.055009 3.869511 8 C 3.054495 3.331451 3.869023 2.716832 3.384039 9 H 3.437885 3.142205 4.134470 3.898556 4.815974 10 H 3.897864 3.993533 4.815350 3.437316 4.134009 11 C 2.115087 2.377387 2.369675 2.893448 3.556875 12 H 2.569371 2.536739 2.569021 3.668529 4.356004 13 H 2.332991 2.985618 2.275492 2.884447 3.220323 14 C 2.892766 3.558347 3.556193 2.114662 2.369334 15 H 3.667689 4.331865 4.355166 2.568596 2.568251 16 H 2.883750 3.753062 3.219577 2.332804 2.275495 6 7 8 9 10 6 H 0.000000 7 C 3.331937 0.000000 8 C 2.755173 1.411069 0.000000 9 H 3.994259 1.089670 2.153653 0.000000 10 H 3.141421 2.153617 1.089674 2.445494 0.000000 11 C 3.558961 1.379722 2.425614 2.144980 3.390939 12 H 4.332678 2.147075 3.407448 2.483509 4.277915 13 H 3.753698 2.158669 2.756217 3.095662 3.830548 14 C 2.376947 2.425721 1.379739 3.391068 2.144958 15 H 2.535846 3.407548 2.147105 4.278047 2.483487 16 H 2.985432 2.756012 2.158476 3.830336 3.095525 11 12 13 14 15 11 C 0.000000 12 H 1.081930 0.000000 13 H 1.085572 1.811122 0.000000 14 C 2.820703 3.894297 2.655105 0.000000 15 H 3.894296 4.961519 3.688814 1.081931 0.000000 16 H 2.654842 3.688549 2.081211 1.085516 1.811253 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454852 -0.694145 -0.254026 2 1 0 1.289773 -1.245894 -1.171536 3 1 0 1.981145 -1.251532 0.510672 4 6 0 1.458212 0.687554 -0.253980 5 1 0 1.987154 1.242300 0.510832 6 1 0 1.295590 1.240393 -1.171271 7 6 0 -1.262030 -0.702553 -0.285075 8 6 0 -1.258362 0.708511 -0.285040 9 1 0 -1.849723 -1.218250 -1.044057 10 1 0 -1.843230 1.227235 -1.044147 11 6 0 -0.383252 -1.409593 0.509582 12 1 0 -0.272280 -2.480275 0.400513 13 1 0 -0.066624 -1.040829 1.480265 14 6 0 -0.376160 1.411101 0.509797 15 1 0 -0.259816 2.481228 0.400848 16 1 0 -0.061549 1.040376 1.480327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989927 3.8660933 2.4555082 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C6H10|TYL214|20-Mar-2017| 0||# pm6 geom=connectivity integral=grid=ultrafine opt=noeigen pop=ful l gfprint||Title Card Required||0,1|C,1.454851,-0.694148,-0.254026|H,1 .289771,-1.245896,-1.171536|H,1.981143,-1.251536,0.510672|C,1.458213,0 .687551,-0.25398|H,1.987156,1.242296,0.510832|H,1.295592,1.240391,-1.1 71271|C,-1.262031,-0.702551,-0.285075|C,-1.258361,0.708513,-0.28504|H, -1.849725,-1.218247,-1.044057|H,-1.843228,1.227238,-1.044147|C,-0.3832 55,-1.409592,0.509582|H,-0.272284,-2.480275,0.400513|H,-0.066626,-1.04 0829,1.480265|C,-0.376157,1.411102,0.509797|H,-0.259812,2.481228,0.400 848|H,-0.061547,1.040376,1.480327||Version=EM64W-G09RevD.01|State=1-A| HF=0.1128602|RMSD=2.321e-009|RMSF=2.181e-005|Dipole=0.2090098,-0.00040 45,0.058133|PG=C01 [X(C6H10)]||@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 20 16:31:17 2017.