Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4572. 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 02-Nov-2017 ****************************************** %chk=H:\Comp Labs Y3\Exercises\datsbeorbitalsjir15.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 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 0.37873 1.41061 0.5096 H 0.06349 1.04054 1.48022 H 0.26431 2.48092 0.40056 C 1.2597 0.70632 -0.2852 H 1.84531 1.22389 -1.04452 C 1.26086 -0.70474 -0.28485 H 1.84782 -1.22178 -1.04348 C 0.3805 -1.40997 0.50978 H 0.06389 -1.03987 1.47993 H 0.26792 -2.48054 0.40137 C -1.45587 -0.69189 -0.25437 H -1.98287 -1.24885 0.51016 H -1.29146 -1.24353 -1.17212 C -1.45717 0.68989 -0.25374 H -1.29393 1.24275 -1.17096 H -1.98492 1.24512 0.51152 Add virtual bond connecting atoms C11 and C8 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 estimate D2E/DX2 ! ! R2 R(1,3) 1.0819 estimate D2E/DX2 ! ! R3 R(1,4) 1.3798 estimate D2E/DX2 ! ! R4 R(1,14) 2.1149 estimate D2E/DX2 ! ! R5 R(4,5) 1.0897 estimate D2E/DX2 ! ! R6 R(4,6) 1.4111 estimate D2E/DX2 ! ! R7 R(6,7) 1.0897 estimate D2E/DX2 ! ! R8 R(6,8) 1.3798 estimate D2E/DX2 ! ! R9 R(8,9) 1.0855 estimate D2E/DX2 ! ! R10 R(8,10) 1.0819 estimate D2E/DX2 ! ! R11 R(8,11) 2.1147 estimate D2E/DX2 ! ! R12 R(11,12) 1.0828 estimate D2E/DX2 ! ! R13 R(11,13) 1.0833 estimate D2E/DX2 ! ! R14 R(11,14) 1.3818 estimate D2E/DX2 ! ! R15 R(14,15) 1.0833 estimate D2E/DX2 ! ! R16 R(14,16) 1.0828 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.3693 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.7652 estimate D2E/DX2 ! ! A3 A(2,1,14) 87.3902 estimate D2E/DX2 ! ! A4 A(3,1,4) 120.9585 estimate D2E/DX2 ! ! A5 A(3,1,14) 102.0607 estimate D2E/DX2 ! ! A6 A(4,1,14) 99.9272 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.1381 estimate D2E/DX2 ! ! A8 A(1,4,6) 120.7175 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.3407 estimate D2E/DX2 ! ! A10 A(4,6,7) 118.3435 estimate D2E/DX2 ! ! A11 A(4,6,8) 120.7128 estimate D2E/DX2 ! ! A12 A(7,6,8) 120.1401 estimate D2E/DX2 ! ! A13 A(6,8,9) 121.7707 estimate D2E/DX2 ! ! A14 A(6,8,10) 120.9599 estimate D2E/DX2 ! ! A15 A(6,8,11) 99.9277 estimate D2E/DX2 ! ! A16 A(9,8,10) 113.3632 estimate D2E/DX2 ! ! A17 A(9,8,11) 87.3576 estimate D2E/DX2 ! ! A18 A(10,8,11) 102.0894 estimate D2E/DX2 ! ! A19 A(8,11,12) 89.5899 estimate D2E/DX2 ! ! A20 A(8,11,13) 90.0814 estimate D2E/DX2 ! ! A21 A(8,11,14) 109.8903 estimate D2E/DX2 ! ! A22 A(12,11,13) 114.2108 estimate D2E/DX2 ! ! A23 A(12,11,14) 120.9034 estimate D2E/DX2 ! ! A24 A(13,11,14) 120.6465 estimate D2E/DX2 ! ! A25 A(1,14,11) 109.8853 estimate D2E/DX2 ! ! A26 A(1,14,15) 90.0503 estimate D2E/DX2 ! ! A27 A(1,14,16) 89.6142 estimate D2E/DX2 ! ! A28 A(11,14,15) 120.6509 estimate D2E/DX2 ! ! A29 A(11,14,16) 120.9011 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.2137 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -156.9786 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 33.4579 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.7051 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -170.2686 estimate D2E/DX2 ! ! D5 D(14,1,4,5) 109.9261 estimate D2E/DX2 ! ! D6 D(14,1,4,6) -59.6374 estimate D2E/DX2 ! ! D7 D(2,1,14,11) -69.7762 estimate D2E/DX2 ! ! D8 D(2,1,14,15) 167.3734 estimate D2E/DX2 ! ! D9 D(2,1,14,16) 53.1595 estimate D2E/DX2 ! ! D10 D(3,1,14,11) 176.8773 estimate D2E/DX2 ! ! D11 D(3,1,14,15) 54.0269 estimate D2E/DX2 ! ! D12 D(3,1,14,16) -60.1871 estimate D2E/DX2 ! ! D13 D(4,1,14,11) 52.0281 estimate D2E/DX2 ! ! D14 D(4,1,14,15) -70.8223 estimate D2E/DX2 ! ! D15 D(4,1,14,16) 174.9637 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 169.7858 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 0.0369 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 0.0386 estimate D2E/DX2 ! ! D19 D(5,4,6,8) -169.7103 estimate D2E/DX2 ! ! D20 D(4,6,8,9) -33.4491 estimate D2E/DX2 ! ! D21 D(4,6,8,10) 170.2765 estimate D2E/DX2 ! ! D22 D(4,6,8,11) 59.6088 estimate D2E/DX2 ! ! D23 D(7,6,8,9) 156.9856 estimate D2E/DX2 ! ! D24 D(7,6,8,10) 0.7112 estimate D2E/DX2 ! ! D25 D(7,6,8,11) -109.9565 estimate D2E/DX2 ! ! D26 D(6,8,11,12) -175.0354 estimate D2E/DX2 ! ! D27 D(6,8,11,13) 70.7538 estimate D2E/DX2 ! ! D28 D(6,8,11,14) -52.1064 estimate D2E/DX2 ! ! D29 D(9,8,11,12) -53.2313 estimate D2E/DX2 ! ! D30 D(9,8,11,13) -167.4421 estimate D2E/DX2 ! ! D31 D(9,8,11,14) 69.6977 estimate D2E/DX2 ! ! D32 D(10,8,11,12) 60.1033 estimate D2E/DX2 ! ! D33 D(10,8,11,13) -54.1075 estimate D2E/DX2 ! ! D34 D(10,8,11,14) -176.9678 estimate D2E/DX2 ! ! D35 D(8,11,14,1) 0.0485 estimate D2E/DX2 ! ! D36 D(8,11,14,15) 102.4893 estimate D2E/DX2 ! ! D37 D(8,11,14,16) -101.9649 estimate D2E/DX2 ! ! D38 D(12,11,14,1) 102.0358 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -155.5234 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 0.0224 estimate D2E/DX2 ! ! D41 D(13,11,14,1) -102.4329 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 0.0079 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 155.5537 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 0.378726 1.410610 0.509603 2 1 0 0.063494 1.040538 1.480218 3 1 0 0.264307 2.480920 0.400559 4 6 0 1.259700 0.706321 -0.285204 5 1 0 1.845314 1.223892 -1.044523 6 6 0 1.260858 -0.704741 -0.284846 7 1 0 1.847815 -1.221780 -1.043484 8 6 0 0.380498 -1.409968 0.509780 9 1 0 0.063889 -1.039870 1.479930 10 1 0 0.267917 -2.480541 0.401369 11 6 0 -1.455872 -0.691888 -0.254370 12 1 0 -1.982873 -1.248845 0.510163 13 1 0 -1.291463 -1.243532 -1.172117 14 6 0 -1.457168 0.689891 -0.253741 15 1 0 -1.293929 1.242747 -1.170962 16 1 0 -1.984922 1.245120 0.511516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085550 0.000000 3 H 1.081918 1.811267 0.000000 4 C 1.379803 2.158547 2.147156 0.000000 5 H 2.145006 3.095613 2.483539 1.089674 0.000000 6 C 2.425699 2.755926 3.407540 1.411063 2.153677 7 H 3.391132 3.830268 4.278171 2.153704 2.445673 8 C 2.820579 2.654660 3.894154 2.425629 3.390982 9 H 2.654338 2.080408 3.687977 2.755875 3.830268 10 H 3.894233 3.688320 4.961462 3.407507 4.278038 11 C 2.893078 2.884193 3.668059 3.054549 3.897741 12 H 3.556663 3.220233 4.355798 3.869052 4.815235 13 H 3.558396 3.753367 4.331890 3.331212 3.992973 14 C 2.114861 2.332805 2.568924 2.717100 3.437569 15 H 2.377026 2.985338 2.535912 2.755602 3.141845 16 H 2.369435 2.275136 2.568763 3.384175 4.134297 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379786 2.145009 0.000000 9 H 2.158583 3.095658 1.085544 0.000000 10 H 2.147158 2.483577 1.081921 1.811202 0.000000 11 C 2.716931 3.437708 2.114668 2.332072 2.569187 12 H 3.383767 4.133851 2.368857 2.274501 2.568067 13 H 2.755338 3.141988 2.377379 2.985266 2.537265 14 C 3.055099 3.898858 2.892990 2.882933 3.668341 15 H 3.332394 3.995084 3.558862 3.752498 4.332951 16 H 3.869268 4.815962 3.555940 3.218172 4.355223 11 12 13 14 15 11 C 0.000000 12 H 1.082794 0.000000 13 H 1.083329 1.818830 0.000000 14 C 1.381780 2.149096 2.146857 0.000000 15 H 2.146900 3.083643 2.486280 1.083324 0.000000 16 H 2.149064 2.493966 3.083650 1.082784 1.818848 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 0.378725 1.410610 0.509603 2 1 0 0.063493 1.040538 1.480218 3 1 0 0.264305 2.480920 0.400559 4 6 0 1.259699 0.706322 -0.285204 5 1 0 1.845313 1.223893 -1.044523 6 6 0 1.260859 -0.704740 -0.284846 7 1 0 1.847816 -1.221779 -1.043484 8 6 0 0.380499 -1.409968 0.509780 9 1 0 0.063890 -1.039870 1.479930 10 1 0 0.267919 -2.480541 0.401369 11 6 0 -1.455871 -0.691889 -0.254370 12 1 0 -1.982872 -1.248847 0.510163 13 1 0 -1.291462 -1.243533 -1.172117 14 6 0 -1.457169 0.689890 -0.253741 15 1 0 -1.293930 1.242746 -1.170962 16 1 0 -1.984923 1.245118 0.511516 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991650 3.8660821 2.4555517 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.715686329846 2.665667171373 0.963010065416 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.119984718940 1.966331984146 2.797206595887 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 0.499464201152 4.688259782503 0.756946768982 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 2.380486942801 1.334755122312 -0.538957493085 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 3.487136270772 2.312823417060 -1.973862450581 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.382677294795 -1.331765612527 -0.538280971129 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 3.491866027415 -2.308826870174 -1.971899025129 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 0.719039020573 -2.664452782495 0.963344546941 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.120734181913 -1.965069379943 2.796662354760 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.506293317484 -4.687542721245 0.758477447149 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.751198400863 -1.307480907754 -0.480689677503 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -3.747085153811 -2.359977870854 0.964068312050 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -2.440509615988 -2.349936751850 -2.214980166781 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 -2.753649492539 1.303702976536 -0.479501039766 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 -2.445173291186 2.348449644513 -2.212797533097 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -3.750960824373 2.352932961172 0.966625111508 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 144.0467643588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860246338 A.U. after 15 cycles NFock= 14 Conv=0.77D-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 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46226 -0.46106 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.34931 -0.08936 0.47060 0.36868 -0.04133 2 1PX 0.04152 -0.11786 0.05599 -0.05851 -0.16479 3 1PY -0.09843 0.03975 0.01115 0.08490 0.02298 4 1PZ -0.05783 0.03549 -0.05757 0.12099 0.05074 5 2 H 1S 0.16152 -0.00776 0.17527 0.23628 0.03400 6 3 H 1S 0.12143 -0.01631 0.22682 0.21651 0.00736 7 4 C 1S 0.42075 -0.30409 0.28781 -0.26958 -0.18321 8 1PX -0.08910 -0.01591 -0.08325 -0.15003 -0.01591 9 1PY -0.06859 0.06943 0.20462 0.20387 -0.12116 10 1PZ 0.05901 -0.01163 0.06467 0.17734 -0.00866 11 5 H 1S 0.13872 -0.12366 0.13518 -0.18303 -0.11912 12 6 C 1S 0.42078 -0.30404 -0.28784 -0.26959 0.18324 13 1PX -0.08926 -0.01581 0.08297 -0.14977 0.01614 14 1PY 0.06846 -0.06950 0.20469 -0.20402 -0.12117 15 1PZ 0.05896 -0.01157 -0.06470 0.17738 0.00875 16 7 H 1S 0.13872 -0.12364 -0.13519 -0.18303 0.11915 17 8 C 1S 0.34939 -0.08921 -0.47056 0.36870 0.04135 18 1PX 0.04139 -0.11784 -0.05605 -0.05845 0.16483 19 1PY 0.09849 -0.03989 0.01109 -0.08496 0.02315 20 1PZ -0.05783 0.03548 0.05753 0.12102 -0.05067 21 9 H 1S 0.16158 -0.00764 -0.17524 0.23630 -0.03403 22 10 H 1S 0.12145 -0.01626 -0.22679 0.21654 -0.00730 23 11 C 1S 0.27707 0.50618 -0.11927 -0.12808 -0.40896 24 1PX 0.04588 -0.04496 -0.03289 0.05745 0.03667 25 1PY 0.06287 0.14396 0.08518 -0.08314 0.27845 26 1PZ 0.01261 -0.00502 -0.01094 0.06220 0.00330 27 12 H 1S 0.11324 0.21069 -0.07933 -0.01904 -0.28970 28 13 H 1S 0.11894 0.19663 -0.08202 -0.05947 -0.27191 29 14 C 1S 0.27702 0.50614 0.11945 -0.12808 0.40901 30 1PX 0.04599 -0.04468 0.03275 0.05732 -0.03717 31 1PY -0.06283 -0.14405 0.08516 0.08320 0.27839 32 1PZ 0.01253 -0.00515 0.01092 0.06221 -0.00305 33 15 H 1S 0.11892 0.19661 0.08215 -0.05941 0.27196 34 16 H 1S 0.11320 0.21067 0.07935 -0.01907 0.28970 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S -0.23983 -0.06007 -0.00913 -0.00427 0.02881 2 1PX 0.14991 -0.01528 -0.08312 -0.24097 -0.00973 3 1PY -0.11915 -0.34618 0.09873 0.04807 0.04883 4 1PZ -0.25300 0.15548 0.15887 0.30675 0.14793 5 2 H 1S -0.24391 0.14811 0.10469 0.23679 0.10539 6 3 H 1S -0.18745 -0.26311 0.05777 0.03525 0.03373 7 4 C 1S 0.28061 -0.00140 0.02500 -0.01989 -0.01976 8 1PX 0.07029 -0.12999 0.20765 0.18665 0.14015 9 1PY 0.16661 -0.29732 -0.03787 -0.28600 0.05528 10 1PZ -0.11748 0.23172 -0.13228 -0.16013 -0.07071 11 5 H 1S 0.25960 -0.24395 0.13824 0.04723 0.10209 12 6 C 1S -0.28056 -0.00133 0.02510 -0.01991 -0.01979 13 1PX -0.07064 -0.13051 0.20773 0.18620 0.14050 14 1PY 0.16665 0.29718 0.03807 0.28623 -0.05511 15 1PZ 0.11729 0.23147 -0.13242 -0.16015 -0.07086 16 7 H 1S -0.25959 -0.24386 0.13845 0.04717 0.10231 17 8 C 1S 0.23978 -0.06016 -0.00934 -0.00419 0.02875 18 1PX -0.14992 -0.01588 -0.08316 -0.24108 -0.00982 19 1PY -0.11921 0.34625 -0.09883 -0.04826 -0.04924 20 1PZ 0.25299 0.15522 0.15869 0.30666 0.14795 21 9 H 1S 0.24392 0.14804 0.10453 0.23684 0.10527 22 10 H 1S 0.18741 -0.26315 0.05773 0.03527 0.03407 23 11 C 1S -0.14388 -0.01039 -0.00303 -0.02078 0.02205 24 1PX 0.03171 0.00552 -0.20018 0.11011 0.11514 25 1PY 0.09372 0.09560 -0.04507 -0.19067 0.56150 26 1PZ 0.04994 0.13635 0.42611 -0.22201 -0.02970 27 12 H 1S -0.07761 0.02117 0.28216 -0.07451 -0.25523 28 13 H 1S -0.12489 -0.11914 -0.24206 0.19871 -0.17002 29 14 C 1S 0.14381 -0.01036 -0.00307 -0.02076 0.02206 30 1PX -0.03195 0.00565 -0.20018 0.10975 0.11618 31 1PY 0.09366 -0.09570 0.04428 0.19111 -0.56126 32 1PZ -0.04951 0.13635 0.42619 -0.22195 -0.03021 33 15 H 1S 0.12465 -0.11919 -0.24208 0.19879 -0.17006 34 16 H 1S 0.07774 0.02128 0.28214 -0.07457 -0.25520 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46226 -0.46106 -0.44024 -0.42925 1 1 C 1S -0.05073 -0.00671 -0.05272 0.00570 -0.01052 2 1PX -0.08806 0.31369 -0.11143 0.07370 -0.10610 3 1PY 0.48465 -0.04548 -0.01182 0.32998 -0.05726 4 1PZ -0.11778 0.22395 0.29639 -0.03723 0.23686 5 2 H 1S -0.18670 0.08955 0.20118 -0.15832 0.18470 6 3 H 1S 0.34740 -0.08417 -0.05448 0.26969 -0.06283 7 4 C 1S -0.06371 0.02257 0.06570 0.04698 0.02028 8 1PX 0.14259 0.28288 0.25315 0.04277 0.14707 9 1PY 0.00403 0.18469 0.02711 -0.38709 -0.00503 10 1PZ -0.20164 0.27753 -0.20481 0.19816 -0.13788 11 5 H 1S 0.12697 0.05248 0.27310 -0.22226 0.16215 12 6 C 1S 0.06364 0.02362 -0.06544 0.04690 -0.02034 13 1PX -0.14304 0.28652 -0.24913 0.04159 -0.14741 14 1PY 0.00407 -0.18444 0.02370 0.38728 -0.00573 15 1PZ 0.20094 0.27510 0.20847 0.19845 0.13737 16 7 H 1S -0.12689 0.05626 -0.27206 -0.22278 -0.16184 17 8 C 1S 0.05076 -0.00731 0.05266 0.00578 0.01050 18 1PX 0.08667 0.31195 0.11631 0.07458 0.10616 19 1PY 0.48480 0.04706 -0.01092 -0.32987 -0.05664 20 1PZ 0.11740 0.22880 -0.29275 -0.03753 -0.23675 21 9 H 1S 0.18670 0.09288 -0.19958 -0.15872 -0.18445 22 10 H 1S -0.34729 -0.08549 0.05303 0.26976 0.06236 23 11 C 1S 0.02229 0.01007 0.00120 0.00361 0.00036 24 1PX 0.00005 -0.30411 0.11697 -0.16850 -0.15855 25 1PY -0.00323 -0.03442 -0.00186 0.10844 -0.00129 26 1PZ 0.04576 -0.18752 -0.27133 -0.04900 0.37569 27 12 H 1S 0.03485 0.02661 -0.20532 -0.00867 0.28234 28 13 H 1S -0.02475 0.09017 0.20057 -0.03144 -0.27938 29 14 C 1S -0.02235 0.01006 -0.00103 0.00358 -0.00035 30 1PX 0.00055 -0.30238 -0.12138 -0.16812 0.15851 31 1PY -0.00377 0.03406 -0.00184 -0.10873 -0.00067 32 1PZ -0.04527 -0.19161 0.26856 -0.04939 -0.37566 33 15 H 1S 0.02431 0.09324 -0.19921 -0.03122 0.27931 34 16 H 1S -0.03508 0.02340 0.20570 -0.00896 -0.28235 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S -0.05760 -0.04435 -0.08126 0.01814 0.04927 2 1PX 0.46804 0.03398 0.47978 0.03048 -0.34785 3 1PY 0.16048 0.03788 0.14506 -0.00630 -0.09848 4 1PZ 0.26427 -0.04312 0.28356 0.02172 -0.17987 5 2 H 1S -0.00684 -0.09699 0.01198 0.07273 -0.01732 6 3 H 1S 0.04130 0.00861 0.00709 0.00188 0.02126 7 4 C 1S -0.00045 0.00639 -0.00426 -0.01677 0.05364 8 1PX 0.20753 0.34130 -0.22878 -0.34373 0.30380 9 1PY 0.03554 0.02208 -0.04756 -0.00966 0.00323 10 1PZ 0.25489 0.29583 -0.20887 -0.29250 0.29847 11 5 H 1S -0.05376 -0.00645 -0.03356 0.01101 -0.00107 12 6 C 1S 0.00048 0.00635 -0.00425 0.01675 -0.05367 13 1PX -0.20568 0.34209 -0.22904 0.34336 -0.30359 14 1PY 0.03498 -0.02153 0.04708 -0.00890 0.00260 15 1PZ -0.25342 0.29743 -0.20930 0.29251 -0.29873 16 7 H 1S 0.05363 -0.00688 -0.03348 -0.01094 0.00097 17 8 C 1S 0.05742 -0.04460 -0.08128 -0.01828 -0.04922 18 1PX -0.46787 0.03653 0.47976 -0.02999 0.34802 19 1PY 0.15937 -0.03867 -0.14411 -0.00656 -0.09777 20 1PZ -0.26492 -0.04192 0.28401 -0.02141 0.18015 21 9 H 1S 0.00634 -0.09714 0.01201 -0.07276 0.01727 22 10 H 1S -0.04126 0.00887 0.00713 -0.00183 -0.02123 23 11 C 1S -0.02540 0.07518 0.04531 0.07011 0.05846 24 1PX 0.21908 0.47684 0.21381 0.48738 0.34849 25 1PY 0.02265 -0.09967 -0.04193 -0.06993 -0.05602 26 1PZ 0.10940 0.18560 0.09075 0.19711 0.14650 27 12 H 1S -0.05219 0.01028 0.04861 -0.04302 0.00080 28 13 H 1S -0.07559 0.02364 0.04273 -0.03122 -0.00190 29 14 C 1S 0.02579 0.07500 0.04536 -0.07003 -0.05842 30 1PX -0.21672 0.47791 0.21433 -0.48707 -0.34840 31 1PY 0.02280 0.10024 0.04234 -0.07057 -0.05650 32 1PZ -0.10850 0.18605 0.09090 -0.19696 -0.14641 33 15 H 1S 0.07576 0.02335 0.04276 0.03129 0.00193 34 16 H 1S 0.05212 0.00991 0.04848 0.04303 -0.00083 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S -0.03956 -0.14407 0.02931 -0.01852 0.14552 2 1PX -0.13015 -0.22033 0.00114 -0.00920 0.10972 3 1PY 0.22584 0.08925 0.00170 0.04008 -0.40385 4 1PZ 0.02700 0.31191 0.00559 -0.01838 0.07985 5 2 H 1S 0.07521 -0.20583 -0.01975 0.03864 -0.28601 6 3 H 1S -0.24690 0.04553 -0.02641 -0.02845 0.29806 7 4 C 1S -0.14337 0.07223 0.00610 0.02415 -0.24209 8 1PX -0.05759 -0.29665 -0.00655 -0.00118 0.07248 9 1PY 0.56917 0.06217 -0.03710 0.01705 -0.15076 10 1PZ 0.04718 0.29532 -0.00639 0.00453 -0.06974 11 5 H 1S -0.11083 0.31070 0.01458 -0.02075 0.16614 12 6 C 1S 0.14333 0.07211 -0.00634 0.02416 -0.24188 13 1PX 0.05676 -0.29679 0.00670 -0.00119 0.07206 14 1PY 0.56926 -0.06242 -0.03693 -0.01749 0.15066 15 1PZ -0.04753 0.29503 0.00629 0.00465 -0.06959 16 7 H 1S 0.11079 0.31077 -0.01448 -0.02090 0.16613 17 8 C 1S 0.03963 -0.14405 -0.02915 -0.01891 0.14534 18 1PX 0.12983 -0.22027 -0.00100 -0.00920 0.10875 19 1PY 0.22611 -0.08935 0.00215 -0.04005 0.40409 20 1PZ -0.02708 0.31175 -0.00551 -0.01829 0.08000 21 9 H 1S -0.07524 -0.20580 0.01944 0.03877 -0.28625 22 10 H 1S 0.24693 0.04559 0.02675 -0.02812 0.29822 23 11 C 1S 0.01090 0.00312 0.20528 -0.02401 0.01629 24 1PX 0.00018 0.01145 0.06666 0.17261 0.00053 25 1PY 0.02359 -0.00177 0.62744 0.02477 -0.01622 26 1PZ 0.00048 -0.00454 0.02829 -0.39916 -0.04784 27 12 H 1S 0.00907 0.00541 0.16342 0.41332 0.02801 28 13 H 1S 0.00325 -0.00747 0.16848 -0.36485 -0.06353 29 14 C 1S -0.01088 0.00308 -0.20505 -0.02590 0.01623 30 1PX -0.00023 0.01140 -0.06954 0.17173 0.00052 31 1PY 0.02361 0.00197 0.62754 -0.01789 0.01626 32 1PZ -0.00049 -0.00454 -0.02373 -0.39943 -0.04776 33 15 H 1S -0.00330 -0.00751 -0.16484 -0.36652 -0.06344 34 16 H 1S -0.00906 0.00533 -0.16749 0.41152 0.02803 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.21336 -0.16687 0.39962 -0.00822 0.18647 2 1PX 0.23188 0.01936 -0.04599 -0.01078 -0.05120 3 1PY -0.03848 0.11577 0.14279 -0.01521 0.36964 4 1PZ -0.34135 -0.15136 0.14476 -0.01112 -0.00774 5 2 H 1S 0.20140 0.31429 -0.32112 -0.00313 -0.02470 6 3 H 1S -0.14869 -0.00138 -0.38452 -0.00006 -0.43407 7 4 C 1S -0.35222 0.34016 -0.00612 -0.07376 0.15169 8 1PX 0.24855 0.13171 0.05829 -0.04263 -0.07834 9 1PY -0.03090 -0.05530 -0.03316 -0.00485 -0.28435 10 1PZ -0.17388 -0.15570 -0.08054 0.07049 0.10161 11 5 H 1S 0.04826 -0.39974 -0.05187 0.11438 0.10993 12 6 C 1S 0.35247 -0.34016 -0.00631 0.07381 -0.15125 13 1PX -0.24868 -0.13172 0.05826 0.04264 0.07895 14 1PY -0.03138 -0.05544 0.03312 -0.00484 -0.28464 15 1PZ 0.17391 0.15570 -0.08041 -0.07047 -0.10159 16 7 H 1S -0.04838 0.39976 -0.05170 -0.11440 -0.11052 17 8 C 1S -0.21351 0.16671 0.39961 0.00827 -0.18670 18 1PX -0.23225 -0.01965 -0.04587 0.01078 0.05044 19 1PY -0.03899 0.11578 -0.14271 -0.01531 0.36991 20 1PZ 0.34122 0.15114 0.14484 0.01119 0.00779 21 9 H 1S -0.20124 -0.31406 -0.32116 0.00309 0.02461 22 10 H 1S 0.14845 0.00144 -0.38445 -0.00007 0.43440 23 11 C 1S -0.00713 0.08915 0.09916 0.47086 -0.02687 24 1PX 0.01917 -0.03854 -0.02243 -0.13193 -0.00491 25 1PY -0.00763 0.02377 -0.06791 0.03080 -0.04035 26 1PZ 0.00283 0.01454 -0.01952 0.06222 0.02905 27 12 H 1S 0.00303 -0.07177 -0.07823 -0.40773 -0.02316 28 13 H 1S 0.00447 -0.03605 -0.10342 -0.25323 0.01885 29 14 C 1S 0.00712 -0.08909 0.09933 -0.47066 0.02702 30 1PX -0.01921 0.03847 -0.02252 0.13185 0.00493 31 1PY -0.00767 0.02389 0.06796 0.03126 -0.04019 32 1PZ -0.00266 -0.01453 -0.01964 -0.06239 -0.02907 33 15 H 1S -0.00430 0.03599 -0.10372 0.25289 -0.01895 34 16 H 1S -0.00320 0.07171 -0.07824 0.40766 0.02297 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24461 0.24928 1 1 C 1S 0.09255 -0.00046 0.10183 0.31162 2 1PX 0.12645 -0.00495 -0.04623 -0.02340 3 1PY 0.14353 0.02432 -0.01150 -0.08959 4 1PZ -0.22878 -0.01007 0.05719 0.17359 5 2 H 1S 0.17197 0.01513 -0.12870 -0.38433 6 3 H 1S -0.19951 -0.02484 -0.06152 -0.10418 7 4 C 1S -0.29812 0.01271 0.01768 0.06274 8 1PX -0.06791 -0.01004 0.03866 0.19786 9 1PY -0.24366 -0.02361 0.01521 0.05213 10 1PZ 0.12838 0.01382 -0.02889 -0.26126 11 5 H 1S 0.39649 0.01063 -0.05166 -0.28367 12 6 C 1S -0.29824 -0.01255 0.01770 -0.06281 13 1PX -0.06827 0.01059 0.03846 -0.19811 14 1PY 0.24323 -0.02373 -0.01491 0.05201 15 1PZ 0.12798 -0.01417 -0.02851 0.26118 16 7 H 1S 0.39623 -0.01122 -0.05130 0.28378 17 8 C 1S 0.09231 0.00196 0.10160 -0.31171 18 1PX 0.12691 0.00432 -0.04632 0.02375 19 1PY -0.14294 0.02434 0.01123 -0.08967 20 1PZ -0.22854 0.01075 0.05692 -0.17363 21 9 H 1S 0.17196 -0.01682 -0.12832 0.38449 22 10 H 1S -0.19890 0.02377 -0.06162 0.10422 23 11 C 1S -0.04526 0.10526 -0.35971 0.06492 24 1PX 0.00374 0.16438 0.05089 0.01037 25 1PY 0.03333 0.00738 0.27289 -0.01630 26 1PZ 0.00759 -0.45081 0.05053 0.00106 27 12 H 1S 0.04093 0.27318 0.32950 -0.05608 28 13 H 1S 0.04588 -0.42389 0.37684 -0.05686 29 14 C 1S -0.04522 -0.10981 -0.35863 -0.06469 30 1PX 0.00385 -0.16369 0.05353 -0.01037 31 1PY -0.03334 0.00318 -0.27292 -0.01613 32 1PZ 0.00737 0.45151 0.04444 -0.00113 33 15 H 1S 0.04571 0.42868 0.37159 0.05662 34 16 H 1S 0.04104 -0.26905 0.33323 0.05586 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12399 2 1PX -0.03120 0.98517 3 1PY 0.03047 0.00285 1.08811 4 1PZ 0.03544 -0.02433 -0.04795 1.07118 5 2 H 1S 0.55217 -0.24651 -0.30657 0.70778 0.85080 6 3 H 1S 0.55288 -0.07336 0.80665 -0.10577 -0.00635 7 4 C 1S 0.29852 0.33414 -0.25593 -0.27036 0.00167 8 1PX -0.36423 0.19617 0.34443 0.51672 0.02993 9 1PY 0.23863 0.30693 -0.06613 -0.18039 -0.00605 10 1PZ 0.25176 0.62766 -0.12730 0.07678 0.00067 11 5 H 1S -0.01270 -0.01419 0.00701 0.02011 0.07758 12 6 C 1S -0.00276 -0.00243 0.01311 -0.00891 -0.01653 13 1PX -0.00707 0.00222 0.01872 -0.01478 -0.03878 14 1PY -0.00750 -0.02566 0.01553 0.00069 -0.01712 15 1PZ -0.01581 -0.02076 0.00112 -0.01488 -0.03439 16 7 H 1S 0.03983 0.05908 -0.02666 -0.02006 0.00758 17 8 C 1S -0.03375 0.04139 0.02949 0.01850 0.00452 18 1PX 0.04136 -0.22929 -0.07240 -0.12787 -0.00086 19 1PY -0.02940 0.07199 0.02693 0.04441 0.01640 20 1PZ 0.01852 -0.12814 -0.04474 -0.11516 0.00242 21 9 H 1S 0.00453 -0.00085 -0.01641 0.00243 0.04884 22 10 H 1S 0.01343 -0.01323 -0.00997 -0.00219 0.00059 23 11 C 1S -0.00427 -0.00870 0.00407 -0.01254 -0.00850 24 1PX -0.03245 0.00864 0.00737 -0.01818 -0.05383 25 1PY 0.00090 0.02250 0.01020 0.01454 0.00730 26 1PZ -0.01397 0.00302 0.00281 -0.00980 -0.01925 27 12 H 1S 0.00897 -0.03442 -0.01421 -0.02080 0.00584 28 13 H 1S 0.00880 -0.03337 -0.01342 -0.01839 0.00253 29 14 C 1S 0.01370 -0.10890 -0.04831 -0.06663 0.00531 30 1PX 0.13446 -0.39962 -0.14934 -0.22182 0.02225 31 1PY 0.01950 -0.08603 -0.01750 -0.05002 -0.00133 32 1PZ 0.04800 -0.17369 -0.05804 -0.09419 0.01235 33 15 H 1S 0.00668 -0.01394 -0.00273 -0.01084 0.00103 34 16 H 1S -0.00044 -0.02489 -0.00042 -0.01252 0.00611 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S -0.01343 1.10056 8 1PX 0.01605 0.05275 1.00954 9 1PY -0.00251 0.02902 0.02694 0.99312 10 1PZ -0.00266 -0.03462 -0.00521 -0.02304 1.05070 11 5 H 1S -0.01991 0.56719 0.42513 0.38027 -0.56428 12 6 C 1S 0.04892 0.28492 0.01696 -0.48755 0.03100 13 1PX 0.00302 0.01616 0.36970 -0.01267 0.24228 14 1PY 0.06705 0.48761 0.01447 -0.64802 0.01697 15 1PZ 0.00969 0.03076 0.24251 -0.01607 0.31150 16 7 H 1S -0.01274 -0.01954 -0.00766 0.01994 -0.00999 17 8 C 1S 0.01343 -0.00276 -0.00709 0.00747 -0.01580 18 1PX -0.01322 -0.00239 0.00221 0.02563 -0.02080 19 1PY 0.00994 -0.01312 -0.01879 0.01553 -0.00117 20 1PZ -0.00218 -0.00890 -0.01476 -0.00070 -0.01490 21 9 H 1S 0.00060 -0.01653 -0.03883 0.01704 -0.03439 22 10 H 1S 0.00219 0.04892 0.00314 -0.06704 0.00973 23 11 C 1S 0.00903 -0.00625 0.03932 0.00582 0.02946 24 1PX -0.00546 -0.01328 0.21615 0.02341 0.17249 25 1PY 0.01366 0.00011 -0.02914 -0.00580 -0.02448 26 1PZ -0.00214 -0.00548 0.08628 0.01117 0.06739 27 12 H 1S -0.00197 0.00204 -0.00863 -0.00213 -0.00718 28 13 H 1S -0.00232 0.00161 -0.00248 0.00098 -0.00104 29 14 C 1S -0.00498 -0.00181 0.02102 0.00431 0.02367 30 1PX -0.00256 -0.00221 -0.00767 0.00048 -0.01321 31 1PY 0.00106 -0.00068 0.02389 0.00600 0.02095 32 1PZ -0.00023 0.00571 0.00271 0.00784 0.00323 33 15 H 1S 0.00620 0.00072 0.02826 0.00432 0.02080 34 16 H 1S 0.00680 0.00801 0.03158 0.00798 0.03349 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S -0.01954 1.10056 13 1PX -0.00765 0.05281 1.00959 14 1PY -0.01995 -0.02896 -0.02693 0.99305 15 1PZ -0.01001 -0.03459 -0.00527 0.02305 1.05068 16 7 H 1S -0.01510 0.56720 0.42606 -0.37989 -0.56383 17 8 C 1S 0.03982 0.29853 -0.36398 -0.23908 0.25169 18 1PX 0.05913 0.33390 0.19648 -0.30627 0.62773 19 1PY 0.02672 0.25631 -0.34373 -0.06700 0.12822 20 1PZ -0.01996 -0.27028 0.51667 0.18110 0.07735 21 9 H 1S 0.00759 0.00167 0.02991 0.00610 0.00067 22 10 H 1S -0.01274 -0.01343 0.01604 0.00253 -0.00265 23 11 C 1S 0.00346 -0.00181 0.02102 -0.00427 0.02369 24 1PX 0.00329 -0.00222 -0.00769 -0.00048 -0.01320 25 1PY -0.00007 0.00067 -0.02388 0.00596 -0.02098 26 1PZ 0.00160 0.00572 0.00272 -0.00784 0.00325 27 12 H 1S 0.00248 0.00801 0.03163 -0.00791 0.03356 28 13 H 1S 0.00308 0.00072 0.02821 -0.00425 0.02078 29 14 C 1S 0.00421 -0.00624 0.03929 -0.00574 0.02947 30 1PX 0.02532 -0.01331 0.21611 -0.02296 0.17262 31 1PY 0.00144 -0.00013 0.02945 -0.00576 0.02475 32 1PZ 0.00860 -0.00548 0.08624 -0.01099 0.06743 33 15 H 1S 0.00669 0.00161 -0.00246 -0.00099 -0.00102 34 16 H 1S 0.00014 0.00203 -0.00864 0.00211 -0.00718 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S -0.01270 1.12397 18 1PX -0.01420 -0.03116 0.98522 19 1PY -0.00702 -0.03051 -0.00303 1.08815 20 1PZ 0.02010 0.03544 -0.02444 0.04792 1.07114 21 9 H 1S 0.07759 0.55216 -0.24750 0.30657 0.70744 22 10 H 1S -0.01991 0.55287 -0.07199 -0.80683 -0.10534 23 11 C 1S 0.00420 0.01371 -0.10897 0.04812 -0.06677 24 1PX 0.02526 0.13453 -0.39977 0.14863 -0.22223 25 1PY -0.00140 -0.01933 0.08546 -0.01712 0.04980 26 1PZ 0.00859 0.04803 -0.17381 0.05780 -0.09441 27 12 H 1S 0.00014 -0.00044 -0.02493 0.00036 -0.01257 28 13 H 1S 0.00670 0.00668 -0.01389 0.00271 -0.01079 29 14 C 1S 0.00346 -0.00428 -0.00868 -0.00409 -0.01257 30 1PX 0.00329 -0.03246 0.00870 -0.00741 -0.01819 31 1PY 0.00006 -0.00093 -0.02250 0.01014 -0.01458 32 1PZ 0.00160 -0.01400 0.00306 -0.00283 -0.00980 33 15 H 1S 0.00308 0.00883 -0.03343 0.01338 -0.01845 34 16 H 1S 0.00246 0.00895 -0.03435 0.01412 -0.02080 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S -0.00634 0.86534 23 11 C 1S 0.00533 -0.00498 1.11902 24 1PX 0.02230 -0.00258 -0.01107 1.02282 25 1PY 0.00137 -0.00105 -0.05838 0.00969 1.02276 26 1PZ 0.01242 -0.00027 -0.00611 -0.03905 0.00809 27 12 H 1S 0.00612 0.00682 0.55474 -0.38350 -0.39924 28 13 H 1S 0.00104 0.00618 0.55445 0.14483 -0.39605 29 14 C 1S -0.00850 0.00904 0.30556 0.07345 0.49438 30 1PX -0.05385 -0.00540 0.07442 0.66177 -0.05066 31 1PY -0.00738 -0.01367 -0.49427 0.05285 -0.64642 32 1PZ -0.01923 -0.00214 0.03004 0.22474 -0.02027 33 15 H 1S 0.00253 -0.00233 -0.00745 -0.01682 -0.01204 34 16 H 1S 0.00586 -0.00197 -0.00970 -0.01898 -0.01502 26 27 28 29 30 26 1PZ 1.11570 27 12 H 1S 0.59495 0.86254 28 13 H 1S -0.69528 -0.01060 0.85614 29 14 C 1S 0.03049 -0.00971 -0.00744 1.11902 30 1PX 0.22477 -0.01903 -0.01684 -0.01119 1.02288 31 1PY 0.01989 0.01500 0.01201 0.05837 -0.00963 32 1PZ 0.19352 -0.01895 0.00266 -0.00605 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0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02275 32 1PZ 0.00000 1.11574 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12399 2 1PX 0.98517 3 1PY 1.08811 4 1PZ 1.07118 5 2 H 1S 0.85080 6 3 H 1S 0.86534 7 4 C 1S 1.10056 8 1PX 1.00954 9 1PY 0.99312 10 1PZ 1.05070 11 5 H 1S 0.86249 12 6 C 1S 1.10056 13 1PX 1.00959 14 1PY 0.99305 15 1PZ 1.05068 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98522 19 1PY 1.08815 20 1PZ 1.07114 21 9 H 1S 0.85078 22 10 H 1S 0.86534 23 11 C 1S 1.11902 24 1PX 1.02282 25 1PY 1.02276 26 1PZ 1.11570 27 12 H 1S 0.86254 28 13 H 1S 0.85614 29 14 C 1S 1.11902 30 1PX 1.02288 31 1PY 1.02275 32 1PZ 1.11574 33 15 H 1S 0.85613 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268443 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850799 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865337 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153920 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862494 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153876 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862498 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268480 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850781 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865336 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280294 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862544 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856138 0.000000 0.000000 0.000000 14 C 0.000000 4.280385 0.000000 0.000000 15 H 0.000000 0.000000 0.856126 0.000000 16 H 0.000000 0.000000 0.000000 0.862549 Mulliken charges: 1 1 C -0.268443 2 H 0.149201 3 H 0.134663 4 C -0.153920 5 H 0.137506 6 C -0.153876 7 H 0.137502 8 C -0.268480 9 H 0.149219 10 H 0.134664 11 C -0.280294 12 H 0.137456 13 H 0.143862 14 C -0.280385 15 H 0.143874 16 H 0.137451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015421 4 C -0.016414 6 C -0.016373 8 C 0.015402 11 C 0.001025 14 C 0.000939 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5314 Y= -0.0005 Z= 0.1478 Tot= 0.5516 N-N= 1.440467643588D+02 E-N=-2.461434268346D+02 KE=-2.102704652148D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057664 -1.075209 2 O -0.952668 -0.971430 3 O -0.926213 -0.941257 4 O -0.805972 -0.818329 5 O -0.751849 -0.777570 6 O -0.656493 -0.680199 7 O -0.619266 -0.613091 8 O -0.588273 -0.586501 9 O -0.530483 -0.499582 10 O -0.512338 -0.489798 11 O -0.501747 -0.505152 12 O -0.462264 -0.453799 13 O -0.461056 -0.480600 14 O -0.440243 -0.447728 15 O -0.429254 -0.457698 16 O -0.327546 -0.360852 17 O -0.325339 -0.354731 18 V 0.017307 -0.260074 19 V 0.030668 -0.254558 20 V 0.098256 -0.218324 21 V 0.184949 -0.168036 22 V 0.193649 -0.188128 23 V 0.209689 -0.151710 24 V 0.210103 -0.237055 25 V 0.216288 -0.211614 26 V 0.218221 -0.178911 27 V 0.224916 -0.243689 28 V 0.229009 -0.244547 29 V 0.234949 -0.245869 30 V 0.238251 -0.189005 31 V 0.239725 -0.207086 32 V 0.244458 -0.201741 33 V 0.244613 -0.228604 34 V 0.249275 -0.209648 Total kinetic energy from orbitals=-2.102704652148D+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 0.000045691 -0.000026997 -0.000029189 2 1 0.000003411 0.000000401 0.000001729 3 1 -0.000000943 -0.000001871 0.000000399 4 6 -0.000032862 0.000084166 0.000033763 5 1 0.000005489 0.000002094 0.000005272 6 6 -0.000031500 -0.000065562 0.000019976 7 1 -0.000003169 -0.000001377 -0.000002435 8 6 0.000042921 0.000016699 -0.000004563 9 1 0.000027664 -0.000002640 0.000023175 10 1 -0.000007752 0.000004920 -0.000011429 11 6 -0.000022102 0.000048266 -0.000015704 12 1 -0.000015215 0.000000984 -0.000007896 13 1 -0.000006541 -0.000004878 0.000001127 14 6 0.000015432 -0.000058167 -0.000006390 15 1 -0.000014745 0.000000389 -0.000001777 16 1 -0.000005780 0.000003571 -0.000006060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084166 RMS 0.000024925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061460 RMS 0.000013059 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 0.02294 0.02476 Eigenvalues --- 0.03985 0.04517 0.04745 0.05045 0.05305 Eigenvalues --- 0.05371 0.06260 0.06891 0.07032 0.07578 Eigenvalues --- 0.07951 0.08080 0.08448 0.08711 0.08853 Eigenvalues --- 0.09013 0.10099 0.11223 0.15683 0.15818 Eigenvalues --- 0.19779 0.20033 0.20971 0.34850 0.34851 Eigenvalues --- 0.35332 0.35333 0.35595 0.35596 0.35659 Eigenvalues --- 0.35660 0.35763 0.35764 0.40889 0.45187 Eigenvalues --- 0.46879 0.49027 RFO step: Lambda=-1.00249741D-07 EMin= 9.22971187D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019313 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R2 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04452 R3 2.60745 -0.00006 0.00000 -0.00012 -0.00012 2.60733 R4 3.99651 0.00002 0.00000 0.00028 0.00028 3.99679 R5 2.05918 0.00000 0.00000 0.00000 0.00000 2.05919 R6 2.66652 0.00005 0.00000 0.00012 0.00012 2.66664 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.60742 -0.00004 0.00000 -0.00007 -0.00007 2.60735 R9 2.05138 0.00001 0.00000 0.00003 0.00003 2.05141 R10 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 R11 3.99614 0.00004 0.00000 0.00051 0.00051 3.99666 R12 2.04618 0.00000 0.00000 0.00000 0.00000 2.04619 R13 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 R14 2.61119 -0.00004 0.00000 -0.00010 -0.00010 2.61108 R15 2.04719 0.00000 0.00000 0.00000 0.00000 2.04718 R16 2.04617 0.00000 0.00000 0.00000 0.00000 2.04617 A1 1.97867 0.00000 0.00000 0.00000 0.00000 1.97866 A2 2.12520 0.00000 0.00000 -0.00001 -0.00001 2.12519 A3 1.52525 0.00000 0.00000 0.00001 0.00001 1.52526 A4 2.11112 0.00000 0.00000 0.00000 0.00000 2.11113 A5 1.78129 0.00000 0.00000 0.00001 0.00001 1.78130 A6 1.74406 0.00000 0.00000 0.00002 0.00002 1.74408 A7 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A8 2.10692 0.00000 0.00000 -0.00002 -0.00002 2.10689 A9 2.06543 0.00000 0.00000 0.00002 0.00002 2.06545 A10 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 A11 2.10684 0.00000 0.00000 0.00002 0.00002 2.10686 A12 2.09684 0.00000 0.00000 -0.00002 -0.00002 2.09682 A13 2.12530 -0.00001 0.00000 -0.00005 -0.00005 2.12525 A14 2.11115 0.00000 0.00000 -0.00004 -0.00004 2.11110 A15 1.74407 -0.00001 0.00000 -0.00006 -0.00006 1.74401 A16 1.97856 0.00000 0.00000 0.00004 0.00004 1.97860 A17 1.52468 0.00003 0.00000 0.00036 0.00036 1.52504 A18 1.78180 -0.00001 0.00000 -0.00015 -0.00015 1.78165 A19 1.56364 0.00001 0.00000 0.00019 0.00019 1.56383 A20 1.57222 0.00000 0.00000 0.00000 0.00000 1.57222 A21 1.91795 -0.00001 0.00000 -0.00006 -0.00006 1.91789 A22 1.99335 0.00000 0.00000 -0.00006 -0.00006 1.99330 A23 2.11016 0.00000 0.00000 0.00000 0.00000 2.11016 A24 2.10568 0.00000 0.00000 0.00001 0.00001 2.10568 A25 1.91786 0.00001 0.00000 0.00002 0.00002 1.91788 A26 1.57167 0.00000 0.00000 0.00014 0.00014 1.57182 A27 1.56406 0.00000 0.00000 0.00000 0.00000 1.56407 A28 2.10576 0.00000 0.00000 0.00001 0.00001 2.10577 A29 2.11012 0.00000 0.00000 -0.00002 -0.00002 2.11011 A30 1.99341 0.00000 0.00000 -0.00007 -0.00007 1.99334 D1 -2.73979 0.00000 0.00000 0.00008 0.00008 -2.73971 D2 0.58395 0.00000 0.00000 0.00012 0.00012 0.58407 D3 -0.01231 0.00000 0.00000 0.00004 0.00004 -0.01227 D4 -2.97175 0.00000 0.00000 0.00007 0.00007 -2.97167 D5 1.91857 0.00000 0.00000 0.00006 0.00006 1.91863 D6 -1.04087 0.00000 0.00000 0.00010 0.00010 -1.04077 D7 -1.21782 0.00000 0.00000 0.00021 0.00021 -1.21762 D8 2.92122 0.00000 0.00000 0.00013 0.00013 2.92134 D9 0.92781 0.00000 0.00000 0.00019 0.00019 0.92800 D10 3.08709 0.00000 0.00000 0.00021 0.00021 3.08730 D11 0.94295 0.00000 0.00000 0.00013 0.00013 0.94307 D12 -1.05046 0.00000 0.00000 0.00020 0.00020 -1.05027 D13 0.90806 0.00001 0.00000 0.00020 0.00020 0.90826 D14 -1.23608 0.00000 0.00000 0.00012 0.00012 -1.23597 D15 3.05369 0.00001 0.00000 0.00018 0.00018 3.05388 D16 2.96332 -0.00001 0.00000 -0.00028 -0.00028 2.96304 D17 0.00064 -0.00001 0.00000 -0.00030 -0.00030 0.00035 D18 0.00067 -0.00001 0.00000 -0.00024 -0.00024 0.00043 D19 -2.96200 -0.00001 0.00000 -0.00026 -0.00026 -2.96226 D20 -0.58380 -0.00002 0.00000 -0.00020 -0.00020 -0.58400 D21 2.97189 -0.00001 0.00000 -0.00006 -0.00006 2.97183 D22 1.04037 0.00001 0.00000 0.00018 0.00018 1.04055 D23 2.73991 -0.00002 0.00000 -0.00022 -0.00022 2.73969 D24 0.01241 -0.00001 0.00000 -0.00008 -0.00008 0.01233 D25 -1.91910 0.00001 0.00000 0.00016 0.00016 -1.91894 D26 -3.05494 0.00000 0.00000 0.00008 0.00008 -3.05486 D27 1.23489 0.00000 0.00000 0.00014 0.00014 1.23503 D28 -0.90943 0.00000 0.00000 0.00015 0.00015 -0.90928 D29 -0.92906 0.00000 0.00000 0.00010 0.00010 -0.92896 D30 -2.92242 0.00000 0.00000 0.00016 0.00016 -2.92226 D31 1.21645 0.00000 0.00000 0.00016 0.00016 1.21662 D32 1.04900 0.00000 0.00000 0.00021 0.00021 1.04921 D33 -0.94435 0.00001 0.00000 0.00027 0.00027 -0.94409 D34 -3.08867 0.00000 0.00000 0.00027 0.00027 -3.08840 D35 0.00085 0.00000 0.00000 -0.00022 -0.00022 0.00063 D36 1.78878 0.00001 0.00000 -0.00001 -0.00001 1.78876 D37 -1.77962 -0.00001 0.00000 -0.00023 -0.00023 -1.77985 D38 1.78086 0.00001 0.00000 -0.00002 -0.00002 1.78084 D39 -2.71440 0.00001 0.00000 0.00018 0.00018 -2.71421 D40 0.00039 0.00000 0.00000 -0.00003 -0.00003 0.00036 D41 -1.78779 0.00000 0.00000 -0.00017 -0.00017 -1.78797 D42 0.00014 0.00001 0.00000 0.00003 0.00003 0.00017 D43 2.71492 -0.00001 0.00000 -0.00018 -0.00018 2.71474 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000929 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-5.012443D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.1149 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1147 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3693 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7652 -DE/DX = 0.0 ! ! A3 A(2,1,14) 87.3902 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9585 -DE/DX = 0.0 ! ! A5 A(3,1,14) 102.0607 -DE/DX = 0.0 ! ! A6 A(4,1,14) 99.9272 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1381 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7175 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3407 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3435 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7128 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1401 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7707 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9599 -DE/DX = 0.0 ! ! A15 A(6,8,11) 99.9277 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3632 -DE/DX = 0.0 ! ! A17 A(9,8,11) 87.3576 -DE/DX = 0.0 ! ! A18 A(10,8,11) 102.0894 -DE/DX = 0.0 ! ! A19 A(8,11,12) 89.5899 -DE/DX = 0.0 ! ! A20 A(8,11,13) 90.0814 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.8903 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2108 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9034 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6465 -DE/DX = 0.0 ! ! A25 A(1,14,11) 109.8853 -DE/DX = 0.0 ! ! A26 A(1,14,15) 90.0503 -DE/DX = 0.0 ! ! A27 A(1,14,16) 89.6142 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6509 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9011 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2137 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -156.9786 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 33.4579 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.7051 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -170.2686 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 109.9261 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -59.6374 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) -69.7762 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 167.3734 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 53.1595 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) 176.8773 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 54.0269 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -60.1871 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) 52.0281 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -70.8223 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 174.9637 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 169.7858 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0369 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0386 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -169.7103 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -33.4491 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 170.2765 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) 59.6088 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 156.9856 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.7112 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -109.9565 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) -175.0354 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) 70.7538 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -52.1064 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -53.2313 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -167.4421 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 69.6977 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 60.1033 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -54.1075 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -176.9678 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 0.0485 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) 102.4893 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -101.9649 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 102.0358 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.5234 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0224 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -102.4329 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0079 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 155.5537 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378726 1.410610 0.509603 2 1 0 0.063494 1.040538 1.480218 3 1 0 0.264307 2.480920 0.400559 4 6 0 1.259700 0.706321 -0.285204 5 1 0 1.845314 1.223892 -1.044523 6 6 0 1.260858 -0.704741 -0.284846 7 1 0 1.847815 -1.221780 -1.043484 8 6 0 0.380498 -1.409968 0.509780 9 1 0 0.063889 -1.039870 1.479930 10 1 0 0.267917 -2.480541 0.401369 11 6 0 -1.455872 -0.691888 -0.254370 12 1 0 -1.982873 -1.248845 0.510163 13 1 0 -1.291463 -1.243532 -1.172117 14 6 0 -1.457168 0.689891 -0.253741 15 1 0 -1.293929 1.242747 -1.170962 16 1 0 -1.984922 1.245120 0.511516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085550 0.000000 3 H 1.081918 1.811267 0.000000 4 C 1.379803 2.158547 2.147156 0.000000 5 H 2.145006 3.095613 2.483539 1.089674 0.000000 6 C 2.425699 2.755926 3.407540 1.411063 2.153677 7 H 3.391132 3.830268 4.278171 2.153704 2.445673 8 C 2.820579 2.654660 3.894154 2.425629 3.390982 9 H 2.654338 2.080408 3.687977 2.755875 3.830268 10 H 3.894233 3.688320 4.961462 3.407507 4.278038 11 C 2.893078 2.884193 3.668059 3.054549 3.897741 12 H 3.556663 3.220233 4.355798 3.869052 4.815235 13 H 3.558396 3.753367 4.331890 3.331212 3.992973 14 C 2.114861 2.332805 2.568924 2.717100 3.437569 15 H 2.377026 2.985338 2.535912 2.755602 3.141845 16 H 2.369435 2.275136 2.568763 3.384175 4.134297 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379786 2.145009 0.000000 9 H 2.158583 3.095658 1.085544 0.000000 10 H 2.147158 2.483577 1.081921 1.811202 0.000000 11 C 2.716931 3.437708 2.114668 2.332072 2.569187 12 H 3.383767 4.133851 2.368857 2.274501 2.568067 13 H 2.755338 3.141988 2.377379 2.985266 2.537265 14 C 3.055099 3.898858 2.892990 2.882933 3.668341 15 H 3.332394 3.995084 3.558862 3.752498 4.332951 16 H 3.869268 4.815962 3.555940 3.218172 4.355223 11 12 13 14 15 11 C 0.000000 12 H 1.082794 0.000000 13 H 1.083329 1.818830 0.000000 14 C 1.381780 2.149096 2.146857 0.000000 15 H 2.146900 3.083643 2.486280 1.083324 0.000000 16 H 2.149064 2.493966 3.083650 1.082784 1.818848 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 0.378725 1.410610 0.509603 2 1 0 0.063493 1.040538 1.480218 3 1 0 0.264305 2.480920 0.400559 4 6 0 1.259699 0.706322 -0.285204 5 1 0 1.845313 1.223893 -1.044523 6 6 0 1.260859 -0.704740 -0.284846 7 1 0 1.847816 -1.221779 -1.043484 8 6 0 0.380499 -1.409968 0.509780 9 1 0 0.063890 -1.039870 1.479930 10 1 0 0.267919 -2.480541 0.401369 11 6 0 -1.455871 -0.691889 -0.254370 12 1 0 -1.982872 -1.248847 0.510163 13 1 0 -1.291462 -1.243533 -1.172117 14 6 0 -1.457169 0.689890 -0.253741 15 1 0 -1.293930 1.242746 -1.170962 16 1 0 -1.984923 1.245118 0.511516 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991650 3.8660821 2.4555517 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C6H10|JIR15|02-Nov-2017|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,0.378726,1.41061,0.509603|H, 0.063494,1.040538,1.480218|H,0.264307,2.48092,0.400559|C,1.2597,0.7063 21,-0.285204|H,1.845314,1.223892,-1.044523|C,1.260858,-0.704741,-0.284 846|H,1.847815,-1.22178,-1.043484|C,0.380498,-1.409968,0.50978|H,0.063 889,-1.03987,1.47993|H,0.267917,-2.480541,0.401369|C,-1.455872,-0.6918 88,-0.25437|H,-1.982873,-1.248845,0.510163|H,-1.291463,-1.243532,-1.17 2117|C,-1.457168,0.689891,-0.253741|H,-1.293929,1.242747,-1.170962|H,- 1.984922,1.24512,0.511516||Version=EM64W-G09RevD.01|State=1-A|HF=0.112 8602|RMSD=7.652e-009|RMSF=2.493e-005|Dipole=-0.2090677,-0.0001978,0.05 81635|PG=C01 [X(C6H10)]||@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 12:09:40 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Comp Labs Y3\Exercises\datsbeorbitalsjir15.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.378726,1.41061,0.509603 H,0,0.063494,1.040538,1.480218 H,0,0.264307,2.48092,0.400559 C,0,1.2597,0.706321,-0.285204 H,0,1.845314,1.223892,-1.044523 C,0,1.260858,-0.704741,-0.284846 H,0,1.847815,-1.22178,-1.043484 C,0,0.380498,-1.409968,0.50978 H,0,0.063889,-1.03987,1.47993 H,0,0.267917,-2.480541,0.401369 C,0,-1.455872,-0.691888,-0.25437 H,0,-1.982873,-1.248845,0.510163 H,0,-1.291463,-1.243532,-1.172117 C,0,-1.457168,0.689891,-0.253741 H,0,-1.293929,1.242747,-1.170962 H,0,-1.984922,1.24512,0.511516 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1149 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0855 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.1147 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3693 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7652 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 87.3902 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9585 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 102.0607 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 99.9272 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1381 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7175 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3407 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3435 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.7128 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1401 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7707 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9599 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 99.9277 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3632 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 87.3576 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 102.0894 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 89.5899 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 90.0814 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.8903 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2108 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.9034 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6465 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 109.8853 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 90.0503 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 89.6142 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6509 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.9011 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2137 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -156.9786 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 33.4579 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.7051 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -170.2686 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 109.9261 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -59.6374 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) -69.7762 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 167.3734 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 53.1595 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) 176.8773 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 54.0269 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -60.1871 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) 52.0281 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -70.8223 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 174.9637 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 169.7858 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0369 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0386 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -169.7103 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -33.4491 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 170.2765 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,11) 59.6088 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 156.9856 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 0.7112 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) -109.9565 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) -175.0354 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) 70.7538 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) -52.1064 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -53.2313 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -167.4421 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 69.6977 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 60.1033 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -54.1075 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -176.9678 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) 0.0485 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) 102.4893 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) -101.9649 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) 102.0358 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -155.5234 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0224 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) -102.4329 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0079 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 155.5537 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 0.378726 1.410610 0.509603 2 1 0 0.063494 1.040538 1.480218 3 1 0 0.264307 2.480920 0.400559 4 6 0 1.259700 0.706321 -0.285204 5 1 0 1.845314 1.223892 -1.044523 6 6 0 1.260858 -0.704741 -0.284846 7 1 0 1.847815 -1.221780 -1.043484 8 6 0 0.380498 -1.409968 0.509780 9 1 0 0.063889 -1.039870 1.479930 10 1 0 0.267917 -2.480541 0.401369 11 6 0 -1.455872 -0.691888 -0.254370 12 1 0 -1.982873 -1.248845 0.510163 13 1 0 -1.291463 -1.243532 -1.172117 14 6 0 -1.457168 0.689891 -0.253741 15 1 0 -1.293929 1.242747 -1.170962 16 1 0 -1.984922 1.245120 0.511516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085550 0.000000 3 H 1.081918 1.811267 0.000000 4 C 1.379803 2.158547 2.147156 0.000000 5 H 2.145006 3.095613 2.483539 1.089674 0.000000 6 C 2.425699 2.755926 3.407540 1.411063 2.153677 7 H 3.391132 3.830268 4.278171 2.153704 2.445673 8 C 2.820579 2.654660 3.894154 2.425629 3.390982 9 H 2.654338 2.080408 3.687977 2.755875 3.830268 10 H 3.894233 3.688320 4.961462 3.407507 4.278038 11 C 2.893078 2.884193 3.668059 3.054549 3.897741 12 H 3.556663 3.220233 4.355798 3.869052 4.815235 13 H 3.558396 3.753367 4.331890 3.331212 3.992973 14 C 2.114861 2.332805 2.568924 2.717100 3.437569 15 H 2.377026 2.985338 2.535912 2.755602 3.141845 16 H 2.369435 2.275136 2.568763 3.384175 4.134297 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379786 2.145009 0.000000 9 H 2.158583 3.095658 1.085544 0.000000 10 H 2.147158 2.483577 1.081921 1.811202 0.000000 11 C 2.716931 3.437708 2.114668 2.332072 2.569187 12 H 3.383767 4.133851 2.368857 2.274501 2.568067 13 H 2.755338 3.141988 2.377379 2.985266 2.537265 14 C 3.055099 3.898858 2.892990 2.882933 3.668341 15 H 3.332394 3.995084 3.558862 3.752498 4.332951 16 H 3.869268 4.815962 3.555940 3.218172 4.355223 11 12 13 14 15 11 C 0.000000 12 H 1.082794 0.000000 13 H 1.083329 1.818830 0.000000 14 C 1.381780 2.149096 2.146857 0.000000 15 H 2.146900 3.083643 2.486280 1.083324 0.000000 16 H 2.149064 2.493966 3.083650 1.082784 1.818848 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 0.378725 1.410610 0.509603 2 1 0 0.063493 1.040538 1.480218 3 1 0 0.264305 2.480920 0.400559 4 6 0 1.259699 0.706322 -0.285204 5 1 0 1.845313 1.223893 -1.044523 6 6 0 1.260859 -0.704740 -0.284846 7 1 0 1.847816 -1.221779 -1.043484 8 6 0 0.380499 -1.409968 0.509780 9 1 0 0.063890 -1.039870 1.479930 10 1 0 0.267919 -2.480541 0.401369 11 6 0 -1.455871 -0.691889 -0.254370 12 1 0 -1.982872 -1.248847 0.510163 13 1 0 -1.291462 -1.243533 -1.172117 14 6 0 -1.457169 0.689890 -0.253741 15 1 0 -1.293930 1.242746 -1.170962 16 1 0 -1.984923 1.245118 0.511516 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991650 3.8660821 2.4555517 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.715686329846 2.665667171373 0.963010065416 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.119984718940 1.966331984146 2.797206595887 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 0.499464201152 4.688259782503 0.756946768982 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 2.380486942801 1.334755122312 -0.538957493085 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 3.487136270772 2.312823417060 -1.973862450581 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.382677294795 -1.331765612527 -0.538280971129 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 3.491866027415 -2.308826870174 -1.971899025129 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 0.719039020573 -2.664452782495 0.963344546941 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.120734181913 -1.965069379943 2.796662354760 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.506293317484 -4.687542721245 0.758477447149 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.751198400863 -1.307480907754 -0.480689677503 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -3.747085153811 -2.359977870854 0.964068312050 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -2.440509615988 -2.349936751850 -2.214980166781 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 -2.753649492539 1.303702976536 -0.479501039766 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 -2.445173291186 2.348449644512 -2.212797533097 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -3.750960824373 2.352932961171 0.966625111508 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 144.0467643588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\Exercises\datsbeorbitalsjir15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860246338 A.U. after 2 cycles NFock= 1 Conv=0.97D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.43D-04 Max=8.92D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.52D-07 Max=1.96D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.29D-08 Max=3.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.82D-09 Max=6.97D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46226 -0.46106 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.34931 -0.08936 0.47060 0.36868 -0.04133 2 1PX 0.04152 -0.11786 0.05599 -0.05851 -0.16479 3 1PY -0.09843 0.03975 0.01115 0.08490 0.02298 4 1PZ -0.05783 0.03549 -0.05757 0.12099 0.05074 5 2 H 1S 0.16152 -0.00776 0.17527 0.23628 0.03400 6 3 H 1S 0.12143 -0.01631 0.22682 0.21651 0.00736 7 4 C 1S 0.42075 -0.30409 0.28781 -0.26958 -0.18321 8 1PX -0.08910 -0.01591 -0.08325 -0.15003 -0.01591 9 1PY -0.06859 0.06943 0.20462 0.20387 -0.12116 10 1PZ 0.05901 -0.01163 0.06467 0.17734 -0.00866 11 5 H 1S 0.13872 -0.12366 0.13518 -0.18303 -0.11912 12 6 C 1S 0.42078 -0.30404 -0.28784 -0.26959 0.18324 13 1PX -0.08926 -0.01581 0.08297 -0.14977 0.01614 14 1PY 0.06846 -0.06950 0.20469 -0.20402 -0.12117 15 1PZ 0.05896 -0.01157 -0.06470 0.17738 0.00875 16 7 H 1S 0.13872 -0.12364 -0.13519 -0.18303 0.11915 17 8 C 1S 0.34939 -0.08921 -0.47056 0.36870 0.04135 18 1PX 0.04139 -0.11784 -0.05605 -0.05845 0.16483 19 1PY 0.09849 -0.03989 0.01109 -0.08496 0.02315 20 1PZ -0.05783 0.03548 0.05753 0.12102 -0.05067 21 9 H 1S 0.16158 -0.00764 -0.17524 0.23630 -0.03403 22 10 H 1S 0.12145 -0.01626 -0.22679 0.21654 -0.00730 23 11 C 1S 0.27707 0.50618 -0.11927 -0.12808 -0.40896 24 1PX 0.04588 -0.04496 -0.03289 0.05745 0.03667 25 1PY 0.06287 0.14396 0.08518 -0.08314 0.27845 26 1PZ 0.01261 -0.00502 -0.01094 0.06220 0.00330 27 12 H 1S 0.11324 0.21069 -0.07933 -0.01904 -0.28970 28 13 H 1S 0.11894 0.19663 -0.08202 -0.05947 -0.27191 29 14 C 1S 0.27702 0.50614 0.11945 -0.12808 0.40901 30 1PX 0.04599 -0.04468 0.03275 0.05732 -0.03717 31 1PY -0.06283 -0.14405 0.08516 0.08320 0.27839 32 1PZ 0.01253 -0.00515 0.01092 0.06221 -0.00305 33 15 H 1S 0.11892 0.19661 0.08215 -0.05941 0.27196 34 16 H 1S 0.11320 0.21067 0.07935 -0.01907 0.28970 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S -0.23983 -0.06007 -0.00913 -0.00427 0.02881 2 1PX 0.14991 -0.01528 -0.08312 -0.24097 -0.00973 3 1PY -0.11915 -0.34618 0.09873 0.04807 0.04883 4 1PZ -0.25300 0.15548 0.15887 0.30675 0.14793 5 2 H 1S -0.24391 0.14811 0.10469 0.23679 0.10539 6 3 H 1S -0.18745 -0.26311 0.05777 0.03525 0.03373 7 4 C 1S 0.28061 -0.00140 0.02500 -0.01989 -0.01976 8 1PX 0.07029 -0.12999 0.20765 0.18665 0.14015 9 1PY 0.16661 -0.29732 -0.03787 -0.28600 0.05528 10 1PZ -0.11748 0.23172 -0.13228 -0.16013 -0.07071 11 5 H 1S 0.25960 -0.24395 0.13824 0.04723 0.10209 12 6 C 1S -0.28056 -0.00133 0.02510 -0.01991 -0.01979 13 1PX -0.07064 -0.13051 0.20773 0.18620 0.14050 14 1PY 0.16665 0.29718 0.03807 0.28623 -0.05511 15 1PZ 0.11729 0.23147 -0.13242 -0.16015 -0.07086 16 7 H 1S -0.25959 -0.24386 0.13845 0.04717 0.10231 17 8 C 1S 0.23978 -0.06016 -0.00934 -0.00419 0.02875 18 1PX -0.14992 -0.01588 -0.08316 -0.24108 -0.00982 19 1PY -0.11921 0.34625 -0.09883 -0.04826 -0.04924 20 1PZ 0.25299 0.15522 0.15869 0.30666 0.14795 21 9 H 1S 0.24392 0.14804 0.10453 0.23684 0.10527 22 10 H 1S 0.18741 -0.26315 0.05773 0.03527 0.03407 23 11 C 1S -0.14388 -0.01039 -0.00303 -0.02078 0.02205 24 1PX 0.03171 0.00552 -0.20018 0.11011 0.11514 25 1PY 0.09372 0.09560 -0.04507 -0.19067 0.56150 26 1PZ 0.04994 0.13635 0.42611 -0.22201 -0.02970 27 12 H 1S -0.07761 0.02117 0.28216 -0.07451 -0.25523 28 13 H 1S -0.12489 -0.11914 -0.24206 0.19871 -0.17002 29 14 C 1S 0.14381 -0.01036 -0.00307 -0.02076 0.02206 30 1PX -0.03195 0.00565 -0.20018 0.10975 0.11618 31 1PY 0.09366 -0.09570 0.04428 0.19111 -0.56126 32 1PZ -0.04951 0.13635 0.42619 -0.22195 -0.03021 33 15 H 1S 0.12465 -0.11919 -0.24208 0.19879 -0.17006 34 16 H 1S 0.07774 0.02128 0.28214 -0.07457 -0.25520 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46226 -0.46106 -0.44024 -0.42925 1 1 C 1S -0.05073 -0.00671 -0.05272 0.00570 -0.01052 2 1PX -0.08806 0.31369 -0.11143 0.07370 -0.10610 3 1PY 0.48465 -0.04548 -0.01182 0.32998 -0.05726 4 1PZ -0.11778 0.22395 0.29639 -0.03723 0.23686 5 2 H 1S -0.18670 0.08955 0.20118 -0.15832 0.18470 6 3 H 1S 0.34740 -0.08417 -0.05448 0.26969 -0.06283 7 4 C 1S -0.06371 0.02257 0.06570 0.04698 0.02028 8 1PX 0.14259 0.28288 0.25315 0.04277 0.14707 9 1PY 0.00403 0.18469 0.02711 -0.38709 -0.00503 10 1PZ -0.20164 0.27753 -0.20481 0.19816 -0.13788 11 5 H 1S 0.12697 0.05248 0.27310 -0.22226 0.16215 12 6 C 1S 0.06364 0.02362 -0.06544 0.04690 -0.02034 13 1PX -0.14304 0.28652 -0.24913 0.04159 -0.14741 14 1PY 0.00407 -0.18444 0.02370 0.38728 -0.00573 15 1PZ 0.20094 0.27510 0.20847 0.19845 0.13737 16 7 H 1S -0.12689 0.05626 -0.27206 -0.22278 -0.16184 17 8 C 1S 0.05076 -0.00731 0.05266 0.00578 0.01050 18 1PX 0.08667 0.31195 0.11631 0.07458 0.10616 19 1PY 0.48480 0.04706 -0.01092 -0.32987 -0.05664 20 1PZ 0.11740 0.22880 -0.29275 -0.03753 -0.23675 21 9 H 1S 0.18670 0.09288 -0.19958 -0.15872 -0.18445 22 10 H 1S -0.34729 -0.08549 0.05303 0.26976 0.06236 23 11 C 1S 0.02229 0.01007 0.00120 0.00361 0.00036 24 1PX 0.00005 -0.30411 0.11697 -0.16850 -0.15855 25 1PY -0.00323 -0.03442 -0.00186 0.10844 -0.00129 26 1PZ 0.04576 -0.18752 -0.27133 -0.04900 0.37569 27 12 H 1S 0.03485 0.02661 -0.20532 -0.00867 0.28234 28 13 H 1S -0.02475 0.09017 0.20057 -0.03144 -0.27938 29 14 C 1S -0.02235 0.01006 -0.00103 0.00358 -0.00035 30 1PX 0.00055 -0.30238 -0.12138 -0.16812 0.15851 31 1PY -0.00377 0.03406 -0.00184 -0.10873 -0.00067 32 1PZ -0.04527 -0.19161 0.26856 -0.04939 -0.37566 33 15 H 1S 0.02431 0.09324 -0.19921 -0.03122 0.27931 34 16 H 1S -0.03508 0.02340 0.20570 -0.00896 -0.28235 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S -0.05760 -0.04435 -0.08126 0.01814 0.04927 2 1PX 0.46804 0.03398 0.47978 0.03048 -0.34785 3 1PY 0.16048 0.03788 0.14506 -0.00630 -0.09848 4 1PZ 0.26427 -0.04312 0.28356 0.02172 -0.17987 5 2 H 1S -0.00684 -0.09699 0.01198 0.07273 -0.01732 6 3 H 1S 0.04130 0.00861 0.00709 0.00188 0.02126 7 4 C 1S -0.00045 0.00639 -0.00426 -0.01677 0.05364 8 1PX 0.20753 0.34130 -0.22878 -0.34373 0.30380 9 1PY 0.03554 0.02208 -0.04756 -0.00966 0.00323 10 1PZ 0.25489 0.29583 -0.20887 -0.29250 0.29847 11 5 H 1S -0.05376 -0.00645 -0.03356 0.01101 -0.00107 12 6 C 1S 0.00048 0.00635 -0.00425 0.01675 -0.05367 13 1PX -0.20568 0.34209 -0.22904 0.34336 -0.30359 14 1PY 0.03498 -0.02153 0.04708 -0.00890 0.00260 15 1PZ -0.25342 0.29743 -0.20930 0.29251 -0.29873 16 7 H 1S 0.05363 -0.00688 -0.03348 -0.01094 0.00097 17 8 C 1S 0.05742 -0.04460 -0.08128 -0.01828 -0.04922 18 1PX -0.46787 0.03653 0.47976 -0.02999 0.34802 19 1PY 0.15937 -0.03867 -0.14411 -0.00656 -0.09777 20 1PZ -0.26492 -0.04192 0.28401 -0.02141 0.18015 21 9 H 1S 0.00634 -0.09714 0.01201 -0.07276 0.01727 22 10 H 1S -0.04126 0.00887 0.00713 -0.00183 -0.02123 23 11 C 1S -0.02540 0.07518 0.04531 0.07011 0.05846 24 1PX 0.21908 0.47684 0.21381 0.48738 0.34849 25 1PY 0.02265 -0.09967 -0.04193 -0.06993 -0.05602 26 1PZ 0.10940 0.18560 0.09075 0.19711 0.14650 27 12 H 1S -0.05219 0.01028 0.04861 -0.04302 0.00080 28 13 H 1S -0.07559 0.02364 0.04273 -0.03122 -0.00190 29 14 C 1S 0.02579 0.07500 0.04536 -0.07003 -0.05842 30 1PX -0.21672 0.47791 0.21433 -0.48707 -0.34840 31 1PY 0.02280 0.10024 0.04234 -0.07057 -0.05650 32 1PZ -0.10850 0.18605 0.09090 -0.19696 -0.14641 33 15 H 1S 0.07576 0.02335 0.04276 0.03129 0.00193 34 16 H 1S 0.05212 0.00991 0.04848 0.04303 -0.00083 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S -0.03956 -0.14407 0.02931 -0.01852 0.14552 2 1PX -0.13015 -0.22033 0.00114 -0.00920 0.10972 3 1PY 0.22584 0.08925 0.00170 0.04008 -0.40385 4 1PZ 0.02700 0.31191 0.00559 -0.01838 0.07985 5 2 H 1S 0.07521 -0.20583 -0.01975 0.03864 -0.28601 6 3 H 1S -0.24690 0.04553 -0.02641 -0.02845 0.29806 7 4 C 1S -0.14337 0.07223 0.00610 0.02415 -0.24209 8 1PX -0.05759 -0.29665 -0.00655 -0.00118 0.07248 9 1PY 0.56917 0.06217 -0.03710 0.01705 -0.15076 10 1PZ 0.04718 0.29532 -0.00639 0.00453 -0.06974 11 5 H 1S -0.11083 0.31070 0.01458 -0.02075 0.16614 12 6 C 1S 0.14333 0.07211 -0.00634 0.02416 -0.24188 13 1PX 0.05676 -0.29679 0.00670 -0.00119 0.07206 14 1PY 0.56926 -0.06242 -0.03693 -0.01749 0.15066 15 1PZ -0.04753 0.29503 0.00629 0.00465 -0.06959 16 7 H 1S 0.11079 0.31077 -0.01448 -0.02090 0.16613 17 8 C 1S 0.03963 -0.14405 -0.02915 -0.01891 0.14534 18 1PX 0.12983 -0.22027 -0.00100 -0.00920 0.10875 19 1PY 0.22611 -0.08935 0.00215 -0.04005 0.40409 20 1PZ -0.02708 0.31175 -0.00551 -0.01829 0.08000 21 9 H 1S -0.07524 -0.20580 0.01944 0.03877 -0.28625 22 10 H 1S 0.24693 0.04559 0.02675 -0.02812 0.29822 23 11 C 1S 0.01090 0.00312 0.20528 -0.02401 0.01629 24 1PX 0.00018 0.01145 0.06666 0.17261 0.00053 25 1PY 0.02359 -0.00177 0.62744 0.02477 -0.01622 26 1PZ 0.00048 -0.00454 0.02829 -0.39916 -0.04784 27 12 H 1S 0.00907 0.00541 0.16342 0.41332 0.02801 28 13 H 1S 0.00325 -0.00747 0.16848 -0.36485 -0.06353 29 14 C 1S -0.01088 0.00308 -0.20505 -0.02590 0.01623 30 1PX -0.00023 0.01140 -0.06954 0.17173 0.00052 31 1PY 0.02361 0.00197 0.62754 -0.01789 0.01626 32 1PZ -0.00049 -0.00454 -0.02373 -0.39943 -0.04776 33 15 H 1S -0.00330 -0.00751 -0.16484 -0.36652 -0.06344 34 16 H 1S -0.00906 0.00533 -0.16749 0.41152 0.02803 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.21336 -0.16687 0.39962 -0.00822 0.18647 2 1PX 0.23188 0.01936 -0.04599 -0.01078 -0.05120 3 1PY -0.03848 0.11577 0.14279 -0.01521 0.36964 4 1PZ -0.34135 -0.15136 0.14476 -0.01112 -0.00774 5 2 H 1S 0.20140 0.31429 -0.32112 -0.00313 -0.02470 6 3 H 1S -0.14869 -0.00138 -0.38452 -0.00006 -0.43407 7 4 C 1S -0.35222 0.34016 -0.00612 -0.07376 0.15169 8 1PX 0.24855 0.13171 0.05829 -0.04263 -0.07834 9 1PY -0.03090 -0.05530 -0.03316 -0.00485 -0.28435 10 1PZ -0.17388 -0.15570 -0.08054 0.07049 0.10161 11 5 H 1S 0.04826 -0.39974 -0.05187 0.11438 0.10993 12 6 C 1S 0.35247 -0.34016 -0.00631 0.07381 -0.15125 13 1PX -0.24868 -0.13172 0.05826 0.04264 0.07895 14 1PY -0.03138 -0.05544 0.03312 -0.00484 -0.28464 15 1PZ 0.17391 0.15570 -0.08041 -0.07047 -0.10159 16 7 H 1S -0.04838 0.39976 -0.05170 -0.11440 -0.11052 17 8 C 1S -0.21351 0.16671 0.39961 0.00827 -0.18670 18 1PX -0.23225 -0.01965 -0.04587 0.01078 0.05044 19 1PY -0.03899 0.11578 -0.14271 -0.01531 0.36991 20 1PZ 0.34122 0.15114 0.14484 0.01119 0.00779 21 9 H 1S -0.20124 -0.31406 -0.32116 0.00309 0.02461 22 10 H 1S 0.14845 0.00144 -0.38445 -0.00007 0.43440 23 11 C 1S -0.00713 0.08915 0.09916 0.47086 -0.02687 24 1PX 0.01917 -0.03854 -0.02243 -0.13193 -0.00491 25 1PY -0.00763 0.02377 -0.06791 0.03080 -0.04035 26 1PZ 0.00283 0.01454 -0.01952 0.06222 0.02905 27 12 H 1S 0.00303 -0.07177 -0.07823 -0.40773 -0.02316 28 13 H 1S 0.00447 -0.03605 -0.10342 -0.25323 0.01885 29 14 C 1S 0.00712 -0.08909 0.09933 -0.47066 0.02702 30 1PX -0.01921 0.03847 -0.02252 0.13185 0.00493 31 1PY -0.00767 0.02389 0.06796 0.03126 -0.04019 32 1PZ -0.00266 -0.01453 -0.01964 -0.06239 -0.02907 33 15 H 1S -0.00430 0.03599 -0.10372 0.25289 -0.01895 34 16 H 1S -0.00320 0.07171 -0.07824 0.40766 0.02297 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24461 0.24928 1 1 C 1S 0.09255 -0.00046 0.10183 0.31162 2 1PX 0.12645 -0.00495 -0.04623 -0.02340 3 1PY 0.14353 0.02432 -0.01150 -0.08959 4 1PZ -0.22878 -0.01007 0.05719 0.17359 5 2 H 1S 0.17197 0.01513 -0.12870 -0.38433 6 3 H 1S -0.19951 -0.02484 -0.06152 -0.10418 7 4 C 1S -0.29812 0.01271 0.01768 0.06274 8 1PX -0.06791 -0.01004 0.03866 0.19786 9 1PY -0.24366 -0.02361 0.01521 0.05213 10 1PZ 0.12838 0.01382 -0.02889 -0.26126 11 5 H 1S 0.39649 0.01063 -0.05166 -0.28367 12 6 C 1S -0.29824 -0.01255 0.01770 -0.06281 13 1PX -0.06827 0.01058 0.03846 -0.19811 14 1PY 0.24323 -0.02373 -0.01491 0.05201 15 1PZ 0.12798 -0.01417 -0.02851 0.26118 16 7 H 1S 0.39623 -0.01122 -0.05130 0.28378 17 8 C 1S 0.09231 0.00196 0.10160 -0.31171 18 1PX 0.12691 0.00432 -0.04632 0.02375 19 1PY -0.14294 0.02434 0.01123 -0.08967 20 1PZ -0.22854 0.01075 0.05692 -0.17363 21 9 H 1S 0.17196 -0.01682 -0.12832 0.38449 22 10 H 1S -0.19890 0.02377 -0.06162 0.10422 23 11 C 1S -0.04526 0.10526 -0.35971 0.06492 24 1PX 0.00374 0.16438 0.05089 0.01037 25 1PY 0.03333 0.00738 0.27289 -0.01630 26 1PZ 0.00759 -0.45082 0.05053 0.00106 27 12 H 1S 0.04093 0.27318 0.32950 -0.05608 28 13 H 1S 0.04588 -0.42389 0.37684 -0.05686 29 14 C 1S -0.04522 -0.10981 -0.35863 -0.06469 30 1PX 0.00385 -0.16369 0.05352 -0.01037 31 1PY -0.03334 0.00318 -0.27292 -0.01613 32 1PZ 0.00737 0.45151 0.04444 -0.00113 33 15 H 1S 0.04571 0.42868 0.37159 0.05662 34 16 H 1S 0.04104 -0.26905 0.33323 0.05586 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12399 2 1PX -0.03120 0.98517 3 1PY 0.03047 0.00285 1.08811 4 1PZ 0.03544 -0.02433 -0.04795 1.07118 5 2 H 1S 0.55217 -0.24651 -0.30657 0.70778 0.85080 6 3 H 1S 0.55288 -0.07336 0.80665 -0.10577 -0.00635 7 4 C 1S 0.29852 0.33414 -0.25593 -0.27036 0.00167 8 1PX -0.36423 0.19617 0.34443 0.51672 0.02993 9 1PY 0.23863 0.30693 -0.06613 -0.18039 -0.00605 10 1PZ 0.25176 0.62766 -0.12730 0.07678 0.00067 11 5 H 1S -0.01270 -0.01419 0.00701 0.02011 0.07758 12 6 C 1S -0.00276 -0.00243 0.01311 -0.00891 -0.01653 13 1PX -0.00707 0.00222 0.01872 -0.01478 -0.03878 14 1PY -0.00750 -0.02566 0.01553 0.00069 -0.01712 15 1PZ -0.01581 -0.02076 0.00112 -0.01488 -0.03439 16 7 H 1S 0.03983 0.05908 -0.02666 -0.02006 0.00758 17 8 C 1S -0.03375 0.04139 0.02949 0.01850 0.00452 18 1PX 0.04136 -0.22929 -0.07240 -0.12787 -0.00086 19 1PY -0.02940 0.07199 0.02693 0.04441 0.01640 20 1PZ 0.01852 -0.12814 -0.04474 -0.11516 0.00242 21 9 H 1S 0.00453 -0.00085 -0.01641 0.00243 0.04884 22 10 H 1S 0.01343 -0.01323 -0.00997 -0.00219 0.00059 23 11 C 1S -0.00427 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11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S -0.01954 1.10056 13 1PX -0.00765 0.05281 1.00959 14 1PY -0.01995 -0.02896 -0.02693 0.99305 15 1PZ -0.01001 -0.03459 -0.00527 0.02305 1.05068 16 7 H 1S -0.01510 0.56720 0.42606 -0.37989 -0.56383 17 8 C 1S 0.03982 0.29853 -0.36398 -0.23908 0.25169 18 1PX 0.05913 0.33390 0.19648 -0.30627 0.62773 19 1PY 0.02672 0.25631 -0.34373 -0.06700 0.12822 20 1PZ -0.01996 -0.27028 0.51667 0.18110 0.07735 21 9 H 1S 0.00759 0.00167 0.02991 0.00610 0.00067 22 10 H 1S -0.01274 -0.01343 0.01604 0.00253 -0.00265 23 11 C 1S 0.00346 -0.00181 0.02102 -0.00427 0.02369 24 1PX 0.00329 -0.00222 -0.00769 -0.00048 -0.01320 25 1PY -0.00007 0.00067 -0.02388 0.00596 -0.02098 26 1PZ 0.00160 0.00572 0.00272 -0.00784 0.00325 27 12 H 1S 0.00248 0.00801 0.03163 -0.00791 0.03356 28 13 H 1S 0.00308 0.00072 0.02821 -0.00425 0.02078 29 14 C 1S 0.00421 -0.00624 0.03929 -0.00574 0.02947 30 1PX 0.02532 -0.01331 0.21611 -0.02296 0.17262 31 1PY 0.00144 -0.00013 0.02945 -0.00576 0.02475 32 1PZ 0.00860 -0.00548 0.08624 -0.01099 0.06743 33 15 H 1S 0.00669 0.00161 -0.00246 -0.00099 -0.00102 34 16 H 1S 0.00014 0.00203 -0.00864 0.00211 -0.00718 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S -0.01270 1.12397 18 1PX -0.01420 -0.03116 0.98522 19 1PY -0.00702 -0.03051 -0.00303 1.08815 20 1PZ 0.02010 0.03544 -0.02444 0.04792 1.07114 21 9 H 1S 0.07759 0.55216 -0.24750 0.30657 0.70744 22 10 H 1S -0.01991 0.55287 -0.07199 -0.80683 -0.10534 23 11 C 1S 0.00420 0.01371 -0.10897 0.04812 -0.06677 24 1PX 0.02526 0.13453 -0.39977 0.14863 -0.22223 25 1PY -0.00140 -0.01933 0.08546 -0.01712 0.04980 26 1PZ 0.00859 0.04803 -0.17381 0.05780 -0.09441 27 12 H 1S 0.00014 -0.00044 -0.02493 0.00036 -0.01257 28 13 H 1S 0.00670 0.00668 -0.01389 0.00271 -0.01079 29 14 C 1S 0.00346 -0.00428 -0.00868 -0.00409 -0.01257 30 1PX 0.00329 -0.03246 0.00870 -0.00741 -0.01819 31 1PY 0.00006 -0.00093 -0.02250 0.01014 -0.01458 32 1PZ 0.00160 -0.01400 0.00306 -0.00283 -0.00980 33 15 H 1S 0.00308 0.00883 -0.03343 0.01338 -0.01845 34 16 H 1S 0.00246 0.00895 -0.03435 0.01412 -0.02080 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S -0.00634 0.86534 23 11 C 1S 0.00533 -0.00498 1.11902 24 1PX 0.02230 -0.00258 -0.01107 1.02282 25 1PY 0.00137 -0.00105 -0.05838 0.00969 1.02276 26 1PZ 0.01242 -0.00027 -0.00611 -0.03905 0.00809 27 12 H 1S 0.00612 0.00682 0.55474 -0.38350 -0.39924 28 13 H 1S 0.00104 0.00618 0.55445 0.14483 -0.39605 29 14 C 1S -0.00850 0.00904 0.30556 0.07345 0.49438 30 1PX -0.05385 -0.00540 0.07442 0.66177 -0.05066 31 1PY -0.00738 -0.01367 -0.49427 0.05285 -0.64642 32 1PZ -0.01923 -0.00214 0.03004 0.22474 -0.02027 33 15 H 1S 0.00253 -0.00233 -0.00745 -0.01682 -0.01204 34 16 H 1S 0.00586 -0.00197 -0.00970 -0.01898 -0.01502 26 27 28 29 30 26 1PZ 1.11570 27 12 H 1S 0.59495 0.86254 28 13 H 1S -0.69528 -0.01060 0.85614 29 14 C 1S 0.03049 -0.00971 -0.00744 1.11902 30 1PX 0.22477 -0.01903 -0.01684 -0.01119 1.02288 31 1PY 0.01989 0.01500 0.01201 0.05837 -0.00963 32 1PZ 0.19352 -0.01895 0.00266 -0.00605 -0.03897 33 15 H 1S 0.00264 0.07691 -0.02616 0.55447 0.14397 34 16 H 1S -0.01896 -0.02605 0.07692 0.55475 -0.38403 31 32 33 34 31 1PY 1.02275 32 1PZ -0.00822 1.11574 33 15 H 1S 0.39699 -0.69490 0.85613 34 16 H 1S 0.39797 0.59547 -0.01061 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12399 2 1PX 0.00000 0.98517 3 1PY 0.00000 0.00000 1.08811 4 1PZ 0.00000 0.00000 0.00000 1.07118 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00954 9 1PY 0.00000 0.00000 0.00000 0.99312 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00959 14 1PY 0.00000 0.00000 0.00000 0.99305 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05068 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98522 19 1PY 0.00000 0.00000 0.00000 1.08815 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07114 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S 0.00000 0.86534 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02282 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02276 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11570 27 12 H 1S 0.00000 0.86254 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11902 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02288 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02275 32 1PZ 0.00000 1.11574 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12399 2 1PX 0.98517 3 1PY 1.08811 4 1PZ 1.07118 5 2 H 1S 0.85080 6 3 H 1S 0.86534 7 4 C 1S 1.10056 8 1PX 1.00954 9 1PY 0.99312 10 1PZ 1.05070 11 5 H 1S 0.86249 12 6 C 1S 1.10056 13 1PX 1.00959 14 1PY 0.99305 15 1PZ 1.05068 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98522 19 1PY 1.08815 20 1PZ 1.07114 21 9 H 1S 0.85078 22 10 H 1S 0.86534 23 11 C 1S 1.11902 24 1PX 1.02282 25 1PY 1.02276 26 1PZ 1.11570 27 12 H 1S 0.86254 28 13 H 1S 0.85614 29 14 C 1S 1.11902 30 1PX 1.02288 31 1PY 1.02275 32 1PZ 1.11574 33 15 H 1S 0.85613 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268443 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850799 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865337 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153920 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862494 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153876 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862498 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268480 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850781 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865336 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280294 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862544 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856138 0.000000 0.000000 0.000000 14 C 0.000000 4.280385 0.000000 0.000000 15 H 0.000000 0.000000 0.856126 0.000000 16 H 0.000000 0.000000 0.000000 0.862549 Mulliken charges: 1 1 C -0.268443 2 H 0.149201 3 H 0.134663 4 C -0.153920 5 H 0.137506 6 C -0.153876 7 H 0.137502 8 C -0.268480 9 H 0.149219 10 H 0.134664 11 C -0.280294 12 H 0.137456 13 H 0.143862 14 C -0.280385 15 H 0.143874 16 H 0.137451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015421 4 C -0.016414 6 C -0.016373 8 C 0.015402 11 C 0.001025 14 C 0.000939 APT charges: 1 1 C -0.219731 2 H 0.122230 3 H 0.154937 4 C -0.194426 5 H 0.154262 6 C -0.194294 7 H 0.154295 8 C -0.219830 9 H 0.122215 10 H 0.154966 11 C -0.303695 12 H 0.150712 13 H 0.135697 14 C -0.303866 15 H 0.135750 16 H 0.150706 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057435 4 C -0.040164 6 C -0.039999 8 C 0.057350 11 C -0.017287 14 C -0.017410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5314 Y= -0.0005 Z= 0.1478 Tot= 0.5516 N-N= 1.440467643588D+02 E-N=-2.461434268294D+02 KE=-2.102704652199D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057664 -1.075209 2 O -0.952668 -0.971430 3 O -0.926213 -0.941257 4 O -0.805972 -0.818329 5 O -0.751849 -0.777570 6 O -0.656493 -0.680199 7 O -0.619266 -0.613091 8 O -0.588273 -0.586501 9 O -0.530483 -0.499582 10 O -0.512338 -0.489798 11 O -0.501747 -0.505152 12 O -0.462264 -0.453799 13 O -0.461056 -0.480600 14 O -0.440243 -0.447728 15 O -0.429254 -0.457698 16 O -0.327546 -0.360852 17 O -0.325339 -0.354731 18 V 0.017307 -0.260074 19 V 0.030668 -0.254558 20 V 0.098256 -0.218324 21 V 0.184949 -0.168036 22 V 0.193649 -0.188128 23 V 0.209689 -0.151710 24 V 0.210103 -0.237055 25 V 0.216288 -0.211614 26 V 0.218221 -0.178911 27 V 0.224916 -0.243689 28 V 0.229009 -0.244547 29 V 0.234949 -0.245869 30 V 0.238251 -0.189005 31 V 0.239725 -0.207086 32 V 0.244458 -0.201741 33 V 0.244613 -0.228604 34 V 0.249275 -0.209648 Total kinetic energy from orbitals=-2.102704652199D+01 Exact polarizability: 62.759 -0.007 67.159 -6.718 -0.005 33.555 Approx polarizability: 52.477 -0.011 60.154 -7.646 -0.004 24.969 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.4953 -3.8148 -1.3351 -0.1352 -0.0060 2.1573 Low frequencies --- 5.4071 145.1075 200.4995 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5152062 4.9025617 3.6317557 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -948.4953 145.1073 200.4995 Red. masses -- 6.8305 2.0457 4.7233 Frc consts -- 3.6205 0.0254 0.1119 IR Inten -- 15.7475 0.5783 2.1970 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.09 -0.07 -0.05 0.05 0.24 0.15 0.10 2 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 0.03 0.10 0.01 3 1 0.10 0.06 0.07 -0.06 -0.04 0.14 0.26 0.14 0.10 4 6 -0.03 0.11 0.04 -0.01 0.02 0.05 0.12 0.08 0.06 5 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 0.04 0.12 6 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 -0.12 0.08 -0.06 7 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 0.04 -0.12 8 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 -0.24 0.15 -0.10 9 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 -0.03 0.10 -0.01 10 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 -0.26 0.14 -0.10 11 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 0.02 -0.21 0.09 12 1 0.19 -0.05 0.08 -0.02 0.28 0.37 -0.09 -0.09 0.12 13 1 0.19 -0.05 0.08 -0.20 -0.21 0.29 -0.17 -0.30 0.09 14 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 -0.01 -0.21 -0.09 15 1 0.19 0.05 0.08 0.20 -0.21 -0.30 0.17 -0.30 -0.09 16 1 0.19 0.05 0.08 0.02 0.28 -0.37 0.09 -0.09 -0.12 4 5 6 A A A Frequencies -- 272.3498 355.0651 406.8729 Red. masses -- 2.6565 2.7485 2.0298 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6345 1.2532 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.16 0.02 0.22 -0.01 -0.05 -0.01 -0.06 2 1 0.13 -0.22 0.14 0.02 0.47 0.07 -0.29 0.02 -0.13 3 1 0.03 -0.06 0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 4 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 5 1 -0.33 0.04 -0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 6 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 -0.11 -0.03 -0.12 7 1 -0.33 -0.04 -0.21 -0.19 0.11 -0.10 -0.39 0.01 -0.36 8 6 0.03 0.07 0.16 0.02 -0.22 -0.01 0.05 -0.01 0.06 9 1 0.12 0.22 0.14 0.02 -0.47 0.07 0.28 0.02 0.13 10 1 0.03 0.06 0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 11 6 0.10 0.00 -0.07 0.11 0.00 0.00 0.11 0.03 0.02 12 1 0.03 -0.01 -0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 13 1 0.20 0.00 -0.06 0.09 0.01 -0.01 0.18 0.06 0.01 14 6 0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 15 1 0.20 0.00 -0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 16 1 0.03 0.01 -0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 7 8 9 A A A Frequencies -- 467.5428 592.4192 662.0004 Red. masses -- 3.6313 2.3564 1.0869 Frc consts -- 0.4677 0.4873 0.2806 IR Inten -- 3.5610 3.2302 5.9852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 -0.01 -0.01 0.01 2 1 -0.01 0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 0.02 3 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 4 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 5 1 0.25 0.07 0.22 -0.22 -0.05 0.08 -0.03 0.00 -0.01 6 6 -0.08 0.04 -0.07 0.12 -0.13 -0.13 0.00 0.00 0.02 7 1 -0.25 0.07 -0.22 0.22 -0.04 -0.08 -0.03 0.00 -0.01 8 6 0.09 0.02 0.08 0.03 0.09 -0.07 -0.01 0.01 0.01 9 1 0.01 0.13 0.00 0.10 0.48 -0.17 0.02 0.02 0.02 10 1 0.09 0.02 0.17 -0.14 0.08 0.30 -0.02 0.01 0.02 11 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 12 1 -0.29 -0.06 -0.14 0.00 0.00 0.01 0.41 0.08 0.29 13 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 -0.47 -0.08 -0.08 14 6 0.27 -0.07 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.29 -0.05 0.11 0.04 -0.01 0.00 -0.47 0.07 -0.08 16 1 0.30 -0.06 0.14 0.00 0.00 -0.01 0.41 -0.08 0.29 10 11 12 A A A Frequencies -- 712.9375 796.7846 863.1648 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7879 0.0022 9.0546 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 2 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 3 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 -0.01 4 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 5 1 -0.28 -0.03 -0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 6 6 0.05 0.01 0.03 0.07 -0.02 0.03 0.01 0.00 0.00 7 1 -0.28 0.02 -0.25 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 8 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 9 1 0.29 -0.16 0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 10 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 11 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.03 12 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 13 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 0.04 -0.42 0.26 14 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 15 1 0.01 -0.02 -0.02 0.03 0.02 0.03 0.04 0.42 0.26 16 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 -0.22 -0.42 0.16 13 14 15 A A A Frequencies -- 898.0301 924.2182 927.0661 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6032 0.5706 0.5399 IR Inten -- 8.8568 26.8124 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 2 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.04 0.01 -0.02 3 1 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 4 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 5 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 -0.02 -0.03 6 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 7 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 8 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 9 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 10 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 12 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 13 1 -0.23 -0.01 -0.07 -0.10 0.02 -0.03 -0.46 0.02 -0.13 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 15 1 -0.24 0.01 -0.07 -0.09 -0.02 -0.03 0.46 0.02 0.13 16 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.02 -0.25 16 17 18 A A A Frequencies -- 954.6805 973.5495 1035.6066 Red. masses -- 1.3242 1.4214 1.1317 Frc consts -- 0.7111 0.7938 0.7151 IR Inten -- 5.4534 2.0731 0.7609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.03 0.02 0.02 0.02 0.03 -0.03 0.02 2 1 0.31 -0.23 -0.01 0.20 0.00 0.07 -0.39 -0.02 -0.12 3 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 -0.19 -0.08 -0.27 4 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 -0.01 0.02 -0.02 5 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 -0.03 0.07 0.00 6 6 0.04 -0.02 0.03 0.10 -0.02 0.08 0.01 0.02 0.02 7 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 0.03 0.07 0.00 8 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 -0.03 -0.03 -0.02 9 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 0.39 -0.02 0.12 10 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 0.19 -0.07 0.27 11 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 0.05 -0.16 13 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 -0.10 14 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.20 -0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 0.10 16 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 0.05 0.16 19 20 21 A A A Frequencies -- 1047.8305 1092.2964 1092.6789 Red. masses -- 1.4828 1.2144 1.3302 Frc consts -- 0.9592 0.8536 0.9358 IR Inten -- 10.1548 110.5049 3.0379 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 0.04 -0.06 -0.02 -0.05 -0.05 -0.03 -0.03 2 1 -0.15 0.31 0.10 0.36 0.06 0.12 0.29 0.13 0.14 3 1 0.39 -0.05 -0.28 0.28 0.04 0.16 0.29 0.03 0.08 4 6 0.01 0.06 -0.07 0.00 -0.01 0.03 0.01 0.02 0.00 5 1 0.04 0.20 0.06 0.00 -0.05 0.00 0.00 0.08 0.04 6 6 -0.01 0.06 0.07 0.00 0.02 0.02 -0.01 0.01 -0.01 7 1 -0.04 0.20 -0.06 0.00 0.06 -0.01 0.00 0.07 -0.04 8 6 -0.01 -0.10 -0.04 -0.05 0.01 -0.04 0.07 -0.04 0.04 9 1 0.15 0.31 -0.10 0.30 -0.04 0.10 -0.36 0.14 -0.16 10 1 -0.39 -0.05 0.28 0.22 -0.03 0.14 -0.35 0.03 -0.11 11 6 -0.03 0.00 -0.01 -0.04 0.01 -0.02 0.09 -0.01 0.02 12 1 0.13 -0.02 0.08 0.28 -0.07 0.14 -0.29 0.10 -0.15 13 1 0.20 -0.04 0.05 0.33 -0.08 0.10 -0.38 0.02 -0.08 14 6 0.03 0.00 0.01 -0.05 -0.01 -0.02 -0.08 -0.01 -0.02 15 1 -0.20 -0.04 -0.05 0.40 0.09 0.11 0.31 0.00 0.06 16 1 -0.13 -0.02 -0.08 0.33 0.08 0.17 0.23 0.08 0.12 22 23 24 A A A Frequencies -- 1132.4308 1176.4619 1247.8501 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0597 IR Inten -- 0.3239 3.2342 0.8778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 2 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 3 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 4 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 5 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 6 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 7 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 8 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 9 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 10 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 13 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 16 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 25 26 27 A A A Frequencies -- 1298.0765 1306.1295 1324.1631 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1550 1.0481 1.1491 IR Inten -- 4.1917 0.3225 23.8647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 2 1 -0.19 0.42 0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 3 1 -0.16 0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 4 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 0.18 -0.30 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 6 6 0.04 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 8 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 10 1 -0.16 -0.01 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 0.03 0.00 0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 13 1 0.02 0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 16 1 0.03 0.00 0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 28 29 30 A A A Frequencies -- 1328.2286 1388.7075 1443.9749 Red. masses -- 1.1035 2.1700 3.9010 Frc consts -- 1.1470 2.4656 4.7923 IR Inten -- 9.6833 15.5343 1.3793 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 2 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 3 1 -0.26 -0.01 0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 4 6 0.02 -0.03 -0.03 0.07 0.12 -0.07 -0.05 0.22 0.04 5 1 -0.06 0.17 0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 6 6 -0.02 -0.03 0.03 0.07 -0.12 -0.06 -0.05 -0.22 0.04 7 1 0.06 0.17 -0.05 0.15 0.18 -0.18 0.09 0.03 0.01 8 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 9 1 0.15 0.44 -0.09 0.01 0.32 -0.01 0.25 -0.08 0.10 10 1 0.26 0.00 -0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 11 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 12 1 0.00 0.00 -0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 13 1 0.00 -0.02 0.01 0.08 0.03 -0.02 -0.30 -0.06 0.12 14 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.26 0.03 15 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 16 1 0.00 0.00 0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 31 32 33 A A A Frequencies -- 1605.8614 1609.6101 2704.6987 Red. masses -- 8.9521 7.0468 1.0872 Frc consts -- 13.6016 10.7568 4.6859 IR Inten -- 1.6030 0.1676 0.7457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 2 1 -0.11 -0.14 0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 3 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 -0.01 0.08 0.00 4 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 5 1 -0.01 -0.02 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 6 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 7 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 8 6 -0.12 -0.15 0.13 -0.20 -0.19 0.20 0.00 -0.01 -0.01 9 1 -0.11 0.13 0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 10 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 0.01 0.09 0.00 11 6 -0.01 0.39 0.00 -0.01 0.01 -0.01 -0.02 0.00 0.05 12 1 0.11 0.00 -0.18 0.06 -0.03 0.02 0.24 0.27 -0.33 13 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 14 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 0.02 0.00 -0.05 15 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 -0.26 0.39 16 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 34 35 36 A A A Frequencies -- 2708.7133 2711.7544 2735.8249 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4259 10.0288 86.9631 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 2 1 -0.18 -0.16 0.53 -0.17 -0.16 0.49 -0.01 -0.01 0.03 3 1 0.05 -0.35 0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 4 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 5 1 0.09 0.08 -0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 6 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 8 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 9 1 -0.18 0.16 0.53 0.17 -0.16 -0.49 -0.01 0.01 0.03 10 1 0.05 0.36 0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 12 1 0.03 0.03 -0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 13 1 0.00 -0.02 -0.02 0.02 -0.07 -0.10 -0.06 0.27 0.39 14 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 15 1 0.00 0.02 -0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 16 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 37 38 39 A A A Frequencies -- 2752.0778 2758.4283 2762.5923 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7202 4.7288 IR Inten -- 65.9099 90.7428 28.1039 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 2 1 -0.04 -0.03 0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 3 1 0.02 -0.16 0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 4 6 0.03 0.03 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 5 1 -0.37 -0.32 0.47 -0.16 -0.14 0.20 -0.02 -0.01 0.02 6 6 -0.03 0.03 0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 7 1 0.37 -0.32 -0.47 -0.16 0.14 0.20 0.02 -0.01 -0.02 8 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 9 1 0.04 -0.03 -0.11 0.02 -0.04 -0.07 0.10 -0.13 -0.32 10 1 -0.02 -0.16 -0.01 0.04 0.28 0.03 0.06 0.50 0.05 11 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 12 1 -0.01 -0.01 0.02 -0.19 -0.20 0.28 -0.11 -0.12 0.16 13 1 0.01 -0.02 -0.04 0.07 -0.21 -0.36 0.04 -0.13 -0.21 14 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 15 1 -0.01 -0.02 0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 16 1 0.01 -0.01 -0.02 -0.19 0.20 0.28 0.11 -0.12 -0.16 40 41 42 A A A Frequencies -- 2763.7497 2771.6716 2774.1306 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7721 IR Inten -- 118.0860 24.8098 140.9908 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.01 -0.03 -0.02 0.01 -0.01 -0.01 2 1 -0.07 -0.07 0.20 -0.09 -0.12 0.29 -0.06 -0.07 0.19 3 1 -0.01 0.10 -0.01 -0.06 0.51 -0.05 -0.03 0.26 -0.03 4 6 0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.33 -0.29 0.42 0.04 0.03 -0.04 -0.04 -0.03 0.05 6 6 0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.34 0.29 0.42 0.04 -0.03 -0.04 0.04 -0.03 -0.05 8 6 0.01 0.00 -0.02 0.01 0.03 -0.02 -0.01 -0.01 0.01 9 1 -0.07 0.07 0.20 -0.09 0.12 0.29 0.06 -0.07 -0.19 10 1 -0.01 -0.10 -0.01 -0.06 -0.51 -0.05 0.03 0.26 0.03 11 6 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 12 1 0.07 0.07 -0.11 -0.12 -0.13 0.18 0.21 0.22 -0.31 13 1 -0.03 0.10 0.17 0.04 -0.12 -0.20 -0.07 0.22 0.37 14 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.01 -0.04 0.00 15 1 -0.03 -0.10 0.16 0.04 0.12 -0.20 0.07 0.22 -0.37 16 1 0.07 -0.07 -0.11 -0.12 0.13 0.18 -0.21 0.22 0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24631 466.81399 734.96364 X 0.99964 -0.00035 -0.02686 Y 0.00035 1.00000 -0.00002 Z 0.02686 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39916 3.86608 2.45555 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.8 (Joules/Mol) 81.09365 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.78 288.47 391.85 510.86 585.40 (Kelvin) 672.69 852.36 952.47 1025.76 1146.39 1241.90 1292.06 1329.74 1333.84 1373.57 1400.72 1490.01 1507.59 1571.57 1572.12 1629.31 1692.66 1795.38 1867.64 1879.23 1905.17 1911.02 1998.04 2077.56 2310.47 2315.87 3891.45 3897.23 3901.60 3936.24 3959.62 3968.76 3974.75 3976.41 3987.81 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.933 Vibration 1 0.616 1.908 2.735 Vibration 2 0.638 1.839 2.129 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.744 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129013D-45 -45.889368 -105.664175 Total V=0 0.356962D+14 13.552623 31.206067 Vib (Bot) 0.328671D-58 -58.483239 -134.662634 Vib (Bot) 1 0.139932D+01 0.145916 0.335983 Vib (Bot) 2 0.994303D+00 -0.002481 -0.005713 Vib (Bot) 3 0.708755D+00 -0.149504 -0.344246 Vib (Bot) 4 0.517905D+00 -0.285750 -0.657963 Vib (Bot) 5 0.435849D+00 -0.360664 -0.830459 Vib (Bot) 6 0.361513D+00 -0.441876 -1.017456 Vib (Bot) 7 0.254014D+00 -0.595142 -1.370366 Vib (V=0) 0.909393D+01 0.958752 2.207607 Vib (V=0) 1 0.198596D+01 0.297971 0.686103 Vib (V=0) 2 0.161294D+01 0.207619 0.478059 Vib (V=0) 3 0.136737D+01 0.135887 0.312890 Vib (V=0) 4 0.121988D+01 0.086317 0.198752 Vib (V=0) 5 0.116330D+01 0.065691 0.151259 Vib (V=0) 6 0.111700D+01 0.048054 0.110649 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134299D+06 5.128074 11.807826 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045692 -0.000026997 -0.000029188 2 1 0.000003411 0.000000401 0.000001729 3 1 -0.000000943 -0.000001872 0.000000399 4 6 -0.000032863 0.000084165 0.000033762 5 1 0.000005490 0.000002095 0.000005273 6 6 -0.000031499 -0.000065560 0.000019977 7 1 -0.000003168 -0.000001377 -0.000002434 8 6 0.000042920 0.000016699 -0.000004564 9 1 0.000027664 -0.000002640 0.000023176 10 1 -0.000007751 0.000004920 -0.000011429 11 6 -0.000022103 0.000048266 -0.000015704 12 1 -0.000015215 0.000000984 -0.000007896 13 1 -0.000006540 -0.000004878 0.000001127 14 6 0.000015431 -0.000058167 -0.000006391 15 1 -0.000014744 0.000000389 -0.000001776 16 1 -0.000005779 0.000003571 -0.000006060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084165 RMS 0.000024925 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061460 RMS 0.000013059 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 --- -0.10191 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04302 0.04756 0.04798 0.05105 0.06052 Eigenvalues --- 0.06091 0.06242 0.07165 0.08994 0.10734 Eigenvalues --- 0.11016 0.12589 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26064 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40493 0.56153 Eigenvalues --- 0.56695 0.64385 Eigenvalue 1 is -1.02D-01 should be greater than 0.000000 Eigenvector: R11 R4 R14 R6 D39 1 0.59263 0.59260 -0.16020 0.15730 -0.15630 D43 D20 D2 R3 R8 1 0.15615 0.13981 -0.13978 -0.13638 -0.13637 Angle between quadratic step and forces= 67.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049219 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05139 0.00000 0.00000 0.00001 0.00001 2.05140 R2 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R3 2.60745 -0.00006 0.00000 -0.00020 -0.00020 2.60725 R4 3.99651 0.00002 0.00000 0.00034 0.00034 3.99684 R5 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R6 2.66652 0.00005 0.00000 0.00024 0.00024 2.66676 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.60742 -0.00004 0.00000 -0.00017 -0.00017 2.60725 R9 2.05138 0.00001 0.00000 0.00002 0.00002 2.05140 R10 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R11 3.99614 0.00004 0.00000 0.00070 0.00070 3.99684 R12 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 R13 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R14 2.61119 -0.00004 0.00000 -0.00020 -0.00020 2.61099 R15 2.04719 0.00000 0.00000 0.00001 0.00001 2.04719 R16 2.04617 0.00000 0.00000 0.00002 0.00002 2.04618 A1 1.97867 0.00000 0.00000 -0.00005 -0.00005 1.97861 A2 2.12520 0.00000 0.00000 0.00003 0.00003 2.12523 A3 1.52525 0.00000 0.00000 0.00004 0.00004 1.52528 A4 2.11112 0.00000 0.00000 0.00003 0.00003 2.11115 A5 1.78129 0.00000 0.00000 0.00003 0.00003 1.78132 A6 1.74406 0.00000 0.00000 -0.00008 -0.00008 1.74398 A7 2.09680 0.00000 0.00000 0.00007 0.00007 2.09687 A8 2.10692 0.00000 0.00000 -0.00004 -0.00004 2.10687 A9 2.06543 0.00000 0.00000 -0.00003 -0.00003 2.06541 A10 2.06548 0.00000 0.00000 -0.00007 -0.00007 2.06541 A11 2.10684 0.00000 0.00000 0.00004 0.00004 2.10687 A12 2.09684 0.00000 0.00000 0.00003 0.00003 2.09687 A13 2.12530 -0.00001 0.00000 -0.00007 -0.00007 2.12523 A14 2.11115 0.00000 0.00000 0.00001 0.00001 2.11115 A15 1.74407 -0.00001 0.00000 -0.00009 -0.00009 1.74398 A16 1.97856 0.00000 0.00000 0.00005 0.00005 1.97861 A17 1.52468 0.00003 0.00000 0.00061 0.00061 1.52528 A18 1.78180 -0.00001 0.00000 -0.00047 -0.00047 1.78132 A19 1.56364 0.00001 0.00000 0.00030 0.00030 1.56394 A20 1.57222 0.00000 0.00000 -0.00020 -0.00020 1.57201 A21 1.91795 -0.00001 0.00000 -0.00006 -0.00006 1.91789 A22 1.99335 0.00000 0.00000 -0.00012 -0.00012 1.99323 A23 2.11016 0.00000 0.00000 0.00001 0.00001 2.11017 A24 2.10568 0.00000 0.00000 0.00009 0.00009 2.10577 A25 1.91786 0.00001 0.00000 0.00003 0.00003 1.91789 A26 1.57167 0.00000 0.00000 0.00034 0.00034 1.57201 A27 1.56406 0.00000 0.00000 -0.00012 -0.00012 1.56394 A28 2.10576 0.00000 0.00000 0.00001 0.00001 2.10577 A29 2.11012 0.00000 0.00000 0.00005 0.00005 2.11017 A30 1.99341 0.00000 0.00000 -0.00018 -0.00018 1.99323 D1 -2.73979 0.00000 0.00000 0.00014 0.00014 -2.73966 D2 0.58395 0.00000 0.00000 0.00016 0.00016 0.58411 D3 -0.01231 0.00000 0.00000 0.00015 0.00015 -0.01216 D4 -2.97175 0.00000 0.00000 0.00017 0.00017 -2.97158 D5 1.91857 0.00000 0.00000 0.00014 0.00014 1.91871 D6 -1.04087 0.00000 0.00000 0.00016 0.00016 -1.04071 D7 -1.21782 0.00000 0.00000 0.00071 0.00071 -1.21711 D8 2.92122 0.00000 0.00000 0.00054 0.00054 2.92176 D9 0.92781 0.00000 0.00000 0.00072 0.00072 0.92853 D10 3.08709 0.00000 0.00000 0.00076 0.00076 3.08785 D11 0.94295 0.00000 0.00000 0.00059 0.00059 0.94354 D12 -1.05046 0.00000 0.00000 0.00077 0.00077 -1.04970 D13 0.90806 0.00001 0.00000 0.00074 0.00074 0.90880 D14 -1.23608 0.00000 0.00000 0.00058 0.00058 -1.23551 D15 3.05369 0.00001 0.00000 0.00075 0.00075 3.05445 D16 2.96332 -0.00001 0.00000 -0.00069 -0.00069 2.96263 D17 0.00064 -0.00001 0.00000 -0.00064 -0.00064 0.00000 D18 0.00067 -0.00001 0.00000 -0.00067 -0.00067 0.00000 D19 -2.96200 -0.00001 0.00000 -0.00063 -0.00063 -2.96263 D20 -0.58380 -0.00002 0.00000 -0.00032 -0.00032 -0.58411 D21 2.97189 -0.00001 0.00000 -0.00031 -0.00031 2.97158 D22 1.04037 0.00001 0.00000 0.00034 0.00034 1.04071 D23 2.73991 -0.00002 0.00000 -0.00026 -0.00026 2.73966 D24 0.01241 -0.00001 0.00000 -0.00025 -0.00025 0.01216 D25 -1.91910 0.00001 0.00000 0.00040 0.00040 -1.91871 D26 -3.05494 0.00000 0.00000 0.00050 0.00050 -3.05445 D27 1.23489 0.00000 0.00000 0.00062 0.00062 1.23551 D28 -0.90943 0.00000 0.00000 0.00062 0.00062 -0.90881 D29 -0.92906 0.00000 0.00000 0.00053 0.00053 -0.92853 D30 -2.92242 0.00000 0.00000 0.00065 0.00065 -2.92176 D31 1.21645 0.00000 0.00000 0.00066 0.00066 1.21711 D32 1.04900 0.00000 0.00000 0.00069 0.00069 1.04969 D33 -0.94435 0.00001 0.00000 0.00082 0.00082 -0.94354 D34 -3.08867 0.00000 0.00000 0.00082 0.00082 -3.08785 D35 0.00085 0.00000 0.00000 -0.00085 -0.00085 0.00000 D36 1.78878 0.00001 0.00000 -0.00039 -0.00039 1.78839 D37 -1.77962 -0.00001 0.00000 -0.00073 -0.00073 -1.78036 D38 1.78086 0.00001 0.00000 -0.00050 -0.00050 1.78036 D39 -2.71440 0.00001 0.00000 -0.00005 -0.00005 -2.71444 D40 0.00039 0.00000 0.00000 -0.00039 -0.00039 0.00000 D41 -1.78779 0.00000 0.00000 -0.00059 -0.00059 -1.78838 D42 0.00014 0.00001 0.00000 -0.00014 -0.00014 0.00000 D43 2.71492 -0.00001 0.00000 -0.00048 -0.00048 2.71444 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001772 0.001800 YES RMS Displacement 0.000492 0.001200 YES Predicted change in Energy=-1.154997D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.1149 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1147 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3693 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7652 -DE/DX = 0.0 ! ! A3 A(2,1,14) 87.3902 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9585 -DE/DX = 0.0 ! ! A5 A(3,1,14) 102.0607 -DE/DX = 0.0 ! ! A6 A(4,1,14) 99.9272 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1381 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7175 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3407 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3435 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7128 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1401 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7707 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9599 -DE/DX = 0.0 ! ! A15 A(6,8,11) 99.9277 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3632 -DE/DX = 0.0 ! ! A17 A(9,8,11) 87.3576 -DE/DX = 0.0 ! ! A18 A(10,8,11) 102.0894 -DE/DX = 0.0 ! ! A19 A(8,11,12) 89.5899 -DE/DX = 0.0 ! ! A20 A(8,11,13) 90.0814 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.8903 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2108 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9034 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6465 -DE/DX = 0.0 ! ! A25 A(1,14,11) 109.8853 -DE/DX = 0.0 ! ! A26 A(1,14,15) 90.0503 -DE/DX = 0.0 ! ! A27 A(1,14,16) 89.6142 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6509 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9011 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2137 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -156.9786 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 33.4579 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.7051 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -170.2686 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 109.9261 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -59.6374 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) -69.7762 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 167.3734 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 53.1595 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) 176.8773 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 54.0269 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -60.1871 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) 52.0281 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -70.8223 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 174.9637 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 169.7858 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0369 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0386 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -169.7103 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -33.4491 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 170.2765 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) 59.6088 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 156.9856 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.7112 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -109.9565 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) -175.0354 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) 70.7538 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -52.1064 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -53.2313 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -167.4421 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 69.6977 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 60.1033 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -54.1075 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -176.9678 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 0.0485 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) 102.4893 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -101.9649 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 102.0358 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.5234 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0224 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -102.4329 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0079 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 155.5537 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RPM6|ZDO|C6H10|JIR15|02-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.378726,1.41061,0.509603|H,0.063494,1.040538,1. 480218|H,0.264307,2.48092,0.400559|C,1.2597,0.706321,-0.285204|H,1.845 314,1.223892,-1.044523|C,1.260858,-0.704741,-0.284846|H,1.847815,-1.22 178,-1.043484|C,0.380498,-1.409968,0.50978|H,0.063889,-1.03987,1.47993 |H,0.267917,-2.480541,0.401369|C,-1.455872,-0.691888,-0.25437|H,-1.982 873,-1.248845,0.510163|H,-1.291463,-1.243532,-1.172117|C,-1.457168,0.6 89891,-0.253741|H,-1.293929,1.242747,-1.170962|H,-1.984922,1.24512,0.5 11516||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=9.709e-010 |RMSF=2.493e-005|ZeroPoint=0.129231|Thermal=0.135649|Dipole=-0.2090677 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 12:10:16 2017.