Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7752. 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 14-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 1\TS opt pm6 new.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.4839 0.6894 -0.24962 H -1.32082 1.24207 -1.16699 H -2.01198 1.24468 0.51538 C -1.48231 -0.69238 -0.24996 H -2.009 -1.24932 0.51479 H -1.31779 -1.24422 -1.16757 C 0.35454 -1.40991 0.51401 H 0.03806 -1.04002 1.48428 H 0.24208 -2.48047 0.40537 C 1.23448 -0.7043 -0.28072 H 1.82134 -1.221 -1.03965 C 1.23288 0.7068 -0.28083 H 1.81841 1.22469 -1.03999 C 0.35149 1.41059 0.51394 H 0.23666 2.48088 0.40508 H 0.0363 1.04026 1.48447 Add virtual bond connecting atoms C7 and C4 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) 1.0833 estimate D2E/DX2 ! ! R2 R(1,3) 1.0828 estimate D2E/DX2 ! ! R3 R(1,4) 1.3818 estimate D2E/DX2 ! ! R4 R(1,14) 2.1147 estimate D2E/DX2 ! ! R5 R(4,5) 1.0828 estimate D2E/DX2 ! ! R6 R(4,6) 1.0833 estimate D2E/DX2 ! ! R7 R(4,7) 2.1148 estimate D2E/DX2 ! ! R8 R(7,8) 1.0855 estimate D2E/DX2 ! ! R9 R(7,9) 1.0819 estimate D2E/DX2 ! ! R10 R(7,10) 1.3798 estimate D2E/DX2 ! ! R11 R(10,11) 1.0897 estimate D2E/DX2 ! ! R12 R(10,12) 1.4111 estimate D2E/DX2 ! ! R13 R(12,13) 1.0897 estimate D2E/DX2 ! ! R14 R(12,14) 1.3798 estimate D2E/DX2 ! ! R15 R(14,15) 1.0819 estimate D2E/DX2 ! ! R16 R(14,16) 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.2091 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.6491 estimate D2E/DX2 ! ! A3 A(2,1,14) 90.0642 estimate D2E/DX2 ! ! A4 A(3,1,4) 120.9011 estimate D2E/DX2 ! ! A5 A(3,1,14) 89.6157 estimate D2E/DX2 ! ! A6 A(4,1,14) 109.8854 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.9056 estimate D2E/DX2 ! ! A8 A(1,4,6) 120.6487 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.8885 estimate D2E/DX2 ! ! A10 A(5,4,6) 114.2114 estimate D2E/DX2 ! ! A11 A(5,4,7) 89.5892 estimate D2E/DX2 ! ! A12 A(6,4,7) 90.0713 estimate D2E/DX2 ! ! A13 A(4,7,8) 87.3669 estimate D2E/DX2 ! ! A14 A(4,7,9) 102.074 estimate D2E/DX2 ! ! A15 A(4,7,10) 99.9238 estimate D2E/DX2 ! ! A16 A(8,7,9) 113.3662 estimate D2E/DX2 ! ! A17 A(8,7,10) 121.7688 estimate D2E/DX2 ! ! A18 A(9,7,10) 120.9629 estimate D2E/DX2 ! ! A19 A(7,10,11) 120.1416 estimate D2E/DX2 ! ! A20 A(7,10,12) 120.7119 estimate D2E/DX2 ! ! A21 A(11,10,12) 118.342 estimate D2E/DX2 ! ! A22 A(10,12,13) 118.3409 estimate D2E/DX2 ! ! A23 A(10,12,14) 120.7137 estimate D2E/DX2 ! ! A24 A(13,12,14) 120.1406 estimate D2E/DX2 ! ! A25 A(1,14,12) 99.932 estimate D2E/DX2 ! ! A26 A(1,14,15) 102.0598 estimate D2E/DX2 ! ! A27 A(1,14,16) 87.3906 estimate D2E/DX2 ! ! A28 A(12,14,15) 120.9596 estimate D2E/DX2 ! ! A29 A(12,14,16) 121.7646 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.3669 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -155.5339 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0114 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 102.4799 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -0.0069 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 155.5384 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -101.9931 estimate D2E/DX2 ! ! D7 D(14,1,4,5) 102.0084 estimate D2E/DX2 ! ! D8 D(14,1,4,6) -102.4463 estimate D2E/DX2 ! ! D9 D(14,1,4,7) 0.0222 estimate D2E/DX2 ! ! D10 D(2,1,14,12) -70.8023 estimate D2E/DX2 ! ! D11 D(2,1,14,15) 54.0495 estimate D2E/DX2 ! ! D12 D(2,1,14,16) 167.3937 estimate D2E/DX2 ! ! D13 D(3,1,14,12) 174.9884 estimate D2E/DX2 ! ! D14 D(3,1,14,15) -60.1597 estimate D2E/DX2 ! ! D15 D(3,1,14,16) 53.1844 estimate D2E/DX2 ! ! D16 D(4,1,14,12) 52.0521 estimate D2E/DX2 ! ! D17 D(4,1,14,15) 176.904 estimate D2E/DX2 ! ! D18 D(4,1,14,16) -69.7518 estimate D2E/DX2 ! ! D19 D(1,4,7,8) 69.7155 estimate D2E/DX2 ! ! D20 D(1,4,7,9) -176.9456 estimate D2E/DX2 ! ! D21 D(1,4,7,10) -52.0882 estimate D2E/DX2 ! ! D22 D(5,4,7,8) -53.2151 estimate D2E/DX2 ! ! D23 D(5,4,7,9) 60.1238 estimate D2E/DX2 ! ! D24 D(5,4,7,10) -175.0188 estimate D2E/DX2 ! ! D25 D(6,4,7,8) -167.4267 estimate D2E/DX2 ! ! D26 D(6,4,7,9) -54.0878 estimate D2E/DX2 ! ! D27 D(6,4,7,10) 70.7697 estimate D2E/DX2 ! ! D28 D(4,7,10,11) -109.941 estimate D2E/DX2 ! ! D29 D(4,7,10,12) 59.6183 estimate D2E/DX2 ! ! D30 D(8,7,10,11) 156.9929 estimate D2E/DX2 ! ! D31 D(8,7,10,12) -33.4479 estimate D2E/DX2 ! ! D32 D(9,7,10,11) 0.7061 estimate D2E/DX2 ! ! D33 D(9,7,10,12) 170.2653 estimate D2E/DX2 ! ! D34 D(7,10,12,13) -169.7306 estimate D2E/DX2 ! ! D35 D(7,10,12,14) 0.0109 estimate D2E/DX2 ! ! D36 D(11,10,12,13) 0.0126 estimate D2E/DX2 ! ! D37 D(11,10,12,14) 169.7541 estimate D2E/DX2 ! ! D38 D(10,12,14,1) -59.632 estimate D2E/DX2 ! ! D39 D(10,12,14,15) -170.2659 estimate D2E/DX2 ! ! D40 D(10,12,14,16) 33.4668 estimate D2E/DX2 ! ! D41 D(13,12,14,1) 109.9255 estimate D2E/DX2 ! ! D42 D(13,12,14,15) -0.7084 estimate D2E/DX2 ! ! D43 D(13,12,14,16) -156.9757 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.483897 0.689397 -0.249623 2 1 0 -1.320818 1.242067 -1.166992 3 1 0 -2.011981 1.244682 0.515380 4 6 0 -1.482314 -0.692379 -0.249961 5 1 0 -2.009004 -1.249317 0.514794 6 1 0 -1.317788 -1.244217 -1.167567 7 6 0 0.354536 -1.409910 0.514006 8 1 0 0.038057 -1.040023 1.484285 9 1 0 0.242083 -2.480468 0.405371 10 6 0 1.234478 -0.704297 -0.280715 11 1 0 1.821343 -1.220996 -1.039654 12 6 0 1.232876 0.706802 -0.280832 13 1 0 1.818405 1.224688 -1.039993 14 6 0 0.351489 1.410595 0.513937 15 1 0 0.236658 2.480883 0.405084 16 1 0 0.036304 1.040256 1.484475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083330 0.000000 3 H 1.082794 1.818815 0.000000 4 C 1.381777 2.146883 2.149069 0.000000 5 H 2.149112 3.083666 2.494001 1.082789 0.000000 6 H 2.146876 2.486286 3.083640 1.083326 1.818830 7 C 2.893105 3.558869 3.556299 2.114832 2.368990 8 H 2.883344 3.752832 3.218899 2.332379 2.274681 9 H 3.668251 4.332696 4.355416 2.569099 2.568092 10 C 3.054982 3.332170 3.869339 2.716992 3.383793 11 H 3.898508 3.994505 4.815815 3.437616 4.133844 12 C 2.717008 2.755565 3.384134 3.054655 3.869006 13 H 3.437502 3.141839 4.134180 3.897954 4.815301 14 C 2.114661 2.377085 2.369287 2.892900 3.556270 15 H 2.568730 2.536103 2.568411 3.667907 4.355390 16 H 2.332640 2.985429 2.275172 2.883833 3.219582 6 7 8 9 10 6 H 0.000000 7 C 2.377353 0.000000 8 H 2.985353 1.085549 0.000000 9 H 2.536858 1.081916 1.811233 0.000000 10 C 2.755373 1.379771 2.158555 2.147171 0.000000 11 H 3.141822 2.145011 3.095663 2.483632 1.089668 12 C 3.331465 2.425638 2.755835 3.407526 1.411100 13 H 3.993429 3.391008 3.830213 4.278089 2.153708 14 C 3.558366 2.820507 2.654307 3.894114 2.425677 15 H 4.331963 3.894102 3.687939 4.961354 3.407541 16 H 3.753093 2.654505 2.080280 3.688131 2.755899 11 12 13 14 15 11 H 0.000000 12 C 2.153720 0.000000 13 H 2.445686 1.089668 0.000000 14 C 3.391075 1.379792 2.145018 0.000000 15 H 4.278131 2.147160 2.483586 1.081920 0.000000 16 H 3.830255 2.158538 3.095616 1.085558 1.811252 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457294 0.689423 -0.253885 2 1 0 -1.294215 1.242093 -1.171254 3 1 0 -1.985378 1.244708 0.511118 4 6 0 -1.455711 -0.692353 -0.254223 5 1 0 -1.982401 -1.249291 0.510532 6 1 0 -1.291185 -1.244191 -1.171829 7 6 0 0.381139 -1.409884 0.509744 8 1 0 0.064660 -1.039997 1.480023 9 1 0 0.268686 -2.480442 0.401109 10 6 0 1.261081 -0.704271 -0.284977 11 1 0 1.847946 -1.220970 -1.043916 12 6 0 1.259479 0.706828 -0.285094 13 1 0 1.845008 1.224714 -1.044255 14 6 0 0.378092 1.410621 0.509675 15 1 0 0.263261 2.480909 0.400822 16 1 0 0.062907 1.040282 1.480213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992174 3.8661032 2.4556042 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.753886703228 1.302820821860 -0.479773242491 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.445712009289 2.347215750174 -2.213349415290 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -3.751820792255 2.352157441431 0.965872918345 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 -2.750895381552 -1.308357395266 -0.480411969924 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 -3.746195284750 -2.360817644507 0.964765538831 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.439986345658 -2.351180098653 -2.214436007816 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 0.720248006029 -2.664294629720 0.963276434639 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 0.122189399948 -1.965309473313 2.796838017129 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 18 - 18 0.507742544269 -4.687356049748 0.757986036193 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 19 - 22 2.383097457472 -1.330879377018 -0.538528607414 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 23 - 23 3.492111541523 -2.307299028909 -1.972715468980 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 24 - 27 2.380070233436 1.335711279503 -0.538749705372 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 28 - 28 3.486559729323 2.314373938915 -1.973356086140 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 0.714490244819 2.665687376968 0.963146043535 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.497491192169 4.688238589821 0.757443684792 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.118876882859 1.965848116825 2.797197065094 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 144.0471459177 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) = 0.112860208783 A.U. after 16 cycles NFock= 15 Conv=0.22D-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 -- -1.05767 -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 -0.46227 -0.46106 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18494 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 -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.27704 0.50618 0.11928 -0.12805 0.40899 2 1PX 0.04601 -0.04466 0.03275 0.05730 -0.03726 3 1PY -0.06281 -0.14404 0.08524 0.08323 0.27838 4 1PZ 0.01255 -0.00512 0.01093 0.06222 -0.00312 5 2 H 1S 0.11893 0.19664 0.08207 -0.05942 0.27194 6 3 H 1S 0.11321 0.21069 0.07929 -0.01905 0.28969 7 4 C 1S 0.27705 0.50614 -0.11946 -0.12809 -0.40898 8 1PX 0.04586 -0.04499 -0.03290 0.05746 0.03658 9 1PY 0.06290 0.14397 0.08512 -0.08310 0.27846 10 1PZ 0.01259 -0.00505 -0.01093 0.06220 0.00323 11 5 H 1S 0.11323 0.21066 -0.07940 -0.01904 -0.28970 12 6 H 1S 0.11893 0.19660 -0.08211 -0.05947 -0.27192 13 7 C 1S 0.34937 -0.08938 -0.47055 0.36869 0.04134 14 1PX 0.04135 -0.11781 -0.05600 -0.05842 0.16479 15 1PY 0.09851 -0.03995 0.01107 -0.08499 0.02323 16 1PZ -0.05784 0.03550 0.05755 0.12102 -0.05071 17 8 H 1S 0.16156 -0.00773 -0.17523 0.23630 -0.03403 18 9 H 1S 0.12145 -0.01632 -0.22679 0.21653 -0.00733 19 10 C 1S 0.42076 -0.30412 -0.28778 -0.26959 0.18325 20 1PX -0.08927 -0.01575 0.08290 -0.14968 0.01618 21 1PY 0.06842 -0.06944 0.20474 -0.20409 -0.12116 22 1PZ 0.05898 -0.01161 -0.06469 0.17738 0.00871 23 11 H 1S 0.13871 -0.12367 -0.13516 -0.18304 0.11915 24 12 C 1S 0.42075 -0.30401 0.28788 -0.26961 -0.18322 25 1PX -0.08911 -0.01594 -0.08333 -0.15011 -0.01587 26 1PY -0.06861 0.06947 0.20456 0.20377 -0.12118 27 1PZ 0.05900 -0.01160 0.06469 0.17736 -0.00870 28 13 H 1S 0.13871 -0.12362 0.13521 -0.18305 -0.11911 29 14 C 1S 0.34936 -0.08921 0.47061 0.36866 -0.04134 30 1PX 0.04156 -0.11788 0.05602 -0.05857 -0.16482 31 1PY -0.09841 0.03970 0.01118 0.08487 0.02292 32 1PZ -0.05783 0.03547 -0.05757 0.12102 0.05070 33 15 H 1S 0.12145 -0.01624 0.22682 0.21650 0.00736 34 16 H 1S 0.16154 -0.00770 0.17525 0.23628 0.03397 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 0.14383 -0.01033 -0.00306 -0.02076 0.02207 2 1PX -0.03197 0.00567 -0.20022 0.10970 0.11633 3 1PY 0.09365 -0.09569 0.04435 0.19106 -0.56124 4 1PZ -0.04964 0.13633 0.42616 -0.22196 -0.03004 5 2 H 1S 0.12472 -0.11916 -0.24207 0.19876 -0.17008 6 3 H 1S 0.07770 0.02125 0.28215 -0.07457 -0.25519 7 4 C 1S -0.14385 -0.01039 -0.00304 -0.02078 0.02205 8 1PX 0.03169 0.00548 -0.20014 0.11015 0.11501 9 1PY 0.09373 0.09568 -0.04502 -0.19068 0.56152 10 1PZ 0.04980 0.13634 0.42614 -0.22202 -0.02985 11 5 H 1S -0.07764 0.02118 0.28216 -0.07454 -0.25524 12 6 H 1S -0.12481 -0.11916 -0.24207 0.19873 -0.17002 13 7 C 1S 0.23980 -0.06014 -0.00928 -0.00422 0.02875 14 1PX -0.14983 -0.01593 -0.08308 -0.24099 -0.00979 15 1PY -0.11931 0.34623 -0.09886 -0.04834 -0.04941 16 1PZ 0.25299 0.15531 0.15873 0.30672 0.14785 17 8 H 1S 0.24391 0.14807 0.10457 0.23685 0.10518 18 9 H 1S 0.18744 -0.26314 0.05774 0.03525 0.03417 19 10 C 1S -0.28057 -0.00135 0.02507 -0.01989 -0.01981 20 1PX -0.07066 -0.13056 0.20766 0.18611 0.14050 21 1PY 0.16658 0.29711 0.03819 0.28631 -0.05509 22 1PZ 0.11736 0.23157 -0.13240 -0.16015 -0.07096 23 11 H 1S -0.25959 -0.24388 0.13839 0.04720 0.10233 24 12 C 1S 0.28061 -0.00138 0.02504 -0.01991 -0.01973 25 1PX 0.07026 -0.12988 0.20770 0.18676 0.14011 26 1PY 0.16667 -0.29738 -0.03777 -0.28592 0.05538 27 1PZ -0.11744 0.23165 -0.13233 -0.16015 -0.07068 28 13 H 1S 0.25961 -0.24391 0.13830 0.04722 0.10211 29 14 C 1S -0.23982 -0.06010 -0.00919 -0.00425 0.02882 30 1PX 0.14999 -0.01514 -0.08321 -0.24102 -0.00975 31 1PY -0.11903 -0.34623 0.09868 0.04794 0.04867 32 1PZ -0.25300 0.15541 0.15884 0.30673 0.14798 33 15 H 1S -0.18743 -0.26313 0.05775 0.03528 0.03364 34 16 H 1S -0.24391 0.14809 0.10466 0.23679 0.10545 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 1 1 C 1S -0.02234 0.01004 0.00113 0.00357 0.00034 2 1PX 0.00044 -0.30366 0.11832 -0.16814 -0.15854 3 1PY -0.00395 0.03391 0.00215 -0.10880 0.00070 4 1PZ -0.04540 -0.18883 -0.27046 -0.04932 0.37570 5 2 H 1S 0.02431 0.09117 0.20013 -0.03127 -0.27936 6 3 H 1S -0.03515 0.02558 -0.20543 -0.00891 0.28236 7 4 C 1S 0.02234 0.01008 -0.00109 0.00361 -0.00036 8 1PX -0.00008 -0.30286 -0.12002 -0.16848 0.15852 9 1PY -0.00309 -0.03454 0.00155 0.10841 0.00125 10 1PZ 0.04558 -0.19031 0.26940 -0.04909 -0.37569 11 5 H 1S 0.03478 0.02443 0.20556 -0.00875 -0.28234 12 6 H 1S -0.02469 0.09224 -0.19962 -0.03140 0.27936 13 7 C 1S 0.05077 -0.00681 -0.05271 0.00576 -0.01049 14 1PX 0.08679 0.31308 -0.11305 0.07455 -0.10616 15 1PY 0.48478 0.04675 0.01146 -0.32982 0.05676 16 1PZ 0.11758 0.22562 0.29520 -0.03740 0.23677 17 8 H 1S 0.18674 0.09072 0.20064 -0.15858 0.18452 18 9 H 1S -0.34731 -0.08479 -0.05402 0.26971 -0.06250 19 10 C 1S 0.06364 0.02293 0.06565 0.04695 0.02031 20 1PX -0.14282 0.28414 0.25200 0.04173 0.14725 21 1PY 0.00389 -0.18420 -0.02563 0.38724 0.00563 22 1PZ 0.20117 0.27694 -0.20581 0.19836 -0.13753 23 11 H 1S -0.12688 0.05359 0.27272 -0.22257 0.16191 24 12 C 1S -0.06369 0.02328 -0.06550 0.04696 -0.02029 25 1PX 0.14282 0.28526 -0.25027 0.04276 -0.14718 26 1PY 0.00423 0.18506 -0.02518 -0.38711 0.00513 27 1PZ -0.20149 0.27559 0.20749 0.19830 0.13769 28 13 H 1S 0.12704 0.05520 -0.27244 -0.22244 -0.16203 29 14 C 1S -0.05073 -0.00720 0.05265 0.00573 0.01051 30 1PX -0.08808 0.31262 0.11468 0.07372 0.10603 31 1PY 0.48462 -0.04576 0.01140 0.33002 0.05717 32 1PZ -0.11757 0.22712 -0.29403 -0.03733 -0.23683 33 15 H 1S 0.34737 -0.08489 0.05356 0.26972 0.06269 34 16 H 1S -0.18663 0.09174 -0.20020 -0.15846 -0.18462 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 -0.02507 0.07528 0.04528 0.07013 -0.05847 2 1PX 0.22117 0.47575 0.21356 0.48730 -0.34844 3 1PY -0.02178 0.10062 0.04230 0.07081 -0.05665 4 1PZ 0.11023 0.18507 0.09063 0.19710 -0.14647 5 2 H 1S -0.07552 0.02402 0.04279 -0.03123 0.00192 6 3 H 1S -0.05207 0.01043 0.04857 -0.04300 -0.00082 7 4 C 1S 0.02610 0.07490 0.04540 -0.07001 0.05842 8 1PX -0.21463 0.47896 0.21458 -0.48713 0.34848 9 1PY -0.02367 -0.09929 -0.04196 0.06968 -0.05589 10 1PZ -0.10767 0.18655 0.09103 -0.19695 0.14645 11 5 H 1S 0.05225 0.00975 0.04852 0.04306 0.00081 12 6 H 1S 0.07581 0.02298 0.04270 0.03128 -0.00193 13 7 C 1S -0.05780 -0.04407 -0.08126 0.01815 -0.04920 14 1PX 0.46835 0.03213 0.47988 0.03068 0.34798 15 1PY -0.15970 -0.03715 -0.14408 0.00634 -0.09773 16 1PZ 0.26437 -0.04433 0.28385 0.02182 0.18003 17 8 H 1S -0.00728 -0.09701 0.01192 0.07275 0.01728 18 9 H 1S 0.04135 0.00846 0.00710 0.00184 -0.02126 19 10 C 1S -0.00042 0.00637 -0.00424 -0.01677 -0.05368 20 1PX 0.20899 0.34026 -0.22869 -0.34376 -0.30366 21 1PY -0.03517 -0.02117 0.04706 0.00891 0.00254 22 1PZ 0.25619 0.29490 -0.20888 -0.29271 -0.29859 23 11 H 1S -0.05373 -0.00632 -0.03352 0.01094 0.00102 24 12 C 1S 0.00051 0.00639 -0.00427 0.01678 0.05367 25 1PX -0.20424 0.34318 -0.22916 0.34339 0.30374 26 1PY -0.03538 0.02249 -0.04762 0.00966 0.00328 27 1PZ -0.25208 0.29832 -0.20927 0.29227 0.29854 28 13 H 1S 0.05367 -0.00700 -0.03353 -0.01103 -0.00103 29 14 C 1S 0.05721 -0.04489 -0.08126 -0.01828 0.04927 30 1PX -0.46753 0.03839 0.47965 -0.02983 -0.34790 31 1PY -0.16028 0.03939 0.14519 0.00651 -0.09860 32 1PZ -0.26473 -0.04068 0.28366 -0.02130 -0.17996 33 15 H 1S -0.04124 0.00899 0.00710 -0.00187 0.02128 34 16 H 1S 0.00593 -0.09709 0.01208 -0.07274 -0.01731 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19365 0.20969 0.21010 0.21629 1 1 C 1S -0.01087 0.00309 -0.20508 -0.02553 0.01619 2 1PX -0.00025 0.01141 -0.06936 0.17198 0.00049 3 1PY 0.02359 0.00192 0.62750 -0.01914 0.01633 4 1PZ -0.00048 -0.00453 -0.02466 -0.39941 -0.04776 5 2 H 1S -0.00329 -0.00749 -0.16556 -0.36625 -0.06345 6 3 H 1S -0.00908 0.00534 -0.16672 0.41191 0.02800 7 4 C 1S 0.01089 0.00311 0.20526 -0.02437 0.01631 8 1PX 0.00019 0.01143 0.06684 0.17237 0.00053 9 1PY 0.02357 -0.00181 0.62750 0.02351 -0.01613 10 1PZ 0.00049 -0.00454 0.02738 -0.39919 -0.04776 11 5 H 1S 0.00906 0.00539 0.16418 0.41293 0.02799 12 6 H 1S 0.00327 -0.00748 0.16776 -0.36515 -0.06344 13 7 C 1S 0.03957 -0.14401 -0.02918 -0.01884 0.14542 14 1PX 0.12972 -0.22021 -0.00103 -0.00918 0.10876 15 1PY 0.22606 -0.08946 0.00201 -0.04003 0.40408 16 1PZ -0.02700 0.31182 -0.00553 -0.01828 0.07994 17 8 H 1S -0.07525 -0.20586 0.01952 0.03872 -0.28617 18 9 H 1S 0.24690 0.04555 0.02663 -0.02814 0.29814 19 10 C 1S 0.14342 0.07209 -0.00627 0.02417 -0.24191 20 1PX 0.05650 -0.29665 0.00668 -0.00119 0.07209 21 1PY 0.56929 -0.06264 -0.03697 -0.01739 0.15078 22 1PZ -0.04738 0.29514 0.00631 0.00463 -0.06965 23 11 H 1S 0.11079 0.31075 -0.01450 -0.02086 0.16610 24 12 C 1S -0.14341 0.07221 0.00618 0.02410 -0.24207 25 1PX -0.05782 -0.29673 -0.00657 -0.00118 0.07255 26 1PY 0.56918 0.06192 -0.03704 0.01713 -0.15064 27 1PZ 0.04732 0.29522 -0.00635 0.00455 -0.06976 28 13 H 1S -0.11075 0.31072 0.01453 -0.02075 0.16609 29 14 C 1S -0.03957 -0.14403 0.02926 -0.01857 0.14553 30 1PX -0.13028 -0.22035 0.00108 -0.00922 0.10984 31 1PY 0.22578 0.08902 0.00185 0.04003 -0.40386 32 1PZ 0.02704 0.31192 0.00556 -0.01835 0.07987 33 15 H 1S -0.24691 0.04560 -0.02653 -0.02838 0.29809 34 16 H 1S 0.07519 -0.20590 -0.01964 0.03864 -0.28610 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 0.00713 -0.08907 0.09925 -0.47073 0.02678 2 1PX -0.01922 0.03849 -0.02256 0.13190 0.00500 3 1PY -0.00768 0.02388 0.06791 0.03124 -0.04024 4 1PZ -0.00267 -0.01453 -0.01962 -0.06233 -0.02909 5 2 H 1S -0.00432 0.03599 -0.10361 0.25299 -0.01881 6 3 H 1S -0.00319 0.07173 -0.07820 0.40769 0.02319 7 4 C 1S -0.00714 0.08911 0.09921 0.47081 -0.02676 8 1PX 0.01918 -0.03853 -0.02240 -0.13191 -0.00493 9 1PY -0.00762 0.02375 -0.06796 0.03084 -0.04028 10 1PZ 0.00282 0.01454 -0.01953 0.06230 0.02910 11 5 H 1S 0.00306 -0.07174 -0.07826 -0.40772 -0.02325 12 6 H 1S 0.00447 -0.03604 -0.10350 -0.25311 0.01882 13 7 C 1S -0.21347 0.16675 0.39960 0.00830 -0.18666 14 1PX -0.23211 -0.01960 -0.04582 0.01075 0.05048 15 1PY -0.03906 0.11581 -0.14274 -0.01541 0.36986 16 1PZ 0.34130 0.15113 0.14478 0.01118 0.00771 17 8 H 1S -0.20130 -0.31408 -0.32112 0.00310 0.02472 18 9 H 1S 0.14847 0.00146 -0.38445 -0.00018 0.43433 19 10 C 1S 0.35238 -0.34021 -0.00629 0.07387 -0.15142 20 1PX -0.24864 -0.13164 0.05825 0.04258 0.07897 21 1PY -0.03149 -0.05543 0.03313 -0.00472 -0.28438 22 1PZ 0.17393 0.15573 -0.08046 -0.07042 -0.10160 23 11 H 1S -0.04832 0.39982 -0.05175 -0.11435 -0.11025 24 12 C 1S -0.35226 0.34012 -0.00613 -0.07382 0.15140 25 1PX 0.24861 0.13171 0.05833 -0.04258 -0.07832 26 1PY -0.03088 -0.05523 -0.03314 -0.00477 -0.28454 27 1PZ -0.17386 -0.15568 -0.08054 0.07044 0.10167 28 13 H 1S 0.04831 -0.39970 -0.05187 0.11432 0.11028 29 14 C 1S 0.21338 -0.16684 0.39965 -0.00831 0.18654 30 1PX 0.23200 0.01933 -0.04605 -0.01076 -0.05126 31 1PY -0.03842 0.11583 0.14279 -0.01538 0.36968 32 1PZ -0.34134 -0.15134 0.14477 -0.01115 -0.00782 33 15 H 1S -0.14860 -0.00143 -0.38457 0.00013 -0.43418 34 16 H 1S 0.20137 0.31427 -0.32110 -0.00309 -0.02463 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24461 0.24928 1 1 C 1S -0.04517 -0.10792 -0.35916 -0.06468 2 1PX 0.00385 -0.16396 0.05274 -0.01037 3 1PY -0.03328 0.00471 -0.27285 -0.01613 4 1PZ 0.00740 0.45119 0.04697 -0.00112 5 2 H 1S 0.04568 0.42665 0.37383 0.05661 6 3 H 1S 0.04097 -0.27075 0.33172 0.05584 7 4 C 1S -0.04519 0.10721 -0.35921 0.06491 8 1PX 0.00372 0.16409 0.05169 0.01038 9 1PY 0.03330 0.00586 0.27300 -0.01629 10 1PZ 0.00753 -0.45114 0.04801 0.00108 11 5 H 1S 0.04090 0.27145 0.33106 -0.05608 12 6 H 1S 0.04579 -0.42596 0.37462 -0.05685 13 7 C 1S 0.09240 0.00137 0.10162 -0.31173 14 1PX 0.12685 0.00457 -0.04627 0.02372 15 1PY -0.14314 0.02433 0.01127 -0.08966 16 1PZ -0.22865 0.01045 0.05693 -0.17362 17 8 H 1S 0.17202 -0.01611 -0.12834 0.38449 18 9 H 1S -0.19919 0.02419 -0.06157 0.10422 19 10 C 1S -0.29813 -0.01265 0.01760 -0.06276 20 1PX -0.06835 0.01038 0.03849 -0.19807 21 1PY 0.24340 -0.02365 -0.01496 0.05189 22 1PZ 0.12814 -0.01402 -0.02858 0.26124 23 11 H 1S 0.39631 -0.01094 -0.05130 0.28375 24 12 C 1S -0.29825 0.01261 0.01770 0.06276 25 1PX -0.06781 -0.01024 0.03861 0.19787 26 1PY -0.24349 -0.02371 0.01509 0.05228 27 1PZ 0.12828 0.01397 -0.02880 -0.26125 28 13 H 1S 0.39646 0.01092 -0.05157 -0.28372 29 14 C 1S 0.09243 -0.00104 0.10183 0.31160 30 1PX 0.12645 -0.00471 -0.04624 -0.02338 31 1PY 0.14334 0.02436 -0.01139 -0.08963 32 1PZ -0.22868 -0.01038 0.05708 0.17358 33 15 H 1S -0.19918 -0.02446 -0.06166 -0.10416 34 16 H 1S 0.17193 0.01583 -0.12858 -0.38432 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX -0.01119 1.02288 3 1PY 0.05837 -0.00965 1.02274 4 1PZ -0.00606 -0.03898 -0.00822 1.11573 5 2 H 1S 0.55445 0.14388 0.39685 -0.69502 0.85613 6 3 H 1S 0.55474 -0.38424 0.39801 0.59530 -0.01060 7 4 C 1S 0.30556 0.07448 -0.49426 0.03013 -0.00745 8 1PX 0.07339 0.66176 0.05323 0.22478 -0.01683 9 1PY 0.49440 -0.05030 -0.64642 -0.02003 -0.01204 10 1PZ 0.03040 0.22472 0.02013 0.19352 0.00264 11 5 H 1S -0.00971 -0.01901 0.01500 -0.01895 0.07691 12 6 H 1S -0.00744 -0.01683 0.01201 0.00266 -0.02616 13 7 C 1S -0.00427 -0.03245 -0.00095 -0.01399 0.00882 14 1PX -0.00868 0.00871 -0.02249 0.00306 -0.03342 15 1PY -0.00409 -0.00740 0.01014 -0.00282 0.01337 16 1PZ -0.01256 -0.01816 -0.01458 -0.00979 -0.01843 17 8 H 1S -0.00850 -0.05382 -0.00740 -0.01923 0.00253 18 9 H 1S 0.00903 -0.00540 -0.01367 -0.00214 -0.00233 19 10 C 1S -0.00624 -0.01330 -0.00014 -0.00548 0.00161 20 1PX 0.03931 0.21609 0.02953 0.08626 -0.00247 21 1PY -0.00574 -0.02293 -0.00576 -0.01098 -0.00099 22 1PZ 0.02947 0.17250 0.02480 0.06740 -0.00103 23 11 H 1S 0.00346 0.00329 0.00007 0.00160 0.00308 24 12 C 1S -0.00181 -0.00221 -0.00068 0.00571 0.00072 25 1PX 0.02102 -0.00769 0.02387 0.00271 0.02825 26 1PY 0.00432 0.00047 0.00601 0.00784 0.00433 27 1PZ 0.02368 -0.01323 0.02094 0.00324 0.02080 28 13 H 1S 0.00421 0.02530 0.00145 0.00860 0.00670 29 14 C 1S 0.01372 0.13450 0.01956 0.04803 0.00667 30 1PX -0.10893 -0.39949 -0.08617 -0.17370 -0.01392 31 1PY -0.04837 -0.14946 -0.01757 -0.05813 -0.00273 32 1PZ -0.06668 -0.22188 -0.05013 -0.09424 -0.01082 33 15 H 1S -0.00498 -0.00256 0.00106 -0.00024 0.00619 34 16 H 1S 0.00532 0.02225 -0.00132 0.01236 0.00104 6 7 8 9 10 6 3 H 1S 0.86255 7 4 C 1S -0.00971 1.11902 8 1PX -0.01900 -0.01107 1.02283 9 1PY -0.01503 -0.05839 0.00967 1.02277 10 1PZ -0.01897 -0.00610 -0.03904 0.00809 1.11570 11 5 H 1S -0.02605 0.55475 -0.38329 -0.39921 0.59510 12 6 H 1S 0.07692 0.55446 0.14492 -0.39618 -0.69518 13 7 C 1S 0.00896 0.01369 0.13449 -0.01926 0.04800 14 1PX -0.03438 -0.10895 -0.39989 0.08532 -0.17380 15 1PY 0.01412 0.04809 0.14857 -0.01705 0.05775 16 1PZ -0.02080 -0.06671 -0.22213 0.04968 -0.09434 17 8 H 1S 0.00585 0.00532 0.02229 0.00138 0.01240 18 9 H 1S -0.00197 -0.00498 -0.00257 -0.00106 -0.00026 19 10 C 1S 0.00203 -0.00181 -0.00221 0.00067 0.00572 20 1PX -0.00865 0.02102 -0.00768 -0.02389 0.00272 21 1PY 0.00211 -0.00426 -0.00050 0.00596 -0.00784 22 1PZ -0.00719 0.02368 -0.01319 -0.02098 0.00325 23 11 H 1S 0.00247 0.00420 0.02528 -0.00139 0.00859 24 12 C 1S 0.00802 -0.00624 -0.01329 0.00010 -0.00547 25 1PX 0.03159 0.03930 0.21620 -0.02906 0.08628 26 1PY 0.00799 0.00583 0.02347 -0.00579 0.01119 27 1PZ 0.03352 0.02946 0.17258 -0.02443 0.06741 28 13 H 1S 0.00014 0.00346 0.00329 -0.00006 0.00160 29 14 C 1S -0.00044 -0.00427 -0.03246 0.00088 -0.01398 30 1PX -0.02489 -0.00869 0.00862 0.02249 0.00302 31 1PY -0.00042 0.00407 0.00737 0.01021 0.00282 32 1PZ -0.01253 -0.01254 -0.01820 0.01453 -0.00980 33 15 H 1S 0.00680 0.00903 -0.00547 0.01366 -0.00214 34 16 H 1S 0.00610 -0.00850 -0.05385 0.00728 -0.01925 11 12 13 14 15 11 5 H 1S 0.86254 12 6 H 1S -0.01060 0.85614 13 7 C 1S -0.00043 0.00668 1.12398 14 1PX -0.02493 -0.01390 -0.03115 0.98523 15 1PY 0.00036 0.00270 -0.03053 -0.00306 1.08814 16 1PZ -0.01255 -0.01080 0.03544 -0.02443 0.04790 17 8 H 1S 0.00612 0.00104 0.55216 -0.24743 0.30640 18 9 H 1S 0.00682 0.00619 0.55288 -0.07186 -0.80682 19 10 C 1S 0.00801 0.00072 0.29854 0.33377 0.25645 20 1PX 0.03162 0.02822 -0.36384 0.19698 -0.34376 21 1PY -0.00791 -0.00425 -0.23924 -0.30628 -0.06722 22 1PZ 0.03353 0.02077 0.25176 0.62760 0.12841 23 11 H 1S 0.00015 0.00670 -0.01270 -0.01420 -0.00703 24 12 C 1S 0.00204 0.00161 -0.00277 -0.00239 -0.01312 25 1PX -0.00863 -0.00247 -0.00710 0.00220 -0.01878 26 1PY -0.00213 0.00098 0.00747 0.02563 0.01553 27 1PZ -0.00718 -0.00104 -0.01580 -0.02079 -0.00117 28 13 H 1S 0.00247 0.00308 0.03982 0.05909 0.02674 29 14 C 1S 0.00897 0.00881 -0.03375 0.04141 -0.02941 30 1PX -0.03438 -0.03337 0.04134 -0.22927 0.07193 31 1PY -0.01421 -0.01344 0.02950 -0.07251 0.02695 32 1PZ -0.02080 -0.01840 0.01849 -0.12796 0.04441 33 15 H 1S -0.00197 -0.00232 0.01343 -0.01323 0.00994 34 16 H 1S 0.00584 0.00253 0.00452 -0.00087 0.01640 16 17 18 19 20 16 1PZ 1.07116 17 8 H 1S 0.70754 0.85078 18 9 H 1S -0.10548 -0.00634 0.86533 19 10 C 1S -0.27032 0.00167 -0.01343 1.10056 20 1PX 0.51656 0.02991 0.01603 0.05282 1.00960 21 1PY 0.18130 0.00610 0.00254 -0.02893 -0.02691 22 1PZ 0.07713 0.00067 -0.00266 -0.03460 -0.00528 23 11 H 1S 0.02010 0.07759 -0.01991 0.56721 0.42603 24 12 C 1S -0.00890 -0.01653 0.04892 0.28490 0.01603 25 1PX -0.01477 -0.03882 0.00316 0.01713 0.36971 26 1PY -0.00071 0.01704 -0.06704 -0.48755 -0.01240 27 1PZ -0.01489 -0.03438 0.00972 0.03093 0.24234 28 13 H 1S -0.01999 0.00759 -0.01274 -0.01954 -0.00764 29 14 C 1S 0.01851 0.00452 0.01343 -0.00276 -0.00708 30 1PX -0.12801 -0.00084 -0.01321 -0.00243 0.00222 31 1PY -0.04475 -0.01641 -0.00997 0.01311 0.01873 32 1PZ -0.11515 0.00243 -0.00218 -0.00891 -0.01477 33 15 H 1S -0.00218 0.00060 0.00219 0.04892 0.00300 34 16 H 1S 0.00242 0.04885 0.00060 -0.01653 -0.03878 21 22 23 24 25 21 1PY 0.99302 22 1PZ 0.02304 1.05066 23 11 H 1S -0.37964 -0.56402 0.86250 24 12 C 1S 0.48759 0.03085 -0.01954 1.10057 25 1PX 0.01476 0.24244 -0.00768 0.05275 1.00952 26 1PY -0.64804 -0.01616 0.01994 0.02905 0.02695 27 1PZ 0.01688 0.31146 -0.01000 -0.03461 -0.00519 28 13 H 1S -0.01995 -0.01001 -0.01510 0.56720 0.42506 29 14 C 1S -0.00749 -0.01581 0.03982 0.29853 -0.36437 30 1PX -0.02567 -0.02077 0.05912 0.33430 0.19573 31 1PY 0.01552 0.00111 -0.02662 -0.25575 0.34445 32 1PZ 0.00067 -0.01488 -0.02003 -0.27034 0.51683 33 15 H 1S 0.06705 0.00970 -0.01274 -0.01343 0.01605 34 16 H 1S -0.01713 -0.03439 0.00759 0.00167 0.02994 26 27 28 29 30 26 1PY 0.99314 27 1PZ -0.02304 1.05071 28 13 H 1S 0.38050 -0.56417 0.86249 29 14 C 1S 0.23845 0.25174 -0.01270 1.12398 30 1PX 0.30696 0.62778 -0.01420 -0.03121 0.98515 31 1PY -0.06582 -0.12703 0.00700 0.03046 0.00281 32 1PZ -0.18018 0.07689 0.02011 0.03544 -0.02433 33 15 H 1S -0.00250 -0.00266 -0.01991 0.55287 -0.07366 34 16 H 1S -0.00604 0.00068 0.07758 0.55216 -0.24646 31 32 33 34 31 1PY 1.08813 32 1PZ -0.04796 1.07116 33 15 H 1S 0.80665 -0.10564 0.86534 34 16 H 1S -0.30677 0.70771 -0.00635 0.85080 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.00000 1.02288 3 1PY 0.00000 0.00000 1.02274 4 1PZ 0.00000 0.00000 0.00000 1.11573 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85613 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86255 7 4 C 1S 0.00000 1.11902 8 1PX 0.00000 0.00000 1.02283 9 1PY 0.00000 0.00000 0.00000 1.02277 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11570 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86254 12 6 H 1S 0.00000 0.85614 13 7 C 1S 0.00000 0.00000 1.12398 14 1PX 0.00000 0.00000 0.00000 0.98523 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08814 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07116 17 8 H 1S 0.00000 0.85078 18 9 H 1S 0.00000 0.00000 0.86533 19 10 C 1S 0.00000 0.00000 0.00000 1.10056 20 1PX 0.00000 0.00000 0.00000 0.00000 1.00960 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.99302 22 1PZ 0.00000 1.05066 23 11 H 1S 0.00000 0.00000 0.86250 24 12 C 1S 0.00000 0.00000 0.00000 1.10057 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00952 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.99314 27 1PZ 0.00000 1.05071 28 13 H 1S 0.00000 0.00000 0.86249 29 14 C 1S 0.00000 0.00000 0.00000 1.12398 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98515 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 1.08813 32 1PZ 0.00000 1.07116 33 15 H 1S 0.00000 0.00000 0.86534 34 16 H 1S 0.00000 0.00000 0.00000 0.85080 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02288 3 1PY 1.02274 4 1PZ 1.11573 5 2 H 1S 0.85613 6 3 H 1S 0.86255 7 4 C 1S 1.11902 8 1PX 1.02283 9 1PY 1.02277 10 1PZ 1.11570 11 5 H 1S 0.86254 12 6 H 1S 0.85614 13 7 C 1S 1.12398 14 1PX 0.98523 15 1PY 1.08814 16 1PZ 1.07116 17 8 H 1S 0.85078 18 9 H 1S 0.86533 19 10 C 1S 1.10056 20 1PX 1.00960 21 1PY 0.99302 22 1PZ 1.05066 23 11 H 1S 0.86250 24 12 C 1S 1.10057 25 1PX 1.00952 26 1PY 0.99314 27 1PZ 1.05071 28 13 H 1S 0.86249 29 14 C 1S 1.12398 30 1PX 0.98515 31 1PY 1.08813 32 1PZ 1.07116 33 15 H 1S 0.86534 34 16 H 1S 0.85080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280359 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856133 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862548 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280322 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862545 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856136 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268503 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850783 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865332 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153852 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862498 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153941 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862493 0.000000 0.000000 0.000000 14 C 0.000000 4.268419 0.000000 0.000000 15 H 0.000000 0.000000 0.865340 0.000000 16 H 0.000000 0.000000 0.000000 0.850797 Mulliken charges: 1 1 C -0.280359 2 H 0.143867 3 H 0.137452 4 C -0.280322 5 H 0.137455 6 H 0.143864 7 C -0.268503 8 H 0.149217 9 H 0.134668 10 C -0.153852 11 H 0.137502 12 C -0.153941 13 H 0.137507 14 C -0.268419 15 H 0.134660 16 H 0.149203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000960 4 C 0.000997 7 C 0.015383 10 C -0.016350 12 C -0.016434 14 C 0.015444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0005 Z= 0.1477 Tot= 0.5517 N-N= 1.440471459177D+02 E-N=-2.461441971203D+02 KE=-2.102704918942D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057666 -1.075211 2 O -0.952666 -0.971427 3 O -0.926213 -0.941257 4 O -0.805968 -0.818327 5 O -0.751850 -0.777570 6 O -0.656493 -0.680201 7 O -0.619267 -0.613092 8 O -0.588269 -0.586497 9 O -0.530482 -0.499584 10 O -0.512341 -0.489801 11 O -0.501747 -0.505149 12 O -0.462270 -0.453803 13 O -0.461056 -0.480600 14 O -0.440237 -0.447722 15 O -0.429253 -0.457700 16 O -0.327550 -0.360854 17 O -0.325336 -0.354729 18 V 0.017314 -0.260071 19 V 0.030665 -0.254560 20 V 0.098256 -0.218325 21 V 0.184944 -0.168040 22 V 0.193652 -0.188133 23 V 0.209691 -0.151708 24 V 0.210100 -0.237059 25 V 0.216289 -0.211606 26 V 0.218222 -0.178902 27 V 0.224916 -0.243694 28 V 0.229008 -0.244547 29 V 0.234949 -0.245868 30 V 0.238250 -0.189013 31 V 0.239725 -0.207086 32 V 0.244456 -0.201742 33 V 0.244613 -0.228606 34 V 0.249276 -0.209645 Total kinetic energy from orbitals=-2.102704918942D+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 -0.000003301 -0.000054110 -0.000010555 2 1 -0.000009918 0.000000199 -0.000001450 3 1 -0.000002143 0.000000829 -0.000003418 4 6 -0.000008170 0.000045348 -0.000008793 5 1 -0.000016964 0.000003147 -0.000009037 6 1 -0.000008339 -0.000002685 0.000000719 7 6 0.000031484 0.000014169 -0.000009930 8 1 0.000021032 -0.000004619 0.000015820 9 1 0.000000928 0.000002277 -0.000005566 10 6 -0.000028291 -0.000035253 0.000016660 11 1 0.000002224 -0.000001853 0.000002694 12 6 -0.000028651 0.000041986 0.000018325 13 1 0.000003896 0.000002324 0.000004138 14 6 0.000037475 -0.000012585 -0.000012542 15 1 0.000002281 -0.000000456 -0.000001062 16 1 0.000006457 0.000001280 0.000003998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054110 RMS 0.000017646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041840 RMS 0.000010005 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 0.02167 0.02294 0.02476 Eigenvalues --- 0.03985 0.04517 0.04745 0.05045 0.05305 Eigenvalues --- 0.05371 0.06260 0.06891 0.07032 0.07579 Eigenvalues --- 0.07951 0.08080 0.08448 0.08710 0.08853 Eigenvalues --- 0.09013 0.10098 0.11223 0.15682 0.15818 Eigenvalues --- 0.19779 0.20033 0.20972 0.34851 0.34851 Eigenvalues --- 0.35331 0.35332 0.35595 0.35595 0.35659 Eigenvalues --- 0.35659 0.35763 0.35764 0.40885 0.45189 Eigenvalues --- 0.46879 0.49029 RFO step: Lambda=-6.24374896D-08 EMin= 9.22958248D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014540 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R2 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 R3 2.61118 -0.00004 0.00000 -0.00009 -0.00009 2.61109 R4 3.99613 0.00003 0.00000 0.00035 0.00035 3.99649 R5 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 R6 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R7 3.99645 0.00003 0.00000 0.00046 0.00046 3.99692 R8 2.05139 0.00001 0.00000 0.00002 0.00002 2.05141 R9 2.04452 0.00000 0.00000 -0.00001 -0.00001 2.04452 R10 2.60739 -0.00004 0.00000 -0.00006 -0.00006 2.60733 R11 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R12 2.66659 0.00002 0.00000 0.00006 0.00006 2.66665 R13 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R14 2.60743 -0.00004 0.00000 -0.00009 -0.00009 2.60734 R15 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R16 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A1 1.99333 0.00000 0.00000 -0.00004 -0.00004 1.99329 A2 2.10572 0.00000 0.00000 0.00001 0.00001 2.10573 A3 1.57192 0.00000 0.00000 0.00009 0.00009 1.57201 A4 2.11012 0.00000 0.00000 -0.00002 -0.00002 2.11011 A5 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A6 1.91786 0.00001 0.00000 0.00001 0.00001 1.91787 A7 2.11020 0.00000 0.00000 -0.00002 -0.00002 2.11018 A8 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A9 1.91792 -0.00001 0.00000 -0.00004 -0.00004 1.91788 A10 1.99337 0.00000 0.00000 -0.00005 -0.00005 1.99331 A11 1.56363 0.00001 0.00000 0.00018 0.00018 1.56381 A12 1.57204 0.00000 0.00000 0.00004 0.00004 1.57208 A13 1.52484 0.00002 0.00000 0.00025 0.00025 1.52509 A14 1.78153 0.00000 0.00000 -0.00002 -0.00002 1.78150 A15 1.74400 -0.00001 0.00000 -0.00003 -0.00003 1.74397 A16 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A17 2.12527 -0.00001 0.00000 -0.00003 -0.00003 2.12524 A18 2.11120 0.00000 0.00000 -0.00005 -0.00005 2.11115 A19 2.09687 0.00000 0.00000 -0.00002 -0.00002 2.09685 A20 2.10682 0.00000 0.00000 0.00004 0.00004 2.10686 A21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A22 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A23 2.10685 0.00000 0.00000 0.00001 0.00001 2.10686 A24 2.09685 0.00000 0.00000 -0.00001 -0.00001 2.09684 A25 1.74414 -0.00001 0.00000 -0.00001 -0.00001 1.74413 A26 1.78128 0.00000 0.00000 0.00002 0.00002 1.78130 A27 1.52525 0.00001 0.00000 0.00006 0.00006 1.52531 A28 2.11114 0.00000 0.00000 -0.00002 -0.00002 2.11112 A29 2.12519 0.00000 0.00000 -0.00001 -0.00001 2.12518 A30 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 D1 -2.71458 0.00001 0.00000 0.00020 0.00020 -2.71438 D2 0.00020 0.00000 0.00000 -0.00001 -0.00001 0.00019 D3 1.78861 0.00000 0.00000 0.00001 0.00001 1.78862 D4 -0.00012 0.00000 0.00000 0.00007 0.00007 -0.00005 D5 2.71466 -0.00001 0.00000 -0.00014 -0.00014 2.71452 D6 -1.78012 0.00000 0.00000 -0.00012 -0.00012 -1.78023 D7 1.78038 0.00001 0.00000 0.00008 0.00008 1.78046 D8 -1.78802 0.00000 0.00000 -0.00013 -0.00013 -1.78816 D9 0.00039 0.00000 0.00000 -0.00011 -0.00011 0.00027 D10 -1.23573 0.00000 0.00000 0.00004 0.00004 -1.23569 D11 0.94334 0.00000 0.00000 0.00002 0.00002 0.94336 D12 2.92157 0.00000 0.00000 0.00004 0.00004 2.92161 D13 3.05412 0.00000 0.00000 0.00008 0.00008 3.05420 D14 -1.04998 0.00000 0.00000 0.00006 0.00006 -1.04993 D15 0.92824 0.00000 0.00000 0.00008 0.00008 0.92832 D16 0.90848 0.00000 0.00000 0.00009 0.00009 0.90857 D17 3.08756 0.00000 0.00000 0.00007 0.00007 3.08763 D18 -1.21740 0.00000 0.00000 0.00009 0.00009 -1.21731 D19 1.21676 0.00000 0.00000 0.00011 0.00011 1.21688 D20 -3.08828 0.00000 0.00000 0.00018 0.00018 -3.08811 D21 -0.90911 0.00000 0.00000 0.00010 0.00010 -0.90901 D22 -0.92878 0.00000 0.00000 0.00007 0.00007 -0.92871 D23 1.04936 0.00000 0.00000 0.00013 0.00013 1.04949 D24 -3.05465 0.00000 0.00000 0.00006 0.00006 -3.05459 D25 -2.92215 0.00000 0.00000 0.00012 0.00012 -2.92202 D26 -0.94401 0.00000 0.00000 0.00019 0.00019 -0.94382 D27 1.23516 0.00000 0.00000 0.00011 0.00011 1.23528 D28 -1.91883 0.00001 0.00000 -0.00001 -0.00001 -1.91884 D29 1.04054 0.00001 0.00000 0.00007 0.00007 1.04060 D30 2.74004 -0.00001 0.00000 -0.00028 -0.00028 2.73976 D31 -0.58378 -0.00001 0.00000 -0.00020 -0.00020 -0.58398 D32 0.01232 0.00000 0.00000 -0.00008 -0.00008 0.01224 D33 2.97169 0.00000 0.00000 0.00000 0.00000 2.97169 D34 -2.96236 0.00000 0.00000 -0.00015 -0.00015 -2.96251 D35 0.00019 0.00000 0.00000 -0.00011 -0.00011 0.00009 D36 0.00022 0.00000 0.00000 -0.00008 -0.00008 0.00014 D37 2.96277 0.00000 0.00000 -0.00003 -0.00003 2.96274 D38 -1.04077 0.00000 0.00000 0.00002 0.00002 -1.04075 D39 -2.97170 0.00000 0.00000 0.00001 0.00001 -2.97169 D40 0.58411 0.00000 0.00000 0.00008 0.00008 0.58419 D41 1.91856 0.00000 0.00000 0.00007 0.00007 1.91863 D42 -0.01236 0.00000 0.00000 0.00006 0.00006 -0.01231 D43 -2.73974 0.00000 0.00000 0.00013 0.00013 -2.73961 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000638 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-3.121863D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1147 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R7 R(4,7) 2.1148 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0855 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(7,10) 1.3798 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R12 R(10,12) 1.4111 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3798 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0819 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2091 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6491 -DE/DX = 0.0 ! ! A3 A(2,1,14) 90.0642 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9011 -DE/DX = 0.0 ! ! A5 A(3,1,14) 89.6157 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.8854 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.9056 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.6487 -DE/DX = 0.0 ! ! A9 A(1,4,7) 109.8885 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.2114 -DE/DX = 0.0 ! ! A11 A(5,4,7) 89.5892 -DE/DX = 0.0 ! ! A12 A(6,4,7) 90.0713 -DE/DX = 0.0 ! ! A13 A(4,7,8) 87.3669 -DE/DX = 0.0 ! ! A14 A(4,7,9) 102.074 -DE/DX = 0.0 ! ! A15 A(4,7,10) 99.9238 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.3662 -DE/DX = 0.0 ! ! A17 A(8,7,10) 121.7688 -DE/DX = 0.0 ! ! A18 A(9,7,10) 120.9629 -DE/DX = 0.0 ! ! A19 A(7,10,11) 120.1416 -DE/DX = 0.0 ! ! A20 A(7,10,12) 120.7119 -DE/DX = 0.0 ! ! A21 A(11,10,12) 118.342 -DE/DX = 0.0 ! ! A22 A(10,12,13) 118.3409 -DE/DX = 0.0 ! ! A23 A(10,12,14) 120.7137 -DE/DX = 0.0 ! ! A24 A(13,12,14) 120.1406 -DE/DX = 0.0 ! ! A25 A(1,14,12) 99.932 -DE/DX = 0.0 ! ! A26 A(1,14,15) 102.0598 -DE/DX = 0.0 ! ! A27 A(1,14,16) 87.3906 -DE/DX = 0.0 ! ! A28 A(12,14,15) 120.9596 -DE/DX = 0.0 ! ! A29 A(12,14,16) 121.7646 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.3669 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5339 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0114 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 102.4799 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -0.0069 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 155.5384 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -101.9931 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 102.0084 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -102.4463 -DE/DX = 0.0 ! ! D9 D(14,1,4,7) 0.0222 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) -70.8023 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) 54.0495 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) 167.3937 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) 174.9884 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -60.1597 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 53.1844 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) 52.0521 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 176.904 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -69.7518 -DE/DX = 0.0 ! ! D19 D(1,4,7,8) 69.7155 -DE/DX = 0.0 ! ! D20 D(1,4,7,9) -176.9456 -DE/DX = 0.0 ! ! D21 D(1,4,7,10) -52.0882 -DE/DX = 0.0 ! ! D22 D(5,4,7,8) -53.2151 -DE/DX = 0.0 ! ! D23 D(5,4,7,9) 60.1238 -DE/DX = 0.0 ! ! D24 D(5,4,7,10) -175.0188 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) -167.4267 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) -54.0878 -DE/DX = 0.0 ! ! D27 D(6,4,7,10) 70.7697 -DE/DX = 0.0 ! ! D28 D(4,7,10,11) -109.941 -DE/DX = 0.0 ! ! D29 D(4,7,10,12) 59.6183 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) 156.9929 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) -33.4479 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) 0.7061 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) 170.2653 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) -169.7306 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) 0.0109 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) 0.0126 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) 169.7541 -DE/DX = 0.0 ! ! D38 D(10,12,14,1) -59.632 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) -170.2659 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) 33.4668 -DE/DX = 0.0 ! ! D41 D(13,12,14,1) 109.9255 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -0.7084 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) -156.9757 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.483897 0.689397 -0.249623 2 1 0 -1.320818 1.242067 -1.166992 3 1 0 -2.011981 1.244682 0.515380 4 6 0 -1.482314 -0.692379 -0.249961 5 1 0 -2.009004 -1.249317 0.514794 6 1 0 -1.317788 -1.244217 -1.167567 7 6 0 0.354536 -1.409910 0.514006 8 1 0 0.038057 -1.040023 1.484285 9 1 0 0.242083 -2.480468 0.405371 10 6 0 1.234478 -0.704297 -0.280715 11 1 0 1.821343 -1.220996 -1.039654 12 6 0 1.232876 0.706802 -0.280832 13 1 0 1.818405 1.224688 -1.039993 14 6 0 0.351489 1.410595 0.513937 15 1 0 0.236658 2.480883 0.405084 16 1 0 0.036304 1.040256 1.484475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083330 0.000000 3 H 1.082794 1.818815 0.000000 4 C 1.381777 2.146883 2.149069 0.000000 5 H 2.149112 3.083666 2.494001 1.082789 0.000000 6 H 2.146876 2.486286 3.083640 1.083326 1.818830 7 C 2.893105 3.558869 3.556299 2.114832 2.368990 8 H 2.883344 3.752832 3.218899 2.332379 2.274681 9 H 3.668251 4.332696 4.355416 2.569099 2.568092 10 C 3.054982 3.332170 3.869339 2.716992 3.383793 11 H 3.898508 3.994505 4.815815 3.437616 4.133844 12 C 2.717008 2.755565 3.384134 3.054655 3.869006 13 H 3.437502 3.141839 4.134180 3.897954 4.815301 14 C 2.114661 2.377085 2.369287 2.892900 3.556270 15 H 2.568730 2.536103 2.568411 3.667907 4.355390 16 H 2.332640 2.985429 2.275172 2.883833 3.219582 6 7 8 9 10 6 H 0.000000 7 C 2.377353 0.000000 8 H 2.985353 1.085549 0.000000 9 H 2.536858 1.081916 1.811233 0.000000 10 C 2.755373 1.379771 2.158555 2.147171 0.000000 11 H 3.141822 2.145011 3.095663 2.483632 1.089668 12 C 3.331465 2.425638 2.755835 3.407526 1.411100 13 H 3.993429 3.391008 3.830213 4.278089 2.153708 14 C 3.558366 2.820507 2.654307 3.894114 2.425677 15 H 4.331963 3.894102 3.687939 4.961354 3.407541 16 H 3.753093 2.654505 2.080280 3.688131 2.755899 11 12 13 14 15 11 H 0.000000 12 C 2.153720 0.000000 13 H 2.445686 1.089668 0.000000 14 C 3.391075 1.379792 2.145018 0.000000 15 H 4.278131 2.147160 2.483586 1.081920 0.000000 16 H 3.830255 2.158538 3.095616 1.085558 1.811252 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457294 0.689423 -0.253885 2 1 0 -1.294215 1.242093 -1.171254 3 1 0 -1.985378 1.244708 0.511118 4 6 0 -1.455711 -0.692353 -0.254223 5 1 0 -1.982401 -1.249291 0.510532 6 1 0 -1.291185 -1.244191 -1.171829 7 6 0 0.381139 -1.409884 0.509744 8 1 0 0.064660 -1.039997 1.480023 9 1 0 0.268686 -2.480442 0.401109 10 6 0 1.261081 -0.704271 -0.284977 11 1 0 1.847946 -1.220970 -1.043916 12 6 0 1.259479 0.706828 -0.285094 13 1 0 1.845008 1.224714 -1.044255 14 6 0 0.378092 1.410621 0.509675 15 1 0 0.263261 2.480909 0.400822 16 1 0 0.062907 1.040282 1.480213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992174 3.8661032 2.4556042 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RPM6|ZDO|C6H10|KSG115|14-Dec-2017| 0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine po p=full||Title Card Required||0,1|C,-1.48389667,0.68939661,-0.24962324| H,-1.32081767,1.24206661,-1.16699224|H,-2.01198067,1.24468161,0.515379 76|C,-1.48231367,-0.69237939,-0.24996124|H,-2.00900367,-1.24931739,0.5 1479376|H,-1.31778767,-1.24421739,-1.16756724|C,0.35453633,-1.40991039 ,0.51400576|H,0.03805733,-1.04002339,1.48428476|H,0.24208333,-2.480468 39,0.40537076|C,1.23447833,-0.70429739,-0.28071524|H,1.82134333,-1.220 99639,-1.03965424|C,1.23287633,0.70680161,-0.28083224|H,1.81840533,1.2 2468761,-1.03999324|C,0.35148933,1.41059461,0.51393676|H,0.23665833,2. 48088261,0.40508376|H,0.03630433,1.04025561,1.48447476||Version=EM64W- G09RevD.01|State=1-A|HF=0.1128602|RMSD=2.230e-009|RMSF=1.765e-005|Dipo le=-0.2091471,-0.0001928,0.0581274|PG=C01 [X(C6H10)]||@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 17:24:36 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 1\TS opt pm6 new.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.48389667,0.68939661,-0.24962324 H,0,-1.32081767,1.24206661,-1.16699224 H,0,-2.01198067,1.24468161,0.51537976 C,0,-1.48231367,-0.69237939,-0.24996124 H,0,-2.00900367,-1.24931739,0.51479376 H,0,-1.31778767,-1.24421739,-1.16756724 C,0,0.35453633,-1.40991039,0.51400576 H,0,0.03805733,-1.04002339,1.48428476 H,0,0.24208333,-2.48046839,0.40537076 C,0,1.23447833,-0.70429739,-0.28071524 H,0,1.82134333,-1.22099639,-1.03965424 C,0,1.23287633,0.70680161,-0.28083224 H,0,1.81840533,1.22468761,-1.03999324 C,0,0.35148933,1.41059461,0.51393676 H,0,0.23665833,2.48088261,0.40508376 H,0,0.03630433,1.04025561,1.48447476 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0828 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0828 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0833 calculate D2E/DX2 analytically ! ! R7 R(4,7) 2.1148 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0855 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.4111 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3798 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2091 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6491 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 90.0642 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9011 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 89.6157 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 109.8854 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.9056 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.6487 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 109.8885 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.2114 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 89.5892 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 90.0713 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 87.3669 calculate D2E/DX2 analytically ! ! A14 A(4,7,9) 102.074 calculate D2E/DX2 analytically ! ! A15 A(4,7,10) 99.9238 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.3662 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 121.7688 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 120.9629 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 120.1416 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 120.7119 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 118.342 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 118.3409 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 120.7137 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 120.1406 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 99.932 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 102.0598 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 87.3906 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 120.9596 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 121.7646 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.3669 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.5339 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0114 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) 102.4799 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -0.0069 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 155.5384 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) -101.9931 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) 102.0084 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) -102.4463 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,7) 0.0222 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,12) -70.8023 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) 54.0495 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) 167.3937 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,12) 174.9884 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) -60.1597 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) 53.1844 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,12) 52.0521 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) 176.904 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) -69.7518 calculate D2E/DX2 analytically ! ! D19 D(1,4,7,8) 69.7155 calculate D2E/DX2 analytically ! ! D20 D(1,4,7,9) -176.9456 calculate D2E/DX2 analytically ! ! D21 D(1,4,7,10) -52.0882 calculate D2E/DX2 analytically ! ! D22 D(5,4,7,8) -53.2151 calculate D2E/DX2 analytically ! ! D23 D(5,4,7,9) 60.1238 calculate D2E/DX2 analytically ! ! D24 D(5,4,7,10) -175.0188 calculate D2E/DX2 analytically ! ! D25 D(6,4,7,8) -167.4267 calculate D2E/DX2 analytically ! ! D26 D(6,4,7,9) -54.0878 calculate D2E/DX2 analytically ! ! D27 D(6,4,7,10) 70.7697 calculate D2E/DX2 analytically ! ! D28 D(4,7,10,11) -109.941 calculate D2E/DX2 analytically ! ! D29 D(4,7,10,12) 59.6183 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) 156.9929 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) -33.4479 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) 0.7061 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) 170.2653 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) -169.7306 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) 0.0109 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) 0.0126 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,14) 169.7541 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,1) -59.632 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,15) -170.2659 calculate D2E/DX2 analytically ! ! D40 D(10,12,14,16) 33.4668 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,1) 109.9255 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) -0.7084 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) -156.9757 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.483897 0.689397 -0.249623 2 1 0 -1.320818 1.242067 -1.166992 3 1 0 -2.011981 1.244682 0.515380 4 6 0 -1.482314 -0.692379 -0.249961 5 1 0 -2.009004 -1.249317 0.514794 6 1 0 -1.317788 -1.244217 -1.167567 7 6 0 0.354536 -1.409910 0.514006 8 1 0 0.038057 -1.040023 1.484285 9 1 0 0.242083 -2.480468 0.405371 10 6 0 1.234478 -0.704297 -0.280715 11 1 0 1.821343 -1.220996 -1.039654 12 6 0 1.232876 0.706802 -0.280832 13 1 0 1.818405 1.224688 -1.039993 14 6 0 0.351489 1.410595 0.513937 15 1 0 0.236658 2.480883 0.405084 16 1 0 0.036304 1.040256 1.484475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083330 0.000000 3 H 1.082794 1.818815 0.000000 4 C 1.381777 2.146883 2.149069 0.000000 5 H 2.149112 3.083666 2.494001 1.082789 0.000000 6 H 2.146876 2.486286 3.083640 1.083326 1.818830 7 C 2.893105 3.558869 3.556299 2.114832 2.368990 8 H 2.883344 3.752832 3.218899 2.332379 2.274681 9 H 3.668251 4.332696 4.355416 2.569099 2.568092 10 C 3.054982 3.332170 3.869339 2.716992 3.383793 11 H 3.898508 3.994505 4.815815 3.437616 4.133844 12 C 2.717008 2.755565 3.384134 3.054655 3.869006 13 H 3.437502 3.141839 4.134180 3.897954 4.815301 14 C 2.114661 2.377085 2.369287 2.892900 3.556270 15 H 2.568730 2.536103 2.568411 3.667907 4.355390 16 H 2.332640 2.985429 2.275172 2.883833 3.219582 6 7 8 9 10 6 H 0.000000 7 C 2.377353 0.000000 8 H 2.985353 1.085549 0.000000 9 H 2.536858 1.081916 1.811233 0.000000 10 C 2.755373 1.379771 2.158555 2.147171 0.000000 11 H 3.141822 2.145011 3.095663 2.483632 1.089668 12 C 3.331465 2.425638 2.755835 3.407526 1.411100 13 H 3.993429 3.391008 3.830213 4.278089 2.153708 14 C 3.558366 2.820507 2.654307 3.894114 2.425677 15 H 4.331963 3.894102 3.687939 4.961354 3.407541 16 H 3.753093 2.654505 2.080280 3.688131 2.755899 11 12 13 14 15 11 H 0.000000 12 C 2.153720 0.000000 13 H 2.445686 1.089668 0.000000 14 C 3.391075 1.379792 2.145018 0.000000 15 H 4.278131 2.147160 2.483586 1.081920 0.000000 16 H 3.830255 2.158538 3.095616 1.085558 1.811252 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457294 0.689423 -0.253885 2 1 0 -1.294215 1.242093 -1.171254 3 1 0 -1.985378 1.244708 0.511118 4 6 0 -1.455711 -0.692353 -0.254223 5 1 0 -1.982401 -1.249291 0.510532 6 1 0 -1.291185 -1.244191 -1.171829 7 6 0 0.381139 -1.409884 0.509744 8 1 0 0.064660 -1.039997 1.480023 9 1 0 0.268686 -2.480442 0.401109 10 6 0 1.261081 -0.704271 -0.284977 11 1 0 1.847946 -1.220970 -1.043916 12 6 0 1.259479 0.706828 -0.285094 13 1 0 1.845008 1.224714 -1.044255 14 6 0 0.378092 1.410621 0.509675 15 1 0 0.263261 2.480909 0.400822 16 1 0 0.062907 1.040282 1.480213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992174 3.8661032 2.4556042 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.753886703228 1.302820821860 -0.479773242491 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.445712009289 2.347215750174 -2.213349415290 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -3.751820792255 2.352157441431 0.965872918345 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 -2.750895381552 -1.308357395266 -0.480411969924 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 -3.746195284750 -2.360817644507 0.964765538831 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.439986345658 -2.351180098653 -2.214436007816 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 0.720248006029 -2.664294629720 0.963276434639 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 0.122189399948 -1.965309473313 2.796838017129 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 18 - 18 0.507742544269 -4.687356049748 0.757986036193 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 19 - 22 2.383097457472 -1.330879377018 -0.538528607414 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 23 - 23 3.492111541523 -2.307299028909 -1.972715468980 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 24 - 27 2.380070233436 1.335711279503 -0.538749705372 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 28 - 28 3.486559729323 2.314373938915 -1.973356086140 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 0.714490244819 2.665687376968 0.963146043535 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.497491192169 4.688238589821 0.757443684792 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.118876882859 1.965848116825 2.797197065094 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 144.0471459177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 1\TS opt pm6 new.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) = 0.112860208785 A.U. after 2 cycles NFock= 1 Conv=0.16D-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=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.51D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.21D-08 Max=3.46D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.36D-09 Max=8.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18494 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 -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.27704 0.50618 0.11928 -0.12805 0.40899 2 1PX 0.04601 -0.04466 0.03275 0.05730 -0.03726 3 1PY -0.06281 -0.14404 0.08524 0.08323 0.27838 4 1PZ 0.01255 -0.00512 0.01093 0.06222 -0.00312 5 2 H 1S 0.11893 0.19664 0.08207 -0.05942 0.27194 6 3 H 1S 0.11321 0.21069 0.07929 -0.01905 0.28969 7 4 C 1S 0.27705 0.50614 -0.11946 -0.12809 -0.40898 8 1PX 0.04586 -0.04499 -0.03290 0.05746 0.03658 9 1PY 0.06290 0.14397 0.08512 -0.08310 0.27846 10 1PZ 0.01259 -0.00505 -0.01093 0.06220 0.00323 11 5 H 1S 0.11323 0.21066 -0.07940 -0.01904 -0.28970 12 6 H 1S 0.11893 0.19660 -0.08211 -0.05947 -0.27192 13 7 C 1S 0.34937 -0.08938 -0.47055 0.36869 0.04134 14 1PX 0.04135 -0.11781 -0.05600 -0.05842 0.16479 15 1PY 0.09851 -0.03995 0.01107 -0.08499 0.02323 16 1PZ -0.05784 0.03550 0.05755 0.12102 -0.05071 17 8 H 1S 0.16156 -0.00773 -0.17523 0.23630 -0.03403 18 9 H 1S 0.12145 -0.01632 -0.22679 0.21653 -0.00733 19 10 C 1S 0.42076 -0.30412 -0.28778 -0.26959 0.18325 20 1PX -0.08927 -0.01575 0.08290 -0.14968 0.01618 21 1PY 0.06842 -0.06944 0.20474 -0.20409 -0.12116 22 1PZ 0.05898 -0.01161 -0.06469 0.17738 0.00871 23 11 H 1S 0.13871 -0.12367 -0.13516 -0.18304 0.11915 24 12 C 1S 0.42075 -0.30401 0.28788 -0.26961 -0.18322 25 1PX -0.08911 -0.01594 -0.08333 -0.15011 -0.01587 26 1PY -0.06861 0.06947 0.20456 0.20377 -0.12118 27 1PZ 0.05900 -0.01160 0.06469 0.17736 -0.00870 28 13 H 1S 0.13871 -0.12362 0.13521 -0.18305 -0.11911 29 14 C 1S 0.34936 -0.08921 0.47061 0.36866 -0.04134 30 1PX 0.04156 -0.11788 0.05602 -0.05857 -0.16482 31 1PY -0.09841 0.03970 0.01118 0.08487 0.02292 32 1PZ -0.05783 0.03547 -0.05757 0.12102 0.05070 33 15 H 1S 0.12145 -0.01624 0.22682 0.21650 0.00736 34 16 H 1S 0.16154 -0.00770 0.17525 0.23628 0.03397 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 0.14383 -0.01033 -0.00306 -0.02076 0.02207 2 1PX -0.03197 0.00567 -0.20022 0.10970 0.11633 3 1PY 0.09365 -0.09569 0.04435 0.19106 -0.56124 4 1PZ -0.04964 0.13633 0.42616 -0.22196 -0.03004 5 2 H 1S 0.12472 -0.11916 -0.24207 0.19876 -0.17008 6 3 H 1S 0.07770 0.02125 0.28215 -0.07457 -0.25519 7 4 C 1S -0.14385 -0.01039 -0.00304 -0.02078 0.02205 8 1PX 0.03169 0.00548 -0.20014 0.11015 0.11501 9 1PY 0.09373 0.09568 -0.04502 -0.19068 0.56152 10 1PZ 0.04980 0.13634 0.42614 -0.22202 -0.02985 11 5 H 1S -0.07764 0.02118 0.28216 -0.07454 -0.25524 12 6 H 1S -0.12481 -0.11916 -0.24207 0.19873 -0.17002 13 7 C 1S 0.23980 -0.06014 -0.00928 -0.00422 0.02875 14 1PX -0.14983 -0.01593 -0.08308 -0.24099 -0.00979 15 1PY -0.11931 0.34623 -0.09886 -0.04834 -0.04941 16 1PZ 0.25299 0.15531 0.15873 0.30672 0.14785 17 8 H 1S 0.24391 0.14807 0.10457 0.23685 0.10518 18 9 H 1S 0.18744 -0.26314 0.05774 0.03525 0.03417 19 10 C 1S -0.28057 -0.00135 0.02507 -0.01989 -0.01981 20 1PX -0.07066 -0.13056 0.20766 0.18611 0.14050 21 1PY 0.16658 0.29711 0.03819 0.28631 -0.05509 22 1PZ 0.11736 0.23157 -0.13240 -0.16015 -0.07096 23 11 H 1S -0.25959 -0.24388 0.13839 0.04720 0.10233 24 12 C 1S 0.28061 -0.00138 0.02504 -0.01991 -0.01973 25 1PX 0.07026 -0.12988 0.20770 0.18676 0.14011 26 1PY 0.16667 -0.29738 -0.03777 -0.28592 0.05538 27 1PZ -0.11744 0.23165 -0.13233 -0.16015 -0.07068 28 13 H 1S 0.25961 -0.24391 0.13830 0.04722 0.10211 29 14 C 1S -0.23982 -0.06010 -0.00919 -0.00425 0.02882 30 1PX 0.14999 -0.01514 -0.08321 -0.24102 -0.00975 31 1PY -0.11903 -0.34623 0.09868 0.04794 0.04867 32 1PZ -0.25300 0.15541 0.15884 0.30673 0.14798 33 15 H 1S -0.18743 -0.26313 0.05775 0.03528 0.03364 34 16 H 1S -0.24391 0.14809 0.10466 0.23679 0.10545 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 1 1 C 1S -0.02234 0.01004 0.00113 0.00357 0.00034 2 1PX 0.00044 -0.30366 0.11832 -0.16814 -0.15854 3 1PY -0.00395 0.03391 0.00215 -0.10880 0.00070 4 1PZ -0.04540 -0.18883 -0.27046 -0.04932 0.37570 5 2 H 1S 0.02431 0.09117 0.20013 -0.03127 -0.27936 6 3 H 1S -0.03515 0.02558 -0.20543 -0.00891 0.28236 7 4 C 1S 0.02234 0.01008 -0.00109 0.00361 -0.00036 8 1PX -0.00008 -0.30286 -0.12002 -0.16848 0.15852 9 1PY -0.00309 -0.03454 0.00155 0.10841 0.00125 10 1PZ 0.04558 -0.19031 0.26940 -0.04909 -0.37569 11 5 H 1S 0.03478 0.02443 0.20556 -0.00875 -0.28234 12 6 H 1S -0.02469 0.09224 -0.19962 -0.03140 0.27936 13 7 C 1S 0.05077 -0.00681 -0.05271 0.00576 -0.01049 14 1PX 0.08679 0.31308 -0.11305 0.07455 -0.10616 15 1PY 0.48478 0.04675 0.01146 -0.32982 0.05676 16 1PZ 0.11758 0.22562 0.29520 -0.03740 0.23677 17 8 H 1S 0.18674 0.09072 0.20064 -0.15858 0.18452 18 9 H 1S -0.34731 -0.08479 -0.05402 0.26971 -0.06250 19 10 C 1S 0.06364 0.02293 0.06565 0.04695 0.02031 20 1PX -0.14282 0.28414 0.25200 0.04173 0.14725 21 1PY 0.00389 -0.18420 -0.02563 0.38724 0.00563 22 1PZ 0.20117 0.27694 -0.20581 0.19836 -0.13753 23 11 H 1S -0.12688 0.05359 0.27272 -0.22257 0.16191 24 12 C 1S -0.06369 0.02328 -0.06550 0.04696 -0.02029 25 1PX 0.14282 0.28526 -0.25027 0.04276 -0.14718 26 1PY 0.00423 0.18506 -0.02518 -0.38711 0.00513 27 1PZ -0.20149 0.27559 0.20749 0.19830 0.13769 28 13 H 1S 0.12704 0.05520 -0.27244 -0.22244 -0.16203 29 14 C 1S -0.05073 -0.00720 0.05265 0.00573 0.01051 30 1PX -0.08808 0.31262 0.11468 0.07372 0.10603 31 1PY 0.48462 -0.04576 0.01140 0.33002 0.05717 32 1PZ -0.11757 0.22712 -0.29403 -0.03733 -0.23683 33 15 H 1S 0.34737 -0.08489 0.05356 0.26972 0.06269 34 16 H 1S -0.18663 0.09174 -0.20020 -0.15846 -0.18462 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 -0.02507 0.07528 0.04528 0.07013 -0.05847 2 1PX 0.22117 0.47575 0.21356 0.48730 -0.34844 3 1PY -0.02178 0.10062 0.04230 0.07081 -0.05665 4 1PZ 0.11023 0.18507 0.09063 0.19710 -0.14647 5 2 H 1S -0.07552 0.02402 0.04279 -0.03123 0.00192 6 3 H 1S -0.05207 0.01043 0.04857 -0.04300 -0.00082 7 4 C 1S 0.02610 0.07490 0.04540 -0.07001 0.05842 8 1PX -0.21463 0.47896 0.21458 -0.48713 0.34848 9 1PY -0.02367 -0.09929 -0.04196 0.06968 -0.05589 10 1PZ -0.10767 0.18655 0.09103 -0.19695 0.14645 11 5 H 1S 0.05225 0.00975 0.04852 0.04306 0.00081 12 6 H 1S 0.07581 0.02298 0.04270 0.03128 -0.00193 13 7 C 1S -0.05780 -0.04407 -0.08126 0.01815 -0.04920 14 1PX 0.46835 0.03213 0.47988 0.03068 0.34798 15 1PY -0.15970 -0.03715 -0.14408 0.00634 -0.09773 16 1PZ 0.26437 -0.04433 0.28385 0.02182 0.18003 17 8 H 1S -0.00728 -0.09701 0.01192 0.07275 0.01728 18 9 H 1S 0.04135 0.00846 0.00710 0.00184 -0.02126 19 10 C 1S -0.00042 0.00637 -0.00424 -0.01677 -0.05368 20 1PX 0.20899 0.34026 -0.22869 -0.34376 -0.30366 21 1PY -0.03517 -0.02117 0.04706 0.00891 0.00254 22 1PZ 0.25619 0.29490 -0.20888 -0.29271 -0.29859 23 11 H 1S -0.05373 -0.00632 -0.03352 0.01094 0.00102 24 12 C 1S 0.00051 0.00639 -0.00427 0.01678 0.05367 25 1PX -0.20424 0.34318 -0.22916 0.34339 0.30374 26 1PY -0.03538 0.02249 -0.04762 0.00966 0.00328 27 1PZ -0.25208 0.29832 -0.20927 0.29227 0.29854 28 13 H 1S 0.05367 -0.00700 -0.03353 -0.01103 -0.00103 29 14 C 1S 0.05721 -0.04489 -0.08126 -0.01828 0.04927 30 1PX -0.46753 0.03839 0.47965 -0.02983 -0.34790 31 1PY -0.16028 0.03939 0.14519 0.00651 -0.09860 32 1PZ -0.26473 -0.04068 0.28366 -0.02130 -0.17996 33 15 H 1S -0.04124 0.00899 0.00710 -0.00187 0.02128 34 16 H 1S 0.00593 -0.09709 0.01208 -0.07274 -0.01731 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19365 0.20969 0.21010 0.21629 1 1 C 1S -0.01087 0.00309 -0.20508 -0.02553 0.01619 2 1PX -0.00025 0.01141 -0.06936 0.17198 0.00049 3 1PY 0.02359 0.00192 0.62750 -0.01914 0.01633 4 1PZ -0.00048 -0.00453 -0.02466 -0.39941 -0.04776 5 2 H 1S -0.00329 -0.00749 -0.16556 -0.36625 -0.06345 6 3 H 1S -0.00908 0.00534 -0.16672 0.41191 0.02800 7 4 C 1S 0.01089 0.00311 0.20526 -0.02437 0.01631 8 1PX 0.00019 0.01143 0.06684 0.17237 0.00053 9 1PY 0.02357 -0.00181 0.62750 0.02351 -0.01613 10 1PZ 0.00049 -0.00454 0.02738 -0.39919 -0.04776 11 5 H 1S 0.00906 0.00539 0.16418 0.41293 0.02799 12 6 H 1S 0.00327 -0.00748 0.16776 -0.36515 -0.06344 13 7 C 1S 0.03957 -0.14401 -0.02918 -0.01884 0.14542 14 1PX 0.12972 -0.22021 -0.00103 -0.00918 0.10876 15 1PY 0.22606 -0.08946 0.00201 -0.04003 0.40408 16 1PZ -0.02700 0.31182 -0.00553 -0.01828 0.07994 17 8 H 1S -0.07525 -0.20586 0.01952 0.03872 -0.28617 18 9 H 1S 0.24690 0.04555 0.02663 -0.02814 0.29814 19 10 C 1S 0.14342 0.07209 -0.00627 0.02417 -0.24191 20 1PX 0.05650 -0.29665 0.00668 -0.00119 0.07209 21 1PY 0.56929 -0.06264 -0.03697 -0.01739 0.15078 22 1PZ -0.04738 0.29514 0.00631 0.00463 -0.06965 23 11 H 1S 0.11079 0.31075 -0.01450 -0.02086 0.16610 24 12 C 1S -0.14341 0.07221 0.00618 0.02410 -0.24207 25 1PX -0.05782 -0.29673 -0.00657 -0.00118 0.07255 26 1PY 0.56918 0.06192 -0.03704 0.01713 -0.15064 27 1PZ 0.04732 0.29522 -0.00635 0.00455 -0.06976 28 13 H 1S -0.11075 0.31072 0.01453 -0.02075 0.16609 29 14 C 1S -0.03957 -0.14403 0.02926 -0.01857 0.14553 30 1PX -0.13028 -0.22035 0.00108 -0.00922 0.10984 31 1PY 0.22578 0.08902 0.00185 0.04003 -0.40386 32 1PZ 0.02704 0.31192 0.00556 -0.01835 0.07987 33 15 H 1S -0.24691 0.04560 -0.02653 -0.02838 0.29809 34 16 H 1S 0.07519 -0.20590 -0.01964 0.03864 -0.28610 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 0.00713 -0.08907 0.09925 -0.47073 0.02678 2 1PX -0.01922 0.03849 -0.02256 0.13190 0.00500 3 1PY -0.00768 0.02388 0.06791 0.03124 -0.04024 4 1PZ -0.00267 -0.01453 -0.01962 -0.06233 -0.02909 5 2 H 1S -0.00432 0.03599 -0.10361 0.25299 -0.01881 6 3 H 1S -0.00319 0.07173 -0.07820 0.40769 0.02319 7 4 C 1S -0.00714 0.08911 0.09921 0.47081 -0.02676 8 1PX 0.01918 -0.03853 -0.02240 -0.13191 -0.00493 9 1PY -0.00762 0.02375 -0.06796 0.03084 -0.04028 10 1PZ 0.00282 0.01454 -0.01953 0.06230 0.02910 11 5 H 1S 0.00306 -0.07174 -0.07826 -0.40772 -0.02325 12 6 H 1S 0.00447 -0.03604 -0.10350 -0.25311 0.01882 13 7 C 1S -0.21347 0.16675 0.39960 0.00830 -0.18666 14 1PX -0.23211 -0.01960 -0.04582 0.01075 0.05048 15 1PY -0.03906 0.11581 -0.14274 -0.01541 0.36986 16 1PZ 0.34130 0.15113 0.14478 0.01118 0.00771 17 8 H 1S -0.20130 -0.31408 -0.32112 0.00310 0.02472 18 9 H 1S 0.14847 0.00146 -0.38445 -0.00018 0.43433 19 10 C 1S 0.35238 -0.34021 -0.00629 0.07387 -0.15142 20 1PX -0.24864 -0.13164 0.05825 0.04258 0.07897 21 1PY -0.03149 -0.05543 0.03313 -0.00472 -0.28438 22 1PZ 0.17393 0.15573 -0.08046 -0.07042 -0.10160 23 11 H 1S -0.04832 0.39982 -0.05175 -0.11435 -0.11025 24 12 C 1S -0.35226 0.34012 -0.00613 -0.07382 0.15140 25 1PX 0.24861 0.13171 0.05833 -0.04258 -0.07832 26 1PY -0.03088 -0.05523 -0.03314 -0.00477 -0.28454 27 1PZ -0.17386 -0.15568 -0.08054 0.07044 0.10167 28 13 H 1S 0.04831 -0.39970 -0.05187 0.11432 0.11028 29 14 C 1S 0.21338 -0.16684 0.39965 -0.00831 0.18654 30 1PX 0.23200 0.01933 -0.04605 -0.01076 -0.05126 31 1PY -0.03842 0.11583 0.14279 -0.01538 0.36968 32 1PZ -0.34134 -0.15134 0.14477 -0.01115 -0.00782 33 15 H 1S -0.14860 -0.00143 -0.38457 0.00013 -0.43418 34 16 H 1S 0.20137 0.31427 -0.32110 -0.00309 -0.02463 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24461 0.24928 1 1 C 1S -0.04517 -0.10792 -0.35916 -0.06468 2 1PX 0.00385 -0.16396 0.05274 -0.01037 3 1PY -0.03328 0.00471 -0.27285 -0.01613 4 1PZ 0.00740 0.45119 0.04697 -0.00112 5 2 H 1S 0.04568 0.42665 0.37383 0.05661 6 3 H 1S 0.04097 -0.27075 0.33171 0.05584 7 4 C 1S -0.04519 0.10721 -0.35921 0.06491 8 1PX 0.00372 0.16409 0.05169 0.01038 9 1PY 0.03330 0.00586 0.27300 -0.01629 10 1PZ 0.00753 -0.45114 0.04801 0.00108 11 5 H 1S 0.04090 0.27145 0.33106 -0.05608 12 6 H 1S 0.04579 -0.42596 0.37462 -0.05685 13 7 C 1S 0.09240 0.00137 0.10162 -0.31173 14 1PX 0.12685 0.00457 -0.04627 0.02372 15 1PY -0.14314 0.02433 0.01127 -0.08966 16 1PZ -0.22865 0.01045 0.05693 -0.17362 17 8 H 1S 0.17202 -0.01611 -0.12834 0.38449 18 9 H 1S -0.19919 0.02419 -0.06157 0.10422 19 10 C 1S -0.29813 -0.01265 0.01760 -0.06276 20 1PX -0.06835 0.01038 0.03849 -0.19807 21 1PY 0.24340 -0.02365 -0.01496 0.05189 22 1PZ 0.12814 -0.01402 -0.02858 0.26124 23 11 H 1S 0.39631 -0.01094 -0.05130 0.28375 24 12 C 1S -0.29825 0.01261 0.01770 0.06276 25 1PX -0.06781 -0.01024 0.03861 0.19787 26 1PY -0.24349 -0.02371 0.01509 0.05228 27 1PZ 0.12828 0.01397 -0.02880 -0.26125 28 13 H 1S 0.39646 0.01092 -0.05157 -0.28372 29 14 C 1S 0.09243 -0.00104 0.10183 0.31160 30 1PX 0.12645 -0.00471 -0.04624 -0.02338 31 1PY 0.14334 0.02436 -0.01139 -0.08963 32 1PZ -0.22868 -0.01038 0.05708 0.17358 33 15 H 1S -0.19918 -0.02446 -0.06166 -0.10416 34 16 H 1S 0.17193 0.01583 -0.12858 -0.38432 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX -0.01119 1.02288 3 1PY 0.05837 -0.00965 1.02274 4 1PZ -0.00606 -0.03898 -0.00822 1.11573 5 2 H 1S 0.55445 0.14388 0.39685 -0.69502 0.85613 6 3 H 1S 0.55474 -0.38424 0.39801 0.59530 -0.01060 7 4 C 1S 0.30556 0.07448 -0.49426 0.03013 -0.00745 8 1PX 0.07339 0.66176 0.05323 0.22478 -0.01683 9 1PY 0.49440 -0.05030 -0.64642 -0.02003 -0.01204 10 1PZ 0.03040 0.22472 0.02013 0.19352 0.00264 11 5 H 1S -0.00971 -0.01901 0.01500 -0.01895 0.07691 12 6 H 1S -0.00744 -0.01683 0.01201 0.00266 -0.02616 13 7 C 1S -0.00427 -0.03245 -0.00095 -0.01399 0.00882 14 1PX -0.00868 0.00871 -0.02249 0.00306 -0.03342 15 1PY -0.00409 -0.00740 0.01014 -0.00282 0.01337 16 1PZ -0.01256 -0.01816 -0.01458 -0.00979 -0.01843 17 8 H 1S -0.00850 -0.05382 -0.00740 -0.01923 0.00253 18 9 H 1S 0.00903 -0.00540 -0.01367 -0.00214 -0.00233 19 10 C 1S -0.00624 -0.01330 -0.00014 -0.00548 0.00161 20 1PX 0.03931 0.21609 0.02953 0.08626 -0.00247 21 1PY -0.00574 -0.02293 -0.00576 -0.01098 -0.00099 22 1PZ 0.02947 0.17250 0.02480 0.06740 -0.00103 23 11 H 1S 0.00346 0.00329 0.00007 0.00160 0.00308 24 12 C 1S -0.00181 -0.00221 -0.00068 0.00571 0.00072 25 1PX 0.02102 -0.00769 0.02387 0.00271 0.02825 26 1PY 0.00432 0.00047 0.00601 0.00784 0.00433 27 1PZ 0.02368 -0.01323 0.02094 0.00324 0.02080 28 13 H 1S 0.00421 0.02530 0.00145 0.00860 0.00670 29 14 C 1S 0.01372 0.13450 0.01956 0.04803 0.00667 30 1PX -0.10893 -0.39949 -0.08617 -0.17370 -0.01392 31 1PY -0.04837 -0.14946 -0.01757 -0.05813 -0.00273 32 1PZ -0.06668 -0.22188 -0.05013 -0.09424 -0.01082 33 15 H 1S -0.00498 -0.00256 0.00106 -0.00024 0.00619 34 16 H 1S 0.00532 0.02225 -0.00132 0.01236 0.00104 6 7 8 9 10 6 3 H 1S 0.86255 7 4 C 1S -0.00971 1.11902 8 1PX -0.01900 -0.01107 1.02283 9 1PY -0.01503 -0.05839 0.00967 1.02277 10 1PZ -0.01897 -0.00610 -0.03904 0.00809 1.11570 11 5 H 1S -0.02605 0.55475 -0.38329 -0.39921 0.59510 12 6 H 1S 0.07692 0.55446 0.14492 -0.39618 -0.69518 13 7 C 1S 0.00896 0.01369 0.13449 -0.01926 0.04800 14 1PX -0.03438 -0.10895 -0.39989 0.08532 -0.17380 15 1PY 0.01412 0.04809 0.14857 -0.01705 0.05775 16 1PZ -0.02080 -0.06671 -0.22213 0.04968 -0.09434 17 8 H 1S 0.00585 0.00532 0.02229 0.00138 0.01240 18 9 H 1S -0.00197 -0.00498 -0.00257 -0.00106 -0.00026 19 10 C 1S 0.00203 -0.00181 -0.00221 0.00067 0.00572 20 1PX -0.00865 0.02102 -0.00768 -0.02389 0.00272 21 1PY 0.00211 -0.00426 -0.00050 0.00596 -0.00784 22 1PZ -0.00719 0.02368 -0.01319 -0.02098 0.00325 23 11 H 1S 0.00247 0.00420 0.02528 -0.00139 0.00859 24 12 C 1S 0.00802 -0.00624 -0.01329 0.00010 -0.00547 25 1PX 0.03159 0.03930 0.21620 -0.02906 0.08628 26 1PY 0.00799 0.00583 0.02347 -0.00579 0.01119 27 1PZ 0.03352 0.02946 0.17258 -0.02443 0.06741 28 13 H 1S 0.00014 0.00346 0.00329 -0.00006 0.00160 29 14 C 1S -0.00044 -0.00427 -0.03246 0.00088 -0.01398 30 1PX -0.02489 -0.00869 0.00862 0.02249 0.00302 31 1PY -0.00042 0.00407 0.00737 0.01021 0.00282 32 1PZ -0.01253 -0.01254 -0.01820 0.01453 -0.00980 33 15 H 1S 0.00680 0.00903 -0.00547 0.01366 -0.00214 34 16 H 1S 0.00610 -0.00850 -0.05385 0.00728 -0.01925 11 12 13 14 15 11 5 H 1S 0.86254 12 6 H 1S -0.01060 0.85614 13 7 C 1S -0.00043 0.00668 1.12398 14 1PX -0.02493 -0.01390 -0.03115 0.98523 15 1PY 0.00036 0.00270 -0.03053 -0.00306 1.08814 16 1PZ -0.01255 -0.01080 0.03544 -0.02443 0.04790 17 8 H 1S 0.00612 0.00104 0.55216 -0.24743 0.30640 18 9 H 1S 0.00682 0.00619 0.55288 -0.07186 -0.80682 19 10 C 1S 0.00801 0.00072 0.29854 0.33377 0.25645 20 1PX 0.03162 0.02822 -0.36384 0.19698 -0.34376 21 1PY -0.00791 -0.00425 -0.23924 -0.30628 -0.06722 22 1PZ 0.03353 0.02077 0.25176 0.62760 0.12841 23 11 H 1S 0.00015 0.00670 -0.01270 -0.01420 -0.00703 24 12 C 1S 0.00204 0.00161 -0.00277 -0.00239 -0.01312 25 1PX -0.00863 -0.00247 -0.00710 0.00220 -0.01878 26 1PY -0.00213 0.00098 0.00747 0.02563 0.01553 27 1PZ -0.00718 -0.00104 -0.01580 -0.02079 -0.00117 28 13 H 1S 0.00247 0.00308 0.03982 0.05909 0.02674 29 14 C 1S 0.00897 0.00881 -0.03375 0.04141 -0.02941 30 1PX -0.03438 -0.03337 0.04134 -0.22927 0.07193 31 1PY -0.01421 -0.01344 0.02950 -0.07251 0.02695 32 1PZ -0.02080 -0.01840 0.01849 -0.12796 0.04441 33 15 H 1S -0.00197 -0.00232 0.01343 -0.01323 0.00994 34 16 H 1S 0.00584 0.00253 0.00452 -0.00087 0.01640 16 17 18 19 20 16 1PZ 1.07116 17 8 H 1S 0.70754 0.85078 18 9 H 1S -0.10548 -0.00634 0.86533 19 10 C 1S -0.27032 0.00167 -0.01343 1.10056 20 1PX 0.51656 0.02991 0.01603 0.05282 1.00960 21 1PY 0.18130 0.00610 0.00254 -0.02893 -0.02691 22 1PZ 0.07713 0.00067 -0.00266 -0.03460 -0.00528 23 11 H 1S 0.02010 0.07759 -0.01991 0.56721 0.42603 24 12 C 1S -0.00890 -0.01653 0.04892 0.28490 0.01603 25 1PX -0.01477 -0.03882 0.00316 0.01713 0.36971 26 1PY -0.00071 0.01704 -0.06704 -0.48755 -0.01240 27 1PZ -0.01489 -0.03438 0.00972 0.03093 0.24234 28 13 H 1S -0.01999 0.00759 -0.01274 -0.01954 -0.00764 29 14 C 1S 0.01851 0.00452 0.01343 -0.00276 -0.00708 30 1PX -0.12801 -0.00084 -0.01321 -0.00243 0.00222 31 1PY -0.04475 -0.01641 -0.00997 0.01311 0.01873 32 1PZ -0.11515 0.00243 -0.00218 -0.00891 -0.01477 33 15 H 1S -0.00218 0.00060 0.00219 0.04892 0.00300 34 16 H 1S 0.00242 0.04885 0.00060 -0.01653 -0.03878 21 22 23 24 25 21 1PY 0.99302 22 1PZ 0.02304 1.05066 23 11 H 1S -0.37964 -0.56402 0.86250 24 12 C 1S 0.48759 0.03085 -0.01954 1.10057 25 1PX 0.01476 0.24244 -0.00768 0.05275 1.00952 26 1PY -0.64804 -0.01616 0.01994 0.02905 0.02695 27 1PZ 0.01688 0.31146 -0.01000 -0.03461 -0.00519 28 13 H 1S -0.01995 -0.01001 -0.01510 0.56720 0.42506 29 14 C 1S -0.00749 -0.01581 0.03982 0.29853 -0.36437 30 1PX -0.02567 -0.02077 0.05912 0.33430 0.19573 31 1PY 0.01552 0.00111 -0.02662 -0.25575 0.34445 32 1PZ 0.00067 -0.01488 -0.02003 -0.27034 0.51683 33 15 H 1S 0.06705 0.00970 -0.01274 -0.01343 0.01605 34 16 H 1S -0.01713 -0.03439 0.00759 0.00167 0.02994 26 27 28 29 30 26 1PY 0.99314 27 1PZ -0.02304 1.05071 28 13 H 1S 0.38050 -0.56417 0.86249 29 14 C 1S 0.23845 0.25174 -0.01270 1.12398 30 1PX 0.30696 0.62778 -0.01420 -0.03121 0.98515 31 1PY -0.06582 -0.12703 0.00700 0.03046 0.00281 32 1PZ -0.18018 0.07689 0.02011 0.03544 -0.02433 33 15 H 1S -0.00250 -0.00266 -0.01991 0.55287 -0.07366 34 16 H 1S -0.00604 0.00068 0.07758 0.55216 -0.24646 31 32 33 34 31 1PY 1.08813 32 1PZ -0.04796 1.07116 33 15 H 1S 0.80665 -0.10564 0.86534 34 16 H 1S -0.30677 0.70771 -0.00635 0.85080 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.00000 1.02288 3 1PY 0.00000 0.00000 1.02274 4 1PZ 0.00000 0.00000 0.00000 1.11573 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85613 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86255 7 4 C 1S 0.00000 1.11902 8 1PX 0.00000 0.00000 1.02283 9 1PY 0.00000 0.00000 0.00000 1.02277 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11570 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86254 12 6 H 1S 0.00000 0.85614 13 7 C 1S 0.00000 0.00000 1.12398 14 1PX 0.00000 0.00000 0.00000 0.98523 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08814 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07116 17 8 H 1S 0.00000 0.85078 18 9 H 1S 0.00000 0.00000 0.86533 19 10 C 1S 0.00000 0.00000 0.00000 1.10056 20 1PX 0.00000 0.00000 0.00000 0.00000 1.00960 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.99302 22 1PZ 0.00000 1.05066 23 11 H 1S 0.00000 0.00000 0.86250 24 12 C 1S 0.00000 0.00000 0.00000 1.10057 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00952 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.99314 27 1PZ 0.00000 1.05071 28 13 H 1S 0.00000 0.00000 0.86249 29 14 C 1S 0.00000 0.00000 0.00000 1.12398 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98515 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 1.08813 32 1PZ 0.00000 1.07116 33 15 H 1S 0.00000 0.00000 0.86534 34 16 H 1S 0.00000 0.00000 0.00000 0.85080 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02288 3 1PY 1.02274 4 1PZ 1.11573 5 2 H 1S 0.85613 6 3 H 1S 0.86255 7 4 C 1S 1.11902 8 1PX 1.02283 9 1PY 1.02277 10 1PZ 1.11570 11 5 H 1S 0.86254 12 6 H 1S 0.85614 13 7 C 1S 1.12398 14 1PX 0.98523 15 1PY 1.08814 16 1PZ 1.07116 17 8 H 1S 0.85078 18 9 H 1S 0.86533 19 10 C 1S 1.10056 20 1PX 1.00960 21 1PY 0.99302 22 1PZ 1.05066 23 11 H 1S 0.86250 24 12 C 1S 1.10057 25 1PX 1.00952 26 1PY 0.99314 27 1PZ 1.05071 28 13 H 1S 0.86249 29 14 C 1S 1.12398 30 1PX 0.98515 31 1PY 1.08813 32 1PZ 1.07116 33 15 H 1S 0.86534 34 16 H 1S 0.85080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280359 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856133 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862548 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280322 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862545 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856136 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268503 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850783 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865332 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153852 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862498 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153941 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862493 0.000000 0.000000 0.000000 14 C 0.000000 4.268419 0.000000 0.000000 15 H 0.000000 0.000000 0.865340 0.000000 16 H 0.000000 0.000000 0.000000 0.850797 Mulliken charges: 1 1 C -0.280359 2 H 0.143867 3 H 0.137452 4 C -0.280322 5 H 0.137455 6 H 0.143864 7 C -0.268503 8 H 0.149217 9 H 0.134668 10 C -0.153852 11 H 0.137502 12 C -0.153941 13 H 0.137507 14 C -0.268419 15 H 0.134660 16 H 0.149203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000960 4 C 0.000997 7 C 0.015383 10 C -0.016350 12 C -0.016434 14 C 0.015444 APT charges: 1 1 C -0.303826 2 H 0.135732 3 H 0.150710 4 C -0.303726 5 H 0.150706 6 H 0.135705 7 C -0.219875 8 H 0.122233 9 H 0.154951 10 C -0.194238 11 H 0.154275 12 C -0.194484 13 H 0.154283 14 C -0.219686 15 H 0.154942 16 H 0.122222 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017383 4 C -0.017315 7 C 0.057308 10 C -0.039963 12 C -0.040201 14 C 0.057478 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0005 Z= 0.1477 Tot= 0.5517 N-N= 1.440471459177D+02 E-N=-2.461441971191D+02 KE=-2.102704918963D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057666 -1.075211 2 O -0.952666 -0.971427 3 O -0.926213 -0.941257 4 O -0.805968 -0.818327 5 O -0.751850 -0.777570 6 O -0.656493 -0.680201 7 O -0.619267 -0.613092 8 O -0.588269 -0.586497 9 O -0.530482 -0.499584 10 O -0.512341 -0.489801 11 O -0.501747 -0.505149 12 O -0.462270 -0.453803 13 O -0.461056 -0.480600 14 O -0.440237 -0.447722 15 O -0.429253 -0.457700 16 O -0.327550 -0.360854 17 O -0.325336 -0.354729 18 V 0.017314 -0.260071 19 V 0.030665 -0.254560 20 V 0.098256 -0.218325 21 V 0.184944 -0.168040 22 V 0.193652 -0.188133 23 V 0.209691 -0.151708 24 V 0.210100 -0.237059 25 V 0.216289 -0.211606 26 V 0.218222 -0.178902 27 V 0.224916 -0.243694 28 V 0.229008 -0.244547 29 V 0.234949 -0.245868 30 V 0.238250 -0.189013 31 V 0.239725 -0.207086 32 V 0.244456 -0.201742 33 V 0.244613 -0.228606 34 V 0.249276 -0.209645 Total kinetic energy from orbitals=-2.102704918963D+01 Exact polarizability: 62.759 -0.007 67.156 -6.718 -0.008 33.557 Approx polarizability: 52.476 -0.010 60.151 -7.646 -0.008 24.970 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 --- -948.4751 -3.4616 -1.5074 -0.1251 -0.0062 1.9451 Low frequencies --- 5.3881 145.1206 200.5531 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5149907 4.9009715 3.6316274 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 -- -948.4751 145.1205 200.5531 Red. masses -- 6.8315 2.0456 4.7244 Frc consts -- 3.6209 0.0254 0.1120 IR Inten -- 15.7407 0.5780 2.1962 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.14 0.12 -0.07 -0.04 0.16 0.01 0.21 0.09 2 1 -0.19 -0.05 -0.08 -0.20 0.21 0.30 -0.17 0.30 0.09 3 1 -0.19 -0.05 -0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 4 6 0.31 -0.14 0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 5 1 -0.19 0.05 -0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 6 1 -0.19 0.05 -0.08 0.20 0.21 -0.29 0.17 0.30 -0.09 7 6 -0.33 0.09 -0.09 -0.07 0.05 0.05 0.24 -0.15 0.10 8 1 0.25 -0.07 0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 9 1 -0.10 0.06 -0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 10 6 0.03 0.11 -0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 11 1 0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 12 6 0.03 -0.11 -0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 13 1 0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 14 6 -0.33 -0.09 -0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.10 15 1 -0.10 -0.06 -0.07 0.06 0.04 -0.14 -0.26 -0.14 -0.10 16 1 0.25 0.07 0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 4 5 6 A A A Frequencies -- 272.3465 355.0779 406.8822 Red. masses -- 2.6566 2.7483 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4121 0.6348 1.2536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 0.03 -0.02 2 1 -0.20 0.00 0.06 -0.09 0.01 0.01 -0.18 0.06 -0.01 3 1 -0.03 -0.01 0.13 -0.09 0.01 0.01 -0.17 -0.03 -0.01 4 6 -0.10 0.00 0.07 -0.11 0.00 0.00 0.11 0.03 0.02 5 1 -0.03 0.01 0.13 -0.09 -0.01 0.01 0.17 -0.03 0.01 6 1 -0.20 0.00 0.06 -0.09 -0.01 0.01 0.18 0.06 0.01 7 6 -0.03 -0.07 -0.16 -0.02 0.22 0.01 0.05 -0.01 0.06 8 1 -0.12 -0.22 -0.14 -0.02 0.47 -0.07 0.28 0.02 0.13 9 1 -0.03 -0.06 -0.35 -0.09 0.21 0.26 -0.06 0.00 0.09 10 6 0.14 0.00 0.09 0.13 0.00 -0.04 -0.11 -0.03 -0.12 11 1 0.33 0.04 0.21 0.19 -0.11 0.10 -0.39 0.01 -0.36 12 6 0.14 0.00 0.09 0.13 0.00 -0.04 0.11 -0.03 0.12 13 1 0.33 -0.04 0.21 0.19 0.11 0.10 0.39 0.01 0.36 14 6 -0.03 0.07 -0.16 -0.02 -0.22 0.01 -0.05 -0.01 -0.06 15 1 -0.03 0.06 -0.35 -0.09 -0.21 0.26 0.06 0.00 -0.09 16 1 -0.13 0.22 -0.14 -0.02 -0.47 -0.07 -0.29 0.02 -0.13 7 8 9 A A A Frequencies -- 467.5379 592.4243 662.0122 Red. masses -- 3.6317 2.3565 1.0869 Frc consts -- 0.4677 0.4873 0.2807 IR Inten -- 3.5609 3.2307 5.9870 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 0.05 2 1 0.29 -0.05 0.11 0.04 -0.01 0.00 0.47 -0.07 0.08 3 1 0.30 -0.06 0.14 0.00 0.00 -0.01 -0.41 0.08 -0.29 4 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 5 1 -0.29 -0.06 -0.14 0.00 0.00 0.01 -0.41 -0.08 -0.29 6 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 0.47 0.08 0.08 7 6 0.09 0.02 0.08 0.03 0.09 -0.07 0.01 -0.01 -0.01 8 1 0.01 0.13 0.00 0.10 0.48 -0.17 -0.02 -0.02 -0.02 9 1 0.09 0.02 0.17 -0.14 0.08 0.30 0.02 -0.01 -0.02 10 6 -0.08 0.04 -0.07 0.12 -0.13 -0.13 0.00 0.00 -0.02 11 1 -0.25 0.07 -0.22 0.22 -0.04 -0.08 0.03 0.00 0.01 12 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 -0.02 13 1 0.25 0.07 0.22 -0.22 -0.05 0.08 0.03 0.00 0.01 14 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 0.01 0.01 -0.01 15 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 0.02 0.01 -0.02 16 1 -0.01 0.13 0.00 -0.10 0.48 0.17 -0.02 0.02 -0.02 10 11 12 A A A Frequencies -- 712.9484 796.8010 863.1647 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7874 0.0022 9.0552 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 2 1 -0.01 0.02 0.02 0.03 0.02 0.03 0.04 0.42 0.26 3 1 0.04 -0.01 0.04 0.06 -0.02 0.04 -0.22 -0.42 0.16 4 6 0.03 0.00 0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.03 5 1 0.04 0.01 0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 6 1 -0.01 -0.02 0.02 -0.03 0.02 -0.03 0.04 -0.42 0.26 7 6 0.00 -0.04 -0.02 0.02 0.03 0.03 0.00 0.00 0.00 8 1 -0.29 0.16 -0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 9 1 0.32 -0.10 0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 10 6 -0.05 -0.01 -0.03 0.07 -0.02 0.03 0.01 0.00 0.00 11 1 0.28 -0.02 0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 12 6 -0.05 0.01 -0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 13 1 0.28 0.03 0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 14 6 -0.01 0.04 -0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 15 1 0.32 0.10 0.31 0.40 0.11 0.33 0.00 0.00 0.00 16 1 -0.29 -0.16 -0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 13 14 15 A A A Frequencies -- 898.0310 924.2204 927.0748 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6033 0.5706 0.5399 IR Inten -- 8.8640 26.8038 0.8782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 2 1 -0.24 0.01 -0.07 -0.09 -0.02 -0.03 0.46 0.02 0.13 3 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.02 -0.25 4 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 5 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 6 1 -0.24 -0.01 -0.07 -0.09 0.02 -0.03 -0.46 0.02 -0.13 7 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 8 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 9 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 10 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 11 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 12 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 13 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 -0.02 -0.03 14 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 15 1 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 16 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.04 0.01 -0.02 16 17 18 A A A Frequencies -- 954.6886 973.5469 1035.6168 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4532 2.0746 0.7621 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 -0.01 0.00 0.00 0.04 0.00 0.02 2 1 0.21 0.02 0.07 0.04 -0.01 0.00 -0.29 -0.10 -0.10 3 1 0.21 0.02 0.10 0.00 0.02 -0.01 -0.28 -0.05 -0.16 4 6 0.02 0.03 0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 5 1 0.21 -0.02 0.10 0.00 0.02 0.01 0.28 -0.05 0.16 6 1 0.21 -0.02 0.07 -0.04 -0.01 0.00 0.29 -0.10 0.10 7 6 0.01 0.10 0.03 -0.02 0.02 -0.02 0.03 0.03 0.02 8 1 -0.31 -0.23 0.01 -0.20 0.00 -0.07 -0.39 0.02 -0.12 9 1 0.04 0.11 -0.42 0.17 -0.01 0.05 -0.19 0.08 -0.27 10 6 -0.04 0.02 -0.03 0.10 -0.02 0.08 -0.01 -0.02 -0.02 11 1 0.10 -0.11 0.17 -0.48 0.03 -0.42 -0.03 -0.07 0.00 12 6 -0.04 -0.02 -0.03 -0.10 -0.02 -0.08 0.01 -0.02 0.02 13 1 0.10 0.11 0.17 0.48 0.03 0.42 0.03 -0.07 0.00 14 6 0.01 -0.10 0.03 0.02 0.02 0.02 -0.03 0.03 -0.02 15 1 0.04 -0.11 -0.42 -0.17 -0.01 -0.05 0.19 0.08 0.27 16 1 -0.31 0.23 0.01 0.20 0.00 0.07 0.39 0.02 0.12 19 20 21 A A A Frequencies -- 1047.8376 1092.3076 1092.6848 Red. masses -- 1.4826 1.2135 1.3313 Frc consts -- 0.9591 0.8530 0.9365 IR Inten -- 10.1540 111.3878 2.1477 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.04 -0.01 -0.02 -0.09 -0.01 -0.02 2 1 -0.20 -0.04 -0.05 0.35 0.08 0.11 0.36 0.01 0.07 3 1 -0.13 -0.02 -0.08 0.30 0.07 0.15 0.28 0.09 0.14 4 6 -0.03 0.00 -0.01 -0.05 0.01 -0.02 0.08 -0.01 0.02 5 1 0.13 -0.02 0.08 0.31 -0.08 0.16 -0.25 0.09 -0.13 6 1 0.20 -0.04 0.05 0.38 -0.08 0.11 -0.33 0.01 -0.07 7 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 0.06 -0.03 0.03 8 1 0.15 0.31 -0.10 0.34 -0.06 0.12 -0.31 0.13 -0.14 9 1 -0.39 -0.05 0.28 0.26 -0.04 0.15 -0.31 0.03 -0.09 10 6 -0.01 0.06 0.07 0.00 0.01 0.02 -0.01 0.02 0.00 11 1 -0.04 0.20 -0.06 0.00 0.05 0.00 0.00 0.08 -0.04 12 6 0.01 0.06 -0.07 0.00 -0.02 0.02 0.01 0.02 0.01 13 1 0.04 0.20 0.06 0.00 -0.06 0.00 0.00 0.08 0.04 14 6 0.01 -0.10 0.04 -0.06 -0.02 -0.05 -0.06 -0.03 -0.04 15 1 0.39 -0.05 -0.28 0.24 0.04 0.15 0.33 0.03 0.10 16 1 -0.15 0.31 0.10 0.32 0.05 0.11 0.34 0.14 0.15 22 23 24 A A A Frequencies -- 1132.4290 1176.4483 1247.8459 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3242 3.2343 0.8775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 2 1 -0.03 -0.44 -0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 3 1 0.14 0.46 -0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 4 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 5 1 -0.14 0.46 0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 6 1 0.03 -0.44 0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 7 6 -0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 8 1 0.07 -0.04 0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 9 1 0.03 0.00 0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 10 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 11 1 0.01 -0.01 0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 12 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 13 1 -0.01 -0.01 -0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 14 6 0.01 0.00 0.00 0.03 -0.04 -0.02 0.05 0.00 -0.05 15 1 -0.03 0.00 -0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 16 1 -0.07 -0.04 -0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 25 26 27 A A A Frequencies -- 1298.0752 1306.1306 1324.1648 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1914 0.3224 23.8713 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 -0.07 0.00 2 1 -0.02 0.01 0.00 -0.11 0.44 0.22 -0.15 0.41 0.26 3 1 -0.03 0.00 -0.02 0.08 0.43 -0.23 0.07 0.39 -0.28 4 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.07 0.00 5 1 -0.03 0.00 -0.02 0.08 -0.43 -0.23 -0.07 0.39 0.29 6 1 -0.02 -0.01 0.00 -0.11 -0.44 0.22 0.15 0.41 -0.26 7 6 0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 0.19 0.42 -0.12 -0.04 0.02 -0.01 -0.01 0.02 -0.01 9 1 0.16 0.01 -0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 10 6 -0.04 0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 11 1 -0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 -0.01 0.00 12 6 -0.04 -0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 13 1 -0.19 0.30 0.16 0.00 -0.01 -0.01 0.00 -0.01 0.00 14 6 0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 15 1 0.16 -0.01 -0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 16 1 0.19 -0.42 -0.12 -0.04 -0.02 -0.01 0.01 0.02 0.01 28 29 30 A A A Frequencies -- 1328.2320 1388.6987 1443.9512 Red. masses -- 1.1035 2.1699 3.9007 Frc consts -- 1.1470 2.4655 4.7918 IR Inten -- 9.6789 15.5382 1.3767 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 0.01 -0.07 0.26 -0.03 2 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 0.30 -0.05 -0.12 3 1 0.00 0.00 0.01 -0.05 0.02 -0.08 0.14 -0.04 0.31 4 6 0.00 0.00 0.00 0.02 0.04 0.01 -0.07 -0.26 -0.03 5 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 0.14 0.04 0.31 6 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 0.30 0.06 -0.12 7 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 0.03 -0.08 0.06 8 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 -0.25 0.08 -0.09 9 1 0.26 0.00 -0.42 -0.25 0.06 0.41 -0.24 -0.02 0.05 10 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 0.05 0.21 -0.04 11 1 0.06 0.17 -0.05 -0.15 -0.18 0.18 -0.09 -0.03 -0.01 12 6 0.02 -0.03 -0.03 -0.07 -0.12 0.07 0.05 -0.21 -0.04 13 1 -0.06 0.17 0.05 -0.15 0.18 0.18 -0.09 0.03 -0.01 14 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 0.03 0.08 0.06 15 1 -0.26 -0.01 0.42 -0.25 -0.06 0.41 -0.24 0.02 0.05 16 1 -0.15 0.44 0.09 -0.01 0.32 0.01 -0.25 -0.08 -0.09 31 32 33 A A A Frequencies -- 1605.8427 1609.6587 2704.6881 Red. masses -- 8.9514 7.0474 1.0872 Frc consts -- 13.6002 10.7584 4.6859 IR Inten -- 1.6022 0.1674 0.7453 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.39 0.01 -0.01 -0.01 -0.01 0.02 0.00 -0.05 2 1 0.08 0.00 -0.19 0.00 0.02 0.01 -0.06 -0.26 0.39 3 1 -0.11 -0.01 0.18 0.05 0.03 0.02 -0.24 0.27 0.33 4 6 0.01 -0.39 0.00 0.01 -0.01 0.01 -0.02 0.00 0.05 5 1 -0.11 0.00 0.18 -0.06 0.03 -0.02 0.24 0.27 -0.33 6 1 0.08 0.00 -0.19 0.00 0.02 -0.02 0.06 -0.26 -0.39 7 6 0.12 0.15 -0.13 0.20 0.19 -0.20 0.00 -0.01 -0.01 8 1 0.11 -0.13 -0.01 0.09 -0.16 -0.09 -0.05 0.05 0.14 9 1 0.05 0.09 -0.05 -0.02 0.16 0.09 0.01 0.08 0.00 10 6 -0.14 -0.35 0.12 -0.25 -0.21 0.23 0.00 0.00 0.00 11 1 0.01 -0.03 0.07 0.08 0.37 0.00 0.02 -0.02 -0.03 12 6 -0.14 0.35 0.12 0.25 -0.21 -0.23 0.00 0.00 0.00 13 1 0.01 0.02 0.07 -0.08 0.37 0.00 -0.02 -0.02 0.03 14 6 0.12 -0.15 -0.13 -0.20 0.18 0.20 0.00 -0.01 0.01 15 1 0.05 -0.10 -0.04 0.02 0.16 -0.09 -0.01 0.08 0.00 16 1 0.11 0.14 -0.02 -0.09 -0.16 0.09 0.05 0.05 -0.14 34 35 36 A A A Frequencies -- 2708.7029 2711.7479 2735.8134 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4393 10.0215 86.9680 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 2 1 0.00 0.02 -0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 3 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 5 1 0.03 0.03 -0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 6 1 0.00 -0.02 -0.02 0.02 -0.07 -0.10 -0.06 0.27 0.39 7 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 8 1 -0.18 0.16 0.53 0.17 -0.16 -0.49 -0.01 0.01 0.03 9 1 0.05 0.35 0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 10 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 11 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 12 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 13 1 0.09 0.08 -0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 14 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 15 1 0.05 -0.36 0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 16 1 -0.18 -0.16 0.53 -0.16 -0.16 0.49 -0.01 -0.01 0.03 37 38 39 A A A Frequencies -- 2752.0817 2758.4280 2762.5907 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7202 4.7288 IR Inten -- 65.8918 90.6981 28.1095 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 2 1 0.01 0.02 -0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 3 1 -0.01 0.01 0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 4 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 5 1 0.01 0.01 -0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 6 1 -0.01 0.02 0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 7 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 8 1 -0.04 0.03 0.11 -0.02 0.04 0.07 0.10 -0.13 -0.32 9 1 0.02 0.16 0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 10 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 11 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 0.02 -0.01 -0.02 12 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 13 1 0.37 0.32 -0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 14 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 15 1 -0.02 0.16 -0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 16 1 0.04 0.03 -0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 40 41 42 A A A Frequencies -- 2763.7510 2771.6694 2774.1291 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8182 4.7522 4.7721 IR Inten -- 118.1475 24.7711 140.9981 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 2 1 0.03 0.10 -0.16 -0.04 -0.12 0.20 -0.07 -0.22 0.37 3 1 -0.07 0.07 0.11 0.12 -0.13 -0.18 0.21 -0.22 -0.31 4 6 0.00 0.01 0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 5 1 -0.07 -0.07 0.11 0.12 0.13 -0.18 -0.21 -0.22 0.31 6 1 0.03 -0.10 -0.17 -0.04 0.12 0.20 0.07 -0.22 -0.37 7 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 0.01 0.01 -0.01 8 1 0.07 -0.07 -0.20 0.09 -0.12 -0.29 -0.06 0.07 0.19 9 1 0.01 0.10 0.01 0.06 0.51 0.05 -0.03 -0.26 -0.03 10 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.34 -0.29 -0.42 -0.04 0.03 0.04 -0.04 0.03 0.05 12 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.34 0.29 -0.42 -0.04 -0.03 0.04 0.04 0.03 -0.05 14 6 -0.01 0.00 0.02 -0.01 0.03 0.02 -0.01 0.01 0.01 15 1 0.01 -0.10 0.01 0.06 -0.51 0.05 0.03 -0.26 0.03 16 1 0.07 0.07 -0.20 0.09 0.12 -0.29 0.06 0.07 -0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24143 466.81144 734.94793 X 0.99964 -0.00047 -0.02686 Y 0.00047 1.00000 -0.00003 Z 0.02686 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39922 3.86610 2.45560 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.6 (Joules/Mol) 81.09383 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.80 288.55 391.85 510.88 585.41 (Kelvin) 672.68 852.37 952.49 1025.77 1146.42 1241.90 1292.06 1329.75 1333.85 1373.58 1400.72 1490.02 1507.60 1571.59 1572.13 1629.31 1692.64 1795.37 1867.64 1879.23 1905.18 1911.03 1998.03 2077.52 2310.45 2315.94 3891.44 3897.21 3901.60 3936.22 3959.63 3968.76 3974.75 3976.42 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 77.507 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.932 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.128 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 0.128942D-45 -45.889607 -105.664725 Total V=0 0.356869D+14 13.552509 31.205805 Vib (Bot) 0.328496D-58 -58.483470 -134.663165 Vib (Bot) 1 0.139918D+01 0.145875 0.335889 Vib (Bot) 2 0.994017D+00 -0.002606 -0.006001 Vib (Bot) 3 0.708765D+00 -0.149498 -0.344232 Vib (Bot) 4 0.517882D+00 -0.285769 -0.658007 Vib (Bot) 5 0.435836D+00 -0.360677 -0.830489 Vib (Bot) 6 0.361519D+00 -0.441869 -1.017442 Vib (Bot) 7 0.254011D+00 -0.595148 -1.370380 Vib (V=0) 0.909173D+01 0.958646 2.207365 Vib (V=0) 1 0.198584D+01 0.297944 0.686041 Vib (V=0) 2 0.161269D+01 0.207550 0.477901 Vib (V=0) 3 0.136738D+01 0.135889 0.312896 Vib (V=0) 4 0.121986D+01 0.086311 0.198738 Vib (V=0) 5 0.116329D+01 0.065688 0.151252 Vib (V=0) 6 0.111701D+01 0.048055 0.110651 Vib (V=0) 7 0.106082D+01 0.025643 0.059044 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128065 11.807806 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003301 -0.000054110 -0.000010555 2 1 -0.000009917 0.000000199 -0.000001450 3 1 -0.000002143 0.000000829 -0.000003418 4 6 -0.000008171 0.000045348 -0.000008794 5 1 -0.000016964 0.000003147 -0.000009037 6 1 -0.000008339 -0.000002685 0.000000719 7 6 0.000031484 0.000014169 -0.000009930 8 1 0.000021032 -0.000004619 0.000015820 9 1 0.000000928 0.000002277 -0.000005566 10 6 -0.000028291 -0.000035253 0.000016659 11 1 0.000002224 -0.000001853 0.000002695 12 6 -0.000028651 0.000041986 0.000018324 13 1 0.000003896 0.000002324 0.000004138 14 6 0.000037475 -0.000012585 -0.000012542 15 1 0.000002281 -0.000000456 -0.000001062 16 1 0.000006457 0.000001280 0.000003998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054110 RMS 0.000017646 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041840 RMS 0.000010005 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 0.00751 0.00995 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 0.05106 0.06052 Eigenvalues --- 0.06091 0.06242 0.07166 0.08994 0.10733 Eigenvalues --- 0.11016 0.12589 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40489 0.56156 Eigenvalues --- 0.56697 0.64383 Eigenvalue 1 is -1.02D-01 should be greater than 0.000000 Eigenvector: R4 R7 R3 R12 D1 1 0.59267 0.59257 -0.16019 0.15732 -0.15626 D5 D40 D31 R14 R10 1 0.15619 -0.13978 0.13977 -0.13638 -0.13635 Angle between quadratic step and forces= 59.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025963 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04720 0.00000 0.00000 0.00000 0.00000 2.04719 R2 2.04618 0.00000 0.00000 0.00000 0.00000 2.04619 R3 2.61118 -0.00004 0.00000 -0.00017 -0.00017 2.61101 R4 3.99613 0.00003 0.00000 0.00063 0.00063 3.99677 R5 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R6 2.04719 0.00000 0.00000 0.00001 0.00001 2.04719 R7 3.99645 0.00003 0.00000 0.00031 0.00031 3.99676 R8 2.05139 0.00001 0.00000 0.00001 0.00001 2.05140 R9 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R10 2.60739 -0.00004 0.00000 -0.00013 -0.00013 2.60726 R11 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R12 2.66659 0.00002 0.00000 0.00015 0.00015 2.66674 R13 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R14 2.60743 -0.00004 0.00000 -0.00016 -0.00016 2.60726 R15 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R16 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05140 A1 1.99333 0.00000 0.00000 -0.00009 -0.00009 1.99323 A2 2.10572 0.00000 0.00000 0.00004 0.00004 2.10577 A3 1.57192 0.00000 0.00000 0.00011 0.00011 1.57202 A4 2.11012 0.00000 0.00000 0.00005 0.00005 2.11017 A5 1.56409 0.00000 0.00000 -0.00014 -0.00014 1.56395 A6 1.91786 0.00001 0.00000 0.00003 0.00003 1.91789 A7 2.11020 0.00000 0.00000 -0.00003 -0.00003 2.11017 A8 2.10572 0.00000 0.00000 0.00005 0.00005 2.10577 A9 1.91792 -0.00001 0.00000 -0.00003 -0.00003 1.91789 A10 1.99337 0.00000 0.00000 -0.00013 -0.00013 1.99323 A11 1.56363 0.00001 0.00000 0.00032 0.00032 1.56395 A12 1.57204 0.00000 0.00000 -0.00002 -0.00002 1.57202 A13 1.52484 0.00002 0.00000 0.00046 0.00046 1.52529 A14 1.78153 0.00000 0.00000 -0.00020 -0.00020 1.78132 A15 1.74400 -0.00001 0.00000 -0.00002 -0.00002 1.74398 A16 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A17 2.12527 -0.00001 0.00000 -0.00004 -0.00004 2.12523 A18 2.11120 0.00000 0.00000 -0.00005 -0.00005 2.11115 A19 2.09687 0.00000 0.00000 0.00000 0.00000 2.09687 A20 2.10682 0.00000 0.00000 0.00005 0.00005 2.10687 A21 2.06546 0.00000 0.00000 -0.00004 -0.00004 2.06542 A22 2.06544 0.00000 0.00000 -0.00002 -0.00002 2.06541 A23 2.10685 0.00000 0.00000 0.00002 0.00002 2.10687 A24 2.09685 0.00000 0.00000 0.00002 0.00002 2.09687 A25 1.74414 -0.00001 0.00000 -0.00016 -0.00016 1.74398 A26 1.78128 0.00000 0.00000 0.00005 0.00005 1.78132 A27 1.52525 0.00001 0.00000 0.00004 0.00004 1.52529 A28 2.11114 0.00000 0.00000 0.00001 0.00001 2.11115 A29 2.12519 0.00000 0.00000 0.00004 0.00004 2.12523 A30 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97861 D1 -2.71458 0.00001 0.00000 0.00016 0.00016 -2.71442 D2 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D3 1.78861 0.00000 0.00000 -0.00021 -0.00021 1.78840 D4 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D5 2.71466 -0.00001 0.00000 -0.00023 -0.00023 2.71442 D6 -1.78012 0.00000 0.00000 -0.00025 -0.00025 -1.78037 D7 1.78038 0.00001 0.00000 -0.00002 -0.00002 1.78037 D8 -1.78802 0.00000 0.00000 -0.00037 -0.00037 -1.78840 D9 0.00039 0.00000 0.00000 -0.00039 -0.00039 0.00000 D10 -1.23573 0.00000 0.00000 0.00023 0.00023 -1.23550 D11 0.94334 0.00000 0.00000 0.00019 0.00019 0.94354 D12 2.92157 0.00000 0.00000 0.00019 0.00019 2.92176 D13 3.05412 0.00000 0.00000 0.00032 0.00032 3.05445 D14 -1.04998 0.00000 0.00000 0.00029 0.00029 -1.04970 D15 0.92824 0.00000 0.00000 0.00029 0.00029 0.92853 D16 0.90848 0.00000 0.00000 0.00033 0.00033 0.90881 D17 3.08756 0.00000 0.00000 0.00029 0.00029 3.08785 D18 -1.21740 0.00000 0.00000 0.00029 0.00029 -1.21711 D19 1.21676 0.00000 0.00000 0.00034 0.00034 1.21711 D20 -3.08828 0.00000 0.00000 0.00043 0.00043 -3.08785 D21 -0.90911 0.00000 0.00000 0.00030 0.00030 -0.90881 D22 -0.92878 0.00000 0.00000 0.00025 0.00025 -0.92853 D23 1.04936 0.00000 0.00000 0.00034 0.00034 1.04970 D24 -3.05465 0.00000 0.00000 0.00021 0.00021 -3.05445 D25 -2.92215 0.00000 0.00000 0.00038 0.00038 -2.92176 D26 -0.94401 0.00000 0.00000 0.00047 0.00047 -0.94354 D27 1.23516 0.00000 0.00000 0.00034 0.00034 1.23550 D28 -1.91883 0.00001 0.00000 0.00012 0.00012 -1.91871 D29 1.04054 0.00001 0.00000 0.00017 0.00017 1.04071 D30 2.74004 -0.00001 0.00000 -0.00040 -0.00040 2.73964 D31 -0.58378 -0.00001 0.00000 -0.00036 -0.00036 -0.58413 D32 0.01232 0.00000 0.00000 -0.00016 -0.00016 0.01216 D33 2.97169 0.00000 0.00000 -0.00011 -0.00011 2.97158 D34 -2.96236 0.00000 0.00000 -0.00027 -0.00027 -2.96263 D35 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D36 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D37 2.96277 0.00000 0.00000 -0.00014 -0.00014 2.96263 D38 -1.04077 0.00000 0.00000 0.00007 0.00007 -1.04070 D39 -2.97170 0.00000 0.00000 0.00012 0.00012 -2.97158 D40 0.58411 0.00000 0.00000 0.00003 0.00003 0.58413 D41 1.91856 0.00000 0.00000 0.00015 0.00015 1.91871 D42 -0.01236 0.00000 0.00000 0.00020 0.00020 -0.01216 D43 -2.73974 0.00000 0.00000 0.00010 0.00010 -2.73964 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001020 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-6.589122D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1147 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R7 R(4,7) 2.1148 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0855 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(7,10) 1.3798 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R12 R(10,12) 1.4111 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3798 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0819 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2091 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6491 -DE/DX = 0.0 ! ! A3 A(2,1,14) 90.0642 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9011 -DE/DX = 0.0 ! ! A5 A(3,1,14) 89.6157 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.8854 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.9056 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.6487 -DE/DX = 0.0 ! ! A9 A(1,4,7) 109.8885 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.2114 -DE/DX = 0.0 ! ! A11 A(5,4,7) 89.5892 -DE/DX = 0.0 ! ! A12 A(6,4,7) 90.0713 -DE/DX = 0.0 ! ! A13 A(4,7,8) 87.3669 -DE/DX = 0.0 ! ! A14 A(4,7,9) 102.074 -DE/DX = 0.0 ! ! A15 A(4,7,10) 99.9238 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.3662 -DE/DX = 0.0 ! ! A17 A(8,7,10) 121.7688 -DE/DX = 0.0 ! ! A18 A(9,7,10) 120.9629 -DE/DX = 0.0 ! ! A19 A(7,10,11) 120.1416 -DE/DX = 0.0 ! ! A20 A(7,10,12) 120.7119 -DE/DX = 0.0 ! ! A21 A(11,10,12) 118.342 -DE/DX = 0.0 ! ! A22 A(10,12,13) 118.3409 -DE/DX = 0.0 ! ! A23 A(10,12,14) 120.7137 -DE/DX = 0.0 ! ! A24 A(13,12,14) 120.1406 -DE/DX = 0.0 ! ! A25 A(1,14,12) 99.932 -DE/DX = 0.0 ! ! A26 A(1,14,15) 102.0598 -DE/DX = 0.0 ! ! A27 A(1,14,16) 87.3906 -DE/DX = 0.0 ! ! A28 A(12,14,15) 120.9596 -DE/DX = 0.0 ! ! A29 A(12,14,16) 121.7646 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.3669 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5339 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0114 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 102.4799 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -0.0069 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 155.5384 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -101.9931 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 102.0084 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -102.4463 -DE/DX = 0.0 ! ! D9 D(14,1,4,7) 0.0222 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) -70.8023 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) 54.0495 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) 167.3937 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) 174.9884 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -60.1597 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 53.1844 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) 52.0521 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 176.904 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -69.7518 -DE/DX = 0.0 ! ! D19 D(1,4,7,8) 69.7155 -DE/DX = 0.0 ! ! D20 D(1,4,7,9) -176.9456 -DE/DX = 0.0 ! ! D21 D(1,4,7,10) -52.0882 -DE/DX = 0.0 ! ! D22 D(5,4,7,8) -53.2151 -DE/DX = 0.0 ! ! D23 D(5,4,7,9) 60.1238 -DE/DX = 0.0 ! ! D24 D(5,4,7,10) -175.0188 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) -167.4267 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) -54.0878 -DE/DX = 0.0 ! ! D27 D(6,4,7,10) 70.7697 -DE/DX = 0.0 ! ! D28 D(4,7,10,11) -109.941 -DE/DX = 0.0 ! ! D29 D(4,7,10,12) 59.6183 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) 156.9929 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) -33.4479 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) 0.7061 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) 170.2653 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) -169.7306 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) 0.0109 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) 0.0126 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) 169.7541 -DE/DX = 0.0 ! ! D38 D(10,12,14,1) -59.632 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) -170.2659 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) 33.4668 -DE/DX = 0.0 ! ! D41 D(13,12,14,1) 109.9255 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -0.7084 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) -156.9757 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RPM6|ZDO|C6H10|KSG115|14-Dec-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.48389667,0.68939661,-0.24962324|H,-1.3208176 7,1.24206661,-1.16699224|H,-2.01198067,1.24468161,0.51537976|C,-1.4823 1367,-0.69237939,-0.24996124|H,-2.00900367,-1.24931739,0.51479376|H,-1 .31778767,-1.24421739,-1.16756724|C,0.35453633,-1.40991039,0.51400576| H,0.03805733,-1.04002339,1.48428476|H,0.24208333,-2.48046839,0.4053707 6|C,1.23447833,-0.70429739,-0.28071524|H,1.82134333,-1.22099639,-1.039 65424|C,1.23287633,0.70680161,-0.28083224|H,1.81840533,1.22468761,-1.0 3999324|C,0.35148933,1.41059461,0.51393676|H,0.23665833,2.48088261,0.4 0508376|H,0.03630433,1.04025561,1.48447476||Version=EM64W-G09RevD.01|S tate=1-A|HF=0.1128602|RMSD=1.554e-010|RMSF=1.765e-005|ZeroPoint=0.1292 312|Thermal=0.1356491|Dipole=-0.2091471,-0.0001928,0.0581274|DipoleDer iv=-0.3829373,0.1835482,0.0487595,0.0122076,-0.2244123,0.0141048,-0.07 01028,0.0042944,-0.3041276,0.1073895,0.0066542,-0.0093132,-0.0302247,0 .1317266,-0.0397465,0.0918497,-0.0750562,0.1680812,0.1906543,-0.022717 3,0.0029144,-0.0556232,0.1309224,0.0210934,-0.0758124,0.0630943,0.1305 541,-0.3824947,-0.1839773,0.0487692,-0.0127582,-0.2246258,-0.0140418,- 0.0700077,-0.0044511,-0.3040571,0.1904817,0.0228572,0.002991,0.0558395 ,0.1311399,-0.021075,-0.0756929,-0.0632493,0.1304968,0.1072795,-0.0066 676,-0.0094434,0.0301566,0.1316946,0.0397295,0.0917149,0.0752553,0.168 1399,-0.0170108,0.0288702,0.0366189,-0.0150843,-0.3495338,-0.0160968,0 .0228906,0.0227453,-0.293081,0.1051497,0.0221502,-0.0130605,0.0006341, 0.062625,0.0299139,0.0072861,-0.0754184,0.1989228,0.1012291,0.0267096, 0.0085272,-0.0110504,0.2532432,-0.0263285,0.0072271,0.0253034,0.110381 2,-0.2888431,0.1395902,-0.0577244,-0.0826175,-0.1164327,-0.0738811,0.0 759485,0.0397331,-0.1774378,0.1843141,-0.0591241,-0.0166405,-0.0733884 ,0.1119225,0.040617,-0.0593167,0.046888,0.1665875,-0.2891415,-0.139908 2,-0.0579643,0.0822136,-0.1167988,0.0737213,0.0761102,-0.0395878,-0.17 75125,0.1840209,0.0592825,-0.016534,0.073553,0.1122146,-0.0406373,-0.0 592571,-0.0470135,0.1666146,-0.0166662,-0.0281892,0.0365647,0.0159305, -0.349413,0.0162469,0.0229932,-0.0226678,-0.2929776,0.1012913,-0.02704 95,0.0084775,0.010694,0.2531678,0.0263086,0.0073167,-0.0253095,0.11036 68,0.1051795,-0.0220276,-0.0129669,-0.0005188,0.0625837,-0.0299178,0.0 070989,0.0754398,0.1989016|Polar=62.7588303,-0.0071761,67.1563208,-6.7 178509,-0.0082331,33.5565903|HyperPolar=61.4731597,0.0608675,7.5147585 ,-0.0108443,20.6027335,-0.0106579,12.0141473,6.2927577,0.0008414,-1.69 48907|PG=C01 [X(C6H10)]|NImag=1||0.12571286,-0.12928593,0.62037612,-0. 12369787,-0.04826814,0.37949987,-0.02853229,0.00072357,0.02885444,0.03 653232,-0.01139557,-0.07990169,0.07980598,0.01674555,0.10990908,0.0315 7061,0.08804888,-0.17126076,-0.02987044,-0.09986715,0.20003287,-0.0684 6344,0.06240522,0.07166591,0.00122564,0.00194077,0.00818466,0.08650345 ,0.04795712,-0.08038393,-0.06505766,-0.00309958,0.00602395,0.00592819, -0.05824057,0.11005920,0.06911461,-0.06226675,-0.13009927,0.01250140,- 0.00661386,-0.01959357,-0.08137041,0.08319326,0.14815059,-0.10991560,- 0.07909585,-0.01534568,0.01157798,-0.00508147,0.00404842,0.00868387,0. 01567323,0.00614785,0.12518969,0.07976635,-0.37923643,0.03092971,-0.01 306861,-0.03296059,0.00758460,-0.00404540,-0.03282007,-0.01450067,0.12 815437,0.62091776,-0.01525508,-0.03112890,-0.07617474,0.00289631,0.027 24110,-0.00106913,0.00668446,-0.02323210,0.00095946,-0.12376433,0.0481 0913,0.37952941,0.00871859,0.00414672,0.00663282,0.00392733,0.00052622 ,0.00125937,-0.00249639,-0.00029544,-0.00151655,-0.06818590,-0.0624189 7,0.07148662,0.08622070,-0.01557833,-0.03286265,0.02323026,-0.00044681 ,-0.00299697,-0.00011660,0.00029103,-0.00038960,0.00033097,-0.04795883 ,-0.08071229,0.06525653,0.05822080,0.11041766,0.00610772,0.01449757,0. 00097787,0.00198955,0.00032137,0.00049932,-0.00151523,-0.00033491,0.00 046636,0.06894132,0.06245815,-0.13003935,-0.08113900,-0.08340918,0.148 07144,0.01153711,0.01316258,0.00296248,-0.00262857,-0.00049205,-0.0013 3184,0.00392863,0.00046190,0.00199125,-0.02858246,-0.00059498,0.029065 64,0.00122252,0.00308324,0.01248796,0.03661549,0.00518774,-0.03289975, -0.02724825,0.00048746,-0.00041812,-0.00003370,-0.00051084,-0.00299732 ,-0.00031859,0.01151657,-0.07979840,-0.07969365,-0.00195712,0.00602649 ,0.00665625,-0.01691965,0.10973675,0.00407092,-0.00759252,-0.00108701, -0.00133207,0.00002998,0.00057504,0.00125954,0.00011772,0.00049963,0.0 3179794,-0.08792640,-0.17133446,0.00819930,-0.00589629,-0.01959164,-0. 03014134,0.09975090,0.20012113,0.07088723,0.11014313,0.02794985,-0.009 43770,-0.00119370,-0.00392748,-0.00956414,-0.00119872,-0.00402923,0.10 486156,-0.12192758,0.04180847,-0.02634511,0.00139118,-0.00451110,-0.01 845921,0.00148096,-0.01319760,0.19127259,0.00612059,-0.00844236,0.0030 1450,0.00020626,-0.00040571,0.00006359,0.00001757,-0.00042776,-0.00001 234,-0.01133210,-0.00459667,-0.00421047,0.00128306,0.00057972,0.000349 02,0.00124182,0.00061135,0.00078086,0.16019459,0.51194130,-0.00325494, 0.00203988,-0.00079379,0.00001490,-0.00004095,0.00023149,0.00017192,-0 .00003962,-0.00026716,0.00334942,-0.00255536,-0.00898159,0.00064311,0. 00023574,0.00111939,-0.00855670,-0.00009500,-0.00641519,-0.22532902,-0 .06201477,0.45622994,-0.00729742,-0.00886803,-0.00338078,0.00085036,0. 00007495,0.00040035,0.00080247,0.00014345,0.00022424,-0.01577822,0.011 76393,-0.01168698,-0.00064922,-0.00003055,-0.00075307,0.00052403,-0.00 003694,0.00035062,-0.02937721,0.01840083,0.04423263,0.05577645,0.00268 956,0.00235125,0.00135526,-0.00017960,-0.00004675,-0.00008183,-0.00015 114,-0.00009435,0.00000600,0.00403620,-0.00208767,0.00264994,-0.000334 89,0.00038050,0.00000679,-0.00010469,-0.00001187,-0.00018383,0.0134211 5,-0.05732170,-0.05601397,-0.01717247,0.06418548,-0.00457477,-0.005625 47,-0.00230376,0.00047176,0.00007749,0.00019157,0.00047787,0.00005396, 0.00030824,-0.01505784,0.00924593,-0.01103729,-0.00036914,-0.00025077, 0.00050091,0.00036419,-0.00019613,-0.00011540,0.06177997,-0.05861352,- 0.18542778,-0.06633352,0.06248473,0.22278291,-0.00168981,-0.00150709,- 0.00076567,0.00018367,0.00012005,-0.00002841,0.00015625,0.00013519,0.0 0017116,-0.00393757,0.00730930,-0.00098805,-0.00071637,0.00074165,-0.0 0015157,-0.00024150,0.00058779,-0.00030360,-0.03609577,-0.01721770,-0. 00256614,0.00538982,0.00555415,0.00338168,0.03933833,0.00030000,0.0002 8416,0.00010136,0.00000915,-0.00003867,0.00003628,0.00003864,-0.000024 10,-0.00001877,0.00381252,-0.00478974,0.00110288,0.00060332,0.00003249 ,-0.00020092,0.00026088,0.00003283,0.00055166,-0.02019337,-0.22049442, -0.01975678,0.00010368,-0.01311555,-0.00812923,0.02975841,0.26545350,- 0.00089509,-0.00109312,-0.00051926,0.00012357,0.00011438,-0.00004407,0 .00009226,0.00011418,0.00017290,-0.00177668,0.00359109,-0.00006067,0.0 0004127,0.00008010,0.00003747,-0.00054312,0.00058307,-0.00011593,-0.00 179997,-0.02171604,-0.03787602,0.00158063,-0.02072203,-0.00389940,-0.0 0601721,0.01871907,0.04034807,-0.03083213,-0.02940324,-0.00829907,0.00 280806,-0.00007840,0.00205450,0.00292205,-0.00010431,0.00027650,-0.051 05049,0.03943470,-0.01386981,0.00345277,-0.00055890,0.00149611,0.00136 996,-0.00075461,0.00069553,-0.17027749,-0.14043889,0.15795067,-0.01574 502,-0.00379027,0.01409697,-0.00317650,-0.01251783,0.00656514,0.392770 88,-0.06233600,-0.08222472,-0.02619342,0.00742744,0.00093082,0.0035118 7,0.00822281,0.00103117,0.00317383,-0.07321368,0.08395337,-0.02767742, 0.00832689,-0.00089203,0.00271236,0.00735117,-0.00071969,0.00390552,-0 .01282064,-0.16605141,0.10556347,-0.01214125,0.01160619,-0.00774993,-0 .02518269,-0.02695729,0.01784632,0.05035899,0.62452149,0.02366056,0.03 120097,0.01018900,-0.00267935,-0.00028998,-0.00165057,-0.00299702,-0.0 0020526,-0.00090191,0.03097256,-0.03558278,0.01371410,-0.00369337,0.00 045432,-0.00146077,-0.00450689,0.00040593,-0.00182389,0.10907087,0.120 96886,-0.20243270,0.02999219,0.00993346,-0.02166057,0.00344626,0.00669 929,0.00120480,-0.24423388,-0.02638794,0.39939394,-0.00163609,-0.00296 940,-0.00090632,0.00020568,0.00012731,-0.00001518,0.00024532,0.0001214 8,0.00024989,-0.00231748,0.00280454,-0.00091424,0.00027871,-0.00004549 ,0.00014944,0.00008925,-0.00001768,0.00010945,-0.01130313,0.00341416,0 .02488513,0.00188834,-0.00209106,0.00271589,-0.00158308,0.00003808,-0. 00070504,-0.09372203,0.04227866,0.06714641,0.10199779,-0.00001732,0.00 053489,0.00012153,-0.00003351,-0.00005876,0.00007629,-0.00001589,-0.00 006839,-0.00010546,0.00002063,-0.00034079,-0.00002256,0.00002859,0.000 01634,-0.00000566,-0.00001411,0.00007198,0.00006989,-0.00686294,0.0064 6345,0.00886119,-0.00131672,-0.00069687,0.00056343,-0.00028110,0.00045 914,0.00082952,0.04637180,-0.07470883,-0.06172964,-0.05430207,0.103544 88,-0.00202223,-0.00219236,-0.00079737,0.00012920,-0.00002929,0.000292 11,0.00028966,-0.00004348,-0.00004060,-0.00226152,0.00293638,-0.001270 00,0.00042275,-0.00003089,0.00014683,0.00014383,0.00002735,0.00026620, 0.02732024,-0.00152389,-0.02072420,0.00403177,-0.00032743,0.00060751,- 0.00115990,0.00072915,-0.00069830,0.06354560,-0.06549541,-0.12431767,- 0.09785692,0.07304254,0.14492630,-0.05114037,-0.03972527,-0.01394008,0 .00138711,0.00075957,0.00070723,0.00346800,0.00056759,0.00150161,-0.03 103656,0.02951971,-0.00834704,0.00294184,0.00010905,0.00028359,0.00282 235,0.00008274,0.00206236,0.03704572,-0.02014842,0.00138420,-0.0056538 7,0.00147286,-0.00248638,0.00128417,-0.00219188,0.00260408,-0.07192083 ,-0.04624528,0.01383553,0.00096048,0.01639185,0.00443016,0.39288910,0. 07294121,0.08402184,0.02767437,-0.00735065,-0.00073519,-0.00390585,-0. 00831333,-0.00090925,-0.00270887,0.06243058,-0.08204051,0.02615209,-0. 00822440,0.00101386,-0.00317416,-0.00741908,0.00091405,-0.00350580,-0. 12869757,-0.04800358,0.02941777,0.01010285,-0.00385422,0.00682097,-0.0 0022012,-0.00088046,0.00118593,0.04674850,-0.28668712,-0.04696894,0.01 111551,-0.03129766,-0.00714714,-0.05090925,0.62430037,0.03090406,0.035 64547,0.01372556,-0.00450657,-0.00041577,-0.00182411,-0.00369089,-0.00 046263,-0.00146051,0.02371752,-0.03114972,0.01017847,-0.00299959,0.000 19859,-0.00090203,-0.00267708,0.00028383,-0.00165005,-0.03287905,0.020 51730,0.00714661,0.00273404,-0.00020272,0.00081731,0.00553671,-0.00009 042,0.00167174,0.01372507,0.04704176,-0.08020128,0.00461716,-0.0217486 3,0.00031232,-0.24425161,0.02579763,0.39945003,-0.00231658,-0.00281368 ,-0.00091683,0.00008988,0.00001780,0.00010997,0.00027892,0.00004609,0. 00014948,-0.00164612,0.00296950,-0.00090646,0.00024607,-0.00012092,0.0 0024979,0.00020616,-0.00012674,-0.00001490,0.00550393,0.00042636,0.001 55097,-0.00040943,-0.00009902,-0.00001656,-0.00001023,0.00004185,-0.00 005401,0.00102229,-0.01104769,0.00457087,-0.00018464,0.00012542,-0.000 95741,-0.09349563,-0.04228672,0.06701123,0.10170967,-0.00002579,-0.000 34819,0.00002007,0.00001434,0.00007210,-0.00006960,-0.00002791,0.00001 636,0.00000605,0.00001185,0.00054257,-0.00012370,0.00001669,-0.0000687 0,0.00010606,0.00003414,-0.00005895,-0.00007633,0.00054617,-0.00303892 ,-0.00036877,0.00011581,0.00003959,-0.00006638,-0.00054745,-0.00019002 ,0.00016425,-0.01631462,-0.03135675,0.02176798,-0.00012418,-0.00072894 ,0.00022463,-0.04638872,-0.07488409,0.06188434,0.05426389,0.10376457,- 0.00225920,-0.00294522,-0.00127267,0.00014449,-0.00002705,0.00026644,0 .00042301,0.00003191,0.00014694,-0.00202990,0.00219114,-0.00079774,0.0 0029008,0.00004423,-0.00004060,0.00012911,0.00002954,0.00029246,0.0044 6173,0.00012864,0.00154758,-0.00037470,-0.00005698,-0.00011792,-0.0001 4015,0.00010788,-0.00013248,0.00441560,0.00715951,0.00030629,-0.000956 55,-0.00022662,-0.00000252,0.06339728,0.06564718,-0.12436497,-0.097693 09,-0.07326875,0.14499241,0.10463577,0.12219291,0.04185751,-0.01847203 ,-0.00152004,-0.01320763,-0.02632823,-0.00145321,-0.00450778,0.0711360 3,-0.11001958,0.02792701,-0.00957588,0.00117953,-0.00403150,-0.0094365 0,0.00117297,-0.00392666,-0.11019675,-0.00189853,0.00617526,0.01036339 ,-0.00367851,0.00636185,0.00113926,-0.00031723,0.00075002,0.03672412,0 .12889494,-0.03285352,0.00550058,-0.00052522,0.00445949,-0.17052684,0. 01276810,0.10929290,-0.01129182,0.00682658,0.02732095,0.19176829,0.011 56329,-0.00432362,0.00429914,-0.00127909,0.00060718,-0.00080673,-0.001 33934,0.00057380,-0.00035744,-0.00595813,-0.00868884,-0.00295811,-0.00 003697,-0.00042582,0.00000362,-0.00022411,-0.00040368,-0.00007210,0.00 168715,-0.00862703,-0.00306337,-0.00055321,-0.00248508,0.00052784,0.00 084979,0.00029069,0.00029539,0.02032924,-0.04768739,-0.02057986,-0.000 40652,-0.00304107,-0.00011751,0.14040618,-0.16572331,-0.12073685,-0.00 345080,0.00646939,0.00157938,-0.16091085,0.51123230,0.00333156,0.00254 473,-0.00899196,-0.00855932,0.00007967,-0.00641561,0.00065239,-0.00023 339,0.00112017,-0.00326099,-0.00203532,-0.00079845,0.00017300,0.000039 62,-0.00026628,0.00001643,0.00004048,0.00023153,0.00617962,0.00307498, -0.00291852,-0.00042090,0.00198281,-0.00045139,-0.00023615,0.00018483, 0.00001320,0.00144185,-0.02941472,0.00715502,0.00155006,0.00037296,0.0 0154796,0.15813880,-0.10521719,-0.20243105,0.02490396,-0.00881131,-0.0 2073197,-0.22534403,0.06151763,0.45632134,-0.00392578,-0.00731945,-0.0 0099005,-0.00023994,-0.00058930,-0.00030323,-0.00071258,-0.00074267,-0 .00015159,-0.00169615,0.00150830,-0.00076587,0.00015714,-0.00013499,0. 00017133,0.00018450,-0.00011953,-0.00002825,0.00114506,-0.00084747,-0. 00023553,0.00003863,-0.00008289,-0.00015670,-0.00007831,0.00018290,-0. 00002163,0.00127852,0.00022185,0.00553707,-0.00001154,0.00054752,-0.00 014011,-0.00326158,0.02523749,0.00345945,-0.00158421,0.00027614,-0.001 15823,-0.03616722,0.01762645,-0.00261024,0.03947142,-0.00381881,-0.004 82081,-0.00110740,-0.00026234,0.00003102,-0.00055267,-0.00060404,0.000 02958,0.00020082,-0.00030587,0.00028915,-0.00010375,-0.00003790,-0.000 02455,0.00001926,-0.00000857,-0.00003893,-0.00003628,0.00032131,0.0002 8965,-0.00018511,-0.00007100,0.00012578,0.00023393,-0.00018262,-0.0001 8924,-0.00019771,0.00219678,-0.00087743,0.00010378,-0.00004143,-0.0001 8905,-0.00010825,0.01256921,-0.02687596,-0.00668784,-0.00004313,0.0004 5931,-0.00073216,0.02060709,-0.22040053,0.01978931,-0.03025964,0.26531 170,-0.00177376,-0.00359767,-0.00006154,-0.00054241,-0.00058458,-0.000 11606,0.00004191,-0.00007947,0.00003732,-0.00089877,0.00109330,-0.0005 1897,0.00009270,-0.00011406,0.00017289,0.00012407,-0.00011404,-0.00004 403,0.00075266,-0.00029308,0.00001323,0.00005655,-0.00020468,-0.000152 90,-0.00002199,0.00019762,0.00005140,0.00260522,-0.00118190,0.00166983 ,-0.00005363,-0.00016473,-0.00013231,0.00660072,-0.01782889,0.00120885 ,-0.00070281,-0.00083148,-0.00069739,-0.00184562,0.02174806,-0.0378832 9,-0.00596516,-0.01877343,0.04036215,-0.01574950,-0.01179444,-0.011684 64,0.00052417,0.00003820,0.00035036,-0.00064974,0.00002821,-0.00075247 ,-0.00731006,0.00885263,-0.00337464,0.00080328,-0.00014142,0.00022463, 0.00084992,-0.00007301,0.00040003,0.01035420,0.00057882,-0.00041672,-0 .00072622,0.00051136,-0.00065646,0.00003869,0.00007061,0.00005643,-0.0 0562958,-0.01010906,0.00273564,-0.00040869,-0.00011681,-0.00037440,-0. 01576855,0.01209040,0.03001059,0.00188118,0.00132293,0.00402980,-0.029 25836,-0.01830398,0.04404315,0.00540311,-0.00005877,0.00153094,0.05564 302,-0.00406942,-0.00212569,-0.00267787,0.00010626,-0.00001150,0.00018 474,0.00033253,0.00038105,-0.00000844,-0.00271073,0.00236951,-0.001361 10,0.00015358,-0.00009427,-0.00000527,0.00018195,-0.00004659,0.0000827 2,0.00370831,-0.00247487,-0.00198280,-0.00051522,0.00102567,0.00062245 ,0.00008259,0.00012615,0.00020480,-0.00147811,-0.00388195,0.00020944,0 .00009811,0.00003964,0.00005633,0.00372817,0.01164140,-0.00987387,0.00 209753,-0.00068914,0.00033667,-0.01331553,-0.05736602,0.05608402,-0.00 550481,-0.01312027,0.02072974,0.01710408,0.06422720,-0.01502858,-0.009 26926,-0.01103051,0.00036347,0.00019697,-0.00011528,-0.00036863,0.0002 4964,0.00050129,-0.00458082,0.00561273,-0.00229942,0.00047804,-0.00005 290,0.00030805,0.00047093,-0.00007630,0.00019126,0.00635533,-0.0005140 3,-0.00045063,-0.00065485,-0.00062422,-0.00004254,-0.00015581,-0.00023 450,-0.00015272,-0.00246889,-0.00682076,0.00081752,-0.00001615,0.00006 635,-0.00011751,0.01407662,0.00776775,-0.02167573,0.00271521,-0.000557 49,0.00060487,0.06157705,0.05872131,-0.18550004,0.00335993,0.00813810, -0.00390848,-0.06612403,-0.06260289,0.22286937||0.00000330,0.00005411, 0.00001055,0.00000992,-0.00000020,0.00000145,0.00000214,-0.00000083,0. 00000342,0.00000817,-0.00004535,0.00000879,0.00001696,-0.00000315,0.00 000904,0.00000834,0.00000268,-0.00000072,-0.00003148,-0.00001417,0.000 00993,-0.00002103,0.00000462,-0.00001582,-0.00000093,-0.00000228,0.000 00557,0.00002829,0.00003525,-0.00001666,-0.00000222,0.00000185,-0.0000 0269,0.00002865,-0.00004199,-0.00001832,-0.00000390,-0.00000232,-0.000 00414,-0.00003748,0.00001258,0.00001254,-0.00000228,0.00000046,0.00000 106,-0.00000646,-0.00000128,-0.00000400|||@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 17:24:40 2017.