Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7344. 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 17-Oct-2016 ****************************************** %chk=H:\TS CompLab\131016 exercise 1\opt of reactants TS3 to logg.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.308 1.24193 0. C -2.30642 2.62369 -0.00026 H -1.78134 0.68538 0.76506 H -2.47225 0.68966 -0.9174 H -2.46953 3.17596 -0.91788 H -1.77814 3.17932 0.76436 C -4.1452 0.52457 0.76347 H -4.0329 -0.54597 0.6545 H -3.82899 0.89408 1.73397 C -5.02491 1.2305 -0.03121 H -5.61183 0.71404 -0.79028 C -5.02305 2.64161 -0.0311 C -4.14146 3.34507 0.76372 H -5.60856 3.15974 -0.79011 H -4.02639 4.41535 0.65502 H -3.8264 2.97456 1.73424 Add virtual bond connecting atoms C7 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms C13 and C2 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 estimate D2E/DX2 ! ! R2 R(1,3) 1.0828 estimate D2E/DX2 ! ! R3 R(1,4) 1.0833 estimate D2E/DX2 ! ! R4 R(1,7) 2.1149 estimate D2E/DX2 ! ! R5 R(2,5) 1.0833 estimate D2E/DX2 ! ! R6 R(2,6) 1.0828 estimate D2E/DX2 ! ! R7 R(2,13) 2.1146 estimate D2E/DX2 ! ! R8 R(7,8) 1.0819 estimate D2E/DX2 ! ! R9 R(7,9) 1.0855 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) 1.3798 estimate D2E/DX2 ! ! R14 R(12,14) 1.0897 estimate D2E/DX2 ! ! R15 R(13,15) 1.0819 estimate D2E/DX2 ! ! R16 R(13,16) 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.9018 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.6507 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.8924 estimate D2E/DX2 ! ! A4 A(3,1,4) 114.2085 estimate D2E/DX2 ! ! A5 A(3,1,7) 89.6059 estimate D2E/DX2 ! ! A6 A(4,1,7) 90.0619 estimate D2E/DX2 ! ! A7 A(1,2,5) 120.6486 estimate D2E/DX2 ! ! A8 A(1,2,6) 120.9014 estimate D2E/DX2 ! ! A9 A(1,2,13) 109.8822 estimate D2E/DX2 ! ! A10 A(5,2,6) 114.2048 estimate D2E/DX2 ! ! A11 A(5,2,13) 90.0834 estimate D2E/DX2 ! ! A12 A(6,2,13) 89.6107 estimate D2E/DX2 ! ! A13 A(1,7,8) 102.0693 estimate D2E/DX2 ! ! A14 A(1,7,9) 87.3767 estimate D2E/DX2 ! ! A15 A(1,7,10) 99.9276 estimate D2E/DX2 ! ! A16 A(8,7,9) 113.3675 estimate D2E/DX2 ! ! A17 A(8,7,10) 120.959 estimate D2E/DX2 ! ! A18 A(9,7,10) 121.7681 estimate D2E/DX2 ! ! A19 A(7,10,11) 120.1409 estimate D2E/DX2 ! ! A20 A(7,10,12) 120.7137 estimate D2E/DX2 ! ! A21 A(11,10,12) 118.3412 estimate D2E/DX2 ! ! A22 A(10,12,13) 120.7122 estimate D2E/DX2 ! ! A23 A(10,12,14) 118.342 estimate D2E/DX2 ! ! A24 A(13,12,14) 120.1413 estimate D2E/DX2 ! ! A25 A(2,13,12) 99.9283 estimate D2E/DX2 ! ! A26 A(2,13,15) 102.0567 estimate D2E/DX2 ! ! A27 A(2,13,16) 87.4037 estimate D2E/DX2 ! ! A28 A(12,13,15) 120.9597 estimate D2E/DX2 ! ! A29 A(12,13,16) 121.764 estimate D2E/DX2 ! ! A30 A(15,13,16) 113.3652 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 155.5391 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0255 estimate D2E/DX2 ! ! D3 D(3,1,2,13) -101.9814 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 0.0074 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -155.5062 estimate D2E/DX2 ! ! D6 D(4,1,2,13) 102.4869 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -102.4528 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 102.0335 estimate D2E/DX2 ! ! D9 D(7,1,2,13) 0.0266 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 176.8988 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -69.759 estimate D2E/DX2 ! ! D12 D(2,1,7,10) 52.0458 estimate D2E/DX2 ! ! D13 D(3,1,7,8) -60.1667 estimate D2E/DX2 ! ! D14 D(3,1,7,9) 53.1754 estimate D2E/DX2 ! ! D15 D(3,1,7,10) 174.9802 estimate D2E/DX2 ! ! D16 D(4,1,7,8) 54.042 estimate D2E/DX2 ! ! D17 D(4,1,7,9) 167.3841 estimate D2E/DX2 ! ! D18 D(4,1,7,10) -70.8111 estimate D2E/DX2 ! ! D19 D(1,2,13,12) -52.0939 estimate D2E/DX2 ! ! D20 D(1,2,13,15) -176.9434 estimate D2E/DX2 ! ! D21 D(1,2,13,16) 69.7115 estimate D2E/DX2 ! ! D22 D(5,2,13,12) 70.7676 estimate D2E/DX2 ! ! D23 D(5,2,13,15) -54.0819 estimate D2E/DX2 ! ! D24 D(5,2,13,16) -167.427 estimate D2E/DX2 ! ! D25 D(6,2,13,12) -175.0277 estimate D2E/DX2 ! ! D26 D(6,2,13,15) 60.1228 estimate D2E/DX2 ! ! D27 D(6,2,13,16) -53.2222 estimate D2E/DX2 ! ! D28 D(1,7,10,11) 109.9478 estimate D2E/DX2 ! ! D29 D(1,7,10,12) -59.6134 estimate D2E/DX2 ! ! D30 D(8,7,10,11) -0.6946 estimate D2E/DX2 ! ! D31 D(8,7,10,12) -170.2558 estimate D2E/DX2 ! ! D32 D(9,7,10,11) -156.9722 estimate D2E/DX2 ! ! D33 D(9,7,10,12) 33.4666 estimate D2E/DX2 ! ! D34 D(7,10,12,13) -0.0007 estimate D2E/DX2 ! ! D35 D(7,10,12,14) 169.7424 estimate D2E/DX2 ! ! D36 D(11,10,12,13) -169.7458 estimate D2E/DX2 ! ! D37 D(11,10,12,14) -0.0027 estimate D2E/DX2 ! ! D38 D(10,12,13,2) 59.6358 estimate D2E/DX2 ! ! D39 D(10,12,13,15) 170.2633 estimate D2E/DX2 ! ! D40 D(10,12,13,16) -33.476 estimate D2E/DX2 ! ! D41 D(14,12,13,2) -109.9233 estimate D2E/DX2 ! ! D42 D(14,12,13,15) 0.7042 estimate D2E/DX2 ! ! D43 D(14,12,13,16) 156.9648 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 -2.308005 1.241926 0.000000 2 6 0 -2.306425 2.623690 -0.000263 3 1 0 -1.781340 0.685383 0.765061 4 1 0 -2.472251 0.689657 -0.917395 5 1 0 -2.469532 3.175955 -0.917875 6 1 0 -1.778140 3.179318 0.764364 7 6 0 -4.145204 0.524567 0.763468 8 1 0 -4.032899 -0.545974 0.654496 9 1 0 -3.828988 0.894083 1.733971 10 6 0 -5.024911 1.230498 -0.031208 11 1 0 -5.611826 0.714039 -0.790276 12 6 0 -5.023049 2.641605 -0.031101 13 6 0 -4.141463 3.345073 0.763718 14 1 0 -5.608556 3.159737 -0.790110 15 1 0 -4.026390 4.415354 0.655019 16 1 0 -3.826397 2.974557 1.734236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381765 0.000000 3 H 1.082790 2.149062 0.000000 4 H 1.083324 2.146884 1.818800 0.000000 5 H 2.146871 1.083334 3.083639 2.486300 0.000000 6 H 2.149069 1.082803 2.493937 3.083588 1.818780 7 C 2.114897 2.893218 2.369328 2.377252 3.558743 8 H 2.569088 3.668268 2.568654 2.536385 4.332346 9 H 2.332604 2.883974 2.274908 2.985342 3.753312 10 C 2.717109 3.054850 3.384073 2.755705 3.331808 11 H 3.437795 3.898277 4.134310 3.142242 3.993911 12 C 3.054756 2.716858 3.869025 3.331995 2.755421 13 C 2.892760 2.114574 3.555859 3.558601 2.377332 14 H 3.898193 3.437335 4.815451 3.994234 3.141665 15 H 3.667771 2.568605 4.354887 4.332280 2.536516 16 H 2.883591 2.332790 3.218987 3.753082 2.985856 6 7 8 9 10 6 H 0.000000 7 C 3.556782 0.000000 8 H 4.355894 1.081917 0.000000 9 H 3.220002 1.085546 1.811245 0.000000 10 C 3.869413 1.379758 2.147121 2.158533 0.000000 11 H 4.815771 2.144994 2.483548 3.095602 1.089671 12 C 3.383982 2.425655 3.407506 2.755920 1.411108 13 C 2.369129 2.820508 3.894093 2.654502 2.425658 14 H 4.133867 3.391036 4.278069 3.830279 2.153726 15 H 2.567950 3.894111 4.961332 3.688151 3.407530 16 H 2.275508 2.654521 3.688173 2.080476 2.755897 11 12 13 14 15 11 H 0.000000 12 C 2.153721 0.000000 13 C 3.391048 1.379782 0.000000 14 H 2.445700 1.089667 2.145016 0.000000 15 H 4.278109 2.147155 1.081924 2.483590 0.000000 16 H 3.830256 2.158529 1.085566 3.095594 1.811243 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 1.455705 -0.692557 -0.253895 2 6 0 1.457285 0.689207 -0.254158 3 1 0 1.982371 -1.249100 0.511166 4 1 0 1.291460 -1.244826 -1.171290 5 1 0 1.294177 1.241472 -1.171770 6 1 0 1.985569 1.244835 0.510469 7 6 0 -0.381493 -1.409917 0.509573 8 1 0 -0.269188 -2.480458 0.400601 9 1 0 -0.065277 -1.040401 1.480076 10 6 0 -1.261201 -0.703987 -0.285103 11 1 0 -1.848115 -1.220446 -1.044171 12 6 0 -1.259339 0.707120 -0.284996 13 6 0 -0.377754 1.410589 0.509823 14 1 0 -1.844847 1.225252 -1.044005 15 1 0 -0.262681 2.480870 0.401124 16 1 0 -0.062687 1.040073 1.480341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992120 3.8660959 2.4555978 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.750884458789 -1.308743570215 -0.479792221914 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 C2 Shell 2 SP 6 bf 5 - 8 2.753868954292 1.302411971519 -0.480289219887 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 H3 Shell 3 S 6 bf 9 - 9 3.746137584811 -2.360456936643 0.965963543038 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 H4 Shell 4 S 6 bf 10 - 10 2.440505008680 -2.352380883071 -2.213417527593 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 H5 Shell 5 S 6 bf 11 - 11 2.445640885627 2.346041424172 -2.214324596136 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 3.752182412999 2.352397209520 0.964646403923 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 -0.720917842559 -2.664357310148 0.962953209308 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 -0.508691163871 -4.687386510807 0.757025973155 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 -0.123356543828 -1.966072977381 2.796938090452 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 -2.383323799486 -1.330341861124 -0.538766795069 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 -3.492431937415 -2.306308470189 -1.973197431306 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 -2.379806428221 1.336263914788 -0.538564594373 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 C13 Shell 13 SP 6 bf 28 - 31 -0.713850973112 2.665626589455 0.963425640841 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 H14 Shell 14 S 6 bf 32 - 32 -3.486254784001 2.315390956566 -1.972883736768 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 H15 Shell 15 S 6 bf 33 - 33 -0.496395502918 4.688164670600 0.758014299923 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 -0.118462178303 1.965453111592 2.797438867877 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 144.0467799483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860189399 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 1.0054 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75185 1 1 C 1S 0.27703 0.50613 -0.11958 -0.12802 0.40900 2 1PX -0.04585 0.04501 0.03289 -0.05748 0.03661 3 1PY 0.06292 0.14399 0.08506 -0.08309 -0.27847 4 1PZ 0.01255 -0.00512 -0.01092 0.06220 -0.00312 5 2 C 1S 0.27705 0.50622 0.11913 -0.12804 -0.40899 6 1PX -0.04601 0.04467 -0.03276 -0.05729 -0.03728 7 1PY -0.06279 -0.14403 0.08527 0.08322 -0.27839 8 1PZ 0.01258 -0.00506 0.01094 0.06220 0.00325 9 3 H 1S 0.11321 0.21065 -0.07943 -0.01903 0.28970 10 4 H 1S 0.11892 0.19660 -0.08218 -0.05941 0.27195 11 5 H 1S 0.11893 0.19666 0.08198 -0.05944 -0.27195 12 6 H 1S 0.11321 0.21072 0.07924 -0.01906 -0.28970 13 7 C 1S 0.34934 -0.08952 -0.47056 0.36867 -0.04136 14 1PX -0.04134 0.11780 0.05599 0.05839 0.16476 15 1PY 0.09852 -0.03998 0.01105 -0.08503 -0.02325 16 1PZ -0.05783 0.03551 0.05754 0.12101 0.05073 17 8 H 1S 0.12144 -0.01639 -0.22680 0.21651 0.00731 18 9 H 1S 0.16153 -0.00780 -0.17526 0.23629 0.03402 19 10 C 1S 0.42076 -0.30416 -0.28772 -0.26961 -0.18320 20 1PX 0.08927 0.01571 -0.08286 0.14963 0.01618 21 1PY 0.06839 -0.06937 0.20480 -0.20415 0.12117 22 1PZ 0.05900 -0.01164 -0.06468 0.17735 -0.00868 23 11 H 1S 0.13871 -0.12369 -0.13514 -0.18306 -0.11913 24 12 C 1S 0.42077 -0.30391 0.28795 -0.26961 0.18323 25 1PX 0.08910 0.01598 0.08337 0.15016 -0.01587 26 1PY -0.06863 0.06951 0.20451 0.20373 0.12113 27 1PZ 0.05899 -0.01158 0.06471 0.17739 0.00873 28 13 C 1S 0.34938 -0.08910 0.47060 0.36868 0.04131 29 1PX -0.04159 0.11788 -0.05606 0.05858 -0.16483 30 1PY -0.09839 0.03967 0.01120 0.08486 -0.02291 31 1PZ -0.05785 0.03544 -0.05757 0.12103 -0.05065 32 14 H 1S 0.13872 -0.12358 0.13524 -0.18305 0.11911 33 15 H 1S 0.12146 -0.01618 0.22681 0.21652 -0.00740 34 16 H 1S 0.16154 -0.00767 0.17523 0.23629 -0.03394 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S 0.14382 0.01043 -0.00308 -0.02077 0.02203 2 1PX 0.03176 0.00551 0.20010 -0.11009 -0.11505 3 1PY -0.09368 -0.09579 -0.04480 -0.19075 0.56151 4 1PZ -0.04959 -0.13632 0.42621 -0.22198 -0.03008 5 2 C 1S -0.14381 0.01027 -0.00303 -0.02074 0.02211 6 1PX -0.03192 0.00568 0.20028 -0.10964 -0.11637 7 1PY -0.09367 0.09562 0.04453 0.19094 -0.56124 8 1PZ 0.04985 -0.13628 0.42614 -0.22203 -0.02977 9 3 H 1S 0.07770 -0.02116 0.28215 -0.07457 -0.25524 10 4 H 1S 0.12468 0.11922 -0.24210 0.19873 -0.17005 11 5 H 1S -0.12483 0.11907 -0.24206 0.19875 -0.17006 12 6 H 1S -0.07763 -0.02122 0.28216 -0.07453 -0.25518 13 7 C 1S -0.23983 0.06006 -0.00918 -0.00424 0.02874 14 1PX -0.14976 -0.01596 0.08299 0.24090 0.00979 15 1PY 0.11944 -0.34617 -0.09886 -0.04845 -0.04966 16 1PZ -0.25294 -0.15545 0.15885 0.30677 0.14772 17 8 H 1S -0.18746 0.26310 0.05773 0.03521 0.03432 18 9 H 1S -0.24389 -0.14811 0.10468 0.23685 0.10506 19 10 C 1S 0.28060 0.00140 0.02502 -0.01987 -0.01987 20 1PX -0.07070 -0.13063 -0.20759 -0.18610 -0.14050 21 1PY -0.16647 -0.29706 0.03830 0.28636 -0.05507 22 1PZ -0.11738 -0.23168 -0.13229 -0.16009 -0.07104 23 11 H 1S 0.25958 0.24395 0.13827 0.04724 0.10234 24 12 C 1S -0.28059 0.00134 0.02509 -0.01992 -0.01969 25 1PX 0.07023 -0.12983 -0.20773 -0.18685 -0.14008 26 1PY -0.16678 0.29741 -0.03768 -0.28587 0.05546 27 1PZ 0.11742 -0.23158 -0.13237 -0.16012 -0.07063 28 13 C 1S 0.23978 0.06015 -0.00928 -0.00422 0.02882 29 1PX 0.15005 -0.01505 0.08326 0.24099 0.00975 30 1PY 0.11890 0.34628 0.09863 0.04786 0.04842 31 1PZ 0.25307 -0.15528 0.15876 0.30679 0.14805 32 14 H 1S -0.25963 0.24387 0.13837 0.04718 0.10212 33 15 H 1S 0.18738 0.26317 0.05772 0.03530 0.03346 34 16 H 1S 0.24396 -0.14802 0.10456 0.23683 0.10555 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.02238 -0.01005 -0.00104 0.00360 -0.00035 2 1PX 0.00008 -0.30251 0.12060 0.16848 -0.15861 3 1PY -0.00285 0.03458 0.00155 0.10843 0.00107 4 1PZ 0.04544 0.19094 0.26890 -0.04942 -0.37573 5 2 C 1S -0.02233 -0.01004 0.00115 0.00356 0.00033 6 1PX -0.00047 -0.30395 -0.11771 0.16834 0.15845 7 1PY -0.00421 -0.03380 0.00213 -0.10885 0.00087 8 1PZ -0.04551 0.18815 -0.27080 -0.04911 0.37579 9 3 H 1S 0.03466 -0.02387 0.20558 -0.00895 -0.28241 10 4 H 1S -0.02469 -0.09275 -0.19932 -0.03120 0.27939 11 5 H 1S 0.02428 -0.09065 0.20030 -0.03144 -0.27943 12 6 H 1S -0.03529 -0.02614 -0.20533 -0.00872 0.28237 13 7 C 1S 0.05077 0.00673 -0.05273 0.00572 -0.01050 14 1PX -0.08685 0.31336 0.11220 -0.07450 0.10619 15 1PY 0.48476 -0.04670 0.01160 -0.32972 0.05703 16 1PZ 0.11781 -0.22475 0.29589 -0.03706 0.23678 17 8 H 1S -0.34733 0.08467 -0.05436 0.26960 -0.06279 18 9 H 1S 0.18678 -0.09020 0.20099 -0.15824 0.18464 19 10 C 1S 0.06364 -0.02274 0.06567 0.04700 0.02026 20 1PX 0.14266 0.28355 -0.25274 -0.04203 -0.14712 21 1PY 0.00374 0.18429 -0.02624 0.38713 0.00530 22 1PZ 0.20125 -0.27726 -0.20528 0.19825 -0.13772 23 11 H 1S -0.12683 -0.05303 0.27301 -0.22224 0.16209 24 12 C 1S -0.06369 -0.02344 -0.06548 0.04692 -0.02032 25 1PX -0.14293 0.28574 0.24961 -0.04265 0.14725 26 1PY 0.00437 -0.18529 -0.02457 -0.38705 0.00546 27 1PZ -0.20141 -0.27514 0.20806 0.19859 0.13740 28 13 C 1S -0.05071 0.00730 0.05264 0.00576 0.01051 29 1PX 0.08811 0.31240 -0.11547 -0.07395 -0.10585 30 1PY 0.48462 0.04597 0.01121 0.33010 0.05681 31 1PZ -0.11743 -0.22788 -0.29346 -0.03762 -0.23675 32 14 H 1S 0.12707 -0.05589 -0.27220 -0.22272 -0.16176 33 15 H 1S 0.34737 0.08519 0.05323 0.26979 0.06237 34 16 H 1S -0.18659 -0.09233 -0.19990 -0.15873 -0.18441 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S -0.02632 -0.07483 -0.04545 0.07002 -0.05844 2 1PX -0.21311 0.47969 0.21487 -0.48702 0.34851 3 1PY 0.02402 0.09916 0.04196 -0.06961 0.05586 4 1PZ 0.10708 -0.18682 -0.09109 0.19685 -0.14639 5 2 C 1S 0.02481 -0.07538 -0.04525 -0.07018 0.05850 6 1PX 0.22275 0.47492 0.21333 0.48734 -0.34844 7 1PY 0.02139 -0.10080 -0.04232 -0.07095 0.05674 8 1PZ -0.11080 -0.18474 -0.09059 -0.19716 0.14653 9 3 H 1S -0.05225 -0.00953 -0.04846 -0.04307 -0.00081 10 4 H 1S -0.07593 -0.02277 -0.04272 -0.03135 0.00196 11 5 H 1S 0.07540 -0.02422 -0.04277 0.03120 -0.00192 12 6 H 1S 0.05210 -0.01065 -0.04863 0.04302 0.00079 13 7 C 1S 0.05795 0.04387 0.08129 -0.01811 0.04922 14 1PX 0.46856 0.03057 0.47997 0.03087 0.34800 15 1PY 0.15987 0.03661 0.14411 -0.00628 0.09775 16 1PZ -0.26405 0.04521 -0.28368 -0.02193 -0.17990 17 8 H 1S -0.04140 -0.00833 -0.00708 -0.00183 0.02128 18 9 H 1S 0.00761 0.09699 -0.01191 -0.07277 -0.01732 19 10 C 1S 0.00041 -0.00637 0.00424 0.01678 0.05367 20 1PX 0.21012 0.33963 -0.22856 -0.34389 -0.30368 21 1PY 0.03523 0.02105 -0.04705 -0.00892 -0.00251 22 1PZ -0.25716 -0.29405 0.20872 0.29279 0.29854 23 11 H 1S 0.05380 0.00613 0.03356 -0.01093 -0.00101 24 12 C 1S -0.00055 -0.00638 0.00427 -0.01677 -0.05368 25 1PX -0.20303 0.34384 -0.22924 0.34331 0.30369 26 1PY 0.03532 -0.02262 0.04765 -0.00966 -0.00328 27 1PZ 0.25109 -0.29921 0.20939 -0.29224 -0.29857 28 13 C 1S -0.05708 0.04507 0.08127 0.01831 -0.04927 29 1PX -0.46734 0.03990 0.47960 -0.02960 -0.34790 30 1PY 0.16023 -0.03991 -0.14527 -0.00657 0.09867 31 1PZ 0.26484 0.03982 -0.28369 0.02114 0.17998 32 14 H 1S -0.05365 0.00718 0.03353 0.01103 0.00101 33 15 H 1S 0.04123 -0.00911 -0.00709 0.00187 -0.02130 34 16 H 1S -0.00563 0.09711 -0.01212 0.07274 0.01733 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20969 0.21010 0.21629 1 1 C 1S 0.01088 0.00310 0.20510 -0.02556 0.01629 2 1PX -0.00020 -0.01140 -0.06795 -0.17182 -0.00050 3 1PY 0.02358 -0.00190 0.62763 0.01951 -0.01614 4 1PZ 0.00050 -0.00453 0.02466 -0.39937 -0.04768 5 2 C 1S -0.01087 0.00310 -0.20523 -0.02432 0.01614 6 1PX 0.00027 -0.01144 0.06835 -0.17252 -0.00050 7 1PY 0.02359 0.00182 0.62735 -0.02311 0.01628 8 1PZ -0.00048 -0.00453 -0.02737 -0.39925 -0.04774 9 3 H 1S 0.00905 0.00534 0.16672 0.41186 0.02795 10 4 H 1S 0.00330 -0.00750 0.16552 -0.36618 -0.06336 11 5 H 1S -0.00328 -0.00745 -0.16779 -0.36524 -0.06337 12 6 H 1S -0.00910 0.00539 -0.16422 0.41299 0.02800 13 7 C 1S 0.03953 -0.14399 -0.02931 -0.01858 0.14537 14 1PX -0.12970 0.22011 0.00112 0.00913 -0.10881 15 1PY 0.22604 -0.08961 0.00176 -0.04001 0.40409 16 1PZ -0.02694 0.31182 -0.00560 -0.01832 0.07994 17 8 H 1S 0.24690 0.04550 0.02647 -0.02832 0.29820 18 9 H 1S -0.07521 -0.20584 0.01973 0.03859 -0.28604 19 10 C 1S 0.14344 0.07207 -0.00614 0.02412 -0.24194 20 1PX -0.05635 0.29659 -0.00663 0.00117 -0.07208 21 1PY 0.56930 -0.06275 -0.03707 -0.01710 0.15086 22 1PZ -0.04728 0.29515 0.00639 0.00456 -0.06967 23 11 H 1S 0.11080 0.31075 -0.01455 -0.02073 0.16610 24 12 C 1S -0.14339 0.07221 0.00634 0.02408 -0.24205 25 1PX 0.05795 0.29680 0.00662 0.00119 -0.07252 26 1PY 0.56917 0.06179 -0.03695 0.01738 -0.15055 27 1PZ 0.04745 0.29520 -0.00628 0.00461 -0.06973 28 13 C 1S -0.03958 -0.14404 0.02909 -0.01877 0.14542 29 1PX 0.13036 0.22036 -0.00100 0.00926 -0.10990 30 1PY 0.22577 0.08891 0.00211 0.03997 -0.40388 31 1PZ 0.02707 0.31195 0.00547 -0.01829 0.07989 32 14 H 1S -0.11073 0.31075 0.01447 -0.02082 0.16610 33 15 H 1S -0.24692 0.04563 -0.02668 -0.02816 0.29820 34 16 H 1S 0.07518 -0.20593 -0.01940 0.03869 -0.28611 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.00710 0.08900 0.09926 -0.47071 0.02681 2 1PX 0.01920 0.03852 0.02239 -0.13197 -0.00493 3 1PY 0.00764 0.02375 -0.06794 -0.03099 0.04021 4 1PZ -0.00274 0.01453 -0.01957 -0.06237 -0.02916 5 2 C 1S -0.00716 -0.08902 0.09919 0.47086 -0.02668 6 1PX -0.01919 -0.03849 0.02260 0.13195 0.00504 7 1PY 0.00764 0.02383 0.06792 -0.03116 0.04030 8 1PZ 0.00278 -0.01452 -0.01959 0.06226 0.02913 9 3 H 1S -0.00311 -0.07167 -0.07822 0.40767 0.02321 10 4 H 1S -0.00436 -0.03597 -0.10358 0.25293 -0.01889 11 5 H 1S 0.00445 0.03598 -0.10351 -0.25314 0.01878 12 6 H 1S 0.00312 0.07170 -0.07825 -0.40776 -0.02334 13 7 C 1S 0.21336 0.16670 0.39964 -0.00835 0.18664 14 1PX -0.23200 0.01951 0.04569 0.01071 0.05053 15 1PY 0.03915 0.11585 -0.14262 0.01541 -0.36976 16 1PZ -0.34140 0.15113 0.14476 -0.01123 -0.00760 17 8 H 1S -0.14845 0.00157 -0.38431 0.00021 -0.43421 18 9 H 1S 0.20143 -0.31403 -0.32122 -0.00301 -0.02491 19 10 C 1S -0.35225 -0.34028 -0.00647 -0.07390 0.15167 20 1PX -0.24866 0.13160 -0.05824 0.04259 0.07894 21 1PY 0.03151 -0.05548 0.03315 0.00472 0.28413 22 1PZ -0.17396 0.15570 -0.08046 0.07042 0.10153 23 11 H 1S 0.04818 0.39985 -0.05163 0.11438 0.10990 24 12 C 1S 0.35228 0.34019 -0.00603 0.07372 -0.15110 25 1PX 0.24863 -0.13169 -0.05836 -0.04251 -0.07835 26 1PY 0.03086 -0.05516 -0.03319 0.00471 0.28479 27 1PZ 0.17385 -0.15562 -0.08057 -0.07035 -0.10176 28 13 C 1S -0.21340 -0.16696 0.39966 0.00831 -0.18658 29 1PX 0.23204 -0.01925 0.04609 -0.01079 -0.05122 30 1PY 0.03834 0.11582 0.14276 0.01543 -0.36975 31 1PZ 0.34135 -0.15128 0.14483 0.01113 0.00799 32 14 H 1S -0.04835 -0.39970 -0.05194 -0.11413 -0.11069 33 15 H 1S 0.14859 -0.00130 -0.38456 -0.00016 0.43429 34 16 H 1S -0.20138 0.31429 -0.32115 0.00311 0.02446 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S -0.04502 -0.10840 -0.35901 0.06497 2 1PX -0.00372 0.16386 -0.05234 -0.01036 3 1PY 0.03327 -0.00473 0.27304 -0.01633 4 1PZ 0.00743 0.45134 0.04636 0.00110 5 2 C 1S -0.04523 0.10675 -0.35938 -0.06459 6 1PX -0.00383 -0.16415 -0.05216 0.01038 7 1PY -0.03322 -0.00579 -0.27282 -0.01606 8 1PZ 0.00751 -0.45099 0.04863 -0.00114 9 3 H 1S 0.04082 -0.27036 0.33210 -0.05614 10 4 H 1S 0.04560 0.42723 0.37328 -0.05689 11 5 H 1S 0.04576 -0.42541 0.37518 0.05651 12 6 H 1S 0.04093 0.27179 0.33068 0.05576 13 7 C 1S 0.09260 -0.00090 0.10154 -0.31179 14 1PX -0.12682 0.00472 0.04624 -0.02367 15 1PY -0.14338 -0.02438 0.01125 -0.08960 16 1PZ -0.22877 -0.01029 0.05692 -0.17367 17 8 H 1S -0.19960 -0.02456 -0.06151 0.10425 18 9 H 1S 0.17202 0.01565 -0.12826 0.38453 19 10 C 1S -0.29804 0.01268 0.01753 -0.06276 20 1PX 0.06842 0.01025 -0.03843 0.19809 21 1PY 0.24361 0.02366 -0.01497 0.05179 22 1PZ 0.12825 0.01393 -0.02852 0.26130 23 11 H 1S 0.39641 0.01082 -0.05119 0.28378 24 12 C 1S -0.29834 -0.01260 0.01770 0.06276 25 1PX 0.06774 -0.01037 -0.03865 -0.19788 26 1PY -0.24328 0.02374 0.01502 0.05235 27 1PZ 0.12816 -0.01406 -0.02883 -0.26123 28 13 C 1S 0.09223 0.00144 0.10191 0.31155 29 1PX -0.12645 -0.00456 0.04622 0.02333 30 1PY 0.14308 -0.02437 -0.01134 -0.08965 31 1PZ -0.22864 0.01056 0.05701 0.17353 32 14 H 1S 0.39636 -0.01104 -0.05158 -0.28372 33 15 H 1S -0.19877 0.02418 -0.06178 -0.10414 34 16 H 1S 0.17197 -0.01627 -0.12856 -0.38423 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.01106 1.02283 3 1PY -0.05839 -0.00965 1.02278 4 1PZ -0.00606 0.03901 0.00812 1.11573 5 2 C 1S 0.30557 -0.07343 0.49441 0.03018 1.11901 6 1PX -0.07450 0.66170 0.05022 -0.22464 0.01118 7 1PY -0.49424 -0.05333 -0.64642 0.02051 0.05836 8 1PZ 0.03036 -0.22478 -0.01967 0.19351 -0.00608 9 3 H 1S 0.55474 0.38325 -0.39892 0.59534 -0.00971 10 4 H 1S 0.55446 -0.14475 -0.39650 -0.69503 -0.00745 11 5 H 1S -0.00744 0.01683 -0.01204 0.00265 0.55444 12 6 H 1S -0.00971 0.01902 -0.01503 -0.01896 0.55473 13 7 C 1S 0.01370 -0.13451 -0.01925 0.04799 -0.00427 14 1PX 0.10900 -0.40006 -0.08529 0.17378 0.00868 15 1PY 0.04810 -0.14861 -0.01704 0.05772 -0.00409 16 1PZ -0.06668 0.22204 0.04962 -0.09424 -0.01255 17 8 H 1S -0.00498 0.00257 -0.00106 -0.00025 0.00903 18 9 H 1S 0.00532 -0.02227 0.00137 0.01238 -0.00851 19 10 C 1S -0.00181 0.00221 0.00068 0.00571 -0.00625 20 1PX -0.02102 -0.00764 0.02390 -0.00272 -0.03933 21 1PY -0.00426 0.00051 0.00596 -0.00784 -0.00574 22 1PZ 0.02367 0.01318 -0.02097 0.00323 0.02948 23 11 H 1S 0.00421 -0.02531 -0.00139 0.00860 0.00346 24 12 C 1S -0.00624 0.01330 0.00011 -0.00548 -0.00181 25 1PX -0.03932 0.21624 0.02903 -0.08626 -0.02101 26 1PY 0.00584 -0.02350 -0.00579 0.01120 0.00432 27 1PZ 0.02948 -0.17264 -0.02440 0.06741 0.02367 28 13 C 1S -0.00427 0.03245 0.00088 -0.01398 0.01374 29 1PX 0.00869 0.00860 -0.02249 -0.00304 0.10896 30 1PY 0.00407 -0.00736 0.01022 0.00281 -0.04840 31 1PZ -0.01255 0.01819 0.01453 -0.00978 -0.06672 32 14 H 1S 0.00346 -0.00330 -0.00006 0.00160 0.00421 33 15 H 1S 0.00903 0.00547 0.01366 -0.00215 -0.00498 34 16 H 1S -0.00851 0.05385 0.00727 -0.01923 0.00531 6 7 8 9 10 6 1PX 1.02286 7 1PY 0.00966 1.02273 8 1PZ 0.03901 -0.00818 1.11571 9 3 H 1S 0.01901 0.01498 -0.01896 0.86255 10 4 H 1S 0.01685 0.01201 0.00264 -0.01060 0.85614 11 5 H 1S -0.14393 0.39655 -0.69520 0.07692 -0.02616 12 6 H 1S 0.38437 0.39826 0.59505 -0.02605 0.07691 13 7 C 1S 0.03245 -0.00096 -0.01398 -0.00044 0.00667 14 1PX 0.00873 0.02250 -0.00304 0.02489 0.01392 15 1PY 0.00740 0.01014 -0.00282 0.00036 0.00270 16 1PZ 0.01816 -0.01458 -0.00980 -0.01253 -0.01081 17 8 H 1S 0.00540 -0.01367 -0.00213 0.00681 0.00620 18 9 H 1S 0.05383 -0.00741 -0.01925 0.00612 0.00103 19 10 C 1S 0.01329 -0.00014 -0.00548 0.00801 0.00072 20 1PX 0.21608 -0.02959 -0.08628 -0.03159 -0.02825 21 1PY 0.02292 -0.00577 -0.01098 -0.00791 -0.00426 22 1PZ -0.17247 0.02484 0.06740 0.03350 0.02080 23 11 H 1S -0.00329 0.00007 0.00160 0.00014 0.00669 24 12 C 1S 0.00221 -0.00068 0.00572 0.00203 0.00161 25 1PX -0.00773 -0.02386 -0.00272 0.00864 0.00247 26 1PY -0.00046 0.00602 0.00785 -0.00213 0.00098 27 1PZ 0.01325 0.02094 0.00325 -0.00719 -0.00104 28 13 C 1S -0.13452 0.01960 0.04807 0.00896 0.00883 29 1PX -0.39945 0.08626 0.17378 0.03434 0.03340 30 1PY 0.14952 -0.01762 -0.05820 -0.01420 -0.01346 31 1PZ 0.22195 -0.05019 -0.09430 -0.02078 -0.01842 32 14 H 1S -0.02530 0.00145 0.00861 0.00247 0.00308 33 15 H 1S 0.00255 0.00106 -0.00025 -0.00197 -0.00233 34 16 H 1S -0.02223 -0.00133 0.01235 0.00585 0.00253 11 12 13 14 15 11 5 H 1S 0.85615 12 6 H 1S -0.01059 0.86255 13 7 C 1S 0.00881 0.00897 1.12397 14 1PX 0.03340 0.03444 0.03115 0.98522 15 1PY 0.01336 0.01414 -0.03054 0.00306 1.08811 16 1PZ -0.01841 -0.02081 0.03544 0.02443 0.04790 17 8 H 1S -0.00233 -0.00197 0.55287 0.07176 -0.80681 18 9 H 1S 0.00253 0.00585 0.55217 0.24729 0.30613 19 10 C 1S 0.00161 0.00204 0.29854 -0.33369 0.25658 20 1PX 0.00247 0.00865 0.36378 0.19722 0.34385 21 1PY -0.00099 0.00211 -0.23934 0.30632 -0.06740 22 1PZ -0.00104 -0.00719 0.25174 -0.62748 0.12851 23 11 H 1S 0.00308 0.00247 -0.01270 0.01419 -0.00704 24 12 C 1S 0.00072 0.00802 -0.00276 0.00240 -0.01311 25 1PX -0.02822 -0.03162 0.00710 0.00220 0.01878 26 1PY 0.00432 0.00799 0.00747 -0.02564 0.01554 27 1PZ 0.02077 0.03355 -0.01580 0.02079 -0.00117 28 13 C 1S 0.00666 -0.00043 -0.03375 -0.04143 -0.02941 29 1PX 0.01387 0.02491 -0.04133 -0.22928 -0.07192 30 1PY -0.00273 -0.00043 0.02950 0.07256 0.02696 31 1PZ -0.01079 -0.01253 0.01850 0.12801 0.04443 32 14 H 1S 0.00670 0.00015 0.03982 -0.05908 0.02676 33 15 H 1S 0.00618 0.00681 0.01343 0.01324 0.00994 34 16 H 1S 0.00106 0.00608 0.00452 0.00088 0.01641 16 17 18 19 20 16 1PZ 1.07119 17 8 H 1S -0.10572 0.86534 18 9 H 1S 0.70770 -0.00634 0.85079 19 10 C 1S -0.27032 -0.01343 0.00167 1.10056 20 1PX -0.51638 -0.01603 -0.02992 -0.05282 1.00961 21 1PY 0.18141 0.00254 0.00611 -0.02892 0.02691 22 1PZ 0.07700 -0.00267 0.00068 -0.03461 0.00528 23 11 H 1S 0.02011 -0.01991 0.07759 0.56720 -0.42605 24 12 C 1S -0.00891 0.04892 -0.01653 0.28490 -0.01594 25 1PX 0.01478 -0.00318 0.03884 -0.01722 0.36975 26 1PY -0.00071 -0.06704 0.01703 -0.48755 0.01226 27 1PZ -0.01490 0.00972 -0.03440 0.03085 -0.24240 28 13 C 1S 0.01851 0.01342 0.00452 -0.00277 0.00708 29 1PX 0.12791 0.01320 0.00083 0.00243 0.00222 30 1PY -0.04474 -0.00997 -0.01640 0.01311 -0.01874 31 1PZ -0.11510 -0.00218 0.00242 -0.00890 0.01476 32 14 H 1S -0.02000 -0.01274 0.00759 -0.01954 0.00764 33 15 H 1S -0.00218 0.00219 0.00060 0.04892 -0.00298 34 16 H 1S 0.00242 0.00059 0.04883 -0.01653 0.03879 21 22 23 24 25 21 1PY 0.99300 22 1PZ 0.02303 1.05068 23 11 H 1S -0.37946 -0.56413 0.86250 24 12 C 1S 0.48759 0.03093 -0.01954 1.10057 25 1PX -0.01491 -0.24245 0.00768 -0.05275 1.00950 26 1PY -0.64804 -0.01628 0.01994 0.02906 -0.02695 27 1PZ 0.01677 0.31149 -0.01000 -0.03460 0.00519 28 13 C 1S -0.00749 -0.01580 0.03982 0.29853 0.36444 29 1PX 0.02567 0.02079 -0.05915 -0.33437 0.19548 30 1PY 0.01551 0.00111 -0.02660 -0.25563 -0.34443 31 1PZ 0.00067 -0.01487 -0.02001 -0.27037 -0.51687 32 14 H 1S -0.01996 -0.01001 -0.01510 0.56721 -0.42502 33 15 H 1S 0.06705 0.00971 -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 0.99316 27 1PZ -0.02305 1.05071 28 13 C 1S 0.23833 0.25175 1.12397 29 1PX -0.30692 -0.62785 0.03122 0.98515 30 1PY -0.06562 -0.12689 0.03044 -0.00280 1.08814 31 1PZ -0.18008 0.07687 0.03545 0.02434 -0.04796 32 14 H 1S 0.38067 -0.56408 -0.01270 0.01420 0.00700 33 15 H 1S -0.00250 -0.00266 0.55287 0.07383 0.80665 34 16 H 1S -0.00603 0.00069 0.55216 0.24639 -0.30692 31 32 33 34 31 1PZ 1.07113 32 14 H 1S 0.02011 0.86249 33 15 H 1S -0.10552 -0.01991 0.86534 34 16 H 1S 0.70768 0.07758 -0.00635 0.85080 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.00000 1.02283 3 1PY 0.00000 0.00000 1.02278 4 1PZ 0.00000 0.00000 0.00000 1.11573 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11901 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PX 1.02286 7 1PY 0.00000 1.02273 8 1PZ 0.00000 0.00000 1.11571 9 3 H 1S 0.00000 0.00000 0.00000 0.86255 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85614 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 0.85615 12 6 H 1S 0.00000 0.86255 13 7 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98522 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08811 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1.07119 17 8 H 1S 0.00000 0.86534 18 9 H 1S 0.00000 0.00000 0.85079 19 10 C 1S 0.00000 0.00000 0.00000 1.10056 20 1PX 0.00000 0.00000 0.00000 0.00000 1.00961 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 0.99300 22 1PZ 0.00000 1.05068 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 1.00950 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 0.99316 27 1PZ 0.00000 1.05071 28 13 C 1S 0.00000 0.00000 1.12397 29 1PX 0.00000 0.00000 0.00000 0.98515 30 1PY 0.00000 0.00000 0.00000 0.00000 1.08814 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PZ 1.07113 32 14 H 1S 0.00000 0.86249 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 1.02283 3 1PY 1.02278 4 1PZ 1.11573 5 2 C 1S 1.11901 6 1PX 1.02286 7 1PY 1.02273 8 1PZ 1.11571 9 3 H 1S 0.86255 10 4 H 1S 0.85614 11 5 H 1S 0.85615 12 6 H 1S 0.86255 13 7 C 1S 1.12397 14 1PX 0.98522 15 1PY 1.08811 16 1PZ 1.07119 17 8 H 1S 0.86534 18 9 H 1S 0.85079 19 10 C 1S 1.10056 20 1PX 1.00961 21 1PY 0.99300 22 1PZ 1.05068 23 11 H 1S 0.86250 24 12 C 1S 1.10057 25 1PX 1.00950 26 1PY 0.99316 27 1PZ 1.05071 28 13 C 1S 1.12397 29 1PX 0.98515 30 1PY 1.08814 31 1PZ 1.07113 32 14 H 1S 0.86249 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 4.280345 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280317 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862555 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856136 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856145 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 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 H 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 4.268496 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865335 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850787 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153861 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862500 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153939 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 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 C 4.268405 0.000000 0.000000 0.000000 14 H 0.000000 0.862494 0.000000 0.000000 15 H 0.000000 0.000000 0.865343 0.000000 16 H 0.000000 0.000000 0.000000 0.850798 Mulliken charges: 1 1 C -0.280345 2 C -0.280317 3 H 0.137445 4 H 0.143864 5 H 0.143855 6 H 0.137454 7 C -0.268496 8 H 0.134665 9 H 0.149213 10 C -0.153861 11 H 0.137500 12 C -0.153939 13 C -0.268405 14 H 0.137506 15 H 0.134657 16 H 0.149202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000965 2 C 0.000992 7 C 0.015382 10 C -0.016361 12 C -0.016432 13 C 0.015454 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0004 Z= 0.1477 Tot= 0.5518 N-N= 1.440467799483D+02 E-N=-2.461435347639D+02 KE=-2.102705296307D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057659 -1.075205 2 O -0.952670 -0.971433 3 O -0.926215 -0.941259 4 O -0.805963 -0.818323 5 O -0.751847 -0.777570 6 O -0.656492 -0.680201 7 O -0.619263 -0.613090 8 O -0.588261 -0.586493 9 O -0.530478 -0.499584 10 O -0.512342 -0.489804 11 O -0.501746 -0.505152 12 O -0.462283 -0.453816 13 O -0.461052 -0.480592 14 O -0.440223 -0.447711 15 O -0.429251 -0.457705 16 O -0.327549 -0.360858 17 O -0.325332 -0.354730 18 V 0.017319 -0.260070 19 V 0.030664 -0.254564 20 V 0.098260 -0.218327 21 V 0.184946 -0.168039 22 V 0.193657 -0.188133 23 V 0.209695 -0.151706 24 V 0.210098 -0.237062 25 V 0.216292 -0.211600 26 V 0.218227 -0.178894 27 V 0.224917 -0.243701 28 V 0.229012 -0.244548 29 V 0.234953 -0.245861 30 V 0.238251 -0.189015 31 V 0.239727 -0.207083 32 V 0.244455 -0.201744 33 V 0.244614 -0.228606 34 V 0.249276 -0.209642 Total kinetic energy from orbitals=-2.102705296307D+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 0.000004094 0.000014274 -0.000008782 2 6 -0.000001810 -0.000020911 0.000002407 3 1 0.000006417 -0.000000893 -0.000004289 4 1 0.000001204 -0.000001089 0.000000204 5 1 0.000002828 0.000000233 0.000000071 6 1 -0.000001114 -0.000001050 -0.000000765 7 6 -0.000008279 0.000005067 -0.000001420 8 1 0.000001496 0.000000377 -0.000000273 9 1 -0.000008102 -0.000000680 0.000008306 10 6 0.000009843 -0.000005726 0.000001312 11 1 -0.000000190 -0.000000357 0.000000501 12 6 0.000011213 0.000010273 0.000008094 13 6 -0.000010228 -0.000000743 -0.000004515 14 1 -0.000001087 0.000000658 0.000001544 15 1 -0.000004564 0.000000269 -0.000000870 16 1 -0.000001721 0.000000297 -0.000001525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020911 RMS 0.000005840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016610 RMS 0.000003791 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 0.04518 0.04746 0.05045 0.05306 Eigenvalues --- 0.05372 0.06260 0.06891 0.07032 0.07580 Eigenvalues --- 0.07951 0.08080 0.08448 0.08710 0.08853 Eigenvalues --- 0.09013 0.10098 0.11223 0.15683 0.15818 Eigenvalues --- 0.19779 0.20033 0.20972 0.34851 0.34851 Eigenvalues --- 0.35330 0.35332 0.35595 0.35596 0.35658 Eigenvalues --- 0.35659 0.35763 0.35764 0.40884 0.45191 Eigenvalues --- 0.46880 0.49031 RFO step: Lambda= 0.00000000D+00 EMin= 9.22999224D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61116 -0.00001 0.00000 -0.00003 -0.00003 2.61113 R2 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 R3 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R4 3.99658 0.00001 0.00000 0.00011 0.00011 3.99669 R5 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R6 2.04620 0.00000 0.00000 0.00000 0.00000 2.04620 R7 3.99597 0.00001 0.00000 0.00011 0.00011 3.99608 R8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R9 2.05139 0.00000 0.00000 0.00001 0.00001 2.05140 R10 2.60737 -0.00001 0.00000 -0.00002 -0.00002 2.60735 R11 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R12 2.66661 0.00000 0.00000 0.00001 0.00001 2.66662 R13 2.60741 -0.00002 0.00000 -0.00003 -0.00003 2.60738 R14 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R15 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R16 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05142 A1 2.11013 0.00000 0.00000 0.00000 0.00000 2.11014 A2 2.10575 0.00000 0.00000 0.00001 0.00001 2.10576 A3 1.91798 -0.00001 0.00000 -0.00004 -0.00004 1.91795 A4 1.99331 0.00000 0.00000 -0.00002 -0.00002 1.99329 A5 1.56392 0.00000 0.00000 0.00005 0.00005 1.56397 A6 1.57188 0.00000 0.00000 0.00003 0.00003 1.57190 A7 2.10572 0.00000 0.00000 0.00000 0.00000 2.10571 A8 2.11013 0.00000 0.00000 0.00000 0.00000 2.11012 A9 1.91781 0.00001 0.00000 0.00003 0.00003 1.91783 A10 1.99325 0.00000 0.00000 -0.00001 -0.00001 1.99324 A11 1.57225 0.00000 0.00000 -0.00001 -0.00001 1.57225 A12 1.56400 0.00000 0.00000 0.00001 0.00001 1.56401 A13 1.78145 0.00000 0.00000 -0.00002 -0.00002 1.78142 A14 1.52501 0.00001 0.00000 0.00011 0.00011 1.52512 A15 1.74407 -0.00001 0.00000 -0.00004 -0.00004 1.74403 A16 1.97864 0.00000 0.00000 0.00000 0.00000 1.97863 A17 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A18 2.12525 0.00000 0.00000 -0.00002 -0.00002 2.12524 A19 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A20 2.10685 0.00000 0.00000 0.00000 0.00000 2.10686 A21 2.06544 0.00000 0.00000 0.00000 0.00000 2.06545 A22 2.10683 0.00000 0.00000 0.00001 0.00001 2.10683 A23 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A24 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09685 A25 1.74408 -0.00001 0.00000 -0.00002 -0.00002 1.74406 A26 1.78122 0.00001 0.00000 0.00004 0.00004 1.78127 A27 1.52548 0.00000 0.00000 0.00001 0.00001 1.52549 A28 2.11115 0.00000 0.00000 -0.00002 -0.00002 2.11113 A29 2.12518 0.00000 0.00000 0.00000 0.00000 2.12518 A30 1.97860 0.00000 0.00000 0.00001 0.00001 1.97861 D1 2.71467 0.00000 0.00000 -0.00010 -0.00010 2.71457 D2 0.00044 0.00000 0.00000 -0.00006 -0.00006 0.00038 D3 -1.77991 0.00000 0.00000 -0.00009 -0.00009 -1.78000 D4 0.00013 0.00000 0.00000 -0.00005 -0.00005 0.00008 D5 -2.71410 0.00000 0.00000 -0.00001 -0.00001 -2.71411 D6 1.78873 0.00000 0.00000 -0.00004 -0.00004 1.78869 D7 -1.78814 0.00000 0.00000 -0.00006 -0.00006 -1.78820 D8 1.78082 0.00000 0.00000 -0.00002 -0.00002 1.78080 D9 0.00046 0.00000 0.00000 -0.00005 -0.00005 0.00041 D10 3.08747 0.00000 0.00000 0.00004 0.00004 3.08751 D11 -1.21752 0.00000 0.00000 0.00006 0.00006 -1.21746 D12 0.90837 0.00000 0.00000 0.00006 0.00006 0.90843 D13 -1.05011 0.00000 0.00000 0.00006 0.00006 -1.05005 D14 0.92809 0.00000 0.00000 0.00008 0.00008 0.92817 D15 3.05398 0.00000 0.00000 0.00008 0.00008 3.05406 D16 0.94321 0.00000 0.00000 0.00003 0.00003 0.94324 D17 2.92140 0.00000 0.00000 0.00006 0.00006 2.92146 D18 -1.23589 0.00000 0.00000 0.00006 0.00006 -1.23583 D19 -0.90921 0.00000 0.00000 0.00004 0.00004 -0.90917 D20 -3.08825 0.00000 0.00000 0.00005 0.00005 -3.08819 D21 1.21670 0.00000 0.00000 0.00004 0.00004 1.21673 D22 1.23513 0.00000 0.00000 0.00004 0.00004 1.23517 D23 -0.94391 0.00000 0.00000 0.00005 0.00005 -0.94385 D24 -2.92215 0.00000 0.00000 0.00004 0.00004 -2.92211 D25 -3.05481 0.00000 0.00000 0.00003 0.00003 -3.05478 D26 1.04934 0.00000 0.00000 0.00005 0.00005 1.04939 D27 -0.92890 0.00000 0.00000 0.00003 0.00003 -0.92887 D28 1.91895 0.00000 0.00000 -0.00003 -0.00003 1.91892 D29 -1.04045 -0.00001 0.00000 -0.00008 -0.00008 -1.04053 D30 -0.01212 0.00000 0.00000 0.00002 0.00002 -0.01211 D31 -2.97152 0.00000 0.00000 -0.00002 -0.00002 -2.97155 D32 -2.73968 0.00001 0.00000 0.00007 0.00007 -2.73961 D33 0.58410 0.00000 0.00000 0.00003 0.00003 0.58413 D34 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D35 2.96256 0.00000 0.00000 0.00006 0.00006 2.96262 D36 -2.96262 0.00000 0.00000 0.00001 0.00001 -2.96262 D37 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D38 1.04084 0.00000 0.00000 -0.00003 -0.00003 1.04082 D39 2.97166 0.00000 0.00000 0.00001 0.00001 2.97166 D40 -0.58427 0.00000 0.00000 -0.00002 -0.00002 -0.58429 D41 -1.91852 0.00000 0.00000 -0.00004 -0.00004 -1.91856 D42 0.01229 0.00000 0.00000 -0.00001 -0.00001 0.01228 D43 2.73955 0.00000 0.00000 -0.00003 -0.00003 2.73952 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000194 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-4.318094D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0833 -DE/DX = 0.0 ! ! R4 R(1,7) 2.1149 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0833 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0828 -DE/DX = 0.0 ! ! R7 R(2,13) 2.1146 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0855 -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) 1.3798 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0897 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0819 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.9018 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6507 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8924 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.2085 -DE/DX = 0.0 ! ! A5 A(3,1,7) 89.6059 -DE/DX = 0.0 ! ! A6 A(4,1,7) 90.0619 -DE/DX = 0.0 ! ! A7 A(1,2,5) 120.6486 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.9014 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.8822 -DE/DX = 0.0 ! ! A10 A(5,2,6) 114.2048 -DE/DX = 0.0 ! ! A11 A(5,2,13) 90.0834 -DE/DX = 0.0 ! ! A12 A(6,2,13) 89.6107 -DE/DX = 0.0 ! ! A13 A(1,7,8) 102.0693 -DE/DX = 0.0 ! ! A14 A(1,7,9) 87.3767 -DE/DX = 0.0 ! ! A15 A(1,7,10) 99.9276 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.3675 -DE/DX = 0.0 ! ! A17 A(8,7,10) 120.959 -DE/DX = 0.0 ! ! A18 A(9,7,10) 121.7681 -DE/DX = 0.0 ! ! A19 A(7,10,11) 120.1409 -DE/DX = 0.0 ! ! A20 A(7,10,12) 120.7137 -DE/DX = 0.0 ! ! A21 A(11,10,12) 118.3412 -DE/DX = 0.0 ! ! A22 A(10,12,13) 120.7122 -DE/DX = 0.0 ! ! A23 A(10,12,14) 118.342 -DE/DX = 0.0 ! ! A24 A(13,12,14) 120.1413 -DE/DX = 0.0 ! ! A25 A(2,13,12) 99.9283 -DE/DX = 0.0 ! ! A26 A(2,13,15) 102.0567 -DE/DX = 0.0 ! ! A27 A(2,13,16) 87.4037 -DE/DX = 0.0 ! ! A28 A(12,13,15) 120.9597 -DE/DX = 0.0 ! ! A29 A(12,13,16) 121.764 -DE/DX = 0.0 ! ! A30 A(15,13,16) 113.3652 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 155.5391 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0255 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -101.9814 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 0.0074 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -155.5062 -DE/DX = 0.0 ! ! D6 D(4,1,2,13) 102.4869 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -102.4528 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 102.0335 -DE/DX = 0.0 ! ! D9 D(7,1,2,13) 0.0266 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 176.8988 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -69.759 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) 52.0458 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -60.1667 -DE/DX = 0.0 ! ! D14 D(3,1,7,9) 53.1754 -DE/DX = 0.0 ! ! D15 D(3,1,7,10) 174.9802 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) 54.042 -DE/DX = 0.0 ! ! D17 D(4,1,7,9) 167.3841 -DE/DX = 0.0 ! ! D18 D(4,1,7,10) -70.8111 -DE/DX = 0.0 ! ! D19 D(1,2,13,12) -52.0939 -DE/DX = 0.0 ! ! D20 D(1,2,13,15) -176.9434 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) 69.7115 -DE/DX = 0.0 ! ! D22 D(5,2,13,12) 70.7676 -DE/DX = 0.0 ! ! D23 D(5,2,13,15) -54.0819 -DE/DX = 0.0 ! ! D24 D(5,2,13,16) -167.427 -DE/DX = 0.0 ! ! D25 D(6,2,13,12) -175.0277 -DE/DX = 0.0 ! ! D26 D(6,2,13,15) 60.1228 -DE/DX = 0.0 ! ! D27 D(6,2,13,16) -53.2222 -DE/DX = 0.0 ! ! D28 D(1,7,10,11) 109.9478 -DE/DX = 0.0 ! ! D29 D(1,7,10,12) -59.6134 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) -0.6946 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) -170.2558 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -156.9722 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) 33.4666 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) -0.0007 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) 169.7424 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) -169.7458 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) -0.0027 -DE/DX = 0.0 ! ! D38 D(10,12,13,2) 59.6358 -DE/DX = 0.0 ! ! D39 D(10,12,13,15) 170.2633 -DE/DX = 0.0 ! ! D40 D(10,12,13,16) -33.476 -DE/DX = 0.0 ! ! D41 D(14,12,13,2) -109.9233 -DE/DX = 0.0 ! ! D42 D(14,12,13,15) 0.7042 -DE/DX = 0.0 ! ! D43 D(14,12,13,16) 156.9648 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308005 1.241926 0.000000 2 6 0 -2.306425 2.623690 -0.000263 3 1 0 -1.781340 0.685383 0.765061 4 1 0 -2.472251 0.689657 -0.917395 5 1 0 -2.469532 3.175955 -0.917875 6 1 0 -1.778140 3.179318 0.764364 7 6 0 -4.145204 0.524567 0.763468 8 1 0 -4.032899 -0.545974 0.654496 9 1 0 -3.828988 0.894083 1.733971 10 6 0 -5.024911 1.230498 -0.031208 11 1 0 -5.611826 0.714039 -0.790276 12 6 0 -5.023049 2.641605 -0.031101 13 6 0 -4.141463 3.345073 0.763718 14 1 0 -5.608556 3.159737 -0.790110 15 1 0 -4.026390 4.415354 0.655019 16 1 0 -3.826397 2.974557 1.734236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381765 0.000000 3 H 1.082790 2.149062 0.000000 4 H 1.083324 2.146884 1.818800 0.000000 5 H 2.146871 1.083334 3.083639 2.486300 0.000000 6 H 2.149069 1.082803 2.493937 3.083588 1.818780 7 C 2.114897 2.893218 2.369328 2.377252 3.558743 8 H 2.569088 3.668268 2.568654 2.536385 4.332346 9 H 2.332604 2.883974 2.274908 2.985342 3.753312 10 C 2.717109 3.054850 3.384073 2.755705 3.331808 11 H 3.437795 3.898277 4.134310 3.142242 3.993911 12 C 3.054756 2.716858 3.869025 3.331995 2.755421 13 C 2.892760 2.114574 3.555859 3.558601 2.377332 14 H 3.898193 3.437335 4.815451 3.994234 3.141665 15 H 3.667771 2.568605 4.354887 4.332280 2.536516 16 H 2.883591 2.332790 3.218987 3.753082 2.985856 6 7 8 9 10 6 H 0.000000 7 C 3.556782 0.000000 8 H 4.355894 1.081917 0.000000 9 H 3.220002 1.085546 1.811245 0.000000 10 C 3.869413 1.379758 2.147121 2.158533 0.000000 11 H 4.815771 2.144994 2.483548 3.095602 1.089671 12 C 3.383982 2.425655 3.407506 2.755920 1.411108 13 C 2.369129 2.820508 3.894093 2.654502 2.425658 14 H 4.133867 3.391036 4.278069 3.830279 2.153726 15 H 2.567950 3.894111 4.961332 3.688151 3.407530 16 H 2.275508 2.654521 3.688173 2.080476 2.755897 11 12 13 14 15 11 H 0.000000 12 C 2.153721 0.000000 13 C 3.391048 1.379782 0.000000 14 H 2.445700 1.089667 2.145016 0.000000 15 H 4.278109 2.147155 1.081924 2.483590 0.000000 16 H 3.830256 2.158529 1.085566 3.095594 1.811243 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 1.455705 -0.692557 -0.253895 2 6 0 1.457285 0.689207 -0.254158 3 1 0 1.982371 -1.249100 0.511166 4 1 0 1.291460 -1.244826 -1.171290 5 1 0 1.294177 1.241472 -1.171770 6 1 0 1.985569 1.244835 0.510469 7 6 0 -0.381493 -1.409917 0.509573 8 1 0 -0.269188 -2.480458 0.400601 9 1 0 -0.065277 -1.040401 1.480076 10 6 0 -1.261201 -0.703987 -0.285103 11 1 0 -1.848115 -1.220446 -1.044171 12 6 0 -1.259339 0.707120 -0.284996 13 6 0 -0.377754 1.410589 0.509823 14 1 0 -1.844847 1.225252 -1.044005 15 1 0 -0.262681 2.480870 0.401124 16 1 0 -0.062687 1.040073 1.480341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992120 3.8660959 2.4555978 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C6H10|CMC314|17-Oct-2016| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||Title Card Required||0,1|C,-2.30800481,1.24192633,0.|C,-2.3064 2481,2.62369033,-0.000263|H,-1.78133981,0.68538333,0.765061|H,-2.47225 081,0.68965733,-0.917395|H,-2.46953181,3.17595533,-0.917875|H,-1.77813 981,3.17931833,0.764364|C,-4.14520381,0.52456733,0.763468|H,-4.0328988 1,-0.54597367,0.654496|H,-3.82898781,0.89408333,1.733971|C,-5.02491081 ,1.23049833,-0.031208|H,-5.61182581,0.71403933,-0.790276|C,-5.02304881 ,2.64160533,-0.031101|C,-4.14146281,3.34507333,0.763718|H,-5.60855581, 3.15973733,-0.79011|H,-4.02638981,4.41535433,0.655019|H,-3.82639681,2. 97455733,1.734236||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMS D=2.479e-009|RMSF=5.840e-006|Dipole=0.2091843,-0.0001446,0.0581257|PG= C01 [X(C6H10)]||@ IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 17 16:20:03 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\TS CompLab\131016 exercise 1\opt of reactants TS3 to logg.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.30800481,1.24192633,0. C,0,-2.30642481,2.62369033,-0.000263 H,0,-1.78133981,0.68538333,0.765061 H,0,-2.47225081,0.68965733,-0.917395 H,0,-2.46953181,3.17595533,-0.917875 H,0,-1.77813981,3.17931833,0.764364 C,0,-4.14520381,0.52456733,0.763468 H,0,-4.03289881,-0.54597367,0.654496 H,0,-3.82898781,0.89408333,1.733971 C,0,-5.02491081,1.23049833,-0.031208 H,0,-5.61182581,0.71403933,-0.790276 C,0,-5.02304881,2.64160533,-0.031101 C,0,-4.14146281,3.34507333,0.763718 H,0,-5.60855581,3.15973733,-0.79011 H,0,-4.02638981,4.41535433,0.655019 H,0,-3.82639681,2.97455733,1.734236 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0828 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0833 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.1149 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0833 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(2,13) 2.1146 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0819 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0855 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) 1.3798 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.9018 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6507 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.8924 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 114.2085 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 89.6059 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 90.0619 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 120.6486 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 120.9014 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 109.8822 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 114.2048 calculate D2E/DX2 analytically ! ! A11 A(5,2,13) 90.0834 calculate D2E/DX2 analytically ! ! A12 A(6,2,13) 89.6107 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 102.0693 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 87.3767 calculate D2E/DX2 analytically ! ! A15 A(1,7,10) 99.9276 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.3675 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 120.959 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 121.7681 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 120.1409 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 120.7137 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 118.3412 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 120.7122 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 118.342 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 120.1413 calculate D2E/DX2 analytically ! ! A25 A(2,13,12) 99.9283 calculate D2E/DX2 analytically ! ! A26 A(2,13,15) 102.0567 calculate D2E/DX2 analytically ! ! A27 A(2,13,16) 87.4037 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 120.9597 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 121.764 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 113.3652 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 155.5391 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0255 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) -101.9814 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) 0.0074 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) -155.5062 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,13) 102.4869 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,5) -102.4528 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,6) 102.0335 calculate D2E/DX2 analytically ! ! D9 D(7,1,2,13) 0.0266 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 176.8988 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) -69.759 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,10) 52.0458 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,8) -60.1667 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,9) 53.1754 calculate D2E/DX2 analytically ! ! D15 D(3,1,7,10) 174.9802 calculate D2E/DX2 analytically ! ! D16 D(4,1,7,8) 54.042 calculate D2E/DX2 analytically ! ! D17 D(4,1,7,9) 167.3841 calculate D2E/DX2 analytically ! ! D18 D(4,1,7,10) -70.8111 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,12) -52.0939 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,15) -176.9434 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,16) 69.7115 calculate D2E/DX2 analytically ! ! D22 D(5,2,13,12) 70.7676 calculate D2E/DX2 analytically ! ! D23 D(5,2,13,15) -54.0819 calculate D2E/DX2 analytically ! ! D24 D(5,2,13,16) -167.427 calculate D2E/DX2 analytically ! ! D25 D(6,2,13,12) -175.0277 calculate D2E/DX2 analytically ! ! D26 D(6,2,13,15) 60.1228 calculate D2E/DX2 analytically ! ! D27 D(6,2,13,16) -53.2222 calculate D2E/DX2 analytically ! ! D28 D(1,7,10,11) 109.9478 calculate D2E/DX2 analytically ! ! D29 D(1,7,10,12) -59.6134 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) -0.6946 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) -170.2558 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) -156.9722 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) 33.4666 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) -0.0007 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) 169.7424 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) -169.7458 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,14) -0.0027 calculate D2E/DX2 analytically ! ! D38 D(10,12,13,2) 59.6358 calculate D2E/DX2 analytically ! ! D39 D(10,12,13,15) 170.2633 calculate D2E/DX2 analytically ! ! D40 D(10,12,13,16) -33.476 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,2) -109.9233 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,15) 0.7042 calculate D2E/DX2 analytically ! ! D43 D(14,12,13,16) 156.9648 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 -2.308005 1.241926 0.000000 2 6 0 -2.306425 2.623690 -0.000263 3 1 0 -1.781340 0.685383 0.765061 4 1 0 -2.472251 0.689657 -0.917395 5 1 0 -2.469532 3.175955 -0.917875 6 1 0 -1.778140 3.179318 0.764364 7 6 0 -4.145204 0.524567 0.763468 8 1 0 -4.032899 -0.545974 0.654496 9 1 0 -3.828988 0.894083 1.733971 10 6 0 -5.024911 1.230498 -0.031208 11 1 0 -5.611826 0.714039 -0.790276 12 6 0 -5.023049 2.641605 -0.031101 13 6 0 -4.141463 3.345073 0.763718 14 1 0 -5.608556 3.159737 -0.790110 15 1 0 -4.026390 4.415354 0.655019 16 1 0 -3.826397 2.974557 1.734236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381765 0.000000 3 H 1.082790 2.149062 0.000000 4 H 1.083324 2.146884 1.818800 0.000000 5 H 2.146871 1.083334 3.083639 2.486300 0.000000 6 H 2.149069 1.082803 2.493937 3.083588 1.818780 7 C 2.114897 2.893218 2.369328 2.377252 3.558743 8 H 2.569088 3.668268 2.568654 2.536385 4.332346 9 H 2.332604 2.883974 2.274908 2.985342 3.753312 10 C 2.717109 3.054850 3.384073 2.755705 3.331808 11 H 3.437795 3.898277 4.134310 3.142242 3.993911 12 C 3.054756 2.716858 3.869025 3.331995 2.755421 13 C 2.892760 2.114574 3.555859 3.558601 2.377332 14 H 3.898193 3.437335 4.815451 3.994234 3.141665 15 H 3.667771 2.568605 4.354887 4.332280 2.536516 16 H 2.883591 2.332790 3.218987 3.753082 2.985856 6 7 8 9 10 6 H 0.000000 7 C 3.556782 0.000000 8 H 4.355894 1.081917 0.000000 9 H 3.220002 1.085546 1.811245 0.000000 10 C 3.869413 1.379758 2.147121 2.158533 0.000000 11 H 4.815771 2.144994 2.483548 3.095602 1.089671 12 C 3.383982 2.425655 3.407506 2.755920 1.411108 13 C 2.369129 2.820508 3.894093 2.654502 2.425658 14 H 4.133867 3.391036 4.278069 3.830279 2.153726 15 H 2.567950 3.894111 4.961332 3.688151 3.407530 16 H 2.275508 2.654521 3.688173 2.080476 2.755897 11 12 13 14 15 11 H 0.000000 12 C 2.153721 0.000000 13 C 3.391048 1.379782 0.000000 14 H 2.445700 1.089667 2.145016 0.000000 15 H 4.278109 2.147155 1.081924 2.483590 0.000000 16 H 3.830256 2.158529 1.085566 3.095594 1.811243 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 1.455705 -0.692557 -0.253895 2 6 0 1.457285 0.689207 -0.254158 3 1 0 1.982371 -1.249100 0.511166 4 1 0 1.291460 -1.244826 -1.171290 5 1 0 1.294177 1.241472 -1.171770 6 1 0 1.985569 1.244835 0.510469 7 6 0 -0.381493 -1.409917 0.509573 8 1 0 -0.269188 -2.480458 0.400601 9 1 0 -0.065277 -1.040401 1.480076 10 6 0 -1.261201 -0.703987 -0.285103 11 1 0 -1.848115 -1.220446 -1.044171 12 6 0 -1.259339 0.707120 -0.284996 13 6 0 -0.377754 1.410589 0.509823 14 1 0 -1.844847 1.225252 -1.044005 15 1 0 -0.262681 2.480870 0.401124 16 1 0 -0.062687 1.040073 1.480341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992120 3.8660959 2.4555978 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.750884458789 -1.308743570215 -0.479792221914 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 C2 Shell 2 SP 6 bf 5 - 8 2.753868954292 1.302411971519 -0.480289219887 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 H3 Shell 3 S 6 bf 9 - 9 3.746137584811 -2.360456936643 0.965963543038 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 H4 Shell 4 S 6 bf 10 - 10 2.440505008680 -2.352380883071 -2.213417527593 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 H5 Shell 5 S 6 bf 11 - 11 2.445640885627 2.346041424172 -2.214324596136 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 3.752182412999 2.352397209520 0.964646403923 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 -0.720917842559 -2.664357310148 0.962953209308 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 -0.508691163871 -4.687386510807 0.757025973155 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 -0.123356543828 -1.966072977381 2.796938090452 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 -2.383323799486 -1.330341861124 -0.538766795069 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 -3.492431937415 -2.306308470189 -1.973197431306 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 -2.379806428221 1.336263914788 -0.538564594373 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 C13 Shell 13 SP 6 bf 28 - 31 -0.713850973112 2.665626589455 0.963425640841 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 H14 Shell 14 S 6 bf 32 - 32 -3.486254784001 2.315390956566 -1.972883736768 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 H15 Shell 15 S 6 bf 33 - 33 -0.496395502918 4.688164670600 0.758014299923 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 -0.118462178303 1.965453111592 2.797438867877 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 144.0467799483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\TS CompLab\131016 exercise 1\opt of reactants TS3 to logg.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860189398 A.U. after 2 cycles NFock= 1 Conv=0.15D-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=9.41D-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=3.49D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.09D-08 Max=3.63D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=8.65D-09 Max=1.15D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.14D-09 Max=1.91D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75185 1 1 C 1S 0.27703 0.50613 -0.11958 -0.12802 0.40900 2 1PX -0.04585 0.04501 0.03289 -0.05748 0.03661 3 1PY 0.06292 0.14399 0.08506 -0.08309 -0.27847 4 1PZ 0.01255 -0.00512 -0.01092 0.06220 -0.00312 5 2 C 1S 0.27705 0.50622 0.11913 -0.12804 -0.40899 6 1PX -0.04601 0.04467 -0.03276 -0.05729 -0.03728 7 1PY -0.06279 -0.14403 0.08527 0.08322 -0.27839 8 1PZ 0.01258 -0.00506 0.01094 0.06220 0.00325 9 3 H 1S 0.11321 0.21065 -0.07943 -0.01903 0.28970 10 4 H 1S 0.11892 0.19660 -0.08218 -0.05941 0.27195 11 5 H 1S 0.11893 0.19666 0.08198 -0.05944 -0.27195 12 6 H 1S 0.11321 0.21072 0.07924 -0.01906 -0.28970 13 7 C 1S 0.34934 -0.08952 -0.47056 0.36867 -0.04136 14 1PX -0.04134 0.11780 0.05599 0.05839 0.16476 15 1PY 0.09852 -0.03998 0.01105 -0.08503 -0.02325 16 1PZ -0.05783 0.03551 0.05754 0.12101 0.05073 17 8 H 1S 0.12144 -0.01639 -0.22680 0.21651 0.00731 18 9 H 1S 0.16153 -0.00780 -0.17526 0.23629 0.03402 19 10 C 1S 0.42076 -0.30416 -0.28772 -0.26961 -0.18320 20 1PX 0.08927 0.01571 -0.08286 0.14963 0.01618 21 1PY 0.06839 -0.06937 0.20480 -0.20415 0.12117 22 1PZ 0.05900 -0.01164 -0.06468 0.17735 -0.00868 23 11 H 1S 0.13871 -0.12369 -0.13514 -0.18306 -0.11913 24 12 C 1S 0.42077 -0.30391 0.28795 -0.26961 0.18323 25 1PX 0.08910 0.01598 0.08337 0.15016 -0.01587 26 1PY -0.06863 0.06951 0.20451 0.20373 0.12113 27 1PZ 0.05899 -0.01158 0.06471 0.17739 0.00873 28 13 C 1S 0.34938 -0.08910 0.47060 0.36868 0.04131 29 1PX -0.04159 0.11788 -0.05606 0.05858 -0.16483 30 1PY -0.09839 0.03967 0.01120 0.08486 -0.02291 31 1PZ -0.05785 0.03544 -0.05757 0.12103 -0.05065 32 14 H 1S 0.13872 -0.12358 0.13524 -0.18305 0.11911 33 15 H 1S 0.12146 -0.01618 0.22681 0.21652 -0.00740 34 16 H 1S 0.16154 -0.00767 0.17523 0.23629 -0.03394 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S 0.14382 0.01043 -0.00308 -0.02077 0.02203 2 1PX 0.03176 0.00551 0.20010 -0.11009 -0.11505 3 1PY -0.09368 -0.09579 -0.04480 -0.19075 0.56151 4 1PZ -0.04959 -0.13632 0.42621 -0.22198 -0.03008 5 2 C 1S -0.14381 0.01027 -0.00303 -0.02074 0.02211 6 1PX -0.03192 0.00568 0.20028 -0.10964 -0.11637 7 1PY -0.09367 0.09562 0.04453 0.19094 -0.56124 8 1PZ 0.04985 -0.13628 0.42614 -0.22203 -0.02977 9 3 H 1S 0.07770 -0.02116 0.28215 -0.07457 -0.25524 10 4 H 1S 0.12468 0.11922 -0.24210 0.19873 -0.17005 11 5 H 1S -0.12483 0.11907 -0.24206 0.19875 -0.17006 12 6 H 1S -0.07763 -0.02122 0.28216 -0.07453 -0.25518 13 7 C 1S -0.23983 0.06006 -0.00918 -0.00424 0.02874 14 1PX -0.14976 -0.01596 0.08299 0.24090 0.00979 15 1PY 0.11944 -0.34617 -0.09886 -0.04845 -0.04966 16 1PZ -0.25294 -0.15545 0.15885 0.30677 0.14772 17 8 H 1S -0.18746 0.26310 0.05773 0.03521 0.03432 18 9 H 1S -0.24389 -0.14811 0.10468 0.23685 0.10506 19 10 C 1S 0.28060 0.00140 0.02502 -0.01987 -0.01987 20 1PX -0.07070 -0.13063 -0.20759 -0.18610 -0.14050 21 1PY -0.16647 -0.29706 0.03830 0.28636 -0.05507 22 1PZ -0.11738 -0.23168 -0.13229 -0.16009 -0.07104 23 11 H 1S 0.25958 0.24395 0.13827 0.04724 0.10234 24 12 C 1S -0.28059 0.00134 0.02509 -0.01992 -0.01969 25 1PX 0.07023 -0.12983 -0.20773 -0.18685 -0.14008 26 1PY -0.16678 0.29741 -0.03768 -0.28587 0.05546 27 1PZ 0.11742 -0.23158 -0.13237 -0.16012 -0.07063 28 13 C 1S 0.23978 0.06015 -0.00928 -0.00422 0.02882 29 1PX 0.15005 -0.01505 0.08326 0.24099 0.00975 30 1PY 0.11890 0.34628 0.09863 0.04786 0.04842 31 1PZ 0.25307 -0.15528 0.15876 0.30679 0.14805 32 14 H 1S -0.25963 0.24387 0.13837 0.04718 0.10212 33 15 H 1S 0.18738 0.26317 0.05772 0.03530 0.03346 34 16 H 1S 0.24396 -0.14802 0.10456 0.23683 0.10555 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.02238 -0.01005 -0.00104 0.00360 -0.00035 2 1PX 0.00008 -0.30251 0.12060 0.16848 -0.15861 3 1PY -0.00285 0.03458 0.00155 0.10843 0.00107 4 1PZ 0.04544 0.19094 0.26890 -0.04942 -0.37573 5 2 C 1S -0.02233 -0.01004 0.00115 0.00356 0.00033 6 1PX -0.00047 -0.30395 -0.11771 0.16834 0.15845 7 1PY -0.00421 -0.03380 0.00213 -0.10885 0.00087 8 1PZ -0.04551 0.18815 -0.27080 -0.04911 0.37579 9 3 H 1S 0.03466 -0.02387 0.20558 -0.00895 -0.28241 10 4 H 1S -0.02469 -0.09275 -0.19932 -0.03120 0.27939 11 5 H 1S 0.02428 -0.09065 0.20030 -0.03144 -0.27943 12 6 H 1S -0.03529 -0.02614 -0.20533 -0.00872 0.28237 13 7 C 1S 0.05077 0.00673 -0.05273 0.00572 -0.01050 14 1PX -0.08685 0.31336 0.11220 -0.07450 0.10619 15 1PY 0.48476 -0.04670 0.01160 -0.32972 0.05703 16 1PZ 0.11781 -0.22475 0.29589 -0.03706 0.23678 17 8 H 1S -0.34733 0.08467 -0.05436 0.26960 -0.06279 18 9 H 1S 0.18678 -0.09020 0.20099 -0.15824 0.18464 19 10 C 1S 0.06364 -0.02274 0.06567 0.04700 0.02026 20 1PX 0.14266 0.28355 -0.25274 -0.04203 -0.14712 21 1PY 0.00374 0.18429 -0.02624 0.38713 0.00530 22 1PZ 0.20125 -0.27726 -0.20528 0.19825 -0.13772 23 11 H 1S -0.12683 -0.05303 0.27301 -0.22224 0.16209 24 12 C 1S -0.06369 -0.02344 -0.06548 0.04692 -0.02032 25 1PX -0.14293 0.28574 0.24961 -0.04265 0.14725 26 1PY 0.00437 -0.18529 -0.02457 -0.38705 0.00546 27 1PZ -0.20141 -0.27514 0.20806 0.19859 0.13740 28 13 C 1S -0.05071 0.00730 0.05264 0.00576 0.01051 29 1PX 0.08811 0.31240 -0.11547 -0.07395 -0.10585 30 1PY 0.48462 0.04597 0.01121 0.33010 0.05681 31 1PZ -0.11743 -0.22788 -0.29346 -0.03762 -0.23675 32 14 H 1S 0.12707 -0.05589 -0.27220 -0.22272 -0.16176 33 15 H 1S 0.34737 0.08519 0.05323 0.26979 0.06237 34 16 H 1S -0.18659 -0.09233 -0.19990 -0.15873 -0.18441 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S -0.02632 -0.07483 -0.04545 0.07002 -0.05844 2 1PX -0.21311 0.47969 0.21487 -0.48702 0.34851 3 1PY 0.02402 0.09916 0.04196 -0.06961 0.05586 4 1PZ 0.10708 -0.18682 -0.09109 0.19685 -0.14639 5 2 C 1S 0.02481 -0.07538 -0.04525 -0.07018 0.05850 6 1PX 0.22275 0.47492 0.21333 0.48734 -0.34844 7 1PY 0.02139 -0.10080 -0.04232 -0.07095 0.05674 8 1PZ -0.11080 -0.18474 -0.09059 -0.19716 0.14653 9 3 H 1S -0.05225 -0.00953 -0.04846 -0.04307 -0.00081 10 4 H 1S -0.07593 -0.02277 -0.04272 -0.03135 0.00196 11 5 H 1S 0.07540 -0.02422 -0.04277 0.03120 -0.00192 12 6 H 1S 0.05210 -0.01065 -0.04863 0.04302 0.00079 13 7 C 1S 0.05795 0.04387 0.08129 -0.01811 0.04922 14 1PX 0.46856 0.03057 0.47997 0.03087 0.34800 15 1PY 0.15987 0.03661 0.14411 -0.00628 0.09775 16 1PZ -0.26405 0.04521 -0.28368 -0.02193 -0.17990 17 8 H 1S -0.04140 -0.00833 -0.00708 -0.00183 0.02128 18 9 H 1S 0.00761 0.09699 -0.01191 -0.07277 -0.01732 19 10 C 1S 0.00041 -0.00637 0.00424 0.01678 0.05367 20 1PX 0.21012 0.33963 -0.22856 -0.34389 -0.30368 21 1PY 0.03523 0.02105 -0.04705 -0.00892 -0.00251 22 1PZ -0.25716 -0.29405 0.20872 0.29279 0.29854 23 11 H 1S 0.05380 0.00613 0.03356 -0.01093 -0.00101 24 12 C 1S -0.00055 -0.00638 0.00427 -0.01677 -0.05368 25 1PX -0.20303 0.34384 -0.22924 0.34331 0.30369 26 1PY 0.03532 -0.02262 0.04765 -0.00966 -0.00328 27 1PZ 0.25109 -0.29921 0.20939 -0.29224 -0.29857 28 13 C 1S -0.05708 0.04507 0.08127 0.01831 -0.04927 29 1PX -0.46734 0.03990 0.47960 -0.02960 -0.34790 30 1PY 0.16023 -0.03991 -0.14527 -0.00657 0.09867 31 1PZ 0.26484 0.03982 -0.28369 0.02114 0.17998 32 14 H 1S -0.05365 0.00718 0.03353 0.01103 0.00101 33 15 H 1S 0.04123 -0.00911 -0.00709 0.00187 -0.02130 34 16 H 1S -0.00563 0.09711 -0.01212 0.07274 0.01733 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20969 0.21010 0.21629 1 1 C 1S 0.01088 0.00310 0.20510 -0.02556 0.01629 2 1PX -0.00020 -0.01140 -0.06795 -0.17182 -0.00050 3 1PY 0.02358 -0.00190 0.62763 0.01951 -0.01614 4 1PZ 0.00050 -0.00453 0.02466 -0.39937 -0.04768 5 2 C 1S -0.01087 0.00310 -0.20523 -0.02432 0.01614 6 1PX 0.00027 -0.01144 0.06835 -0.17252 -0.00050 7 1PY 0.02359 0.00182 0.62735 -0.02311 0.01628 8 1PZ -0.00048 -0.00453 -0.02737 -0.39925 -0.04774 9 3 H 1S 0.00905 0.00534 0.16672 0.41186 0.02795 10 4 H 1S 0.00330 -0.00750 0.16552 -0.36618 -0.06336 11 5 H 1S -0.00328 -0.00745 -0.16779 -0.36524 -0.06337 12 6 H 1S -0.00910 0.00539 -0.16422 0.41299 0.02800 13 7 C 1S 0.03953 -0.14399 -0.02931 -0.01858 0.14537 14 1PX -0.12970 0.22011 0.00112 0.00913 -0.10881 15 1PY 0.22604 -0.08961 0.00176 -0.04001 0.40409 16 1PZ -0.02694 0.31182 -0.00560 -0.01832 0.07994 17 8 H 1S 0.24690 0.04550 0.02647 -0.02832 0.29820 18 9 H 1S -0.07521 -0.20584 0.01973 0.03859 -0.28604 19 10 C 1S 0.14344 0.07207 -0.00614 0.02412 -0.24194 20 1PX -0.05635 0.29659 -0.00663 0.00117 -0.07208 21 1PY 0.56930 -0.06275 -0.03707 -0.01710 0.15086 22 1PZ -0.04728 0.29515 0.00639 0.00456 -0.06967 23 11 H 1S 0.11080 0.31075 -0.01455 -0.02073 0.16610 24 12 C 1S -0.14339 0.07221 0.00634 0.02408 -0.24205 25 1PX 0.05795 0.29680 0.00662 0.00119 -0.07252 26 1PY 0.56917 0.06179 -0.03695 0.01738 -0.15055 27 1PZ 0.04745 0.29520 -0.00628 0.00461 -0.06973 28 13 C 1S -0.03958 -0.14404 0.02909 -0.01877 0.14542 29 1PX 0.13036 0.22036 -0.00100 0.00926 -0.10990 30 1PY 0.22577 0.08891 0.00211 0.03997 -0.40388 31 1PZ 0.02707 0.31195 0.00547 -0.01829 0.07989 32 14 H 1S -0.11073 0.31075 0.01447 -0.02082 0.16610 33 15 H 1S -0.24692 0.04563 -0.02668 -0.02816 0.29820 34 16 H 1S 0.07518 -0.20593 -0.01940 0.03869 -0.28611 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.00710 0.08900 0.09926 -0.47071 0.02681 2 1PX 0.01920 0.03852 0.02239 -0.13197 -0.00493 3 1PY 0.00764 0.02375 -0.06794 -0.03099 0.04021 4 1PZ -0.00274 0.01453 -0.01957 -0.06237 -0.02916 5 2 C 1S -0.00716 -0.08902 0.09919 0.47086 -0.02668 6 1PX -0.01919 -0.03849 0.02260 0.13195 0.00504 7 1PY 0.00764 0.02383 0.06792 -0.03116 0.04030 8 1PZ 0.00278 -0.01452 -0.01959 0.06226 0.02913 9 3 H 1S -0.00311 -0.07167 -0.07822 0.40767 0.02321 10 4 H 1S -0.00436 -0.03597 -0.10358 0.25293 -0.01889 11 5 H 1S 0.00445 0.03598 -0.10351 -0.25314 0.01878 12 6 H 1S 0.00312 0.07170 -0.07825 -0.40776 -0.02334 13 7 C 1S 0.21336 0.16670 0.39964 -0.00835 0.18664 14 1PX -0.23200 0.01951 0.04569 0.01071 0.05053 15 1PY 0.03915 0.11585 -0.14262 0.01541 -0.36976 16 1PZ -0.34140 0.15113 0.14476 -0.01123 -0.00760 17 8 H 1S -0.14845 0.00157 -0.38431 0.00021 -0.43421 18 9 H 1S 0.20143 -0.31403 -0.32122 -0.00301 -0.02491 19 10 C 1S -0.35225 -0.34028 -0.00647 -0.07390 0.15167 20 1PX -0.24866 0.13160 -0.05824 0.04259 0.07894 21 1PY 0.03151 -0.05548 0.03315 0.00472 0.28413 22 1PZ -0.17396 0.15570 -0.08046 0.07042 0.10153 23 11 H 1S 0.04818 0.39985 -0.05163 0.11438 0.10990 24 12 C 1S 0.35228 0.34019 -0.00603 0.07372 -0.15110 25 1PX 0.24863 -0.13169 -0.05836 -0.04251 -0.07835 26 1PY 0.03086 -0.05516 -0.03319 0.00471 0.28479 27 1PZ 0.17385 -0.15562 -0.08057 -0.07035 -0.10176 28 13 C 1S -0.21340 -0.16696 0.39966 0.00831 -0.18658 29 1PX 0.23204 -0.01925 0.04609 -0.01079 -0.05122 30 1PY 0.03834 0.11582 0.14276 0.01543 -0.36975 31 1PZ 0.34135 -0.15128 0.14483 0.01113 0.00799 32 14 H 1S -0.04835 -0.39970 -0.05194 -0.11413 -0.11069 33 15 H 1S 0.14859 -0.00130 -0.38456 -0.00016 0.43429 34 16 H 1S -0.20138 0.31429 -0.32115 0.00311 0.02446 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S -0.04502 -0.10840 -0.35901 0.06497 2 1PX -0.00372 0.16386 -0.05234 -0.01036 3 1PY 0.03327 -0.00473 0.27304 -0.01633 4 1PZ 0.00743 0.45134 0.04636 0.00110 5 2 C 1S -0.04523 0.10675 -0.35938 -0.06459 6 1PX -0.00383 -0.16415 -0.05216 0.01038 7 1PY -0.03322 -0.00579 -0.27282 -0.01606 8 1PZ 0.00751 -0.45099 0.04863 -0.00114 9 3 H 1S 0.04082 -0.27036 0.33210 -0.05614 10 4 H 1S 0.04560 0.42723 0.37328 -0.05689 11 5 H 1S 0.04576 -0.42541 0.37518 0.05651 12 6 H 1S 0.04093 0.27179 0.33068 0.05576 13 7 C 1S 0.09260 -0.00090 0.10154 -0.31179 14 1PX -0.12682 0.00472 0.04624 -0.02367 15 1PY -0.14338 -0.02438 0.01125 -0.08960 16 1PZ -0.22877 -0.01029 0.05692 -0.17367 17 8 H 1S -0.19960 -0.02456 -0.06151 0.10425 18 9 H 1S 0.17202 0.01565 -0.12826 0.38453 19 10 C 1S -0.29804 0.01268 0.01753 -0.06276 20 1PX 0.06842 0.01025 -0.03843 0.19809 21 1PY 0.24361 0.02366 -0.01497 0.05179 22 1PZ 0.12825 0.01393 -0.02852 0.26130 23 11 H 1S 0.39641 0.01082 -0.05119 0.28378 24 12 C 1S -0.29834 -0.01260 0.01770 0.06276 25 1PX 0.06774 -0.01037 -0.03865 -0.19788 26 1PY -0.24328 0.02374 0.01502 0.05235 27 1PZ 0.12816 -0.01406 -0.02883 -0.26123 28 13 C 1S 0.09223 0.00144 0.10191 0.31155 29 1PX -0.12645 -0.00456 0.04622 0.02333 30 1PY 0.14308 -0.02437 -0.01134 -0.08965 31 1PZ -0.22864 0.01056 0.05701 0.17353 32 14 H 1S 0.39636 -0.01104 -0.05158 -0.28372 33 15 H 1S -0.19877 0.02418 -0.06178 -0.10414 34 16 H 1S 0.17197 -0.01627 -0.12856 -0.38423 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.01106 1.02283 3 1PY -0.05839 -0.00965 1.02278 4 1PZ -0.00606 0.03901 0.00812 1.11573 5 2 C 1S 0.30557 -0.07343 0.49441 0.03018 1.11901 6 1PX -0.07450 0.66170 0.05022 -0.22464 0.01118 7 1PY -0.49424 -0.05333 -0.64642 0.02051 0.05836 8 1PZ 0.03036 -0.22478 -0.01967 0.19351 -0.00608 9 3 H 1S 0.55474 0.38325 -0.39892 0.59534 -0.00971 10 4 H 1S 0.55446 -0.14475 -0.39650 -0.69503 -0.00745 11 5 H 1S -0.00744 0.01683 -0.01204 0.00265 0.55444 12 6 H 1S -0.00971 0.01902 -0.01503 -0.01896 0.55473 13 7 C 1S 0.01370 -0.13451 -0.01925 0.04799 -0.00427 14 1PX 0.10900 -0.40006 -0.08529 0.17378 0.00868 15 1PY 0.04810 -0.14861 -0.01704 0.05772 -0.00409 16 1PZ -0.06668 0.22204 0.04962 -0.09424 -0.01255 17 8 H 1S -0.00498 0.00257 -0.00106 -0.00025 0.00903 18 9 H 1S 0.00532 -0.02227 0.00137 0.01238 -0.00851 19 10 C 1S -0.00181 0.00221 0.00068 0.00571 -0.00625 20 1PX -0.02102 -0.00764 0.02390 -0.00272 -0.03933 21 1PY -0.00426 0.00051 0.00596 -0.00784 -0.00574 22 1PZ 0.02367 0.01318 -0.02097 0.00323 0.02948 23 11 H 1S 0.00421 -0.02531 -0.00139 0.00860 0.00346 24 12 C 1S -0.00624 0.01330 0.00011 -0.00548 -0.00181 25 1PX -0.03932 0.21624 0.02903 -0.08626 -0.02101 26 1PY 0.00584 -0.02350 -0.00579 0.01120 0.00432 27 1PZ 0.02948 -0.17264 -0.02440 0.06741 0.02367 28 13 C 1S -0.00427 0.03245 0.00088 -0.01398 0.01374 29 1PX 0.00869 0.00860 -0.02249 -0.00304 0.10896 30 1PY 0.00407 -0.00736 0.01022 0.00281 -0.04840 31 1PZ -0.01255 0.01819 0.01453 -0.00978 -0.06672 32 14 H 1S 0.00346 -0.00330 -0.00006 0.00160 0.00421 33 15 H 1S 0.00903 0.00547 0.01366 -0.00215 -0.00498 34 16 H 1S -0.00851 0.05385 0.00727 -0.01923 0.00531 6 7 8 9 10 6 1PX 1.02286 7 1PY 0.00966 1.02273 8 1PZ 0.03901 -0.00818 1.11571 9 3 H 1S 0.01901 0.01498 -0.01896 0.86255 10 4 H 1S 0.01685 0.01201 0.00264 -0.01060 0.85614 11 5 H 1S -0.14393 0.39655 -0.69520 0.07692 -0.02616 12 6 H 1S 0.38437 0.39826 0.59505 -0.02605 0.07691 13 7 C 1S 0.03245 -0.00096 -0.01398 -0.00044 0.00667 14 1PX 0.00873 0.02250 -0.00304 0.02489 0.01392 15 1PY 0.00740 0.01014 -0.00282 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15 11 5 H 1S 0.85615 12 6 H 1S -0.01059 0.86255 13 7 C 1S 0.00881 0.00897 1.12397 14 1PX 0.03340 0.03444 0.03115 0.98522 15 1PY 0.01336 0.01414 -0.03054 0.00306 1.08811 16 1PZ -0.01841 -0.02081 0.03544 0.02443 0.04790 17 8 H 1S -0.00233 -0.00197 0.55287 0.07176 -0.80681 18 9 H 1S 0.00253 0.00585 0.55217 0.24729 0.30613 19 10 C 1S 0.00161 0.00204 0.29854 -0.33369 0.25658 20 1PX 0.00247 0.00865 0.36378 0.19722 0.34385 21 1PY -0.00099 0.00211 -0.23934 0.30632 -0.06740 22 1PZ -0.00104 -0.00719 0.25174 -0.62748 0.12851 23 11 H 1S 0.00308 0.00247 -0.01270 0.01419 -0.00704 24 12 C 1S 0.00072 0.00802 -0.00276 0.00240 -0.01311 25 1PX -0.02822 -0.03162 0.00710 0.00220 0.01878 26 1PY 0.00432 0.00799 0.00747 -0.02564 0.01554 27 1PZ 0.02077 0.03355 -0.01580 0.02079 -0.00117 28 13 C 1S 0.00666 -0.00043 -0.03375 -0.04143 -0.02941 29 1PX 0.01387 0.02491 -0.04133 -0.22928 -0.07192 30 1PY -0.00273 -0.00043 0.02950 0.07256 0.02696 31 1PZ -0.01079 -0.01253 0.01850 0.12801 0.04443 32 14 H 1S 0.00670 0.00015 0.03982 -0.05908 0.02676 33 15 H 1S 0.00618 0.00681 0.01343 0.01324 0.00994 34 16 H 1S 0.00106 0.00608 0.00452 0.00088 0.01641 16 17 18 19 20 16 1PZ 1.07119 17 8 H 1S -0.10572 0.86534 18 9 H 1S 0.70770 -0.00634 0.85079 19 10 C 1S -0.27032 -0.01343 0.00167 1.10056 20 1PX -0.51638 -0.01603 -0.02992 -0.05282 1.00961 21 1PY 0.18141 0.00254 0.00611 -0.02892 0.02691 22 1PZ 0.07700 -0.00267 0.00068 -0.03461 0.00528 23 11 H 1S 0.02011 -0.01991 0.07759 0.56720 -0.42605 24 12 C 1S -0.00891 0.04892 -0.01653 0.28490 -0.01594 25 1PX 0.01478 -0.00318 0.03884 -0.01722 0.36975 26 1PY -0.00071 -0.06704 0.01703 -0.48755 0.01226 27 1PZ -0.01490 0.00972 -0.03440 0.03085 -0.24240 28 13 C 1S 0.01851 0.01342 0.00452 -0.00277 0.00708 29 1PX 0.12791 0.01320 0.00083 0.00243 0.00222 30 1PY -0.04474 -0.00997 -0.01640 0.01311 -0.01874 31 1PZ -0.11510 -0.00218 0.00242 -0.00890 0.01476 32 14 H 1S -0.02000 -0.01274 0.00759 -0.01954 0.00764 33 15 H 1S -0.00218 0.00219 0.00060 0.04892 -0.00298 34 16 H 1S 0.00242 0.00059 0.04883 -0.01653 0.03879 21 22 23 24 25 21 1PY 0.99300 22 1PZ 0.02303 1.05068 23 11 H 1S -0.37946 -0.56413 0.86250 24 12 C 1S 0.48759 0.03093 -0.01954 1.10057 25 1PX -0.01491 -0.24245 0.00768 -0.05275 1.00950 26 1PY -0.64804 -0.01628 0.01994 0.02906 -0.02695 27 1PZ 0.01677 0.31149 -0.01000 -0.03460 0.00519 28 13 C 1S -0.00749 -0.01580 0.03982 0.29853 0.36444 29 1PX 0.02567 0.02079 -0.05915 -0.33437 0.19548 30 1PY 0.01551 0.00111 -0.02660 -0.25563 -0.34443 31 1PZ 0.00067 -0.01487 -0.02001 -0.27037 -0.51687 32 14 H 1S -0.01996 -0.01001 -0.01510 0.56721 -0.42502 33 15 H 1S 0.06705 0.00971 -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 0.99316 27 1PZ -0.02305 1.05071 28 13 C 1S 0.23833 0.25175 1.12397 29 1PX -0.30692 -0.62785 0.03122 0.98515 30 1PY -0.06562 -0.12689 0.03044 -0.00280 1.08814 31 1PZ -0.18008 0.07687 0.03545 0.02434 -0.04796 32 14 H 1S 0.38067 -0.56408 -0.01270 0.01420 0.00700 33 15 H 1S -0.00250 -0.00266 0.55287 0.07383 0.80665 34 16 H 1S -0.00603 0.00069 0.55216 0.24639 -0.30692 31 32 33 34 31 1PZ 1.07113 32 14 H 1S 0.02011 0.86249 33 15 H 1S -0.10552 -0.01991 0.86534 34 16 H 1S 0.70768 0.07758 -0.00635 0.85080 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.00000 1.02283 3 1PY 0.00000 0.00000 1.02278 4 1PZ 0.00000 0.00000 0.00000 1.11573 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11901 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PX 1.02286 7 1PY 0.00000 1.02273 8 1PZ 0.00000 0.00000 1.11571 9 3 H 1S 0.00000 0.00000 0.00000 0.86255 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85614 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 0.85615 12 6 H 1S 0.00000 0.86255 13 7 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98522 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08811 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1.07119 17 8 H 1S 0.00000 0.86534 18 9 H 1S 0.00000 0.00000 0.85079 19 10 C 1S 0.00000 0.00000 0.00000 1.10056 20 1PX 0.00000 0.00000 0.00000 0.00000 1.00961 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 0.99300 22 1PZ 0.00000 1.05068 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 1.00950 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 0.99316 27 1PZ 0.00000 1.05071 28 13 C 1S 0.00000 0.00000 1.12397 29 1PX 0.00000 0.00000 0.00000 0.98515 30 1PY 0.00000 0.00000 0.00000 0.00000 1.08814 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PZ 1.07113 32 14 H 1S 0.00000 0.86249 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 1.02283 3 1PY 1.02278 4 1PZ 1.11573 5 2 C 1S 1.11901 6 1PX 1.02286 7 1PY 1.02273 8 1PZ 1.11571 9 3 H 1S 0.86255 10 4 H 1S 0.85614 11 5 H 1S 0.85615 12 6 H 1S 0.86255 13 7 C 1S 1.12397 14 1PX 0.98522 15 1PY 1.08811 16 1PZ 1.07119 17 8 H 1S 0.86534 18 9 H 1S 0.85079 19 10 C 1S 1.10056 20 1PX 1.00961 21 1PY 0.99300 22 1PZ 1.05068 23 11 H 1S 0.86250 24 12 C 1S 1.10057 25 1PX 1.00950 26 1PY 0.99316 27 1PZ 1.05071 28 13 C 1S 1.12397 29 1PX 0.98515 30 1PY 1.08814 31 1PZ 1.07113 32 14 H 1S 0.86249 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 4.280345 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280317 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862555 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856136 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856145 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 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 H 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 4.268496 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865335 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850787 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153861 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862500 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153939 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 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 C 4.268405 0.000000 0.000000 0.000000 14 H 0.000000 0.862494 0.000000 0.000000 15 H 0.000000 0.000000 0.865343 0.000000 16 H 0.000000 0.000000 0.000000 0.850798 Mulliken charges: 1 1 C -0.280345 2 C -0.280317 3 H 0.137445 4 H 0.143864 5 H 0.143855 6 H 0.137454 7 C -0.268496 8 H 0.134665 9 H 0.149213 10 C -0.153861 11 H 0.137500 12 C -0.153939 13 C -0.268405 14 H 0.137506 15 H 0.134657 16 H 0.149202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000965 2 C 0.000992 7 C 0.015382 10 C -0.016361 12 C -0.016432 13 C 0.015454 APT charges: 1 1 C -0.303770 2 C -0.303748 3 H 0.150682 4 H 0.135718 5 H 0.135700 6 H 0.150714 7 C -0.219866 8 H 0.154933 9 H 0.122240 10 C -0.194224 11 H 0.154264 12 C -0.194498 13 C -0.219660 14 H 0.154290 15 H 0.154930 16 H 0.122219 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017369 2 C -0.017333 7 C 0.057306 10 C -0.039960 12 C -0.040208 13 C 0.057489 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0004 Z= 0.1477 Tot= 0.5518 N-N= 1.440467799483D+02 E-N=-2.461435347627D+02 KE=-2.102705296330D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057659 -1.075205 2 O -0.952670 -0.971433 3 O -0.926215 -0.941259 4 O -0.805963 -0.818323 5 O -0.751847 -0.777570 6 O -0.656492 -0.680201 7 O -0.619263 -0.613090 8 O -0.588261 -0.586493 9 O -0.530478 -0.499584 10 O -0.512342 -0.489804 11 O -0.501746 -0.505152 12 O -0.462283 -0.453816 13 O -0.461052 -0.480592 14 O -0.440223 -0.447711 15 O -0.429251 -0.457705 16 O -0.327549 -0.360858 17 O -0.325332 -0.354730 18 V 0.017319 -0.260070 19 V 0.030664 -0.254564 20 V 0.098260 -0.218327 21 V 0.184946 -0.168039 22 V 0.193657 -0.188133 23 V 0.209695 -0.151706 24 V 0.210098 -0.237062 25 V 0.216292 -0.211600 26 V 0.218227 -0.178894 27 V 0.224917 -0.243701 28 V 0.229012 -0.244548 29 V 0.234953 -0.245861 30 V 0.238251 -0.189015 31 V 0.239727 -0.207083 32 V 0.244455 -0.201744 33 V 0.244614 -0.228606 34 V 0.249276 -0.209642 Total kinetic energy from orbitals=-2.102705296330D+01 Exact polarizability: 62.762 0.007 67.156 6.715 -0.010 33.557 Approx polarizability: 52.480 0.009 60.150 7.644 -0.011 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 --- -948.6479 -2.6211 -1.1096 -0.1461 -0.0063 2.6199 Low frequencies --- 4.5862 145.0859 200.5427 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5136613 4.9015624 3.6315202 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 -- -948.6479 145.0858 200.5427 Red. masses -- 6.8313 2.0455 4.7260 Frc consts -- 3.6221 0.0254 0.1120 IR Inten -- 15.7308 0.5779 2.1964 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 0.02 0.21 -0.09 2 6 0.31 -0.14 -0.12 -0.07 0.04 -0.16 -0.01 0.21 0.09 3 1 -0.19 -0.05 0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 4 1 -0.19 -0.05 0.08 0.20 -0.21 0.30 -0.17 0.30 -0.09 5 1 -0.19 0.05 0.08 -0.20 -0.21 -0.29 0.17 0.30 0.09 6 1 -0.19 0.05 0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 7 6 -0.33 -0.09 0.09 -0.07 -0.05 -0.05 -0.24 -0.15 0.10 8 1 -0.10 -0.06 0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 9 1 0.25 0.07 -0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 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 6 -0.33 0.09 0.09 0.07 -0.05 0.05 0.24 -0.15 -0.10 14 1 0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 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 -- 272.3183 355.0693 406.8754 Red. masses -- 2.6565 2.7484 2.0297 Frc consts -- 0.1161 0.2041 0.1980 IR Inten -- 0.4118 0.6349 1.2550 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 6 0.10 0.00 0.07 0.11 0.00 0.00 -0.11 -0.03 0.02 3 1 0.03 0.01 0.13 0.09 -0.01 0.01 0.17 0.03 -0.01 4 1 0.20 0.00 0.06 0.09 -0.01 0.01 0.18 -0.06 -0.01 5 1 0.20 0.00 0.06 0.09 0.01 0.01 -0.18 -0.06 0.01 6 1 0.03 -0.01 0.13 0.09 0.01 0.01 -0.17 0.03 0.01 7 6 0.03 -0.07 -0.16 0.02 0.22 0.01 0.05 0.01 -0.06 8 1 0.03 -0.06 -0.35 0.09 0.21 0.26 -0.06 0.00 -0.09 9 1 0.12 -0.22 -0.14 0.02 0.47 -0.07 0.28 -0.02 -0.13 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 -0.10 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 6 0.03 0.07 -0.16 0.02 -0.22 0.01 -0.05 0.01 0.06 14 1 -0.33 -0.04 0.21 -0.19 0.11 0.10 0.39 -0.01 -0.36 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 -0.28 -0.02 0.13 7 8 9 A A A Frequencies -- 467.4718 592.4193 662.0061 Red. masses -- 3.6315 2.3565 1.0869 Frc consts -- 0.4676 0.4873 0.2807 IR Inten -- 3.5587 3.2321 5.9925 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 6 -0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 3 1 0.30 -0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 4 1 0.29 -0.05 -0.11 -0.04 0.01 0.00 0.47 -0.08 -0.08 5 1 -0.29 -0.05 0.11 0.04 0.01 0.00 0.47 0.07 -0.08 6 1 -0.30 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.08 0.29 7 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 8 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 9 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 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 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 14 1 -0.25 0.07 0.22 -0.22 0.05 -0.08 0.03 0.00 -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 -- 712.9482 796.7921 863.1681 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7786 0.0023 9.0546 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 6 -0.03 0.00 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.03 3 1 -0.04 0.01 0.04 -0.06 0.02 0.04 0.22 0.42 0.16 4 1 0.01 -0.02 0.02 -0.03 -0.02 0.03 -0.04 -0.42 0.26 5 1 0.01 0.02 0.02 0.03 -0.02 -0.03 -0.04 0.42 0.26 6 1 -0.04 -0.01 0.04 0.06 0.02 -0.04 0.21 -0.42 0.16 7 6 0.00 -0.04 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 8 1 -0.32 -0.10 0.31 -0.40 -0.11 0.33 0.00 0.00 -0.01 9 1 0.29 0.16 -0.18 0.36 0.14 -0.20 0.02 -0.01 -0.01 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 6 0.01 0.04 -0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 14 1 -0.28 0.03 0.24 0.05 0.01 -0.06 0.03 0.00 -0.03 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 -- 897.9830 924.2147 927.0432 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8925 26.7801 0.8786 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 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 3 1 0.21 0.03 -0.10 -0.07 0.02 0.05 -0.45 -0.02 0.25 4 1 0.24 -0.01 -0.07 -0.10 -0.02 0.03 0.46 0.02 -0.13 5 1 0.23 0.01 -0.07 -0.09 0.02 0.03 -0.46 0.02 0.13 6 1 0.21 -0.03 -0.10 -0.07 -0.02 0.05 0.45 -0.02 -0.25 7 6 -0.03 0.01 0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 8 1 -0.32 -0.02 -0.06 0.45 0.03 -0.03 0.01 0.00 0.02 9 1 -0.27 -0.26 0.21 -0.27 0.11 0.05 -0.04 0.01 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 6 -0.03 -0.01 0.05 -0.01 0.04 0.01 0.00 0.00 0.00 14 1 -0.20 0.06 0.19 -0.34 0.02 0.27 0.00 -0.02 -0.03 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 -- 954.6935 973.5388 1035.6141 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4563 2.0759 0.7634 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 6 0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 3 1 0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 -0.05 0.16 4 1 0.20 0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 0.10 5 1 0.21 -0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 -0.10 6 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 -0.05 -0.16 7 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 -0.03 0.03 0.02 8 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 0.19 0.08 -0.27 9 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 0.39 0.02 -0.12 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 6 0.01 0.10 -0.03 -0.02 0.02 0.02 0.03 0.03 -0.02 14 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 -0.03 -0.07 0.00 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 -- 1047.8419 1092.2902 1092.6819 Red. masses -- 1.4826 1.2149 1.3297 Frc consts -- 0.9591 0.8540 0.9354 IR Inten -- 10.1501 109.9376 3.5450 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.05 -0.01 0.02 -0.08 -0.01 0.02 2 6 -0.03 0.00 0.01 -0.03 0.01 0.02 0.09 -0.01 -0.02 3 1 -0.13 -0.01 0.08 0.33 0.08 -0.17 0.22 0.08 -0.11 4 1 -0.20 -0.04 0.05 0.40 0.08 -0.11 0.30 0.00 -0.06 5 1 0.20 -0.04 -0.05 0.32 -0.08 -0.10 -0.39 0.02 0.08 6 1 0.13 -0.02 -0.08 0.27 -0.06 -0.14 -0.30 0.10 0.15 7 6 0.01 -0.10 -0.04 -0.06 -0.02 0.05 -0.05 -0.03 0.03 8 1 0.39 -0.05 0.28 0.29 0.04 -0.16 0.29 0.03 -0.08 9 1 -0.15 0.31 -0.10 0.36 0.07 -0.13 0.28 0.13 -0.13 10 6 0.01 0.06 0.07 0.00 -0.01 -0.03 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 0.01 0.01 13 6 -0.01 -0.10 0.04 -0.05 0.01 0.04 0.07 -0.04 -0.04 14 1 -0.04 0.20 0.06 0.00 0.07 0.01 0.00 0.07 0.04 15 1 -0.39 -0.05 -0.28 0.22 -0.03 -0.14 -0.35 0.04 0.11 16 1 0.15 0.31 0.10 0.29 -0.04 -0.09 -0.36 0.14 0.16 22 23 24 A A A Frequencies -- 1132.4253 1176.4457 1247.8484 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3244 3.2342 0.8773 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 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 3 1 -0.14 -0.46 -0.12 0.05 0.01 -0.03 -0.04 0.00 0.03 4 1 0.03 0.44 -0.17 0.04 0.00 -0.01 -0.01 0.01 -0.01 5 1 -0.03 0.44 0.17 0.04 0.00 -0.01 0.01 0.01 0.01 6 1 0.14 -0.46 0.12 0.05 -0.01 -0.03 0.04 0.00 -0.03 7 6 -0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 8 1 0.03 0.00 -0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 9 1 0.07 0.04 -0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 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 6 0.01 0.00 0.00 -0.03 -0.04 -0.02 -0.05 0.00 -0.05 14 1 -0.01 0.01 0.01 -0.20 -0.60 -0.13 0.26 0.55 0.21 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 -- 1298.0770 1306.1341 1324.1646 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1901 0.3232 23.8790 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 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 3 1 0.03 0.00 -0.02 0.08 0.43 0.23 -0.07 -0.39 -0.28 4 1 0.02 -0.01 0.00 -0.11 0.44 -0.22 0.15 -0.41 0.26 5 1 0.02 0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 6 1 0.03 0.00 -0.02 0.08 -0.43 0.23 0.07 -0.39 0.28 7 6 -0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 8 1 -0.16 0.02 -0.30 -0.04 0.00 0.02 0.01 0.00 0.02 9 1 -0.19 0.42 -0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 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 6 -0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 14 1 0.19 0.30 0.16 0.00 0.01 0.01 0.00 0.01 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 -- 1328.2324 1388.7049 1443.9688 Red. masses -- 1.1035 2.1698 3.9006 Frc consts -- 1.1470 2.4654 4.7918 IR Inten -- 9.6761 15.5389 1.3761 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 6 0.00 0.00 0.00 -0.02 -0.04 0.01 -0.07 -0.26 0.03 3 1 0.00 0.00 -0.01 0.05 -0.02 -0.08 0.14 -0.04 -0.31 4 1 0.00 -0.02 0.01 0.08 -0.03 0.02 0.30 -0.06 0.12 5 1 0.00 -0.02 -0.01 0.08 0.03 0.02 0.30 0.05 0.12 6 1 0.00 0.00 0.01 0.05 0.02 -0.08 0.14 0.04 -0.31 7 6 0.03 -0.02 0.03 -0.10 0.07 -0.12 0.03 0.08 -0.06 8 1 -0.26 0.00 -0.42 0.25 0.06 0.41 -0.24 0.02 -0.05 9 1 -0.15 0.44 -0.09 0.01 -0.32 0.01 -0.25 -0.08 0.09 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 0.06 0.05 0.21 0.04 13 6 -0.03 -0.02 -0.03 -0.10 -0.07 -0.12 0.03 -0.08 -0.06 14 1 0.06 0.17 0.05 0.15 0.18 0.18 -0.09 -0.03 0.01 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 -- 1605.8814 1609.7113 2704.6772 Red. masses -- 8.9512 7.0481 1.0872 Frc consts -- 13.6007 10.7602 4.6858 IR Inten -- 1.6010 0.1672 0.7434 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 6 0.01 -0.39 -0.01 -0.01 0.01 0.01 0.02 0.00 0.05 3 1 -0.11 0.00 -0.18 -0.06 -0.03 0.02 0.24 -0.27 0.33 4 1 0.08 0.00 0.19 0.00 -0.02 0.02 0.06 0.26 0.39 5 1 0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 0.26 -0.39 6 1 -0.11 0.01 -0.18 0.05 -0.03 -0.02 -0.24 -0.27 -0.33 7 6 0.12 -0.15 0.13 0.20 -0.19 0.20 0.00 0.01 0.01 8 1 0.05 -0.09 0.05 -0.02 -0.16 -0.09 0.01 -0.08 0.00 9 1 0.11 0.13 0.01 0.09 0.16 0.09 -0.05 -0.05 -0.14 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 -0.13 0.25 0.21 0.23 0.00 0.00 0.00 13 6 0.12 0.15 0.13 -0.20 -0.18 -0.20 0.00 0.01 -0.01 14 1 0.01 -0.02 -0.07 -0.08 -0.37 0.00 -0.02 0.02 -0.03 15 1 0.05 0.10 0.04 0.02 -0.16 0.09 -0.01 -0.09 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 -- 2708.7063 2711.7454 2735.8029 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8808 IR Inten -- 26.4432 10.0151 86.9655 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 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 3 1 -0.03 0.04 -0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.34 4 1 0.00 -0.02 -0.02 -0.01 -0.07 -0.10 -0.06 -0.27 -0.39 5 1 0.00 0.01 -0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 6 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 7 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 8 1 -0.05 0.35 0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 9 1 0.18 0.16 0.52 -0.17 -0.16 -0.49 -0.01 -0.01 -0.03 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 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 14 1 -0.09 0.08 -0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 15 1 -0.05 -0.36 0.01 -0.05 -0.36 0.01 0.01 0.06 0.00 16 1 0.18 -0.17 0.53 0.16 -0.16 0.48 -0.01 0.01 -0.03 37 38 39 A A A Frequencies -- 2752.0777 2758.4308 2762.5908 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.8865 90.7619 28.1438 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 6 0.00 0.00 0.00 0.01 0.03 -0.01 -0.01 -0.02 0.00 3 1 -0.01 0.01 -0.02 -0.19 0.20 -0.28 -0.11 0.12 -0.16 4 1 0.01 0.02 0.04 0.07 0.21 0.36 0.04 0.13 0.21 5 1 -0.01 0.02 -0.04 0.07 -0.21 0.36 -0.04 0.13 -0.21 6 1 0.01 0.01 0.02 -0.19 -0.20 -0.28 0.11 0.12 0.16 7 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 0.03 -0.02 8 1 -0.02 0.16 0.01 0.03 -0.28 -0.03 0.06 -0.50 -0.05 9 1 0.04 0.03 0.11 0.02 0.03 0.07 0.10 0.13 0.32 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 0.01 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 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 0.03 0.02 14 1 -0.37 0.32 -0.47 -0.16 0.14 -0.20 -0.02 0.01 -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 -- 2763.7490 2771.6703 2774.1320 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0867 24.7745 140.9442 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.01 0.04 0.00 2 6 0.00 0.01 -0.01 0.01 0.02 0.00 0.01 0.04 0.00 3 1 -0.07 0.07 -0.11 -0.12 0.13 -0.18 0.21 -0.22 0.31 4 1 0.03 0.10 0.17 0.04 0.11 0.20 -0.07 -0.22 -0.37 5 1 0.03 -0.10 0.16 0.04 -0.12 0.20 0.07 -0.22 0.37 6 1 -0.07 -0.07 -0.11 -0.13 -0.13 -0.18 -0.21 -0.22 -0.31 7 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 -0.01 0.01 -0.01 8 1 0.01 -0.10 -0.01 -0.06 0.51 0.05 0.03 -0.26 -0.03 9 1 0.07 0.07 0.20 -0.09 -0.12 -0.29 0.06 0.07 0.19 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 6 -0.01 0.00 -0.02 0.01 0.03 0.02 0.01 0.01 0.01 14 1 0.34 -0.29 0.42 0.04 -0.03 0.04 -0.04 0.03 -0.05 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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 410.24192 466.81232 734.94984 X 0.99964 0.00053 0.02686 Y -0.00053 1.00000 -0.00004 Z -0.02686 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39921 3.86610 2.45560 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.5 (Joules/Mol) 81.09357 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.75 288.54 391.80 510.86 585.40 (Kelvin) 672.59 852.36 952.48 1025.77 1146.40 1241.90 1292.00 1329.74 1333.81 1373.59 1400.70 1490.02 1507.61 1571.56 1572.12 1629.31 1692.64 1795.37 1867.64 1879.23 1905.18 1911.03 1998.03 2077.55 2310.50 2316.01 3891.42 3897.22 3901.59 3936.21 3959.62 3968.76 3974.75 3976.41 3987.81 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 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 24.777 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.933 Vibration 1 0.616 1.908 2.736 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 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129038D-45 -45.889282 -105.663977 Total V=0 0.356980D+14 13.552643 31.206114 Vib (Bot) 0.328741D-58 -58.483146 -134.662420 Vib (Bot) 1 0.139953D+01 0.145983 0.336137 Vib (Bot) 2 0.994072D+00 -0.002582 -0.005946 Vib (Bot) 3 0.708848D+00 -0.149447 -0.344113 Vib (Bot) 4 0.517898D+00 -0.285756 -0.657977 Vib (Bot) 5 0.435846D+00 -0.360667 -0.830467 Vib (Bot) 6 0.361590D+00 -0.441784 -1.017245 Vib (Bot) 7 0.254014D+00 -0.595142 -1.370366 Vib (V=0) 0.909451D+01 0.958780 2.207671 Vib (V=0) 1 0.198617D+01 0.298015 0.686206 Vib (V=0) 2 0.161274D+01 0.207563 0.477932 Vib (V=0) 3 0.136745D+01 0.135911 0.312946 Vib (V=0) 4 0.121987D+01 0.086315 0.198747 Vib (V=0) 5 0.116330D+01 0.065690 0.151257 Vib (V=0) 6 0.111705D+01 0.048072 0.110689 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128066 11.807809 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004094 0.000014275 -0.000008782 2 6 -0.000001810 -0.000020911 0.000002407 3 1 0.000006417 -0.000000893 -0.000004289 4 1 0.000001204 -0.000001089 0.000000204 5 1 0.000002827 0.000000233 0.000000071 6 1 -0.000001114 -0.000001050 -0.000000765 7 6 -0.000008279 0.000005067 -0.000001420 8 1 0.000001496 0.000000377 -0.000000273 9 1 -0.000008102 -0.000000680 0.000008306 10 6 0.000009843 -0.000005726 0.000001312 11 1 -0.000000190 -0.000000357 0.000000501 12 6 0.000011213 0.000010273 0.000008093 13 6 -0.000010228 -0.000000743 -0.000004515 14 1 -0.000001087 0.000000658 0.000001544 15 1 -0.000004564 0.000000269 -0.000000870 16 1 -0.000001721 0.000000297 -0.000001525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020911 RMS 0.000005840 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016610 RMS 0.000003791 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 --- -0.10195 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04302 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 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 0.40488 0.56159 Eigenvalues --- 0.56701 0.64384 Eigenvalue 1 is -1.02D-01 should be greater than 0.000000 Eigenvector: R7 R4 R1 R12 D5 1 -0.59270 -0.59259 0.16021 -0.15734 0.15625 D1 D33 D40 R13 R10 1 -0.15615 0.13975 -0.13974 0.13640 0.13637 Angle between quadratic step and forces= 73.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023097 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61116 -0.00001 0.00000 -0.00005 -0.00005 2.61110 R2 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R3 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R4 3.99658 0.00001 0.00000 -0.00017 -0.00017 3.99640 R5 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R6 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R7 3.99597 0.00001 0.00000 0.00044 0.00044 3.99640 R8 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R9 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R10 2.60737 -0.00001 0.00000 -0.00002 -0.00002 2.60735 R11 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R12 2.66661 0.00000 0.00000 0.00004 0.00004 2.66664 R13 2.60741 -0.00002 0.00000 -0.00006 -0.00006 2.60735 R14 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R15 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R16 2.05142 0.00000 0.00000 -0.00002 -0.00002 2.05141 A1 2.11013 0.00000 0.00000 0.00001 0.00001 2.11014 A2 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A3 1.91798 -0.00001 0.00000 -0.00009 -0.00009 1.91790 A4 1.99331 0.00000 0.00000 -0.00007 -0.00007 1.99324 A5 1.56392 0.00000 0.00000 0.00007 0.00007 1.56399 A6 1.57188 0.00000 0.00000 0.00019 0.00019 1.57207 A7 2.10572 0.00000 0.00000 0.00003 0.00003 2.10575 A8 2.11013 0.00000 0.00000 0.00001 0.00001 2.11014 A9 1.91781 0.00001 0.00000 0.00009 0.00009 1.91790 A10 1.99325 0.00000 0.00000 -0.00001 -0.00001 1.99324 A11 1.57225 0.00000 0.00000 -0.00018 -0.00018 1.57207 A12 1.56400 0.00000 0.00000 -0.00001 -0.00001 1.56399 A13 1.78145 0.00000 0.00000 -0.00011 -0.00011 1.78134 A14 1.52501 0.00001 0.00000 0.00034 0.00034 1.52535 A15 1.74407 -0.00001 0.00000 -0.00006 -0.00006 1.74400 A16 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97862 A17 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A18 2.12525 0.00000 0.00000 -0.00004 -0.00004 2.12521 A19 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A20 2.10685 0.00000 0.00000 0.00000 0.00000 2.10685 A21 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 A22 2.10683 0.00000 0.00000 0.00002 0.00002 2.10685 A23 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06544 A24 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A25 1.74408 -0.00001 0.00000 -0.00008 -0.00008 1.74400 A26 1.78122 0.00001 0.00000 0.00011 0.00011 1.78134 A27 1.52548 0.00000 0.00000 -0.00013 -0.00013 1.52535 A28 2.11115 0.00000 0.00000 -0.00001 -0.00001 2.11113 A29 2.12518 0.00000 0.00000 0.00003 0.00003 2.12521 A30 1.97860 0.00000 0.00000 0.00002 0.00002 1.97862 D1 2.71467 0.00000 0.00000 -0.00034 -0.00034 2.71433 D2 0.00044 0.00000 0.00000 -0.00044 -0.00044 0.00000 D3 -1.77991 0.00000 0.00000 -0.00050 -0.00050 -1.78041 D4 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D5 -2.71410 0.00000 0.00000 -0.00023 -0.00023 -2.71433 D6 1.78873 0.00000 0.00000 -0.00029 -0.00029 1.78845 D7 -1.78814 0.00000 0.00000 -0.00031 -0.00031 -1.78845 D8 1.78082 0.00000 0.00000 -0.00041 -0.00041 1.78041 D9 0.00046 0.00000 0.00000 -0.00046 -0.00046 0.00000 D10 3.08747 0.00000 0.00000 0.00038 0.00038 3.08785 D11 -1.21752 0.00000 0.00000 0.00043 0.00043 -1.21709 D12 0.90837 0.00000 0.00000 0.00045 0.00045 0.90882 D13 -1.05011 0.00000 0.00000 0.00040 0.00040 -1.04971 D14 0.92809 0.00000 0.00000 0.00045 0.00045 0.92854 D15 3.05398 0.00000 0.00000 0.00047 0.00047 3.05445 D16 0.94321 0.00000 0.00000 0.00033 0.00033 0.94354 D17 2.92140 0.00000 0.00000 0.00038 0.00038 2.92178 D18 -1.23589 0.00000 0.00000 0.00039 0.00039 -1.23550 D19 -0.90921 0.00000 0.00000 0.00039 0.00039 -0.90882 D20 -3.08825 0.00000 0.00000 0.00039 0.00039 -3.08785 D21 1.21670 0.00000 0.00000 0.00040 0.00040 1.21709 D22 1.23513 0.00000 0.00000 0.00037 0.00037 1.23550 D23 -0.94391 0.00000 0.00000 0.00037 0.00037 -0.94354 D24 -2.92215 0.00000 0.00000 0.00037 0.00037 -2.92178 D25 -3.05481 0.00000 0.00000 0.00036 0.00036 -3.05445 D26 1.04934 0.00000 0.00000 0.00036 0.00036 1.04970 D27 -0.92890 0.00000 0.00000 0.00037 0.00037 -0.92854 D28 1.91895 0.00000 0.00000 -0.00024 -0.00024 1.91871 D29 -1.04045 -0.00001 0.00000 -0.00024 -0.00024 -1.04069 D30 -0.01212 0.00000 0.00000 -0.00006 -0.00006 -0.01218 D31 -2.97152 0.00000 0.00000 -0.00007 -0.00007 -2.97159 D32 -2.73968 0.00001 0.00000 0.00012 0.00012 -2.73956 D33 0.58410 0.00000 0.00000 0.00011 0.00011 0.58422 D34 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D35 2.96256 0.00000 0.00000 0.00005 0.00005 2.96262 D36 -2.96262 0.00000 0.00000 0.00001 0.00001 -2.96262 D37 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D38 1.04084 0.00000 0.00000 -0.00015 -0.00015 1.04069 D39 2.97166 0.00000 0.00000 -0.00007 -0.00007 2.97159 D40 -0.58427 0.00000 0.00000 0.00005 0.00005 -0.58422 D41 -1.91852 0.00000 0.00000 -0.00019 -0.00019 -1.91871 D42 0.01229 0.00000 0.00000 -0.00011 -0.00011 0.01218 D43 2.73955 0.00000 0.00000 0.00001 0.00001 2.73956 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000877 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-1.263955D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0833 -DE/DX = 0.0 ! ! R4 R(1,7) 2.1149 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0833 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0828 -DE/DX = 0.0 ! ! R7 R(2,13) 2.1146 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0855 -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) 1.3798 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0897 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0819 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.9018 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6507 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8924 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.2085 -DE/DX = 0.0 ! ! A5 A(3,1,7) 89.6059 -DE/DX = 0.0 ! ! A6 A(4,1,7) 90.0619 -DE/DX = 0.0 ! ! A7 A(1,2,5) 120.6486 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.9014 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.8822 -DE/DX = 0.0 ! ! A10 A(5,2,6) 114.2048 -DE/DX = 0.0 ! ! A11 A(5,2,13) 90.0834 -DE/DX = 0.0 ! ! A12 A(6,2,13) 89.6107 -DE/DX = 0.0 ! ! A13 A(1,7,8) 102.0693 -DE/DX = 0.0 ! ! A14 A(1,7,9) 87.3767 -DE/DX = 0.0 ! ! A15 A(1,7,10) 99.9276 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.3675 -DE/DX = 0.0 ! ! A17 A(8,7,10) 120.959 -DE/DX = 0.0 ! ! A18 A(9,7,10) 121.7681 -DE/DX = 0.0 ! ! A19 A(7,10,11) 120.1409 -DE/DX = 0.0 ! ! A20 A(7,10,12) 120.7137 -DE/DX = 0.0 ! ! A21 A(11,10,12) 118.3412 -DE/DX = 0.0 ! ! A22 A(10,12,13) 120.7122 -DE/DX = 0.0 ! ! A23 A(10,12,14) 118.342 -DE/DX = 0.0 ! ! A24 A(13,12,14) 120.1413 -DE/DX = 0.0 ! ! A25 A(2,13,12) 99.9283 -DE/DX = 0.0 ! ! A26 A(2,13,15) 102.0567 -DE/DX = 0.0 ! ! A27 A(2,13,16) 87.4037 -DE/DX = 0.0 ! ! A28 A(12,13,15) 120.9597 -DE/DX = 0.0 ! ! A29 A(12,13,16) 121.764 -DE/DX = 0.0 ! ! A30 A(15,13,16) 113.3652 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 155.5391 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0255 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -101.9814 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 0.0074 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -155.5062 -DE/DX = 0.0 ! ! D6 D(4,1,2,13) 102.4869 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -102.4528 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 102.0335 -DE/DX = 0.0 ! ! D9 D(7,1,2,13) 0.0266 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 176.8988 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -69.759 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) 52.0458 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -60.1667 -DE/DX = 0.0 ! ! D14 D(3,1,7,9) 53.1754 -DE/DX = 0.0 ! ! D15 D(3,1,7,10) 174.9802 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) 54.042 -DE/DX = 0.0 ! ! D17 D(4,1,7,9) 167.3841 -DE/DX = 0.0 ! ! D18 D(4,1,7,10) -70.8111 -DE/DX = 0.0 ! ! D19 D(1,2,13,12) -52.0939 -DE/DX = 0.0 ! ! D20 D(1,2,13,15) -176.9434 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) 69.7115 -DE/DX = 0.0 ! ! D22 D(5,2,13,12) 70.7676 -DE/DX = 0.0 ! ! D23 D(5,2,13,15) -54.0819 -DE/DX = 0.0 ! ! D24 D(5,2,13,16) -167.427 -DE/DX = 0.0 ! ! D25 D(6,2,13,12) -175.0277 -DE/DX = 0.0 ! ! D26 D(6,2,13,15) 60.1228 -DE/DX = 0.0 ! ! D27 D(6,2,13,16) -53.2222 -DE/DX = 0.0 ! ! D28 D(1,7,10,11) 109.9478 -DE/DX = 0.0 ! ! D29 D(1,7,10,12) -59.6134 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) -0.6946 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) -170.2558 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -156.9722 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) 33.4666 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) -0.0007 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) 169.7424 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) -169.7458 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) -0.0027 -DE/DX = 0.0 ! ! D38 D(10,12,13,2) 59.6358 -DE/DX = 0.0 ! ! D39 D(10,12,13,15) 170.2633 -DE/DX = 0.0 ! ! D40 D(10,12,13,16) -33.476 -DE/DX = 0.0 ! ! D41 D(14,12,13,2) -109.9233 -DE/DX = 0.0 ! ! D42 D(14,12,13,15) 0.7042 -DE/DX = 0.0 ! ! D43 D(14,12,13,16) 156.9648 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C6H10|CMC314|17-Oct-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-2.30800481,1.24192633,0.|C,-2.30642481,2.62369 033,-0.000263|H,-1.78133981,0.68538333,0.765061|H,-2.47225081,0.689657 33,-0.917395|H,-2.46953181,3.17595533,-0.917875|H,-1.77813981,3.179318 33,0.764364|C,-4.14520381,0.52456733,0.763468|H,-4.03289881,-0.5459736 7,0.654496|H,-3.82898781,0.89408333,1.733971|C,-5.02491081,1.23049833, -0.031208|H,-5.61182581,0.71403933,-0.790276|C,-5.02304881,2.64160533, -0.031101|C,-4.14146281,3.34507333,0.763718|H,-5.60855581,3.15973733,- 0.79011|H,-4.02638981,4.41535433,0.655019|H,-3.82639681,2.97455733,1.7 34236||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=1.450e-010 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 17 16:20:11 2016.