Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9640. 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 09-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\fcl14\Desktop\upload\Jmol\ex1_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.39824 1.40153 0.50211 H -0.32463 2.47144 0.36695 H -0.14895 1.07422 1.50555 C -1.29539 0.65485 -0.28645 H -1.92696 1.17571 -1.0053 C -1.25389 -0.72613 -0.28445 C -0.3108 -1.415 0.50474 H -0.17952 -2.48059 0.3762 H -0.08511 -1.07097 1.50869 H -1.85325 -1.28651 -1.00094 C 1.46187 -0.66872 -0.24804 H 2.06533 -1.18532 0.48779 H 1.36894 -1.19741 -1.1892 C 1.42697 0.7434 -0.24748 H 1.30555 1.26973 -1.18608 H 1.99544 1.29009 0.49376 Add virtual bond connecting atoms C11 and C7 Dist= 3.90D+00. Add virtual bond connecting atoms C14 and C1 Dist= 3.93D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0809 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0845 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4086 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.08 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3816 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.4095 calculate D2E/DX2 analytically ! ! R8 R(6,10) 1.0893 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0813 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.085 calculate D2E/DX2 analytically ! ! R11 R(7,11) 2.0654 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0835 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.4126 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0829 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0823 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.5013 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.871 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 102.0263 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.2901 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 92.0768 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 100.9189 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.0233 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.657 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 119.7515 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 120.6243 calculate D2E/DX2 analytically ! ! A11 A(4,6,10) 119.7835 calculate D2E/DX2 analytically ! ! A12 A(7,6,10) 119.0117 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 119.7546 calculate D2E/DX2 analytically ! ! A14 A(6,7,9) 120.1509 calculate D2E/DX2 analytically ! ! A15 A(6,7,11) 101.1624 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.4045 calculate D2E/DX2 analytically ! ! A17 A(8,7,11) 102.0371 calculate D2E/DX2 analytically ! ! A18 A(9,7,11) 92.5308 calculate D2E/DX2 analytically ! ! A19 A(7,11,12) 93.3394 calculate D2E/DX2 analytically ! ! A20 A(7,11,13) 93.8231 calculate D2E/DX2 analytically ! ! A21 A(7,11,14) 109.8684 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.9093 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 119.3697 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 119.0804 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 109.7632 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 93.4505 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 93.1108 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 119.2286 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 119.4881 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.0148 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -1.7989 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 169.5357 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 148.4348 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -40.2306 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -112.6237 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 58.7108 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) -175.2811 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -52.4978 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 61.807 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) 70.1548 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -167.0619 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -52.7572 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) -51.2453 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 71.538 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -174.1572 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -0.138 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,10) -171.3162 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 171.1338 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,10) -0.0443 calculate D2E/DX2 analytically ! ! D20 D(4,6,7,8) -169.9791 calculate D2E/DX2 analytically ! ! D21 D(4,6,7,9) 40.5709 calculate D2E/DX2 analytically ! ! D22 D(4,6,7,11) -59.0233 calculate D2E/DX2 analytically ! ! D23 D(10,6,7,8) 1.2663 calculate D2E/DX2 analytically ! ! D24 D(10,6,7,9) -148.1837 calculate D2E/DX2 analytically ! ! D25 D(10,6,7,11) 112.2221 calculate D2E/DX2 analytically ! ! D26 D(6,7,11,12) 174.713 calculate D2E/DX2 analytically ! ! D27 D(6,7,11,13) -71.0329 calculate D2E/DX2 analytically ! ! D28 D(6,7,11,14) 51.7938 calculate D2E/DX2 analytically ! ! D29 D(8,7,11,12) -61.2793 calculate D2E/DX2 analytically ! ! D30 D(8,7,11,13) 52.9748 calculate D2E/DX2 analytically ! ! D31 D(8,7,11,14) 175.8015 calculate D2E/DX2 analytically ! ! D32 D(9,7,11,12) 53.3011 calculate D2E/DX2 analytically ! ! D33 D(9,7,11,13) 167.5552 calculate D2E/DX2 analytically ! ! D34 D(9,7,11,14) -69.6181 calculate D2E/DX2 analytically ! ! D35 D(7,11,14,1) -0.3039 calculate D2E/DX2 analytically ! ! D36 D(7,11,14,15) -106.2255 calculate D2E/DX2 analytically ! ! D37 D(7,11,14,16) 105.3263 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) -106.2326 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 147.8457 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.6024 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) 106.0816 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.1599 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -148.2883 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398238 1.401526 0.502110 2 1 0 -0.324626 2.471435 0.366951 3 1 0 -0.148948 1.074215 1.505546 4 6 0 -1.295386 0.654851 -0.286447 5 1 0 -1.926959 1.175714 -1.005303 6 6 0 -1.253890 -0.726126 -0.284451 7 6 0 -0.310796 -1.415001 0.504742 8 1 0 -0.179521 -2.480586 0.376197 9 1 0 -0.085114 -1.070971 1.508685 10 1 0 -1.853248 -1.286506 -1.000940 11 6 0 1.461868 -0.668719 -0.248044 12 1 0 2.065325 -1.185320 0.487786 13 1 0 1.368941 -1.197407 -1.189199 14 6 0 1.426969 0.743404 -0.247477 15 1 0 1.305554 1.269730 -1.186076 16 1 0 1.995437 1.290088 0.493755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080922 0.000000 3 H 1.084510 1.810935 0.000000 4 C 1.408624 2.160852 2.168277 0.000000 5 H 2.158767 2.475772 3.078309 1.089466 0.000000 6 C 2.424401 3.392971 2.768793 1.381602 2.142346 7 C 2.817885 3.888902 2.687750 2.424806 3.406468 8 H 3.890307 4.954155 3.730010 3.393408 4.281426 9 H 2.687840 3.729553 2.146138 2.768703 3.841890 10 H 3.406131 4.281347 3.841889 2.142563 2.463327 11 C 2.882471 3.664744 2.950869 3.058719 3.931860 12 H 3.572271 4.370163 3.323302 3.908970 4.872589 13 H 3.569020 4.330147 3.837435 3.368154 4.065523 14 C 2.079997 2.536079 2.380345 2.724074 3.465548 15 H 2.402134 2.552151 3.065719 2.819982 3.238929 16 H 2.396282 2.606598 2.380905 3.441185 4.200648 6 7 8 9 10 6 C 0.000000 7 C 1.409539 0.000000 8 H 2.160753 1.081309 0.000000 9 H 2.168016 1.084984 1.810651 0.000000 10 H 1.089317 2.159340 2.474610 3.077494 0.000000 11 C 2.716609 2.065420 2.523231 2.375091 3.455215 12 H 3.438662 2.387256 2.594128 2.383212 4.193061 13 H 2.814235 2.395475 2.548479 3.067383 3.228913 14 C 3.057432 2.871302 3.655666 2.943205 3.930403 15 H 3.368549 3.560791 4.325623 3.830741 4.067757 16 H 3.902416 3.554763 4.354566 3.306565 4.866757 11 12 13 14 15 11 C 0.000000 12 H 1.082812 0.000000 13 H 1.083476 1.815868 0.000000 14 C 1.412554 2.160575 2.157998 0.000000 15 H 2.159149 3.066975 2.467953 1.082926 0.000000 16 H 2.161455 2.476402 3.067974 1.082333 1.816091 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398240 -1.401525 0.502110 2 1 0 0.324630 -2.471434 0.366951 3 1 0 0.148950 -1.074215 1.505546 4 6 0 1.295387 -0.654849 -0.286447 5 1 0 1.926961 -1.175711 -1.005303 6 6 0 1.253889 0.726128 -0.284451 7 6 0 0.310794 1.415002 0.504742 8 1 0 0.179517 2.480586 0.376197 9 1 0 0.085112 1.070971 1.508685 10 1 0 1.853246 1.286509 -1.000940 11 6 0 -1.461869 0.668717 -0.248044 12 1 0 -2.065327 1.185317 0.487786 13 1 0 -1.368943 1.197405 -1.189199 14 6 0 -1.426968 -0.743406 -0.247477 15 1 0 -1.305552 -1.269732 -1.186076 16 1 0 -1.995435 -1.290091 0.493755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4082104 3.8548754 2.4486320 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.752564805623 -2.648499110205 0.948850388583 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.613461283106 -4.670334313552 0.693436894189 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 0.281474060925 -2.029971658364 2.845069620461 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.447926734318 -1.237485336384 -0.541306381587 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.641428196550 -2.221771989651 -1.899747350568 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.369506789608 1.372182873167 -0.537534488225 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 C7 Shell 7 SP 6 bf 16 - 19 0.587315482013 2.673965320679 0.953824147765 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 20 - 20 0.339238698456 4.687628774193 0.710909302013 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 21 - 21 0.160839272765 2.023842206888 2.851001470793 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 3.502127695138 2.431149282741 -1.891502475451 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.762531912741 1.263691756285 -0.468735228905 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -3.902901823080 2.239924475546 0.921781951456 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -2.586926813623 2.262767546381 -2.247260427501 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -2.696578404068 -1.404833881884 -0.467663754188 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.467135831030 -2.399445538330 -2.241358812788 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -3.770825707725 -2.437918515797 0.933061726743 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 143.7569449327 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) = 0.110561411976 A.U. after 16 cycles NFock= 15 Conv=0.17D-08 -V/T= 1.0053 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 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= 48 RMS=1.66D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.26D-03 Max=3.46D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.61D-04 Max=5.53D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.32D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.01D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.87D-06 Max=1.86D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.01D-07 Max=6.50D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.59D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.21D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.89D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 -- -1.05055 -0.94842 -0.91752 -0.80710 -0.75065 Alpha occ. eigenvalues -- -0.65439 -0.61605 -0.58583 -0.52491 -0.50893 Alpha occ. eigenvalues -- -0.49744 -0.46715 -0.46058 -0.43916 -0.43005 Alpha occ. eigenvalues -- -0.32720 -0.32419 Alpha virt. eigenvalues -- 0.02121 0.02897 0.10000 0.18881 0.18976 Alpha virt. eigenvalues -- 0.20174 0.21064 0.21618 0.21682 0.22745 Alpha virt. eigenvalues -- 0.23067 0.23428 0.23973 0.24064 0.24274 Alpha virt. eigenvalues -- 0.24315 0.24914 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05055 -0.94842 -0.91752 -0.80710 -0.75065 1 1 C 1S 0.34274 -0.07116 -0.47061 0.38117 0.04659 2 1PX 0.04313 -0.11823 -0.05337 -0.04144 0.16439 3 1PY 0.09787 -0.03893 0.01581 -0.08518 0.02376 4 1PZ -0.05499 0.02972 0.04906 0.11487 -0.04014 5 2 H 1S 0.12038 -0.01049 -0.23190 0.22033 -0.00117 6 3 H 1S 0.15634 -0.00595 -0.18116 0.23852 -0.02047 7 4 C 1S 0.43476 -0.30478 -0.27403 -0.25606 0.18250 8 1PX -0.08618 -0.02013 0.07338 -0.14665 0.01869 9 1PY 0.07910 -0.07710 0.20688 -0.21109 -0.12386 10 1PZ 0.05438 -0.00601 -0.06005 0.17078 0.00751 11 5 H 1S 0.14419 -0.12545 -0.13409 -0.16986 0.12200 12 6 C 1S 0.43538 -0.29723 0.28005 -0.25804 -0.18095 13 1PX -0.08184 -0.02739 -0.08483 -0.15885 -0.00949 14 1PY -0.08379 0.08124 0.20033 0.19996 -0.12570 15 1PZ 0.05421 -0.00410 0.06027 0.17096 -0.01065 16 7 C 1S 0.34508 -0.05690 0.47159 0.37939 -0.04970 17 1PX 0.04850 -0.12046 0.05553 -0.04695 -0.16680 18 1PY -0.09478 0.03180 0.01927 0.08236 0.01462 19 1PZ -0.05535 0.02773 -0.04922 0.11580 0.03722 20 8 H 1S 0.12152 -0.00381 0.23219 0.21962 0.00005 21 9 H 1S 0.15726 -0.00069 0.18079 0.23801 0.01676 22 10 H 1S 0.14447 -0.12189 0.13687 -0.17091 -0.12005 23 11 C 1S 0.26739 0.50843 0.12039 -0.13090 0.41403 24 1PX 0.04634 -0.04726 0.03413 0.06568 -0.05639 25 1PY -0.05634 -0.13633 0.09167 0.08567 0.26814 26 1PZ 0.01104 -0.00780 0.01224 0.06208 -0.00944 27 12 H 1S 0.10830 0.21848 0.07765 -0.02928 0.28863 28 13 H 1S 0.11497 0.20512 0.08038 -0.06374 0.27262 29 14 C 1S 0.26575 0.50477 -0.13615 -0.13490 -0.41400 30 1PX 0.04285 -0.05446 -0.03584 0.06959 0.04109 31 1PY 0.05962 0.13616 0.08486 -0.07951 0.27134 32 1PZ 0.01075 -0.00810 -0.01124 0.06141 0.00807 33 15 H 1S 0.11413 0.20275 -0.08707 -0.06571 -0.27286 34 16 H 1S 0.10760 0.21594 -0.08451 -0.03161 -0.28895 6 7 8 9 10 O O O O O Eigenvalues -- -0.65439 -0.61605 -0.58583 -0.52491 -0.50893 1 1 C 1S 0.23546 0.05489 -0.00885 -0.00377 0.02050 2 1PX -0.14038 0.01683 -0.07501 -0.21414 -0.00678 3 1PY -0.12488 -0.34109 -0.08840 -0.06165 -0.03970 4 1PZ 0.25047 -0.14983 0.17202 0.33353 0.12316 5 2 H 1S 0.18169 0.26132 0.04463 0.02866 0.02194 6 3 H 1S 0.24348 -0.13881 0.11263 0.24676 0.09212 7 4 C 1S -0.28724 0.00672 0.01958 -0.02392 -0.02538 8 1PX -0.07929 0.16096 0.20876 0.20836 0.13936 9 1PY 0.17634 -0.28612 0.04869 0.28923 -0.09058 10 1PZ 0.11104 -0.23883 -0.10864 -0.13004 -0.08180 11 5 H 1S -0.26663 0.25728 0.12391 0.03775 0.11907 12 6 C 1S 0.28743 0.00531 0.02170 -0.02524 -0.02156 13 1PX 0.06844 0.14333 0.21281 0.22514 0.12731 14 1PY 0.18234 0.29517 -0.03437 -0.27642 0.09896 15 1PZ -0.11185 -0.23704 -0.10997 -0.13026 -0.07197 16 7 C 1S -0.23499 0.05615 -0.01089 -0.00350 0.02318 17 1PX 0.14656 -0.00311 -0.08001 -0.21741 -0.00365 18 1PY -0.11380 0.34308 0.08280 0.05030 0.01166 19 1PZ -0.25261 -0.14694 0.17137 0.33244 0.13330 20 8 H 1S -0.18013 0.26254 0.04355 0.03062 0.00230 21 9 H 1S -0.24455 -0.13753 0.11114 0.24548 0.10485 22 10 H 1S 0.26771 0.25584 0.12650 0.03632 0.11391 23 11 C 1S 0.13657 0.00437 -0.00175 -0.01643 0.03473 24 1PX -0.04160 -0.01696 -0.20904 0.08284 0.15269 25 1PY 0.08248 0.10458 0.03379 0.16134 -0.55846 26 1PZ -0.05602 -0.12432 0.42629 -0.23107 -0.00763 27 12 H 1S 0.07440 -0.01176 0.28473 -0.08693 -0.24418 28 13 H 1S 0.12177 0.11193 -0.24664 0.19191 -0.16980 29 14 C 1S -0.13622 0.00708 -0.00247 -0.01657 0.03335 30 1PX 0.03740 -0.01224 -0.20556 0.09166 0.12403 31 1PY 0.08525 -0.10686 -0.04320 -0.15715 0.56563 32 1PZ 0.05072 -0.12480 0.42690 -0.23313 -0.01206 33 15 H 1S -0.11895 0.11401 -0.24716 0.19331 -0.16837 34 16 H 1S -0.07646 -0.01050 0.28419 -0.08848 -0.24650 11 12 13 14 15 O O O O O Eigenvalues -- -0.49744 -0.46715 -0.46058 -0.43916 -0.43005 1 1 C 1S 0.04612 -0.01284 0.06307 -0.00055 -0.02349 2 1PX 0.07409 0.31369 0.09614 0.13611 -0.10198 3 1PY 0.48130 0.10842 0.04969 -0.32239 0.02567 4 1PZ 0.16877 0.19178 -0.27877 -0.01044 0.26391 5 2 H 1S -0.35365 -0.12812 0.02062 0.25471 -0.05561 6 3 H 1S 0.21616 0.10059 -0.16953 -0.13535 0.19230 7 4 C 1S 0.07115 0.01625 -0.05067 0.04327 0.01756 8 1PX -0.11081 0.23995 -0.26670 0.07433 0.17926 9 1PY -0.01412 -0.25308 0.02862 0.33056 0.00603 10 1PZ 0.17050 0.26338 0.19628 0.23857 -0.14891 11 5 H 1S -0.08773 0.07974 -0.26911 -0.20197 0.18202 12 6 C 1S -0.07229 0.02090 0.05052 0.04238 -0.01756 13 1PX 0.12184 0.23816 0.25034 0.08815 -0.18195 14 1PY 0.00407 0.26883 0.02269 -0.32654 -0.00076 15 1PZ -0.16987 0.25572 -0.20818 0.24474 0.14641 16 7 C 1S -0.04516 -0.01683 -0.06213 0.00016 0.02376 17 1PX -0.09653 0.31742 -0.11740 0.12464 0.09984 18 1PY 0.47636 -0.09331 0.05389 0.33155 0.02874 19 1PZ -0.15797 0.21282 0.26531 -0.01414 -0.26515 20 8 H 1S 0.35199 -0.13303 -0.00806 0.25693 0.05273 21 9 H 1S -0.21002 0.11525 0.15991 -0.13952 -0.19217 22 10 H 1S 0.09536 0.09424 0.25963 -0.20917 -0.17987 23 11 C 1S -0.02612 -0.00084 -0.00093 -0.00105 -0.00213 24 1PX 0.01268 -0.28604 -0.13483 -0.20560 -0.14004 25 1PY -0.01989 0.02265 -0.00589 -0.16064 -0.00451 26 1PZ -0.06208 -0.16712 0.29374 -0.07546 0.36153 27 12 H 1S -0.05662 0.03837 0.22336 -0.01625 0.26321 28 13 H 1S 0.02801 0.08779 -0.21528 -0.02957 -0.26978 29 14 C 1S 0.02833 -0.00121 0.00090 0.00004 0.00211 30 1PX -0.00786 -0.27194 0.14699 -0.21209 0.14015 31 1PY 0.01148 -0.03665 0.00608 0.14994 0.00251 32 1PZ 0.05975 -0.18416 -0.28555 -0.07232 -0.35960 33 15 H 1S -0.03682 0.09969 0.20939 -0.03172 0.26805 34 16 H 1S 0.04336 0.02104 -0.22618 -0.01598 -0.26284 16 17 18 19 20 O O V V V Eigenvalues -- -0.32720 -0.32419 0.02121 0.02897 0.10000 1 1 C 1S 0.07128 -0.00756 -0.10422 0.01672 0.06239 2 1PX -0.44079 -0.18934 0.48895 0.01901 -0.35073 3 1PY 0.15628 0.04070 -0.15002 0.01051 0.09988 4 1PZ -0.19555 -0.15633 0.25820 0.01114 -0.16221 5 2 H 1S -0.04934 -0.01206 0.00552 -0.00025 0.02346 6 3 H 1S 0.03093 -0.10015 -0.00021 0.07986 -0.02443 7 4 C 1S 0.00199 0.00498 0.00001 -0.01369 0.04924 8 1PX -0.24975 0.30308 -0.12730 -0.38154 0.28284 9 1PY 0.03020 -0.00758 0.03467 0.00615 0.00621 10 1PZ -0.32537 0.24871 -0.13147 -0.35785 0.30578 11 5 H 1S 0.06160 0.02281 -0.04275 0.00929 0.00542 12 6 C 1S -0.00515 0.00294 -0.00202 0.01374 -0.04984 13 1PX 0.00522 0.39062 -0.19818 0.34585 -0.28292 14 1PY 0.02076 0.04770 -0.04706 0.01875 -0.01064 15 1PZ 0.09953 0.39650 -0.20010 0.32293 -0.30828 16 7 C 1S -0.05260 -0.05079 -0.09948 -0.03940 -0.06560 17 1PX 0.45008 0.11522 0.46647 0.08419 0.35318 18 1PY 0.17143 0.06903 0.16830 0.04733 0.12173 19 1PZ 0.24902 -0.00384 0.25237 0.04545 0.16660 20 8 H 1S 0.04641 0.01927 0.00622 0.00027 -0.02338 21 9 H 1S 0.03876 -0.09826 0.01682 -0.07863 0.02437 22 10 H 1S -0.06143 -0.01914 -0.03948 -0.01828 -0.00649 23 11 C 1S -0.02208 0.07681 0.05723 0.09459 0.07508 24 1PX -0.40748 0.30462 0.23078 0.46061 0.35030 25 1PY -0.04027 0.11383 0.05883 0.10382 0.08441 26 1PZ -0.17727 0.11399 0.09866 0.18902 0.14885 27 12 H 1S 0.06644 0.02294 0.05678 -0.03868 -0.00263 28 13 H 1S 0.07488 0.04031 0.05069 -0.02502 -0.00578 29 14 C 1S -0.02943 0.07290 0.07582 -0.07824 -0.07201 30 1PX 0.13476 0.50045 0.33602 -0.40558 -0.34810 31 1PY 0.04528 -0.08876 -0.06296 0.06726 0.06449 32 1PZ 0.07151 0.19821 0.13875 -0.16255 -0.14471 33 15 H 1S -0.08415 -0.01296 0.04383 0.03538 0.00727 34 16 H 1S -0.06482 -0.02260 0.04586 0.04849 0.00345 21 22 23 24 25 V V V V V Eigenvalues -- 0.18881 0.18976 0.20174 0.21064 0.21618 1 1 C 1S 0.17875 0.10521 -0.02765 -0.01322 -0.22043 2 1PX 0.21099 0.19866 -0.01577 -0.00762 -0.19302 3 1PY 0.13031 0.27349 -0.02543 -0.02982 0.00217 4 1PZ -0.28633 -0.11447 0.01880 -0.01591 0.31772 5 2 H 1S -0.04613 0.21807 0.00497 -0.02176 0.21247 6 3 H 1S 0.14426 -0.03387 0.00357 0.03146 -0.17935 7 4 C 1S -0.12220 0.02692 -0.00995 0.01392 0.38114 8 1PX 0.29954 0.12684 -0.00691 -0.00091 -0.24093 9 1PY 0.05061 0.54682 -0.08126 -0.00928 0.07394 10 1PZ -0.27896 -0.11038 0.01482 0.00607 0.15134 11 5 H 1S -0.27590 0.11176 -0.02052 -0.00926 -0.03764 12 6 C 1S -0.11701 -0.05047 0.01105 0.01184 -0.36677 13 1PX 0.33159 -0.09410 0.01079 0.00005 0.23181 14 1PY -0.14094 0.52066 -0.08006 0.01084 0.09776 15 1PZ -0.29619 0.05170 -0.01424 0.00532 -0.14649 16 7 C 1S 0.19813 -0.06577 0.02733 -0.01245 0.21207 17 1PX 0.25951 -0.16507 0.01627 -0.00856 0.18554 18 1PY -0.16801 0.23400 -0.02183 0.03039 0.04120 19 1PZ -0.30721 0.05342 -0.01896 -0.01776 -0.32480 20 8 H 1S -0.00165 -0.22555 -0.00770 -0.02371 -0.23305 21 9 H 1S 0.13589 0.06414 -0.00231 0.03356 0.19901 22 10 H 1S -0.24654 -0.16767 0.02054 -0.00973 0.02761 23 11 C 1S 0.00237 -0.03299 -0.26557 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0.02652 0.10212 -0.09526 -0.42722 0.04137 28 13 H 1S -0.04062 0.05051 -0.11864 -0.27108 0.05148 29 14 C 1S 0.00573 0.09198 0.11420 -0.42669 -0.05068 30 1PX -0.00137 -0.05443 -0.03228 0.16288 0.00398 31 1PY -0.00751 -0.01036 -0.07878 0.04905 0.03370 32 1PZ -0.03546 0.01860 -0.02661 -0.05195 0.02079 33 15 H 1S -0.03935 -0.04735 -0.12009 0.26404 0.05948 34 16 H 1S 0.02589 -0.10130 -0.09523 0.42359 0.03693 31 32 33 34 V V V V Eigenvalues -- 0.24064 0.24274 0.24315 0.24914 1 1 C 1S -0.15349 -0.03157 0.11509 -0.31629 2 1PX 0.03320 0.00512 -0.05281 0.01863 3 1PY 0.36703 0.08762 -0.01061 -0.05195 4 1PZ 0.03143 0.02368 0.06368 -0.18947 5 2 H 1S 0.40805 0.09886 -0.08539 0.13050 6 3 H 1S -0.01212 -0.01938 -0.13594 0.38785 7 4 C 1S -0.16703 -0.04495 0.02738 -0.09514 8 1PX 0.10770 0.02130 0.03611 -0.19688 9 1PY -0.31593 -0.08250 -0.01610 0.02715 10 1PZ -0.11696 -0.02339 -0.02531 0.24801 11 5 H 1S -0.13363 -0.02456 -0.05531 0.28801 12 6 C 1S 0.19154 0.04786 0.02675 0.09501 13 1PX -0.08181 -0.01262 0.04164 0.19379 14 1PY -0.30050 -0.08102 0.02624 0.03957 15 1PZ 0.10405 0.02000 -0.03318 -0.24648 16 7 C 1S 0.14130 0.03983 0.11766 0.31067 17 1PX -0.06187 -0.01438 -0.05215 -0.01308 18 1PY 0.34410 0.08502 -0.00060 -0.05284 19 1PZ -0.00959 -0.01745 0.06769 0.18624 20 8 H 1S -0.38002 -0.10237 -0.07915 -0.12755 21 9 H 1S -0.00231 0.00733 -0.14253 -0.38094 22 10 H 1S 0.09860 0.01809 -0.06544 -0.28685 23 11 C 1S 0.04775 -0.11584 -0.34793 -0.04623 24 1PX 0.03306 -0.14767 0.08443 -0.00954 25 1PY -0.02766 -0.02844 -0.25629 -0.01468 26 1PZ -0.10974 0.43921 0.03477 -0.01486 27 12 H 1S 0.06209 -0.23923 0.33559 0.04839 28 13 H 1S -0.10372 0.43655 0.34655 0.03385 29 14 C 1S -0.04455 0.08350 -0.36214 0.05145 30 1PX -0.03200 0.15593 0.05901 0.00935 31 1PY -0.03134 0.00229 0.26546 -0.01811 32 1PZ 0.10943 -0.43858 0.07226 0.01409 33 15 H 1S 0.10074 -0.40691 0.38913 -0.03922 34 16 H 1S -0.06552 0.27312 0.31975 -0.05348 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12479 2 1PX -0.02569 0.98230 3 1PY -0.03213 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0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12452 17 1PX 0.00000 0.98069 18 1PY 0.00000 0.00000 1.08193 19 1PZ 0.00000 0.00000 0.00000 1.07455 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86823 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85437 22 10 H 1S 0.00000 0.86226 23 11 C 1S 0.00000 0.00000 1.12054 24 1PX 0.00000 0.00000 0.00000 1.01961 25 1PY 0.00000 0.00000 0.00000 0.00000 1.01509 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11386 27 12 H 1S 0.00000 0.86527 28 13 H 1S 0.00000 0.00000 0.85944 29 14 C 1S 0.00000 0.00000 0.00000 1.12107 30 1PX 0.00000 0.00000 0.00000 0.00000 1.01811 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.01672 32 1PZ 0.00000 1.11399 33 15 H 1S 0.00000 0.00000 0.85935 34 16 H 1S 0.00000 0.00000 0.00000 0.86537 Gross orbital populations: 1 1 1 C 1S 1.12479 2 1PX 0.98230 3 1PY 1.08168 4 1PZ 1.07543 5 2 H 1S 0.86796 6 3 H 1S 0.85417 7 4 C 1S 1.10025 8 1PX 1.01312 9 1PY 0.99486 10 1PZ 1.04875 11 5 H 1S 0.86240 12 6 C 1S 1.10044 13 1PX 1.01020 14 1PY 0.99887 15 1PZ 1.04982 16 7 C 1S 1.12452 17 1PX 0.98069 18 1PY 1.08193 19 1PZ 1.07455 20 8 H 1S 0.86823 21 9 H 1S 0.85437 22 10 H 1S 0.86226 23 11 C 1S 1.12054 24 1PX 1.01961 25 1PY 1.01509 26 1PZ 1.11386 27 12 H 1S 0.86527 28 13 H 1S 0.85944 29 14 C 1S 1.12107 30 1PX 1.01811 31 1PY 1.01672 32 1PZ 1.11399 33 15 H 1S 0.85935 34 16 H 1S 0.86537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.264197 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867958 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.854168 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156993 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862397 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159333 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.261688 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.868234 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854367 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862260 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.269094 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865265 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859436 0.000000 0.000000 0.000000 14 C 0.000000 4.269895 0.000000 0.000000 15 H 0.000000 0.000000 0.859352 0.000000 16 H 0.000000 0.000000 0.000000 0.865366 Mulliken charges: 1 1 C -0.264197 2 H 0.132042 3 H 0.145832 4 C -0.156993 5 H 0.137603 6 C -0.159333 7 C -0.261688 8 H 0.131766 9 H 0.145633 10 H 0.137740 11 C -0.269094 12 H 0.134735 13 H 0.140564 14 C -0.269895 15 H 0.140648 16 H 0.134634 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013678 4 C -0.019390 6 C -0.021592 7 C 0.015712 11 C 0.006205 14 C 0.005387 APT charges: 1 1 C -0.264197 2 H 0.132042 3 H 0.145832 4 C -0.156993 5 H 0.137603 6 C -0.159333 7 C -0.261688 8 H 0.131766 9 H 0.145633 10 H 0.137740 11 C -0.269094 12 H 0.134735 13 H 0.140564 14 C -0.269895 15 H 0.140648 16 H 0.134634 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.013678 4 C -0.019390 6 C -0.021592 7 C 0.015712 11 C 0.006205 14 C 0.005387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6177 Y= -0.0087 Z= 0.1237 Tot= 0.6300 N-N= 1.437569449327D+02 E-N=-2.456702211883D+02 KE=-2.100235072399D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.050552 -1.069339 2 O -0.948416 -0.968841 3 O -0.917519 -0.936641 4 O -0.807096 -0.819922 5 O -0.750648 -0.776907 6 O -0.654395 -0.679654 7 O -0.616051 -0.611086 8 O -0.585826 -0.585445 9 O -0.524910 -0.498427 10 O -0.508932 -0.488221 11 O -0.497439 -0.507201 12 O -0.467148 -0.457965 13 O -0.460580 -0.479136 14 O -0.439158 -0.445890 15 O -0.430045 -0.456258 16 O -0.327196 -0.363223 17 O -0.324187 -0.357020 18 V 0.021214 -0.259140 19 V 0.028973 -0.256001 20 V 0.100000 -0.218578 21 V 0.188810 -0.179114 22 V 0.189760 -0.159853 23 V 0.201744 -0.153527 24 V 0.210645 -0.235752 25 V 0.216178 -0.194865 26 V 0.216822 -0.223332 27 V 0.227452 -0.239920 28 V 0.230669 -0.243282 29 V 0.234280 -0.246578 30 V 0.239728 -0.209410 31 V 0.240636 -0.182167 32 V 0.242740 -0.201939 33 V 0.243149 -0.229712 34 V 0.249139 -0.212870 Total kinetic energy from orbitals=-2.100235072399D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 58.473 -0.052 58.871 -1.673 -0.113 24.397 Calling FoFJK, ICntrl= 100147 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 0.027384545 -0.009884447 -0.011250133 2 1 -0.000000828 0.000008312 0.000004210 3 1 -0.000016623 0.000006428 0.000008290 4 6 -0.000005758 0.000007465 -0.000011864 5 1 -0.000005360 -0.000002893 0.000008066 6 6 0.000026083 -0.000009806 -0.000018650 7 6 0.026696968 0.011267381 -0.011318053 8 1 0.000005050 -0.000013099 -0.000010395 9 1 0.000003557 -0.000008824 -0.000019087 10 1 -0.000027226 0.000010790 0.000015375 11 6 -0.026705584 -0.011287745 0.011308991 12 1 -0.000005309 0.000012752 0.000022428 13 1 0.000015524 0.000013450 0.000011528 14 6 -0.027333730 0.009915106 0.011250065 15 1 -0.000031865 -0.000022468 0.000000245 16 1 0.000000554 -0.000012403 -0.000001016 ------------------------------------------------------------------- Cartesian Forces: Max 0.027384545 RMS 0.008993596 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030740775 RMS 0.004636338 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.12480 0.00095 0.00214 0.00898 0.01058 Eigenvalues --- 0.01654 0.01824 0.02288 0.02865 0.03004 Eigenvalues --- 0.03106 0.03141 0.03553 0.04173 0.04237 Eigenvalues --- 0.04356 0.04895 0.04929 0.05261 0.06348 Eigenvalues --- 0.06430 0.06786 0.07317 0.09886 0.10768 Eigenvalues --- 0.11003 0.13360 0.13385 0.25776 0.25869 Eigenvalues --- 0.25901 0.25999 0.26579 0.27057 0.27149 Eigenvalues --- 0.27524 0.27901 0.28112 0.40339 0.49743 Eigenvalues --- 0.50222 0.64053 Eigenvectors required to have negative eigenvalues: R11 R4 R14 R7 R3 1 0.59358 0.59344 -0.18846 -0.15888 -0.15820 D39 D43 R6 D4 D21 1 0.14626 -0.14528 0.13806 0.12675 -0.12665 RFO step: Lambda0=1.013574412D-02 Lambda=-5.63773583D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03228353 RMS(Int)= 0.00163497 Iteration 2 RMS(Cart)= 0.00131746 RMS(Int)= 0.00097745 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00097745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04265 0.00001 0.00000 0.00197 0.00197 2.04462 R2 2.04943 0.00000 0.00000 0.00105 0.00105 2.05048 R3 2.66191 -0.00065 0.00000 -0.05403 -0.05384 2.60807 R4 3.93062 -0.03074 0.00000 0.06100 0.06090 3.99153 R5 2.05879 0.00000 0.00000 0.00100 0.00100 2.05979 R6 2.61085 -0.00130 0.00000 0.04642 0.04676 2.65761 R7 2.66364 -0.00066 0.00000 -0.05561 -0.05545 2.60819 R8 2.05851 0.00000 0.00000 0.00120 0.00120 2.05972 R9 2.04338 0.00001 0.00000 0.00125 0.00125 2.04463 R10 2.05032 -0.00002 0.00000 0.00024 0.00024 2.05056 R11 3.90308 -0.03068 0.00000 0.08324 0.08310 3.98618 R12 2.04622 0.00001 0.00000 -0.00009 -0.00009 2.04613 R13 2.04747 -0.00002 0.00000 -0.00062 -0.00062 2.04685 R14 2.66934 0.00131 0.00000 -0.05854 -0.05888 2.61046 R15 2.04643 -0.00001 0.00000 0.00030 0.00030 2.04673 R16 2.04531 -0.00001 0.00000 0.00074 0.00074 2.04605 A1 1.98097 -0.00003 0.00000 -0.00002 -0.00189 1.97908 A2 2.09214 -0.00032 0.00000 0.01714 0.01637 2.10852 A3 1.78069 0.00076 0.00000 -0.00545 -0.00535 1.77534 A4 2.09946 0.00044 0.00000 0.02925 0.02670 2.12615 A5 1.60704 -0.00034 0.00000 -0.07350 -0.07281 1.53424 A6 1.76137 -0.00055 0.00000 -0.01706 -0.01658 1.74479 A7 2.07735 0.00055 0.00000 0.01748 0.01745 2.09480 A8 2.10586 -0.00109 0.00000 0.00155 0.00119 2.10705 A9 2.09006 0.00045 0.00000 -0.02273 -0.02265 2.06740 A10 2.10529 -0.00111 0.00000 0.00165 0.00127 2.10656 A11 2.09062 0.00045 0.00000 -0.02314 -0.02305 2.06757 A12 2.07715 0.00058 0.00000 0.01781 0.01780 2.09495 A13 2.09011 -0.00031 0.00000 0.01938 0.01839 2.10850 A14 2.09703 0.00044 0.00000 0.03142 0.02834 2.12537 A15 1.76562 -0.00055 0.00000 -0.02104 -0.02055 1.74507 A16 1.97928 -0.00003 0.00000 0.00181 -0.00042 1.97886 A17 1.78088 0.00075 0.00000 -0.00664 -0.00643 1.77445 A18 1.61497 -0.00035 0.00000 -0.07829 -0.07750 1.53747 A19 1.62908 -0.00066 0.00000 -0.06166 -0.06088 1.56820 A20 1.63752 -0.00069 0.00000 -0.05819 -0.05735 1.58017 A21 1.91757 0.00168 0.00000 -0.00016 -0.00027 1.91730 A22 1.98809 0.00014 0.00000 0.00532 0.00109 1.98918 A23 2.08339 -0.00056 0.00000 0.02694 0.02538 2.10878 A24 2.07834 0.00019 0.00000 0.02976 0.02787 2.10622 A25 1.91573 0.00172 0.00000 0.00222 0.00205 1.91778 A26 1.63102 -0.00073 0.00000 -0.05543 -0.05469 1.57633 A27 1.62509 -0.00067 0.00000 -0.05799 -0.05731 1.56778 A28 2.08093 0.00020 0.00000 0.02764 0.02604 2.10697 A29 2.08546 -0.00056 0.00000 0.02465 0.02341 2.10887 A30 1.98993 0.00014 0.00000 0.00369 -0.00004 1.98989 D1 -0.03140 -0.00011 0.00000 0.03393 0.03377 0.00237 D2 2.95896 -0.00070 0.00000 0.00392 0.00368 2.96263 D3 2.59068 0.00008 0.00000 0.13497 0.13568 2.72635 D4 -0.70216 -0.00051 0.00000 0.10497 0.10559 -0.59657 D5 -1.96565 -0.00053 0.00000 0.04507 0.04506 -1.92060 D6 1.02470 -0.00112 0.00000 0.01507 0.01497 1.03966 D7 -3.05923 -0.00047 0.00000 -0.02034 -0.01985 -3.07908 D8 -0.91626 -0.00007 0.00000 -0.01497 -0.01536 -0.93161 D9 1.07873 -0.00005 0.00000 -0.02133 -0.02047 1.05827 D10 1.22443 -0.00046 0.00000 -0.00114 -0.00065 1.22378 D11 -2.91578 -0.00006 0.00000 0.00423 0.00385 -2.91193 D12 -0.92079 -0.00004 0.00000 -0.00213 -0.00127 -0.92205 D13 -0.89440 -0.00075 0.00000 -0.01032 -0.01034 -0.90474 D14 1.24857 -0.00034 0.00000 -0.00495 -0.00585 1.24273 D15 -3.03962 -0.00033 0.00000 -0.01131 -0.01096 -3.05058 D16 -0.00241 0.00000 0.00000 0.00130 0.00130 -0.00110 D17 -2.99003 0.00057 0.00000 0.02749 0.02697 -2.96307 D18 2.98685 -0.00059 0.00000 -0.02544 -0.02490 2.96195 D19 -0.00077 -0.00001 0.00000 0.00075 0.00076 -0.00002 D20 -2.96669 0.00070 0.00000 0.00307 0.00342 -2.96328 D21 0.70810 0.00049 0.00000 -0.10846 -0.10920 0.59889 D22 -1.03015 0.00112 0.00000 -0.01123 -0.01106 -1.04121 D23 0.02210 0.00012 0.00000 -0.02647 -0.02622 -0.00412 D24 -2.58629 -0.00010 0.00000 -0.13801 -0.13884 -2.72514 D25 1.95864 0.00053 0.00000 -0.04077 -0.04070 1.91794 D26 3.04932 0.00031 0.00000 0.00904 0.00874 3.05806 D27 -1.23976 0.00032 0.00000 0.00278 0.00381 -1.23595 D28 0.90397 0.00073 0.00000 0.00818 0.00828 0.91225 D29 -1.06953 0.00005 0.00000 0.01944 0.01851 -1.05101 D30 0.92458 0.00005 0.00000 0.01318 0.01358 0.93816 D31 3.06831 0.00047 0.00000 0.01858 0.01805 3.08637 D32 0.93028 0.00004 0.00000 0.00040 -0.00057 0.92971 D33 2.92439 0.00005 0.00000 -0.00586 -0.00550 2.91889 D34 -1.21506 0.00046 0.00000 -0.00046 -0.00103 -1.21609 D35 -0.00530 -0.00001 0.00000 0.00106 0.00106 -0.00425 D36 -1.85399 -0.00038 0.00000 0.05486 0.05535 -1.79863 D37 1.83829 0.00002 0.00000 -0.05773 -0.05804 1.78025 D38 -1.85411 -0.00003 0.00000 0.06482 0.06521 -1.78890 D39 2.58039 -0.00039 0.00000 0.11862 0.11950 2.69990 D40 -0.01051 0.00001 0.00000 0.00604 0.00611 -0.00440 D41 1.85147 0.00037 0.00000 -0.05661 -0.05717 1.79430 D42 0.00279 0.00001 0.00000 -0.00281 -0.00288 -0.00009 D43 -2.58812 0.00041 0.00000 -0.11539 -0.11627 -2.70439 Item Value Threshold Converged? Maximum Force 0.030741 0.000450 NO RMS Force 0.004636 0.000300 NO Maximum Displacement 0.105671 0.001800 NO RMS Displacement 0.032148 0.001200 NO Predicted change in Energy= 2.372214D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415907 1.398303 0.510026 2 1 0 -0.329271 2.470165 0.390631 3 1 0 -0.093029 1.045840 1.484134 4 6 0 -1.280669 0.666821 -0.278568 5 1 0 -1.885408 1.167730 -1.034523 6 6 0 -1.240805 -0.738960 -0.275824 7 6 0 -0.334912 -1.416598 0.514811 8 1 0 -0.187839 -2.482380 0.400199 9 1 0 -0.033808 -1.042545 1.487893 10 1 0 -1.816037 -1.276415 -1.029648 11 6 0 1.471408 -0.650895 -0.260085 12 1 0 2.022890 -1.191659 0.498748 13 1 0 1.325200 -1.206967 -1.178027 14 6 0 1.434328 0.730002 -0.259065 15 1 0 1.258598 1.279455 -1.175740 16 1 0 1.952628 1.298430 0.502871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081965 0.000000 3 H 1.085065 1.811149 0.000000 4 C 1.380131 2.145935 2.158996 0.000000 5 H 2.144348 2.479710 3.093721 1.089994 0.000000 6 C 2.421964 3.401990 2.756874 1.406348 2.150954 7 C 2.816070 3.888750 2.657385 2.421682 3.388691 8 H 3.888930 4.954573 3.692187 3.401833 4.273578 9 H 2.657059 3.691939 2.089228 2.756262 3.830968 10 H 3.388964 4.273702 3.831544 2.151024 2.445134 11 C 2.890370 3.661541 2.892866 3.051334 3.895556 12 H 3.557493 4.353539 3.233342 3.869324 4.815851 13 H 3.559271 4.326576 3.764787 3.333266 3.995970 14 C 2.112225 2.561357 2.339085 2.715802 3.437090 15 H 2.379054 2.528366 2.992725 2.761905 3.149158 16 H 2.370651 2.567610 2.282848 3.385822 4.136567 6 7 8 9 10 6 C 0.000000 7 C 1.380196 0.000000 8 H 2.145987 1.081969 0.000000 9 H 2.158635 1.085112 1.811058 0.000000 10 H 1.089954 2.144467 2.479887 3.093388 0.000000 11 C 2.713688 2.109397 2.558010 2.339763 3.433773 12 H 3.384761 2.368562 2.561835 2.287061 4.132860 13 H 2.759961 2.380256 2.531159 2.996843 3.145506 14 C 3.051962 2.887384 3.658614 2.889500 3.896714 15 H 3.336295 3.558924 4.327490 3.762571 4.000900 16 H 3.867214 3.550262 4.345880 3.224339 4.814694 11 12 13 14 15 11 C 0.000000 12 H 1.082767 0.000000 13 H 1.083149 1.816199 0.000000 14 C 1.381395 2.147898 2.146683 0.000000 15 H 2.147082 3.081307 2.487315 1.083085 0.000000 16 H 2.147916 2.491083 3.081574 1.082724 1.816527 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388683 -1.406546 0.508284 2 1 0 0.278335 -2.476418 0.390609 3 1 0 0.078648 -1.046172 1.483669 4 6 0 1.264813 -0.694713 -0.285725 5 1 0 1.854598 -1.209344 -1.044273 6 6 0 1.255270 0.711602 -0.284422 7 6 0 0.368396 1.409450 0.510188 8 1 0 0.243721 2.478032 0.395101 9 1 0 0.064467 1.043008 1.485285 10 1 0 1.837943 1.235732 -1.041905 11 6 0 -1.458090 0.682041 -0.254259 12 1 0 -1.993757 1.235372 0.506839 13 1 0 -1.304803 1.233857 -1.173614 14 6 0 -1.450773 -0.699333 -0.251812 15 1 0 -1.291791 -1.253419 -1.168755 16 1 0 -1.977155 -1.255647 0.513518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4097350 3.8706960 2.4603566 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1000915955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fcl14\Desktop\upload\Jmol\ex1_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.000519 -0.001761 0.010764 Ang= 1.25 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) = 0.112872233890 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 1.0054 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 0.002863168 0.000774784 -0.000189117 2 1 -0.000157983 0.000174312 0.000273799 3 1 0.000125927 -0.000152023 0.000070292 4 6 -0.001313911 0.001670885 -0.000890828 5 1 -0.000004086 0.000025464 -0.000069535 6 6 -0.001195895 -0.001658108 -0.000987380 7 6 0.002917293 -0.000703246 -0.000138345 8 1 -0.000163459 -0.000216035 0.000264560 9 1 0.000195756 0.000167457 0.000068158 10 1 -0.000013747 -0.000026365 -0.000065557 11 6 -0.001316940 -0.002961942 0.000819112 12 1 0.000017841 -0.000068626 0.000258531 13 1 -0.000237679 0.000008250 -0.000216473 14 6 -0.001586971 0.002943058 0.000828111 15 1 -0.000190408 -0.000048512 -0.000219619 16 1 0.000061094 0.000070648 0.000194290 ------------------------------------------------------------------- Cartesian Forces: Max 0.002961942 RMS 0.001041597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002754044 RMS 0.000583423 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.12507 0.00096 0.00214 0.00929 0.01058 Eigenvalues --- 0.01707 0.01823 0.02287 0.02862 0.03003 Eigenvalues --- 0.03105 0.03122 0.03560 0.04172 0.04203 Eigenvalues --- 0.04353 0.04886 0.04919 0.05254 0.06345 Eigenvalues --- 0.06426 0.06773 0.07328 0.09851 0.10758 Eigenvalues --- 0.10995 0.13342 0.13362 0.25776 0.25869 Eigenvalues --- 0.25901 0.25999 0.26578 0.27059 0.27149 Eigenvalues --- 0.27523 0.27901 0.28111 0.40367 0.49736 Eigenvalues --- 0.50213 0.64176 Eigenvectors required to have negative eigenvalues: R4 R11 R14 R7 R3 1 -0.59459 -0.59318 0.18424 0.15476 0.15434 D39 D43 R6 D21 D4 1 -0.14960 0.14869 -0.14532 0.12949 -0.12914 RFO step: Lambda0=6.307508359D-05 Lambda=-9.38576796D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00584175 RMS(Int)= 0.00002990 Iteration 2 RMS(Cart)= 0.00002815 RMS(Int)= 0.00001302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04462 0.00013 0.00000 0.00006 0.00006 2.04468 R2 2.05048 0.00015 0.00000 0.00123 0.00123 2.05171 R3 2.60807 0.00186 0.00000 0.00037 0.00038 2.60845 R4 3.99153 -0.00178 0.00000 -0.00420 -0.00421 3.98732 R5 2.05979 0.00006 0.00000 -0.00069 -0.00069 2.05910 R6 2.65761 0.00271 0.00000 0.00805 0.00806 2.66567 R7 2.60819 0.00196 0.00000 -0.00079 -0.00079 2.60740 R8 2.05972 0.00007 0.00000 -0.00046 -0.00046 2.05926 R9 2.04463 0.00016 0.00000 -0.00042 -0.00042 2.04421 R10 2.05056 0.00017 0.00000 0.00069 0.00069 2.05126 R11 3.98618 -0.00181 0.00000 0.01633 0.01633 4.00251 R12 2.04613 0.00022 0.00000 -0.00030 -0.00030 2.04583 R13 2.04685 0.00021 0.00000 0.00001 0.00001 2.04686 R14 2.61046 0.00275 0.00000 0.00148 0.00148 2.61194 R15 2.04673 0.00019 0.00000 0.00068 0.00068 2.04741 R16 2.04605 0.00020 0.00000 0.00036 0.00036 2.04642 A1 1.97908 -0.00003 0.00000 -0.00069 -0.00067 1.97841 A2 2.10852 0.00002 0.00000 0.00235 0.00234 2.11085 A3 1.77534 0.00037 0.00000 0.00603 0.00602 1.78137 A4 2.12615 -0.00001 0.00000 -0.00168 -0.00169 2.12446 A5 1.53424 -0.00019 0.00000 -0.00650 -0.00650 1.52774 A6 1.74479 -0.00013 0.00000 -0.00003 -0.00004 1.74475 A7 2.09480 0.00004 0.00000 0.00187 0.00187 2.09666 A8 2.10705 -0.00007 0.00000 -0.00072 -0.00072 2.10633 A9 2.06740 0.00002 0.00000 -0.00155 -0.00155 2.06585 A10 2.10656 -0.00007 0.00000 -0.00004 -0.00004 2.10652 A11 2.06757 0.00002 0.00000 -0.00190 -0.00190 2.06567 A12 2.09495 0.00004 0.00000 0.00181 0.00181 2.09676 A13 2.10850 0.00002 0.00000 0.00353 0.00352 2.11202 A14 2.12537 0.00000 0.00000 -0.00018 -0.00024 2.12514 A15 1.74507 -0.00016 0.00000 -0.00295 -0.00295 1.74211 A16 1.97886 -0.00003 0.00000 0.00028 0.00030 1.97915 A17 1.77445 0.00039 0.00000 0.00643 0.00643 1.78088 A18 1.53747 -0.00023 0.00000 -0.01323 -0.01323 1.52424 A19 1.56820 -0.00020 0.00000 -0.00578 -0.00577 1.56243 A20 1.58017 -0.00021 0.00000 -0.00889 -0.00889 1.57128 A21 1.91730 0.00039 0.00000 -0.00023 -0.00023 1.91706 A22 1.98918 0.00010 0.00000 0.00467 0.00461 1.99379 A23 2.10878 -0.00004 0.00000 0.00191 0.00189 2.11067 A24 2.10622 -0.00006 0.00000 -0.00020 -0.00024 2.10598 A25 1.91778 0.00036 0.00000 0.00039 0.00038 1.91816 A26 1.57633 -0.00018 0.00000 -0.00226 -0.00226 1.57407 A27 1.56778 -0.00015 0.00000 -0.00251 -0.00250 1.56528 A28 2.10697 -0.00005 0.00000 -0.00192 -0.00193 2.10504 A29 2.10887 -0.00006 0.00000 0.00059 0.00059 2.10946 A30 1.98989 0.00010 0.00000 0.00334 0.00333 1.99322 D1 0.00237 0.00013 0.00000 0.01453 0.01453 0.01691 D2 2.96263 0.00004 0.00000 0.01177 0.01177 2.97441 D3 2.72635 0.00008 0.00000 0.01432 0.01432 2.74067 D4 -0.59657 -0.00001 0.00000 0.01156 0.01156 -0.58501 D5 -1.92060 -0.00023 0.00000 0.00616 0.00616 -1.91444 D6 1.03966 -0.00032 0.00000 0.00340 0.00340 1.04306 D7 -3.07908 -0.00009 0.00000 -0.01150 -0.01150 -3.09059 D8 -0.93161 -0.00015 0.00000 -0.01449 -0.01450 -0.94611 D9 1.05827 -0.00005 0.00000 -0.01116 -0.01117 1.04710 D10 1.22378 -0.00005 0.00000 -0.00973 -0.00973 1.21406 D11 -2.91193 -0.00010 0.00000 -0.01272 -0.01272 -2.92465 D12 -0.92205 0.00000 0.00000 -0.00940 -0.00939 -0.93144 D13 -0.90474 0.00000 0.00000 -0.00682 -0.00682 -0.91156 D14 1.24273 -0.00005 0.00000 -0.00981 -0.00981 1.23292 D15 -3.05058 0.00005 0.00000 -0.00648 -0.00648 -3.05706 D16 -0.00110 0.00000 0.00000 0.00248 0.00248 0.00137 D17 -2.96307 0.00008 0.00000 0.00313 0.00312 -2.95994 D18 2.96195 -0.00008 0.00000 0.00011 0.00011 2.96206 D19 -0.00002 -0.00001 0.00000 0.00076 0.00076 0.00074 D20 -2.96328 -0.00005 0.00000 -0.00650 -0.00651 -2.96978 D21 0.59889 -0.00004 0.00000 -0.01693 -0.01694 0.58196 D22 -1.04121 0.00033 0.00000 0.00080 0.00080 -1.04042 D23 -0.00412 -0.00013 0.00000 -0.00755 -0.00755 -0.01167 D24 -2.72514 -0.00012 0.00000 -0.01798 -0.01798 -2.74311 D25 1.91794 0.00025 0.00000 -0.00024 -0.00025 1.91770 D26 3.05806 -0.00007 0.00000 -0.00468 -0.00467 3.05339 D27 -1.23595 0.00003 0.00000 -0.00007 -0.00005 -1.23599 D28 0.91225 -0.00003 0.00000 -0.00423 -0.00422 0.90804 D29 -1.05101 0.00004 0.00000 0.00033 0.00033 -1.05068 D30 0.93816 0.00014 0.00000 0.00494 0.00496 0.94312 D31 3.08637 0.00008 0.00000 0.00078 0.00079 3.08715 D32 0.92971 -0.00002 0.00000 -0.00182 -0.00186 0.92786 D33 2.91889 0.00008 0.00000 0.00278 0.00277 2.92166 D34 -1.21609 0.00002 0.00000 -0.00138 -0.00140 -1.21749 D35 -0.00425 -0.00001 0.00000 0.00622 0.00621 0.00197 D36 -1.79863 0.00000 0.00000 0.00979 0.00979 -1.78885 D37 1.78025 0.00002 0.00000 0.00360 0.00360 1.78385 D38 -1.78890 0.00000 0.00000 0.01274 0.01274 -1.77616 D39 2.69990 0.00001 0.00000 0.01631 0.01632 2.71621 D40 -0.00440 0.00003 0.00000 0.01013 0.01013 0.00573 D41 1.79430 -0.00003 0.00000 -0.00533 -0.00534 1.78897 D42 -0.00009 -0.00002 0.00000 -0.00175 -0.00176 -0.00185 D43 -2.70439 0.00000 0.00000 -0.00794 -0.00795 -2.71233 Item Value Threshold Converged? Maximum Force 0.002754 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.021299 0.001800 NO RMS Displacement 0.005842 0.001200 NO Predicted change in Energy=-1.555253D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413419 1.397742 0.510727 2 1 0 -0.330808 2.471078 0.401902 3 1 0 -0.084652 1.036890 1.480510 4 6 0 -1.278979 0.668753 -0.279649 5 1 0 -1.880768 1.169408 -1.037599 6 6 0 -1.240961 -0.741345 -0.277841 7 6 0 -0.338976 -1.420593 0.515145 8 1 0 -0.194736 -2.487227 0.407127 9 1 0 -0.028983 -1.039544 1.483116 10 1 0 -1.814391 -1.275488 -1.035034 11 6 0 1.475176 -0.648898 -0.259076 12 1 0 2.020182 -1.188159 0.505255 13 1 0 1.322824 -1.207620 -1.174410 14 6 0 1.434167 0.732669 -0.261416 15 1 0 1.250610 1.277593 -1.179684 16 1 0 1.951081 1.305069 0.498760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081997 0.000000 3 H 1.085717 1.811321 0.000000 4 C 1.380330 2.147537 2.158727 0.000000 5 H 2.145358 2.483724 3.095879 1.089630 0.000000 6 C 2.425357 3.407358 2.755171 1.410611 2.153500 7 C 2.819321 3.893327 2.652514 2.425009 3.390611 8 H 3.892498 4.960175 3.685603 3.406971 4.277957 9 H 2.652111 3.685728 2.077182 2.754652 3.829175 10 H 3.390908 4.278149 3.829759 2.153449 2.445798 11 C 2.889312 3.665068 2.881164 3.053195 3.895471 12 H 3.550962 4.350615 3.214388 3.866350 4.812061 13 H 3.555579 4.330367 3.750655 3.330278 3.991488 14 C 2.110000 2.564604 2.331022 2.713960 3.432490 15 H 2.375062 2.535095 2.986218 2.753102 3.136466 16 H 2.366346 2.564367 2.275952 3.382914 4.130601 6 7 8 9 10 6 C 0.000000 7 C 1.379776 0.000000 8 H 2.147527 1.081749 0.000000 9 H 2.158421 1.085477 1.811356 0.000000 10 H 1.089712 2.144985 2.484235 3.095873 0.000000 11 C 2.717774 2.118037 2.571359 2.334594 3.437437 12 H 3.383480 2.370602 2.569645 2.275384 4.133288 13 H 2.755765 2.379398 2.538039 2.986314 3.141043 14 C 3.054389 2.895448 3.669878 2.885296 3.896704 15 H 3.331270 3.560820 4.333690 3.754595 3.991663 16 H 3.870407 3.560037 4.358261 3.222858 4.815659 11 12 13 14 15 11 C 0.000000 12 H 1.082606 0.000000 13 H 1.083151 1.818780 0.000000 14 C 1.382177 2.149599 2.147249 0.000000 15 H 2.146932 3.084022 2.486268 1.083445 0.000000 16 H 2.149136 2.494193 3.083474 1.082917 1.818953 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350534 -1.414856 0.510873 2 1 0 0.217181 -2.483337 0.404642 3 1 0 0.043623 -1.037201 1.481422 4 6 0 1.245579 -0.728711 -0.284998 5 1 0 1.819652 -1.258427 -1.044692 6 6 0 1.273718 0.681619 -0.285918 7 6 0 0.408320 1.403873 0.509831 8 1 0 0.313736 2.475896 0.400286 9 1 0 0.085374 1.039560 1.480008 10 1 0 1.867980 1.186892 -1.046855 11 6 0 -1.443647 0.716669 -0.254398 12 1 0 -1.959161 1.282297 0.511334 13 1 0 -1.269589 1.265947 -1.171576 14 6 0 -1.467464 -0.665303 -0.254082 15 1 0 -1.313990 -1.219924 -1.172066 16 1 0 -2.007052 -1.211436 0.509654 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3999006 3.8679847 2.4574735 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0613680605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fcl14\Desktop\upload\Jmol\ex1_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.000527 0.000190 0.012653 Ang= 1.45 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) = 0.112861776324 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 1.0054 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 0.000050149 -0.000096299 -0.000100503 2 1 0.000002614 -0.000019364 -0.000027020 3 1 -0.000084864 0.000043304 0.000030441 4 6 0.000087601 0.000302136 0.000018846 5 1 -0.000068061 0.000017472 0.000062153 6 6 0.000041990 -0.000218049 -0.000102151 7 6 0.000374200 0.000118277 -0.000162188 8 1 -0.000054062 -0.000031319 0.000010545 9 1 -0.000030458 -0.000051868 0.000046495 10 1 -0.000066443 -0.000014376 0.000058550 11 6 -0.000355226 0.000071866 0.000179495 12 1 0.000093897 0.000015444 -0.000020407 13 1 0.000006857 -0.000011693 -0.000017499 14 6 -0.000106360 -0.000108414 0.000061808 15 1 0.000082497 -0.000010039 -0.000016709 16 1 0.000025670 -0.000007079 -0.000021857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374200 RMS 0.000112529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250205 RMS 0.000049472 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.12315 0.00115 0.00255 0.00973 0.01058 Eigenvalues --- 0.01747 0.01828 0.02289 0.02864 0.03003 Eigenvalues --- 0.03104 0.03116 0.03569 0.04168 0.04190 Eigenvalues --- 0.04354 0.04885 0.04916 0.05255 0.06344 Eigenvalues --- 0.06419 0.06779 0.07340 0.09855 0.10751 Eigenvalues --- 0.10994 0.13339 0.13362 0.25776 0.25869 Eigenvalues --- 0.25901 0.25999 0.26578 0.27066 0.27149 Eigenvalues --- 0.27523 0.27901 0.28112 0.40467 0.49751 Eigenvalues --- 0.50223 0.64160 Eigenvectors required to have negative eigenvalues: R4 R11 R14 R3 R7 1 -0.60288 -0.58678 0.18712 0.15684 0.15509 R6 D43 D39 D21 D4 1 -0.14854 0.14851 -0.14560 0.12631 -0.12620 RFO step: Lambda0=2.574241627D-07 Lambda=-6.35989990D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00391061 RMS(Int)= 0.00001124 Iteration 2 RMS(Cart)= 0.00000817 RMS(Int)= 0.00000793 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04468 -0.00002 0.00000 -0.00061 -0.00061 2.04407 R2 2.05171 -0.00001 0.00000 -0.00065 -0.00065 2.05106 R3 2.60845 -0.00011 0.00000 -0.00182 -0.00182 2.60663 R4 3.98732 -0.00004 0.00000 0.02219 0.02219 4.00951 R5 2.05910 0.00000 0.00000 0.00021 0.00021 2.05931 R6 2.66567 0.00024 0.00000 0.00047 0.00048 2.66615 R7 2.60740 0.00005 0.00000 0.00117 0.00117 2.60857 R8 2.05926 0.00000 0.00000 -0.00023 -0.00023 2.05903 R9 2.04421 0.00002 0.00000 0.00070 0.00070 2.04491 R10 2.05126 0.00001 0.00000 0.00067 0.00067 2.05193 R11 4.00251 -0.00025 0.00000 -0.02100 -0.02100 3.98151 R12 2.04583 0.00003 0.00000 0.00087 0.00087 2.04670 R13 2.04686 0.00002 0.00000 0.00084 0.00084 2.04770 R14 2.61194 -0.00011 0.00000 -0.00048 -0.00049 2.61145 R15 2.04741 0.00000 0.00000 -0.00071 -0.00071 2.04671 R16 2.04642 -0.00001 0.00000 -0.00079 -0.00079 2.04563 A1 1.97841 0.00000 0.00000 0.00080 0.00079 1.97920 A2 2.11085 -0.00002 0.00000 0.00159 0.00158 2.11243 A3 1.78137 0.00003 0.00000 0.00013 0.00014 1.78150 A4 2.12446 0.00000 0.00000 0.00128 0.00125 2.12572 A5 1.52774 0.00001 0.00000 -0.00555 -0.00555 1.52219 A6 1.74475 0.00001 0.00000 -0.00387 -0.00387 1.74088 A7 2.09666 0.00001 0.00000 0.00029 0.00028 2.09695 A8 2.10633 -0.00002 0.00000 0.00040 0.00040 2.10673 A9 2.06585 0.00001 0.00000 -0.00046 -0.00046 2.06539 A10 2.10652 -0.00002 0.00000 -0.00014 -0.00013 2.10639 A11 2.06567 0.00001 0.00000 0.00017 0.00016 2.06583 A12 2.09676 0.00001 0.00000 -0.00001 -0.00001 2.09674 A13 2.11202 -0.00002 0.00000 -0.00169 -0.00170 2.11032 A14 2.12514 0.00001 0.00000 -0.00096 -0.00099 2.12415 A15 1.74211 0.00001 0.00000 0.00441 0.00442 1.74653 A16 1.97915 -0.00001 0.00000 -0.00116 -0.00117 1.97798 A17 1.78088 0.00006 0.00000 0.00053 0.00053 1.78142 A18 1.52424 0.00000 0.00000 0.00484 0.00484 1.52907 A19 1.56243 0.00000 0.00000 0.00383 0.00384 1.56627 A20 1.57128 -0.00002 0.00000 0.00385 0.00385 1.57514 A21 1.91706 0.00008 0.00000 0.00179 0.00178 1.91884 A22 1.99379 0.00001 0.00000 -0.00093 -0.00096 1.99283 A23 2.11067 -0.00002 0.00000 -0.00152 -0.00154 2.10913 A24 2.10598 -0.00001 0.00000 -0.00134 -0.00136 2.10462 A25 1.91816 0.00001 0.00000 -0.00155 -0.00156 1.91660 A26 1.57407 0.00002 0.00000 -0.00453 -0.00452 1.56955 A27 1.56528 0.00003 0.00000 -0.00367 -0.00367 1.56161 A28 2.10504 -0.00001 0.00000 0.00140 0.00138 2.10643 A29 2.10946 -0.00001 0.00000 0.00182 0.00181 2.11127 A30 1.99322 0.00000 0.00000 0.00073 0.00071 1.99393 D1 0.01691 -0.00003 0.00000 -0.00752 -0.00752 0.00939 D2 2.97441 -0.00003 0.00000 -0.00615 -0.00615 2.96826 D3 2.74067 -0.00009 0.00000 0.00320 0.00320 2.74388 D4 -0.58501 -0.00008 0.00000 0.00457 0.00457 -0.58044 D5 -1.91444 -0.00007 0.00000 -0.00560 -0.00560 -1.92004 D6 1.04306 -0.00006 0.00000 -0.00423 -0.00423 1.03884 D7 -3.09059 0.00000 0.00000 0.00240 0.00240 -3.08819 D8 -0.94611 0.00000 0.00000 0.00159 0.00159 -0.94452 D9 1.04710 0.00000 0.00000 0.00234 0.00234 1.04944 D10 1.21406 0.00000 0.00000 0.00276 0.00277 1.21682 D11 -2.92465 0.00000 0.00000 0.00196 0.00196 -2.92269 D12 -0.93144 0.00000 0.00000 0.00270 0.00271 -0.92873 D13 -0.91156 -0.00001 0.00000 0.00268 0.00268 -0.90888 D14 1.23292 -0.00001 0.00000 0.00188 0.00187 1.23479 D15 -3.05706 -0.00001 0.00000 0.00262 0.00262 -3.05444 D16 0.00137 -0.00001 0.00000 -0.00305 -0.00305 -0.00167 D17 -2.95994 -0.00003 0.00000 -0.00315 -0.00315 -2.96309 D18 2.96206 0.00000 0.00000 -0.00163 -0.00162 2.96043 D19 0.00074 -0.00002 0.00000 -0.00173 -0.00173 -0.00098 D20 -2.96978 -0.00003 0.00000 -0.00645 -0.00645 -2.97623 D21 0.58196 0.00005 0.00000 0.00499 0.00498 0.58694 D22 -1.04042 0.00004 0.00000 -0.00337 -0.00337 -1.04379 D23 -0.01167 -0.00001 0.00000 -0.00633 -0.00633 -0.01800 D24 -2.74311 0.00006 0.00000 0.00510 0.00510 -2.73801 D25 1.91770 0.00006 0.00000 -0.00325 -0.00325 1.91445 D26 3.05339 -0.00001 0.00000 0.00229 0.00230 3.05569 D27 -1.23599 0.00000 0.00000 0.00131 0.00132 -1.23468 D28 0.90804 -0.00001 0.00000 0.00192 0.00193 0.90996 D29 -1.05068 -0.00001 0.00000 0.00233 0.00233 -1.04835 D30 0.94312 0.00000 0.00000 0.00135 0.00135 0.94447 D31 3.08715 -0.00001 0.00000 0.00196 0.00196 3.08911 D32 0.92786 -0.00002 0.00000 0.00219 0.00219 0.93004 D33 2.92166 -0.00001 0.00000 0.00121 0.00121 2.92287 D34 -1.21749 -0.00002 0.00000 0.00182 0.00182 -1.21568 D35 0.00197 -0.00001 0.00000 -0.00234 -0.00234 -0.00037 D36 -1.78885 -0.00004 0.00000 0.00376 0.00376 -1.78509 D37 1.78385 0.00002 0.00000 -0.00715 -0.00716 1.77670 D38 -1.77616 -0.00006 0.00000 -0.00767 -0.00766 -1.78382 D39 2.71621 -0.00008 0.00000 -0.00157 -0.00156 2.71465 D40 0.00573 -0.00003 0.00000 -0.01248 -0.01248 -0.00675 D41 1.78897 0.00001 0.00000 0.00308 0.00308 1.79204 D42 -0.00185 -0.00002 0.00000 0.00918 0.00918 0.00733 D43 -2.71233 0.00004 0.00000 -0.00173 -0.00174 -2.71407 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.012181 0.001800 NO RMS Displacement 0.003912 0.001200 NO Predicted change in Energy=-3.057545D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419865 1.401537 0.512420 2 1 0 -0.335521 2.474237 0.401854 3 1 0 -0.087189 1.040497 1.480416 4 6 0 -1.281280 0.670627 -0.279028 5 1 0 -1.884926 1.169683 -1.036715 6 6 0 -1.238830 -0.739599 -0.278510 7 6 0 -0.332866 -1.416847 0.512726 8 1 0 -0.190866 -2.484317 0.406302 9 1 0 -0.026408 -1.036858 1.482638 10 1 0 -1.811864 -1.274981 -1.034955 11 6 0 1.472943 -0.653194 -0.258643 12 1 0 2.021138 -1.193062 0.503627 13 1 0 1.322364 -1.210454 -1.175686 14 6 0 1.437463 0.728266 -0.261419 15 1 0 1.252078 1.274629 -1.178023 16 1 0 1.950999 1.300163 0.500828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081676 0.000000 3 H 1.085376 1.811236 0.000000 4 C 1.379368 2.147340 2.158310 0.000000 5 H 2.144756 2.484351 3.095884 1.089741 0.000000 6 C 2.425023 3.406994 2.754785 1.410865 2.153526 7 C 2.819727 3.892665 2.652418 2.425678 3.391135 8 H 3.894042 4.960666 3.686296 3.407690 4.278300 9 H 2.653659 3.686657 2.078245 2.755663 3.830150 10 H 3.390542 4.277925 3.829234 2.153679 2.445756 11 C 2.898134 3.672550 2.885641 3.055922 3.899174 12 H 3.562375 4.360422 3.223033 3.871930 4.817940 13 H 3.564767 4.337530 3.756128 3.334879 3.996383 14 C 2.121742 2.575232 2.335817 2.719411 3.440087 15 H 2.380987 2.540776 2.985926 2.755161 3.141938 16 H 2.373059 2.572241 2.276232 3.384098 4.134657 6 7 8 9 10 6 C 0.000000 7 C 1.380395 0.000000 8 H 2.147379 1.082119 0.000000 9 H 2.158697 1.085835 1.811265 0.000000 10 H 1.089592 2.145432 2.483415 3.095614 0.000000 11 C 2.713222 2.106922 2.561918 2.329659 3.432089 12 H 3.383010 2.364634 2.563157 2.274930 4.131083 13 H 2.754332 2.373419 2.532839 2.985968 3.138049 14 C 3.052453 2.887019 3.663059 2.881027 3.894802 15 H 3.327291 3.551721 4.326875 3.749215 3.988574 16 H 3.865619 3.549412 4.349576 3.214928 4.811355 11 12 13 14 15 11 C 0.000000 12 H 1.083065 0.000000 13 H 1.083596 1.818977 0.000000 14 C 1.381919 2.148831 2.146572 0.000000 15 H 2.147217 3.083649 2.486078 1.083071 0.000000 16 H 2.149637 2.494213 3.083680 1.082500 1.818703 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434871 -1.397813 0.509669 2 1 0 0.359146 -2.471193 0.399457 3 1 0 0.103574 -1.039608 1.479191 4 6 0 1.286405 -0.659610 -0.285692 5 1 0 1.890797 -1.153520 -1.046152 6 6 0 1.231969 0.750205 -0.284933 7 6 0 0.323911 1.419729 0.510466 8 1 0 0.172353 2.485952 0.404727 9 1 0 0.025141 1.037155 1.481758 10 1 0 1.796958 1.290435 -1.043978 11 6 0 -1.478852 0.640743 -0.252649 12 1 0 -2.028121 1.175935 0.512140 13 1 0 -1.337219 1.199258 -1.170354 14 6 0 -1.431640 -0.740366 -0.255633 15 1 0 -1.245816 -1.285138 -1.173094 16 1 0 -1.936798 -1.316604 0.508939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4000122 3.8670186 2.4567487 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0562804463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fcl14\Desktop\upload\Jmol\ex1_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999618 -0.001001 0.000006 -0.027635 Ang= -3.17 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) = 0.112863695883 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 1.0054 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 0.000417492 -0.000026882 -0.000070268 2 1 -0.000049344 0.000037028 0.000009361 3 1 -0.000002884 0.000035353 0.000042078 4 6 -0.000032497 0.000036545 -0.000165205 5 1 -0.000042513 0.000009032 0.000035557 6 6 0.000074495 -0.000205248 0.000076858 7 6 -0.000195363 0.000015262 0.000019701 8 1 0.000032515 0.000040087 -0.000043071 9 1 -0.000059659 -0.000023684 -0.000007845 10 1 -0.000032201 -0.000012451 0.000031570 11 6 0.000098352 0.000018983 -0.000058434 12 1 0.000026767 0.000016442 -0.000036771 13 1 0.000031694 0.000008914 0.000016581 14 6 -0.000328973 0.000032975 0.000161428 15 1 0.000025456 0.000018753 -0.000024933 16 1 0.000036662 -0.000001107 0.000013393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417492 RMS 0.000099858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254924 RMS 0.000046525 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.12315 0.00105 0.00740 0.00977 0.01060 Eigenvalues --- 0.01750 0.01831 0.02300 0.02928 0.03004 Eigenvalues --- 0.03094 0.03114 0.03554 0.04164 0.04184 Eigenvalues --- 0.04370 0.04884 0.04917 0.05255 0.06347 Eigenvalues --- 0.06418 0.06806 0.07361 0.09958 0.10756 Eigenvalues --- 0.10994 0.13339 0.13362 0.25776 0.25869 Eigenvalues --- 0.25901 0.25999 0.26577 0.27069 0.27149 Eigenvalues --- 0.27523 0.27902 0.28118 0.40527 0.49897 Eigenvalues --- 0.50231 0.64160 Eigenvectors required to have negative eigenvalues: R11 R4 R14 R7 R3 1 -0.59988 -0.59028 0.18660 0.15757 0.15373 R6 D43 D39 D4 D21 1 -0.14847 0.14819 -0.14530 -0.12604 0.12532 RFO step: Lambda0=7.188646635D-08 Lambda=-7.02594122D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00249060 RMS(Int)= 0.00000466 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04407 0.00003 0.00000 0.00045 0.00045 2.04453 R2 2.05106 0.00002 0.00000 0.00037 0.00037 2.05143 R3 2.60663 0.00017 0.00000 0.00079 0.00079 2.60742 R4 4.00951 -0.00025 0.00000 -0.01338 -0.01338 3.99613 R5 2.05931 0.00000 0.00000 -0.00012 -0.00012 2.05919 R6 2.66615 0.00014 0.00000 0.00019 0.00020 2.66634 R7 2.60857 -0.00013 0.00000 -0.00115 -0.00115 2.60742 R8 2.05903 0.00000 0.00000 0.00016 0.00016 2.05919 R9 2.04491 -0.00003 0.00000 -0.00039 -0.00039 2.04452 R10 2.05193 -0.00003 0.00000 -0.00050 -0.00050 2.05143 R11 3.98151 0.00013 0.00000 0.01445 0.01445 3.99596 R12 2.04670 -0.00002 0.00000 -0.00052 -0.00052 2.04618 R13 2.04770 -0.00002 0.00000 -0.00050 -0.00050 2.04720 R14 2.61145 0.00001 0.00000 -0.00029 -0.00029 2.61116 R15 2.04671 0.00003 0.00000 0.00049 0.00049 2.04719 R16 2.04563 0.00003 0.00000 0.00056 0.00056 2.04618 A1 1.97920 -0.00001 0.00000 -0.00060 -0.00061 1.97859 A2 2.11243 -0.00001 0.00000 -0.00123 -0.00124 2.11119 A3 1.78150 0.00004 0.00000 -0.00027 -0.00027 1.78123 A4 2.12572 0.00000 0.00000 -0.00055 -0.00056 2.12516 A5 1.52219 0.00001 0.00000 0.00334 0.00334 1.52553 A6 1.74088 0.00000 0.00000 0.00311 0.00311 1.74399 A7 2.09695 0.00000 0.00000 -0.00013 -0.00013 2.09681 A8 2.10673 -0.00001 0.00000 0.00005 0.00006 2.10679 A9 2.06539 0.00001 0.00000 0.00011 0.00011 2.06550 A10 2.10639 -0.00001 0.00000 0.00040 0.00040 2.10679 A11 2.06583 0.00000 0.00000 -0.00033 -0.00033 2.06550 A12 2.09674 0.00001 0.00000 0.00007 0.00007 2.09681 A13 2.11032 -0.00001 0.00000 0.00087 0.00087 2.11119 A14 2.12415 0.00000 0.00000 0.00101 0.00100 2.12514 A15 1.74653 0.00000 0.00000 -0.00263 -0.00262 1.74391 A16 1.97798 0.00001 0.00000 0.00064 0.00063 1.97861 A17 1.78142 0.00000 0.00000 -0.00028 -0.00029 1.78113 A18 1.52907 0.00000 0.00000 -0.00336 -0.00336 1.52572 A19 1.56627 0.00005 0.00000 -0.00237 -0.00237 1.56390 A20 1.57514 0.00001 0.00000 -0.00284 -0.00283 1.57230 A21 1.91884 -0.00003 0.00000 -0.00103 -0.00103 1.91781 A22 1.99283 0.00000 0.00000 0.00040 0.00039 1.99323 A23 2.10913 -0.00002 0.00000 0.00106 0.00105 2.11018 A24 2.10462 0.00001 0.00000 0.00108 0.00108 2.10570 A25 1.91660 0.00007 0.00000 0.00130 0.00130 1.91790 A26 1.56955 -0.00001 0.00000 0.00263 0.00264 1.57219 A27 1.56161 -0.00003 0.00000 0.00225 0.00226 1.56387 A28 2.10643 -0.00002 0.00000 -0.00070 -0.00071 2.10572 A29 2.11127 0.00000 0.00000 -0.00109 -0.00110 2.11017 A30 1.99393 0.00000 0.00000 -0.00068 -0.00069 1.99324 D1 0.00939 0.00002 0.00000 0.00300 0.00300 0.01238 D2 2.96826 0.00004 0.00000 0.00324 0.00324 2.97150 D3 2.74388 -0.00003 0.00000 -0.00420 -0.00420 2.73968 D4 -0.58044 -0.00001 0.00000 -0.00395 -0.00395 -0.58438 D5 -1.92004 -0.00002 0.00000 0.00164 0.00164 -1.91840 D6 1.03884 0.00000 0.00000 0.00189 0.00189 1.04072 D7 -3.08819 0.00002 0.00000 0.00055 0.00055 -3.08764 D8 -0.94452 0.00001 0.00000 0.00122 0.00122 -0.94330 D9 1.04944 0.00001 0.00000 0.00050 0.00050 1.04994 D10 1.21682 0.00002 0.00000 0.00047 0.00048 1.21730 D11 -2.92269 0.00002 0.00000 0.00114 0.00114 -2.92155 D12 -0.92873 0.00002 0.00000 0.00042 0.00042 -0.92831 D13 -0.90888 0.00002 0.00000 0.00030 0.00030 -0.90859 D14 1.23479 0.00001 0.00000 0.00096 0.00096 1.23575 D15 -3.05444 0.00001 0.00000 0.00024 0.00024 -3.05420 D16 -0.00167 0.00002 0.00000 0.00167 0.00167 -0.00001 D17 -2.96309 0.00002 0.00000 0.00082 0.00082 -2.96227 D18 2.96043 0.00003 0.00000 0.00189 0.00189 2.96232 D19 -0.00098 0.00004 0.00000 0.00104 0.00104 0.00005 D20 -2.97623 0.00005 0.00000 0.00472 0.00472 -2.97151 D21 0.58694 0.00005 0.00000 -0.00258 -0.00258 0.58436 D22 -1.04379 0.00005 0.00000 0.00287 0.00287 -1.04092 D23 -0.01800 0.00005 0.00000 0.00554 0.00554 -0.01245 D24 -2.73801 0.00005 0.00000 -0.00176 -0.00176 -2.73977 D25 1.91445 0.00004 0.00000 0.00370 0.00369 1.91814 D26 3.05569 0.00001 0.00000 -0.00078 -0.00078 3.05491 D27 -1.23468 0.00001 0.00000 -0.00038 -0.00037 -1.23505 D28 0.90996 0.00002 0.00000 -0.00067 -0.00067 0.90929 D29 -1.04835 0.00000 0.00000 -0.00094 -0.00094 -1.04929 D30 0.94447 0.00000 0.00000 -0.00054 -0.00054 0.94393 D31 3.08911 0.00000 0.00000 -0.00084 -0.00084 3.08827 D32 0.93004 0.00001 0.00000 -0.00103 -0.00103 0.92901 D33 2.92287 0.00000 0.00000 -0.00063 -0.00063 2.92224 D34 -1.21568 0.00001 0.00000 -0.00092 -0.00093 -1.21661 D35 -0.00037 0.00003 0.00000 -0.00003 -0.00003 -0.00041 D36 -1.78509 0.00000 0.00000 -0.00391 -0.00391 -1.78899 D37 1.77670 0.00004 0.00000 0.00318 0.00318 1.77987 D38 -1.78382 0.00000 0.00000 0.00315 0.00315 -1.78067 D39 2.71465 -0.00003 0.00000 -0.00072 -0.00072 2.71393 D40 -0.00675 0.00001 0.00000 0.00636 0.00636 -0.00039 D41 1.79204 0.00002 0.00000 -0.00379 -0.00379 1.78826 D42 0.00733 -0.00001 0.00000 -0.00766 -0.00766 -0.00033 D43 -2.71407 0.00003 0.00000 -0.00058 -0.00058 -2.71465 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.007378 0.001800 NO RMS Displacement 0.002491 0.001200 NO Predicted change in Energy=-3.476938D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415967 1.399591 0.510474 2 1 0 -0.332718 2.472604 0.399772 3 1 0 -0.086020 1.039939 1.480137 4 6 0 -1.279973 0.669367 -0.279511 5 1 0 -1.883569 1.168983 -1.036777 6 6 0 -1.240355 -0.741044 -0.277684 7 6 0 -0.336770 -1.419569 0.514122 8 1 0 -0.193422 -2.486500 0.406196 9 1 0 -0.027588 -1.039428 1.482811 10 1 0 -1.814859 -1.275710 -1.033643 11 6 0 1.474744 -0.650263 -0.259176 12 1 0 2.021134 -1.190539 0.503710 13 1 0 1.322371 -1.207925 -1.175364 14 6 0 1.436106 0.730961 -0.260604 15 1 0 1.253154 1.277365 -1.177975 16 1 0 1.951101 1.302496 0.501347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081916 0.000000 3 H 1.085569 1.811236 0.000000 4 C 1.379786 2.147180 2.158521 0.000000 5 H 2.145000 2.483594 3.095593 1.089677 0.000000 6 C 2.425516 3.407387 2.755781 1.410968 2.153636 7 C 2.820274 3.893854 2.654287 2.425518 3.390940 8 H 3.893854 4.961064 3.687907 3.407386 4.278004 9 H 2.654259 3.687879 2.080190 2.755763 3.830153 10 H 3.390934 4.277999 3.830171 2.153635 2.445660 11 C 2.892931 3.667892 2.884090 3.054554 3.897767 12 H 3.556441 4.355460 3.220021 3.869107 4.815304 13 H 3.558512 4.332051 3.753418 3.331512 3.993363 14 C 2.114663 2.568687 2.332919 2.716843 3.437230 15 H 2.377344 2.536311 2.985853 2.755654 3.141769 16 H 2.369076 2.568132 2.275264 3.383849 4.133806 6 7 8 9 10 6 C 0.000000 7 C 1.379789 0.000000 8 H 2.147179 1.081915 0.000000 9 H 2.158514 1.085569 1.811247 0.000000 10 H 1.089677 2.144998 2.483587 3.095595 0.000000 11 C 2.716679 2.114569 2.568514 2.333018 3.436927 12 H 3.383775 2.369024 2.567739 2.275683 4.133467 13 H 2.755244 2.377373 2.536477 2.986080 3.141160 14 C 3.054592 2.892761 3.667703 2.883778 3.897831 15 H 3.331979 3.558722 4.332304 3.753347 3.993961 16 H 3.868894 3.555862 4.354828 3.219176 4.815164 11 12 13 14 15 11 C 0.000000 12 H 1.082791 0.000000 13 H 1.083331 1.818753 0.000000 14 C 1.381766 2.149092 2.146859 0.000000 15 H 2.146868 3.083571 2.486255 1.083327 0.000000 16 H 2.149088 2.494020 3.083647 1.082794 1.818760 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380139 -1.410072 0.509694 2 1 0 0.266690 -2.480501 0.400822 3 1 0 0.064711 -1.040226 1.480353 4 6 0 1.260430 -0.705041 -0.285183 5 1 0 1.846490 -1.222120 -1.044498 6 6 0 1.259912 0.705927 -0.285085 7 6 0 0.379096 1.410201 0.509886 8 1 0 0.264871 2.480562 0.401167 9 1 0 0.063924 1.039964 1.480479 10 1 0 1.845552 1.223540 -1.044360 11 6 0 -1.456547 0.690442 -0.254160 12 1 0 -1.984271 1.246587 0.510461 13 1 0 -1.292965 1.242543 -1.171782 14 6 0 -1.456198 -0.691324 -0.253894 15 1 0 -1.292643 -1.243712 -1.171344 16 1 0 -1.983348 -1.247432 0.511154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994334 3.8664880 2.4559792 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0500107134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fcl14\Desktop\upload\Jmol\ex1_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 0.000639 0.000007 0.018055 Ang= 2.07 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) = 0.112860206584 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 1.0054 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 0.000049504 0.000008192 0.000003321 2 1 -0.000007105 0.000001755 -0.000001402 3 1 -0.000004146 0.000003258 -0.000000363 4 6 -0.000008434 0.000081517 -0.000025919 5 1 -0.000009857 0.000003306 0.000007494 6 6 -0.000006925 -0.000080888 -0.000028376 7 6 0.000054507 -0.000006455 -0.000001743 8 1 -0.000009586 -0.000004747 0.000001092 9 1 -0.000001962 -0.000004538 0.000000128 10 1 -0.000012160 -0.000003944 0.000009426 11 6 -0.000039937 -0.000043203 0.000023951 12 1 0.000009305 0.000002901 0.000002051 13 1 0.000008367 -0.000000444 -0.000004787 14 6 -0.000037315 0.000046168 0.000021430 15 1 -0.000001282 0.000000984 -0.000001870 16 1 0.000017025 -0.000003862 -0.000004433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081517 RMS 0.000024795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096922 RMS 0.000013589 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.12216 0.00128 0.00746 0.00975 0.01059 Eigenvalues --- 0.01716 0.01834 0.02299 0.02927 0.03002 Eigenvalues --- 0.03090 0.03114 0.03506 0.04148 0.04183 Eigenvalues --- 0.04369 0.04884 0.04915 0.05256 0.06346 Eigenvalues --- 0.06413 0.06810 0.07382 0.09951 0.10756 Eigenvalues --- 0.10994 0.13339 0.13362 0.25776 0.25869 Eigenvalues --- 0.25901 0.25999 0.26573 0.27070 0.27149 Eigenvalues --- 0.27523 0.27901 0.28117 0.40526 0.49884 Eigenvalues --- 0.50225 0.64088 Eigenvectors required to have negative eigenvalues: R4 R11 R14 R7 R3 1 -0.59694 -0.59421 0.18545 0.15582 0.15430 R6 D39 D43 D4 D21 1 -0.14918 -0.14729 0.14415 -0.12726 0.12520 RFO step: Lambda0=1.432209747D-08 Lambda=-6.38147727D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032955 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04453 0.00000 0.00000 0.00001 0.00001 2.04453 R2 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R3 2.60742 0.00003 0.00000 -0.00004 -0.00004 2.60738 R4 3.99613 -0.00002 0.00000 0.00005 0.00005 3.99619 R5 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R6 2.66634 0.00010 0.00000 0.00023 0.00023 2.66657 R7 2.60742 0.00003 0.00000 -0.00005 -0.00005 2.60737 R8 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R9 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 R10 2.05143 0.00000 0.00000 -0.00001 -0.00001 2.05141 R11 3.99596 -0.00002 0.00000 0.00035 0.00035 3.99631 R12 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R13 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R14 2.61116 0.00004 0.00000 -0.00003 -0.00003 2.61113 R15 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R16 2.04618 0.00000 0.00000 0.00000 0.00000 2.04619 A1 1.97859 0.00000 0.00000 0.00002 0.00002 1.97861 A2 2.11119 0.00000 0.00000 -0.00005 -0.00005 2.11114 A3 1.78123 0.00001 0.00000 0.00010 0.00010 1.78133 A4 2.12516 0.00000 0.00000 0.00003 0.00003 2.12519 A5 1.52553 0.00000 0.00000 -0.00010 -0.00010 1.52543 A6 1.74399 0.00000 0.00000 0.00000 0.00000 1.74399 A7 2.09681 0.00000 0.00000 0.00004 0.00004 2.09685 A8 2.10679 0.00000 0.00000 0.00004 0.00004 2.10683 A9 2.06550 0.00000 0.00000 -0.00004 -0.00004 2.06546 A10 2.10679 -0.00001 0.00000 0.00005 0.00005 2.10684 A11 2.06550 0.00000 0.00000 -0.00004 -0.00004 2.06546 A12 2.09681 0.00000 0.00000 0.00004 0.00004 2.09685 A13 2.11119 0.00000 0.00000 -0.00004 -0.00004 2.11115 A14 2.12514 0.00000 0.00000 0.00005 0.00005 2.12520 A15 1.74391 0.00000 0.00000 0.00011 0.00011 1.74402 A16 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A17 1.78113 0.00001 0.00000 0.00018 0.00018 1.78131 A18 1.52572 -0.00001 0.00000 -0.00034 -0.00034 1.52538 A19 1.56390 0.00000 0.00000 0.00004 0.00004 1.56395 A20 1.57230 0.00000 0.00000 -0.00024 -0.00024 1.57207 A21 1.91781 0.00001 0.00000 0.00009 0.00009 1.91790 A22 1.99323 0.00000 0.00000 0.00003 0.00003 1.99325 A23 2.11018 0.00000 0.00000 -0.00003 -0.00003 2.11015 A24 2.10570 0.00000 0.00000 0.00004 0.00004 2.10574 A25 1.91790 0.00001 0.00000 -0.00002 -0.00002 1.91788 A26 1.57219 -0.00001 0.00000 -0.00004 -0.00004 1.57214 A27 1.56387 0.00001 0.00000 0.00011 0.00011 1.56398 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.11017 -0.00001 0.00000 -0.00003 -0.00003 2.11015 A30 1.99324 0.00000 0.00000 0.00000 0.00000 1.99324 D1 0.01238 0.00000 0.00000 -0.00013 -0.00013 0.01225 D2 2.97150 0.00000 0.00000 0.00010 0.00010 2.97160 D3 2.73968 -0.00001 0.00000 -0.00013 -0.00013 2.73956 D4 -0.58438 0.00000 0.00000 0.00011 0.00011 -0.58427 D5 -1.91840 -0.00001 0.00000 -0.00024 -0.00024 -1.91864 D6 1.04072 -0.00001 0.00000 -0.00001 -0.00001 1.04072 D7 -3.08764 0.00000 0.00000 -0.00042 -0.00042 -3.08806 D8 -0.94330 0.00000 0.00000 -0.00044 -0.00044 -0.94374 D9 1.04994 0.00000 0.00000 -0.00043 -0.00043 1.04950 D10 1.21730 0.00000 0.00000 -0.00042 -0.00042 1.21688 D11 -2.92155 0.00000 0.00000 -0.00044 -0.00044 -2.92199 D12 -0.92831 0.00000 0.00000 -0.00043 -0.00043 -0.92875 D13 -0.90859 0.00000 0.00000 -0.00043 -0.00043 -0.90902 D14 1.23575 0.00000 0.00000 -0.00045 -0.00045 1.23530 D15 -3.05420 0.00000 0.00000 -0.00045 -0.00045 -3.05465 D16 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00006 D17 -2.96227 0.00000 0.00000 -0.00027 -0.00027 -2.96254 D18 2.96232 0.00000 0.00000 0.00030 0.00030 2.96262 D19 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D20 -2.97151 0.00000 0.00000 -0.00005 -0.00005 -2.97156 D21 0.58436 0.00000 0.00000 -0.00009 -0.00009 0.58427 D22 -1.04092 0.00001 0.00000 0.00023 0.00023 -1.04068 D23 -0.01245 0.00000 0.00000 0.00029 0.00029 -0.01217 D24 -2.73977 0.00001 0.00000 0.00024 0.00024 -2.73953 D25 1.91814 0.00002 0.00000 0.00057 0.00057 1.91871 D26 3.05491 0.00000 0.00000 -0.00064 -0.00064 3.05427 D27 -1.23505 0.00000 0.00000 -0.00061 -0.00061 -1.23566 D28 0.90929 0.00000 0.00000 -0.00065 -0.00065 0.90864 D29 -1.04929 0.00000 0.00000 -0.00058 -0.00058 -1.04987 D30 0.94393 0.00000 0.00000 -0.00055 -0.00055 0.94338 D31 3.08827 0.00000 0.00000 -0.00059 -0.00059 3.08769 D32 0.92901 0.00000 0.00000 -0.00064 -0.00064 0.92837 D33 2.92224 0.00000 0.00000 -0.00061 -0.00061 2.92162 D34 -1.21661 0.00000 0.00000 -0.00065 -0.00065 -1.21726 D35 -0.00041 0.00000 0.00000 0.00063 0.00063 0.00022 D36 -1.78899 0.00000 0.00000 0.00069 0.00069 -1.78830 D37 1.77987 0.00001 0.00000 0.00074 0.00074 1.78062 D38 -1.78067 -0.00001 0.00000 0.00052 0.00052 -1.78014 D39 2.71393 -0.00001 0.00000 0.00059 0.00059 2.71452 D40 -0.00039 0.00000 0.00000 0.00064 0.00064 0.00025 D41 1.78826 0.00000 0.00000 0.00041 0.00041 1.78867 D42 -0.00033 0.00000 0.00000 0.00048 0.00048 0.00015 D43 -2.71465 0.00001 0.00000 0.00053 0.00053 -2.71412 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001208 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-2.474632D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1147 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.411 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.3798 -DE/DX = 0.0 ! ! R8 R(6,10) 1.0897 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0856 -DE/DX = 0.0 ! ! R11 R(7,11) 2.1146 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3648 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9623 -DE/DX = 0.0 ! ! A3 A(2,1,14) 102.057 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.7625 -DE/DX = 0.0 ! ! A5 A(3,1,14) 87.4065 -DE/DX = 0.0 ! ! A6 A(4,1,14) 99.9232 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1386 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7102 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3444 -DE/DX = 0.0 ! ! A10 A(4,6,7) 120.7102 -DE/DX = 0.0 ! ! A11 A(4,6,10) 118.3443 -DE/DX = 0.0 ! ! A12 A(7,6,10) 120.1382 -DE/DX = 0.0 ! ! A13 A(6,7,8) 120.9621 -DE/DX = 0.0 ! ! A14 A(6,7,9) 121.7617 -DE/DX = 0.0 ! ! A15 A(6,7,11) 99.9186 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.3661 -DE/DX = 0.0 ! ! A17 A(8,7,11) 102.0513 -DE/DX = 0.0 ! ! A18 A(9,7,11) 87.4171 -DE/DX = 0.0 ! ! A19 A(7,11,12) 89.605 -DE/DX = 0.0 ! ! A20 A(7,11,13) 90.0862 -DE/DX = 0.0 ! ! A21 A(7,11,14) 109.8825 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2034 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9045 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6477 -DE/DX = 0.0 ! ! A25 A(1,14,11) 109.8877 -DE/DX = 0.0 ! ! A26 A(1,14,15) 90.0796 -DE/DX = 0.0 ! ! A27 A(1,14,16) 89.6032 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6489 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9039 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.204 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.7094 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 170.2544 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 156.9722 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -33.4827 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -109.916 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 59.6291 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) -176.9086 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -54.0472 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 60.1569 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) 69.7461 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -167.3925 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -53.1884 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) -52.0581 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 70.8033 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -174.9927 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -0.0004 -DE/DX = 0.0 ! ! D17 D(1,4,6,10) -169.7257 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 169.7284 -DE/DX = 0.0 ! ! D19 D(5,4,6,10) 0.0031 -DE/DX = 0.0 ! ! D20 D(4,6,7,8) -170.2551 -DE/DX = 0.0 ! ! D21 D(4,6,7,9) 33.4812 -DE/DX = 0.0 ! ! D22 D(4,6,7,11) -59.6401 -DE/DX = 0.0 ! ! D23 D(10,6,7,8) -0.7136 -DE/DX = 0.0 ! ! D24 D(10,6,7,9) -156.9772 -DE/DX = 0.0 ! ! D25 D(10,6,7,11) 109.9014 -DE/DX = 0.0 ! ! D26 D(6,7,11,12) 175.0335 -DE/DX = 0.0 ! ! D27 D(6,7,11,13) -70.7632 -DE/DX = 0.0 ! ! D28 D(6,7,11,14) 52.0986 -DE/DX = 0.0 ! ! D29 D(8,7,11,12) -60.1201 -DE/DX = 0.0 ! ! D30 D(8,7,11,13) 54.0833 -DE/DX = 0.0 ! ! D31 D(8,7,11,14) 176.9451 -DE/DX = 0.0 ! ! D32 D(9,7,11,12) 53.2285 -DE/DX = 0.0 ! ! D33 D(9,7,11,13) 167.4319 -DE/DX = 0.0 ! ! D34 D(9,7,11,14) -69.7063 -DE/DX = 0.0 ! ! D35 D(7,11,14,1) -0.0232 -DE/DX = 0.0 ! ! D36 D(7,11,14,15) -102.5017 -DE/DX = 0.0 ! ! D37 D(7,11,14,16) 101.9792 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) -102.0248 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 155.4967 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0223 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) 102.4595 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.019 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -155.538 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415967 1.399591 0.510474 2 1 0 -0.332718 2.472604 0.399772 3 1 0 -0.086020 1.039939 1.480137 4 6 0 -1.279973 0.669367 -0.279511 5 1 0 -1.883569 1.168983 -1.036777 6 6 0 -1.240355 -0.741044 -0.277684 7 6 0 -0.336770 -1.419569 0.514122 8 1 0 -0.193422 -2.486500 0.406196 9 1 0 -0.027588 -1.039428 1.482811 10 1 0 -1.814859 -1.275710 -1.033643 11 6 0 1.474744 -0.650263 -0.259176 12 1 0 2.021134 -1.190539 0.503710 13 1 0 1.322371 -1.207925 -1.175364 14 6 0 1.436106 0.730961 -0.260604 15 1 0 1.253154 1.277365 -1.177975 16 1 0 1.951101 1.302496 0.501347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081916 0.000000 3 H 1.085569 1.811236 0.000000 4 C 1.379786 2.147180 2.158521 0.000000 5 H 2.145000 2.483594 3.095593 1.089677 0.000000 6 C 2.425516 3.407387 2.755781 1.410968 2.153636 7 C 2.820274 3.893854 2.654287 2.425518 3.390940 8 H 3.893854 4.961064 3.687907 3.407386 4.278004 9 H 2.654259 3.687879 2.080190 2.755763 3.830153 10 H 3.390934 4.277999 3.830171 2.153635 2.445660 11 C 2.892931 3.667892 2.884090 3.054554 3.897767 12 H 3.556441 4.355460 3.220021 3.869107 4.815304 13 H 3.558512 4.332051 3.753418 3.331512 3.993363 14 C 2.114663 2.568687 2.332919 2.716843 3.437230 15 H 2.377344 2.536311 2.985853 2.755654 3.141769 16 H 2.369076 2.568132 2.275264 3.383849 4.133806 6 7 8 9 10 6 C 0.000000 7 C 1.379789 0.000000 8 H 2.147179 1.081915 0.000000 9 H 2.158514 1.085569 1.811247 0.000000 10 H 1.089677 2.144998 2.483587 3.095595 0.000000 11 C 2.716679 2.114569 2.568514 2.333018 3.436927 12 H 3.383775 2.369024 2.567739 2.275683 4.133467 13 H 2.755244 2.377373 2.536477 2.986080 3.141160 14 C 3.054592 2.892761 3.667703 2.883778 3.897831 15 H 3.331979 3.558722 4.332304 3.753347 3.993961 16 H 3.868894 3.555862 4.354828 3.219176 4.815164 11 12 13 14 15 11 C 0.000000 12 H 1.082791 0.000000 13 H 1.083331 1.818753 0.000000 14 C 1.381766 2.149092 2.146859 0.000000 15 H 2.146868 3.083571 2.486255 1.083327 0.000000 16 H 2.149088 2.494020 3.083647 1.082794 1.818760 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380139 -1.410072 0.509694 2 1 0 0.266690 -2.480501 0.400822 3 1 0 0.064711 -1.040226 1.480353 4 6 0 1.260430 -0.705041 -0.285183 5 1 0 1.846490 -1.222120 -1.044498 6 6 0 1.259912 0.705927 -0.285085 7 6 0 0.379096 1.410201 0.509886 8 1 0 0.264871 2.480562 0.401167 9 1 0 0.063924 1.039964 1.480479 10 1 0 1.845552 1.223540 -1.044360 11 6 0 -1.456547 0.690442 -0.254160 12 1 0 -1.984271 1.246587 0.510461 13 1 0 -1.292965 1.242543 -1.171782 14 6 0 -1.456198 -0.691324 -0.253894 15 1 0 -1.292643 -1.243712 -1.171344 16 1 0 -1.983348 -1.247432 0.511154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994334 3.8664880 2.4559792 ********************************************************************** 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 -- -1.05770 -0.95267 -0.92621 -0.80598 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61928 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50173 -0.46231 -0.46104 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09827 0.18496 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21009 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23826 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 -- -1.05770 -0.95267 -0.92621 -0.80598 -0.75184 1 1 C 1S 0.34933 -0.08931 0.47058 0.36869 -0.04143 2 1PX 0.04143 -0.11783 0.05599 -0.05842 -0.16477 3 1PY 0.09849 -0.03986 -0.01112 -0.08495 -0.02311 4 1PZ -0.05785 0.03548 -0.05757 0.12103 0.05069 5 2 H 1S 0.12143 -0.01628 0.22681 0.21651 0.00731 6 3 H 1S 0.16152 -0.00775 0.17524 0.23631 0.03391 7 4 C 1S 0.42080 -0.30406 0.28778 -0.26958 -0.18317 8 1PX -0.08921 -0.01583 -0.08304 -0.14978 -0.01603 9 1PY 0.06853 -0.06945 -0.20470 -0.20400 0.12120 10 1PZ 0.05900 -0.01161 0.06468 0.17740 -0.00872 11 5 H 1S 0.13872 -0.12364 0.13517 -0.18303 -0.11909 12 6 C 1S 0.42082 -0.30397 -0.28784 -0.26956 0.18323 13 1PX -0.08917 -0.01590 0.08318 -0.14993 0.01598 14 1PY -0.06859 0.06950 -0.20462 0.20388 0.12113 15 1PZ 0.05899 -0.01158 -0.06470 0.17744 0.00872 16 7 C 1S 0.34936 -0.08917 -0.47057 0.36871 0.04136 17 1PX 0.04150 -0.11785 -0.05601 -0.05846 0.16479 18 1PY -0.09845 0.03977 -0.01117 0.08489 -0.02304 19 1PZ -0.05787 0.03546 0.05758 0.12104 -0.05066 20 8 H 1S 0.12145 -0.01621 -0.22681 0.21652 -0.00738 21 9 H 1S 0.16153 -0.00771 -0.17522 0.23631 -0.03390 22 10 H 1S 0.13873 -0.12359 -0.13520 -0.18302 0.11912 23 11 C 1S 0.27700 0.50621 -0.11931 -0.12808 -0.40899 24 1PX 0.04596 -0.04481 -0.03282 0.05736 0.03703 25 1PY -0.06282 -0.14401 -0.08523 0.08316 -0.27843 26 1PZ 0.01258 -0.00507 -0.01093 0.06221 0.00325 27 12 H 1S 0.11319 0.21070 -0.07933 -0.01907 -0.28971 28 13 H 1S 0.11891 0.19665 -0.08206 -0.05947 -0.27194 29 14 C 1S 0.27699 0.50618 0.11948 -0.12801 0.40900 30 1PX 0.04592 -0.04488 0.03284 0.05741 -0.03689 31 1PY 0.06286 0.14401 -0.08516 -0.08316 -0.27844 32 1PZ 0.01255 -0.00512 0.01093 0.06222 -0.00313 33 15 H 1S 0.11889 0.19664 0.08213 -0.05942 0.27195 34 16 H 1S 0.11319 0.21068 0.07939 -0.01901 0.28971 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61928 -0.58826 -0.53047 -0.51235 1 1 C 1S -0.23982 0.06009 -0.00921 -0.00424 0.02877 2 1PX 0.14982 0.01555 -0.08310 -0.24081 -0.00973 3 1PY 0.11928 -0.34618 -0.09875 -0.04825 -0.04931 4 1PZ -0.25301 -0.15542 0.15888 0.30687 0.14776 5 2 H 1S -0.18747 0.26311 0.05771 0.03526 0.03408 6 3 H 1S -0.24390 -0.14807 0.10468 0.23686 0.10518 7 4 C 1S 0.28061 0.00143 0.02505 -0.01990 -0.01982 8 1PX 0.07048 0.13026 0.20761 0.18638 0.14033 9 1PY -0.16658 -0.29717 0.03816 0.28618 -0.05531 10 1PZ -0.11741 -0.23175 -0.13235 -0.16008 -0.07099 11 5 H 1S 0.25960 0.24397 0.13826 0.04718 0.10230 12 6 C 1S -0.28059 0.00137 0.02509 -0.01992 -0.01972 13 1PX -0.07034 0.13003 0.20766 0.18657 0.14018 14 1PY -0.16673 0.29726 -0.03796 -0.28604 0.05543 15 1PZ 0.11743 -0.23167 -0.13241 -0.16009 -0.07082 16 7 C 1S 0.23980 0.06016 -0.00927 -0.00421 0.02880 17 1PX -0.14992 0.01529 -0.08320 -0.24083 -0.00970 18 1PY 0.11906 0.34625 0.09868 0.04804 0.04875 19 1PZ 0.25310 -0.15530 0.15880 0.30689 0.14793 20 8 H 1S 0.18740 0.26316 0.05771 0.03527 0.03369 21 9 H 1S 0.24395 -0.14801 0.10459 0.23687 0.10541 22 10 H 1S -0.25963 0.24390 0.13832 0.04714 0.10224 23 11 C 1S -0.14377 0.01027 -0.00302 -0.02073 0.02210 24 1PX 0.03182 -0.00558 -0.20023 0.10975 0.11583 25 1PY -0.09366 0.09572 0.04473 0.19074 -0.56136 26 1PZ 0.04983 -0.13624 0.42614 -0.22213 -0.02978 27 12 H 1S -0.07760 -0.02116 0.28217 -0.07459 -0.25519 28 13 H 1S -0.12478 0.11908 -0.24205 0.19877 -0.17005 29 14 C 1S 0.14377 0.01036 -0.00306 -0.02076 0.02206 30 1PX -0.03183 -0.00556 -0.20012 0.10983 0.11553 31 1PY -0.09362 -0.09583 -0.04464 -0.19075 0.56142 32 1PZ -0.04964 -0.13626 0.42620 -0.22207 -0.03002 33 15 H 1S 0.12468 0.11918 -0.24208 0.19874 -0.17008 34 16 H 1S 0.07764 -0.02115 0.28215 -0.07461 -0.25519 11 12 13 14 15 O O O O O Eigenvalues -- -0.50173 -0.46231 -0.46104 -0.44024 -0.42925 1 1 C 1S 0.05077 -0.00677 -0.05274 0.00571 -0.01051 2 1PX 0.08736 0.31347 -0.11229 0.07410 -0.10613 3 1PY 0.48468 0.04630 0.01167 -0.32986 0.05714 4 1PZ 0.11774 0.22482 0.29574 -0.03715 0.23687 5 2 H 1S -0.34733 -0.08463 -0.05428 0.26964 -0.06279 6 3 H 1S 0.18676 0.09031 0.20088 -0.15829 0.18471 7 4 C 1S 0.06365 0.02284 0.06566 0.04699 0.02024 8 1PX -0.14267 0.28358 0.25245 0.04246 0.14707 9 1PY 0.00396 -0.18457 -0.02637 0.38706 0.00514 10 1PZ 0.20132 0.27709 -0.20548 0.19821 -0.13790 11 5 H 1S -0.12690 0.05316 0.27294 -0.22225 0.16215 12 6 C 1S -0.06367 0.02346 -0.06549 0.04691 -0.02033 13 1PX 0.14278 0.28577 -0.24969 0.04230 -0.14734 14 1PY 0.00415 0.18500 -0.02448 -0.38706 0.00559 15 1PZ -0.20141 0.27522 0.20799 0.19858 0.13737 16 7 C 1S -0.05075 -0.00726 0.05265 0.00577 0.01053 17 1PX -0.08774 0.31251 0.11526 0.07416 0.10574 18 1PY 0.48467 -0.04613 0.01113 0.33005 0.05663 19 1PZ -0.11754 0.22751 -0.29355 -0.03775 -0.23690 20 8 H 1S 0.34735 -0.08507 0.05327 0.26981 0.06233 21 9 H 1S -0.18666 0.09211 -0.19991 -0.15880 -0.18444 22 10 H 1S 0.12700 0.05568 -0.27223 -0.22275 -0.16178 23 11 C 1S -0.02237 0.01006 0.00114 0.00358 0.00031 24 1PX 0.00039 -0.30397 0.11790 -0.16833 -0.15828 25 1PY -0.00384 0.03401 0.00201 -0.10876 0.00102 26 1PZ -0.04549 -0.18817 -0.27078 -0.04896 0.37579 27 12 H 1S -0.03513 0.02611 -0.20540 -0.00870 0.28229 28 13 H 1S 0.02437 0.09066 0.20030 -0.03153 -0.27942 29 14 C 1S 0.02239 0.01005 -0.00104 0.00359 -0.00034 30 1PX -0.00018 -0.30273 -0.12048 -0.16821 0.15859 31 1PY -0.00325 -0.03424 0.00166 0.10865 0.00091 32 1PZ 0.04543 -0.19084 0.26907 -0.04941 -0.37568 33 15 H 1S -0.02453 0.09270 -0.19940 -0.03119 0.27937 34 16 H 1S 0.03484 0.02396 0.20563 -0.00904 -0.28235 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09827 1 1 C 1S -0.05766 -0.04429 -0.08132 0.01821 -0.04924 2 1PX 0.46819 0.03391 0.47990 0.03031 0.34802 3 1PY -0.16009 -0.03775 -0.14461 0.00642 -0.09813 4 1PZ 0.26421 -0.04324 0.28355 0.02154 0.17982 5 2 H 1S 0.04136 0.00857 0.00708 0.00186 -0.02130 6 3 H 1S -0.00686 -0.09700 0.01199 0.07275 0.01733 7 4 C 1S -0.00044 0.00638 -0.00426 -0.01681 -0.05372 8 1PX 0.20747 0.34140 -0.22878 -0.34382 -0.30375 9 1PY -0.03529 -0.02172 0.04730 0.00923 0.00285 10 1PZ 0.25479 0.29593 -0.20882 -0.29253 -0.29846 11 5 H 1S -0.05376 -0.00649 -0.03355 0.01100 0.00105 12 6 C 1S 0.00048 0.00639 -0.00428 0.01681 0.05373 13 1PX -0.20566 0.34248 -0.22894 0.34369 0.30375 14 1PY -0.03531 0.02212 -0.04745 0.00942 0.00305 15 1PZ -0.25324 0.29723 -0.20898 0.29239 0.29846 16 7 C 1S 0.05743 -0.04460 -0.08130 -0.01826 0.04924 17 1PX -0.46785 0.03628 0.47979 -0.03000 -0.34798 18 1PY -0.16018 0.03859 0.14490 0.00649 -0.09836 19 1PZ -0.26444 -0.04186 0.28359 -0.02133 -0.17987 20 8 H 1S -0.04132 0.00877 0.00708 -0.00188 0.02131 21 9 H 1S 0.00635 -0.09702 0.01203 -0.07273 -0.01733 22 10 H 1S 0.05372 -0.00676 -0.03353 -0.01103 -0.00106 23 11 C 1S -0.02535 0.07518 0.04535 0.07014 -0.05848 24 1PX 0.21931 0.47665 0.21402 0.48715 -0.34846 25 1PY -0.02236 0.10020 0.04221 0.07047 -0.05644 26 1PZ 0.10942 0.18553 0.09086 0.19702 -0.14651 27 12 H 1S -0.05224 0.01025 0.04861 -0.04307 -0.00079 28 13 H 1S -0.07557 0.02364 0.04273 -0.03122 0.00193 29 14 C 1S 0.02573 0.07504 0.04541 -0.07009 0.05847 30 1PX -0.21688 0.47793 0.21442 -0.48711 0.34851 31 1PY -0.02305 -0.09977 -0.04211 0.07011 -0.05621 32 1PZ -0.10844 0.18591 0.09092 -0.19685 0.14638 33 15 H 1S 0.07574 0.02334 0.04275 0.03131 -0.00198 34 16 H 1S 0.05224 0.00989 0.04854 0.04303 0.00084 21 22 23 24 25 V V V V V Eigenvalues -- 0.18496 0.19365 0.20969 0.21009 0.21629 1 1 C 1S 0.03966 -0.14403 -0.02933 -0.01859 0.14544 2 1PX 0.13006 -0.22015 -0.00117 -0.00919 0.10920 3 1PY 0.22606 -0.08936 0.00172 -0.04002 0.40397 4 1PZ -0.02712 0.31192 -0.00551 -0.01833 0.08009 5 2 H 1S 0.24691 0.04556 0.02647 -0.02836 0.29815 6 3 H 1S -0.07520 -0.20585 0.01966 0.03862 -0.28624 7 4 C 1S 0.14317 0.07215 -0.00607 0.02415 -0.24188 8 1PX 0.05705 -0.29658 0.00655 -0.00119 0.07220 9 1PY 0.56919 -0.06242 -0.03712 -0.01707 0.15073 10 1PZ -0.04735 0.29524 0.00641 0.00456 -0.06968 11 5 H 1S 0.11090 0.31072 -0.01458 -0.02073 0.16606 12 6 C 1S -0.14315 0.07219 0.00628 0.02409 -0.24202 13 1PX -0.05749 -0.29664 -0.00658 -0.00118 0.07243 14 1PY 0.56915 0.06213 -0.03697 0.01743 -0.15065 15 1PZ 0.04745 0.29528 -0.00633 0.00463 -0.06977 16 7 C 1S -0.03967 -0.14405 0.02912 -0.01883 0.14551 17 1PX -0.13024 -0.22024 0.00106 -0.00924 0.10958 18 1PY 0.22599 0.08915 0.00208 0.03999 -0.40392 19 1PZ 0.02717 0.31196 0.00536 -0.01830 0.07988 20 8 H 1S -0.24692 0.04559 -0.02669 -0.02813 0.29809 21 9 H 1S 0.07519 -0.20588 -0.01931 0.03872 -0.28614 22 10 H 1S -0.11089 0.31073 0.01446 -0.02084 0.16606 23 11 C 1S -0.01088 0.00308 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0.01042 0.03850 0.19786 14 1PY -0.24344 0.02379 0.01480 0.05214 15 1PZ 0.12824 -0.01407 -0.02861 -0.26133 16 7 C 1S 0.09234 0.00157 0.10180 0.31164 17 1PX 0.12654 0.00447 -0.04615 -0.02339 18 1PY 0.14320 -0.02443 -0.01114 -0.08960 19 1PZ -0.22873 0.01063 0.05676 0.17359 20 8 H 1S -0.19905 0.02412 -0.06188 -0.10421 21 9 H 1S 0.17201 -0.01646 -0.12823 -0.38434 22 10 H 1S 0.39642 -0.01106 -0.05120 -0.28375 23 11 C 1S -0.04498 0.10614 -0.35967 -0.06469 24 1PX 0.00376 0.16422 0.05165 -0.01036 25 1PY -0.03308 -0.00647 -0.27290 -0.01613 26 1PZ 0.00747 -0.45095 0.04942 -0.00120 27 12 H 1S 0.04072 0.27240 0.33030 0.05590 28 13 H 1S 0.04550 -0.42478 0.37600 0.05656 29 14 C 1S -0.04482 -0.10911 -0.35880 0.06483 30 1PX 0.00373 -0.16369 0.05291 0.01034 31 1PY 0.03308 -0.00411 0.27301 -0.01623 32 1PZ 0.00740 0.45140 0.04554 0.00120 33 15 H 1S 0.04536 0.42789 0.37249 -0.05669 34 16 H 1S 0.04064 -0.26968 0.33259 -0.05605 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03116 0.98517 3 1PY -0.03050 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0.00000 0.00000 1.05070 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S 0.00000 1.10054 13 1PX 0.00000 0.00000 1.00955 14 1PY 0.00000 0.00000 0.00000 0.99313 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05071 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX 0.00000 0.98515 18 1PY 0.00000 0.00000 1.08814 19 1PZ 0.00000 0.00000 0.00000 1.07115 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85081 22 10 H 1S 0.00000 0.86249 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02286 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02274 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.00000 0.86254 28 13 H 1S 0.00000 0.00000 0.85615 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02276 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98517 3 1PY 1.08812 4 1PZ 1.07118 5 2 H 1S 0.86534 6 3 H 1S 0.85080 7 4 C 1S 1.10054 8 1PX 1.00958 9 1PY 0.99308 10 1PZ 1.05070 11 5 H 1S 0.86249 12 6 C 1S 1.10054 13 1PX 1.00955 14 1PY 0.99313 15 1PZ 1.05071 16 7 C 1S 1.12397 17 1PX 0.98515 18 1PY 1.08814 19 1PZ 1.07115 20 8 H 1S 0.86534 21 9 H 1S 0.85081 22 10 H 1S 0.86249 23 11 C 1S 1.11900 24 1PX 1.02286 25 1PY 1.02274 26 1PZ 1.11572 27 12 H 1S 0.86254 28 13 H 1S 0.85615 29 14 C 1S 1.11900 30 1PX 1.02285 31 1PY 1.02276 32 1PZ 1.11572 33 15 H 1S 0.85615 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268437 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865343 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850803 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153910 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862493 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153934 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865345 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850805 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862491 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280314 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862544 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856151 0.000000 0.000000 0.000000 14 C 0.000000 4.280327 0.000000 0.000000 15 H 0.000000 0.000000 0.856147 0.000000 16 H 0.000000 0.000000 0.000000 0.862552 Mulliken charges: 1 1 C -0.268437 2 H 0.134657 3 H 0.149197 4 C -0.153910 5 H 0.137507 6 C -0.153934 7 C -0.268405 8 H 0.134655 9 H 0.149195 10 H 0.137509 11 C -0.280314 12 H 0.137456 13 H 0.143849 14 C -0.280327 15 H 0.143853 16 H 0.137448 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015417 4 C -0.016402 6 C -0.016425 7 C 0.015445 11 C 0.000991 14 C 0.000975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5321 Y= -0.0001 Z= 0.1476 Tot= 0.5522 N-N= 1.440500107134D+02 E-N=-2.461496956986D+02 KE=-2.102721229129D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057700 -1.075241 2 O -0.952675 -0.971439 3 O -0.926207 -0.941254 4 O -0.805984 -0.818342 5 O -0.751845 -0.777567 6 O -0.656489 -0.680197 7 O -0.619276 -0.613102 8 O -0.588259 -0.586486 9 O -0.530473 -0.499588 10 O -0.512348 -0.489808 11 O -0.501732 -0.505141 12 O -0.462311 -0.453837 13 O -0.461036 -0.480583 14 O -0.440235 -0.447727 15 O -0.429246 -0.457697 16 O -0.327547 -0.360865 17 O -0.325334 -0.354733 18 V 0.017324 -0.260065 19 V 0.030668 -0.254556 20 V 0.098268 -0.218322 21 V 0.184965 -0.168019 22 V 0.193646 -0.188136 23 V 0.209693 -0.151704 24 V 0.210094 -0.237064 25 V 0.216291 -0.211609 26 V 0.218228 -0.178891 27 V 0.224924 -0.243744 28 V 0.229009 -0.244545 29 V 0.234953 -0.245865 30 V 0.238258 -0.188970 31 V 0.239727 -0.207083 32 V 0.244451 -0.201748 33 V 0.244614 -0.228611 34 V 0.249275 -0.209644 Total kinetic energy from orbitals=-2.102721229129D+01 1|1| IMPERIAL COLLEGE-CHWS-287|FTS|RPM6|ZDO|C6H10|FCL14|09-Mar-2017|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint||Title Card Required||0,1|C,-0.415966877,1.39 95905094,0.5104738822|H,-0.332718286,2.4726036345,0.3997718967|H,-0.08 60195086,1.0399393532,1.480136988|C,-1.2799730728,0.6693667974,-0.2795 114016|H,-1.8835694228,1.1689825555,-1.0367772429|C,-1.2403549057,-0.7 41044112,-0.2776844009|C,-0.3367700594,-1.4195685227,0.5141220059|H,-0 .1934223731,-2.4864999157,0.4061964552|H,-0.0275878305,-1.0394283614,1 .4828114336|H,-1.8148585718,-1.27571027,-1.0336432803|C,1.4747439285,- 0.6502630775,-0.2591760356|H,2.021133703,-1.1905387157,0.5037104809|H, 1.3223707026,-1.2079254656,-1.175363969|C,1.4361056146,0.7309614259,-0 .2606039476|H,1.2531535174,1.2773649236,-1.1779752534|H,1.9511014414,1 .302496241,0.5013473888||Version=EM64W-G09RevD.01|State=1-A|HF=0.11286 02|RMSD=1.885e-009|RMSF=2.479e-005|Dipole=0.2095416,0.0059085,0.057133 8|PG=C01 [X(C6H10)]||@ SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 20:52:52 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fcl14\Desktop\upload\Jmol\ex1_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.415966877,1.3995905094,0.5104738822 H,0,-0.332718286,2.4726036345,0.3997718967 H,0,-0.0860195086,1.0399393532,1.480136988 C,0,-1.2799730728,0.6693667974,-0.2795114016 H,0,-1.8835694228,1.1689825555,-1.0367772429 C,0,-1.2403549057,-0.741044112,-0.2776844009 C,0,-0.3367700594,-1.4195685227,0.5141220059 H,0,-0.1934223731,-2.4864999157,0.4061964552 H,0,-0.0275878305,-1.0394283614,1.4828114336 H,0,-1.8148585718,-1.27571027,-1.0336432803 C,0,1.4747439285,-0.6502630775,-0.2591760356 H,0,2.021133703,-1.1905387157,0.5037104809 H,0,1.3223707026,-1.2079254656,-1.175363969 C,0,1.4361056146,0.7309614259,-0.2606039476 H,0,1.2531535174,1.2773649236,-1.1779752534 H,0,1.9511014414,1.302496241,0.5013473888 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0856 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.411 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.3798 calculate D2E/DX2 analytically ! ! R8 R(6,10) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(7,11) 2.1146 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3648 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9623 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 102.057 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.7625 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 87.4065 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 99.9232 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1386 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7102 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3444 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 120.7102 calculate D2E/DX2 analytically ! ! A11 A(4,6,10) 118.3443 calculate D2E/DX2 analytically ! ! A12 A(7,6,10) 120.1382 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 120.9621 calculate D2E/DX2 analytically ! ! A14 A(6,7,9) 121.7617 calculate D2E/DX2 analytically ! ! A15 A(6,7,11) 99.9186 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.3661 calculate D2E/DX2 analytically ! ! A17 A(8,7,11) 102.0513 calculate D2E/DX2 analytically ! ! A18 A(9,7,11) 87.4171 calculate D2E/DX2 analytically ! ! A19 A(7,11,12) 89.605 calculate D2E/DX2 analytically ! ! A20 A(7,11,13) 90.0862 calculate D2E/DX2 analytically ! ! A21 A(7,11,14) 109.8825 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2034 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.9045 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6477 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 109.8877 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 90.0796 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 89.6032 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6489 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.9039 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.204 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.7094 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 170.2544 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 156.9722 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -33.4827 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -109.916 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 59.6291 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) -176.9086 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -54.0472 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 60.1569 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) 69.7461 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -167.3925 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -53.1884 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) -52.0581 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 70.8033 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -174.9927 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -0.0004 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,10) -169.7257 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 169.7284 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,10) 0.0031 calculate D2E/DX2 analytically ! ! D20 D(4,6,7,8) -170.2551 calculate D2E/DX2 analytically ! ! D21 D(4,6,7,9) 33.4812 calculate D2E/DX2 analytically ! ! D22 D(4,6,7,11) -59.6401 calculate D2E/DX2 analytically ! ! D23 D(10,6,7,8) -0.7136 calculate D2E/DX2 analytically ! ! D24 D(10,6,7,9) -156.9772 calculate D2E/DX2 analytically ! ! D25 D(10,6,7,11) 109.9014 calculate D2E/DX2 analytically ! ! D26 D(6,7,11,12) 175.0335 calculate D2E/DX2 analytically ! ! D27 D(6,7,11,13) -70.7632 calculate D2E/DX2 analytically ! ! D28 D(6,7,11,14) 52.0986 calculate D2E/DX2 analytically ! ! D29 D(8,7,11,12) -60.1201 calculate D2E/DX2 analytically ! ! D30 D(8,7,11,13) 54.0833 calculate D2E/DX2 analytically ! ! D31 D(8,7,11,14) 176.9451 calculate D2E/DX2 analytically ! ! D32 D(9,7,11,12) 53.2285 calculate D2E/DX2 analytically ! ! D33 D(9,7,11,13) 167.4319 calculate D2E/DX2 analytically ! ! D34 D(9,7,11,14) -69.7063 calculate D2E/DX2 analytically ! ! D35 D(7,11,14,1) -0.0232 calculate D2E/DX2 analytically ! ! D36 D(7,11,14,15) -102.5017 calculate D2E/DX2 analytically ! ! D37 D(7,11,14,16) 101.9792 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) -102.0248 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 155.4967 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.0223 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) 102.4595 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.019 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -155.538 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415967 1.399591 0.510474 2 1 0 -0.332718 2.472604 0.399772 3 1 0 -0.086020 1.039939 1.480137 4 6 0 -1.279973 0.669367 -0.279511 5 1 0 -1.883569 1.168983 -1.036777 6 6 0 -1.240355 -0.741044 -0.277684 7 6 0 -0.336770 -1.419569 0.514122 8 1 0 -0.193422 -2.486500 0.406196 9 1 0 -0.027588 -1.039428 1.482811 10 1 0 -1.814859 -1.275710 -1.033643 11 6 0 1.474744 -0.650263 -0.259176 12 1 0 2.021134 -1.190539 0.503710 13 1 0 1.322371 -1.207925 -1.175364 14 6 0 1.436106 0.730961 -0.260604 15 1 0 1.253154 1.277365 -1.177975 16 1 0 1.951101 1.302496 0.501347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081916 0.000000 3 H 1.085569 1.811236 0.000000 4 C 1.379786 2.147180 2.158521 0.000000 5 H 2.145000 2.483594 3.095593 1.089677 0.000000 6 C 2.425516 3.407387 2.755781 1.410968 2.153636 7 C 2.820274 3.893854 2.654287 2.425518 3.390940 8 H 3.893854 4.961064 3.687907 3.407386 4.278004 9 H 2.654259 3.687879 2.080190 2.755763 3.830153 10 H 3.390934 4.277999 3.830171 2.153635 2.445660 11 C 2.892931 3.667892 2.884090 3.054554 3.897767 12 H 3.556441 4.355460 3.220021 3.869107 4.815304 13 H 3.558512 4.332051 3.753418 3.331512 3.993363 14 C 2.114663 2.568687 2.332919 2.716843 3.437230 15 H 2.377344 2.536311 2.985853 2.755654 3.141769 16 H 2.369076 2.568132 2.275264 3.383849 4.133806 6 7 8 9 10 6 C 0.000000 7 C 1.379789 0.000000 8 H 2.147179 1.081915 0.000000 9 H 2.158514 1.085569 1.811247 0.000000 10 H 1.089677 2.144998 2.483587 3.095595 0.000000 11 C 2.716679 2.114569 2.568514 2.333018 3.436927 12 H 3.383775 2.369024 2.567739 2.275683 4.133467 13 H 2.755244 2.377373 2.536477 2.986080 3.141160 14 C 3.054592 2.892761 3.667703 2.883778 3.897831 15 H 3.331979 3.558722 4.332304 3.753347 3.993961 16 H 3.868894 3.555862 4.354828 3.219176 4.815164 11 12 13 14 15 11 C 0.000000 12 H 1.082791 0.000000 13 H 1.083331 1.818753 0.000000 14 C 1.381766 2.149092 2.146859 0.000000 15 H 2.146868 3.083571 2.486255 1.083327 0.000000 16 H 2.149088 2.494020 3.083647 1.082794 1.818760 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380139 -1.410072 0.509694 2 1 0 0.266690 -2.480501 0.400822 3 1 0 0.064711 -1.040226 1.480353 4 6 0 1.260430 -0.705041 -0.285183 5 1 0 1.846490 -1.222120 -1.044498 6 6 0 1.259912 0.705927 -0.285085 7 6 0 0.379096 1.410201 0.509886 8 1 0 0.264871 2.480562 0.401167 9 1 0 0.063924 1.039964 1.480479 10 1 0 1.845552 1.223540 -1.044360 11 6 0 -1.456547 0.690442 -0.254160 12 1 0 -1.984271 1.246587 0.510461 13 1 0 -1.292965 1.242543 -1.171782 14 6 0 -1.456198 -0.691324 -0.253894 15 1 0 -1.292643 -1.243712 -1.171344 16 1 0 -1.983348 -1.247432 0.511154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994334 3.8664880 2.4559792 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.718358643586 -2.664650275163 0.963181448273 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.503970942042 -4.687468266579 0.757443261281 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 0.122286886689 -1.965743003011 2.797462475572 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.381867782606 -1.332335106289 -0.538918104409 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.489361222681 -2.309472878600 -1.973814696556 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.380888073018 1.334008595343 -0.538732834278 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 C7 Shell 7 SP 6 bf 16 - 19 0.716386764215 2.664894042673 0.963544794539 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 20 - 20 0.500534414649 4.687582727729 0.758095961955 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 21 - 21 0.120799561172 1.965246598751 2.797699719225 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 3.487587406931 2.312154842968 -1.973555230693 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.752475407900 1.304746165279 -0.480292261567 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -3.749729474810 2.355707741832 0.964632270014 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -2.443350405856 2.348066180774 -2.214346934547 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -2.751815117313 -1.306412207691 -0.479789612987 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.442741124448 -2.350275601119 -2.213519222797 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -3.747983858318 -2.357305627658 0.965941819120 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 144.0500107134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fcl14\Desktop\upload\Jmol\ex1_TS.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) = 0.112860206585 A.U. after 2 cycles NFock= 1 Conv=0.16D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-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=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.97D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.69D-09 Max=2.81D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05770 -0.95267 -0.92621 -0.80598 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61928 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50173 -0.46231 -0.46104 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09827 0.18496 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21009 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23826 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 -- -1.05770 -0.95267 -0.92621 -0.80598 -0.75184 1 1 C 1S 0.34933 -0.08931 0.47058 0.36869 -0.04143 2 1PX 0.04143 -0.11783 0.05599 -0.05842 -0.16477 3 1PY 0.09849 -0.03986 -0.01112 -0.08495 -0.02311 4 1PZ -0.05785 0.03548 -0.05757 0.12103 0.05069 5 2 H 1S 0.12143 -0.01628 0.22681 0.21651 0.00731 6 3 H 1S 0.16152 -0.00775 0.17524 0.23631 0.03391 7 4 C 1S 0.42080 -0.30406 0.28778 -0.26958 -0.18317 8 1PX -0.08921 -0.01583 -0.08304 -0.14978 -0.01603 9 1PY 0.06853 -0.06945 -0.20470 -0.20400 0.12120 10 1PZ 0.05900 -0.01161 0.06468 0.17740 -0.00872 11 5 H 1S 0.13872 -0.12364 0.13517 -0.18303 -0.11909 12 6 C 1S 0.42082 -0.30397 -0.28784 -0.26956 0.18323 13 1PX -0.08917 -0.01590 0.08318 -0.14993 0.01598 14 1PY -0.06859 0.06950 -0.20462 0.20388 0.12113 15 1PZ 0.05899 -0.01158 -0.06470 0.17744 0.00872 16 7 C 1S 0.34936 -0.08917 -0.47057 0.36871 0.04136 17 1PX 0.04150 -0.11785 -0.05601 -0.05846 0.16479 18 1PY -0.09845 0.03977 -0.01117 0.08489 -0.02304 19 1PZ -0.05787 0.03546 0.05758 0.12104 -0.05066 20 8 H 1S 0.12145 -0.01621 -0.22681 0.21652 -0.00738 21 9 H 1S 0.16153 -0.00771 -0.17522 0.23631 -0.03390 22 10 H 1S 0.13873 -0.12359 -0.13520 -0.18302 0.11912 23 11 C 1S 0.27700 0.50621 -0.11931 -0.12808 -0.40899 24 1PX 0.04596 -0.04481 -0.03282 0.05736 0.03703 25 1PY -0.06282 -0.14401 -0.08523 0.08316 -0.27843 26 1PZ 0.01258 -0.00507 -0.01093 0.06221 0.00325 27 12 H 1S 0.11319 0.21070 -0.07933 -0.01907 -0.28971 28 13 H 1S 0.11891 0.19665 -0.08206 -0.05947 -0.27194 29 14 C 1S 0.27699 0.50618 0.11948 -0.12801 0.40900 30 1PX 0.04592 -0.04488 0.03284 0.05741 -0.03689 31 1PY 0.06286 0.14401 -0.08516 -0.08316 -0.27844 32 1PZ 0.01255 -0.00512 0.01093 0.06222 -0.00313 33 15 H 1S 0.11889 0.19664 0.08213 -0.05942 0.27195 34 16 H 1S 0.11319 0.21068 0.07939 -0.01901 0.28971 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61928 -0.58826 -0.53047 -0.51235 1 1 C 1S -0.23982 0.06009 -0.00921 -0.00424 0.02877 2 1PX 0.14982 0.01555 -0.08310 -0.24081 -0.00973 3 1PY 0.11928 -0.34618 -0.09875 -0.04825 -0.04931 4 1PZ -0.25301 -0.15542 0.15888 0.30687 0.14776 5 2 H 1S -0.18747 0.26311 0.05771 0.03526 0.03408 6 3 H 1S -0.24390 -0.14807 0.10468 0.23686 0.10518 7 4 C 1S 0.28061 0.00143 0.02505 -0.01990 -0.01982 8 1PX 0.07048 0.13026 0.20761 0.18638 0.14033 9 1PY -0.16658 -0.29717 0.03816 0.28618 -0.05531 10 1PZ -0.11741 -0.23175 -0.13235 -0.16008 -0.07099 11 5 H 1S 0.25960 0.24397 0.13826 0.04718 0.10230 12 6 C 1S -0.28059 0.00137 0.02509 -0.01992 -0.01972 13 1PX -0.07034 0.13003 0.20766 0.18657 0.14018 14 1PY -0.16673 0.29726 -0.03796 -0.28604 0.05543 15 1PZ 0.11743 -0.23167 -0.13241 -0.16009 -0.07082 16 7 C 1S 0.23980 0.06016 -0.00927 -0.00421 0.02880 17 1PX -0.14992 0.01529 -0.08320 -0.24083 -0.00970 18 1PY 0.11906 0.34625 0.09868 0.04804 0.04875 19 1PZ 0.25310 -0.15530 0.15880 0.30689 0.14793 20 8 H 1S 0.18740 0.26316 0.05771 0.03527 0.03369 21 9 H 1S 0.24395 -0.14801 0.10459 0.23687 0.10541 22 10 H 1S -0.25963 0.24390 0.13832 0.04714 0.10224 23 11 C 1S -0.14377 0.01027 -0.00302 -0.02073 0.02210 24 1PX 0.03182 -0.00558 -0.20023 0.10975 0.11583 25 1PY -0.09366 0.09572 0.04473 0.19074 -0.56136 26 1PZ 0.04983 -0.13624 0.42614 -0.22213 -0.02978 27 12 H 1S -0.07760 -0.02116 0.28217 -0.07459 -0.25519 28 13 H 1S -0.12478 0.11908 -0.24205 0.19877 -0.17005 29 14 C 1S 0.14377 0.01036 -0.00306 -0.02076 0.02206 30 1PX -0.03183 -0.00556 -0.20012 0.10983 0.11553 31 1PY -0.09362 -0.09583 -0.04464 -0.19075 0.56142 32 1PZ -0.04964 -0.13626 0.42620 -0.22207 -0.03002 33 15 H 1S 0.12468 0.11918 -0.24208 0.19874 -0.17008 34 16 H 1S 0.07764 -0.02115 0.28215 -0.07461 -0.25519 11 12 13 14 15 O O O O O Eigenvalues -- -0.50173 -0.46231 -0.46104 -0.44024 -0.42925 1 1 C 1S 0.05077 -0.00677 -0.05274 0.00571 -0.01051 2 1PX 0.08736 0.31347 -0.11229 0.07410 -0.10613 3 1PY 0.48468 0.04630 0.01167 -0.32986 0.05714 4 1PZ 0.11774 0.22482 0.29574 -0.03715 0.23687 5 2 H 1S -0.34733 -0.08463 -0.05428 0.26964 -0.06279 6 3 H 1S 0.18676 0.09031 0.20088 -0.15829 0.18471 7 4 C 1S 0.06365 0.02284 0.06566 0.04699 0.02024 8 1PX -0.14267 0.28358 0.25245 0.04246 0.14707 9 1PY 0.00396 -0.18457 -0.02637 0.38706 0.00514 10 1PZ 0.20132 0.27709 -0.20548 0.19821 -0.13790 11 5 H 1S -0.12690 0.05316 0.27294 -0.22225 0.16215 12 6 C 1S -0.06367 0.02346 -0.06549 0.04691 -0.02033 13 1PX 0.14278 0.28577 -0.24969 0.04230 -0.14734 14 1PY 0.00415 0.18500 -0.02448 -0.38706 0.00559 15 1PZ -0.20141 0.27522 0.20799 0.19858 0.13737 16 7 C 1S -0.05075 -0.00726 0.05265 0.00577 0.01053 17 1PX -0.08774 0.31251 0.11526 0.07416 0.10574 18 1PY 0.48467 -0.04613 0.01113 0.33005 0.05663 19 1PZ -0.11754 0.22751 -0.29355 -0.03775 -0.23690 20 8 H 1S 0.34735 -0.08507 0.05327 0.26981 0.06233 21 9 H 1S -0.18666 0.09211 -0.19991 -0.15880 -0.18444 22 10 H 1S 0.12700 0.05568 -0.27223 -0.22275 -0.16178 23 11 C 1S -0.02237 0.01006 0.00114 0.00358 0.00031 24 1PX 0.00039 -0.30397 0.11790 -0.16833 -0.15828 25 1PY -0.00384 0.03401 0.00201 -0.10876 0.00102 26 1PZ -0.04549 -0.18817 -0.27078 -0.04896 0.37579 27 12 H 1S -0.03513 0.02611 -0.20540 -0.00870 0.28229 28 13 H 1S 0.02437 0.09066 0.20030 -0.03153 -0.27942 29 14 C 1S 0.02239 0.01005 -0.00104 0.00359 -0.00034 30 1PX -0.00018 -0.30273 -0.12048 -0.16821 0.15859 31 1PY -0.00325 -0.03424 0.00166 0.10865 0.00091 32 1PZ 0.04543 -0.19084 0.26907 -0.04941 -0.37568 33 15 H 1S -0.02453 0.09270 -0.19940 -0.03119 0.27937 34 16 H 1S 0.03484 0.02396 0.20563 -0.00904 -0.28235 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09827 1 1 C 1S -0.05766 -0.04429 -0.08132 0.01821 -0.04924 2 1PX 0.46819 0.03391 0.47990 0.03031 0.34802 3 1PY -0.16009 -0.03775 -0.14461 0.00642 -0.09813 4 1PZ 0.26421 -0.04324 0.28355 0.02154 0.17982 5 2 H 1S 0.04136 0.00857 0.00708 0.00186 -0.02130 6 3 H 1S -0.00686 -0.09700 0.01199 0.07275 0.01733 7 4 C 1S -0.00044 0.00638 -0.00426 -0.01681 -0.05372 8 1PX 0.20747 0.34140 -0.22878 -0.34382 -0.30375 9 1PY -0.03529 -0.02172 0.04730 0.00923 0.00285 10 1PZ 0.25479 0.29593 -0.20882 -0.29253 -0.29846 11 5 H 1S -0.05376 -0.00649 -0.03355 0.01100 0.00105 12 6 C 1S 0.00048 0.00639 -0.00428 0.01681 0.05373 13 1PX -0.20566 0.34248 -0.22894 0.34369 0.30375 14 1PY -0.03531 0.02212 -0.04745 0.00942 0.00305 15 1PZ -0.25324 0.29723 -0.20898 0.29239 0.29846 16 7 C 1S 0.05743 -0.04460 -0.08130 -0.01826 0.04924 17 1PX -0.46785 0.03628 0.47979 -0.03000 -0.34798 18 1PY -0.16018 0.03859 0.14490 0.00649 -0.09836 19 1PZ -0.26444 -0.04186 0.28359 -0.02133 -0.17987 20 8 H 1S -0.04132 0.00877 0.00708 -0.00188 0.02131 21 9 H 1S 0.00635 -0.09702 0.01203 -0.07273 -0.01733 22 10 H 1S 0.05372 -0.00676 -0.03353 -0.01103 -0.00106 23 11 C 1S -0.02535 0.07518 0.04535 0.07014 -0.05848 24 1PX 0.21931 0.47665 0.21402 0.48715 -0.34846 25 1PY -0.02236 0.10020 0.04221 0.07047 -0.05644 26 1PZ 0.10942 0.18553 0.09086 0.19702 -0.14651 27 12 H 1S -0.05224 0.01025 0.04861 -0.04307 -0.00079 28 13 H 1S -0.07557 0.02364 0.04273 -0.03122 0.00193 29 14 C 1S 0.02573 0.07504 0.04541 -0.07009 0.05847 30 1PX -0.21688 0.47793 0.21442 -0.48711 0.34851 31 1PY -0.02305 -0.09977 -0.04211 0.07011 -0.05621 32 1PZ -0.10844 0.18591 0.09092 -0.19685 0.14638 33 15 H 1S 0.07574 0.02334 0.04275 0.03131 -0.00198 34 16 H 1S 0.05224 0.00989 0.04854 0.04303 0.00084 21 22 23 24 25 V V V V V Eigenvalues -- 0.18496 0.19365 0.20969 0.21009 0.21629 1 1 C 1S 0.03966 -0.14403 -0.02933 -0.01859 0.14544 2 1PX 0.13006 -0.22015 -0.00117 -0.00919 0.10920 3 1PY 0.22606 -0.08936 0.00172 -0.04002 0.40397 4 1PZ -0.02712 0.31192 -0.00551 -0.01833 0.08009 5 2 H 1S 0.24691 0.04556 0.02647 -0.02836 0.29815 6 3 H 1S -0.07520 -0.20585 0.01966 0.03862 -0.28624 7 4 C 1S 0.14317 0.07215 -0.00607 0.02415 -0.24188 8 1PX 0.05705 -0.29658 0.00655 -0.00119 0.07220 9 1PY 0.56919 -0.06242 -0.03712 -0.01707 0.15073 10 1PZ -0.04735 0.29524 0.00641 0.00456 -0.06968 11 5 H 1S 0.11090 0.31072 -0.01458 -0.02073 0.16606 12 6 C 1S -0.14315 0.07219 0.00628 0.02409 -0.24202 13 1PX -0.05749 -0.29664 -0.00658 -0.00118 0.07243 14 1PY 0.56915 0.06213 -0.03697 0.01743 -0.15065 15 1PZ 0.04745 0.29528 -0.00633 0.00463 -0.06977 16 7 C 1S -0.03967 -0.14405 0.02912 -0.01883 0.14551 17 1PX -0.13024 -0.22024 0.00106 -0.00924 0.10958 18 1PY 0.22599 0.08915 0.00208 0.03999 -0.40392 19 1PZ 0.02717 0.31196 0.00536 -0.01830 0.07988 20 8 H 1S -0.24692 0.04559 -0.02669 -0.02813 0.29809 21 9 H 1S 0.07519 -0.20588 -0.01931 0.03872 -0.28614 22 10 H 1S -0.11089 0.31073 0.01446 -0.02084 0.16606 23 11 C 1S -0.01088 0.00308 -0.20532 -0.02405 0.01617 24 1PX -0.00023 0.01145 -0.06758 0.17253 0.00052 25 1PY 0.02362 0.00181 0.62738 -0.02395 0.01621 26 1PZ -0.00048 -0.00453 -0.02785 -0.39917 -0.04777 27 12 H 1S -0.00909 0.00540 -0.16369 0.41308 0.02804 28 13 H 1S -0.00328 -0.00743 -0.16817 -0.36505 -0.06338 29 14 C 1S 0.01089 0.00307 0.20512 -0.02578 0.01624 30 1PX 0.00021 0.01142 0.06870 0.17173 0.00048 31 1PY 0.02362 -0.00189 0.62760 0.01865 -0.01619 32 1PZ 0.00049 -0.00453 0.02425 -0.39947 -0.04773 33 15 H 1S 0.00330 -0.00746 0.16511 -0.36642 -0.06338 34 16 H 1S 0.00907 0.00536 0.16713 0.41171 0.02798 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23495 0.23826 1 1 C 1S -0.21328 -0.16713 0.39959 -0.00822 -0.18643 2 1PX -0.23189 0.01920 -0.04583 -0.01071 0.05088 3 1PY -0.03856 -0.11558 -0.14276 0.01542 0.36980 4 1PZ 0.34158 -0.15088 0.14481 -0.01124 0.00770 5 2 H 1S 0.14871 -0.00099 -0.38446 0.00011 0.43414 6 3 H 1S -0.20172 0.31394 -0.32112 -0.00308 0.02465 7 4 C 1S 0.35195 0.34054 -0.00620 -0.07398 -0.15181 8 1PX -0.24875 0.13134 0.05827 -0.04250 0.07872 9 1PY -0.03123 0.05536 0.03309 0.00471 -0.28448 10 1PZ 0.17408 -0.15560 -0.08053 0.07041 -0.10167 11 5 H 1S -0.04784 -0.39981 -0.05186 0.11437 -0.11002 12 6 C 1S -0.35185 -0.34057 -0.00612 0.07386 0.15165 13 1PX 0.24871 -0.13136 0.05826 0.04246 -0.07855 14 1PY -0.03096 0.05522 -0.03311 0.00466 -0.28467 15 1PZ -0.17403 0.15561 -0.08051 -0.07038 0.10170 16 7 C 1S 0.21323 0.16717 0.39963 0.00829 0.18640 17 1PX 0.23186 -0.01911 -0.04598 0.01075 -0.05107 18 1PY -0.03814 -0.11565 0.14279 0.01544 0.36978 19 1PZ -0.34158 0.15087 0.14487 0.01122 -0.00779 20 8 H 1S -0.14888 0.00099 -0.38455 -0.00016 -0.43414 21 9 H 1S 0.20180 -0.31398 -0.32116 0.00305 -0.02451 22 10 H 1S 0.04780 0.39983 -0.05186 -0.11422 0.11023 23 11 C 1S 0.00719 0.08905 0.09913 0.47077 0.02669 24 1PX -0.01918 -0.03856 -0.02253 -0.13198 0.00503 25 1PY -0.00777 -0.02379 0.06792 -0.03100 -0.04025 26 1PZ -0.00278 0.01457 -0.01959 0.06232 -0.02920 27 12 H 1S -0.00308 -0.07178 -0.07820 -0.40776 0.02336 28 13 H 1S -0.00441 -0.03596 -0.10346 -0.25305 -0.01886 29 14 C 1S -0.00716 -0.08906 0.09923 -0.47072 -0.02675 30 1PX 0.01919 0.03856 -0.02248 0.13197 -0.00499 31 1PY -0.00778 -0.02376 -0.06789 -0.03100 -0.04020 32 1PZ 0.00275 -0.01454 -0.01959 -0.06236 0.02921 33 15 H 1S 0.00436 0.03600 -0.10354 0.25299 0.01890 34 16 H 1S 0.00308 0.07175 -0.07820 0.40771 -0.02330 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S 0.09244 -0.00067 0.10167 -0.31171 2 1PX 0.12663 -0.00484 -0.04613 0.02347 3 1PY -0.14325 -0.02439 0.01125 -0.08955 4 1PZ -0.22875 -0.01018 0.05682 -0.17363 5 2 H 1S -0.19925 -0.02473 -0.06163 0.10426 6 3 H 1S 0.17200 0.01539 -0.12824 0.38441 7 4 C 1S -0.29818 0.01277 0.01739 -0.06279 8 1PX -0.06813 -0.01013 0.03848 -0.19792 9 1PY 0.24351 0.02368 -0.01494 0.05195 10 1PZ 0.12829 0.01384 -0.02859 0.26135 11 5 H 1S 0.39646 0.01067 -0.05114 0.28377 12 6 C 1S -0.29826 -0.01265 0.01752 0.06279 13 1PX -0.06792 0.01042 0.03850 0.19786 14 1PY -0.24344 0.02379 0.01480 0.05214 15 1PZ 0.12824 -0.01407 -0.02861 -0.26133 16 7 C 1S 0.09234 0.00157 0.10180 0.31164 17 1PX 0.12654 0.00447 -0.04615 -0.02339 18 1PY 0.14320 -0.02443 -0.01114 -0.08960 19 1PZ -0.22873 0.01063 0.05676 0.17359 20 8 H 1S -0.19905 0.02412 -0.06188 -0.10421 21 9 H 1S 0.17201 -0.01646 -0.12823 -0.38434 22 10 H 1S 0.39642 -0.01106 -0.05120 -0.28375 23 11 C 1S -0.04498 0.10614 -0.35967 -0.06469 24 1PX 0.00376 0.16422 0.05165 -0.01036 25 1PY -0.03308 -0.00647 -0.27290 -0.01613 26 1PZ 0.00747 -0.45095 0.04942 -0.00120 27 12 H 1S 0.04072 0.27240 0.33030 0.05590 28 13 H 1S 0.04550 -0.42478 0.37600 0.05656 29 14 C 1S -0.04482 -0.10911 -0.35880 0.06483 30 1PX 0.00373 -0.16369 0.05291 0.01034 31 1PY 0.03308 -0.00411 0.27301 -0.01623 32 1PZ 0.00740 0.45140 0.04554 0.00120 33 15 H 1S 0.04536 0.42789 0.37249 -0.05669 34 16 H 1S 0.04064 -0.26968 0.33259 -0.05605 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03116 0.98517 3 1PY -0.03050 -0.00295 1.08812 4 1PZ 0.03544 -0.02438 0.04792 1.07118 5 2 H 1S 0.55287 -0.07260 -0.80674 -0.10565 0.86534 6 3 H 1S 0.55215 -0.24668 0.30639 0.70782 -0.00634 7 4 C 1S 0.29851 0.33392 0.25619 -0.27036 -0.01343 8 1PX -0.36397 0.19666 -0.34404 0.51640 0.01603 9 1PY -0.23897 -0.30659 -0.06674 0.18096 0.00253 10 1PZ 0.25181 0.62744 0.12797 0.07658 -0.00267 11 5 H 1S -0.01269 -0.01420 -0.00702 0.02010 -0.01991 12 6 C 1S -0.00276 -0.00241 -0.01310 -0.00891 0.04892 13 1PX -0.00709 0.00218 -0.01877 -0.01478 0.00311 14 1PY 0.00747 0.02565 0.01551 -0.00070 -0.06703 15 1PZ -0.01580 -0.02082 -0.00113 -0.01488 0.00971 16 7 C 1S -0.03377 0.04141 -0.02946 0.01850 0.01343 17 1PX 0.04139 -0.22935 0.07220 -0.12791 -0.01322 18 1PY 0.02949 -0.07237 0.02698 -0.04463 -0.00997 19 1PZ 0.01850 -0.12796 0.04456 -0.11507 -0.00218 20 8 H 1S 0.01343 -0.01323 0.00996 -0.00217 0.00219 21 9 H 1S 0.00452 -0.00087 0.01641 0.00242 0.00060 22 10 H 1S 0.03983 0.05912 0.02670 -0.02002 -0.01274 23 11 C 1S -0.00427 -0.00869 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0.24253 0.01651 0.31148 16 7 C 1S 0.00452 -0.00276 -0.00709 -0.00748 -0.01580 17 1PX -0.00085 -0.00242 0.00218 -0.02566 -0.02082 18 1PY -0.01641 0.01310 0.01875 0.01550 0.00112 19 1PZ 0.00241 -0.00891 -0.01476 0.00069 -0.01487 20 8 H 1S 0.00060 0.04892 0.00305 0.06703 0.00971 21 9 H 1S 0.04885 -0.01653 -0.03882 -0.01708 -0.03439 22 10 H 1S 0.00759 -0.01953 -0.00767 -0.01993 -0.01001 23 11 C 1S -0.00851 -0.00625 0.03936 -0.00578 0.02948 24 1PX -0.05381 -0.01329 0.21623 -0.02316 0.17250 25 1PY -0.00736 -0.00012 0.02940 -0.00579 0.02468 26 1PZ -0.01924 -0.00548 0.08631 -0.01108 0.06739 27 12 H 1S 0.00584 0.00203 -0.00866 0.00212 -0.00719 28 13 H 1S 0.00253 0.00161 -0.00247 -0.00099 -0.00103 29 14 C 1S 0.00530 -0.00181 0.02101 -0.00429 0.02366 30 1PX 0.02223 -0.00221 -0.00769 -0.00050 -0.01322 31 1PY 0.00136 0.00068 -0.02388 0.00598 -0.02095 32 1PZ 0.01233 0.00571 0.00274 -0.00785 0.00325 33 15 H 1S 0.00106 0.00072 0.02825 -0.00429 0.02078 34 16 H 1S 0.00610 0.00802 0.03161 -0.00794 0.03351 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S -0.01953 1.10054 13 1PX -0.00768 0.05278 1.00955 14 1PY 0.01993 0.02903 0.02694 0.99313 15 1PZ -0.01001 -0.03460 -0.00520 -0.02305 1.05071 16 7 C 1S 0.03983 0.29851 -0.36414 0.23867 0.25185 17 1PX 0.05914 0.33412 0.19616 0.30670 0.62756 18 1PY -0.02665 -0.25590 0.34415 -0.06622 -0.12754 19 1PZ -0.02002 -0.27039 0.51658 -0.18059 0.07653 20 8 H 1S -0.01274 -0.01343 0.01604 -0.00252 -0.00267 21 9 H 1S 0.00759 0.00167 0.02993 -0.00605 0.00068 22 10 H 1S -0.01511 0.56719 0.42517 0.38031 -0.56423 23 11 C 1S 0.00346 -0.00181 0.02101 0.00430 0.02366 24 1PX 0.00329 -0.00221 -0.00773 0.00048 -0.01325 25 1PY 0.00007 -0.00068 0.02387 0.00600 0.02094 26 1PZ 0.00161 0.00572 0.00274 0.00785 0.00326 27 12 H 1S 0.00248 0.00802 0.03164 0.00797 0.03354 28 13 H 1S 0.00308 0.00072 0.02820 0.00430 0.02074 29 14 C 1S 0.00421 -0.00624 0.03935 0.00581 0.02949 30 1PX 0.02532 -0.01329 0.21629 0.02331 0.17255 31 1PY -0.00141 0.00012 -0.02925 -0.00579 -0.02456 32 1PZ 0.00860 -0.00547 0.08627 0.01113 0.06736 33 15 H 1S 0.00669 0.00161 -0.00247 0.00098 -0.00103 34 16 H 1S 0.00015 0.00203 -0.00866 -0.00212 -0.00719 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX -0.03118 0.98515 18 1PY 0.03047 0.00288 1.08814 19 1PZ 0.03545 -0.02436 -0.04794 1.07115 20 8 H 1S 0.55287 -0.07317 0.80671 -0.10553 0.86534 21 9 H 1S 0.55215 -0.24647 -0.30668 0.70777 -0.00635 22 10 H 1S -0.01269 -0.01421 0.00700 0.02010 -0.01991 23 11 C 1S 0.01376 -0.10905 -0.04833 -0.06672 -0.00498 24 1PX 0.13459 -0.39989 -0.14928 -0.22206 -0.00255 25 1PY 0.01949 -0.08595 -0.01742 -0.05000 0.00106 26 1PZ 0.04810 -0.17393 -0.05810 -0.09432 -0.00025 27 12 H 1S -0.00043 -0.02493 -0.00041 -0.01253 0.00681 28 13 H 1S 0.00666 -0.01386 -0.00272 -0.01077 0.00618 29 14 C 1S -0.00427 -0.00870 0.00408 -0.01255 0.00903 30 1PX -0.03244 0.00863 0.00736 -0.01815 -0.00546 31 1PY 0.00091 0.02250 0.01020 0.01454 0.01367 32 1PZ -0.01397 0.00302 0.00280 -0.00978 -0.00215 33 15 H 1S 0.00883 -0.03343 -0.01344 -0.01843 -0.00233 34 16 H 1S 0.00897 -0.03439 -0.01419 -0.02079 -0.00197 21 22 23 24 25 21 9 H 1S 0.85081 22 10 H 1S 0.07758 0.86249 23 11 C 1S 0.00530 0.00421 1.11900 24 1PX 0.02221 0.02531 -0.01115 1.02286 25 1PY -0.00135 0.00143 0.05836 -0.00967 1.02274 26 1PZ 0.01232 0.00861 -0.00609 -0.03902 -0.00815 27 12 H 1S 0.00607 0.00015 0.55473 -0.38401 0.39862 28 13 H 1S 0.00108 0.00670 0.55443 0.14423 0.39640 29 14 C 1S -0.00851 0.00346 0.30557 0.07407 -0.49430 30 1PX -0.05381 0.00329 0.07384 0.66153 0.05216 31 1PY 0.00732 -0.00007 0.49435 -0.05140 -0.64642 32 1PZ -0.01921 0.00160 0.03017 0.22451 0.02029 33 15 H 1S 0.00253 0.00308 -0.00745 -0.01685 0.01202 34 16 H 1S 0.00585 0.00247 -0.00971 -0.01900 0.01500 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.59504 0.86254 28 13 H 1S -0.69523 -0.01058 0.85615 29 14 C 1S 0.03037 -0.00972 -0.00744 1.11900 30 1PX 0.22465 -0.01903 -0.01682 -0.01112 1.02285 31 1PY -0.01986 -0.01501 -0.01203 -0.05837 0.00966 32 1PZ 0.19343 -0.01896 0.00266 -0.00607 -0.03901 33 15 H 1S 0.00264 0.07691 -0.02617 0.55445 0.14426 34 16 H 1S -0.01896 -0.02606 0.07692 0.55472 -0.38364 31 32 33 34 31 1PY 1.02276 32 1PZ 0.00816 1.11572 33 15 H 1S -0.39661 -0.69509 0.85615 34 16 H 1S -0.39858 0.59532 -0.01059 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98517 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07118 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85080 7 4 C 1S 0.00000 1.10054 8 1PX 0.00000 0.00000 1.00958 9 1PY 0.00000 0.00000 0.00000 0.99308 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S 0.00000 1.10054 13 1PX 0.00000 0.00000 1.00955 14 1PY 0.00000 0.00000 0.00000 0.99313 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05071 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX 0.00000 0.98515 18 1PY 0.00000 0.00000 1.08814 19 1PZ 0.00000 0.00000 0.00000 1.07115 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85081 22 10 H 1S 0.00000 0.86249 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02286 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02274 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.00000 0.86254 28 13 H 1S 0.00000 0.00000 0.85615 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02276 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98517 3 1PY 1.08812 4 1PZ 1.07118 5 2 H 1S 0.86534 6 3 H 1S 0.85080 7 4 C 1S 1.10054 8 1PX 1.00958 9 1PY 0.99308 10 1PZ 1.05070 11 5 H 1S 0.86249 12 6 C 1S 1.10054 13 1PX 1.00955 14 1PY 0.99313 15 1PZ 1.05071 16 7 C 1S 1.12397 17 1PX 0.98515 18 1PY 1.08814 19 1PZ 1.07115 20 8 H 1S 0.86534 21 9 H 1S 0.85081 22 10 H 1S 0.86249 23 11 C 1S 1.11900 24 1PX 1.02286 25 1PY 1.02274 26 1PZ 1.11572 27 12 H 1S 0.86254 28 13 H 1S 0.85615 29 14 C 1S 1.11900 30 1PX 1.02285 31 1PY 1.02276 32 1PZ 1.11572 33 15 H 1S 0.85615 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268437 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865343 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850803 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153910 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862493 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153934 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865345 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850805 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862491 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280314 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862544 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856151 0.000000 0.000000 0.000000 14 C 0.000000 4.280327 0.000000 0.000000 15 H 0.000000 0.000000 0.856147 0.000000 16 H 0.000000 0.000000 0.000000 0.862552 Mulliken charges: 1 1 C -0.268437 2 H 0.134657 3 H 0.149197 4 C -0.153910 5 H 0.137507 6 C -0.153934 7 C -0.268405 8 H 0.134655 9 H 0.149195 10 H 0.137509 11 C -0.280314 12 H 0.137456 13 H 0.143849 14 C -0.280327 15 H 0.143853 16 H 0.137448 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015417 4 C -0.016402 6 C -0.016425 7 C 0.015445 11 C 0.000991 14 C 0.000975 APT charges: 1 1 C -0.219713 2 H 0.154905 3 H 0.122214 4 C -0.194333 5 H 0.154266 6 C -0.194424 7 C -0.219650 8 H 0.154904 9 H 0.122209 10 H 0.154273 11 C -0.303730 12 H 0.150699 13 H 0.135680 14 C -0.303750 15 H 0.135702 16 H 0.150673 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057406 4 C -0.040066 6 C -0.040151 7 C 0.057462 11 C -0.017351 14 C -0.017374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5321 Y= -0.0001 Z= 0.1476 Tot= 0.5522 N-N= 1.440500107134D+02 E-N=-2.461496956988D+02 KE=-2.102721229122D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057700 -1.075241 2 O -0.952675 -0.971439 3 O -0.926207 -0.941254 4 O -0.805984 -0.818342 5 O -0.751845 -0.777567 6 O -0.656489 -0.680197 7 O -0.619276 -0.613102 8 O -0.588259 -0.586486 9 O -0.530473 -0.499588 10 O -0.512348 -0.489808 11 O -0.501732 -0.505141 12 O -0.462311 -0.453837 13 O -0.461036 -0.480583 14 O -0.440235 -0.447727 15 O -0.429246 -0.457697 16 O -0.327547 -0.360865 17 O -0.325334 -0.354733 18 V 0.017324 -0.260065 19 V 0.030668 -0.254556 20 V 0.098268 -0.218322 21 V 0.184965 -0.168019 22 V 0.193646 -0.188136 23 V 0.209693 -0.151704 24 V 0.210094 -0.237064 25 V 0.216291 -0.211609 26 V 0.218228 -0.178891 27 V 0.224924 -0.243744 28 V 0.229009 -0.244545 29 V 0.234953 -0.245865 30 V 0.238258 -0.188970 31 V 0.239727 -0.207083 32 V 0.244451 -0.201748 33 V 0.244614 -0.228611 34 V 0.249275 -0.209644 Total kinetic energy from orbitals=-2.102721229122D+01 Exact polarizability: 62.766 -0.002 67.150 -6.705 -0.003 33.564 Approx polarizability: 52.485 -0.002 60.146 -7.633 -0.004 24.975 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 --- -949.1294 -3.9061 -3.7625 -0.9012 -0.0065 0.1916 Low frequencies --- 3.2565 145.0094 200.5052 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5117045 4.9034770 3.6302207 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 -- -949.1294 145.0094 200.5051 Red. masses -- 6.8321 2.0450 4.7300 Frc consts -- 3.6262 0.0253 0.1120 IR Inten -- 15.7232 0.5775 2.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 0.09 -0.07 0.05 0.05 0.24 -0.15 0.10 2 1 0.10 -0.06 0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 3 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 4 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 5 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 6 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 7 6 0.33 0.09 0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.11 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 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 11 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 0.02 0.21 0.09 12 1 0.19 0.05 0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 13 1 0.19 0.05 0.08 -0.20 0.21 0.29 -0.17 0.30 0.09 14 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 15 1 0.19 -0.05 0.08 0.20 0.21 -0.30 0.17 0.30 -0.09 16 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 4 5 6 A A A Frequencies -- 272.3517 355.1463 406.8736 Red. masses -- 2.6565 2.7479 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4120 0.6345 1.2545 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.16 -0.02 0.22 0.01 -0.05 0.01 -0.06 2 1 0.03 0.06 0.35 -0.09 0.21 0.26 0.06 0.00 -0.09 3 1 0.12 0.22 0.14 -0.02 0.47 -0.07 -0.28 -0.02 -0.13 4 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 0.03 0.12 5 1 -0.33 -0.04 -0.21 0.19 -0.11 0.10 0.39 -0.01 0.36 6 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 0.03 -0.12 7 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 1 -0.33 0.04 -0.21 0.19 0.11 0.10 -0.39 -0.01 -0.36 11 6 0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 -0.03 0.02 12 1 0.03 0.01 -0.13 -0.09 0.01 0.01 0.17 0.03 0.01 13 1 0.20 0.00 -0.06 -0.09 0.01 0.01 0.18 -0.06 0.01 14 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 -0.03 -0.02 15 1 0.20 0.00 -0.06 -0.09 -0.01 0.01 -0.18 -0.06 -0.01 16 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 -0.17 0.03 -0.01 7 8 9 A A A Frequencies -- 467.4342 592.4304 662.1055 Red. masses -- 3.6336 2.3568 1.0870 Frc consts -- 0.4678 0.4873 0.2807 IR Inten -- 3.5561 3.2364 6.0108 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 2 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 3 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 4 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 5 1 -0.25 0.07 -0.22 -0.22 0.05 0.08 -0.03 0.00 -0.01 6 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 7 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 1 0.25 0.07 0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 11 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 12 1 0.30 -0.06 0.14 0.00 0.00 0.01 0.41 -0.08 0.29 13 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.08 -0.08 14 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 15 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.08 -0.08 16 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 10 11 12 A A A Frequencies -- 713.0366 796.8227 863.1840 Red. masses -- 1.1620 1.2233 1.0313 Frc consts -- 0.3481 0.4576 0.4528 IR Inten -- 23.7580 0.0021 9.0502 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 2 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 3 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 4 6 0.05 0.01 0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 5 1 -0.28 0.02 -0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 6 6 0.05 -0.01 0.03 0.07 0.02 0.03 0.01 0.00 0.00 7 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 0.00 9 1 0.29 0.16 0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 10 1 -0.28 -0.02 -0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 11 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 12 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 -0.22 -0.42 0.16 13 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 14 6 -0.03 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 -0.03 15 1 0.01 0.02 -0.02 0.03 -0.02 0.03 0.04 -0.42 0.26 16 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 -0.22 0.42 0.16 13 14 15 A A A Frequencies -- 897.9926 924.2074 927.0177 Red. masses -- 1.2697 1.1335 1.0663 Frc consts -- 0.6033 0.5704 0.5399 IR Inten -- 8.9473 26.7488 0.8822 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 2 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 3 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.05 -0.01 -0.02 4 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 5 1 0.20 -0.06 0.19 -0.33 0.02 -0.27 0.00 0.02 -0.03 6 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 7 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 1 0.20 0.06 0.19 -0.33 -0.02 -0.27 0.00 0.02 0.03 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 12 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.02 0.25 13 1 -0.23 0.01 -0.07 -0.09 -0.02 -0.03 -0.46 -0.02 -0.13 14 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 15 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 0.46 -0.02 0.13 16 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 16 17 18 A A A Frequencies -- 954.6948 973.5274 1035.6206 Red. masses -- 1.3243 1.4212 1.1318 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4539 2.0835 0.7656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 0.03 0.03 0.02 2 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 -0.19 0.08 -0.27 3 1 0.31 0.23 -0.01 0.20 0.00 0.07 -0.39 0.02 -0.12 4 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 -0.01 -0.02 -0.02 5 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 -0.03 -0.07 0.00 6 6 0.04 0.02 0.03 0.10 0.02 0.08 0.01 -0.02 0.02 7 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 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 0.03 -0.07 0.00 11 6 -0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 -0.05 -0.16 13 1 -0.21 -0.02 -0.07 -0.04 0.01 0.00 -0.29 -0.10 -0.10 14 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.20 0.02 -0.07 0.04 0.01 0.00 0.29 -0.10 0.10 16 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 -0.05 0.16 19 20 21 A A A Frequencies -- 1047.8641 1092.3005 1092.6846 Red. masses -- 1.4823 1.2134 1.3313 Frc consts -- 0.9589 0.8530 0.9365 IR Inten -- 10.1422 111.2446 2.1270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 -0.06 0.03 -0.03 2 1 -0.39 -0.05 0.28 0.26 -0.04 0.15 0.31 -0.03 0.09 3 1 0.15 0.31 -0.10 0.34 -0.06 0.12 0.31 -0.13 0.14 4 6 -0.01 0.06 0.07 0.00 0.01 0.02 0.01 -0.02 0.00 5 1 -0.04 0.20 -0.06 0.00 0.05 0.00 0.00 -0.08 0.04 6 6 0.01 0.06 -0.07 0.00 -0.02 0.02 -0.01 -0.02 -0.01 7 6 0.01 -0.10 0.04 -0.06 -0.02 -0.05 0.06 0.03 0.04 8 1 0.39 -0.05 -0.28 0.24 0.04 0.15 -0.33 -0.03 -0.10 9 1 -0.15 0.31 0.10 0.32 0.05 0.11 -0.34 -0.14 -0.15 10 1 0.04 0.20 0.06 0.00 -0.06 0.00 0.00 -0.08 -0.04 11 6 0.03 0.00 0.01 -0.04 -0.01 -0.02 0.09 0.01 0.02 12 1 -0.13 -0.02 -0.08 0.30 0.07 0.15 -0.27 -0.09 -0.14 13 1 -0.20 -0.04 -0.05 0.35 0.08 0.11 -0.36 -0.01 -0.07 14 6 -0.03 0.00 -0.01 -0.05 0.01 -0.02 -0.09 0.01 -0.02 15 1 0.20 -0.04 0.05 0.38 -0.08 0.11 0.33 -0.01 0.07 16 1 0.13 -0.02 0.08 0.31 -0.08 0.16 0.25 -0.09 0.13 22 23 24 A A A Frequencies -- 1132.4125 1176.5377 1247.8582 Red. masses -- 1.4926 1.2986 1.1551 Frc consts -- 1.1277 1.0591 1.0597 IR Inten -- 0.3244 3.2371 0.8774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 2 1 0.03 0.00 0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 3 1 0.07 -0.04 0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 4 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 5 1 0.01 -0.01 0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 6 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 7 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 1 -0.01 -0.01 -0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.14 0.46 -0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 13 1 -0.03 -0.44 -0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 14 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 0.03 -0.44 0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 16 1 -0.14 0.46 0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 25 26 27 A A A Frequencies -- 1298.1137 1306.1199 1324.1563 Red. masses -- 1.1633 1.0427 1.1123 Frc consts -- 1.1550 1.0481 1.1491 IR Inten -- 4.1990 0.3254 23.9029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 2 1 -0.16 -0.01 0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 3 1 -0.19 -0.42 0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 4 6 0.04 -0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 5 1 0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 6 6 0.04 0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 7 6 -0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 8 1 -0.16 0.01 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 1 0.18 -0.29 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 12 1 0.03 0.00 0.02 0.08 0.43 -0.23 -0.07 -0.39 0.28 13 1 0.02 -0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 15 1 0.02 0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 16 1 0.03 0.00 0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.28 28 29 30 A A A Frequencies -- 1328.2481 1388.7950 1444.0576 Red. masses -- 1.1035 2.1720 3.9011 Frc consts -- 1.1471 2.4683 4.7930 IR Inten -- 9.6633 15.5124 1.3789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 0.03 -0.08 0.06 2 1 0.26 0.00 -0.42 -0.25 0.06 0.41 -0.24 -0.02 0.05 3 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 -0.25 0.08 -0.09 4 6 -0.02 -0.03 0.03 -0.07 0.12 0.07 0.05 0.22 -0.04 5 1 0.06 0.17 -0.05 -0.15 -0.18 0.18 -0.09 -0.03 -0.01 6 6 0.02 -0.03 -0.03 -0.07 -0.12 0.07 0.05 -0.22 -0.04 7 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 0.03 0.08 0.06 8 1 -0.26 -0.01 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 1 -0.06 0.17 0.05 -0.15 0.18 0.18 -0.09 0.03 -0.01 11 6 0.00 0.00 0.00 0.02 -0.04 0.01 -0.07 0.26 -0.03 12 1 0.00 0.00 0.01 -0.05 0.02 -0.08 0.14 -0.04 0.31 13 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 0.30 -0.05 -0.12 14 6 0.00 0.00 0.00 0.02 0.04 0.01 -0.07 -0.26 -0.03 15 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 0.30 0.05 -0.12 16 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 0.14 0.04 0.31 31 32 33 A A A Frequencies -- 1606.0078 1609.6661 2704.6821 Red. masses -- 8.9535 7.0473 1.0872 Frc consts -- 13.6062 10.7583 4.6858 IR Inten -- 1.5995 0.1677 0.7462 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.15 -0.13 -0.20 -0.18 0.20 0.00 0.01 0.01 2 1 0.05 0.09 -0.05 0.02 -0.16 -0.09 -0.01 -0.09 0.00 3 1 0.11 -0.14 -0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 4 6 -0.14 -0.35 0.12 0.25 0.21 -0.23 0.00 0.00 0.00 5 1 0.01 -0.03 0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 6 6 -0.14 0.35 0.12 -0.25 0.21 0.23 0.00 0.00 0.00 7 6 0.12 -0.15 -0.13 0.20 -0.18 -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 0.14 -0.01 0.09 0.16 -0.09 -0.05 -0.05 0.14 10 1 0.01 0.03 0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 11 6 0.01 0.39 0.01 0.01 0.01 0.01 -0.02 0.00 0.05 12 1 -0.11 0.00 0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 13 1 0.08 0.00 -0.19 0.00 -0.02 -0.02 0.06 0.26 -0.39 14 6 0.01 -0.39 0.01 -0.01 0.01 -0.01 0.02 0.00 -0.05 15 1 0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 16 1 -0.11 0.00 0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 34 35 36 A A A Frequencies -- 2708.6885 2711.7361 2735.8082 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8808 IR Inten -- 26.4659 9.9916 86.9607 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 2 1 0.05 0.36 0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 3 1 -0.18 0.16 0.53 0.16 -0.16 -0.49 -0.01 0.01 0.03 4 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 5 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 6 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 7 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 0.53 -0.17 -0.16 0.49 -0.01 -0.01 0.03 10 1 0.09 0.08 -0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 12 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 13 1 0.00 0.02 -0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 14 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 15 1 0.00 -0.02 -0.02 0.01 -0.07 -0.10 -0.06 0.27 0.39 16 1 0.03 0.03 -0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 37 38 39 A A A Frequencies -- 2752.0809 2758.4443 2762.5952 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8718 90.7813 28.2452 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 2 1 0.02 0.16 0.01 0.04 0.28 0.03 0.06 0.50 0.05 3 1 -0.04 0.03 0.11 0.02 -0.04 -0.07 0.10 -0.13 -0.32 4 6 0.03 -0.03 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 5 1 -0.37 0.32 0.47 -0.16 0.14 0.20 0.02 -0.01 -0.02 6 6 -0.03 -0.03 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 7 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 0.04 -0.28 0.03 -0.06 0.50 -0.05 9 1 0.04 0.03 -0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 10 1 0.37 0.32 -0.47 -0.16 -0.14 0.20 -0.02 -0.01 0.02 11 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 12 1 -0.01 0.01 0.02 -0.19 0.20 0.28 0.11 -0.12 -0.16 13 1 0.01 0.02 -0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 14 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 15 1 -0.01 0.02 0.04 0.07 -0.21 -0.36 0.04 -0.13 -0.21 16 1 0.01 0.01 -0.02 -0.19 -0.20 0.28 -0.11 -0.12 0.16 40 41 42 A A A Frequencies -- 2763.7560 2771.6751 2774.1494 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7523 4.7722 IR Inten -- 118.1146 24.6975 140.8285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 0.01 0.01 -0.01 2 1 0.01 0.10 0.01 0.06 0.51 0.05 -0.03 -0.26 -0.03 3 1 0.07 -0.07 -0.20 0.09 -0.12 -0.29 -0.06 0.07 0.19 4 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.34 -0.29 -0.42 -0.04 0.03 0.04 -0.04 0.03 0.05 6 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 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 1 0.34 0.29 -0.42 -0.04 -0.03 0.04 0.04 0.03 -0.05 11 6 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 12 1 -0.07 0.07 0.11 0.12 -0.13 -0.18 0.21 -0.22 -0.31 13 1 0.03 0.10 -0.17 -0.04 -0.12 0.20 -0.07 -0.22 0.37 14 6 0.00 0.01 0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 15 1 0.03 -0.10 -0.16 -0.04 0.12 0.20 0.07 -0.22 -0.37 16 1 -0.07 -0.07 0.11 0.12 0.13 -0.18 -0.21 -0.22 0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.22128 466.76498 734.83570 X 0.99964 -0.00014 -0.02685 Y 0.00014 1.00000 -0.00001 Z 0.02685 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21114 0.18556 0.11787 Rotational constants (GHZ): 4.39943 3.86649 2.45598 1 imaginary frequencies ignored. Zero-point vibrational energy 339299.2 (Joules/Mol) 81.09446 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.64 288.48 391.85 510.98 585.40 (Kelvin) 672.53 852.37 952.62 1025.90 1146.45 1241.93 1292.01 1329.73 1333.77 1373.59 1400.69 1490.03 1507.64 1571.57 1572.13 1629.29 1692.77 1795.39 1867.69 1879.21 1905.16 1911.05 1998.16 2077.67 2310.68 2315.95 3891.43 3897.19 3901.58 3936.21 3959.63 3968.78 3974.75 3976.42 3987.82 3991.38 Zero-point correction= 0.129232 (Hartree/Particle) Thermal correction to Energy= 0.135650 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099768 Sum of electronic and zero-point Energies= 0.242092 Sum of electronic and thermal Energies= 0.248511 Sum of electronic and thermal Enthalpies= 0.249455 Sum of electronic and thermal Free Energies= 0.212628 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.122 24.776 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.934 Vibration 1 0.616 1.908 2.737 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.143 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 0.128865D-45 -45.889866 -105.665322 Total V=0 0.357036D+14 13.552712 31.206273 Vib (Bot) 0.328350D-58 -58.483663 -134.663611 Vib (Bot) 1 0.140030D+01 0.146221 0.336686 Vib (Bot) 2 0.994273D+00 -0.002494 -0.005744 Vib (Bot) 3 0.708749D+00 -0.149507 -0.344253 Vib (Bot) 4 0.517759D+00 -0.285872 -0.658245 Vib (Bot) 5 0.435848D+00 -0.360665 -0.830461 Vib (Bot) 6 0.361630D+00 -0.441735 -1.017133 Vib (Bot) 7 0.254006D+00 -0.595155 -1.370396 Vib (V=0) 0.909735D+01 0.958915 2.207984 Vib (V=0) 1 0.198689D+01 0.298173 0.686570 Vib (V=0) 2 0.161291D+01 0.207611 0.478043 Vib (V=0) 3 0.136737D+01 0.135885 0.312887 Vib (V=0) 4 0.121977D+01 0.086279 0.198666 Vib (V=0) 5 0.116330D+01 0.065691 0.151259 Vib (V=0) 6 0.111707D+01 0.048081 0.110710 Vib (V=0) 7 0.106082D+01 0.025642 0.059042 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134276D+06 5.128000 11.807656 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049504 0.000008192 0.000003321 2 1 -0.000007105 0.000001755 -0.000001402 3 1 -0.000004146 0.000003258 -0.000000363 4 6 -0.000008434 0.000081517 -0.000025919 5 1 -0.000009857 0.000003306 0.000007494 6 6 -0.000006925 -0.000080888 -0.000028376 7 6 0.000054507 -0.000006455 -0.000001743 8 1 -0.000009586 -0.000004747 0.000001092 9 1 -0.000001962 -0.000004538 0.000000128 10 1 -0.000012160 -0.000003945 0.000009426 11 6 -0.000039938 -0.000043204 0.000023951 12 1 0.000009305 0.000002901 0.000002051 13 1 0.000008367 -0.000000443 -0.000004787 14 6 -0.000037315 0.000046168 0.000021430 15 1 -0.000001282 0.000000984 -0.000001870 16 1 0.000017025 -0.000003862 -0.000004433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081517 RMS 0.000024795 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096922 RMS 0.000013589 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10205 0.00172 0.00750 0.00995 0.01027 Eigenvalues --- 0.01719 0.01915 0.02330 0.02700 0.02799 Eigenvalues --- 0.03031 0.03067 0.03219 0.04148 0.04158 Eigenvalues --- 0.04301 0.04757 0.04799 0.05107 0.06054 Eigenvalues --- 0.06092 0.06242 0.07165 0.08997 0.10734 Eigenvalues --- 0.11016 0.12595 0.13265 0.25790 0.25891 Eigenvalues --- 0.25936 0.26064 0.26622 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40502 0.56156 Eigenvalues --- 0.56700 0.64398 Eigenvectors required to have negative eigenvalues: R11 R4 R14 R6 D39 1 -0.59268 -0.59266 0.16029 -0.15732 -0.15621 D43 D4 D21 R7 R3 1 0.15613 -0.13968 0.13966 0.13647 0.13647 Angle between quadratic step and forces= 79.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025500 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R2 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R3 2.60742 0.00003 0.00000 -0.00004 -0.00004 2.60738 R4 3.99613 -0.00002 0.00000 0.00013 0.00013 3.99626 R5 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R6 2.66634 0.00010 0.00000 0.00026 0.00026 2.66661 R7 2.60742 0.00003 0.00000 -0.00004 -0.00004 2.60738 R8 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R9 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R10 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R11 3.99596 -0.00002 0.00000 0.00030 0.00030 3.99626 R12 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R13 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R14 2.61116 0.00004 0.00000 -0.00002 -0.00002 2.61114 R15 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R16 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 A1 1.97859 0.00000 0.00000 0.00003 0.00003 1.97862 A2 2.11119 0.00000 0.00000 -0.00006 -0.00006 2.11113 A3 1.78123 0.00001 0.00000 0.00011 0.00011 1.78134 A4 2.12516 0.00000 0.00000 0.00005 0.00005 2.12521 A5 1.52553 0.00000 0.00000 -0.00016 -0.00016 1.52537 A6 1.74399 0.00000 0.00000 0.00002 0.00002 1.74401 A7 2.09681 0.00000 0.00000 0.00004 0.00004 2.09686 A8 2.10679 0.00000 0.00000 0.00005 0.00005 2.10684 A9 2.06550 0.00000 0.00000 -0.00005 -0.00005 2.06545 A10 2.10679 -0.00001 0.00000 0.00005 0.00005 2.10684 A11 2.06550 0.00000 0.00000 -0.00004 -0.00004 2.06545 A12 2.09681 0.00000 0.00000 0.00005 0.00005 2.09686 A13 2.11119 0.00000 0.00000 -0.00006 -0.00006 2.11113 A14 2.12514 0.00000 0.00000 0.00006 0.00006 2.12521 A15 1.74391 0.00000 0.00000 0.00010 0.00010 1.74401 A16 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A17 1.78113 0.00001 0.00000 0.00021 0.00021 1.78134 A18 1.52572 -0.00001 0.00000 -0.00034 -0.00034 1.52537 A19 1.56390 0.00000 0.00000 0.00010 0.00010 1.56401 A20 1.57230 0.00000 0.00000 -0.00022 -0.00022 1.57209 A21 1.91781 0.00001 0.00000 0.00009 0.00009 1.91790 A22 1.99323 0.00000 0.00000 0.00002 0.00002 1.99325 A23 2.11018 0.00000 0.00000 -0.00005 -0.00005 2.11013 A24 2.10570 0.00000 0.00000 0.00004 0.00004 2.10574 A25 1.91790 0.00001 0.00000 0.00000 0.00000 1.91790 A26 1.57219 -0.00001 0.00000 -0.00010 -0.00010 1.57209 A27 1.56387 0.00001 0.00000 0.00014 0.00014 1.56401 A28 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A29 2.11017 -0.00001 0.00000 -0.00004 -0.00004 2.11013 A30 1.99324 0.00000 0.00000 0.00001 0.00001 1.99325 D1 0.01238 0.00000 0.00000 -0.00019 -0.00019 0.01219 D2 2.97150 0.00000 0.00000 0.00009 0.00009 2.97159 D3 2.73968 -0.00001 0.00000 -0.00015 -0.00015 2.73953 D4 -0.58438 0.00000 0.00000 0.00013 0.00013 -0.58425 D5 -1.91840 -0.00001 0.00000 -0.00032 -0.00032 -1.91871 D6 1.04072 -0.00001 0.00000 -0.00003 -0.00003 1.04069 D7 -3.08764 0.00000 0.00000 -0.00021 -0.00021 -3.08785 D8 -0.94330 0.00000 0.00000 -0.00024 -0.00024 -0.94354 D9 1.04994 0.00000 0.00000 -0.00023 -0.00023 1.04971 D10 1.21730 0.00000 0.00000 -0.00021 -0.00021 1.21709 D11 -2.92155 0.00000 0.00000 -0.00024 -0.00024 -2.92179 D12 -0.92831 0.00000 0.00000 -0.00022 -0.00022 -0.92854 D13 -0.90859 0.00000 0.00000 -0.00024 -0.00024 -0.90882 D14 1.23575 0.00000 0.00000 -0.00026 -0.00026 1.23549 D15 -3.05420 0.00000 0.00000 -0.00025 -0.00025 -3.05445 D16 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D17 -2.96227 0.00000 0.00000 -0.00034 -0.00034 -2.96261 D18 2.96232 0.00000 0.00000 0.00029 0.00029 2.96261 D19 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D20 -2.97151 0.00000 0.00000 -0.00008 -0.00008 -2.97159 D21 0.58436 0.00000 0.00000 -0.00011 -0.00011 0.58425 D22 -1.04092 0.00001 0.00000 0.00023 0.00023 -1.04069 D23 -0.01245 0.00000 0.00000 0.00026 0.00026 -0.01219 D24 -2.73977 0.00001 0.00000 0.00024 0.00024 -2.73953 D25 1.91814 0.00002 0.00000 0.00057 0.00057 1.91871 D26 3.05491 0.00000 0.00000 -0.00046 -0.00046 3.05445 D27 -1.23505 0.00000 0.00000 -0.00044 -0.00044 -1.23549 D28 0.90929 0.00000 0.00000 -0.00047 -0.00047 0.90882 D29 -1.04929 0.00000 0.00000 -0.00041 -0.00041 -1.04971 D30 0.94393 0.00000 0.00000 -0.00039 -0.00039 0.94354 D31 3.08827 0.00000 0.00000 -0.00042 -0.00042 3.08785 D32 0.92901 0.00000 0.00000 -0.00047 -0.00047 0.92854 D33 2.92224 0.00000 0.00000 -0.00045 -0.00045 2.92179 D34 -1.21661 0.00000 0.00000 -0.00048 -0.00048 -1.21709 D35 -0.00041 0.00000 0.00000 0.00040 0.00040 0.00000 D36 -1.78899 0.00000 0.00000 0.00052 0.00052 -1.78847 D37 1.77987 0.00001 0.00000 0.00055 0.00055 1.78043 D38 -1.78067 -0.00001 0.00000 0.00024 0.00024 -1.78043 D39 2.71393 -0.00001 0.00000 0.00036 0.00036 2.71429 D40 -0.00039 0.00000 0.00000 0.00039 0.00039 0.00000 D41 1.78826 0.00000 0.00000 0.00021 0.00021 1.78847 D42 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D43 -2.71465 0.00001 0.00000 0.00036 0.00036 -2.71429 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000841 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-2.688801D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1147 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.411 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.3798 -DE/DX = 0.0 ! ! R8 R(6,10) 1.0897 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0856 -DE/DX = 0.0 ! ! R11 R(7,11) 2.1146 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3648 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9623 -DE/DX = 0.0 ! ! A3 A(2,1,14) 102.057 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.7625 -DE/DX = 0.0 ! ! A5 A(3,1,14) 87.4065 -DE/DX = 0.0 ! ! A6 A(4,1,14) 99.9232 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1386 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7102 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3444 -DE/DX = 0.0 ! ! A10 A(4,6,7) 120.7102 -DE/DX = 0.0 ! ! A11 A(4,6,10) 118.3443 -DE/DX = 0.0 ! ! A12 A(7,6,10) 120.1382 -DE/DX = 0.0 ! ! A13 A(6,7,8) 120.9621 -DE/DX = 0.0 ! ! A14 A(6,7,9) 121.7617 -DE/DX = 0.0 ! ! A15 A(6,7,11) 99.9186 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.3661 -DE/DX = 0.0 ! ! A17 A(8,7,11) 102.0513 -DE/DX = 0.0 ! ! A18 A(9,7,11) 87.4171 -DE/DX = 0.0 ! ! A19 A(7,11,12) 89.605 -DE/DX = 0.0 ! ! A20 A(7,11,13) 90.0862 -DE/DX = 0.0 ! ! A21 A(7,11,14) 109.8825 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2034 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9045 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6477 -DE/DX = 0.0 ! ! A25 A(1,14,11) 109.8877 -DE/DX = 0.0 ! ! A26 A(1,14,15) 90.0796 -DE/DX = 0.0 ! ! A27 A(1,14,16) 89.6032 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6489 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9039 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.204 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.7094 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 170.2544 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 156.9722 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -33.4827 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -109.916 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 59.6291 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) -176.9086 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -54.0472 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 60.1569 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) 69.7461 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -167.3925 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -53.1884 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) -52.0581 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 70.8033 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -174.9927 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -0.0004 -DE/DX = 0.0 ! ! D17 D(1,4,6,10) -169.7257 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 169.7284 -DE/DX = 0.0 ! ! D19 D(5,4,6,10) 0.0031 -DE/DX = 0.0 ! ! D20 D(4,6,7,8) -170.2551 -DE/DX = 0.0 ! ! D21 D(4,6,7,9) 33.4812 -DE/DX = 0.0 ! ! D22 D(4,6,7,11) -59.6401 -DE/DX = 0.0 ! ! D23 D(10,6,7,8) -0.7136 -DE/DX = 0.0 ! ! D24 D(10,6,7,9) -156.9772 -DE/DX = 0.0 ! ! D25 D(10,6,7,11) 109.9014 -DE/DX = 0.0 ! ! D26 D(6,7,11,12) 175.0335 -DE/DX = 0.0 ! ! D27 D(6,7,11,13) -70.7632 -DE/DX = 0.0 ! ! D28 D(6,7,11,14) 52.0986 -DE/DX = 0.0 ! ! D29 D(8,7,11,12) -60.1201 -DE/DX = 0.0 ! ! D30 D(8,7,11,13) 54.0833 -DE/DX = 0.0 ! ! D31 D(8,7,11,14) 176.9451 -DE/DX = 0.0 ! ! D32 D(9,7,11,12) 53.2285 -DE/DX = 0.0 ! ! D33 D(9,7,11,13) 167.4319 -DE/DX = 0.0 ! ! D34 D(9,7,11,14) -69.7063 -DE/DX = 0.0 ! ! D35 D(7,11,14,1) -0.0232 -DE/DX = 0.0 ! ! D36 D(7,11,14,15) -102.5017 -DE/DX = 0.0 ! ! D37 D(7,11,14,16) 101.9792 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) -102.0248 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 155.4967 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0223 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) 102.4595 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.019 -DE/DX = 0.0 ! ! 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VON LEIBNIZ Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 20:52:55 2017.