Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3348. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Jan-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\nu414\Desktop\TranStates Lab\task 1\TScyclojmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=ult rafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 0.13595 1.41095 -0.5206 C 1.60001 0.20973 0.24677 C 1.17931 -1.10444 0.26151 C -0.88157 -1.22369 -0.49913 C -1.43808 -0.24898 0.29389 C -0.94155 1.07423 0.27652 H 1.46908 -1.7991 -0.51391 H 2.29798 0.55423 -0.50979 H 1.63549 0.78178 1.16877 H 0.5946 2.38979 -0.43965 H 0.2832 0.94953 -1.49432 H -0.42931 -1.00377 -1.45883 H -1.13051 -2.26704 -0.36823 H -2.16212 -0.51565 1.06425 H -1.30646 1.77322 1.02772 H 0.82361 -1.56987 1.17028 Add virtual bond connecting atoms C2 and C1 Dist= 3.86D+00. Add virtual bond connecting atoms C3 and C4 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0433 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.382 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.084 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0875 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3799 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0855 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0856 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0806 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.0812 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3743 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0835 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0806 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4134 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.0903 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.0891 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 101.4664 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 101.5153 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 89.4155 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 120.4536 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 121.2409 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 113.1233 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.2074 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 90.7103 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 91.8679 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 120.3797 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 120.1791 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 113.8093 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.4824 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 121.5183 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 121.2803 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 88.1811 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 87.6554 calculate D2E/DX2 analytically ! ! A18 A(7,3,16) 114.4946 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 98.1281 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 84.504 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 103.077 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 122.425 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 121.4409 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 113.5426 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 120.9736 calculate D2E/DX2 analytically ! ! A26 A(4,5,14) 120.2083 calculate D2E/DX2 analytically ! ! A27 A(6,5,14) 118.0952 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 120.6038 calculate D2E/DX2 analytically ! ! A29 A(1,6,15) 120.1811 calculate D2E/DX2 analytically ! ! A30 A(5,6,15) 118.3388 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 53.6932 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 176.6156 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -69.5344 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 178.3814 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -58.6962 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) 55.1538 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -68.1204 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) 54.802 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 168.652 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -61.3477 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,15) 107.7592 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,5) -172.1752 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,15) -3.0683 calculate D2E/DX2 analytically ! ! D14 D(11,1,6,5) 35.0176 calculate D2E/DX2 analytically ! ! D15 D(11,1,6,15) -155.8755 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -1.5962 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) 98.6253 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,16) -101.0445 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -104.9572 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,7) -4.7357 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,16) 155.5945 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,4) 103.1314 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,7) -156.6471 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,16) 3.6831 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -50.552 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,12) 71.4802 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) -175.5897 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,5) -173.4787 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,12) -51.4466 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,13) 61.4836 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,5) 71.9097 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,12) -166.0581 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,13) -53.128 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 58.1152 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,14) -111.9584 calculate D2E/DX2 analytically ! ! D36 D(12,4,5,6) -30.5157 calculate D2E/DX2 analytically ! ! D37 D(12,4,5,14) 159.4107 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 168.9213 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,14) -1.1523 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) -1.3532 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,15) -170.6569 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,1) 168.9245 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,15) -0.3792 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 0.135948 1.410954 -0.520604 2 6 0 1.600011 0.209734 0.246767 3 6 0 1.179308 -1.104437 0.261505 4 6 0 -0.881569 -1.223686 -0.499128 5 6 0 -1.438077 -0.248980 0.293888 6 6 0 -0.941549 1.074232 0.276523 7 1 0 1.469080 -1.799103 -0.513908 8 1 0 2.297983 0.554232 -0.509790 9 1 0 1.635490 0.781780 1.168767 10 1 0 0.594600 2.389785 -0.439645 11 1 0 0.283203 0.949525 -1.494316 12 1 0 -0.429308 -1.003771 -1.458830 13 1 0 -1.130511 -2.267044 -0.368232 14 1 0 -2.162122 -0.515654 1.064247 15 1 0 -1.306457 1.773216 1.027722 16 1 0 0.823608 -1.569869 1.170284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.043347 0.000000 3 C 2.833282 1.379947 0.000000 4 C 2.824381 2.961299 2.199999 0.000000 5 C 2.428237 3.072884 2.753826 1.374273 0.000000 6 C 1.381953 2.684729 3.040536 2.426038 1.413411 7 H 3.475881 2.152021 1.080645 2.420098 3.392194 8 H 2.325615 1.085459 2.144181 3.642891 3.905021 9 H 2.344880 1.085624 2.142205 3.624825 3.357781 10 H 1.083986 2.496925 3.611521 3.903817 3.410708 11 H 1.087527 2.304917 2.846870 2.658936 2.756246 12 H 2.651543 2.915440 2.357399 1.083481 2.158552 13 H 3.892917 3.737433 2.661482 1.080603 2.146062 14 H 3.391857 3.917666 3.486576 2.141324 1.090325 15 H 2.146877 3.391448 3.879047 3.390166 2.155252 16 H 3.495323 2.150040 1.081216 2.411308 2.761890 6 7 8 9 10 6 C 0.000000 7 H 3.833010 0.000000 8 H 3.373908 2.495052 0.000000 9 H 2.742765 3.085457 1.818854 0.000000 10 H 2.145537 4.279838 2.505132 2.501224 0.000000 11 H 2.156720 3.149994 2.277035 2.991459 1.812084 12 H 2.755347 2.264797 3.281184 3.788911 3.688272 13 H 3.408158 2.645385 4.442320 4.394139 4.966605 14 H 2.153612 4.162144 4.849205 4.014488 4.278175 15 H 1.089053 4.779298 4.103883 3.107715 2.479383 16 H 3.302402 1.818154 3.083543 2.487852 4.280558 11 12 13 14 15 11 H 0.000000 12 H 2.079494 0.000000 13 H 3.689576 1.810234 0.000000 14 H 3.830484 3.099487 2.486681 0.000000 15 H 3.092921 3.829359 4.278241 2.443854 0.000000 16 H 3.706680 2.966902 2.582957 3.168154 3.966575 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 -0.135947 1.410954 0.520604 2 6 0 -1.600011 0.209735 -0.246767 3 6 0 -1.179309 -1.104436 -0.261505 4 6 0 0.881568 -1.223686 0.499128 5 6 0 1.438077 -0.248981 -0.293888 6 6 0 0.941550 1.074231 -0.276523 7 1 0 -1.469081 -1.799102 0.513908 8 1 0 -2.297983 0.554233 0.509790 9 1 0 -1.635490 0.781781 -1.168767 10 1 0 -0.594599 2.389785 0.439645 11 1 0 -0.283203 0.949525 1.494316 12 1 0 0.429307 -1.003771 1.458830 13 1 0 1.130510 -2.267045 0.368232 14 1 0 2.162122 -0.515655 -1.064247 15 1 0 1.306458 1.773215 -1.027722 16 1 0 -0.823609 -1.569869 -1.170284 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4242043 3.8348343 2.4506351 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.256903078613 2.666316830924 0.983799189090 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.023582460005 0.396341553596 -0.466321843229 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 C3 Shell 3 SP 6 bf 9 - 12 -2.228570396251 -2.087082173012 -0.494172626975 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 C4 Shell 4 SP 6 bf 13 - 16 1.665922601224 -2.312432303686 0.943215430660 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 C5 Shell 5 SP 6 bf 17 - 20 2.717571342582 -0.470505492025 -0.555367628336 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 C6 Shell 6 SP 6 bf 21 - 24 1.779270804362 2.030003328723 -0.522552534039 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.776160851730 -3.399810360450 0.971145582904 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 H8 Shell 8 S 6 bf 26 - 26 -4.342558024175 1.047349164918 0.963363690689 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 27 - 27 -3.090627448625 1.477351866522 -2.208649337749 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 28 - 28 -1.123628713953 4.516039836255 0.830808851098 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 H11 Shell 11 S 6 bf 29 - 29 -0.535175188200 1.794342546852 2.823848201394 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 H12 Shell 12 S 6 bf 30 - 30 0.811273403165 -1.896852702977 2.756789379843 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 31 - 31 2.136353701010 -4.284093445458 0.695857838770 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 H14 Shell 14 S 6 bf 32 - 32 4.085817818501 -0.974447084350 -2.011135162340 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.468847727126 3.350891274158 -1.942112915336 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 -1.556395302905 -2.966621562589 -2.211516052293 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 144.0213971169 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) = 0.113185480214 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -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 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=1.70D-02 Max=1.08D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.83D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.21D-04 Max=7.04D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.35D-04 Max=1.22D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.01D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.03D-06 Max=1.93D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.06D-07 Max=7.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.76D-07 Max=1.74D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.76D-08 Max=2.02D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.13D-09 Max=2.18D-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 -- -1.05802 -0.95401 -0.92603 -0.80599 -0.75197 Alpha occ. eigenvalues -- -0.65686 -0.61920 -0.58838 -0.53082 -0.51368 Alpha occ. eigenvalues -- -0.50105 -0.46309 -0.45999 -0.44026 -0.42918 Alpha occ. eigenvalues -- -0.33608 -0.31752 Alpha virt. eigenvalues -- 0.01337 0.03432 0.09856 0.18439 0.19386 Alpha virt. eigenvalues -- 0.20972 0.20984 0.21624 0.21836 0.22468 Alpha virt. eigenvalues -- 0.22889 0.23481 0.23808 0.23988 0.24427 Alpha virt. eigenvalues -- 0.24480 0.24942 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05802 -0.95401 -0.92603 -0.80599 -0.75197 1 1 C 1S 0.36257 -0.00774 0.47347 0.35785 -0.05961 2 1PX 0.06997 -0.12245 0.06770 -0.08939 -0.16815 3 1PY -0.07685 -0.00220 0.03625 0.05727 -0.03228 4 1PZ -0.05968 0.02361 -0.05929 0.12604 0.03592 5 2 C 1S 0.28719 0.51703 0.02305 -0.10310 0.40906 6 1PX 0.06431 0.00066 0.00941 0.02453 -0.12937 7 1PY -0.04058 -0.13346 0.12291 0.11199 0.24778 8 1PZ 0.01331 -0.00442 0.01610 0.06608 -0.00590 9 3 C 1S 0.27103 0.47622 -0.21047 -0.15145 -0.40728 10 1PX 0.02019 -0.09042 -0.03438 0.07225 -0.06264 11 1PY 0.07865 0.13399 0.04460 -0.04643 0.27572 12 1PZ 0.01235 -0.00380 -0.00634 0.05820 0.00023 13 4 C 1S 0.33624 -0.17552 -0.45212 0.37682 0.02155 14 1PX 0.00486 -0.09501 -0.03937 -0.02231 0.14245 15 1PY 0.10844 -0.07973 -0.00304 -0.09963 0.07362 16 1PZ -0.05621 0.04824 0.05428 0.11523 -0.06563 17 5 C 1S 0.41498 -0.35018 -0.24623 -0.25875 0.19397 18 1PX -0.10491 0.01278 0.00528 -0.06527 0.06578 19 1PY 0.03480 -0.03214 0.22789 -0.25329 -0.09598 20 1PZ 0.05936 -0.02390 -0.06187 0.17679 -0.00986 21 6 C 1S 0.42258 -0.25600 0.32324 -0.28192 -0.17023 22 1PX -0.06379 -0.06382 -0.14097 -0.20714 0.04041 23 1PY -0.09327 0.08477 0.15271 0.12904 -0.12009 24 1PZ 0.05897 -0.00044 0.06612 0.17725 -0.02741 25 7 H 1S 0.11018 0.19174 -0.11668 -0.03382 -0.29092 26 8 H 1S 0.11783 0.22069 0.03821 -0.00317 0.28780 27 9 H 1S 0.12350 0.20654 0.04294 -0.04599 0.27161 28 10 H 1S 0.12798 0.02220 0.22607 0.21245 0.00177 29 11 H 1S 0.16684 0.02149 0.17103 0.23348 0.01363 30 12 H 1S 0.15657 -0.03966 -0.17328 0.23717 -0.05561 31 13 H 1S 0.11497 -0.05677 -0.21941 0.21981 -0.01332 32 14 H 1S 0.13650 -0.14423 -0.11651 -0.17745 0.13208 33 15 H 1S 0.13968 -0.10147 0.15048 -0.18971 -0.10429 34 16 H 1S 0.11581 0.17782 -0.11779 -0.07215 -0.27198 6 7 8 9 10 O O O O O Eigenvalues -- -0.65686 -0.61920 -0.58838 -0.53082 -0.51368 1 1 C 1S -0.23713 0.06775 -0.01794 -0.00386 0.04361 2 1PX 0.17356 -0.10727 -0.10812 -0.24738 0.03901 3 1PY -0.04739 0.33876 0.05963 -0.02993 -0.08523 4 1PZ -0.26389 -0.14215 0.15734 0.29849 0.18232 5 2 C 1S 0.14576 -0.00550 -0.00157 -0.02106 0.02528 6 1PX -0.05978 -0.02880 -0.20703 0.04031 0.27590 7 1PY 0.07357 0.08261 -0.02361 0.22223 -0.47142 8 1PZ -0.07370 -0.13347 0.42649 -0.21089 -0.01804 9 3 C 1S -0.13964 0.02715 -0.00451 -0.02117 0.01440 10 1PX -0.00397 0.02422 -0.17260 0.16867 -0.06145 11 1PY 0.10244 -0.10121 -0.10515 -0.15012 0.54338 12 1PZ 0.02528 -0.13744 0.42558 -0.22969 -0.04472 13 4 C 1S 0.24200 0.05257 -0.00032 -0.00496 0.01245 14 1PX -0.09958 0.13464 -0.04385 -0.21412 0.02845 15 1PY -0.17826 -0.31001 -0.12831 -0.11977 -0.19412 16 1PZ 0.24188 -0.16703 0.15862 0.30957 0.10121 17 5 C 1S -0.27892 0.00835 0.01473 -0.01322 -0.03607 18 1PX -0.12093 0.22790 0.17054 0.07024 0.17733 19 1PY 0.12289 -0.23380 0.11320 0.33152 0.01855 20 1PZ 0.11173 -0.23932 -0.12718 -0.15911 -0.13191 21 6 C 1S 0.28168 -0.00690 0.03571 -0.02599 -0.00217 22 1PX 0.00492 0.01621 0.21134 0.27331 0.07318 23 1PY 0.18809 0.32318 0.04677 -0.20344 0.07268 24 1PZ -0.12291 -0.22190 -0.13848 -0.16402 -0.01580 25 7 H 1S -0.08714 -0.01091 0.27939 -0.07516 -0.25739 26 8 H 1S 0.06694 -0.03074 0.28418 -0.06770 -0.23493 27 9 H 1S 0.13728 0.10813 -0.24128 0.19415 -0.16978 28 10 H 1S -0.17817 0.27097 0.05184 0.04535 -0.06350 29 11 H 1S -0.25024 -0.14224 0.09910 0.22786 0.16218 30 12 H 1S 0.23760 -0.15418 0.10916 0.24311 0.04384 31 13 H 1S 0.19629 0.25472 0.06480 0.02515 0.13464 32 14 H 1S -0.25256 0.25102 0.12639 0.05252 0.13370 33 15 H 1S 0.26545 0.23522 0.15056 0.04247 0.06118 34 16 H 1S -0.11096 0.12935 -0.24277 0.20597 -0.15151 11 12 13 14 15 O O O O O Eigenvalues -- -0.50105 -0.46309 -0.45999 -0.44026 -0.42918 1 1 C 1S -0.04090 -0.03645 0.03822 0.00693 0.01003 2 1PX -0.22668 0.21430 0.27382 -0.03520 0.08817 3 1PY 0.42204 0.02054 0.07626 0.34846 0.08607 4 1PZ -0.05032 0.36696 -0.09776 -0.04439 -0.23568 5 2 C 1S -0.01393 0.00761 0.00704 -0.00212 0.00052 6 1PX 0.07161 -0.33022 -0.08389 -0.12528 -0.15639 7 1PY -0.15356 -0.07615 -0.00410 -0.15371 -0.05650 8 1PZ -0.05383 -0.01685 -0.32885 -0.04739 0.37913 9 3 C 1S 0.02847 0.00953 0.00514 0.00948 -0.00080 10 1PX -0.03010 -0.15971 -0.24023 -0.18095 0.14333 11 1PY 0.16061 -0.08068 -0.09441 0.05266 0.05459 12 1PZ 0.02946 -0.30820 0.12511 -0.04248 -0.37222 13 4 C 1S 0.05648 0.02487 -0.04477 0.00494 -0.00980 14 1PX -0.06515 0.28389 0.05815 0.15440 -0.11934 15 1PY 0.45797 0.10988 0.05300 -0.28503 0.02653 16 1PZ 0.15998 -0.00090 0.36599 -0.03997 0.23358 17 5 C 1S 0.05555 -0.02139 0.06310 0.04895 0.02098 18 1PX -0.07266 0.13080 0.39434 -0.09820 0.13663 19 1PY -0.05583 -0.08127 0.01185 0.37994 0.03945 20 1PZ 0.19293 0.33388 -0.02702 0.17694 -0.13903 21 6 C 1S -0.06517 0.06341 -0.04020 0.04438 -0.01979 22 1PX 0.16749 0.29478 -0.06904 0.16147 -0.14761 23 1PY 0.10081 0.26930 0.06510 -0.36150 -0.03121 24 1PZ -0.19591 0.13172 0.33293 0.20260 0.13681 25 7 H 1S -0.04096 -0.10381 0.17889 -0.01158 -0.28050 26 8 H 1S -0.10276 0.14422 -0.14787 -0.00561 0.28577 27 9 H 1S -0.02806 -0.02480 0.21816 -0.03246 -0.28416 28 10 H 1S 0.33680 -0.10047 -0.01000 0.27952 0.05329 29 11 H 1S -0.14380 0.19741 -0.09953 -0.16963 -0.18395 30 12 H 1S 0.20386 -0.06224 0.21354 -0.15165 0.18384 31 13 H 1S -0.32727 -0.01747 -0.09163 0.26340 -0.07228 32 14 H 1S -0.09521 -0.11483 0.26266 -0.20855 0.16856 33 15 H 1S 0.15419 0.18359 -0.19191 -0.23889 -0.15408 34 16 H 1S -0.07181 0.18257 -0.12404 -0.03312 0.27442 16 17 18 19 20 O O V V V Eigenvalues -- -0.33608 -0.31752 0.01337 0.03432 0.09856 1 1 C 1S 0.01416 -0.08029 -0.07297 -0.05190 -0.06210 2 1PX -0.26043 0.26076 0.36311 0.12865 0.32520 3 1PY -0.18445 0.22610 0.25731 0.10997 0.22717 4 1PZ -0.21902 0.13853 0.25741 0.09441 0.19869 5 2 C 1S 0.03527 0.08014 0.00905 0.09047 0.07114 6 1PX 0.41766 0.17590 -0.03241 0.45777 0.33585 7 1PY 0.19134 0.15008 -0.00313 0.23788 0.17617 8 1PZ 0.19986 0.07323 -0.00855 0.21126 0.16034 9 3 C 1S 0.06323 0.03068 0.06087 -0.03490 -0.04482 10 1PX 0.17816 0.50965 0.41854 -0.35179 -0.32506 11 1PY -0.03094 0.10996 0.07159 -0.07127 -0.05510 12 1PZ 0.03733 0.21513 0.17123 -0.14108 -0.13490 13 4 C 1S -0.06273 0.00240 -0.07122 -0.01292 0.03670 14 1PX 0.42530 -0.29964 0.45866 0.24805 -0.32258 15 1PY -0.01064 -0.02580 0.01971 0.02770 -0.02305 16 1PZ 0.18371 -0.21123 0.25751 0.15094 -0.16381 17 5 C 1S 0.00349 0.00282 -0.00073 -0.01750 0.05059 18 1PX 0.37982 0.08685 -0.10419 -0.40000 0.28041 19 1PY 0.10094 0.03730 0.00403 -0.11812 0.10200 20 1PZ 0.39069 0.03414 -0.09430 -0.35616 0.28349 21 6 C 1S 0.00694 0.00564 -0.00849 0.01655 -0.05540 22 1PX 0.08792 0.35196 -0.29619 0.22039 -0.28370 23 1PY 0.01524 0.17373 -0.15828 0.06935 -0.10939 24 1PZ 0.02208 0.38891 -0.29641 0.19222 -0.30662 25 7 H 1S 0.03994 -0.02223 0.02362 0.05010 0.00336 26 8 H 1S -0.03382 0.04560 0.06923 -0.02290 0.00601 27 9 H 1S -0.04508 0.06632 0.05572 -0.01268 0.00274 28 10 H 1S -0.02798 0.02780 0.01359 -0.00412 -0.02142 29 11 H 1S -0.06719 -0.07697 0.04354 -0.06503 0.01606 30 12 H 1S -0.07026 -0.05886 -0.01712 0.06498 -0.01631 31 13 H 1S 0.04202 -0.01546 0.00554 -0.00296 0.02017 32 14 H 1S -0.04792 0.03143 -0.03386 -0.00392 -0.00575 33 15 H 1S 0.03144 -0.03701 -0.02496 -0.02347 -0.00331 34 16 H 1S 0.07298 -0.02627 0.02388 0.04058 0.00568 21 22 23 24 25 V V V V V Eigenvalues -- 0.18439 0.19386 0.20972 0.20984 0.21624 1 1 C 1S -0.04471 -0.14629 -0.03043 0.01672 0.15806 2 1PX -0.21539 -0.23020 -0.01422 -0.02278 0.26307 3 1PY 0.17590 -0.01400 0.02001 0.03816 -0.35484 4 1PZ 0.04795 0.32811 -0.01986 -0.00380 0.05730 5 2 C 1S -0.00811 0.00380 0.06419 -0.17524 0.00561 6 1PX -0.00817 0.01349 0.29028 -0.14464 -0.01957 7 1PY 0.02226 0.00376 -0.24630 0.52769 0.04441 8 1PZ 0.00180 -0.00266 -0.35649 -0.22312 -0.05187 9 3 C 1S 0.01270 0.00296 -0.12226 0.17587 0.02769 10 1PX -0.00688 0.00866 0.18754 -0.04498 -0.00040 11 1PY 0.02056 -0.00232 -0.23059 0.56382 0.01558 12 1PZ 0.00242 -0.00497 -0.34321 -0.15827 -0.03957 13 4 C 1S 0.02927 -0.13416 -0.00295 -0.03602 0.12658 14 1PX 0.03115 -0.16820 0.00280 0.00341 -0.04682 15 1PY 0.23309 -0.16963 -0.02257 -0.03623 0.39451 16 1PZ -0.00243 0.29401 -0.00939 -0.01367 0.09155 17 5 C 1S 0.15776 0.04415 0.01956 0.01504 -0.20243 18 1PX -0.16626 -0.22995 -0.00765 0.01642 -0.01084 19 1PY 0.53860 -0.18932 0.00478 -0.04345 0.18164 20 1PZ -0.02047 0.29449 0.00095 0.01028 -0.05510 21 6 C 1S -0.13837 0.09236 0.01090 0.02660 -0.27912 22 1PX -0.27282 -0.29487 -0.00501 -0.00316 0.13241 23 1PY 0.51100 -0.08553 0.03104 -0.02231 -0.08306 24 1PZ 0.06957 0.29283 0.00645 0.00007 -0.08680 25 7 H 1S 0.00469 0.00438 0.26600 0.32608 0.03109 26 8 H 1S -0.01372 0.00448 0.46912 0.04916 0.02088 27 9 H 1S -0.00309 -0.00408 -0.24357 -0.34544 -0.07325 28 10 H 1S -0.25440 0.06925 -0.00178 -0.06009 0.30094 29 11 H 1S 0.06654 -0.22497 0.04178 0.01083 -0.28155 30 12 H 1S -0.08541 -0.19498 0.01452 0.04230 -0.27929 31 13 H 1S 0.24031 0.02620 -0.02174 -0.00796 0.29997 32 14 H 1S 0.12266 0.31040 -0.00529 -0.02681 0.16121 33 15 H 1S -0.09435 0.31523 -0.02160 -0.00141 0.16289 34 16 H 1S 0.00297 -0.00995 -0.38152 -0.03286 -0.05122 26 27 28 29 30 V V V V V Eigenvalues -- 0.21836 0.22468 0.22889 0.23481 0.23808 1 1 C 1S 0.19868 -0.20496 -0.41152 -0.02702 0.16328 2 1PX 0.21051 -0.00938 0.09673 0.01908 -0.13209 3 1PY 0.07672 0.10224 -0.16122 0.01060 0.33305 4 1PZ -0.33905 -0.17472 -0.14010 0.00009 -0.05826 5 2 C 1S 0.00652 -0.09878 -0.11572 0.49907 0.01271 6 1PX -0.01718 0.03342 0.04319 -0.12713 0.02139 7 1PY -0.01483 0.03455 -0.03149 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0.00000 0.00000 0.84970 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86373 32 14 H 1S 0.00000 0.86356 33 15 H 1S 0.00000 0.00000 0.86161 34 16 H 1S 0.00000 0.00000 0.00000 0.85548 Gross orbital populations: 1 1 1 C 1S 1.12324 2 1PX 0.98777 3 1PY 1.07719 4 1PZ 1.06635 5 2 C 1S 1.11726 6 1PX 1.02663 7 1PY 1.01654 8 1PZ 1.11482 9 3 C 1S 1.12047 10 1PX 1.02085 11 1PY 1.02785 12 1PZ 1.11706 13 4 C 1S 1.12424 14 1PX 1.00996 15 1PY 1.07438 16 1PZ 1.07546 17 5 C 1S 1.09995 18 1PX 1.01964 19 1PY 0.97545 20 1PZ 1.04358 21 6 C 1S 1.10144 22 1PX 0.99348 23 1PY 1.01590 24 1PZ 1.05755 25 7 H 1S 0.86266 26 8 H 1S 0.86197 27 9 H 1S 0.85629 28 10 H 1S 0.86643 29 11 H 1S 0.85151 30 12 H 1S 0.84970 31 13 H 1S 0.86373 32 14 H 1S 0.86356 33 15 H 1S 0.86161 34 16 H 1S 0.85548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254556 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.275257 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.286227 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.284037 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138627 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.168371 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862657 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861972 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856286 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866430 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851508 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849698 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.863727 0.000000 0.000000 0.000000 14 H 0.000000 0.863561 0.000000 0.000000 15 H 0.000000 0.000000 0.861611 0.000000 16 H 0.000000 0.000000 0.000000 0.855476 Mulliken charges: 1 1 C -0.254556 2 C -0.275257 3 C -0.286227 4 C -0.284037 5 C -0.138627 6 C -0.168371 7 H 0.137343 8 H 0.138028 9 H 0.143714 10 H 0.133570 11 H 0.148492 12 H 0.150302 13 H 0.136273 14 H 0.136439 15 H 0.138389 16 H 0.144524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027506 2 C 0.006485 3 C -0.004360 4 C 0.002538 5 C -0.002188 6 C -0.029981 APT charges: 1 1 C -0.254556 2 C -0.275257 3 C -0.286227 4 C -0.284037 5 C -0.138627 6 C -0.168371 7 H 0.137343 8 H 0.138028 9 H 0.143714 10 H 0.133570 11 H 0.148492 12 H 0.150302 13 H 0.136273 14 H 0.136439 15 H 0.138389 16 H 0.144524 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027506 2 C 0.006485 3 C -0.004360 4 C 0.002538 5 C -0.002188 6 C -0.029981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5336 Y= -0.0784 Z= 0.1466 Tot= 0.5589 N-N= 1.440213971169D+02 E-N=-2.460848895951D+02 KE=-2.102726445453D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058024 -1.075487 2 O -0.954012 -0.972256 3 O -0.926031 -0.940906 4 O -0.805993 -0.818375 5 O -0.751966 -0.777494 6 O -0.656859 -0.680276 7 O -0.619201 -0.612945 8 O -0.588378 -0.586466 9 O -0.530819 -0.499621 10 O -0.513680 -0.493154 11 O -0.501052 -0.501668 12 O -0.463090 -0.464307 13 O -0.459989 -0.469992 14 O -0.440264 -0.447863 15 O -0.429177 -0.457567 16 O -0.336078 -0.363673 17 O -0.317521 -0.351582 18 V 0.013371 -0.262898 19 V 0.034317 -0.251956 20 V 0.098559 -0.217779 21 V 0.184393 -0.168821 22 V 0.193859 -0.189146 23 V 0.209722 -0.217239 24 V 0.209844 -0.172224 25 V 0.216236 -0.210392 26 V 0.218362 -0.177452 27 V 0.224678 -0.244123 28 V 0.228888 -0.243628 29 V 0.234812 -0.245398 30 V 0.238077 -0.190889 31 V 0.239880 -0.206038 32 V 0.244272 -0.208168 33 V 0.244796 -0.221919 34 V 0.249420 -0.209854 Total kinetic energy from orbitals=-2.102726445453D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.836 -1.659 59.665 -7.333 -3.115 25.019 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 -0.003140610 0.002722559 -0.001592625 2 6 0.003203018 -0.002450797 0.001587387 3 6 -0.000414887 -0.000290573 -0.000157337 4 6 0.000225311 0.000068865 0.000407783 5 6 0.000056191 -0.000106222 -0.000165027 6 6 0.000015986 -0.000028249 0.000049755 7 1 -0.000006036 0.000026787 0.000014241 8 1 -0.000011536 0.000006981 0.000016012 9 1 0.000000189 0.000005366 0.000037512 10 1 -0.000008359 -0.000022998 -0.000048703 11 1 0.000014868 -0.000009318 -0.000055776 12 1 0.000001444 0.000026870 -0.000104090 13 1 0.000074026 0.000084221 -0.000021357 14 1 -0.000025093 -0.000024031 0.000000421 15 1 -0.000004779 -0.000008584 -0.000019530 16 1 0.000020266 -0.000000877 0.000051335 ------------------------------------------------------------------- Cartesian Forces: Max 0.003203018 RMS 0.000903519 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004061267 RMS 0.000452140 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 --- -0.09435 0.00173 0.00776 0.00998 0.01015 Eigenvalues --- 0.01715 0.01880 0.02307 0.02552 0.02767 Eigenvalues --- 0.02990 0.03145 0.03268 0.04080 0.04212 Eigenvalues --- 0.04352 0.04615 0.04884 0.05097 0.05862 Eigenvalues --- 0.05934 0.06305 0.07344 0.09031 0.10733 Eigenvalues --- 0.11027 0.12486 0.13258 0.25765 0.25893 Eigenvalues --- 0.25932 0.26094 0.26612 0.27247 0.27347 Eigenvalues --- 0.27576 0.27907 0.28116 0.40563 0.56323 Eigenvalues --- 0.57317 0.64636 Eigenvectors required to have negative eigenvalues: R1 R8 D21 D23 R5 1 0.61190 0.56870 0.16118 -0.15647 -0.15499 R14 D14 R2 D15 D36 1 0.15367 -0.14928 -0.13929 -0.13724 0.13602 RFO step: Lambda0=6.469117887D-05 Lambda=-6.27454663D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02662214 RMS(Int)= 0.00046432 Iteration 2 RMS(Cart)= 0.00037462 RMS(Int)= 0.00032153 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00032153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86137 0.00406 0.00000 0.11180 0.11170 3.97306 R2 2.61151 -0.00003 0.00000 -0.00318 -0.00298 2.60853 R3 2.04844 -0.00003 0.00000 -0.00368 -0.00368 2.04476 R4 2.05513 0.00006 0.00000 -0.00332 -0.00332 2.05181 R5 2.60772 0.00011 0.00000 0.00294 0.00265 2.61037 R6 2.05122 -0.00002 0.00000 -0.00458 -0.00458 2.04665 R7 2.05153 0.00003 0.00000 -0.00388 -0.00388 2.04765 R8 4.15740 -0.00007 0.00000 -0.14785 -0.14794 4.00945 R9 2.04212 -0.00003 0.00000 0.00317 0.00317 2.04529 R10 2.04320 0.00004 0.00000 0.00314 0.00314 2.04635 R11 2.59700 -0.00006 0.00000 0.00912 0.00923 2.60623 R12 2.04748 0.00010 0.00000 0.00321 0.00321 2.05069 R13 2.04204 -0.00010 0.00000 0.00177 0.00177 2.04381 R14 2.67096 0.00010 0.00000 -0.00462 -0.00433 2.66663 R15 2.06042 0.00002 0.00000 -0.00104 -0.00104 2.05937 R16 2.05801 -0.00002 0.00000 0.00093 0.00093 2.05894 A1 1.77092 -0.00033 0.00000 -0.02363 -0.02342 1.74750 A2 1.77178 0.00028 0.00000 0.00715 0.00712 1.77889 A3 1.56059 -0.00002 0.00000 -0.02840 -0.02831 1.53228 A4 2.10231 0.00009 0.00000 0.00830 0.00812 2.11043 A5 2.11605 -0.00001 0.00000 0.00801 0.00718 2.12323 A6 1.97437 -0.00004 0.00000 0.00394 0.00375 1.97812 A7 1.92348 -0.00041 0.00000 -0.00419 -0.00461 1.91887 A8 1.58319 0.00016 0.00000 -0.01743 -0.01712 1.56608 A9 1.60340 0.00018 0.00000 -0.02448 -0.02426 1.57914 A10 2.10102 0.00006 0.00000 0.00830 0.00808 2.10910 A11 2.09752 0.00001 0.00000 0.00688 0.00653 2.10405 A12 1.98635 -0.00002 0.00000 0.00604 0.00548 1.99182 A13 1.91083 0.00016 0.00000 0.00704 0.00668 1.91751 A14 2.12090 0.00002 0.00000 -0.00894 -0.00938 2.11152 A15 2.11674 -0.00006 0.00000 -0.00876 -0.00955 2.10719 A16 1.53905 -0.00008 0.00000 0.02141 0.02170 1.56075 A17 1.52988 -0.00004 0.00000 0.03582 0.03616 1.56604 A18 1.99831 0.00001 0.00000 -0.00300 -0.00407 1.99424 A19 1.71266 0.00044 0.00000 0.02911 0.02937 1.74203 A20 1.47487 0.00008 0.00000 0.04531 0.04555 1.52042 A21 1.79903 -0.00043 0.00000 -0.02031 -0.02035 1.77868 A22 2.13672 -0.00004 0.00000 -0.00918 -0.01079 2.12593 A23 2.11954 0.00000 0.00000 -0.00668 -0.00679 2.11275 A24 1.98169 -0.00001 0.00000 -0.00169 -0.00177 1.97992 A25 2.11139 0.00017 0.00000 -0.00460 -0.00434 2.10705 A26 2.09803 -0.00015 0.00000 -0.00103 -0.00118 2.09685 A27 2.06115 -0.00001 0.00000 0.00422 0.00409 2.06524 A28 2.10493 -0.00003 0.00000 0.00053 0.00089 2.10583 A29 2.09756 0.00007 0.00000 -0.00040 -0.00058 2.09697 A30 2.06540 -0.00003 0.00000 0.00070 0.00052 2.06593 D1 0.93712 -0.00007 0.00000 -0.01990 -0.01976 0.91737 D2 3.08252 -0.00004 0.00000 -0.01966 -0.01954 3.06298 D3 -1.21360 -0.00005 0.00000 -0.01501 -0.01480 -1.22840 D4 3.11334 0.00000 0.00000 -0.01725 -0.01726 3.09608 D5 -1.02444 0.00003 0.00000 -0.01700 -0.01705 -1.04149 D6 0.96262 0.00002 0.00000 -0.01236 -0.01230 0.95031 D7 -1.18893 -0.00002 0.00000 -0.01884 -0.01907 -1.20800 D8 0.95648 0.00001 0.00000 -0.01859 -0.01886 0.93761 D9 2.94353 0.00000 0.00000 -0.01395 -0.01412 2.92941 D10 -1.07072 0.00022 0.00000 0.02740 0.02727 -1.04345 D11 1.88075 0.00027 0.00000 0.03258 0.03255 1.91330 D12 -3.00502 0.00007 0.00000 0.03156 0.03152 -2.97350 D13 -0.05355 0.00012 0.00000 0.03673 0.03680 -0.01675 D14 0.61117 -0.00002 0.00000 -0.01948 -0.01965 0.59152 D15 -2.72054 0.00003 0.00000 -0.01431 -0.01438 -2.73492 D16 -0.02786 0.00000 0.00000 0.01806 0.01812 -0.00974 D17 1.72134 0.00003 0.00000 0.04575 0.04565 1.76699 D18 -1.76356 -0.00003 0.00000 -0.02769 -0.02745 -1.79101 D19 -1.83185 0.00005 0.00000 0.03878 0.03891 -1.79294 D20 -0.08265 0.00007 0.00000 0.06648 0.06643 -0.01622 D21 2.71564 0.00002 0.00000 -0.00697 -0.00667 2.70897 D22 1.79998 -0.00005 0.00000 -0.01238 -0.01250 1.78748 D23 -2.73401 -0.00002 0.00000 0.01531 0.01503 -2.71898 D24 0.06428 -0.00008 0.00000 -0.05813 -0.05807 0.00621 D25 -0.88230 0.00007 0.00000 -0.01738 -0.01775 -0.90005 D26 1.24756 0.00003 0.00000 -0.02246 -0.02194 1.22563 D27 -3.06462 0.00004 0.00000 -0.01448 -0.01451 -3.07913 D28 -3.02778 0.00004 0.00000 -0.01768 -0.01793 -3.04571 D29 -0.89791 0.00000 0.00000 -0.02276 -0.02212 -0.92004 D30 1.07309 0.00002 0.00000 -0.01478 -0.01469 1.05840 D31 1.25506 0.00002 0.00000 -0.01147 -0.01190 1.24316 D32 -2.89826 -0.00002 0.00000 -0.01655 -0.01609 -2.91435 D33 -0.92726 0.00000 0.00000 -0.00857 -0.00866 -0.93592 D34 1.01430 0.00039 0.00000 0.02197 0.02207 1.03637 D35 -1.95404 0.00035 0.00000 0.03113 0.03112 -1.92293 D36 -0.53260 0.00002 0.00000 -0.04925 -0.04896 -0.58156 D37 2.78224 -0.00002 0.00000 -0.04008 -0.03991 2.74233 D38 2.94823 0.00017 0.00000 0.01496 0.01502 2.96325 D39 -0.02011 0.00013 0.00000 0.02412 0.02407 0.00395 D40 -0.02362 0.00026 0.00000 0.01931 0.01934 -0.00428 D41 -2.97853 0.00020 0.00000 0.01434 0.01427 -2.96425 D42 2.94829 0.00028 0.00000 0.00985 0.00996 2.95825 D43 -0.00662 0.00022 0.00000 0.00488 0.00489 -0.00172 Item Value Threshold Converged? Maximum Force 0.004061 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.100636 0.001800 NO RMS Displacement 0.026561 0.001200 NO Predicted change in Energy=-3.038781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112159 1.444034 -0.530670 2 6 0 1.601207 0.178669 0.245156 3 6 0 1.149081 -1.126496 0.261032 4 6 0 -0.834290 -1.211593 -0.487740 5 6 0 -1.423256 -0.241731 0.296196 6 6 0 -0.951862 1.088130 0.273461 7 1 0 1.455357 -1.831514 -0.500916 8 1 0 2.284374 0.520337 -0.522645 9 1 0 1.633627 0.761514 1.158042 10 1 0 0.576352 2.417242 -0.440105 11 1 0 0.277508 0.976831 -1.496733 12 1 0 -0.417355 -0.983216 -1.463250 13 1 0 -1.077257 -2.257449 -0.357820 14 1 0 -2.143622 -0.521991 1.064396 15 1 0 -1.327457 1.783416 1.023539 16 1 0 0.815073 -1.585269 1.183308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.102455 0.000000 3 C 2.882642 1.381349 0.000000 4 C 2.819567 2.898553 2.121712 0.000000 5 C 2.425492 3.053967 2.720471 1.379155 0.000000 6 C 1.380376 2.710366 3.052653 2.425279 1.411120 7 H 3.540378 2.149123 1.082322 2.372121 3.383668 8 H 2.360465 1.083038 2.148278 3.567472 3.872695 9 H 2.373277 1.083569 2.145692 3.562634 3.330738 10 H 1.082040 2.555606 3.657553 3.893664 3.407449 11 H 1.085769 2.328823 2.876346 2.653933 2.755374 12 H 2.653607 2.888463 2.333967 1.085177 2.158075 13 H 3.891730 3.670479 2.572666 1.081540 2.147225 14 H 3.390876 3.896899 3.442777 2.144534 1.089772 15 H 2.145517 3.429019 3.896441 3.390761 2.153933 16 H 3.550843 2.147001 1.082879 2.377485 2.757205 6 7 8 9 10 6 C 0.000000 7 H 3.862472 0.000000 8 H 3.380739 2.493781 0.000000 9 H 2.752075 3.083459 1.818336 0.000000 10 H 2.147360 4.339156 2.553899 2.532457 0.000000 11 H 2.158084 3.204026 2.277004 2.988854 1.811230 12 H 2.755420 2.269966 3.231834 3.757896 3.687465 13 H 3.406926 2.572164 4.363923 4.331382 4.959227 14 H 2.153685 4.137354 4.817914 3.990459 4.277952 15 H 1.089546 4.809963 4.126909 3.135346 2.483642 16 H 3.331208 1.818574 3.082644 2.485571 4.325801 11 12 13 14 15 11 H 0.000000 12 H 2.079842 0.000000 13 H 3.686880 1.811386 0.000000 14 H 3.829846 3.095435 2.484280 0.000000 15 H 3.094877 3.829708 4.277774 2.445956 0.000000 16 H 3.746459 2.980875 2.531366 3.146200 3.995498 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 0.308534 1.420612 0.511666 2 6 0 -1.481570 0.628793 -0.255711 3 6 0 -1.425677 -0.751422 -0.252796 4 6 0 0.447649 -1.395518 0.507107 5 6 0 1.292617 -0.647799 -0.285997 6 6 0 1.225403 0.761715 -0.282465 7 1 0 -1.923480 -1.327545 0.516421 8 1 0 -2.037884 1.163580 0.504216 9 1 0 -1.343127 1.183727 -1.176038 10 1 0 0.145339 2.485088 0.406449 11 1 0 0.014089 1.034218 1.482694 12 1 0 0.113239 -1.043252 1.477514 13 1 0 0.378337 -2.468641 0.391647 14 1 0 1.902282 -1.134550 -1.046909 15 1 0 1.786744 1.308664 -1.039335 16 1 0 -1.237272 -1.299573 -1.167488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4025370 3.8710781 2.4580893 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 144.0842058820 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: "\\icnas1.cc.ic.ac.uk\nu414\Desktop\TranStates Lab\task 1\TScyclojmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989362 0.006595 0.001674 0.145318 Ang= 16.73 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) = 0.112867021003 A.U. after 15 cycles NFock= 14 Conv=0.35D-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 0.000389294 -0.000043339 -0.000109518 2 6 0.000292396 0.001000262 -0.000063591 3 6 -0.001106291 -0.000826687 -0.000268858 4 6 0.001009953 -0.000317790 0.000056892 5 6 -0.000199694 0.000781254 0.000385052 6 6 -0.000426010 -0.000495092 0.000278006 7 1 0.000257008 -0.000128942 -0.000000244 8 1 0.000114762 -0.000017950 -0.000057982 9 1 0.000068672 0.000032645 0.000100813 10 1 -0.000061931 0.000106771 -0.000017140 11 1 -0.000028211 0.000039879 -0.000113626 12 1 -0.000101374 -0.000014136 -0.000193535 13 1 -0.000249468 -0.000073725 -0.000118946 14 1 -0.000030600 0.000023083 -0.000027707 15 1 -0.000037152 0.000011379 -0.000030684 16 1 0.000108645 -0.000077612 0.000181067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001106291 RMS 0.000353348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001073419 RMS 0.000164843 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 --- -0.09501 0.00179 0.00766 0.00998 0.01014 Eigenvalues --- 0.01715 0.01880 0.02307 0.02553 0.02767 Eigenvalues --- 0.02989 0.03144 0.03265 0.04081 0.04210 Eigenvalues --- 0.04352 0.04613 0.04883 0.05097 0.05860 Eigenvalues --- 0.05933 0.06303 0.07333 0.09021 0.10731 Eigenvalues --- 0.11027 0.12471 0.13256 0.25765 0.25893 Eigenvalues --- 0.25932 0.26093 0.26611 0.27247 0.27346 Eigenvalues --- 0.27576 0.27907 0.28116 0.40537 0.56319 Eigenvalues --- 0.57310 0.64606 Eigenvectors required to have negative eigenvalues: R1 R8 D21 D23 R5 1 -0.60049 -0.58004 -0.16120 0.15752 0.15565 R14 D14 R2 D36 D15 1 -0.15408 0.14767 0.13970 -0.13876 0.13657 RFO step: Lambda0=5.051943031D-06 Lambda=-1.82162174D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00516815 RMS(Int)= 0.00001750 Iteration 2 RMS(Cart)= 0.00001764 RMS(Int)= 0.00000837 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97306 -0.00002 0.00000 0.02169 0.02169 3.99476 R2 2.60853 0.00045 0.00000 -0.00117 -0.00116 2.60737 R3 2.04476 0.00007 0.00000 -0.00027 -0.00027 2.04449 R4 2.05181 0.00008 0.00000 -0.00042 -0.00042 2.05139 R5 2.61037 0.00107 0.00000 0.00066 0.00066 2.61103 R6 2.04665 0.00011 0.00000 -0.00050 -0.00050 2.04615 R7 2.04765 0.00010 0.00000 -0.00047 -0.00047 2.04718 R8 4.00945 -0.00030 0.00000 -0.01229 -0.01229 3.99716 R9 2.04529 0.00016 0.00000 0.00087 0.00087 2.04616 R10 2.04635 0.00015 0.00000 0.00083 0.00083 2.04717 R11 2.60623 0.00067 0.00000 0.00112 0.00113 2.60735 R12 2.05069 0.00013 0.00000 0.00068 0.00068 2.05137 R13 2.04381 0.00011 0.00000 0.00071 0.00071 2.04452 R14 2.66663 -0.00037 0.00000 -0.00003 -0.00002 2.66661 R15 2.05937 -0.00001 0.00000 -0.00019 -0.00019 2.05918 R16 2.05894 0.00000 0.00000 0.00022 0.00022 2.05917 A1 1.74750 0.00001 0.00000 -0.00327 -0.00327 1.74424 A2 1.77889 0.00005 0.00000 0.00166 0.00167 1.78056 A3 1.53228 0.00005 0.00000 -0.00642 -0.00641 1.52587 A4 2.11043 -0.00003 0.00000 0.00080 0.00080 2.11122 A5 2.12323 -0.00001 0.00000 0.00186 0.00184 2.12507 A6 1.97812 -0.00001 0.00000 0.00056 0.00055 1.97867 A7 1.91887 -0.00009 0.00000 -0.00108 -0.00110 1.91777 A8 1.56608 0.00010 0.00000 -0.00218 -0.00217 1.56391 A9 1.57914 0.00005 0.00000 -0.00660 -0.00659 1.57255 A10 2.10910 0.00000 0.00000 0.00108 0.00107 2.11018 A11 2.10405 -0.00001 0.00000 0.00165 0.00163 2.10568 A12 1.99182 0.00000 0.00000 0.00137 0.00135 1.99317 A13 1.91751 -0.00006 0.00000 0.00064 0.00062 1.91812 A14 2.11152 -0.00002 0.00000 -0.00143 -0.00144 2.11008 A15 2.10719 -0.00005 0.00000 -0.00146 -0.00148 2.10571 A16 1.56075 0.00012 0.00000 0.00325 0.00326 1.56401 A17 1.56604 0.00011 0.00000 0.00582 0.00583 1.57187 A18 1.99424 0.00001 0.00000 -0.00090 -0.00092 1.99331 A19 1.74203 0.00003 0.00000 0.00178 0.00178 1.74381 A20 1.52042 0.00011 0.00000 0.00450 0.00450 1.52492 A21 1.77868 0.00011 0.00000 0.00336 0.00336 1.78205 A22 2.12593 -0.00002 0.00000 -0.00064 -0.00065 2.12527 A23 2.11275 -0.00005 0.00000 -0.00172 -0.00173 2.11102 A24 1.97992 -0.00002 0.00000 -0.00125 -0.00127 1.97864 A25 2.10705 0.00003 0.00000 -0.00014 -0.00013 2.10692 A26 2.09685 0.00000 0.00000 -0.00002 -0.00002 2.09683 A27 2.06524 -0.00002 0.00000 0.00019 0.00018 2.06542 A28 2.10583 0.00006 0.00000 0.00096 0.00096 2.10679 A29 2.09697 -0.00001 0.00000 -0.00010 -0.00010 2.09687 A30 2.06593 -0.00003 0.00000 -0.00045 -0.00045 2.06547 D1 0.91737 -0.00003 0.00000 -0.00796 -0.00795 0.90942 D2 3.06298 -0.00001 0.00000 -0.00796 -0.00796 3.05502 D3 -1.22840 -0.00001 0.00000 -0.00660 -0.00659 -1.23499 D4 3.09608 -0.00004 0.00000 -0.00773 -0.00772 3.08836 D5 -1.04149 -0.00002 0.00000 -0.00773 -0.00773 -1.04922 D6 0.95031 -0.00002 0.00000 -0.00637 -0.00637 0.94395 D7 -1.20800 -0.00003 0.00000 -0.00844 -0.00845 -1.21645 D8 0.93761 -0.00001 0.00000 -0.00845 -0.00846 0.92916 D9 2.92941 -0.00001 0.00000 -0.00708 -0.00709 2.92232 D10 -1.04345 -0.00004 0.00000 0.00232 0.00233 -1.04112 D11 1.91330 0.00002 0.00000 0.00490 0.00490 1.91820 D12 -2.97350 -0.00010 0.00000 0.00224 0.00225 -2.97126 D13 -0.01675 -0.00004 0.00000 0.00481 0.00481 -0.01194 D14 0.59152 0.00002 0.00000 -0.00699 -0.00700 0.58452 D15 -2.73492 0.00009 0.00000 -0.00442 -0.00443 -2.73934 D16 -0.00974 0.00003 0.00000 0.00910 0.00910 -0.00064 D17 1.76699 0.00013 0.00000 0.01295 0.01294 1.77993 D18 -1.79101 -0.00004 0.00000 0.00203 0.00203 -1.78898 D19 -1.79294 -0.00003 0.00000 0.01207 0.01207 -1.78087 D20 -0.01622 0.00008 0.00000 0.01592 0.01592 -0.00030 D21 2.70897 -0.00010 0.00000 0.00500 0.00501 2.71397 D22 1.78748 0.00002 0.00000 0.00082 0.00082 1.78830 D23 -2.71898 0.00012 0.00000 0.00467 0.00466 -2.71432 D24 0.00621 -0.00006 0.00000 -0.00625 -0.00625 -0.00004 D25 -0.90005 0.00002 0.00000 -0.00808 -0.00809 -0.90814 D26 1.22563 0.00002 0.00000 -0.00787 -0.00788 1.21775 D27 -3.07913 0.00003 0.00000 -0.00810 -0.00810 -3.08723 D28 -3.04571 0.00001 0.00000 -0.00805 -0.00805 -3.05376 D29 -0.92004 0.00001 0.00000 -0.00784 -0.00784 -0.92788 D30 1.05840 0.00001 0.00000 -0.00807 -0.00806 1.05033 D31 1.24316 0.00000 0.00000 -0.00705 -0.00705 1.23611 D32 -2.91435 0.00000 0.00000 -0.00684 -0.00684 -2.92119 D33 -0.93592 0.00000 0.00000 -0.00706 -0.00706 -0.94298 D34 1.03637 0.00007 0.00000 0.00374 0.00374 1.04011 D35 -1.92293 0.00001 0.00000 0.00355 0.00355 -1.91938 D36 -0.58156 -0.00007 0.00000 -0.00262 -0.00262 -0.58418 D37 2.74233 -0.00013 0.00000 -0.00281 -0.00281 2.73952 D38 2.96325 0.00021 0.00000 0.00845 0.00844 2.97169 D39 0.00395 0.00015 0.00000 0.00826 0.00825 0.01221 D40 -0.00428 0.00003 0.00000 0.00429 0.00428 0.00000 D41 -2.96425 -0.00004 0.00000 0.00173 0.00173 -2.96253 D42 2.95825 0.00009 0.00000 0.00445 0.00445 2.96270 D43 -0.00172 0.00002 0.00000 0.00189 0.00189 0.00017 Item Value Threshold Converged? Maximum Force 0.001073 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.015660 0.001800 NO RMS Displacement 0.005170 0.001200 NO Predicted change in Energy=-6.609346D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107477 1.449892 -0.531078 2 6 0 1.604445 0.173925 0.243336 3 6 0 1.146307 -1.129443 0.263980 4 6 0 -0.829015 -1.210279 -0.488131 5 6 0 -1.421520 -0.241811 0.295910 6 6 0 -0.953026 1.089084 0.274458 7 1 0 1.455586 -1.839588 -0.492629 8 1 0 2.282674 0.512822 -0.529681 9 1 0 1.637967 0.761938 1.152564 10 1 0 0.570948 2.423091 -0.438443 11 1 0 0.276969 0.982332 -1.495999 12 1 0 -0.413478 -0.980101 -1.464213 13 1 0 -1.076803 -2.255973 -0.362967 14 1 0 -2.142339 -0.524156 1.062780 15 1 0 -1.330216 1.782464 1.025668 16 1 0 0.813660 -1.583284 1.189696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.113935 0.000000 3 C 2.892103 1.381697 0.000000 4 C 2.820528 2.893578 2.115208 0.000000 5 C 2.425614 3.054843 2.717103 1.379751 0.000000 6 C 1.379760 2.716457 3.054369 2.425694 1.411109 7 H 3.555215 2.148962 1.082781 2.369694 3.384142 8 H 2.368456 1.082774 2.149014 3.557163 3.869383 9 H 2.377042 1.083318 2.146774 3.559146 3.331941 10 H 1.081898 2.567428 3.666734 3.894066 3.407478 11 H 1.085547 2.332595 2.883205 2.654532 2.755781 12 H 2.654619 2.884357 2.332784 1.085537 2.158531 13 H 3.894126 3.668937 2.569893 1.081915 2.147044 14 H 3.391006 3.898358 3.437972 2.144973 1.089673 15 H 2.145000 3.436812 3.897761 3.391062 2.153735 16 H 3.558077 2.146793 1.083317 2.377523 2.755799 6 7 8 9 10 6 C 0.000000 7 H 3.868714 0.000000 8 H 3.383558 2.493848 0.000000 9 H 2.755238 3.083482 1.818696 0.000000 10 H 2.147161 4.353843 2.566605 2.535599 0.000000 11 H 2.158425 3.218558 2.275316 2.985929 1.811253 12 H 2.756014 2.275103 3.220466 3.753751 3.688226 13 H 3.407497 2.569666 4.356616 4.332967 4.961293 14 H 2.153708 4.134576 4.815806 3.994097 4.278067 15 H 1.089663 4.815099 4.133289 3.141287 2.483637 16 H 3.331724 1.818785 3.083491 2.486147 4.331372 11 12 13 14 15 11 H 0.000000 12 H 2.080593 0.000000 13 H 3.688235 1.811241 0.000000 14 H 3.830131 3.095568 2.483408 0.000000 15 H 3.095490 3.830363 4.278025 2.445693 0.000000 16 H 3.752782 2.985453 2.537149 3.142577 3.993916 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 0.372640 1.411571 0.509954 2 6 0 -1.459407 0.684536 -0.254079 3 6 0 -1.453290 -0.697148 -0.253946 4 6 0 0.386480 -1.408923 0.509419 5 6 0 1.263632 -0.699718 -0.285153 6 6 0 1.256743 0.711374 -0.284919 7 1 0 -1.978238 -1.255436 0.511011 8 1 0 -1.989476 1.238386 0.510563 9 1 0 -1.298313 1.237375 -1.171682 10 1 0 0.253403 2.481363 0.401191 11 1 0 0.059151 1.039834 1.480495 12 1 0 0.068971 -1.040736 1.479995 13 1 0 0.278241 -2.479867 0.400318 14 1 0 1.852459 -1.213992 -1.044227 15 1 0 1.840369 1.231671 -1.043891 16 1 0 -1.287350 -1.248747 -1.171430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992792 3.8665799 2.4557992 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 144.0494266566 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: "\\icnas1.cc.ic.ac.uk\nu414\Desktop\TranStates Lab\task 1\TScyclojmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 0.000812 -0.000230 0.020270 Ang= 2.32 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) = 0.112860275830 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 0.000069878 -0.000006971 -0.000001284 2 6 -0.000014709 0.000086687 -0.000017453 3 6 -0.000028806 -0.000114794 0.000007647 4 6 0.000018340 0.000013122 -0.000003357 5 6 -0.000002858 0.000035387 0.000009217 6 6 -0.000060341 -0.000030816 0.000035838 7 1 -0.000011047 -0.000010217 -0.000003557 8 1 0.000032010 -0.000006446 -0.000011875 9 1 0.000008412 0.000006951 0.000020619 10 1 -0.000023306 0.000036461 -0.000013796 11 1 -0.000002629 0.000002827 -0.000024098 12 1 0.000000248 -0.000000330 -0.000004836 13 1 0.000028592 -0.000003663 0.000006278 14 1 0.000000600 -0.000000592 0.000002788 15 1 -0.000002763 0.000000429 -0.000000142 16 1 -0.000011620 -0.000008036 -0.000001989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114794 RMS 0.000029061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106938 RMS 0.000017478 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 --- -0.09484 0.00171 0.00745 0.00997 0.01015 Eigenvalues --- 0.01715 0.01880 0.02307 0.02564 0.02768 Eigenvalues --- 0.02989 0.03143 0.03261 0.04081 0.04209 Eigenvalues --- 0.04352 0.04612 0.04882 0.05098 0.05860 Eigenvalues --- 0.05935 0.06303 0.07328 0.09016 0.10730 Eigenvalues --- 0.11027 0.12465 0.13256 0.25765 0.25893 Eigenvalues --- 0.25932 0.26093 0.26610 0.27246 0.27346 Eigenvalues --- 0.27575 0.27907 0.28116 0.40521 0.56318 Eigenvalues --- 0.57304 0.64592 Eigenvectors required to have negative eigenvalues: R1 R8 D21 D23 R5 1 -0.59786 -0.58278 -0.16060 0.15850 0.15549 R14 D14 R2 D36 D15 1 -0.15405 0.14697 0.13970 -0.13938 0.13616 RFO step: Lambda0=2.478579297D-08 Lambda=-2.24702598D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059025 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99476 0.00002 0.00000 0.00171 0.00171 3.99647 R2 2.60737 0.00006 0.00000 -0.00001 -0.00001 2.60736 R3 2.04449 0.00002 0.00000 0.00004 0.00004 2.04453 R4 2.05139 0.00002 0.00000 0.00002 0.00002 2.05140 R5 2.61103 0.00011 0.00000 0.00009 0.00009 2.61112 R6 2.04615 0.00003 0.00000 0.00004 0.00004 2.04618 R7 2.04718 0.00002 0.00000 0.00002 0.00002 2.04719 R8 3.99716 -0.00004 0.00000 -0.00106 -0.00106 3.99610 R9 2.04616 0.00001 0.00000 0.00004 0.00004 2.04619 R10 2.04717 0.00001 0.00000 0.00003 0.00003 2.04720 R11 2.60735 0.00002 0.00000 0.00003 0.00003 2.60738 R12 2.05137 0.00000 0.00000 0.00005 0.00005 2.05142 R13 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 R14 2.66661 -0.00002 0.00000 0.00001 0.00001 2.66662 R15 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R16 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 A1 1.74424 -0.00001 0.00000 -0.00024 -0.00024 1.74399 A2 1.78056 0.00003 0.00000 0.00073 0.00073 1.78129 A3 1.52587 0.00001 0.00000 -0.00057 -0.00057 1.52529 A4 2.11122 -0.00001 0.00000 -0.00007 -0.00007 2.11116 A5 2.12507 0.00000 0.00000 0.00015 0.00015 2.12522 A6 1.97867 0.00000 0.00000 -0.00005 -0.00005 1.97863 A7 1.91777 0.00000 0.00000 0.00014 0.00014 1.91791 A8 1.56391 0.00001 0.00000 0.00005 0.00005 1.56396 A9 1.57255 0.00001 0.00000 -0.00056 -0.00056 1.57199 A10 2.11018 0.00000 0.00000 -0.00003 -0.00003 2.11015 A11 2.10568 0.00000 0.00000 0.00009 0.00009 2.10576 A12 1.99317 0.00000 0.00000 0.00009 0.00009 1.99326 A13 1.91812 -0.00002 0.00000 -0.00024 -0.00024 1.91788 A14 2.11008 0.00001 0.00000 0.00007 0.00007 2.11015 A15 2.10571 0.00001 0.00000 0.00002 0.00002 2.10574 A16 1.56401 0.00000 0.00000 -0.00007 -0.00007 1.56395 A17 1.57187 0.00000 0.00000 0.00029 0.00029 1.57216 A18 1.99331 -0.00001 0.00000 -0.00009 -0.00009 1.99322 A19 1.74381 0.00002 0.00000 0.00020 0.00020 1.74401 A20 1.52492 0.00000 0.00000 0.00056 0.00056 1.52548 A21 1.78205 -0.00003 0.00000 -0.00083 -0.00083 1.78122 A22 2.12527 0.00000 0.00000 -0.00010 -0.00010 2.12518 A23 2.11102 0.00001 0.00000 0.00015 0.00015 2.11116 A24 1.97864 0.00000 0.00000 -0.00003 -0.00003 1.97862 A25 2.10692 0.00000 0.00000 -0.00009 -0.00009 2.10682 A26 2.09683 0.00000 0.00000 0.00004 0.00004 2.09687 A27 2.06542 0.00000 0.00000 0.00004 0.00004 2.06546 A28 2.10679 0.00000 0.00000 0.00006 0.00006 2.10684 A29 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A30 2.06547 0.00000 0.00000 -0.00003 -0.00003 2.06544 D1 0.90942 0.00000 0.00000 -0.00080 -0.00080 0.90862 D2 3.05502 0.00000 0.00000 -0.00078 -0.00078 3.05425 D3 -1.23499 0.00000 0.00000 -0.00069 -0.00069 -1.23568 D4 3.08836 0.00000 0.00000 -0.00070 -0.00070 3.08766 D5 -1.04922 0.00000 0.00000 -0.00068 -0.00068 -1.04990 D6 0.94395 0.00000 0.00000 -0.00059 -0.00059 0.94336 D7 -1.21645 0.00000 0.00000 -0.00084 -0.00084 -1.21729 D8 0.92916 0.00000 0.00000 -0.00082 -0.00082 0.92834 D9 2.92232 0.00000 0.00000 -0.00073 -0.00073 2.92159 D10 -1.04112 0.00001 0.00000 0.00048 0.00048 -1.04064 D11 1.91820 0.00001 0.00000 0.00056 0.00056 1.91876 D12 -2.97126 -0.00002 0.00000 -0.00022 -0.00022 -2.97148 D13 -0.01194 -0.00002 0.00000 -0.00014 -0.00014 -0.01208 D14 0.58452 0.00001 0.00000 -0.00032 -0.00032 0.58420 D15 -2.73934 0.00001 0.00000 -0.00024 -0.00024 -2.73959 D16 -0.00064 0.00000 0.00000 0.00089 0.00089 0.00025 D17 1.77993 -0.00001 0.00000 0.00067 0.00067 1.78060 D18 -1.78898 0.00001 0.00000 0.00067 0.00067 -1.78831 D19 -1.78087 -0.00001 0.00000 0.00074 0.00074 -1.78013 D20 -0.00030 -0.00002 0.00000 0.00052 0.00052 0.00022 D21 2.71397 0.00000 0.00000 0.00052 0.00052 2.71450 D22 1.78830 0.00000 0.00000 0.00031 0.00031 1.78861 D23 -2.71432 0.00000 0.00000 0.00010 0.00010 -2.71422 D24 -0.00004 0.00001 0.00000 0.00010 0.00010 0.00005 D25 -0.90814 0.00000 0.00000 -0.00092 -0.00092 -0.90906 D26 1.21775 0.00000 0.00000 -0.00092 -0.00092 1.21683 D27 -3.08723 0.00000 0.00000 -0.00086 -0.00086 -3.08809 D28 -3.05376 -0.00001 0.00000 -0.00092 -0.00092 -3.05468 D29 -0.92788 0.00000 0.00000 -0.00091 -0.00091 -0.92879 D30 1.05033 -0.00001 0.00000 -0.00085 -0.00085 1.04948 D31 1.23611 0.00000 0.00000 -0.00083 -0.00083 1.23528 D32 -2.92119 0.00000 0.00000 -0.00082 -0.00082 -2.92201 D33 -0.94298 0.00000 0.00000 -0.00076 -0.00076 -0.94375 D34 1.04011 0.00002 0.00000 0.00067 0.00067 1.04077 D35 -1.91938 0.00002 0.00000 0.00078 0.00078 -1.91860 D36 -0.58418 0.00000 0.00000 -0.00011 -0.00011 -0.58429 D37 2.73952 0.00000 0.00000 0.00001 0.00001 2.73953 D38 2.97169 -0.00001 0.00000 -0.00015 -0.00015 2.97154 D39 0.01221 -0.00001 0.00000 -0.00004 -0.00004 0.01217 D40 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D41 -2.96253 0.00000 0.00000 -0.00004 -0.00004 -2.96257 D42 2.96270 0.00000 0.00000 -0.00008 -0.00008 2.96262 D43 0.00017 0.00000 0.00000 -0.00016 -0.00016 0.00001 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001964 0.001800 NO RMS Displacement 0.000590 0.001200 YES Predicted change in Energy=-9.995914D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107142 1.450436 -0.531069 2 6 0 1.604591 0.173403 0.243134 3 6 0 1.146051 -1.129869 0.264305 4 6 0 -0.828529 -1.209993 -0.488246 5 6 0 -1.421344 -0.241791 0.295918 6 6 0 -0.953196 1.089235 0.274503 7 1 0 1.455163 -1.840505 -0.491936 8 1 0 2.282635 0.511866 -0.530261 9 1 0 1.638309 0.761856 1.152081 10 1 0 0.570155 2.423877 -0.438459 11 1 0 0.277017 0.982899 -1.495944 12 1 0 -0.413196 -0.979485 -1.464367 13 1 0 -1.075763 -2.255837 -0.363203 14 1 0 -2.141972 -0.524421 1.062854 15 1 0 -1.330587 1.782475 1.025753 16 1 0 0.813162 -1.583231 1.190188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114842 0.000000 3 C 2.893082 1.381747 0.000000 4 C 2.820495 2.892884 2.114644 0.000000 5 C 2.425656 3.054743 2.716836 1.379767 0.000000 6 C 1.379756 2.716985 3.054728 2.425650 1.411117 7 H 3.556541 2.149066 1.082800 2.369137 3.383917 8 H 2.369322 1.082793 2.149058 3.556109 3.869113 9 H 2.377311 1.083327 2.146878 3.558673 3.331936 10 H 1.081918 2.568903 3.668058 3.894073 3.407516 11 H 1.085556 2.332837 2.884005 2.654517 2.755915 12 H 2.654490 2.883778 2.332846 1.085563 2.158509 13 H 3.894086 3.667854 2.568663 1.081920 2.147149 14 H 3.391042 3.898158 3.437345 2.145006 1.089668 15 H 2.144995 3.437568 3.898113 3.391035 2.153729 16 H 3.558697 2.146867 1.083334 2.377310 2.755394 6 7 8 9 10 6 C 0.000000 7 H 3.869237 0.000000 8 H 3.384022 2.493958 0.000000 9 H 2.755579 3.083605 1.818771 0.000000 10 H 2.147133 4.355578 2.568425 2.536353 0.000000 11 H 2.158521 3.219887 2.275285 2.985634 1.811249 12 H 2.755880 2.275465 3.219346 3.753231 3.688136 13 H 3.407521 2.568007 4.355104 4.332291 4.961294 14 H 2.153735 4.133863 4.815502 3.994120 4.278088 15 H 1.089670 4.815575 4.134126 3.141968 2.483572 16 H 3.331753 1.818763 3.083623 2.486313 4.332259 11 12 13 14 15 11 H 0.000000 12 H 2.080467 0.000000 13 H 3.688161 1.811252 0.000000 14 H 3.830270 3.095577 2.483595 0.000000 15 H 3.095588 3.830239 4.278096 2.445709 0.000000 16 H 3.753370 2.985821 2.536428 3.141673 3.993830 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 0.380409 1.410124 0.509673 2 6 0 -1.456182 0.691538 -0.253952 3 6 0 -1.456760 -0.690209 -0.254088 4 6 0 0.378881 -1.410371 0.509789 5 6 0 1.259852 -0.706191 -0.285057 6 6 0 1.260591 0.704925 -0.285124 7 1 0 -1.984559 -1.246172 0.510627 8 1 0 -1.983344 1.247786 0.510985 9 1 0 -1.292311 1.243854 -1.171389 10 1 0 0.267187 2.480573 0.400738 11 1 0 0.064684 1.040335 1.480243 12 1 0 0.063598 -1.040132 1.480339 13 1 0 0.264560 -2.480721 0.401011 14 1 0 1.845730 -1.223836 -1.044113 15 1 0 1.847007 1.221873 -1.044243 16 1 0 -1.293298 -1.242459 -1.171647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991574 3.8661940 2.4556707 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 144.0471614562 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: "\\icnas1.cc.ic.ac.uk\nu414\Desktop\TranStates Lab\task 1\TScyclojmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000109 -0.000013 0.002558 Ang= 0.29 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) = 0.112860182115 A.U. after 12 cycles NFock= 11 Conv=0.68D-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 -0.000003394 0.000001122 0.000000652 2 6 0.000003757 -0.000002513 0.000001926 3 6 0.000006534 -0.000000586 0.000000554 4 6 -0.000006639 0.000001535 0.000000284 5 6 0.000001398 -0.000001578 -0.000002116 6 6 0.000000942 0.000000281 -0.000001153 7 1 0.000002344 0.000001405 -0.000000521 8 1 0.000002215 -0.000001110 0.000000695 9 1 -0.000000478 -0.000000230 0.000000393 10 1 -0.000002921 0.000002142 -0.000001310 11 1 -0.000000370 0.000000219 0.000000198 12 1 0.000001052 -0.000001473 0.000001142 13 1 -0.000006174 0.000000491 -0.000000940 14 1 0.000000084 0.000000234 -0.000000203 15 1 0.000000122 -0.000000266 -0.000000139 16 1 0.000001528 0.000000327 0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006639 RMS 0.000002117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010577 RMS 0.000001786 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 --- -0.09504 0.00200 0.00763 0.00998 0.01014 Eigenvalues --- 0.01715 0.01881 0.02308 0.02605 0.02771 Eigenvalues --- 0.02991 0.03141 0.03243 0.04085 0.04208 Eigenvalues --- 0.04348 0.04612 0.04881 0.05105 0.05871 Eigenvalues --- 0.05978 0.06303 0.07312 0.09016 0.10730 Eigenvalues --- 0.11027 0.12464 0.13256 0.25765 0.25893 Eigenvalues --- 0.25932 0.26093 0.26610 0.27247 0.27346 Eigenvalues --- 0.27575 0.27907 0.28117 0.40517 0.56318 Eigenvalues --- 0.57303 0.64596 Eigenvectors required to have negative eigenvalues: R1 R8 D21 D23 R5 1 0.60478 0.57658 0.16162 -0.15741 -0.15487 R14 D14 R2 D36 D15 1 0.15376 -0.14806 -0.13964 0.13799 -0.13677 RFO step: Lambda0=1.012681154D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99647 0.00001 0.00000 -0.00021 -0.00021 3.99626 R2 2.60736 0.00000 0.00000 0.00002 0.00002 2.60738 R3 2.04453 0.00000 0.00000 0.00001 0.00001 2.04453 R4 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R5 2.61112 0.00000 0.00000 0.00002 0.00002 2.61114 R6 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R7 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R8 3.99610 0.00001 0.00000 0.00016 0.00016 3.99626 R9 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R10 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R11 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R12 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R13 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R14 2.66662 0.00000 0.00000 -0.00002 -0.00002 2.66661 R15 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R16 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 A1 1.74399 0.00000 0.00000 0.00003 0.00003 1.74402 A2 1.78129 0.00000 0.00000 0.00004 0.00004 1.78133 A3 1.52529 0.00000 0.00000 0.00007 0.00007 1.52536 A4 2.11116 0.00000 0.00000 -0.00003 -0.00003 2.11113 A5 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A6 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A7 1.91791 0.00000 0.00000 0.00000 0.00000 1.91790 A8 1.56396 0.00000 0.00000 0.00005 0.00005 1.56401 A9 1.57199 0.00000 0.00000 0.00007 0.00007 1.57206 A10 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A11 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A12 1.99326 0.00000 0.00000 -0.00001 -0.00001 1.99325 A13 1.91788 0.00000 0.00000 0.00001 0.00001 1.91789 A14 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A15 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A16 1.56395 0.00000 0.00000 0.00005 0.00005 1.56399 A17 1.57216 0.00000 0.00000 -0.00006 -0.00006 1.57211 A18 1.99322 0.00000 0.00000 0.00002 0.00002 1.99324 A19 1.74401 0.00000 0.00000 -0.00001 -0.00001 1.74400 A20 1.52548 0.00000 0.00000 -0.00010 -0.00010 1.52538 A21 1.78122 0.00000 0.00000 0.00013 0.00013 1.78135 A22 2.12518 0.00000 0.00000 0.00003 0.00003 2.12520 A23 2.11116 0.00000 0.00000 -0.00003 -0.00003 2.11113 A24 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A25 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A26 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A28 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A29 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A30 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 D1 0.90862 0.00000 0.00000 0.00012 0.00012 0.90874 D2 3.05425 0.00000 0.00000 0.00012 0.00012 3.05436 D3 -1.23568 0.00000 0.00000 0.00011 0.00011 -1.23557 D4 3.08766 0.00000 0.00000 0.00011 0.00011 3.08777 D5 -1.04990 0.00000 0.00000 0.00011 0.00011 -1.04979 D6 0.94336 0.00000 0.00000 0.00010 0.00010 0.94346 D7 -1.21729 0.00000 0.00000 0.00012 0.00012 -1.21717 D8 0.92834 0.00000 0.00000 0.00012 0.00012 0.92845 D9 2.92159 0.00000 0.00000 0.00011 0.00011 2.92170 D10 -1.04064 0.00000 0.00000 -0.00005 -0.00005 -1.04068 D11 1.91876 0.00000 0.00000 -0.00004 -0.00004 1.91872 D12 -2.97148 0.00000 0.00000 -0.00010 -0.00010 -2.97158 D13 -0.01208 0.00000 0.00000 -0.00009 -0.00009 -0.01217 D14 0.58420 0.00000 0.00000 0.00005 0.00005 0.58425 D15 -2.73959 0.00000 0.00000 0.00006 0.00006 -2.73952 D16 0.00025 0.00000 0.00000 -0.00015 -0.00015 0.00010 D17 1.78060 0.00000 0.00000 -0.00009 -0.00009 1.78051 D18 -1.78831 0.00000 0.00000 -0.00008 -0.00008 -1.78839 D19 -1.78013 0.00000 0.00000 -0.00020 -0.00020 -1.78034 D20 0.00022 0.00000 0.00000 -0.00015 -0.00015 0.00007 D21 2.71450 0.00000 0.00000 -0.00014 -0.00014 2.71436 D22 1.78861 0.00000 0.00000 -0.00007 -0.00007 1.78854 D23 -2.71422 0.00000 0.00000 -0.00001 -0.00001 -2.71423 D24 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D25 -0.90906 0.00000 0.00000 0.00015 0.00015 -0.90891 D26 1.21683 0.00000 0.00000 0.00016 0.00016 1.21700 D27 -3.08809 0.00000 0.00000 0.00014 0.00014 -3.08794 D28 -3.05468 0.00000 0.00000 0.00015 0.00015 -3.05453 D29 -0.92879 0.00000 0.00000 0.00016 0.00016 -0.92863 D30 1.04948 0.00000 0.00000 0.00014 0.00014 1.04962 D31 1.23528 0.00000 0.00000 0.00013 0.00013 1.23541 D32 -2.92201 0.00000 0.00000 0.00014 0.00014 -2.92187 D33 -0.94375 0.00000 0.00000 0.00012 0.00012 -0.94362 D34 1.04077 0.00000 0.00000 -0.00008 -0.00008 1.04070 D35 -1.91860 0.00000 0.00000 -0.00011 -0.00011 -1.91870 D36 -0.58429 0.00000 0.00000 0.00004 0.00004 -0.58424 D37 2.73953 0.00000 0.00000 0.00001 0.00001 2.73954 D38 2.97154 0.00000 0.00000 0.00006 0.00006 2.97160 D39 0.01217 0.00000 0.00000 0.00003 0.00003 0.01220 D40 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D41 -2.96257 0.00000 0.00000 -0.00003 -0.00003 -2.96260 D42 2.96262 0.00000 0.00000 0.00001 0.00001 2.96263 D43 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000337 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-2.013970D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1148 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3817 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0828 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0833 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1146 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0828 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0833 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3798 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0856 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0819 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4111 -DE/DX = 0.0 ! ! R15 R(5,14) 1.0897 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.9235 -DE/DX = 0.0 ! ! A2 A(2,1,10) 102.0604 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.3928 -DE/DX = 0.0 ! ! A4 A(6,1,10) 120.9603 -DE/DX = 0.0 ! ! A5 A(6,1,11) 121.7663 -DE/DX = 0.0 ! ! A6 A(10,1,11) 113.367 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8879 -DE/DX = 0.0 ! ! A8 A(1,2,8) 89.6083 -DE/DX = 0.0 ! ! A9 A(1,2,9) 90.0682 -DE/DX = 0.0 ! ! A10 A(3,2,8) 120.9027 -DE/DX = 0.0 ! ! A11 A(3,2,9) 120.6514 -DE/DX = 0.0 ! ! A12 A(8,2,9) 114.2051 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.8866 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.9029 -DE/DX = 0.0 ! ! A15 A(2,3,16) 120.6497 -DE/DX = 0.0 ! ! A16 A(4,3,7) 89.6076 -DE/DX = 0.0 ! ! A17 A(4,3,16) 90.0784 -DE/DX = 0.0 ! ! A18 A(7,3,16) 114.2033 -DE/DX = 0.0 ! ! A19 A(3,4,5) 99.9243 -DE/DX = 0.0 ! ! A20 A(3,4,12) 87.4034 -DE/DX = 0.0 ! ! A21 A(3,4,13) 102.0564 -DE/DX = 0.0 ! ! A22 A(5,4,12) 121.7636 -DE/DX = 0.0 ! ! A23 A(5,4,13) 120.9607 -DE/DX = 0.0 ! ! A24 A(12,4,13) 113.3665 -DE/DX = 0.0 ! ! A25 A(4,5,6) 120.712 -DE/DX = 0.0 ! ! A26 A(4,5,14) 120.1416 -DE/DX = 0.0 ! ! A27 A(6,5,14) 118.342 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.7133 -DE/DX = 0.0 ! ! A29 A(1,6,15) 120.1413 -DE/DX = 0.0 ! ! A30 A(5,6,15) 118.3413 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.0599 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 174.9954 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -70.7994 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 176.9096 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -60.1549 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 54.0503 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -69.7457 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) 53.1898 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 167.395 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -59.6241 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) 109.9369 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) -170.2531 -DE/DX = 0.0 ! ! D13 D(10,1,6,15) -0.6921 -DE/DX = 0.0 ! ! D14 D(11,1,6,5) 33.4722 -DE/DX = 0.0 ! ! D15 D(11,1,6,15) -156.9667 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0143 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 102.0211 -DE/DX = 0.0 ! ! D18 D(1,2,3,16) -102.4624 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -101.9942 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) 0.0126 -DE/DX = 0.0 ! ! D21 D(8,2,3,16) 155.5291 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) 102.4798 -DE/DX = 0.0 ! ! D23 D(9,2,3,7) -155.5134 -DE/DX = 0.0 ! ! D24 D(9,2,3,16) 0.0031 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -52.0853 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 69.7194 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -176.9343 -DE/DX = 0.0 ! ! D28 D(7,3,4,5) -175.0204 -DE/DX = 0.0 ! ! D29 D(7,3,4,12) -53.2156 -DE/DX = 0.0 ! ! D30 D(7,3,4,13) 60.1307 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 70.7763 -DE/DX = 0.0 ! ! D32 D(16,3,4,12) -167.419 -DE/DX = 0.0 ! ! D33 D(16,3,4,13) -54.0727 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 59.6319 -DE/DX = 0.0 ! ! D35 D(3,4,5,14) -109.9275 -DE/DX = 0.0 ! ! D36 D(12,4,5,6) -33.4771 -DE/DX = 0.0 ! ! D37 D(12,4,5,14) 156.9635 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 170.2567 -DE/DX = 0.0 ! ! D39 D(13,4,5,14) 0.6973 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) 0.0023 -DE/DX = 0.0 ! ! D41 D(4,5,6,15) -169.7427 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) 169.7457 -DE/DX = 0.0 ! ! D43 D(14,5,6,15) 0.0007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107142 1.450436 -0.531069 2 6 0 1.604591 0.173403 0.243134 3 6 0 1.146051 -1.129869 0.264305 4 6 0 -0.828529 -1.209993 -0.488246 5 6 0 -1.421344 -0.241791 0.295918 6 6 0 -0.953196 1.089235 0.274503 7 1 0 1.455163 -1.840505 -0.491936 8 1 0 2.282635 0.511866 -0.530261 9 1 0 1.638309 0.761856 1.152081 10 1 0 0.570155 2.423877 -0.438459 11 1 0 0.277017 0.982899 -1.495944 12 1 0 -0.413196 -0.979485 -1.464367 13 1 0 -1.075763 -2.255837 -0.363203 14 1 0 -2.141972 -0.524421 1.062854 15 1 0 -1.330587 1.782475 1.025753 16 1 0 0.813162 -1.583231 1.190188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114842 0.000000 3 C 2.893082 1.381747 0.000000 4 C 2.820495 2.892884 2.114644 0.000000 5 C 2.425656 3.054743 2.716836 1.379767 0.000000 6 C 1.379756 2.716985 3.054728 2.425650 1.411117 7 H 3.556541 2.149066 1.082800 2.369137 3.383917 8 H 2.369322 1.082793 2.149058 3.556109 3.869113 9 H 2.377311 1.083327 2.146878 3.558673 3.331936 10 H 1.081918 2.568903 3.668058 3.894073 3.407516 11 H 1.085556 2.332837 2.884005 2.654517 2.755915 12 H 2.654490 2.883778 2.332846 1.085563 2.158509 13 H 3.894086 3.667854 2.568663 1.081920 2.147149 14 H 3.391042 3.898158 3.437345 2.145006 1.089668 15 H 2.144995 3.437568 3.898113 3.391035 2.153729 16 H 3.558697 2.146867 1.083334 2.377310 2.755394 6 7 8 9 10 6 C 0.000000 7 H 3.869237 0.000000 8 H 3.384022 2.493958 0.000000 9 H 2.755579 3.083605 1.818771 0.000000 10 H 2.147133 4.355578 2.568425 2.536353 0.000000 11 H 2.158521 3.219887 2.275285 2.985634 1.811249 12 H 2.755880 2.275465 3.219346 3.753231 3.688136 13 H 3.407521 2.568007 4.355104 4.332291 4.961294 14 H 2.153735 4.133863 4.815502 3.994120 4.278088 15 H 1.089670 4.815575 4.134126 3.141968 2.483572 16 H 3.331753 1.818763 3.083623 2.486313 4.332259 11 12 13 14 15 11 H 0.000000 12 H 2.080467 0.000000 13 H 3.688161 1.811252 0.000000 14 H 3.830270 3.095577 2.483595 0.000000 15 H 3.095588 3.830239 4.278096 2.445709 0.000000 16 H 3.753370 2.985821 2.536428 3.141673 3.993830 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 0.380409 1.410124 0.509673 2 6 0 -1.456182 0.691538 -0.253952 3 6 0 -1.456760 -0.690209 -0.254088 4 6 0 0.378881 -1.410371 0.509789 5 6 0 1.259852 -0.706191 -0.285057 6 6 0 1.260591 0.704925 -0.285124 7 1 0 -1.984559 -1.246172 0.510627 8 1 0 -1.983344 1.247786 0.510985 9 1 0 -1.292311 1.243854 -1.171389 10 1 0 0.267187 2.480573 0.400738 11 1 0 0.064684 1.040335 1.480243 12 1 0 0.063598 -1.040132 1.480339 13 1 0 0.264560 -2.480721 0.401011 14 1 0 1.845730 -1.223836 -1.044113 15 1 0 1.847007 1.221873 -1.044243 16 1 0 -1.293298 -1.242459 -1.171647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991574 3.8661940 2.4556707 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34934 -0.08944 -0.47057 0.36868 -0.04134 2 1PX 0.04142 -0.11781 -0.05600 -0.05844 -0.16476 3 1PY -0.09848 0.03989 -0.01109 0.08498 0.02315 4 1PZ -0.05784 0.03549 0.05756 0.12102 0.05071 5 2 C 1S 0.27703 0.50615 -0.11949 -0.12802 0.40900 6 1PX 0.04590 -0.04491 -0.03284 0.05741 -0.03682 7 1PY -0.06288 -0.14402 -0.08511 0.08311 0.27845 8 1PZ 0.01255 -0.00511 -0.01092 0.06220 -0.00316 9 3 C 1S 0.27706 0.50620 0.11922 -0.12800 -0.40900 10 1PX 0.04596 -0.04478 0.03280 0.05734 0.03707 11 1PY 0.06283 0.14402 -0.08523 -0.08319 0.27842 12 1PZ 0.01257 -0.00508 0.01093 0.06220 0.00323 13 4 C 1S 0.34938 -0.08921 0.47059 0.36867 0.04135 14 1PX 0.04152 -0.11785 0.05604 -0.05853 0.16480 15 1PY 0.09843 -0.03976 -0.01116 -0.08491 0.02301 16 1PZ -0.05786 0.03546 -0.05758 0.12104 -0.05066 17 5 C 1S 0.42077 -0.30396 0.28789 -0.26963 0.18320 18 1PX -0.08915 -0.01590 -0.08322 -0.14999 0.01596 19 1PY 0.06855 -0.06948 -0.20459 -0.20385 -0.12114 20 1PZ 0.05900 -0.01160 0.06471 0.17739 0.00873 21 6 C 1S 0.42076 -0.30409 -0.28778 -0.26961 -0.18320 22 1PX -0.08921 -0.01579 0.08301 -0.14978 -0.01609 23 1PY -0.06846 0.06940 -0.20472 0.20404 -0.12114 24 1PZ 0.05900 -0.01164 -0.06469 0.17738 -0.00869 25 7 H 1S 0.11321 0.21070 0.07928 -0.01903 -0.28971 26 8 H 1S 0.11320 0.21066 -0.07938 -0.01904 0.28971 27 9 H 1S 0.11892 0.19661 -0.08213 -0.05942 0.27196 28 10 H 1S 0.12144 -0.01634 -0.22680 0.21652 0.00735 29 11 H 1S 0.16152 -0.00780 -0.17525 0.23629 0.03399 30 12 H 1S 0.16154 -0.00772 0.17523 0.23629 -0.03393 31 13 H 1S 0.12146 -0.01623 0.22681 0.21652 -0.00737 32 14 H 1S 0.13872 -0.12360 0.13521 -0.18306 0.11910 33 15 H 1S 0.13871 -0.12366 -0.13516 -0.18306 -0.11912 34 16 H 1S 0.11893 0.19664 0.08202 -0.05942 -0.27195 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51235 1 1 C 1S -0.23982 -0.06008 -0.00920 -0.00423 -0.02876 2 1PX 0.14983 -0.01565 -0.08305 -0.24088 0.00976 3 1PY -0.11929 -0.34619 0.09877 0.04828 -0.04934 4 1PZ -0.25299 0.15541 0.15884 0.30682 -0.14779 5 2 C 1S 0.14379 -0.01038 -0.00306 -0.02075 -0.02206 6 1PX -0.03181 0.00556 -0.20016 0.10992 -0.11545 7 1PY 0.09367 -0.09577 0.04469 0.19079 0.56143 8 1PZ -0.04964 0.13628 0.42619 -0.22202 0.03000 9 3 C 1S -0.14380 -0.01030 -0.00304 -0.02074 -0.02209 10 1PX 0.03186 0.00562 -0.20024 0.10976 -0.11594 11 1PY 0.09366 0.09569 -0.04463 -0.19084 -0.56133 12 1PZ 0.04979 0.13626 0.42616 -0.22203 0.02984 13 4 C 1S 0.23980 -0.06013 -0.00925 -0.00422 -0.02881 14 1PX -0.14996 -0.01528 -0.08317 -0.24092 0.00973 15 1PY -0.11905 0.34626 -0.09868 -0.04803 0.04876 16 1PZ 0.25306 0.15532 0.15879 0.30682 -0.14796 17 5 C 1S -0.28060 -0.00135 0.02508 -0.01991 0.01973 18 1PX -0.07036 -0.13005 0.20768 0.18662 -0.14019 19 1PY 0.16670 0.29730 0.03788 0.28601 0.05537 20 1PZ 0.11742 0.23163 -0.13235 -0.16012 0.07075 21 6 C 1S 0.28061 -0.00139 0.02504 -0.01988 0.01982 22 1PX 0.07054 -0.13038 0.20761 0.18632 -0.14038 23 1PY 0.16656 -0.29716 -0.03814 -0.28621 -0.05521 24 1PZ -0.11740 0.23169 -0.13230 -0.16011 0.07095 25 7 H 1S -0.07763 0.02118 0.28217 -0.07454 0.25519 26 8 H 1S 0.07768 0.02116 0.28216 -0.07457 0.25522 27 9 H 1S 0.12470 -0.11917 -0.24209 0.19875 0.17006 28 10 H 1S -0.18744 -0.26312 0.05772 0.03524 -0.03409 29 11 H 1S -0.24391 0.14808 0.10466 0.23686 -0.10518 30 12 H 1S 0.24394 0.14804 0.10460 0.23685 -0.10542 31 13 H 1S 0.18740 -0.26316 0.05771 0.03528 -0.03370 32 14 H 1S -0.25963 -0.24389 0.13834 0.04719 -0.10219 33 15 H 1S 0.25960 -0.24394 0.13827 0.04723 -0.10229 34 16 H 1S -0.12478 -0.11910 -0.24208 0.19874 0.17006 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.05075 -0.00685 -0.05270 -0.00573 -0.01050 2 1PX -0.08728 0.31321 -0.11283 -0.07436 -0.10603 3 1PY 0.48470 -0.04649 -0.01155 -0.32983 -0.05697 4 1PZ -0.11772 0.22532 0.29546 0.03720 0.23676 5 2 C 1S -0.02238 0.01005 -0.00106 -0.00358 -0.00034 6 1PX 0.00020 -0.30281 -0.12004 0.16847 0.15856 7 1PY -0.00322 0.03436 -0.00170 0.10856 -0.00099 8 1PZ -0.04542 -0.19037 0.26923 0.04939 -0.37578 9 3 C 1S 0.02235 0.01005 0.00112 -0.00357 0.00033 10 1PX -0.00035 -0.30364 0.11826 0.16845 -0.15849 11 1PY -0.00385 -0.03406 -0.00198 -0.10872 -0.00094 12 1PZ 0.04549 -0.18870 -0.27038 0.04922 0.37581 13 4 C 1S 0.05072 -0.00718 0.05266 -0.00575 0.01051 14 1PX 0.08775 0.31260 0.11480 -0.07418 0.10589 15 1PY 0.48466 0.04627 -0.01130 0.32998 -0.05684 16 1PZ 0.11751 0.22722 -0.29400 0.03745 -0.23674 17 5 C 1S 0.06367 0.02329 -0.06552 -0.04695 -0.02029 18 1PX -0.14286 0.28533 -0.25025 -0.04251 -0.14719 19 1PY 0.00420 -0.18510 0.02487 -0.38704 -0.00544 20 1PZ 0.20137 0.27552 0.20753 -0.19855 0.13747 21 6 C 1S -0.06365 0.02287 0.06564 -0.04699 0.02027 22 1PX 0.14270 0.28395 0.25209 -0.04231 0.14711 23 1PY 0.00392 0.18466 0.02594 0.38706 -0.00532 24 1PZ -0.20134 0.27675 -0.20586 -0.19839 -0.13763 25 7 H 1S 0.03512 0.02569 -0.20535 0.00877 0.28240 26 8 H 1S -0.03482 0.02434 0.20550 0.00890 -0.28241 27 9 H 1S 0.02455 0.09233 -0.19948 0.03124 0.27943 28 10 H 1S 0.34734 -0.08481 -0.05413 -0.26964 -0.06267 29 11 H 1S -0.18673 0.09064 0.20080 0.15837 0.18456 30 12 H 1S 0.18663 0.09193 -0.20016 0.15859 -0.18445 31 13 H 1S -0.34735 -0.08516 0.05349 -0.26972 0.06245 32 14 H 1S -0.12702 0.05535 -0.27240 0.22258 -0.16181 33 15 H 1S 0.12691 0.05365 0.27284 0.22235 0.16197 34 16 H 1S -0.02437 0.09108 0.20006 0.03137 -0.27946 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.05775 -0.04415 -0.08128 0.01815 -0.04923 2 1PX 0.46830 0.03271 0.47989 0.03062 0.34798 3 1PY 0.16009 0.03736 0.14450 -0.00632 0.09805 4 1PZ 0.26416 -0.04395 0.28362 0.02176 0.17987 5 2 C 1S 0.02597 0.07496 0.04540 -0.07005 0.05846 6 1PX -0.21533 0.47859 0.21452 -0.48706 0.34848 7 1PY 0.02337 0.09964 0.04209 -0.07001 0.05613 8 1PZ -0.10793 0.18635 0.09099 -0.19692 0.14643 9 3 C 1S -0.02515 0.07526 0.04530 0.07015 -0.05849 10 1PX 0.22055 0.47605 0.21366 0.48729 -0.34848 11 1PY 0.02205 -0.10034 -0.04219 -0.07055 0.05648 12 1PZ 0.10994 0.18521 0.09070 0.19709 -0.14650 13 4 C 1S 0.05728 -0.04479 -0.08127 -0.01827 0.04925 14 1PX -0.46768 0.03778 0.47973 -0.02988 -0.34796 15 1PY 0.16011 -0.03914 -0.14494 -0.00651 0.09841 16 1PZ -0.26461 -0.04104 0.28364 -0.02131 -0.17993 17 5 C 1S 0.00052 0.00637 -0.00426 0.01677 0.05369 18 1PX -0.20469 0.34292 -0.22913 0.34346 0.30370 19 1PY 0.03527 -0.02220 0.04748 -0.00942 -0.00304 20 1PZ -0.25248 0.29802 -0.20924 0.29234 0.29854 21 6 C 1S -0.00045 0.00637 -0.00424 -0.01678 -0.05368 22 1PX 0.20852 0.34065 -0.22871 -0.34380 -0.30370 23 1PY 0.03530 0.02148 -0.04724 -0.00915 -0.00273 24 1PZ 0.25577 0.29520 -0.20884 -0.29264 -0.29851 25 7 H 1S -0.05215 0.01039 0.04860 -0.04303 -0.00080 26 8 H 1S 0.05222 0.00979 0.04850 0.04307 0.00080 27 9 H 1S 0.07580 0.02311 0.04272 0.03131 -0.00196 28 10 H 1S 0.04137 0.00850 0.00708 0.00185 -0.02130 29 11 H 1S -0.00717 -0.09700 0.01197 0.07275 0.01733 30 12 H 1S 0.00609 -0.09708 0.01208 -0.07274 -0.01733 31 13 H 1S -0.04127 0.00893 0.00708 -0.00186 0.02130 32 14 H 1S 0.05369 -0.00694 -0.03354 -0.01100 -0.00100 33 15 H 1S -0.05378 -0.00636 -0.03356 0.01095 0.00101 34 16 H 1S -0.07552 0.02390 0.04276 -0.03123 0.00194 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.03953 -0.14399 0.02927 -0.01860 -0.14538 2 1PX -0.12990 -0.22014 0.00110 -0.00917 -0.10916 3 1PY 0.22594 0.08940 0.00182 0.03998 0.40403 4 1PZ 0.02696 0.31189 0.00555 -0.01831 -0.07995 5 2 C 1S -0.01087 0.00309 -0.20509 -0.02537 -0.01623 6 1PX -0.00023 0.01141 -0.06827 0.17195 -0.00049 7 1PY 0.02357 0.00189 0.62756 -0.01993 -0.01617 8 1PZ -0.00050 -0.00454 -0.02506 -0.39935 0.04768 9 3 C 1S 0.01087 0.00309 0.20518 -0.02448 -0.01617 10 1PX 0.00025 0.01144 0.06804 0.17239 -0.00049 11 1PY 0.02358 -0.00183 0.62742 0.02267 0.01623 12 1PZ 0.00049 -0.00453 0.02698 -0.39927 0.04771 13 4 C 1S 0.03956 -0.14401 -0.02915 -0.01874 -0.14541 14 1PX 0.13019 -0.22025 -0.00103 -0.00923 -0.10963 15 1PY 0.22584 -0.08908 0.00205 -0.03996 -0.40395 16 1PZ -0.02705 0.31195 -0.00548 -0.01829 -0.07986 17 5 C 1S 0.14342 0.07217 -0.00629 0.02408 0.24203 18 1PX 0.05747 -0.29672 0.00662 -0.00118 -0.07242 19 1PY 0.56922 -0.06203 -0.03697 -0.01733 -0.15063 20 1PZ -0.04743 0.29520 0.00631 0.00460 0.06976 21 6 C 1S -0.14345 0.07209 0.00616 0.02410 0.24195 22 1PX -0.05680 -0.29661 -0.00661 -0.00117 -0.07220 23 1PY 0.56926 0.06248 -0.03705 0.01714 0.15077 24 1PZ 0.04731 0.29519 -0.00637 0.00456 0.06970 25 7 H 1S 0.00909 0.00539 0.16458 0.41282 -0.02798 26 8 H 1S -0.00907 0.00536 -0.16640 0.41201 -0.02796 27 9 H 1S -0.00329 -0.00748 -0.16585 -0.36608 0.06333 28 10 H 1S -0.24690 0.04554 -0.02650 -0.02829 -0.29821 29 11 H 1S 0.07521 -0.20588 -0.01965 0.03859 0.28608 30 12 H 1S -0.07518 -0.20593 0.01945 0.03866 0.28606 31 13 H 1S 0.24692 0.04562 0.02667 -0.02817 -0.29820 32 14 H 1S 0.11072 0.31076 -0.01447 -0.02080 -0.16607 33 15 H 1S -0.11078 0.31075 0.01454 -0.02073 -0.16609 34 16 H 1S 0.00328 -0.00746 0.16751 -0.36538 0.06334 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.21336 0.16679 0.39965 -0.00838 0.18663 2 1PX -0.23198 -0.01939 -0.04581 -0.01071 -0.05078 3 1PY 0.03894 -0.11583 0.14263 -0.01545 0.36975 4 1PZ 0.34143 0.15115 0.14478 -0.01123 -0.00769 5 2 C 1S -0.00714 0.08895 0.09920 -0.47076 0.02672 6 1PX 0.01920 -0.03850 -0.02245 0.13196 0.00498 7 1PY 0.00767 -0.02378 0.06793 0.03111 -0.04022 8 1PZ 0.00274 0.01453 -0.01957 -0.06235 -0.02917 9 3 C 1S 0.00716 -0.08898 0.09919 0.47086 -0.02664 10 1PX -0.01919 0.03849 -0.02254 -0.13196 -0.00503 11 1PY 0.00767 -0.02380 -0.06789 0.03113 -0.04028 12 1PZ -0.00277 -0.01452 -0.01958 0.06228 0.02916 13 4 C 1S 0.21335 -0.16692 0.39968 0.00834 -0.18660 14 1PX 0.23199 0.01929 -0.04597 0.01075 0.05102 15 1PY 0.03853 -0.11584 -0.14273 -0.01547 0.36976 16 1PZ -0.34142 -0.15121 0.14481 0.01118 0.00790 17 5 C 1S -0.35222 0.34025 -0.00615 0.07378 -0.15122 18 1PX 0.24863 0.13163 0.05834 0.04249 0.07853 19 1PY 0.03107 0.05522 0.03319 -0.00468 -0.28462 20 1PZ -0.17389 -0.15564 -0.08055 -0.07033 -0.10172 21 6 C 1S 0.35224 -0.34028 -0.00636 -0.07384 0.15153 22 1PX -0.24866 -0.13160 0.05828 -0.04253 -0.07874 23 1PY 0.03135 0.05536 -0.03315 -0.00468 -0.28429 24 1PZ 0.17397 0.15568 -0.08050 0.07037 0.10160 25 7 H 1S -0.00312 0.07166 -0.07822 -0.40773 -0.02338 26 8 H 1S 0.00312 -0.07164 -0.07821 0.40768 0.02330 27 9 H 1S 0.00438 -0.03593 -0.10353 0.25296 -0.01884 28 10 H 1S 0.14846 0.00148 -0.38437 0.00026 -0.43424 29 11 H 1S -0.20143 -0.31408 -0.32121 -0.00299 -0.02481 30 12 H 1S 0.20146 0.31421 -0.32117 0.00305 0.02457 31 13 H 1S -0.14856 -0.00137 -0.38452 -0.00022 0.43428 32 14 H 1S 0.04827 -0.39976 -0.05186 -0.11415 -0.11051 33 15 H 1S -0.04819 0.39982 -0.05172 0.11425 0.11008 34 16 H 1S -0.00443 0.03596 -0.10349 -0.25309 0.01877 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09249 -0.00117 0.10164 -0.31172 2 1PX 0.12669 -0.00462 -0.04619 0.02353 3 1PY 0.14333 0.02440 -0.01120 0.08962 4 1PZ -0.22878 -0.01044 0.05686 -0.17362 5 2 C 1S -0.04499 -0.10750 -0.35929 0.06485 6 1PX 0.00375 -0.16401 0.05212 0.01036 7 1PY -0.03319 0.00536 -0.27299 0.01624 8 1PZ 0.00742 0.45119 0.04754 0.00113 9 3 C 1S -0.04508 0.10767 -0.35914 -0.06471 10 1PX 0.00378 0.16400 0.05240 -0.01037 11 1PY 0.03316 0.00519 0.27291 0.01613 12 1PZ 0.00749 -0.45114 0.04744 -0.00114 13 4 C 1S 0.09228 0.00116 0.10179 0.31162 14 1PX 0.12655 0.00467 -0.04617 -0.02340 15 1PY -0.14312 0.02436 0.01131 0.08965 16 1PZ -0.22870 0.01040 0.05691 0.17356 17 5 C 1S -0.29828 -0.01266 0.01756 0.06275 18 1PX -0.06794 0.01028 0.03858 0.19793 19 1PY 0.24335 -0.02370 -0.01498 -0.05219 20 1PZ 0.12819 -0.01398 -0.02872 -0.26128 21 6 C 1S -0.29813 0.01264 0.01753 -0.06275 22 1PX -0.06821 -0.01033 0.03846 -0.19801 23 1PY -0.24355 -0.02371 0.01490 -0.05195 24 1PZ 0.12825 0.01400 -0.02856 0.26131 25 7 H 1S 0.04081 0.27097 0.33142 0.05588 26 8 H 1S 0.04078 -0.27118 0.33142 -0.05602 27 9 H 1S 0.04553 0.42626 0.37438 -0.05676 28 10 H 1S -0.19938 -0.02440 -0.06166 0.10422 29 11 H 1S 0.17204 0.01598 -0.12825 0.38443 30 12 H 1S 0.17201 -0.01593 -0.12840 -0.38431 31 13 H 1S -0.19894 0.02436 -0.06170 -0.10416 32 14 H 1S 0.39638 -0.01090 -0.05138 -0.28374 33 15 H 1S 0.39642 0.01094 -0.05120 0.28377 34 16 H 1S 0.04562 -0.42638 0.37412 0.05662 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03117 0.98520 3 1PY 0.03051 0.00298 1.08812 4 1PZ 0.03544 -0.02440 -0.04792 1.07116 5 2 C 1S 0.01371 -0.10898 -0.04820 -0.06667 1.11901 6 1PX 0.13450 -0.39988 -0.14890 -0.22196 -0.01109 7 1PY 0.01935 -0.08559 -0.01723 -0.04979 0.05838 8 1PZ 0.04801 -0.17378 -0.05787 -0.09423 -0.00607 9 3 C 1S -0.00427 -0.00869 0.00408 -0.01254 0.30558 10 1PX -0.03245 0.00869 0.00738 -0.01816 0.07416 11 1PY 0.00094 0.02249 0.01016 0.01456 0.49429 12 1PZ -0.01398 0.00303 0.00281 -0.00979 0.03032 13 4 C 1S -0.03375 0.04140 0.02944 0.01850 -0.00427 14 1PX 0.04135 -0.22930 -0.07213 -0.12791 -0.00869 15 1PY -0.02948 0.07239 0.02697 0.04465 -0.00408 16 1PZ 0.01849 -0.12797 -0.04453 -0.11508 -0.01254 17 5 C 1S -0.00276 -0.00241 0.01311 -0.00890 -0.00625 18 1PX -0.00709 0.00220 0.01876 -0.01477 0.03932 19 1PY -0.00748 -0.02565 0.01553 0.00070 -0.00581 20 1PZ -0.01580 -0.02079 0.00114 -0.01488 0.02948 21 6 C 1S 0.29854 0.33386 -0.25630 -0.27037 -0.00181 22 1PX -0.36395 0.19683 0.34404 0.51650 0.02102 23 1PY 0.23904 0.30651 -0.06686 -0.18103 0.00428 24 1PZ 0.25178 0.62758 -0.12803 0.07684 0.02367 25 7 H 1S 0.00897 -0.03442 -0.01417 -0.02080 -0.00971 26 8 H 1S -0.00044 -0.02490 -0.00039 -0.01252 0.55473 27 9 H 1S 0.00667 -0.01390 -0.00271 -0.01080 0.55445 28 10 H 1S 0.55287 -0.07243 0.80675 -0.10568 -0.00498 29 11 H 1S 0.55217 -0.24693 -0.30635 0.70773 0.00531 30 12 H 1S 0.00452 -0.00087 -0.01641 0.00242 -0.00851 31 13 H 1S 0.01343 -0.01323 -0.00995 -0.00218 0.00903 32 14 H 1S 0.03982 0.05910 -0.02671 -0.02001 0.00346 33 15 H 1S -0.01270 -0.01419 0.00703 0.02011 0.00421 34 16 H 1S 0.00881 -0.03340 -0.01339 -0.01841 -0.00744 6 7 8 9 10 6 1PX 1.02284 7 1PY -0.00964 1.02277 8 1PZ -0.03901 -0.00814 1.11572 9 3 C 1S 0.07377 -0.49436 0.03022 1.11900 10 1PX 0.66172 0.05120 0.22468 -0.01114 1.02285 11 1PY -0.05236 -0.64641 -0.02027 -0.05837 0.00965 12 1PZ 0.22475 0.01991 0.19351 -0.00608 -0.03902 13 4 C 1S -0.03245 -0.00090 -0.01398 0.01373 0.13452 14 1PX 0.00864 -0.02249 0.00303 -0.10898 -0.39963 15 1PY -0.00737 0.01019 -0.00281 0.04832 0.14926 16 1PZ -0.01817 -0.01454 -0.00979 -0.06670 -0.22195 17 5 C 1S -0.01330 -0.00012 -0.00548 -0.00181 -0.00221 18 1PX 0.21621 0.02921 0.08627 0.02101 -0.00771 19 1PY -0.02332 -0.00578 -0.01113 -0.00430 -0.00048 20 1PZ 0.17258 0.02454 0.06740 0.02367 -0.01323 21 6 C 1S -0.00221 -0.00068 0.00571 -0.00625 -0.01330 22 1PX -0.00767 0.02389 0.00272 0.03933 0.21614 23 1PY 0.00050 0.00597 0.00784 0.00577 0.02310 24 1PZ -0.01320 0.02096 0.00324 0.02948 0.17249 25 7 H 1S -0.01902 0.01501 -0.01896 0.55473 -0.38403 26 8 H 1S -0.38359 0.39870 0.59527 -0.00971 -0.01901 27 9 H 1S 0.14449 0.39655 -0.69507 -0.00745 -0.01684 28 10 H 1S -0.00256 0.00106 -0.00024 0.00903 -0.00543 29 11 H 1S 0.02224 -0.00136 0.01236 -0.00851 -0.05382 30 12 H 1S -0.05384 -0.00731 -0.01924 0.00531 0.02223 31 13 H 1S -0.00545 -0.01366 -0.00215 -0.00498 -0.00255 32 14 H 1S 0.00330 0.00007 0.00160 0.00421 0.02530 33 15 H 1S 0.02531 0.00141 0.00860 0.00346 0.00329 34 16 H 1S -0.01683 0.01203 0.00265 0.55444 0.14419 11 12 13 14 15 11 1PY 1.02275 12 1PZ 0.00816 1.11572 13 4 C 1S -0.01949 0.04805 1.12397 14 1PX 0.08597 -0.17380 -0.03120 0.98517 15 1PY -0.01745 0.05807 -0.03047 -0.00288 1.08814 16 1PZ 0.05001 -0.09427 0.03545 -0.02437 0.04794 17 5 C 1S 0.00068 0.00572 0.29853 0.33415 0.25590 18 1PX -0.02387 0.00273 -0.36422 0.19608 -0.34425 19 1PY 0.00600 -0.00785 -0.23863 -0.30673 -0.06613 20 1PZ -0.02095 0.00325 0.25177 0.62774 0.12737 21 6 C 1S 0.00013 -0.00548 -0.00277 -0.00242 -0.01311 22 1PX -0.02942 0.08628 -0.00708 0.00221 -0.01875 23 1PY -0.00578 0.01105 0.00748 0.02566 0.01552 24 1PZ -0.02470 0.06739 -0.01580 -0.02079 -0.00112 25 7 H 1S -0.39850 0.59512 -0.00043 -0.02491 0.00041 26 8 H 1S -0.01500 -0.01896 0.00896 -0.03437 0.01419 27 9 H 1S -0.01202 0.00264 0.00882 -0.03340 0.01343 28 10 H 1S 0.01366 -0.00214 0.01343 -0.01321 0.00996 29 11 H 1S 0.00737 -0.01924 0.00452 -0.00085 0.01640 30 12 H 1S 0.00134 0.01234 0.55216 -0.24659 0.30670 31 13 H 1S -0.00106 -0.00025 0.55287 -0.07325 -0.80669 32 14 H 1S -0.00143 0.00861 -0.01270 -0.01420 -0.00701 33 15 H 1S -0.00007 0.00161 0.03982 0.05913 0.02664 34 16 H 1S -0.39651 -0.69516 0.00666 -0.01388 0.00272 16 17 18 19 20 16 1PZ 1.07114 17 5 C 1S -0.27038 1.10057 18 1PX 0.51671 0.05277 1.00953 19 1PY 0.18050 -0.02902 -0.02694 0.99311 20 1PZ 0.07681 -0.03461 -0.00521 0.02305 1.05071 21 6 C 1S -0.00890 0.28490 0.01684 0.48756 0.03086 22 1PX -0.01476 0.01633 0.36979 0.01307 0.24241 23 1PY -0.00068 -0.48757 -0.01412 -0.64804 -0.01661 24 1PZ -0.01487 0.03091 0.24242 0.01645 0.31144 25 7 H 1S -0.01253 0.00802 0.03162 -0.00797 0.03354 26 8 H 1S -0.02079 0.00203 -0.00865 0.00212 -0.00719 27 9 H 1S -0.01842 0.00161 -0.00247 -0.00098 -0.00103 28 10 H 1S -0.00218 0.04892 0.00312 0.06705 0.00971 29 11 H 1S 0.00242 -0.01653 -0.03883 -0.01706 -0.03439 30 12 H 1S 0.70771 0.00167 0.02993 0.00605 0.00069 31 13 H 1S -0.10557 -0.01343 0.01604 0.00251 -0.00266 32 14 H 1S 0.02011 0.56720 0.42529 -0.38032 -0.56412 33 15 H 1S -0.02001 -0.01954 -0.00767 -0.01995 -0.01000 34 16 H 1S -0.01079 0.00072 0.02822 -0.00430 0.02077 21 22 23 24 25 21 6 C 1S 1.10056 22 1PX 0.05279 1.00958 23 1PY 0.02896 0.02692 0.99305 24 1PZ -0.03462 -0.00525 -0.02304 1.05069 25 7 H 1S 0.00204 -0.00865 -0.00211 -0.00719 0.86255 26 8 H 1S 0.00801 0.03160 0.00793 0.03351 -0.02606 27 9 H 1S 0.00072 0.02824 0.00428 0.02079 0.07692 28 10 H 1S -0.01343 0.01603 -0.00253 -0.00267 -0.00197 29 11 H 1S 0.00167 0.02993 -0.00608 0.00068 0.00585 30 12 H 1S -0.01653 -0.03880 0.01710 -0.03439 0.00608 31 13 H 1S 0.04892 0.00305 -0.06705 0.00971 0.00681 32 14 H 1S -0.01954 -0.00765 0.01995 -0.01001 0.00015 33 15 H 1S 0.56720 0.42568 0.37981 -0.56417 0.00247 34 16 H 1S 0.00161 -0.00247 0.00099 -0.00104 -0.01059 26 27 28 29 30 26 8 H 1S 0.86255 27 9 H 1S -0.01059 0.85614 28 10 H 1S 0.00681 0.00619 0.86534 29 11 H 1S 0.00610 0.00104 -0.00634 0.85079 30 12 H 1S 0.00585 0.00253 0.00060 0.04883 0.85080 31 13 H 1S -0.00197 -0.00233 0.00219 0.00060 -0.00635 32 14 H 1S 0.00247 0.00308 -0.01274 0.00759 0.07758 33 15 H 1S 0.00015 0.00669 -0.01991 0.07759 0.00759 34 16 H 1S 0.07692 -0.02616 -0.00233 0.00253 0.00106 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S -0.01991 0.86250 33 15 H 1S -0.01274 -0.01510 0.86250 34 16 H 1S 0.00619 0.00670 0.00308 0.85615 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98520 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07116 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11901 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.02284 7 1PY 0.00000 1.02277 8 1PZ 0.00000 0.00000 1.11572 9 3 C 1S 0.00000 0.00000 0.00000 1.11900 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02275 12 1PZ 0.00000 1.11572 13 4 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98517 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08814 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07114 17 5 C 1S 0.00000 1.10057 18 1PX 0.00000 0.00000 1.00953 19 1PY 0.00000 0.00000 0.00000 0.99311 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05071 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10056 22 1PX 0.00000 1.00958 23 1PY 0.00000 0.00000 0.99305 24 1PZ 0.00000 0.00000 0.00000 1.05069 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86255 27 9 H 1S 0.00000 0.85614 28 10 H 1S 0.00000 0.00000 0.86534 29 11 H 1S 0.00000 0.00000 0.00000 0.85079 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S 0.00000 0.86250 33 15 H 1S 0.00000 0.00000 0.86250 34 16 H 1S 0.00000 0.00000 0.00000 0.85615 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98520 3 1PY 1.08812 4 1PZ 1.07116 5 2 C 1S 1.11901 6 1PX 1.02284 7 1PY 1.02277 8 1PZ 1.11572 9 3 C 1S 1.11900 10 1PX 1.02285 11 1PY 1.02275 12 1PZ 1.11572 13 4 C 1S 1.12397 14 1PX 0.98517 15 1PY 1.08814 16 1PZ 1.07114 17 5 C 1S 1.10057 18 1PX 1.00953 19 1PY 0.99311 20 1PZ 1.05071 21 6 C 1S 1.10056 22 1PX 1.00958 23 1PY 0.99305 24 1PZ 1.05069 25 7 H 1S 0.86255 26 8 H 1S 0.86255 27 9 H 1S 0.85614 28 10 H 1S 0.86534 29 11 H 1S 0.85079 30 12 H 1S 0.85080 31 13 H 1S 0.86534 32 14 H 1S 0.86250 33 15 H 1S 0.86250 34 16 H 1S 0.85615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268465 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280341 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280321 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268424 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153920 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153884 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862548 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862553 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856141 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865337 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850792 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850796 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865340 0.000000 0.000000 0.000000 14 H 0.000000 0.862495 0.000000 0.000000 15 H 0.000000 0.000000 0.862498 0.000000 16 H 0.000000 0.000000 0.000000 0.856145 Mulliken charges: 1 1 C -0.268465 2 C -0.280341 3 C -0.280321 4 C -0.268424 5 C -0.153920 6 C -0.153884 7 H 0.137452 8 H 0.137447 9 H 0.143859 10 H 0.134663 11 H 0.149208 12 H 0.149204 13 H 0.134660 14 H 0.137505 15 H 0.137502 16 H 0.143855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015406 2 C 0.000965 3 C 0.000986 4 C 0.015440 5 C -0.016415 6 C -0.016382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= 0.0001 Z= 0.1478 Tot= 0.5518 N-N= 1.440471614562D+02 E-N=-2.461442748986D+02 KE=-2.102707161571D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057662 -1.075208 2 O -0.952669 -0.971434 3 O -0.926218 -0.941261 4 O -0.805963 -0.818324 5 O -0.751845 -0.777570 6 O -0.656494 -0.680203 7 O -0.619264 -0.613090 8 O -0.588256 -0.586489 9 O -0.530477 -0.499586 10 O -0.512346 -0.489808 11 O -0.501748 -0.505152 12 O -0.462290 -0.453823 13 O -0.461049 -0.480587 14 O -0.440218 -0.447708 15 O -0.429249 -0.457708 16 O -0.327548 -0.360858 17 O -0.325332 -0.354729 18 V 0.017320 -0.260070 19 V 0.030667 -0.254563 20 V 0.098259 -0.218328 21 V 0.184945 -0.168040 22 V 0.193658 -0.188137 23 V 0.209701 -0.151705 24 V 0.210097 -0.237065 25 V 0.216293 -0.211593 26 V 0.218227 -0.178889 27 V 0.224917 -0.243706 28 V 0.229012 -0.244548 29 V 0.234956 -0.245858 30 V 0.238251 -0.189017 31 V 0.239728 -0.207081 32 V 0.244455 -0.201745 33 V 0.244616 -0.228607 34 V 0.249276 -0.209639 Total kinetic energy from orbitals=-2.102707161571D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C6H10|NU414|20-Jan-2017|0| |# opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=ul trafine pop=full||Title Card Required||0,1|C,0.1071415979,1.4504359073 ,-0.5310685325|C,1.6045913154,0.1734029994,0.2431339769|C,1.1460509425 ,-1.1298688024,0.2643048867|C,-0.8285294955,-1.2099926783,-0.488246456 7|C,-1.4213438876,-0.2417909456,0.2959180581|C,-0.9531958433,1.0892347 987,0.2745030674|H,1.4551626573,-1.8405051189,-0.4919364733|H,2.282635 3573,0.5118657501,-0.5302613744|H,1.638309226,0.7618556854,1.152080846 6|H,0.5701545478,2.4238774774,-0.438458724|H,0.27701713,0.9828992771,- 1.4959438226|H,-0.4131956308,-0.9794853294,-1.4643673198|H,-1.07576342 09,-2.2558373883,-0.3632034408|H,-2.1419718985,-0.5244214305,1.0628542 327|H,-1.3305866396,1.782475069,1.0257525926|H,0.8131620421,-1.5832312 709,1.190188483||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD= 6.762e-009|RMSF=2.117e-006|Dipole=0.1969936,-0.0703007,-0.0581597|PG=C 01 [X(C6H10)]||@ CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 20 14:02:11 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nu414\Desktop\TranStates Lab\task 1\TScyclojmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1071415979,1.4504359073,-0.5310685325 C,0,1.6045913154,0.1734029994,0.2431339769 C,0,1.1460509425,-1.1298688024,0.2643048867 C,0,-0.8285294955,-1.2099926783,-0.4882464567 C,0,-1.4213438876,-0.2417909456,0.2959180581 C,0,-0.9531958433,1.0892347987,0.2745030674 H,0,1.4551626573,-1.8405051189,-0.4919364733 H,0,2.2826353573,0.5118657501,-0.5302613744 H,0,1.638309226,0.7618556854,1.1520808466 H,0,0.5701545478,2.4238774774,-0.438458724 H,0,0.27701713,0.9828992771,-1.4959438226 H,0,-0.4131956308,-0.9794853294,-1.4643673198 H,0,-1.0757634209,-2.2558373883,-0.3632034408 H,0,-2.1419718985,-0.5244214305,1.0628542327 H,0,-1.3305866396,1.782475069,1.0257525926 H,0,0.8131620421,-1.5832312709,1.190188483 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1148 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3798 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0819 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0856 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3817 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0833 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1146 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0828 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.0833 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3798 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0856 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0819 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4111 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.0897 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.0897 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 99.9235 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 102.0604 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 87.3928 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 120.9603 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 121.7663 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 113.367 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.8879 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 89.6083 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 90.0682 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 120.9027 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 120.6514 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 114.2051 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.8866 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 120.9029 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 120.6497 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 89.6076 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 90.0784 calculate D2E/DX2 analytically ! ! A18 A(7,3,16) 114.2033 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 99.9243 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 87.4034 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 102.0564 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 121.7636 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 120.9607 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 113.3665 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 120.712 calculate D2E/DX2 analytically ! ! A26 A(4,5,14) 120.1416 calculate D2E/DX2 analytically ! ! A27 A(6,5,14) 118.342 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 120.7133 calculate D2E/DX2 analytically ! ! A29 A(1,6,15) 120.1413 calculate D2E/DX2 analytically ! ! A30 A(5,6,15) 118.3413 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 52.0599 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 174.9954 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -70.7994 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 176.9096 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -60.1549 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) 54.0503 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -69.7457 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) 53.1898 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 167.395 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -59.6241 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,15) 109.9369 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,5) -170.2531 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,15) -0.6921 calculate D2E/DX2 analytically ! ! D14 D(11,1,6,5) 33.4722 calculate D2E/DX2 analytically ! ! D15 D(11,1,6,15) -156.9667 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.0143 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) 102.0211 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,16) -102.4624 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -101.9942 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,7) 0.0126 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,16) 155.5291 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,4) 102.4798 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,7) -155.5134 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,16) 0.0031 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -52.0853 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,12) 69.7194 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) -176.9343 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,5) -175.0204 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,12) -53.2156 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,13) 60.1307 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,5) 70.7763 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,12) -167.419 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,13) -54.0727 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 59.6319 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,14) -109.9275 calculate D2E/DX2 analytically ! ! D36 D(12,4,5,6) -33.4771 calculate D2E/DX2 analytically ! ! D37 D(12,4,5,14) 156.9635 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 170.2567 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,14) 0.6973 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) 0.0023 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,15) -169.7427 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,1) 169.7457 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,15) 0.0007 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 0.107142 1.450436 -0.531069 2 6 0 1.604591 0.173403 0.243134 3 6 0 1.146051 -1.129869 0.264305 4 6 0 -0.828529 -1.209993 -0.488246 5 6 0 -1.421344 -0.241791 0.295918 6 6 0 -0.953196 1.089235 0.274503 7 1 0 1.455163 -1.840505 -0.491936 8 1 0 2.282635 0.511866 -0.530261 9 1 0 1.638309 0.761856 1.152081 10 1 0 0.570155 2.423877 -0.438459 11 1 0 0.277017 0.982899 -1.495944 12 1 0 -0.413196 -0.979485 -1.464367 13 1 0 -1.075763 -2.255837 -0.363203 14 1 0 -2.141972 -0.524421 1.062854 15 1 0 -1.330587 1.782475 1.025753 16 1 0 0.813162 -1.583231 1.190188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114842 0.000000 3 C 2.893082 1.381747 0.000000 4 C 2.820495 2.892884 2.114644 0.000000 5 C 2.425656 3.054743 2.716836 1.379767 0.000000 6 C 1.379756 2.716985 3.054728 2.425650 1.411117 7 H 3.556541 2.149066 1.082800 2.369137 3.383917 8 H 2.369322 1.082793 2.149058 3.556109 3.869113 9 H 2.377311 1.083327 2.146878 3.558673 3.331936 10 H 1.081918 2.568903 3.668058 3.894073 3.407516 11 H 1.085556 2.332837 2.884005 2.654517 2.755915 12 H 2.654490 2.883778 2.332846 1.085563 2.158509 13 H 3.894086 3.667854 2.568663 1.081920 2.147149 14 H 3.391042 3.898158 3.437345 2.145006 1.089668 15 H 2.144995 3.437568 3.898113 3.391035 2.153729 16 H 3.558697 2.146867 1.083334 2.377310 2.755394 6 7 8 9 10 6 C 0.000000 7 H 3.869237 0.000000 8 H 3.384022 2.493958 0.000000 9 H 2.755579 3.083605 1.818771 0.000000 10 H 2.147133 4.355578 2.568425 2.536353 0.000000 11 H 2.158521 3.219887 2.275285 2.985634 1.811249 12 H 2.755880 2.275465 3.219346 3.753231 3.688136 13 H 3.407521 2.568007 4.355104 4.332291 4.961294 14 H 2.153735 4.133863 4.815502 3.994120 4.278088 15 H 1.089670 4.815575 4.134126 3.141968 2.483572 16 H 3.331753 1.818763 3.083623 2.486313 4.332259 11 12 13 14 15 11 H 0.000000 12 H 2.080467 0.000000 13 H 3.688161 1.811252 0.000000 14 H 3.830270 3.095577 2.483595 0.000000 15 H 3.095588 3.830239 4.278096 2.445709 0.000000 16 H 3.753370 2.985821 2.536428 3.141673 3.993830 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 0.380409 1.410124 0.509673 2 6 0 -1.456182 0.691538 -0.253952 3 6 0 -1.456760 -0.690209 -0.254088 4 6 0 0.378881 -1.410371 0.509789 5 6 0 1.259852 -0.706191 -0.285057 6 6 0 1.260591 0.704925 -0.285124 7 1 0 -1.984559 -1.246172 0.510627 8 1 0 -1.983344 1.247786 0.510985 9 1 0 -1.292311 1.243854 -1.171389 10 1 0 0.267187 2.480573 0.400738 11 1 0 0.064684 1.040335 1.480243 12 1 0 0.063598 -1.040132 1.480339 13 1 0 0.264560 -2.480721 0.401011 14 1 0 1.845730 -1.223836 -1.044113 15 1 0 1.847007 1.221873 -1.044243 16 1 0 -1.293298 -1.242459 -1.171647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991574 3.8661940 2.4556707 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.718869538494 2.664748559344 0.963142839789 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.751785379884 1.306817344725 -0.479900046356 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 C3 Shell 3 SP 6 bf 9 - 12 -2.752878358880 -1.304305895983 -0.480156974783 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 C4 Shell 4 SP 6 bf 13 - 16 0.715981609851 -2.665214546451 0.963361236686 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 C5 Shell 5 SP 6 bf 17 - 20 2.380775250422 -1.334508288827 -0.538678856378 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 C6 Shell 6 SP 6 bf 21 - 24 2.382171777704 1.332115704143 -0.538805597991 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -3.750272273381 -2.354924118130 0.964944977717 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 H8 Shell 8 S 6 bf 26 - 26 -3.747977878024 2.357973664716 0.965622073641 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 27 - 27 -2.442113335292 2.350544162913 -2.213604656535 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 28 - 28 0.504909320739 4.687602841707 0.757284946474 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 H11 Shell 11 S 6 bf 29 - 29 0.122235858892 1.965948934176 2.797254696728 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 H12 Shell 12 S 6 bf 30 - 30 0.120182846611 -1.965563900221 2.797434931819 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 31 - 31 0.499945506149 -4.687883209493 0.757800286674 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 H14 Shell 14 S 6 bf 32 - 32 3.487924592480 -2.312714745348 -1.973087625197 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 3.490337541600 2.309005414993 -1.973334202665 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 -2.443978806018 -2.347906307020 -2.214091034454 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 144.0471614562 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: "\\icnas1.cc.ic.ac.uk\nu414\Desktop\TranStates Lab\task 1\TScyclojmol.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) = 0.112860182114 A.U. after 2 cycles NFock= 1 Conv=0.38D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-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=4.75D-09 Max=5.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34934 -0.08944 -0.47057 0.36868 -0.04134 2 1PX 0.04142 -0.11781 -0.05600 -0.05844 -0.16476 3 1PY -0.09848 0.03989 -0.01109 0.08498 0.02315 4 1PZ -0.05784 0.03549 0.05756 0.12102 0.05071 5 2 C 1S 0.27703 0.50615 -0.11949 -0.12802 0.40900 6 1PX 0.04590 -0.04491 -0.03284 0.05741 -0.03682 7 1PY -0.06288 -0.14402 -0.08511 0.08311 0.27845 8 1PZ 0.01255 -0.00511 -0.01092 0.06220 -0.00316 9 3 C 1S 0.27706 0.50620 0.11922 -0.12800 -0.40900 10 1PX 0.04596 -0.04478 0.03280 0.05734 0.03707 11 1PY 0.06283 0.14402 -0.08523 -0.08319 0.27842 12 1PZ 0.01257 -0.00508 0.01093 0.06220 0.00323 13 4 C 1S 0.34938 -0.08921 0.47059 0.36867 0.04135 14 1PX 0.04152 -0.11785 0.05604 -0.05853 0.16480 15 1PY 0.09843 -0.03976 -0.01116 -0.08491 0.02301 16 1PZ -0.05786 0.03546 -0.05758 0.12104 -0.05066 17 5 C 1S 0.42077 -0.30396 0.28789 -0.26963 0.18320 18 1PX -0.08915 -0.01590 -0.08322 -0.14999 0.01596 19 1PY 0.06855 -0.06948 -0.20459 -0.20385 -0.12114 20 1PZ 0.05900 -0.01160 0.06471 0.17739 0.00873 21 6 C 1S 0.42076 -0.30409 -0.28778 -0.26961 -0.18320 22 1PX -0.08921 -0.01579 0.08301 -0.14978 -0.01609 23 1PY -0.06846 0.06940 -0.20472 0.20404 -0.12114 24 1PZ 0.05900 -0.01164 -0.06469 0.17738 -0.00869 25 7 H 1S 0.11321 0.21070 0.07928 -0.01903 -0.28971 26 8 H 1S 0.11320 0.21066 -0.07938 -0.01904 0.28971 27 9 H 1S 0.11892 0.19661 -0.08213 -0.05942 0.27196 28 10 H 1S 0.12144 -0.01634 -0.22680 0.21652 0.00735 29 11 H 1S 0.16152 -0.00780 -0.17525 0.23629 0.03399 30 12 H 1S 0.16154 -0.00772 0.17523 0.23629 -0.03393 31 13 H 1S 0.12146 -0.01623 0.22681 0.21652 -0.00737 32 14 H 1S 0.13872 -0.12360 0.13521 -0.18306 0.11910 33 15 H 1S 0.13871 -0.12366 -0.13516 -0.18306 -0.11912 34 16 H 1S 0.11893 0.19664 0.08202 -0.05942 -0.27195 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51235 1 1 C 1S -0.23982 -0.06008 -0.00920 -0.00423 -0.02876 2 1PX 0.14983 -0.01565 -0.08305 -0.24088 0.00976 3 1PY -0.11929 -0.34619 0.09877 0.04828 -0.04934 4 1PZ -0.25299 0.15541 0.15884 0.30682 -0.14779 5 2 C 1S 0.14379 -0.01038 -0.00306 -0.02075 -0.02206 6 1PX -0.03181 0.00556 -0.20016 0.10992 -0.11545 7 1PY 0.09367 -0.09577 0.04469 0.19079 0.56143 8 1PZ -0.04964 0.13628 0.42619 -0.22202 0.03000 9 3 C 1S -0.14380 -0.01030 -0.00304 -0.02074 -0.02209 10 1PX 0.03186 0.00562 -0.20024 0.10976 -0.11594 11 1PY 0.09366 0.09569 -0.04463 -0.19084 -0.56133 12 1PZ 0.04979 0.13626 0.42616 -0.22203 0.02984 13 4 C 1S 0.23980 -0.06013 -0.00925 -0.00422 -0.02881 14 1PX -0.14996 -0.01528 -0.08317 -0.24092 0.00973 15 1PY -0.11905 0.34626 -0.09868 -0.04803 0.04876 16 1PZ 0.25306 0.15532 0.15879 0.30682 -0.14796 17 5 C 1S -0.28060 -0.00135 0.02508 -0.01991 0.01973 18 1PX -0.07036 -0.13005 0.20768 0.18662 -0.14019 19 1PY 0.16670 0.29730 0.03788 0.28601 0.05537 20 1PZ 0.11742 0.23163 -0.13235 -0.16012 0.07075 21 6 C 1S 0.28061 -0.00139 0.02504 -0.01988 0.01982 22 1PX 0.07054 -0.13038 0.20761 0.18632 -0.14038 23 1PY 0.16656 -0.29716 -0.03814 -0.28621 -0.05521 24 1PZ -0.11740 0.23169 -0.13230 -0.16011 0.07095 25 7 H 1S -0.07763 0.02118 0.28217 -0.07454 0.25519 26 8 H 1S 0.07768 0.02116 0.28216 -0.07457 0.25522 27 9 H 1S 0.12470 -0.11917 -0.24209 0.19875 0.17006 28 10 H 1S -0.18744 -0.26312 0.05772 0.03524 -0.03409 29 11 H 1S -0.24391 0.14808 0.10466 0.23686 -0.10518 30 12 H 1S 0.24394 0.14804 0.10460 0.23685 -0.10542 31 13 H 1S 0.18740 -0.26316 0.05771 0.03528 -0.03370 32 14 H 1S -0.25963 -0.24389 0.13834 0.04719 -0.10219 33 15 H 1S 0.25960 -0.24394 0.13827 0.04723 -0.10229 34 16 H 1S -0.12478 -0.11910 -0.24208 0.19874 0.17006 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.05075 -0.00685 -0.05270 -0.00573 -0.01050 2 1PX -0.08728 0.31321 -0.11283 -0.07436 -0.10603 3 1PY 0.48470 -0.04649 -0.01155 -0.32983 -0.05697 4 1PZ -0.11772 0.22532 0.29546 0.03720 0.23676 5 2 C 1S -0.02238 0.01005 -0.00106 -0.00358 -0.00034 6 1PX 0.00020 -0.30281 -0.12004 0.16847 0.15856 7 1PY -0.00322 0.03436 -0.00170 0.10856 -0.00099 8 1PZ -0.04542 -0.19037 0.26923 0.04939 -0.37578 9 3 C 1S 0.02235 0.01005 0.00112 -0.00357 0.00033 10 1PX -0.00035 -0.30364 0.11826 0.16845 -0.15849 11 1PY -0.00385 -0.03406 -0.00198 -0.10872 -0.00094 12 1PZ 0.04549 -0.18870 -0.27038 0.04922 0.37581 13 4 C 1S 0.05072 -0.00718 0.05266 -0.00575 0.01051 14 1PX 0.08775 0.31260 0.11480 -0.07418 0.10589 15 1PY 0.48466 0.04627 -0.01130 0.32998 -0.05684 16 1PZ 0.11751 0.22722 -0.29400 0.03745 -0.23674 17 5 C 1S 0.06367 0.02329 -0.06552 -0.04695 -0.02029 18 1PX -0.14286 0.28533 -0.25025 -0.04251 -0.14719 19 1PY 0.00420 -0.18510 0.02487 -0.38704 -0.00544 20 1PZ 0.20137 0.27552 0.20753 -0.19855 0.13747 21 6 C 1S -0.06365 0.02287 0.06564 -0.04699 0.02027 22 1PX 0.14270 0.28395 0.25209 -0.04231 0.14711 23 1PY 0.00392 0.18466 0.02594 0.38706 -0.00532 24 1PZ -0.20134 0.27675 -0.20586 -0.19839 -0.13763 25 7 H 1S 0.03512 0.02569 -0.20535 0.00877 0.28240 26 8 H 1S -0.03482 0.02434 0.20550 0.00890 -0.28241 27 9 H 1S 0.02455 0.09233 -0.19948 0.03124 0.27943 28 10 H 1S 0.34734 -0.08481 -0.05413 -0.26964 -0.06267 29 11 H 1S -0.18673 0.09064 0.20080 0.15837 0.18456 30 12 H 1S 0.18663 0.09193 -0.20016 0.15859 -0.18445 31 13 H 1S -0.34735 -0.08516 0.05349 -0.26972 0.06245 32 14 H 1S -0.12702 0.05535 -0.27240 0.22258 -0.16181 33 15 H 1S 0.12691 0.05365 0.27284 0.22235 0.16197 34 16 H 1S -0.02437 0.09108 0.20006 0.03137 -0.27946 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.05775 -0.04415 -0.08128 0.01815 -0.04923 2 1PX 0.46830 0.03271 0.47989 0.03062 0.34798 3 1PY 0.16009 0.03736 0.14450 -0.00632 0.09805 4 1PZ 0.26416 -0.04395 0.28362 0.02176 0.17987 5 2 C 1S 0.02597 0.07496 0.04540 -0.07005 0.05846 6 1PX -0.21533 0.47859 0.21452 -0.48706 0.34848 7 1PY 0.02337 0.09964 0.04209 -0.07001 0.05613 8 1PZ -0.10793 0.18635 0.09099 -0.19692 0.14643 9 3 C 1S -0.02515 0.07526 0.04530 0.07015 -0.05849 10 1PX 0.22055 0.47605 0.21366 0.48729 -0.34848 11 1PY 0.02205 -0.10034 -0.04219 -0.07055 0.05648 12 1PZ 0.10994 0.18521 0.09070 0.19709 -0.14650 13 4 C 1S 0.05728 -0.04479 -0.08127 -0.01827 0.04925 14 1PX -0.46768 0.03778 0.47973 -0.02988 -0.34796 15 1PY 0.16011 -0.03914 -0.14494 -0.00651 0.09841 16 1PZ -0.26461 -0.04104 0.28364 -0.02131 -0.17993 17 5 C 1S 0.00052 0.00637 -0.00426 0.01677 0.05369 18 1PX -0.20469 0.34292 -0.22913 0.34346 0.30370 19 1PY 0.03527 -0.02220 0.04748 -0.00942 -0.00304 20 1PZ -0.25248 0.29802 -0.20924 0.29234 0.29854 21 6 C 1S -0.00045 0.00637 -0.00424 -0.01678 -0.05368 22 1PX 0.20852 0.34065 -0.22871 -0.34380 -0.30370 23 1PY 0.03530 0.02148 -0.04724 -0.00915 -0.00273 24 1PZ 0.25577 0.29520 -0.20884 -0.29264 -0.29851 25 7 H 1S -0.05215 0.01039 0.04860 -0.04303 -0.00080 26 8 H 1S 0.05222 0.00979 0.04850 0.04307 0.00080 27 9 H 1S 0.07580 0.02311 0.04272 0.03131 -0.00196 28 10 H 1S 0.04137 0.00850 0.00708 0.00185 -0.02130 29 11 H 1S -0.00717 -0.09700 0.01197 0.07275 0.01733 30 12 H 1S 0.00609 -0.09708 0.01208 -0.07274 -0.01733 31 13 H 1S -0.04127 0.00893 0.00708 -0.00186 0.02130 32 14 H 1S 0.05369 -0.00694 -0.03354 -0.01100 -0.00100 33 15 H 1S -0.05378 -0.00636 -0.03356 0.01095 0.00101 34 16 H 1S -0.07552 0.02390 0.04276 -0.03123 0.00194 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.03953 -0.14399 0.02927 -0.01860 -0.14538 2 1PX -0.12990 -0.22014 0.00110 -0.00917 -0.10916 3 1PY 0.22594 0.08940 0.00182 0.03998 0.40403 4 1PZ 0.02696 0.31189 0.00555 -0.01831 -0.07995 5 2 C 1S -0.01087 0.00309 -0.20509 -0.02537 -0.01623 6 1PX -0.00023 0.01141 -0.06827 0.17195 -0.00049 7 1PY 0.02357 0.00189 0.62756 -0.01993 -0.01617 8 1PZ -0.00050 -0.00454 -0.02506 -0.39935 0.04768 9 3 C 1S 0.01087 0.00309 0.20518 -0.02448 -0.01617 10 1PX 0.00025 0.01144 0.06804 0.17239 -0.00049 11 1PY 0.02358 -0.00183 0.62742 0.02267 0.01623 12 1PZ 0.00049 -0.00453 0.02698 -0.39927 0.04771 13 4 C 1S 0.03956 -0.14401 -0.02915 -0.01874 -0.14541 14 1PX 0.13019 -0.22025 -0.00103 -0.00923 -0.10963 15 1PY 0.22584 -0.08908 0.00205 -0.03996 -0.40395 16 1PZ -0.02705 0.31195 -0.00548 -0.01829 -0.07986 17 5 C 1S 0.14342 0.07217 -0.00629 0.02408 0.24203 18 1PX 0.05747 -0.29672 0.00662 -0.00118 -0.07242 19 1PY 0.56922 -0.06203 -0.03697 -0.01733 -0.15063 20 1PZ -0.04743 0.29520 0.00631 0.00460 0.06976 21 6 C 1S -0.14345 0.07209 0.00616 0.02410 0.24195 22 1PX -0.05680 -0.29661 -0.00661 -0.00117 -0.07220 23 1PY 0.56926 0.06248 -0.03705 0.01714 0.15077 24 1PZ 0.04731 0.29519 -0.00637 0.00456 0.06970 25 7 H 1S 0.00909 0.00539 0.16458 0.41282 -0.02798 26 8 H 1S -0.00907 0.00536 -0.16640 0.41201 -0.02796 27 9 H 1S -0.00329 -0.00748 -0.16585 -0.36608 0.06333 28 10 H 1S -0.24690 0.04554 -0.02650 -0.02829 -0.29821 29 11 H 1S 0.07521 -0.20588 -0.01965 0.03859 0.28608 30 12 H 1S -0.07518 -0.20593 0.01945 0.03866 0.28606 31 13 H 1S 0.24692 0.04562 0.02667 -0.02817 -0.29820 32 14 H 1S 0.11072 0.31076 -0.01447 -0.02080 -0.16607 33 15 H 1S -0.11078 0.31075 0.01454 -0.02073 -0.16609 34 16 H 1S 0.00328 -0.00746 0.16751 -0.36538 0.06334 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.21336 0.16679 0.39965 -0.00838 0.18663 2 1PX -0.23198 -0.01939 -0.04581 -0.01071 -0.05078 3 1PY 0.03894 -0.11583 0.14263 -0.01545 0.36975 4 1PZ 0.34143 0.15115 0.14478 -0.01123 -0.00769 5 2 C 1S -0.00714 0.08895 0.09920 -0.47076 0.02672 6 1PX 0.01920 -0.03850 -0.02245 0.13196 0.00498 7 1PY 0.00767 -0.02378 0.06793 0.03111 -0.04022 8 1PZ 0.00274 0.01453 -0.01957 -0.06235 -0.02917 9 3 C 1S 0.00716 -0.08898 0.09919 0.47086 -0.02664 10 1PX -0.01919 0.03849 -0.02254 -0.13196 -0.00503 11 1PY 0.00767 -0.02380 -0.06789 0.03113 -0.04028 12 1PZ -0.00277 -0.01452 -0.01958 0.06228 0.02916 13 4 C 1S 0.21335 -0.16692 0.39968 0.00834 -0.18660 14 1PX 0.23199 0.01929 -0.04597 0.01075 0.05102 15 1PY 0.03853 -0.11584 -0.14273 -0.01547 0.36976 16 1PZ -0.34142 -0.15121 0.14481 0.01118 0.00790 17 5 C 1S -0.35222 0.34025 -0.00615 0.07378 -0.15122 18 1PX 0.24863 0.13163 0.05834 0.04249 0.07853 19 1PY 0.03107 0.05522 0.03319 -0.00468 -0.28462 20 1PZ -0.17389 -0.15564 -0.08055 -0.07033 -0.10172 21 6 C 1S 0.35224 -0.34028 -0.00636 -0.07384 0.15153 22 1PX -0.24866 -0.13160 0.05828 -0.04253 -0.07874 23 1PY 0.03135 0.05536 -0.03315 -0.00468 -0.28429 24 1PZ 0.17397 0.15568 -0.08050 0.07037 0.10160 25 7 H 1S -0.00312 0.07166 -0.07822 -0.40773 -0.02338 26 8 H 1S 0.00312 -0.07164 -0.07821 0.40768 0.02330 27 9 H 1S 0.00438 -0.03593 -0.10353 0.25296 -0.01884 28 10 H 1S 0.14846 0.00148 -0.38437 0.00026 -0.43424 29 11 H 1S -0.20143 -0.31408 -0.32121 -0.00299 -0.02481 30 12 H 1S 0.20146 0.31421 -0.32117 0.00305 0.02457 31 13 H 1S -0.14856 -0.00137 -0.38452 -0.00022 0.43428 32 14 H 1S 0.04827 -0.39976 -0.05186 -0.11415 -0.11051 33 15 H 1S -0.04819 0.39982 -0.05172 0.11425 0.11008 34 16 H 1S -0.00443 0.03596 -0.10349 -0.25309 0.01877 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09249 -0.00117 0.10164 -0.31172 2 1PX 0.12669 -0.00462 -0.04619 0.02353 3 1PY 0.14333 0.02440 -0.01120 0.08962 4 1PZ -0.22878 -0.01044 0.05686 -0.17362 5 2 C 1S -0.04499 -0.10750 -0.35929 0.06485 6 1PX 0.00375 -0.16401 0.05212 0.01036 7 1PY -0.03319 0.00536 -0.27299 0.01624 8 1PZ 0.00742 0.45119 0.04754 0.00113 9 3 C 1S -0.04508 0.10767 -0.35914 -0.06471 10 1PX 0.00378 0.16400 0.05240 -0.01037 11 1PY 0.03316 0.00519 0.27291 0.01613 12 1PZ 0.00749 -0.45114 0.04744 -0.00114 13 4 C 1S 0.09228 0.00116 0.10179 0.31162 14 1PX 0.12655 0.00467 -0.04617 -0.02340 15 1PY -0.14312 0.02436 0.01131 0.08965 16 1PZ -0.22870 0.01040 0.05691 0.17356 17 5 C 1S -0.29828 -0.01266 0.01756 0.06275 18 1PX -0.06794 0.01028 0.03858 0.19793 19 1PY 0.24335 -0.02370 -0.01498 -0.05219 20 1PZ 0.12819 -0.01398 -0.02872 -0.26128 21 6 C 1S -0.29813 0.01264 0.01753 -0.06275 22 1PX -0.06821 -0.01033 0.03846 -0.19801 23 1PY -0.24355 -0.02371 0.01490 -0.05195 24 1PZ 0.12825 0.01400 -0.02856 0.26131 25 7 H 1S 0.04081 0.27097 0.33142 0.05588 26 8 H 1S 0.04078 -0.27118 0.33142 -0.05602 27 9 H 1S 0.04553 0.42626 0.37438 -0.05676 28 10 H 1S -0.19938 -0.02440 -0.06166 0.10422 29 11 H 1S 0.17204 0.01598 -0.12825 0.38443 30 12 H 1S 0.17201 -0.01593 -0.12840 -0.38431 31 13 H 1S -0.19894 0.02436 -0.06170 -0.10416 32 14 H 1S 0.39638 -0.01090 -0.05138 -0.28374 33 15 H 1S 0.39642 0.01094 -0.05120 0.28377 34 16 H 1S 0.04562 -0.42638 0.37412 0.05662 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03117 0.98520 3 1PY 0.03051 0.00298 1.08812 4 1PZ 0.03544 -0.02440 -0.04792 1.07116 5 2 C 1S 0.01371 -0.10898 -0.04820 -0.06667 1.11901 6 1PX 0.13450 -0.39988 -0.14890 -0.22196 -0.01109 7 1PY 0.01935 -0.08559 -0.01723 -0.04979 0.05838 8 1PZ 0.04801 -0.17378 -0.05787 -0.09423 -0.00607 9 3 C 1S -0.00427 -0.00869 0.00408 -0.01254 0.30558 10 1PX -0.03245 0.00869 0.00738 -0.01816 0.07416 11 1PY 0.00094 0.02249 0.01016 0.01456 0.49429 12 1PZ -0.01398 0.00303 0.00281 -0.00979 0.03032 13 4 C 1S -0.03375 0.04140 0.02944 0.01850 -0.00427 14 1PX 0.04135 -0.22930 -0.07213 -0.12791 -0.00869 15 1PY -0.02948 0.07239 0.02697 0.04465 -0.00408 16 1PZ 0.01849 -0.12797 -0.04453 -0.11508 -0.01254 17 5 C 1S -0.00276 -0.00241 0.01311 -0.00890 -0.00625 18 1PX -0.00709 0.00220 0.01876 -0.01477 0.03932 19 1PY -0.00748 -0.02565 0.01553 0.00070 -0.00581 20 1PZ -0.01580 -0.02079 0.00114 -0.01488 0.02948 21 6 C 1S 0.29854 0.33386 -0.25630 -0.27037 -0.00181 22 1PX -0.36395 0.19683 0.34404 0.51650 0.02102 23 1PY 0.23904 0.30651 -0.06686 -0.18103 0.00428 24 1PZ 0.25178 0.62758 -0.12803 0.07684 0.02367 25 7 H 1S 0.00897 -0.03442 -0.01417 -0.02080 -0.00971 26 8 H 1S -0.00044 -0.02490 -0.00039 -0.01252 0.55473 27 9 H 1S 0.00667 -0.01390 -0.00271 -0.01080 0.55445 28 10 H 1S 0.55287 -0.07243 0.80675 -0.10568 -0.00498 29 11 H 1S 0.55217 -0.24693 -0.30635 0.70773 0.00531 30 12 H 1S 0.00452 -0.00087 -0.01641 0.00242 -0.00851 31 13 H 1S 0.01343 -0.01323 -0.00995 -0.00218 0.00903 32 14 H 1S 0.03982 0.05910 -0.02671 -0.02001 0.00346 33 15 H 1S -0.01270 -0.01419 0.00703 0.02011 0.00421 34 16 H 1S 0.00881 -0.03340 -0.01339 -0.01841 -0.00744 6 7 8 9 10 6 1PX 1.02284 7 1PY -0.00964 1.02277 8 1PZ -0.03901 -0.00814 1.11572 9 3 C 1S 0.07377 -0.49436 0.03022 1.11900 10 1PX 0.66172 0.05120 0.22468 -0.01114 1.02285 11 1PY -0.05236 -0.64641 -0.02027 -0.05837 0.00965 12 1PZ 0.22475 0.01991 0.19351 -0.00608 -0.03902 13 4 C 1S -0.03245 -0.00090 -0.01398 0.01373 0.13452 14 1PX 0.00864 -0.02249 0.00303 -0.10898 -0.39963 15 1PY -0.00737 0.01019 -0.00281 0.04832 0.14926 16 1PZ -0.01817 -0.01454 -0.00979 -0.06670 -0.22195 17 5 C 1S -0.01330 -0.00012 -0.00548 -0.00181 -0.00221 18 1PX 0.21621 0.02921 0.08627 0.02101 -0.00771 19 1PY -0.02332 -0.00578 -0.01113 -0.00430 -0.00048 20 1PZ 0.17258 0.02454 0.06740 0.02367 -0.01323 21 6 C 1S -0.00221 -0.00068 0.00571 -0.00625 -0.01330 22 1PX -0.00767 0.02389 0.00272 0.03933 0.21614 23 1PY 0.00050 0.00597 0.00784 0.00577 0.02310 24 1PZ -0.01320 0.02096 0.00324 0.02948 0.17249 25 7 H 1S -0.01902 0.01501 -0.01896 0.55473 -0.38403 26 8 H 1S -0.38359 0.39870 0.59527 -0.00971 -0.01901 27 9 H 1S 0.14449 0.39655 -0.69507 -0.00745 -0.01684 28 10 H 1S -0.00256 0.00106 -0.00024 0.00903 -0.00543 29 11 H 1S 0.02224 -0.00136 0.01236 -0.00851 -0.05382 30 12 H 1S -0.05384 -0.00731 -0.01924 0.00531 0.02223 31 13 H 1S -0.00545 -0.01366 -0.00215 -0.00498 -0.00255 32 14 H 1S 0.00330 0.00007 0.00160 0.00421 0.02530 33 15 H 1S 0.02531 0.00141 0.00860 0.00346 0.00329 34 16 H 1S -0.01683 0.01203 0.00265 0.55444 0.14419 11 12 13 14 15 11 1PY 1.02275 12 1PZ 0.00816 1.11572 13 4 C 1S -0.01949 0.04805 1.12397 14 1PX 0.08597 -0.17380 -0.03120 0.98517 15 1PY -0.01745 0.05807 -0.03047 -0.00288 1.08814 16 1PZ 0.05001 -0.09427 0.03545 -0.02437 0.04794 17 5 C 1S 0.00068 0.00572 0.29853 0.33415 0.25590 18 1PX -0.02387 0.00273 -0.36422 0.19608 -0.34425 19 1PY 0.00600 -0.00785 -0.23863 -0.30673 -0.06613 20 1PZ -0.02095 0.00325 0.25177 0.62774 0.12737 21 6 C 1S 0.00013 -0.00548 -0.00277 -0.00242 -0.01311 22 1PX -0.02942 0.08628 -0.00708 0.00221 -0.01875 23 1PY -0.00578 0.01105 0.00748 0.02566 0.01552 24 1PZ -0.02470 0.06739 -0.01580 -0.02079 -0.00112 25 7 H 1S -0.39850 0.59512 -0.00043 -0.02491 0.00041 26 8 H 1S -0.01500 -0.01896 0.00896 -0.03437 0.01419 27 9 H 1S -0.01202 0.00264 0.00882 -0.03340 0.01343 28 10 H 1S 0.01366 -0.00214 0.01343 -0.01321 0.00996 29 11 H 1S 0.00737 -0.01924 0.00452 -0.00085 0.01640 30 12 H 1S 0.00134 0.01234 0.55216 -0.24659 0.30670 31 13 H 1S -0.00106 -0.00025 0.55287 -0.07325 -0.80669 32 14 H 1S -0.00143 0.00861 -0.01270 -0.01420 -0.00701 33 15 H 1S -0.00007 0.00161 0.03982 0.05913 0.02664 34 16 H 1S -0.39651 -0.69516 0.00666 -0.01388 0.00272 16 17 18 19 20 16 1PZ 1.07114 17 5 C 1S -0.27038 1.10057 18 1PX 0.51671 0.05277 1.00953 19 1PY 0.18050 -0.02902 -0.02694 0.99311 20 1PZ 0.07681 -0.03461 -0.00521 0.02305 1.05071 21 6 C 1S -0.00890 0.28490 0.01684 0.48756 0.03086 22 1PX -0.01476 0.01633 0.36979 0.01307 0.24241 23 1PY -0.00068 -0.48757 -0.01412 -0.64804 -0.01661 24 1PZ -0.01487 0.03091 0.24242 0.01645 0.31144 25 7 H 1S -0.01253 0.00802 0.03162 -0.00797 0.03354 26 8 H 1S -0.02079 0.00203 -0.00865 0.00212 -0.00719 27 9 H 1S -0.01842 0.00161 -0.00247 -0.00098 -0.00103 28 10 H 1S -0.00218 0.04892 0.00312 0.06705 0.00971 29 11 H 1S 0.00242 -0.01653 -0.03883 -0.01706 -0.03439 30 12 H 1S 0.70771 0.00167 0.02993 0.00605 0.00069 31 13 H 1S -0.10557 -0.01343 0.01604 0.00251 -0.00266 32 14 H 1S 0.02011 0.56720 0.42529 -0.38032 -0.56412 33 15 H 1S -0.02001 -0.01954 -0.00767 -0.01995 -0.01000 34 16 H 1S -0.01079 0.00072 0.02822 -0.00430 0.02077 21 22 23 24 25 21 6 C 1S 1.10056 22 1PX 0.05279 1.00958 23 1PY 0.02896 0.02692 0.99305 24 1PZ -0.03462 -0.00525 -0.02304 1.05069 25 7 H 1S 0.00204 -0.00865 -0.00211 -0.00719 0.86255 26 8 H 1S 0.00801 0.03160 0.00793 0.03351 -0.02606 27 9 H 1S 0.00072 0.02824 0.00428 0.02079 0.07692 28 10 H 1S -0.01343 0.01603 -0.00253 -0.00267 -0.00197 29 11 H 1S 0.00167 0.02993 -0.00608 0.00068 0.00585 30 12 H 1S -0.01653 -0.03880 0.01710 -0.03439 0.00608 31 13 H 1S 0.04892 0.00305 -0.06705 0.00971 0.00681 32 14 H 1S -0.01954 -0.00765 0.01995 -0.01001 0.00015 33 15 H 1S 0.56720 0.42568 0.37981 -0.56417 0.00247 34 16 H 1S 0.00161 -0.00247 0.00099 -0.00104 -0.01059 26 27 28 29 30 26 8 H 1S 0.86255 27 9 H 1S -0.01059 0.85614 28 10 H 1S 0.00681 0.00619 0.86534 29 11 H 1S 0.00610 0.00104 -0.00634 0.85079 30 12 H 1S 0.00585 0.00253 0.00060 0.04883 0.85080 31 13 H 1S -0.00197 -0.00233 0.00219 0.00060 -0.00635 32 14 H 1S 0.00247 0.00308 -0.01274 0.00759 0.07758 33 15 H 1S 0.00015 0.00669 -0.01991 0.07759 0.00759 34 16 H 1S 0.07692 -0.02616 -0.00233 0.00253 0.00106 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S -0.01991 0.86250 33 15 H 1S -0.01274 -0.01510 0.86250 34 16 H 1S 0.00619 0.00670 0.00308 0.85615 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98520 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07116 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11901 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.02284 7 1PY 0.00000 1.02277 8 1PZ 0.00000 0.00000 1.11572 9 3 C 1S 0.00000 0.00000 0.00000 1.11900 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02275 12 1PZ 0.00000 1.11572 13 4 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98517 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08814 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07114 17 5 C 1S 0.00000 1.10057 18 1PX 0.00000 0.00000 1.00953 19 1PY 0.00000 0.00000 0.00000 0.99311 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05071 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10056 22 1PX 0.00000 1.00958 23 1PY 0.00000 0.00000 0.99305 24 1PZ 0.00000 0.00000 0.00000 1.05069 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86255 27 9 H 1S 0.00000 0.85614 28 10 H 1S 0.00000 0.00000 0.86534 29 11 H 1S 0.00000 0.00000 0.00000 0.85079 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S 0.00000 0.86250 33 15 H 1S 0.00000 0.00000 0.86250 34 16 H 1S 0.00000 0.00000 0.00000 0.85615 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98520 3 1PY 1.08812 4 1PZ 1.07116 5 2 C 1S 1.11901 6 1PX 1.02284 7 1PY 1.02277 8 1PZ 1.11572 9 3 C 1S 1.11900 10 1PX 1.02285 11 1PY 1.02275 12 1PZ 1.11572 13 4 C 1S 1.12397 14 1PX 0.98517 15 1PY 1.08814 16 1PZ 1.07114 17 5 C 1S 1.10057 18 1PX 1.00953 19 1PY 0.99311 20 1PZ 1.05071 21 6 C 1S 1.10056 22 1PX 1.00958 23 1PY 0.99305 24 1PZ 1.05069 25 7 H 1S 0.86255 26 8 H 1S 0.86255 27 9 H 1S 0.85614 28 10 H 1S 0.86534 29 11 H 1S 0.85079 30 12 H 1S 0.85080 31 13 H 1S 0.86534 32 14 H 1S 0.86250 33 15 H 1S 0.86250 34 16 H 1S 0.85615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268465 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280341 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280321 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268424 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153920 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153884 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862548 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862553 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856141 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865337 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850792 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850796 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865340 0.000000 0.000000 0.000000 14 H 0.000000 0.862495 0.000000 0.000000 15 H 0.000000 0.000000 0.862498 0.000000 16 H 0.000000 0.000000 0.000000 0.856145 Mulliken charges: 1 1 C -0.268465 2 C -0.280341 3 C -0.280321 4 C -0.268424 5 C -0.153920 6 C -0.153884 7 H 0.137452 8 H 0.137447 9 H 0.143859 10 H 0.134663 11 H 0.149208 12 H 0.149204 13 H 0.134660 14 H 0.137505 15 H 0.137502 16 H 0.143855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015406 2 C 0.000965 3 C 0.000986 4 C 0.015440 5 C -0.016415 6 C -0.016382 APT charges: 1 1 C -0.219796 2 C -0.303765 3 C -0.303747 4 C -0.219707 5 C -0.194431 6 C -0.194308 7 H 0.150705 8 H 0.150691 9 H 0.135711 10 H 0.154929 11 H 0.122236 12 H 0.122225 13 H 0.154933 14 H 0.154282 15 H 0.154266 16 H 0.135699 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057369 2 C -0.017362 3 C -0.017343 4 C 0.057452 5 C -0.040149 6 C -0.040042 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= 0.0001 Z= 0.1478 Tot= 0.5518 N-N= 1.440471614562D+02 E-N=-2.461442748975D+02 KE=-2.102707161587D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057662 -1.075208 2 O -0.952669 -0.971434 3 O -0.926218 -0.941261 4 O -0.805963 -0.818324 5 O -0.751845 -0.777570 6 O -0.656494 -0.680203 7 O -0.619264 -0.613090 8 O -0.588256 -0.586489 9 O -0.530477 -0.499586 10 O -0.512346 -0.489808 11 O -0.501748 -0.505152 12 O -0.462290 -0.453823 13 O -0.461049 -0.480587 14 O -0.440218 -0.447708 15 O -0.429249 -0.457708 16 O -0.327548 -0.360858 17 O -0.325332 -0.354729 18 V 0.017320 -0.260070 19 V 0.030667 -0.254563 20 V 0.098259 -0.218328 21 V 0.184945 -0.168040 22 V 0.193658 -0.188137 23 V 0.209701 -0.151705 24 V 0.210097 -0.237065 25 V 0.216293 -0.211593 26 V 0.218227 -0.178889 27 V 0.224917 -0.243706 28 V 0.229012 -0.244548 29 V 0.234956 -0.245858 30 V 0.238251 -0.189017 31 V 0.239728 -0.207081 32 V 0.244455 -0.201745 33 V 0.244616 -0.228607 34 V 0.249276 -0.209639 Total kinetic energy from orbitals=-2.102707161587D+01 Exact polarizability: 62.759 0.002 67.155 -6.716 0.004 33.560 Approx polarizability: 52.475 0.002 60.149 -7.644 0.005 24.973 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.5890 -2.8227 -1.2982 -0.1751 -0.0063 2.2561 Low frequencies --- 4.0630 145.0559 200.5688 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5138060 4.9011263 3.6313094 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -948.5890 145.0559 200.5688 Red. masses -- 6.8322 2.0452 4.7277 Frc consts -- 3.6222 0.0254 0.1121 IR Inten -- 15.7305 0.5773 2.1966 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 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 0.02 0.21 0.09 3 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 4 6 0.33 -0.09 0.09 -0.07 0.05 0.05 0.24 -0.15 0.10 5 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 6 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 7 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 8 1 0.19 0.05 0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 9 1 0.19 0.05 0.08 -0.20 0.21 0.30 -0.17 0.30 0.09 10 1 0.10 0.06 0.07 0.06 0.04 -0.14 -0.26 -0.14 -0.10 11 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 12 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 13 1 0.10 -0.06 0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 14 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 15 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 16 1 0.19 -0.05 0.08 0.20 0.21 -0.29 0.17 0.30 -0.09 4 5 6 A A A Frequencies -- 272.3178 355.0724 406.8593 Red. masses -- 2.6566 2.7483 2.0295 Frc consts -- 0.1161 0.2042 0.1979 IR Inten -- 0.4120 0.6347 1.2560 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 6 0.10 0.00 -0.07 0.11 0.00 0.00 0.11 -0.03 0.02 3 6 0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 -0.03 -0.02 4 6 0.03 0.07 0.16 0.02 -0.22 -0.01 -0.05 0.01 -0.06 5 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 0.11 0.03 0.12 6 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 -0.11 0.03 -0.12 7 1 0.03 -0.01 -0.13 0.09 0.01 -0.01 -0.17 0.03 -0.01 8 1 0.03 0.01 -0.13 0.09 -0.01 -0.01 0.17 0.03 0.01 9 1 0.20 0.00 -0.06 0.09 -0.01 -0.01 0.18 -0.06 0.01 10 1 0.03 -0.06 0.35 0.09 0.21 -0.26 -0.06 0.00 0.09 11 1 0.12 -0.22 0.14 0.02 0.47 0.07 0.29 -0.02 0.13 12 1 0.13 0.22 0.14 0.02 -0.47 0.07 -0.28 -0.02 -0.13 13 1 0.03 0.06 0.35 0.09 -0.21 -0.26 0.06 0.00 -0.09 14 1 -0.33 -0.04 -0.21 -0.19 0.11 -0.10 0.39 -0.01 0.36 15 1 -0.33 0.04 -0.21 -0.19 -0.11 -0.10 -0.39 -0.01 -0.36 16 1 0.20 0.00 -0.06 0.09 0.01 -0.01 -0.18 -0.06 -0.01 7 8 9 A A A Frequencies -- 467.4525 592.4180 661.9980 Red. masses -- 3.6319 2.3566 1.0869 Frc consts -- 0.4676 0.4873 0.2806 IR Inten -- 3.5587 3.2325 5.9946 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 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 3 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 4 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 5 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 6 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 7 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 8 1 0.30 -0.06 0.14 0.00 0.00 0.01 0.41 -0.08 0.29 9 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.08 -0.08 10 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 11 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 12 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 13 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 14 1 -0.25 0.07 -0.22 -0.22 0.05 0.08 -0.03 0.00 -0.01 15 1 0.25 0.07 0.22 0.22 0.04 -0.08 -0.03 0.00 -0.01 16 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.07 -0.08 10 11 12 A A A Frequencies -- 712.9382 796.7856 863.1571 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7721 0.0022 9.0560 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 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 3 6 -0.03 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 -0.03 4 6 0.00 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 5 6 0.05 0.01 0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 6 6 0.05 -0.01 0.03 0.07 0.02 0.03 0.01 0.00 0.00 7 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 -0.22 0.42 0.16 8 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 -0.22 -0.42 0.16 9 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 10 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 11 1 0.29 0.16 0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 12 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 13 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 14 1 -0.28 0.02 -0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 15 1 -0.28 -0.02 -0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 16 1 0.01 0.02 -0.02 0.03 -0.02 0.03 0.04 -0.42 0.26 13 14 15 A A A Frequencies -- 897.9815 924.2083 927.0466 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9093 26.7659 0.8796 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 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.01 0.00 0.05 3 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 4 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 5 6 0.01 -0.04 0.04 0.04 0.02 0.04 -0.01 0.00 0.01 6 6 0.01 0.04 0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 7 1 0.21 -0.03 0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 8 1 0.21 0.03 0.10 -0.07 0.02 -0.05 -0.45 -0.02 -0.25 9 1 0.24 -0.01 0.07 -0.10 -0.02 -0.03 0.46 0.02 0.13 10 1 -0.32 -0.02 0.06 0.45 0.03 0.03 0.01 0.00 -0.02 11 1 -0.27 -0.26 -0.21 -0.27 0.11 -0.05 -0.04 0.01 -0.02 12 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 13 1 -0.32 0.02 0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 14 1 -0.20 0.06 -0.19 -0.33 0.02 -0.27 0.00 -0.02 0.03 15 1 -0.20 -0.06 -0.19 -0.34 -0.02 -0.27 0.00 -0.02 -0.03 16 1 0.23 0.01 0.07 -0.09 0.02 -0.03 -0.46 0.02 -0.13 16 17 18 A A A Frequencies -- 954.7025 973.5350 1035.6195 Red. masses -- 1.3241 1.4213 1.1319 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4584 2.0759 0.7636 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 6 -0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 3 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 4 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 0.03 0.03 0.02 5 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 -0.01 -0.02 -0.02 6 6 0.04 0.02 0.03 0.10 0.02 0.08 0.01 -0.02 0.02 7 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 -0.05 0.16 8 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 -0.05 -0.16 9 1 -0.20 -0.02 -0.07 -0.04 0.01 0.00 -0.29 -0.10 -0.10 10 1 -0.04 0.11 0.42 0.17 0.01 0.05 0.19 0.08 0.27 11 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 0.39 0.02 0.12 12 1 0.31 0.23 -0.01 0.20 0.00 0.07 -0.39 0.02 -0.12 13 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 -0.19 0.08 -0.27 14 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 -0.03 -0.07 0.00 15 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 0.03 -0.07 0.00 16 1 -0.21 0.02 -0.07 0.04 0.01 0.00 0.29 -0.10 0.10 19 20 21 A A A Frequencies -- 1047.8448 1092.2948 1092.6758 Red. masses -- 1.4825 1.2139 1.3308 Frc consts -- 0.9590 0.8533 0.9362 IR Inten -- 10.1500 110.8807 2.5962 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 6 -0.03 0.00 -0.01 0.05 0.01 0.02 -0.08 -0.01 -0.02 3 6 0.03 0.00 0.01 0.04 -0.01 0.02 0.09 -0.01 0.02 4 6 0.01 0.10 0.04 0.05 -0.02 0.05 0.07 -0.04 0.04 5 6 0.01 -0.06 -0.07 0.00 -0.02 -0.02 -0.01 0.02 -0.01 6 6 -0.01 -0.06 0.07 0.00 0.01 -0.03 0.01 0.02 0.00 7 1 -0.13 0.02 -0.08 -0.29 0.07 -0.15 -0.29 0.10 -0.14 8 1 0.13 0.02 0.08 -0.32 -0.08 -0.17 0.24 0.09 0.12 9 1 0.20 0.04 0.05 -0.39 -0.08 -0.11 0.32 0.00 0.06 10 1 -0.39 0.05 0.28 -0.28 -0.04 -0.16 0.30 0.03 0.08 11 1 0.15 -0.31 -0.10 -0.35 -0.06 -0.12 0.30 0.13 0.14 12 1 -0.15 -0.31 0.10 -0.31 0.04 -0.10 -0.35 0.14 -0.16 13 1 0.39 0.05 -0.28 -0.23 0.04 -0.14 -0.34 0.03 -0.11 14 1 0.04 -0.20 0.06 0.00 -0.06 0.01 0.00 0.07 -0.04 15 1 -0.04 -0.20 -0.06 0.00 0.05 0.00 0.00 0.08 0.04 16 1 -0.20 0.04 -0.05 -0.34 0.08 -0.10 -0.37 0.02 -0.08 22 23 24 A A A Frequencies -- 1132.4200 1176.4446 1247.8510 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3246 3.2342 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 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 4 6 -0.01 0.00 0.00 0.03 0.04 -0.02 0.05 0.00 -0.05 5 6 0.00 0.00 0.00 -0.06 0.07 0.04 -0.01 0.03 0.02 6 6 0.00 0.00 0.00 -0.06 -0.07 0.04 0.01 0.03 -0.02 7 1 -0.14 0.46 0.12 -0.05 0.01 -0.03 -0.04 0.00 -0.03 8 1 0.14 0.46 -0.12 -0.05 -0.01 -0.03 0.04 0.00 0.03 9 1 -0.03 -0.44 -0.17 -0.04 0.00 -0.01 0.01 -0.01 -0.01 10 1 -0.03 0.00 -0.02 0.04 -0.06 -0.14 -0.03 0.01 0.08 11 1 -0.07 -0.04 -0.04 0.04 -0.17 -0.05 -0.12 0.20 0.10 12 1 0.07 -0.04 0.04 0.04 0.17 -0.05 0.12 0.20 -0.10 13 1 0.03 0.00 0.02 0.04 0.06 -0.14 0.03 0.01 -0.08 14 1 0.01 -0.01 0.01 0.20 0.60 -0.13 -0.26 -0.55 0.21 15 1 -0.01 -0.01 -0.01 0.20 -0.60 -0.13 0.26 -0.55 -0.21 16 1 0.03 -0.44 0.17 -0.04 0.00 -0.01 -0.01 -0.01 0.01 25 26 27 A A A Frequencies -- 1298.0827 1306.1392 1324.1662 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1902 0.3232 23.8837 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 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 3 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 4 6 0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 5 6 -0.04 0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 6 6 -0.04 -0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 7 1 -0.03 0.00 -0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.28 8 1 -0.03 0.00 -0.02 0.08 0.43 -0.23 -0.07 -0.39 0.28 9 1 -0.02 0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 10 1 0.16 -0.01 -0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 11 1 0.19 -0.42 -0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 12 1 0.19 0.42 -0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 13 1 0.16 0.01 -0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 14 1 -0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 15 1 -0.18 0.30 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 16 1 -0.02 -0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 28 29 30 A A A Frequencies -- 1328.2359 1388.7099 1444.0002 Red. masses -- 1.1035 2.1698 3.9012 Frc consts -- 1.1470 2.4655 4.7927 IR Inten -- 9.6728 15.5382 1.3756 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 6 0.00 0.00 0.00 0.02 -0.04 0.01 -0.07 0.26 -0.03 3 6 0.00 0.00 0.00 0.02 0.04 0.01 -0.07 -0.26 -0.03 4 6 0.03 0.02 -0.03 0.10 0.07 -0.12 0.03 -0.08 0.06 5 6 0.02 0.03 -0.03 -0.07 0.12 0.06 0.05 0.21 -0.04 6 6 -0.02 0.03 0.03 -0.07 -0.12 0.06 0.05 -0.21 -0.04 7 1 0.00 0.00 0.01 -0.05 -0.02 -0.08 0.14 0.04 0.31 8 1 0.00 0.00 -0.01 -0.05 0.02 -0.08 0.14 -0.04 0.31 9 1 0.00 0.02 0.01 -0.08 0.03 0.02 0.30 -0.06 -0.12 10 1 0.26 0.00 -0.42 -0.25 -0.06 0.41 -0.24 0.02 0.05 11 1 0.15 -0.44 -0.09 -0.01 0.32 0.01 -0.25 -0.08 -0.09 12 1 -0.15 -0.44 0.09 -0.01 -0.32 0.01 -0.25 0.08 -0.09 13 1 -0.26 0.01 0.42 -0.25 0.06 0.41 -0.24 -0.02 0.05 14 1 -0.06 -0.17 0.05 -0.15 -0.18 0.18 -0.09 -0.03 -0.01 15 1 0.06 -0.17 -0.05 -0.15 0.18 0.18 -0.09 0.03 -0.01 16 1 0.00 0.02 -0.01 -0.08 -0.03 0.02 0.30 0.05 -0.12 31 32 33 A A A Frequencies -- 1605.9159 1609.7444 2704.6723 Red. masses -- 8.9512 7.0485 1.0872 Frc consts -- 13.6011 10.7612 4.6858 IR Inten -- 1.6008 0.1672 0.7418 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 6 0.01 0.39 0.01 -0.01 -0.01 -0.01 0.02 0.00 -0.05 3 6 0.01 -0.39 0.01 0.01 -0.01 0.01 -0.02 0.00 0.05 4 6 0.12 0.15 -0.13 0.20 0.18 -0.20 0.00 -0.01 -0.01 5 6 -0.14 -0.35 0.12 -0.25 -0.21 0.23 0.00 0.00 0.00 6 6 -0.14 0.35 0.12 0.25 -0.21 -0.23 0.00 0.00 0.00 7 1 -0.11 0.00 0.18 -0.05 0.03 -0.02 0.24 0.27 -0.33 8 1 -0.11 0.00 0.18 0.06 0.03 0.02 -0.24 0.27 0.33 9 1 0.08 0.00 -0.19 0.00 0.02 0.02 -0.06 -0.26 0.39 10 1 0.05 -0.09 -0.05 0.02 0.16 -0.09 -0.01 0.08 0.00 11 1 0.11 0.13 -0.01 -0.09 -0.16 0.09 0.05 0.05 -0.14 12 1 0.11 -0.14 -0.02 0.09 -0.16 -0.09 -0.05 0.05 0.14 13 1 0.05 0.09 -0.04 -0.02 0.16 0.09 0.01 0.08 0.00 14 1 0.01 -0.03 0.07 0.08 0.37 0.00 0.02 -0.02 -0.03 15 1 0.01 0.03 0.07 -0.08 0.37 0.00 -0.02 -0.02 0.03 16 1 0.08 0.00 -0.19 0.00 0.02 -0.02 0.06 -0.26 -0.39 34 35 36 A A A Frequencies -- 2708.7050 2711.7439 2735.7981 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8808 IR Inten -- 26.4495 10.0096 86.9610 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 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.06 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 4 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 5 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 6 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 7 1 0.03 0.03 -0.04 0.06 0.07 -0.09 0.24 0.29 -0.34 8 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 0.24 -0.29 -0.34 9 1 0.00 0.02 -0.02 -0.01 -0.07 0.10 0.06 0.27 -0.39 10 1 0.05 -0.35 0.01 0.05 -0.37 0.01 -0.01 0.06 0.00 11 1 -0.18 -0.16 0.53 -0.17 -0.16 0.49 0.01 0.01 -0.03 12 1 -0.18 0.16 0.53 0.16 -0.16 -0.49 0.01 -0.01 -0.03 13 1 0.05 0.36 0.01 -0.05 -0.37 -0.01 -0.01 -0.06 0.00 14 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 -0.02 0.02 0.02 15 1 0.09 0.08 -0.11 0.11 0.10 -0.14 -0.02 -0.02 0.02 16 1 0.00 -0.02 -0.02 0.01 -0.07 -0.10 0.06 -0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0773 2758.4363 2762.5930 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8664 90.7849 28.1878 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 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 3 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 4 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 5 6 -0.03 0.03 0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 6 6 0.03 0.03 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 7 1 -0.01 -0.01 0.02 -0.19 -0.20 0.28 -0.11 -0.12 0.16 8 1 0.01 -0.01 -0.02 -0.19 0.20 0.28 0.11 -0.12 -0.16 9 1 -0.01 -0.02 0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 10 1 0.02 -0.16 0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 11 1 -0.04 -0.03 0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 12 1 0.04 -0.03 -0.11 0.02 -0.04 -0.07 0.10 -0.13 -0.32 13 1 -0.02 -0.16 -0.01 0.04 0.28 0.03 0.06 0.50 0.05 14 1 0.37 -0.32 -0.47 -0.16 0.14 0.20 0.02 -0.01 -0.02 15 1 -0.37 -0.32 0.47 -0.16 -0.14 0.20 -0.02 -0.01 0.02 16 1 0.01 -0.02 -0.04 0.07 -0.21 -0.36 0.04 -0.13 -0.21 40 41 42 A A A Frequencies -- 2763.7489 2771.6728 2774.1378 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0632 24.7646 140.9208 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 6 0.00 -0.01 0.01 0.01 -0.02 0.00 -0.01 0.04 0.00 3 6 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.04 0.00 4 6 -0.01 0.00 0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 5 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.07 -0.07 0.11 -0.12 -0.13 0.18 -0.21 -0.22 0.31 8 1 -0.07 0.07 0.11 -0.12 0.13 0.18 0.21 -0.22 -0.31 9 1 0.03 0.10 -0.17 0.04 0.12 -0.20 -0.07 -0.22 0.37 10 1 0.01 -0.10 0.01 -0.06 0.51 -0.05 0.03 -0.26 0.03 11 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 0.06 0.07 -0.19 12 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 -0.06 0.07 0.19 13 1 0.01 0.10 0.01 -0.06 -0.51 -0.05 -0.03 -0.26 -0.03 14 1 0.34 -0.29 -0.42 0.04 -0.03 -0.04 -0.04 0.03 0.05 15 1 0.34 0.29 -0.42 0.04 0.03 -0.04 0.04 0.03 -0.05 16 1 0.03 -0.10 -0.16 0.04 -0.12 -0.20 0.07 -0.22 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24701 466.80048 734.92802 X 0.99964 0.00021 -0.02685 Y -0.00021 1.00000 0.00002 Z 0.02685 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39916 3.86619 2.45567 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.8 (Joules/Mol) 81.09364 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.70 288.57 391.80 510.87 585.38 (Kelvin) 672.56 852.36 952.47 1025.76 1146.40 1241.89 1291.99 1329.73 1333.81 1373.60 1400.70 1490.02 1507.61 1571.57 1572.11 1629.30 1692.64 1795.38 1867.65 1879.24 1905.18 1911.03 1998.04 2077.59 2310.55 2316.06 3891.42 3897.22 3901.59 3936.20 3959.62 3968.77 3974.75 3976.41 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129031D-45 -45.889307 -105.664035 Total V=0 0.357004D+14 13.552674 31.206184 Vib (Bot) 0.328729D-58 -58.483162 -134.662457 Vib (Bot) 1 0.139983D+01 0.146076 0.336352 Vib (Bot) 2 0.993933D+00 -0.002643 -0.006085 Vib (Bot) 3 0.708850D+00 -0.149446 -0.344112 Vib (Bot) 4 0.517892D+00 -0.285761 -0.657988 Vib (Bot) 5 0.435868D+00 -0.360645 -0.830416 Vib (Bot) 6 0.361611D+00 -0.441759 -1.017188 Vib (Bot) 7 0.254015D+00 -0.595141 -1.370363 Vib (V=0) 0.909534D+01 0.958819 2.207762 Vib (V=0) 1 0.198645D+01 0.298077 0.686348 Vib (V=0) 2 0.161261D+01 0.207530 0.477855 Vib (V=0) 3 0.136745D+01 0.135911 0.312947 Vib (V=0) 4 0.121987D+01 0.086313 0.198744 Vib (V=0) 5 0.116331D+01 0.065696 0.151270 Vib (V=0) 6 0.111706D+01 0.048076 0.110700 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134294D+06 5.128057 11.807788 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003393 0.000001122 0.000000652 2 6 0.000003757 -0.000002512 0.000001926 3 6 0.000006533 -0.000000586 0.000000554 4 6 -0.000006638 0.000001534 0.000000283 5 6 0.000001398 -0.000001577 -0.000002116 6 6 0.000000942 0.000000280 -0.000001152 7 1 0.000002344 0.000001405 -0.000000521 8 1 0.000002214 -0.000001110 0.000000695 9 1 -0.000000478 -0.000000230 0.000000393 10 1 -0.000002920 0.000002142 -0.000001310 11 1 -0.000000370 0.000000219 0.000000198 12 1 0.000001052 -0.000001473 0.000001141 13 1 -0.000006175 0.000000491 -0.000000940 14 1 0.000000084 0.000000234 -0.000000203 15 1 0.000000122 -0.000000266 -0.000000139 16 1 0.000001528 0.000000327 0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006638 RMS 0.000002116 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010577 RMS 0.000001786 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 --- -0.10194 0.00172 0.00751 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10733 Eigenvalues --- 0.11016 0.12590 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40488 0.56162 Eigenvalues --- 0.56705 0.64386 Eigenvectors required to have negative eigenvalues: R8 R1 R5 R14 D23 1 -0.59268 -0.59262 0.16019 -0.15734 0.15623 D21 D36 D14 R11 R2 1 -0.15618 -0.13974 0.13974 0.13639 0.13637 Angle between quadratic step and forces= 75.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012281 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99647 0.00001 0.00000 -0.00021 -0.00021 3.99626 R2 2.60736 0.00000 0.00000 0.00002 0.00002 2.60738 R3 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R4 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R5 2.61112 0.00000 0.00000 0.00002 0.00002 2.61114 R6 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R7 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R8 3.99610 0.00001 0.00000 0.00016 0.00016 3.99626 R9 2.04619 0.00000 0.00000 -0.00001 -0.00001 2.04619 R10 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R11 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R12 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R13 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R14 2.66662 0.00000 0.00000 -0.00002 -0.00002 2.66661 R15 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R16 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 A1 1.74399 0.00000 0.00000 0.00002 0.00002 1.74401 A2 1.78129 0.00000 0.00000 0.00005 0.00005 1.78134 A3 1.52529 0.00000 0.00000 0.00008 0.00008 1.52537 A4 2.11116 0.00000 0.00000 -0.00003 -0.00003 2.11113 A5 2.12522 0.00000 0.00000 -0.00002 -0.00002 2.12521 A6 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A7 1.91791 0.00000 0.00000 -0.00001 -0.00001 1.91790 A8 1.56396 0.00000 0.00000 0.00005 0.00005 1.56401 A9 1.57199 0.00000 0.00000 0.00010 0.00010 1.57209 A10 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A11 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A12 1.99326 0.00000 0.00000 -0.00001 -0.00001 1.99325 A13 1.91788 0.00000 0.00000 0.00001 0.00001 1.91790 A14 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A15 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A16 1.56395 0.00000 0.00000 0.00006 0.00006 1.56401 A17 1.57216 0.00000 0.00000 -0.00008 -0.00008 1.57209 A18 1.99322 0.00000 0.00000 0.00002 0.00002 1.99325 A19 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A20 1.52548 0.00000 0.00000 -0.00011 -0.00011 1.52537 A21 1.78122 0.00000 0.00000 0.00012 0.00012 1.78134 A22 2.12518 0.00000 0.00000 0.00003 0.00003 2.12521 A23 2.11116 0.00000 0.00000 -0.00004 -0.00004 2.11113 A24 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A25 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A26 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A28 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A29 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A30 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 D1 0.90862 0.00000 0.00000 0.00020 0.00020 0.90882 D2 3.05425 0.00000 0.00000 0.00020 0.00020 3.05445 D3 -1.23568 0.00000 0.00000 0.00019 0.00019 -1.23549 D4 3.08766 0.00000 0.00000 0.00020 0.00020 3.08785 D5 -1.04990 0.00000 0.00000 0.00019 0.00019 -1.04971 D6 0.94336 0.00000 0.00000 0.00018 0.00018 0.94354 D7 -1.21729 0.00000 0.00000 0.00021 0.00021 -1.21709 D8 0.92834 0.00000 0.00000 0.00020 0.00020 0.92854 D9 2.92159 0.00000 0.00000 0.00019 0.00019 2.92179 D10 -1.04064 0.00000 0.00000 -0.00005 -0.00005 -1.04069 D11 1.91876 0.00000 0.00000 -0.00005 -0.00005 1.91871 D12 -2.97148 0.00000 0.00000 -0.00012 -0.00012 -2.97159 D13 -0.01208 0.00000 0.00000 -0.00011 -0.00011 -0.01219 D14 0.58420 0.00000 0.00000 0.00005 0.00005 0.58425 D15 -2.73959 0.00000 0.00000 0.00006 0.00006 -2.73953 D16 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D17 1.78060 0.00000 0.00000 -0.00018 -0.00018 1.78043 D18 -1.78831 0.00000 0.00000 -0.00016 -0.00016 -1.78847 D19 -1.78013 0.00000 0.00000 -0.00029 -0.00029 -1.78043 D20 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D21 2.71450 0.00000 0.00000 -0.00021 -0.00021 2.71429 D22 1.78861 0.00000 0.00000 -0.00014 -0.00014 1.78847 D23 -2.71422 0.00000 0.00000 -0.00007 -0.00007 -2.71429 D24 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D25 -0.90906 0.00000 0.00000 0.00024 0.00024 -0.90882 D26 1.21683 0.00000 0.00000 0.00025 0.00025 1.21709 D27 -3.08809 0.00000 0.00000 0.00023 0.00023 -3.08785 D28 -3.05468 0.00000 0.00000 0.00024 0.00024 -3.05445 D29 -0.92879 0.00000 0.00000 0.00025 0.00025 -0.92854 D30 1.04948 0.00000 0.00000 0.00023 0.00023 1.04971 D31 1.23528 0.00000 0.00000 0.00021 0.00021 1.23549 D32 -2.92201 0.00000 0.00000 0.00023 0.00023 -2.92179 D33 -0.94375 0.00000 0.00000 0.00021 0.00021 -0.94354 D34 1.04077 0.00000 0.00000 -0.00008 -0.00008 1.04069 D35 -1.91860 0.00000 0.00000 -0.00012 -0.00012 -1.91871 D36 -0.58429 0.00000 0.00000 0.00003 0.00003 -0.58425 D37 2.73953 0.00000 0.00000 0.00000 0.00000 2.73953 D38 2.97154 0.00000 0.00000 0.00006 0.00005 2.97159 D39 0.01217 0.00000 0.00000 0.00002 0.00002 0.01219 D40 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D41 -2.96257 0.00000 0.00000 -0.00005 -0.00005 -2.96261 D42 2.96262 0.00000 0.00000 -0.00001 -0.00001 2.96261 D43 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000379 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-2.433371D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1148 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3817 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0828 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0833 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1146 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0828 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0833 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3798 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0856 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0819 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4111 -DE/DX = 0.0 ! ! R15 R(5,14) 1.0897 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.9235 -DE/DX = 0.0 ! ! A2 A(2,1,10) 102.0604 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.3928 -DE/DX = 0.0 ! ! A4 A(6,1,10) 120.9603 -DE/DX = 0.0 ! ! A5 A(6,1,11) 121.7663 -DE/DX = 0.0 ! ! A6 A(10,1,11) 113.367 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8879 -DE/DX = 0.0 ! ! A8 A(1,2,8) 89.6083 -DE/DX = 0.0 ! ! A9 A(1,2,9) 90.0682 -DE/DX = 0.0 ! ! A10 A(3,2,8) 120.9027 -DE/DX = 0.0 ! ! A11 A(3,2,9) 120.6514 -DE/DX = 0.0 ! ! A12 A(8,2,9) 114.2051 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.8866 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.9029 -DE/DX = 0.0 ! ! A15 A(2,3,16) 120.6497 -DE/DX = 0.0 ! ! A16 A(4,3,7) 89.6076 -DE/DX = 0.0 ! ! A17 A(4,3,16) 90.0784 -DE/DX = 0.0 ! ! A18 A(7,3,16) 114.2033 -DE/DX = 0.0 ! ! A19 A(3,4,5) 99.9243 -DE/DX = 0.0 ! ! A20 A(3,4,12) 87.4034 -DE/DX = 0.0 ! ! A21 A(3,4,13) 102.0564 -DE/DX = 0.0 ! ! A22 A(5,4,12) 121.7636 -DE/DX = 0.0 ! ! A23 A(5,4,13) 120.9607 -DE/DX = 0.0 ! ! A24 A(12,4,13) 113.3665 -DE/DX = 0.0 ! ! A25 A(4,5,6) 120.712 -DE/DX = 0.0 ! ! A26 A(4,5,14) 120.1416 -DE/DX = 0.0 ! ! A27 A(6,5,14) 118.342 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.7133 -DE/DX = 0.0 ! ! A29 A(1,6,15) 120.1413 -DE/DX = 0.0 ! ! A30 A(5,6,15) 118.3413 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.0599 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 174.9954 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -70.7994 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 176.9096 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -60.1549 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 54.0503 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -69.7457 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) 53.1898 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 167.395 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -59.6241 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) 109.9369 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) -170.2531 -DE/DX = 0.0 ! ! D13 D(10,1,6,15) -0.6921 -DE/DX = 0.0 ! ! D14 D(11,1,6,5) 33.4722 -DE/DX = 0.0 ! ! D15 D(11,1,6,15) -156.9667 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0143 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 102.0211 -DE/DX = 0.0 ! ! D18 D(1,2,3,16) -102.4624 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -101.9942 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) 0.0126 -DE/DX = 0.0 ! ! D21 D(8,2,3,16) 155.5291 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) 102.4798 -DE/DX = 0.0 ! ! D23 D(9,2,3,7) -155.5134 -DE/DX = 0.0 ! ! D24 D(9,2,3,16) 0.0031 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -52.0853 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 69.7194 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -176.9343 -DE/DX = 0.0 ! ! D28 D(7,3,4,5) -175.0204 -DE/DX = 0.0 ! ! D29 D(7,3,4,12) -53.2156 -DE/DX = 0.0 ! ! D30 D(7,3,4,13) 60.1307 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 70.7763 -DE/DX = 0.0 ! ! D32 D(16,3,4,12) -167.419 -DE/DX = 0.0 ! ! D33 D(16,3,4,13) -54.0727 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 59.6319 -DE/DX = 0.0 ! ! D35 D(3,4,5,14) -109.9275 -DE/DX = 0.0 ! ! D36 D(12,4,5,6) -33.4771 -DE/DX = 0.0 ! ! D37 D(12,4,5,14) 156.9635 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 170.2567 -DE/DX = 0.0 ! ! D39 D(13,4,5,14) 0.6973 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) 0.0023 -DE/DX = 0.0 ! ! D41 D(4,5,6,15) -169.7427 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) 169.7457 -DE/DX = 0.0 ! ! 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THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON 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 Fri Jan 20 14:02:14 2017.