Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9068. 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 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq pm6 geom=connectivity gfpr int integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.68662 -1.86819 -0.40935 C -1.49067 0.05351 0.11437 C -0.66777 1.30668 0.04395 C 0.66631 1.30734 -0.0439 C 1.49053 0.05504 -0.11446 C 0.71536 -1.86738 0.21472 H -1.23462 -2.78218 -0.1183 H -2.39455 0.15686 -0.51768 H -1.2381 2.2329 0.08541 H 1.85831 -0.06894 -1.1549 H 0.63083 -1.89285 1.31828 H 2.39446 0.15952 0.51749 H 1.23569 2.23418 -0.08533 H 1.26423 -2.7809 -0.07617 H -0.60206 -1.8935 -1.51286 H -1.85821 -0.07091 1.15482 Add virtual bond connecting atoms C1 and C2 Dist= 4.06D+00. Add virtual bond connecting atoms C6 and C5 Dist= 3.97D+00. The following ModRedundant input section has been read: B 1 2 F B 5 6 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1479 frozen, calculate D2E/DX2 analyt! ! R2 R(1,6) 1.5346 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1047 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.107 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5009 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1078 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.1105 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.337 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5009 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(5,6) 2.0988 frozen, calculate D2E/DX2 analyt! ! R13 R(5,10) 1.1105 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.1079 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.1071 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.1047 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 104.0256 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.3587 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 106.9835 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.2717 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 109.6093 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 106.356 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.0284 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 104.465 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 104.6025 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.0416 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 108.6017 calculate D2E/DX2 analytically ! ! A12 A(8,2,16) 105.9604 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 123.408 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 114.9239 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 121.6616 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 123.4117 calculate D2E/DX2 analytically ! ! A17 A(3,4,13) 121.6582 calculate D2E/DX2 analytically ! ! A18 A(5,4,13) 114.9234 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 123.6468 calculate D2E/DX2 analytically ! ! A20 A(4,5,10) 108.6078 calculate D2E/DX2 analytically ! ! A21 A(4,5,12) 110.0332 calculate D2E/DX2 analytically ! ! A22 A(6,5,10) 99.6141 calculate D2E/DX2 analytically ! ! A23 A(6,5,12) 107.3536 calculate D2E/DX2 analytically ! ! A24 A(10,5,12) 105.9468 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 105.9093 calculate D2E/DX2 analytically ! ! A26 A(1,6,11) 109.6098 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 110.2662 calculate D2E/DX2 analytically ! ! A28 A(5,6,11) 101.8658 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 122.1835 calculate D2E/DX2 analytically ! ! A30 A(11,6,14) 106.3432 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 42.0475 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 167.4164 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -81.4427 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 165.4325 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -69.1986 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 41.9423 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -73.9279 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,8) 51.4411 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,16) 162.5819 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -40.5061 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,11) 68.6732 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,14) -174.5844 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -169.628 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,11) -60.4487 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,14) 56.2937 calculate D2E/DX2 analytically ! ! D16 D(15,1,6,5) 73.6112 calculate D2E/DX2 analytically ! ! D17 D(15,1,6,11) -177.2096 calculate D2E/DX2 analytically ! ! D18 D(15,1,6,14) -60.4672 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -15.7589 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 165.1625 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,4) -138.5671 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,9) 42.3543 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,4) 105.8631 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,9) -73.2154 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.4838 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,13) -179.502 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.4979 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,13) -0.4837 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -9.9683 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,10) 105.8666 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,12) -138.5811 calculate D2E/DX2 analytically ! ! D32 D(13,4,5,6) 170.957 calculate D2E/DX2 analytically ! ! D33 D(13,4,5,10) -73.2082 calculate D2E/DX2 analytically ! ! D34 D(13,4,5,12) 42.3442 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) 37.6316 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,11) -76.9815 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,14) 164.8567 calculate D2E/DX2 analytically ! ! D38 D(10,5,6,1) -82.468 calculate D2E/DX2 analytically ! ! D39 D(10,5,6,11) 162.9189 calculate D2E/DX2 analytically ! ! D40 D(10,5,6,14) 44.7571 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,1) 167.3575 calculate D2E/DX2 analytically ! ! D42 D(12,5,6,11) 52.7444 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,14) -65.4174 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 -0.686619 -1.868185 -0.409354 2 6 0 -1.490667 0.053507 0.114368 3 6 0 -0.667772 1.306681 0.043949 4 6 0 0.666312 1.307343 -0.043902 5 6 0 1.490526 0.055040 -0.114462 6 6 0 0.715358 -1.867379 0.214724 7 1 0 -1.234616 -2.782175 -0.118297 8 1 0 -2.394553 0.156857 -0.517675 9 1 0 -1.238105 2.232898 0.085413 10 1 0 1.858311 -0.068942 -1.154900 11 1 0 0.630834 -1.892853 1.318282 12 1 0 2.394460 0.159522 0.517491 13 1 0 1.235688 2.234184 -0.085329 14 1 0 1.264227 -2.780902 -0.076174 15 1 0 -0.602059 -1.893496 -1.512863 16 1 0 -1.858208 -0.070910 1.154822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.147948 0.000000 3 C 3.207119 1.500853 0.000000 4 C 3.471017 2.499943 1.336974 0.000000 5 C 2.919883 2.989963 2.499990 1.500856 0.000000 6 C 1.534605 2.926845 3.466536 3.185617 2.098796 7 H 1.104714 2.856710 4.131147 4.510346 3.933981 8 H 2.651333 1.107777 2.149253 3.304085 3.907274 9 H 4.167471 2.194167 1.088520 2.121362 3.496918 10 H 3.204651 3.583531 3.116196 2.132918 1.110473 11 H 2.172790 3.120656 3.680668 3.478226 2.566342 12 H 3.803115 3.907424 3.304161 2.149221 1.107870 13 H 4.541992 3.496891 2.121353 1.088550 2.194188 14 H 2.179418 3.957225 4.522763 4.131863 2.845215 15 H 1.107033 2.688555 3.559369 3.743258 3.182959 16 H 2.655083 1.110454 2.132823 3.116043 3.583429 6 7 8 9 10 6 C 0.000000 7 H 2.179485 0.000000 8 H 3.782259 3.184786 0.000000 9 H 4.543678 5.019210 2.451741 0.000000 10 H 2.533099 4.242922 4.306263 4.052732 0.000000 11 H 1.107084 2.516855 4.089623 4.694115 3.309076 12 H 2.649412 4.714658 4.899614 4.204890 1.771028 13 H 4.145311 5.591722 4.204862 2.479679 2.614581 14 H 1.104718 2.499199 4.712963 5.605887 2.978475 15 H 2.172746 1.770507 2.899548 4.470589 3.083919 16 H 3.276329 3.059519 1.771098 2.614516 4.375767 11 12 13 14 15 11 H 0.000000 12 H 2.822036 0.000000 13 H 4.400955 2.451605 0.000000 14 H 1.770403 3.205614 5.015176 0.000000 15 H 3.087945 4.161291 4.738450 2.516861 0.000000 16 H 3.088936 4.306330 4.052608 4.313816 3.466449 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.635738 0.713182 -0.322316 2 6 0 0.312461 1.491406 0.138737 3 6 0 1.551633 0.651949 0.027724 4 6 0 1.531699 -0.681992 -0.060045 5 6 0 0.266914 -1.489455 -0.089895 6 6 0 -1.633331 -0.688924 0.301467 7 1 0 -2.532433 1.273170 -0.001777 8 1 0 0.407260 2.394083 -0.496367 9 1 0 2.486211 1.209900 0.039085 10 1 0 0.104356 -1.855156 -1.125746 11 1 0 -1.621856 -0.604498 1.405267 12 1 0 0.379814 -2.394944 0.538373 13 1 0 2.449053 -1.263624 -0.131502 14 1 0 -2.563032 -1.225486 0.040390 15 1 0 -1.697965 0.629395 -1.424419 16 1 0 0.226769 1.860164 1.182663 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5404151 3.0738018 1.9762860 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.091097753954 1.347718638201 -0.609089270708 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 0.590464843382 2.818348286700 0.262174037885 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 2.932160779824 1.232005512195 0.052390603376 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 2.894491829754 -1.288777513658 -0.113468648122 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 0.504394895798 -2.814662385292 -0.169876326393 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 -3.086548471331 -1.301877815445 0.569690285181 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 -4.785604892479 2.405942283159 -0.003357463874 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 0.769610783267 4.524161596098 -0.937997176127 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 4.698258669538 2.286380462956 0.073860853071 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 0.197204521716 -3.505735998148 -2.127351747673 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 -3.064864051125 -1.142335987120 2.655570345498 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 0.717744527059 -4.525788094116 1.017378131950 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 4.628038994133 -2.387903895137 -0.248502476552 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 -4.843427775760 -2.315832866786 0.076326885916 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 -3.208688601063 1.189383501106 -2.691761115786 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.428531083869 3.515200661789 2.234909676269 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 138.4147252421 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) = 0.198195966940 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 1.0096 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=1.45D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.68D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.72D-05 Max=4.59D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.75D-06 Max=5.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.40D-06 Max=8.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.90D-07 Max=1.09D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=3.27D-08 Max=2.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.35D-09 Max=2.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 -- -1.00555 -0.92657 -0.89540 -0.79707 -0.73157 Alpha occ. eigenvalues -- -0.63716 -0.58851 -0.53388 -0.50169 -0.49796 Alpha occ. eigenvalues -- -0.49109 -0.48440 -0.44305 -0.44228 -0.35772 Alpha occ. eigenvalues -- -0.35272 -0.33274 Alpha virt. eigenvalues -- 0.03120 0.05058 0.05657 0.16755 0.17437 Alpha virt. eigenvalues -- 0.18005 0.21543 0.21928 0.22028 0.22174 Alpha virt. eigenvalues -- 0.22467 0.22672 0.23375 0.23815 0.23854 Alpha virt. eigenvalues -- 0.24153 0.24479 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.00555 -0.92657 -0.89540 -0.79707 -0.73157 1 1 C 1S 0.11450 0.54568 0.08700 -0.11037 -0.45426 2 1PX 0.02160 -0.07424 0.02265 0.09320 0.08112 3 1PY -0.02400 -0.13599 0.03624 0.05024 -0.19076 4 1PZ 0.01077 0.03685 0.00227 0.00413 0.16859 5 2 C 1S 0.29799 0.02718 0.46766 0.42101 -0.03657 6 1PX 0.10539 -0.08744 0.10357 0.00293 0.11646 7 1PY -0.07358 0.00346 0.03699 0.12251 -0.02479 8 1PZ -0.00157 -0.00316 0.01400 0.03340 0.02909 9 3 C 1S 0.53441 -0.16315 0.27696 -0.20938 0.11488 10 1PX -0.04817 -0.03391 -0.07408 -0.21133 0.02541 11 1PY -0.12330 0.04808 0.22177 0.24661 0.06761 12 1PZ -0.00440 0.00298 0.02449 0.02815 0.01506 13 4 C 1S 0.53651 -0.14447 -0.28194 -0.21644 -0.10560 14 1PX -0.04543 -0.04212 0.07844 -0.21879 -0.00756 15 1PY 0.12290 -0.06193 0.21762 -0.23585 0.08817 16 1PZ 0.00725 -0.00316 0.01935 -0.01310 0.01717 17 5 C 1S 0.30334 0.06689 -0.46334 0.41834 0.01147 18 1PX 0.10619 -0.08626 -0.10546 -0.00910 -0.12815 19 1PY 0.07101 -0.00329 0.04032 -0.12252 -0.01038 20 1PZ -0.00605 0.00280 0.02125 -0.03015 0.03498 21 6 C 1S 0.11890 0.55376 -0.04303 -0.08234 0.45462 22 1PX 0.02407 -0.06960 -0.03401 0.09345 -0.07673 23 1PY 0.02181 0.13280 0.05017 -0.06403 -0.18843 24 1PZ -0.00920 -0.03182 -0.00127 0.00398 0.17485 25 7 H 1S 0.04321 0.25924 0.04320 -0.07647 -0.28608 26 8 H 1S 0.11626 0.01418 0.23339 0.24206 -0.03803 27 9 H 1S 0.19994 -0.07672 0.15518 -0.12291 0.08698 28 10 H 1S 0.12608 0.04147 -0.22207 0.23276 0.00139 29 11 H 1S 0.05543 0.24649 -0.01978 -0.03338 0.30899 30 12 H 1S 0.11842 0.03182 -0.23135 0.24162 0.01922 31 13 H 1S 0.20099 -0.06686 -0.15798 -0.12772 -0.08184 32 14 H 1S 0.04440 0.26291 -0.01987 -0.06268 0.28673 33 15 H 1S 0.05154 0.24302 0.03803 -0.05441 -0.30928 34 16 H 1S 0.12323 0.01938 0.22450 0.23565 -0.01331 6 7 8 9 10 O O O O O Eigenvalues -- -0.63716 -0.58851 -0.53388 -0.50169 -0.49796 1 1 C 1S 0.08427 -0.00785 0.06769 -0.04037 0.06183 2 1PX -0.06551 -0.10723 -0.14049 -0.02619 0.31353 3 1PY -0.00610 0.05644 0.19305 -0.07031 -0.30601 4 1PZ -0.11889 -0.01249 0.33328 -0.29923 0.00226 5 2 C 1S -0.22599 -0.01516 -0.04183 0.00305 0.01505 6 1PX 0.17743 -0.00482 -0.03265 0.07276 -0.22327 7 1PY -0.17995 0.28249 -0.10633 -0.11527 0.00462 8 1PZ -0.08856 -0.01037 0.27789 0.33876 0.34443 9 3 C 1S 0.32001 -0.01816 0.04784 0.01147 -0.03710 10 1PX 0.14482 0.43422 0.04612 -0.08584 0.18421 11 1PY 0.20918 0.26644 0.01159 -0.00204 -0.12653 12 1PZ -0.01784 -0.00059 0.17973 0.25288 0.09765 13 4 C 1S -0.31964 -0.01868 -0.04748 0.00545 -0.03699 14 1PX -0.14008 0.42718 -0.03350 0.00252 0.20258 15 1PY 0.21228 -0.27725 0.01146 -0.03643 0.11107 16 1PZ -0.00873 -0.02635 0.18892 0.24574 0.01509 17 5 C 1S 0.22578 -0.01529 0.04337 -0.01092 0.01253 18 1PX -0.18566 -0.01106 0.04734 0.06037 -0.24576 19 1PY -0.17650 -0.28545 -0.11053 -0.10029 -0.04095 20 1PZ -0.07661 0.01290 0.31224 0.33183 -0.16135 21 6 C 1S -0.08638 -0.00380 -0.07213 -0.00201 0.06516 22 1PX 0.07365 -0.11514 0.14333 -0.20811 0.30468 23 1PY -0.01377 -0.06120 0.17379 -0.22231 0.24351 24 1PZ -0.11708 0.00911 0.34235 -0.27749 -0.13246 25 7 H 1S 0.04901 0.07010 0.26451 -0.10596 -0.27462 26 8 H 1S -0.16444 0.15233 -0.20254 -0.21386 -0.14993 27 9 H 1S 0.30718 0.33336 0.05966 -0.04912 0.04725 28 10 H 1S 0.21395 0.04815 -0.17093 -0.21477 0.16255 29 11 H 1S -0.11628 -0.00134 0.21992 -0.21523 -0.03948 30 12 H 1S 0.16509 0.15456 0.22095 0.20165 -0.05153 31 13 H 1S -0.30684 0.33365 -0.05888 0.00926 0.06007 32 14 H 1S -0.05737 0.08028 -0.25112 0.26668 -0.21962 33 15 H 1S 0.11895 0.00392 -0.20950 0.19711 0.04125 34 16 H 1S -0.21466 0.04823 0.14691 0.20109 0.27051 11 12 13 14 15 O O O O O Eigenvalues -- -0.49109 -0.48440 -0.44305 -0.44228 -0.35772 1 1 C 1S 0.05564 0.00788 -0.02450 -0.01121 -0.01550 2 1PX 0.27434 -0.06256 -0.00135 0.08857 -0.10185 3 1PY -0.24515 -0.20819 0.03395 0.25724 0.10599 4 1PZ -0.14642 0.16015 -0.14884 -0.43292 0.06600 5 2 C 1S -0.00076 -0.03543 -0.10567 0.01240 -0.01606 6 1PX 0.05792 0.24475 -0.16775 0.05056 0.11936 7 1PY -0.04934 -0.24193 0.34666 -0.20572 0.04281 8 1PZ -0.34344 0.16308 0.12263 0.11451 -0.14953 9 3 C 1S 0.00608 0.02685 -0.03939 0.00900 -0.02578 10 1PX -0.02152 -0.08546 0.41884 -0.09464 -0.04063 11 1PY 0.16010 0.42655 -0.00076 0.12952 0.03033 12 1PZ -0.03295 0.06715 0.05704 0.02695 0.44434 13 4 C 1S 0.00899 0.02284 0.04061 -0.00335 0.01905 14 1PX -0.00667 -0.11217 -0.41479 0.09806 0.11572 15 1PY -0.16600 -0.42092 -0.04249 -0.12100 -0.07926 16 1PZ 0.09589 -0.07074 0.06590 -0.06296 0.45549 17 5 C 1S -0.00363 -0.03176 0.10067 -0.03397 0.08979 18 1PX 0.07256 0.25026 0.18332 -0.05885 -0.35673 19 1PY 0.03252 0.23640 0.39737 0.05567 0.27692 20 1PZ 0.41999 -0.19193 0.04979 -0.15822 -0.02729 21 6 C 1S 0.06176 0.00843 0.01554 -0.01932 0.08634 22 1PX 0.24758 -0.05846 0.03797 0.11827 0.31084 23 1PY 0.19971 0.22572 -0.08172 -0.24692 -0.20749 24 1PZ 0.05249 -0.12511 0.05992 0.45279 -0.14979 25 7 H 1S -0.26800 -0.00845 -0.03557 -0.05645 0.14389 26 8 H 1S 0.12701 -0.23407 0.10213 -0.17675 0.11406 27 9 H 1S 0.05492 0.13322 0.27843 -0.00628 -0.03287 28 10 H 1S -0.31221 0.02733 -0.10524 0.09501 0.06409 29 11 H 1S 0.08963 -0.08385 0.05457 0.34501 -0.08302 30 12 H 1S 0.17030 -0.23739 -0.16862 -0.13114 -0.18891 31 13 H 1S 0.06754 0.12247 -0.25361 0.12581 0.12539 32 14 H 1S -0.20809 -0.02651 0.00727 -0.07698 -0.03344 33 15 H 1S 0.14458 -0.10864 0.10422 0.33068 -0.07369 34 16 H 1S -0.25990 0.01726 0.13597 0.03997 -0.14441 16 17 18 19 20 O O V V V Eigenvalues -- -0.35272 -0.33274 0.03120 0.05058 0.05657 1 1 C 1S -0.09486 0.09906 0.18614 -0.16084 0.03738 2 1PX -0.31540 0.37389 0.40445 -0.34983 0.08251 3 1PY -0.32448 0.13207 0.23917 -0.19971 0.04945 4 1PZ -0.18922 0.09182 0.13013 -0.10368 0.02765 5 2 C 1S -0.10318 0.08854 -0.19821 0.15711 -0.05658 6 1PX 0.35873 -0.32323 0.39575 -0.31490 0.11536 7 1PY 0.30000 -0.19673 0.26339 -0.20565 0.07492 8 1PZ 0.02875 -0.19787 0.11551 -0.10386 0.04908 9 3 C 1S 0.00213 0.02698 0.03924 0.00567 0.01881 10 1PX -0.08108 0.08035 -0.03507 0.03452 -0.02543 11 1PY -0.11754 -0.02327 -0.01162 -0.06767 0.03188 12 1PZ 0.25900 0.35841 0.26928 0.16373 -0.61443 13 4 C 1S 0.01667 -0.03018 0.04194 0.00522 0.02020 14 1PX -0.00794 -0.04712 -0.04276 -0.04689 0.00083 15 1PY 0.09470 -0.03326 0.02869 -0.05120 -0.05213 16 1PZ 0.22338 0.36192 -0.27787 -0.12175 0.62127 17 5 C 1S -0.05965 -0.07538 -0.14356 -0.18965 -0.11370 18 1PX 0.14849 0.26543 0.27143 0.35628 0.21569 19 1PY -0.17906 -0.16935 -0.19604 -0.25495 -0.15417 20 1PZ -0.17685 -0.21088 -0.09065 -0.13193 -0.09549 21 6 C 1S -0.05497 -0.08470 0.13161 0.19253 0.09649 22 1PX -0.14055 -0.31714 0.26576 0.40166 0.19857 23 1PY 0.30417 0.08539 -0.17219 -0.25033 -0.12495 24 1PZ 0.19206 0.09815 -0.10657 -0.14445 -0.07538 25 7 H 1S -0.06571 -0.11898 -0.00317 0.12004 0.02637 26 8 H 1S 0.16033 0.00679 0.04982 0.01354 -0.06833 27 9 H 1S -0.13009 0.08527 -0.08508 0.06803 -0.02568 28 10 H 1S 0.14237 0.14926 -0.04658 -0.02890 0.09690 29 11 H 1S 0.15103 0.02886 -0.02446 0.02194 0.00075 30 12 H 1S 0.00398 -0.02469 0.05369 0.03021 -0.06327 31 13 H 1S -0.06304 -0.07157 -0.06231 -0.08028 -0.05060 32 14 H 1S -0.14131 0.12570 0.02924 -0.12478 -0.01805 33 15 H 1S 0.13587 -0.03309 -0.03276 -0.01294 -0.01216 34 16 H 1S 0.00329 -0.14753 -0.02988 -0.03226 0.10289 21 22 23 24 25 V V V V V Eigenvalues -- 0.16755 0.17437 0.18005 0.21543 0.21928 1 1 C 1S -0.01977 -0.26199 0.08004 -0.04315 -0.06797 2 1PX 0.02123 -0.06873 -0.01395 -0.20321 0.06027 3 1PY 0.00821 0.50999 -0.19592 0.17179 -0.03973 4 1PZ -0.01903 -0.31004 0.10611 0.24080 -0.00436 5 2 C 1S 0.20652 -0.04155 -0.13526 -0.05051 -0.04211 6 1PX 0.32533 -0.14013 -0.31171 -0.07536 0.05318 7 1PY -0.29334 0.09569 0.27062 -0.08301 -0.17267 8 1PZ -0.07048 -0.00281 0.05136 0.24918 0.24987 9 3 C 1S -0.17133 0.07053 0.16981 0.12414 -0.21251 10 1PX 0.40298 -0.10057 -0.22937 -0.07466 -0.10430 11 1PY -0.14969 0.12205 0.36692 -0.13288 -0.10775 12 1PZ -0.01387 0.01250 0.03020 -0.03083 -0.06626 13 4 C 1S -0.17705 -0.06283 -0.16816 -0.11554 -0.15351 14 1PX 0.41456 0.07939 0.23823 0.07584 -0.12228 15 1PY 0.14614 0.11254 0.36004 -0.14105 0.15769 16 1PZ -0.01182 0.00778 0.01542 -0.02963 0.08718 17 5 C 1S 0.20828 0.02702 0.13354 0.06016 -0.08267 18 1PX 0.34782 0.11977 0.32229 0.08890 0.01240 19 1PY 0.28943 0.08133 0.25728 -0.09453 0.20253 20 1PZ 0.04872 -0.01822 0.03079 0.21401 -0.36162 21 6 C 1S -0.00364 0.26151 -0.08092 0.03684 -0.06474 22 1PX 0.03149 0.06068 0.02195 0.22848 0.12046 23 1PY 0.01669 0.50507 -0.19810 0.16460 0.06554 24 1PZ -0.00271 -0.31708 0.10238 0.21224 0.07629 25 7 H 1S 0.04381 -0.02591 -0.00278 -0.28724 0.10878 26 8 H 1S 0.01939 -0.05681 -0.07119 0.25748 0.29796 27 9 H 1S -0.17270 -0.04130 -0.15960 0.02912 0.28314 28 10 H 1S 0.04979 0.00814 0.07439 0.14950 -0.21906 29 11 H 1S 0.00130 0.11062 -0.03706 -0.27862 -0.04658 30 12 H 1S 0.02188 0.06571 0.06806 -0.25197 0.41772 31 13 H 1S -0.16984 0.05502 0.15942 -0.04339 0.28072 32 14 H 1S 0.04561 0.02256 0.00616 0.29003 0.18511 33 15 H 1S -0.00739 -0.10545 0.04141 0.29541 0.03793 34 16 H 1S 0.04816 -0.01318 -0.07538 -0.18528 -0.15082 26 27 28 29 30 V V V V V Eigenvalues -- 0.22028 0.22174 0.22467 0.22672 0.23375 1 1 C 1S 0.01043 -0.13451 -0.04163 0.06065 -0.05233 2 1PX 0.19938 0.20865 0.03775 -0.09382 -0.00420 3 1PY -0.13081 -0.19023 -0.01952 0.10537 0.01463 4 1PZ -0.23773 -0.22214 -0.03959 0.12821 0.01378 5 2 C 1S -0.11773 -0.04575 0.21125 -0.04753 0.06168 6 1PX -0.04518 0.00926 0.03743 0.12969 0.03870 7 1PY -0.10374 0.07219 0.00774 -0.03509 -0.14791 8 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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 1.15036 22 1PX 0.00000 0.98731 23 1PY 0.00000 0.00000 1.00888 24 1PZ 0.00000 0.00000 0.00000 1.10639 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.87615 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 0.87813 27 9 H 1S 0.00000 0.85982 28 10 H 1S 0.00000 0.00000 0.87190 29 11 H 1S 0.00000 0.00000 0.00000 0.87640 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87577 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 0.85998 32 14 H 1S 0.00000 0.87330 33 15 H 1S 0.00000 0.00000 0.87657 34 16 H 1S 0.00000 0.00000 0.00000 0.87166 Gross orbital populations: 1 1 1 C 1S 1.15423 2 1PX 0.98586 3 1PY 1.00621 4 1PZ 1.10016 5 2 C 1S 1.14286 6 1PX 0.94427 7 1PY 1.02642 8 1PZ 1.11154 9 3 C 1S 1.11254 10 1PX 1.02809 11 1PY 1.00522 12 1PZ 1.02061 13 4 C 1S 1.11237 14 1PX 1.02433 15 1PY 1.00591 16 1PZ 1.01768 17 5 C 1S 1.13859 18 1PX 0.94389 19 1PY 1.02750 20 1PZ 1.11907 21 6 C 1S 1.15036 22 1PX 0.98731 23 1PY 1.00888 24 1PZ 1.10639 25 7 H 1S 0.87615 26 8 H 1S 0.87813 27 9 H 1S 0.85982 28 10 H 1S 0.87190 29 11 H 1S 0.87640 30 12 H 1S 0.87577 31 13 H 1S 0.85998 32 14 H 1S 0.87330 33 15 H 1S 0.87657 34 16 H 1S 0.87166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.246459 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.225090 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166468 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.160295 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.229051 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.252941 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 0.876155 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878128 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859822 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871904 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.876396 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875770 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 0.859983 0.000000 0.000000 0.000000 14 H 0.000000 0.873302 0.000000 0.000000 15 H 0.000000 0.000000 0.876573 0.000000 16 H 0.000000 0.000000 0.000000 0.871662 Mulliken charges: 1 1 C -0.246459 2 C -0.225090 3 C -0.166468 4 C -0.160295 5 C -0.229051 6 C -0.252941 7 H 0.123845 8 H 0.121872 9 H 0.140178 10 H 0.128096 11 H 0.123604 12 H 0.124230 13 H 0.140017 14 H 0.126698 15 H 0.123427 16 H 0.128338 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000813 2 C 0.025120 3 C -0.026290 4 C -0.020278 5 C 0.023276 6 C -0.002640 APT charges: 1 1 C -0.246459 2 C -0.225090 3 C -0.166468 4 C -0.160295 5 C -0.229051 6 C -0.252941 7 H 0.123845 8 H 0.121872 9 H 0.140178 10 H 0.128096 11 H 0.123604 12 H 0.124230 13 H 0.140017 14 H 0.126698 15 H 0.123427 16 H 0.128338 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000813 2 C 0.025120 3 C -0.026290 4 C -0.020278 5 C 0.023276 6 C -0.002640 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2124 Y= -0.0084 Z= 0.0021 Tot= 0.2126 N-N= 1.384147252421D+02 E-N=-2.357708468928D+02 KE=-2.062346009729D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.005546 -1.019638 2 O -0.926572 -0.958631 3 O -0.895403 -0.919193 4 O -0.797070 -0.808903 5 O -0.731570 -0.769102 6 O -0.637163 -0.666655 7 O -0.588509 -0.578869 8 O -0.533877 -0.554138 9 O -0.501693 -0.519579 10 O -0.497956 -0.503348 11 O -0.491094 -0.511948 12 O -0.484403 -0.459646 13 O -0.443054 -0.445904 14 O -0.442279 -0.457426 15 O -0.357723 -0.384467 16 O -0.352723 -0.385774 17 O -0.332740 -0.368511 18 V 0.031202 -0.278998 19 V 0.050578 -0.269985 20 V 0.056574 -0.249146 21 V 0.167550 -0.183478 22 V 0.174373 -0.178208 23 V 0.180054 -0.169170 24 V 0.215427 -0.222687 25 V 0.219281 -0.225418 26 V 0.220283 -0.219624 27 V 0.221736 -0.220968 28 V 0.224674 -0.216527 29 V 0.226718 -0.218513 30 V 0.233752 -0.187992 31 V 0.238148 -0.234999 32 V 0.238536 -0.232685 33 V 0.241527 -0.225782 34 V 0.244790 -0.200878 Total kinetic energy from orbitals=-2.062346009729D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.543 0.553 45.598 1.490 3.306 20.083 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 0.023519228 0.063849033 0.010427715 2 6 0.001163770 -0.044992083 -0.007301632 3 6 0.005555082 -0.030327565 -0.004882319 4 6 -0.006268747 -0.030784781 0.005123035 5 6 -0.000849098 -0.051205849 -0.007130721 6 6 -0.023945022 0.069521976 0.003766749 7 1 -0.008622357 0.023432127 0.006641170 8 1 0.012863219 -0.011970022 -0.001420899 9 1 -0.001984902 -0.001343007 -0.000250532 10 1 -0.007447855 -0.007301544 0.007967009 11 1 0.006530408 0.009144636 -0.009182607 12 1 -0.013614457 -0.013163270 0.001934365 13 1 0.002066039 -0.001514171 0.000197470 14 1 0.009687956 0.024681436 -0.007004376 15 1 -0.008708252 0.013326983 0.010564863 16 1 0.010054987 -0.011353900 -0.009449290 ------------------------------------------------------------------- Cartesian Forces: Max 0.069521976 RMS 0.020449156 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.104395069 RMS 0.018394444 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 --- -0.00087 -0.00013 0.00448 0.01392 0.01465 Eigenvalues --- 0.01782 0.02084 0.02284 0.02466 0.02827 Eigenvalues --- 0.02887 0.03070 0.03162 0.04052 0.04471 Eigenvalues --- 0.04922 0.05546 0.06591 0.06913 0.06980 Eigenvalues --- 0.07376 0.09827 0.10446 0.11155 0.11321 Eigenvalues --- 0.12280 0.23565 0.23899 0.24056 0.24074 Eigenvalues --- 0.24123 0.24896 0.25002 0.26273 0.26751 Eigenvalues --- 0.27526 0.33899 0.36735 0.36855 0.72385 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D30 D29 D33 D31 D32 1 0.21194 0.20861 0.20675 0.20458 0.20342 D34 D38 D35 D23 D39 1 0.19939 -0.19603 -0.19577 -0.19485 -0.19329 RFO step: Lambda0=3.427722134D-06 Lambda=-5.30222020D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.08411580 RMS(Int)= 0.00437861 Iteration 2 RMS(Cart)= 0.00431582 RMS(Int)= 0.00204683 Iteration 3 RMS(Cart)= 0.00001199 RMS(Int)= 0.00204680 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00204680 Iteration 1 RMS(Cart)= 0.00009676 RMS(Int)= 0.00001509 Iteration 2 RMS(Cart)= 0.00000531 RMS(Int)= 0.00001551 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00001558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05903 -0.10440 0.00000 0.00000 0.00000 4.05903 R2 2.89998 -0.03129 0.00000 -0.07685 -0.07792 2.82207 R3 2.08761 -0.01336 0.00000 -0.02462 -0.02462 2.06299 R4 2.09199 -0.01150 0.00000 -0.02289 -0.02289 2.06910 R5 2.83620 -0.02644 0.00000 -0.04448 -0.04411 2.79209 R6 2.09340 -0.01080 0.00000 -0.02490 -0.02490 2.06849 R7 2.09845 -0.01091 0.00000 -0.02542 -0.02542 2.07303 R8 2.52651 -0.00291 0.00000 0.00189 0.00298 2.52950 R9 2.05700 -0.00011 0.00000 0.00667 0.00667 2.06367 R10 2.83621 -0.02546 0.00000 -0.04201 -0.04112 2.79509 R11 2.05706 -0.00022 0.00000 0.00703 0.00703 2.06409 R12 3.96615 -0.10409 0.00000 0.00000 0.00000 3.96615 R13 2.09849 -0.00912 0.00000 -0.02130 -0.02130 2.07719 R14 2.09357 -0.01125 0.00000 -0.02547 -0.02547 2.06810 R15 2.09208 -0.00986 0.00000 -0.01958 -0.01958 2.07250 R16 2.08762 -0.01375 0.00000 -0.02495 -0.02495 2.06267 A1 1.81559 0.01119 0.00000 -0.01404 -0.02039 1.79520 A2 2.08320 -0.02206 0.00000 -0.09196 -0.08978 1.99343 A3 1.86721 -0.00387 0.00000 -0.02498 -0.02242 1.84479 A4 1.92460 0.00615 0.00000 0.05063 0.05114 1.97575 A5 1.91304 0.00198 0.00000 0.04568 0.04517 1.95822 A6 1.85626 0.00740 0.00000 0.04171 0.03614 1.89240 A7 2.12980 -0.01821 0.00000 -0.09359 -0.09510 2.03470 A8 1.82326 -0.00462 0.00000 -0.01582 -0.01360 1.80966 A9 1.82566 -0.00498 0.00000 -0.03265 -0.03185 1.79381 A10 1.92059 0.01403 0.00000 0.05664 0.05486 1.97544 A11 1.89546 0.01198 0.00000 0.06057 0.05633 1.95178 A12 1.84936 0.00308 0.00000 0.03565 0.03268 1.88204 A13 2.15388 0.00444 0.00000 0.03509 0.03401 2.18789 A14 2.00580 -0.00467 0.00000 -0.01656 -0.01606 1.98974 A15 2.12340 0.00022 0.00000 -0.01855 -0.01798 2.10541 A16 2.15394 0.00569 0.00000 0.04042 0.03989 2.19383 A17 2.12334 -0.00023 0.00000 -0.01962 -0.01933 2.10401 A18 2.00579 -0.00546 0.00000 -0.02084 -0.02061 1.98518 A19 2.15804 -0.01885 0.00000 -0.09104 -0.09215 2.06590 A20 1.89556 0.00870 0.00000 0.04751 0.04513 1.94070 A21 1.92044 0.01580 0.00000 0.05949 0.05678 1.97722 A22 1.73859 -0.00065 0.00000 -0.00750 -0.00672 1.73187 A23 1.87367 -0.00604 0.00000 -0.02690 -0.02539 1.84828 A24 1.84912 0.00233 0.00000 0.03041 0.02813 1.87726 A25 1.84847 0.01050 0.00000 -0.01458 -0.02135 1.82711 A26 1.91305 0.00125 0.00000 0.03979 0.03940 1.95246 A27 1.92451 0.00793 0.00000 0.05743 0.05712 1.98163 A28 1.77789 0.00004 0.00000 -0.00305 -0.00035 1.77755 A29 2.13250 -0.02483 0.00000 -0.10539 -0.10266 2.02984 A30 1.85604 0.00591 0.00000 0.03464 0.03001 1.88605 D1 0.73387 -0.00095 0.00000 0.14314 0.14082 0.87469 D2 2.92197 0.00051 0.00000 0.13642 0.13602 3.05799 D3 -1.42144 0.00027 0.00000 0.15732 0.15513 -1.26631 D4 2.88734 0.00182 0.00000 0.13703 0.13542 3.02276 D5 -1.20774 0.00328 0.00000 0.13031 0.13062 -1.07713 D6 0.73203 0.00304 0.00000 0.15121 0.14973 0.88176 D7 -1.29028 -0.00670 0.00000 0.10869 0.10864 -1.18165 D8 0.89782 -0.00523 0.00000 0.10197 0.10384 1.00165 D9 2.83759 -0.00547 0.00000 0.12288 0.12295 2.96054 D10 -0.70696 -0.01750 0.00000 -0.17012 -0.17136 -0.87833 D11 1.19857 -0.01192 0.00000 -0.16361 -0.16572 1.03286 D12 -3.04707 0.00065 0.00000 -0.06430 -0.06291 -3.10998 D13 -2.96057 -0.00169 0.00000 -0.07857 -0.07760 -3.03817 D14 -1.05503 0.00388 0.00000 -0.07207 -0.07195 -1.12698 D15 0.98251 0.01646 0.00000 0.02725 0.03085 1.01336 D16 1.28476 -0.01546 0.00000 -0.18602 -0.18852 1.09624 D17 -3.09289 -0.00988 0.00000 -0.17951 -0.18287 3.00742 D18 -1.05535 0.00269 0.00000 -0.08020 -0.08007 -1.13542 D19 -0.27504 -0.00007 0.00000 -0.04695 -0.04572 -0.32077 D20 2.88263 0.00069 0.00000 -0.04564 -0.04361 2.83902 D21 -2.41845 0.00811 0.00000 -0.00117 0.00089 -2.41757 D22 0.73922 0.00887 0.00000 0.00015 0.00300 0.74222 D23 1.84766 -0.01004 0.00000 -0.10911 -0.11195 1.73571 D24 -1.27785 -0.00928 0.00000 -0.10780 -0.10983 -1.38769 D25 0.02590 0.00173 0.00000 0.01592 0.01842 0.04431 D26 -3.13290 0.00095 0.00000 0.01305 0.01493 -3.11797 D27 -3.13283 0.00088 0.00000 0.01458 0.01623 -3.11660 D28 -0.00844 0.00010 0.00000 0.01172 0.01274 0.00430 D29 -0.17398 -0.00188 0.00000 -0.02636 -0.02518 -0.19916 D30 1.84772 -0.00805 0.00000 -0.05728 -0.05926 1.78846 D31 -2.41870 0.00831 0.00000 0.03854 0.04062 -2.37807 D32 2.98376 -0.00119 0.00000 -0.02363 -0.02186 2.96191 D33 -1.27772 -0.00736 0.00000 -0.05456 -0.05594 -1.33366 D34 0.73905 0.00900 0.00000 0.04126 0.04394 0.78299 D35 0.65680 0.00051 0.00000 0.12790 0.12519 0.78198 D36 -1.34358 -0.00468 0.00000 0.09062 0.08980 -1.25378 D37 2.87729 0.00180 0.00000 0.10824 0.10664 2.98393 D38 -1.43934 0.00043 0.00000 0.12395 0.12233 -1.31701 D39 2.84347 -0.00477 0.00000 0.08666 0.08694 2.93041 D40 0.78116 0.00171 0.00000 0.10428 0.10378 0.88493 D41 2.92094 -0.00008 0.00000 0.10175 0.10179 3.02273 D42 0.92056 -0.00527 0.00000 0.06447 0.06641 0.98697 D43 -1.14175 0.00121 0.00000 0.08209 0.08324 -1.05851 Item Value Threshold Converged? Maximum Force 0.032651 0.000450 NO RMS Force 0.009531 0.000300 NO Maximum Displacement 0.293714 0.001800 NO RMS Displacement 0.085213 0.001200 NO Predicted change in Energy=-2.663916D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639113 -1.819130 -0.458880 2 6 0 -1.519362 0.039744 0.160335 3 6 0 -0.670321 1.243589 0.046622 4 6 0 0.663408 1.242876 -0.066921 5 6 0 1.521689 0.041284 -0.152101 6 6 0 0.665009 -1.827936 0.268687 7 1 0 -1.253757 -2.696972 -0.250585 8 1 0 -2.437099 0.102055 -0.432981 9 1 0 -1.225417 2.183449 0.079782 10 1 0 1.846675 -0.142454 -1.185964 11 1 0 0.526936 -1.772835 1.355285 12 1 0 2.419911 0.106223 0.469734 13 1 0 1.216261 2.183166 -0.124038 14 1 0 1.280485 -2.702363 0.049654 15 1 0 -0.507520 -1.738069 -1.542839 16 1 0 -1.804670 -0.161437 1.200305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.147948 0.000000 3 C 3.104312 1.477512 0.000000 4 C 3.350533 2.502729 1.338553 0.000000 5 C 2.867808 3.057059 2.507975 1.479097 0.000000 6 C 1.493374 2.876012 3.356588 3.089097 2.098797 7 H 1.091686 2.780111 3.994590 4.385391 3.900108 8 H 2.631421 1.094599 2.157457 3.323945 3.969205 9 H 4.080999 2.165263 1.092048 2.115150 3.491309 10 H 3.085294 3.629866 3.126605 2.138111 1.099204 11 H 2.157084 2.983402 3.499262 3.337035 2.559838 12 H 3.731881 3.951964 3.319963 2.159926 1.094394 13 H 4.424128 3.486941 2.114503 1.092270 2.163731 14 H 2.173376 3.920529 4.401839 3.994907 2.761608 15 H 1.094922 2.661812 3.382776 3.526391 3.036105 16 H 2.619039 1.097002 2.142855 3.109560 3.596493 6 7 8 9 10 6 C 0.000000 7 H 2.169453 0.000000 8 H 3.720252 3.044359 0.000000 9 H 4.438537 4.891672 2.462376 0.000000 10 H 2.520555 4.124703 4.356316 4.055822 0.000000 11 H 1.096720 2.569770 3.936828 4.511079 3.295117 12 H 2.619365 4.676814 4.940187 4.213710 1.769682 13 H 4.067807 5.471083 4.215863 2.450171 2.633177 14 H 1.091517 2.551971 4.681680 5.491049 2.898354 15 H 2.159751 1.773776 2.888099 4.304251 2.866283 16 H 3.121609 2.972798 1.771163 2.662630 4.361990 11 12 13 14 15 11 H 0.000000 12 H 2.810411 0.000000 13 H 4.279428 2.472859 0.000000 14 H 1.771026 3.059887 4.889037 0.000000 15 H 3.077406 4.002713 4.512261 2.581251 0.000000 16 H 2.838487 4.295632 4.046859 4.159145 3.419533 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576071 0.667781 -0.390075 2 6 0 0.317372 1.520626 0.158748 3 6 0 1.500171 0.645205 0.025831 4 6 0 1.469499 -0.690038 -0.063114 5 6 0 0.249029 -1.524894 -0.097661 6 6 0 -1.589566 -0.622739 0.361285 7 1 0 -2.434978 1.303893 -0.167769 8 1 0 0.380562 2.426194 -0.452890 9 1 0 2.451495 1.181426 0.021543 10 1 0 0.028589 -1.864386 -1.119621 11 1 0 -1.499867 -0.466518 1.443110 12 1 0 0.314235 -2.413055 0.538434 13 1 0 2.396483 -1.262973 -0.137276 14 1 0 -2.482156 -1.223965 0.179023 15 1 0 -1.529487 0.515293 -1.473326 16 1 0 0.152522 1.828450 1.198691 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4642781 3.2540568 2.0574834 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 139.5296271772 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\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.008066 0.001026 0.003386 Ang= 1.01 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) = 0.171726226780 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0083 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 -0.002112321 0.066316232 0.015124599 2 6 0.013474721 -0.059036223 -0.015354785 3 6 0.005985912 -0.016545063 -0.003724544 4 6 -0.005893616 -0.016691158 0.004418492 5 6 -0.014081096 -0.064944591 0.002232453 6 6 0.002334178 0.072900329 -0.002508870 7 1 -0.008196558 0.015100926 0.006378105 8 1 0.008167159 -0.007832002 -0.003468368 9 1 -0.000959207 -0.000129783 -0.000080437 10 1 -0.005169490 -0.004995536 0.004113035 11 1 0.005412952 0.006663794 -0.004422616 12 1 -0.008924317 -0.008541006 0.003909807 13 1 0.001029836 -0.000206249 -0.000073858 14 1 0.008771791 0.015973109 -0.006798590 15 1 -0.006974159 0.009737560 0.005454250 16 1 0.007134213 -0.007770337 -0.005198672 ------------------------------------------------------------------- Cartesian Forces: Max 0.072900329 RMS 0.020633109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098591931 RMS 0.016042356 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 --- -0.00088 -0.00017 0.00450 0.01391 0.01466 Eigenvalues --- 0.01783 0.02080 0.02277 0.02462 0.02827 Eigenvalues --- 0.02889 0.03062 0.03160 0.04040 0.04458 Eigenvalues --- 0.04938 0.05529 0.06543 0.06872 0.06951 Eigenvalues --- 0.07336 0.09801 0.10434 0.11064 0.11273 Eigenvalues --- 0.12271 0.23558 0.23898 0.24056 0.24073 Eigenvalues --- 0.24122 0.24894 0.24997 0.26272 0.26747 Eigenvalues --- 0.27523 0.33941 0.36718 0.36880 0.72319 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D23 D24 D30 D29 D33 1 0.20862 0.20509 -0.20447 -0.20203 -0.20031 D19 D32 D31 D21 D20 1 0.19856 -0.19788 -0.19611 0.19555 0.19503 RFO step: Lambda0=7.964015776D-07 Lambda=-2.97969678D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.07691464 RMS(Int)= 0.00543318 Iteration 2 RMS(Cart)= 0.00464325 RMS(Int)= 0.00192507 Iteration 3 RMS(Cart)= 0.00002698 RMS(Int)= 0.00192489 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00192489 Iteration 1 RMS(Cart)= 0.00016835 RMS(Int)= 0.00002152 Iteration 2 RMS(Cart)= 0.00000563 RMS(Int)= 0.00002188 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00002191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05903 -0.09841 0.00000 0.00000 0.00000 4.05903 R2 2.82207 -0.01277 0.00000 -0.05884 -0.05946 2.76261 R3 2.06299 -0.00631 0.00000 -0.01370 -0.01370 2.04929 R4 2.06910 -0.00552 0.00000 -0.01499 -0.01499 2.05411 R5 2.79209 -0.01325 0.00000 -0.02782 -0.02705 2.76504 R6 2.06849 -0.00541 0.00000 -0.01650 -0.01650 2.05199 R7 2.07303 -0.00536 0.00000 -0.01785 -0.01785 2.05518 R8 2.52950 -0.00418 0.00000 -0.00096 0.00043 2.52992 R9 2.06367 0.00037 0.00000 0.00808 0.00808 2.07175 R10 2.79509 -0.01282 0.00000 -0.02681 -0.02584 2.76924 R11 2.06409 0.00035 0.00000 0.00790 0.00790 2.07199 R12 3.96615 -0.09859 0.00000 0.00000 0.00000 3.96615 R13 2.07719 -0.00456 0.00000 -0.01632 -0.01632 2.06088 R14 2.06810 -0.00561 0.00000 -0.01622 -0.01622 2.05188 R15 2.07250 -0.00473 0.00000 -0.01323 -0.01323 2.05928 R16 2.06267 -0.00649 0.00000 -0.01324 -0.01324 2.04942 A1 1.79520 0.00794 0.00000 0.05679 0.05687 1.85208 A2 1.99343 -0.01787 0.00000 -0.12567 -0.12465 1.86877 A3 1.84479 -0.00193 0.00000 -0.06240 -0.06660 1.77819 A4 1.97575 0.00556 0.00000 0.03724 0.03760 2.01334 A5 1.95822 0.00092 0.00000 0.04728 0.04855 2.00676 A6 1.89240 0.00452 0.00000 0.03856 0.02966 1.92206 A7 2.03470 -0.01040 0.00000 -0.05107 -0.05395 1.98075 A8 1.80966 -0.00438 0.00000 -0.03815 -0.03734 1.77232 A9 1.79381 -0.00313 0.00000 -0.02772 -0.02585 1.76796 A10 1.97544 0.00898 0.00000 0.03076 0.02803 2.00348 A11 1.95178 0.00560 0.00000 0.04032 0.03978 1.99157 A12 1.88204 0.00237 0.00000 0.04231 0.04000 1.92204 A13 2.18789 -0.00014 0.00000 0.04493 0.04554 2.23343 A14 1.98974 -0.00083 0.00000 -0.02067 -0.02097 1.96877 A15 2.10541 0.00096 0.00000 -0.02414 -0.02446 2.08095 A16 2.19383 0.00066 0.00000 0.04472 0.04553 2.23936 A17 2.10401 0.00067 0.00000 -0.02395 -0.02437 2.07964 A18 1.98518 -0.00134 0.00000 -0.02064 -0.02105 1.96413 A19 2.06590 -0.01057 0.00000 -0.05498 -0.05731 2.00859 A20 1.94070 0.00385 0.00000 0.03732 0.03758 1.97827 A21 1.97722 0.00975 0.00000 0.02993 0.02614 2.00336 A22 1.73187 0.00006 0.00000 -0.00186 0.00003 1.73190 A23 1.84828 -0.00570 0.00000 -0.04814 -0.04811 1.80018 A24 1.87726 0.00200 0.00000 0.04000 0.03844 1.91569 A25 1.82711 0.00744 0.00000 0.04832 0.04804 1.87516 A26 1.95246 0.00033 0.00000 0.04134 0.04179 1.99425 A27 1.98163 0.00640 0.00000 0.03665 0.03600 2.01763 A28 1.77755 0.00100 0.00000 -0.03200 -0.03569 1.74186 A29 2.02984 -0.01957 0.00000 -0.13436 -0.13255 1.89729 A30 1.88605 0.00369 0.00000 0.03454 0.02835 1.91440 D1 0.87469 -0.00186 0.00000 -0.09946 -0.09839 0.77629 D2 3.05799 -0.00043 0.00000 -0.12270 -0.12204 2.93595 D3 -1.26631 -0.00048 0.00000 -0.09979 -0.09979 -1.36610 D4 3.02276 0.00034 0.00000 -0.08563 -0.08725 2.93551 D5 -1.07713 0.00177 0.00000 -0.10887 -0.11089 -1.18802 D6 0.88176 0.00172 0.00000 -0.08596 -0.08864 0.79312 D7 -1.18165 -0.00558 0.00000 -0.15172 -0.14802 -1.32967 D8 1.00165 -0.00415 0.00000 -0.17496 -0.17166 0.82999 D9 2.96054 -0.00420 0.00000 -0.15205 -0.14941 2.81113 D10 -0.87833 -0.01575 0.00000 0.04587 0.04909 -0.82924 D11 1.03286 -0.01059 0.00000 0.05129 0.05275 1.08561 D12 -3.10998 -0.00060 0.00000 0.15682 0.15925 -2.95073 D13 -3.03817 -0.00230 0.00000 0.14088 0.14305 -2.89511 D14 -1.12698 0.00286 0.00000 0.14630 0.14672 -0.98027 D15 1.01336 0.01284 0.00000 0.25183 0.25322 1.26658 D16 1.09624 -0.01330 0.00000 0.02421 0.02546 1.12170 D17 3.00742 -0.00814 0.00000 0.02964 0.02912 3.03654 D18 -1.13542 0.00185 0.00000 0.13517 0.13562 -0.99979 D19 -0.32077 -0.00099 0.00000 0.05634 0.05586 -0.26491 D20 2.83902 -0.00048 0.00000 0.04901 0.04799 2.88701 D21 -2.41757 0.00574 0.00000 0.12316 0.12502 -2.29255 D22 0.74222 0.00625 0.00000 0.11583 0.11715 0.85937 D23 1.73571 -0.00826 0.00000 0.01423 0.01297 1.74868 D24 -1.38769 -0.00775 0.00000 0.00690 0.00510 -1.38258 D25 0.04431 0.00011 0.00000 -0.01387 -0.01538 0.02893 D26 -3.11797 -0.00055 0.00000 -0.00594 -0.00688 -3.12486 D27 -3.11660 -0.00045 0.00000 -0.00599 -0.00697 -3.12357 D28 0.00430 -0.00111 0.00000 0.00194 0.00152 0.00582 D29 -0.19916 -0.00268 0.00000 0.03107 0.03049 -0.16867 D30 1.78846 -0.00667 0.00000 0.02060 0.01968 1.80814 D31 -2.37807 0.00576 0.00000 0.12170 0.12348 -2.25460 D32 2.96191 -0.00209 0.00000 0.02371 0.02255 2.98446 D33 -1.33366 -0.00608 0.00000 0.01324 0.01174 -1.32192 D34 0.78299 0.00635 0.00000 0.11433 0.11554 0.89853 D35 0.78198 -0.00078 0.00000 -0.07837 -0.07776 0.70422 D36 -1.25378 -0.00426 0.00000 -0.12864 -0.12644 -1.38021 D37 2.98393 0.00016 0.00000 -0.08369 -0.08458 2.89935 D38 -1.31701 -0.00029 0.00000 -0.09574 -0.09568 -1.41269 D39 2.93041 -0.00378 0.00000 -0.14602 -0.14435 2.78606 D40 0.88493 0.00065 0.00000 -0.10106 -0.10250 0.78244 D41 3.02273 -0.00085 0.00000 -0.12443 -0.12333 2.89940 D42 0.98697 -0.00433 0.00000 -0.17471 -0.17201 0.81497 D43 -1.05851 0.00009 0.00000 -0.12975 -0.13015 -1.18866 Item Value Threshold Converged? Maximum Force 0.014305 0.000450 NO RMS Force 0.005767 0.000300 NO Maximum Displacement 0.284143 0.001800 NO RMS Displacement 0.078150 0.001200 NO Predicted change in Energy=-1.542329D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642225 -1.809235 -0.408816 2 6 0 -1.567622 0.048215 0.145440 3 6 0 -0.670302 1.199602 0.045078 4 6 0 0.663821 1.196798 -0.066438 5 6 0 1.565938 0.044987 -0.149950 6 6 0 0.671798 -1.815030 0.231881 7 1 0 -1.312859 -2.603603 -0.100223 8 1 0 -2.420096 0.075385 -0.526613 9 1 0 -1.202663 2.157394 0.079020 10 1 0 1.935433 -0.142336 -1.158774 11 1 0 0.639208 -1.785165 1.320706 12 1 0 2.397817 0.066850 0.547535 13 1 0 1.197705 2.153202 -0.116035 14 1 0 1.347654 -2.598898 -0.092043 15 1 0 -0.623880 -1.735361 -1.493137 16 1 0 -1.896612 -0.171616 1.158463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.147948 0.000000 3 C 3.043010 1.463198 0.000000 4 C 3.295332 2.518625 1.338778 0.000000 5 C 2.895019 3.147454 2.524270 1.465420 0.000000 6 C 1.461911 2.914473 3.305168 3.026576 2.098797 7 H 1.084436 2.675331 3.859840 4.283859 3.912158 8 H 2.593549 1.085866 2.156959 3.313589 4.003907 9 H 4.035619 2.141551 1.096324 2.104203 3.489963 10 H 3.159954 3.742817 3.168582 2.145571 1.090570 11 H 2.152649 3.100424 3.500125 3.288902 2.524107 12 H 3.698129 3.985816 3.308919 2.158816 1.085811 13 H 4.378581 3.485164 2.103511 1.096450 2.140401 14 H 2.164147 3.944926 4.303435 3.856888 2.653513 15 H 1.086990 2.599371 3.313951 3.505880 3.125556 16 H 2.590685 1.087555 2.150280 3.150993 3.707845 6 7 8 9 10 6 C 0.000000 7 H 2.161251 0.000000 8 H 3.702539 2.929976 0.000000 9 H 4.395125 4.765644 2.486703 0.000000 10 H 2.515671 4.210673 4.406548 4.082713 0.000000 11 H 1.089722 2.549402 4.029091 4.525267 3.244519 12 H 2.572985 4.617362 4.936208 4.189671 1.780181 13 H 4.018021 5.378697 4.192180 2.408284 2.626984 14 H 1.084508 2.660530 4.640752 5.399601 2.741914 15 H 2.158893 1.780098 2.727519 4.237948 3.033086 16 H 3.186862 2.799932 1.781720 2.659145 4.478283 11 12 13 14 15 11 H 0.000000 12 H 2.668419 0.000000 13 H 4.229288 2.496690 0.000000 14 H 1.777616 2.935663 4.754526 0.000000 15 H 3.084735 4.067304 4.509491 2.568211 0.000000 16 H 3.010024 4.344217 4.074791 4.240368 3.331085 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.549499 0.690853 -0.343545 2 6 0 0.351208 1.563989 0.144950 3 6 0 1.469896 0.627949 0.029563 4 6 0 1.421024 -0.707024 -0.058681 5 6 0 0.238866 -1.572228 -0.095851 6 6 0 -1.580279 -0.611545 0.319776 7 1 0 -2.313142 1.392109 -0.025601 8 1 0 0.387602 2.403932 -0.542275 9 1 0 2.444932 1.129177 0.028764 10 1 0 0.012388 -1.951964 -1.092771 11 1 0 -1.519815 -0.562019 1.406692 12 1 0 0.252817 -2.392775 0.615130 13 1 0 2.358007 -1.272656 -0.124444 14 1 0 -2.394052 -1.266638 0.028599 15 1 0 -1.505734 0.652243 -1.428967 16 1 0 0.169701 1.916637 1.157605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3309051 3.3903588 2.0624663 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 139.8990705092 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\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.001109 0.000550 0.006139 Ang= -0.72 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) = 0.156737106439 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0075 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 -0.025968424 0.069061701 0.008707319 2 6 0.024284510 -0.068321540 -0.016003906 3 6 0.005681921 -0.006416510 -0.002365401 4 6 -0.005311663 -0.006537123 0.002885619 5 6 -0.024735565 -0.072722771 0.005553830 6 6 0.025647067 0.074139486 0.001196716 7 1 -0.005416999 0.008961221 0.004922324 8 1 0.004360553 -0.005221137 -0.002909736 9 1 -0.000439991 0.000497792 0.000047932 10 1 -0.003392298 -0.003332727 0.001234919 11 1 0.002443565 0.004307889 -0.001422773 12 1 -0.004877164 -0.005652887 0.003316083 13 1 0.000468147 0.000463843 -0.000282804 14 1 0.005625460 0.009638513 -0.005314310 15 1 -0.003085252 0.006370347 0.001951114 16 1 0.004716134 -0.005236099 -0.001516928 ------------------------------------------------------------------- Cartesian Forces: Max 0.074139486 RMS 0.022288142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093401698 RMS 0.014492982 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.00090 -0.00015 0.00454 0.01387 0.01456 Eigenvalues --- 0.01776 0.02070 0.02225 0.02454 0.02823 Eigenvalues --- 0.02887 0.03052 0.03156 0.03988 0.04431 Eigenvalues --- 0.04981 0.05511 0.06441 0.06791 0.06893 Eigenvalues --- 0.07253 0.09804 0.10410 0.10945 0.11249 Eigenvalues --- 0.12258 0.23557 0.23897 0.24055 0.24073 Eigenvalues --- 0.24120 0.24894 0.24995 0.26271 0.26745 Eigenvalues --- 0.27519 0.34043 0.36680 0.36972 0.72315 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D30 D29 D33 D31 D32 1 0.21630 0.21197 0.20981 0.20887 0.20548 D39 D38 D34 D36 D35 1 -0.20296 -0.20275 0.20238 -0.20072 -0.20051 RFO step: Lambda0=2.155628636D-05 Lambda=-1.36393124D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.972 Iteration 1 RMS(Cart)= 0.11016668 RMS(Int)= 0.01976199 Iteration 2 RMS(Cart)= 0.02096278 RMS(Int)= 0.00406967 Iteration 3 RMS(Cart)= 0.00035092 RMS(Int)= 0.00405648 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00405648 Iteration 1 RMS(Cart)= 0.00038870 RMS(Int)= 0.00005883 Iteration 2 RMS(Cart)= 0.00001693 RMS(Int)= 0.00006004 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00006015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05903 -0.09292 0.00000 0.00000 0.00000 4.05903 R2 2.76261 0.00183 0.00000 -0.03254 -0.03549 2.72712 R3 2.04929 -0.00181 0.00000 -0.01273 -0.01273 2.03656 R4 2.05411 -0.00157 0.00000 -0.01455 -0.01455 2.03956 R5 2.76504 -0.00451 0.00000 -0.01015 -0.00758 2.75746 R6 2.05199 -0.00175 0.00000 -0.01537 -0.01537 2.03662 R7 2.05518 -0.00178 0.00000 -0.01596 -0.01596 2.03922 R8 2.52992 -0.00490 0.00000 0.00022 0.00418 2.53410 R9 2.07175 0.00065 0.00000 0.00492 0.00492 2.07667 R10 2.76924 -0.00455 0.00000 -0.00845 -0.00604 2.76320 R11 2.07199 0.00065 0.00000 0.00506 0.00506 2.07705 R12 3.96615 -0.09340 0.00000 0.00000 0.00000 3.96615 R13 2.06088 -0.00172 0.00000 -0.01746 -0.01746 2.04342 R14 2.05188 -0.00172 0.00000 -0.01235 -0.01235 2.03953 R15 2.05928 -0.00138 0.00000 -0.01527 -0.01527 2.04401 R16 2.04942 -0.00187 0.00000 -0.01075 -0.01075 2.03868 A1 1.85208 0.00600 0.00000 -0.05795 -0.07265 1.77942 A2 1.86877 -0.01261 0.00000 -0.10257 -0.09349 1.77528 A3 1.77819 -0.00096 0.00000 -0.02183 -0.01559 1.76259 A4 2.01334 0.00351 0.00000 0.05779 0.05356 2.06690 A5 2.00676 -0.00001 0.00000 0.04788 0.04535 2.05211 A6 1.92206 0.00236 0.00000 0.04494 0.03679 1.95885 A7 1.98075 -0.00452 0.00000 -0.08100 -0.08764 1.89311 A8 1.77232 -0.00416 0.00000 -0.01925 -0.01561 1.75671 A9 1.76796 -0.00189 0.00000 -0.04054 -0.03968 1.72828 A10 2.00348 0.00499 0.00000 0.02831 0.02712 2.03060 A11 1.99157 0.00229 0.00000 0.03169 0.02696 2.01853 A12 1.92204 0.00166 0.00000 0.06563 0.06281 1.98485 A13 2.23343 -0.00337 0.00000 0.01826 0.01638 2.24980 A14 1.96877 0.00155 0.00000 -0.00454 -0.00362 1.96515 A15 2.08095 0.00182 0.00000 -0.01370 -0.01274 2.06820 A16 2.23936 -0.00296 0.00000 0.02071 0.01862 2.25797 A17 2.07964 0.00167 0.00000 -0.01418 -0.01311 2.06653 A18 1.96413 0.00129 0.00000 -0.00657 -0.00556 1.95858 A19 2.00859 -0.00441 0.00000 -0.07993 -0.08780 1.92079 A20 1.97827 0.00136 0.00000 0.03740 0.03598 2.01425 A21 2.00336 0.00528 0.00000 0.01574 0.01270 2.01607 A22 1.73190 0.00017 0.00000 0.00103 0.00342 1.73533 A23 1.80018 -0.00518 0.00000 -0.04446 -0.04249 1.75768 A24 1.91569 0.00154 0.00000 0.06334 0.06124 1.97693 A25 1.87516 0.00582 0.00000 -0.06933 -0.08532 1.78984 A26 1.99425 -0.00035 0.00000 0.04812 0.04726 2.04151 A27 2.01763 0.00374 0.00000 0.04701 0.04107 2.05870 A28 1.74186 0.00085 0.00000 0.01554 0.02226 1.76412 A29 1.89729 -0.01357 0.00000 -0.10913 -0.10114 1.79615 A30 1.91440 0.00211 0.00000 0.04662 0.04114 1.95554 D1 0.77629 -0.00106 0.00000 0.20753 0.20319 0.97948 D2 2.93595 -0.00017 0.00000 0.18583 0.18344 3.11939 D3 -1.36610 -0.00026 0.00000 0.23732 0.23357 -1.13252 D4 2.93551 -0.00050 0.00000 0.18668 0.18618 3.12168 D5 -1.18802 0.00039 0.00000 0.16497 0.16642 -1.02160 D6 0.79312 0.00030 0.00000 0.21647 0.21656 1.00968 D7 -1.32967 -0.00310 0.00000 0.18802 0.18781 -1.14186 D8 0.82999 -0.00221 0.00000 0.16632 0.16806 0.99805 D9 2.81113 -0.00231 0.00000 0.21781 0.21819 3.02932 D10 -0.82924 -0.01177 0.00000 -0.26665 -0.26351 -1.09275 D11 1.08561 -0.00748 0.00000 -0.26511 -0.26689 0.81872 D12 -2.95073 -0.00112 0.00000 -0.10447 -0.09969 -3.05042 D13 -2.89511 -0.00221 0.00000 -0.13181 -0.12665 -3.02177 D14 -0.98027 0.00208 0.00000 -0.13027 -0.13003 -1.11029 D15 1.26658 0.00844 0.00000 0.03037 0.03717 1.30375 D16 1.12170 -0.00924 0.00000 -0.30502 -0.30694 0.81477 D17 3.03654 -0.00494 0.00000 -0.30348 -0.31031 2.72624 D18 -0.99979 0.00141 0.00000 -0.14284 -0.14311 -1.14291 D19 -0.26491 -0.00159 0.00000 -0.03991 -0.03767 -0.30257 D20 2.88701 -0.00139 0.00000 -0.04213 -0.03920 2.84781 D21 -2.29255 0.00362 0.00000 0.02419 0.02630 -2.26624 D22 0.85937 0.00382 0.00000 0.02196 0.02477 0.88414 D23 1.74868 -0.00563 0.00000 -0.12730 -0.12948 1.61920 D24 -1.38258 -0.00543 0.00000 -0.12952 -0.13102 -1.51360 D25 0.02893 -0.00106 0.00000 0.01125 0.01444 0.04337 D26 -3.12486 -0.00141 0.00000 0.00709 0.00941 -3.11545 D27 -3.12357 -0.00127 0.00000 0.01366 0.01611 -3.10746 D28 0.00582 -0.00162 0.00000 0.00950 0.01109 0.01691 D29 -0.16867 -0.00275 0.00000 -0.07913 -0.07685 -0.24552 D30 1.80814 -0.00454 0.00000 -0.10544 -0.10771 1.70043 D31 -2.25460 0.00360 0.00000 0.03238 0.03400 -2.22059 D32 2.98446 -0.00243 0.00000 -0.07513 -0.07202 2.91244 D33 -1.32192 -0.00422 0.00000 -0.10144 -0.10288 -1.42480 D34 0.89853 0.00392 0.00000 0.03638 0.03883 0.93736 D35 0.70422 -0.00044 0.00000 0.24032 0.23352 0.93774 D36 -1.38021 -0.00262 0.00000 0.20566 0.20378 -1.17643 D37 2.89935 -0.00065 0.00000 0.18465 0.18407 3.08342 D38 -1.41269 -0.00009 0.00000 0.23264 0.22855 -1.18414 D39 2.78606 -0.00228 0.00000 0.19798 0.19882 2.98487 D40 0.78244 -0.00030 0.00000 0.17697 0.17910 0.96154 D41 2.89940 -0.00036 0.00000 0.17721 0.17440 3.07380 D42 0.81497 -0.00255 0.00000 0.14254 0.14467 0.95963 D43 -1.18866 -0.00057 0.00000 0.12154 0.12496 -1.06370 Item Value Threshold Converged? Maximum Force 0.009968 0.000450 NO RMS Force 0.003060 0.000300 NO Maximum Displacement 0.429751 0.001800 NO RMS Displacement 0.126596 0.001200 NO Predicted change in Energy=-8.859097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575886 -1.756851 -0.488775 2 6 0 -1.580320 0.010498 0.204962 3 6 0 -0.670542 1.143087 0.067949 4 6 0 0.660578 1.139216 -0.094390 5 6 0 1.575266 0.006422 -0.229382 6 6 0 0.609400 -1.769595 0.334369 7 1 0 -1.324559 -2.513849 -0.321814 8 1 0 -2.446278 0.012300 -0.436616 9 1 0 -1.189849 2.110269 0.118103 10 1 0 1.845645 -0.253275 -1.243643 11 1 0 0.472257 -1.604095 1.394439 12 1 0 2.414085 0.002781 0.449735 13 1 0 1.182723 2.104514 -0.154792 14 1 0 1.355232 -2.523246 0.135371 15 1 0 -0.454345 -1.526669 -1.536207 16 1 0 -1.790290 -0.300316 1.216784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.147948 0.000000 3 C 2.954410 1.459187 0.000000 4 C 3.173576 2.526903 1.340988 0.000000 5 C 2.793541 3.185341 2.534575 1.462224 0.000000 6 C 1.443132 2.824951 3.192639 2.940685 2.098796 7 H 1.077699 2.591377 3.735350 4.163817 3.843084 8 H 2.575069 1.077732 2.164833 3.322591 4.026884 9 H 3.962306 2.137534 1.098925 2.100519 3.491817 10 H 2.948624 3.728978 3.162483 2.159675 1.081329 11 H 2.160656 2.869641 3.257695 3.126952 2.539131 12 H 3.594027 4.001906 3.310738 2.159246 1.079273 13 H 4.256100 3.485503 2.099654 1.099129 2.135801 14 H 2.169363 3.878423 4.189308 3.734830 2.565283 15 H 1.079291 2.581157 3.122124 3.229370 2.859629 16 H 2.550529 1.079109 2.158025 3.130205 3.675929 6 7 8 9 10 6 C 0.000000 7 H 2.173635 0.000000 8 H 3.620322 2.766381 0.000000 9 H 4.282220 4.646950 2.507549 0.000000 10 H 2.513493 4.001270 4.375206 4.081044 0.000000 11 H 1.081642 2.646078 3.805699 4.264755 3.266556 12 H 2.532097 4.572327 4.940530 4.188058 1.804499 13 H 3.946732 5.257722 4.198384 2.388222 2.680342 14 H 1.078821 2.718526 4.605175 5.286511 2.700917 15 H 2.165552 1.790684 2.746875 4.062638 2.645200 16 H 2.948889 2.735674 1.806039 2.716349 4.390437 11 12 13 14 15 11 H 0.000000 12 H 2.691693 0.000000 13 H 4.081502 2.509779 0.000000 14 H 1.791574 2.756955 4.640055 0.000000 15 H 3.074618 3.809340 4.215897 2.657425 0.000000 16 H 2.617350 4.284508 4.062418 4.000647 3.296612 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474922 0.643172 -0.447553 2 6 0 0.362047 1.575465 0.160770 3 6 0 1.438379 0.597457 0.041453 4 6 0 1.356201 -0.737223 -0.059172 5 6 0 0.171127 -1.591071 -0.127321 6 6 0 -1.533991 -0.501355 0.429486 7 1 0 -2.184640 1.440460 -0.299005 8 1 0 0.396737 2.410269 -0.519969 9 1 0 2.434001 1.062587 0.046695 10 1 0 -0.127709 -1.891443 -1.122181 11 1 0 -1.335517 -0.326453 1.478279 12 1 0 0.137026 -2.397020 0.589696 13 1 0 2.289067 -1.315657 -0.116250 14 1 0 -2.332735 -1.211246 0.281436 15 1 0 -1.277272 0.461872 -1.492988 16 1 0 0.087995 1.847955 1.168302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3010186 3.5741606 2.1715523 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 141.0804766853 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\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 0.011449 0.000968 0.011702 Ang= 1.88 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) = 0.148716913620 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 1.0071 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 -0.045159302 0.067373279 0.017931858 2 6 0.037114168 -0.068088069 -0.026455672 3 6 0.004811275 0.000009988 -0.001574621 4 6 -0.004485108 0.000079770 0.000830791 5 6 -0.036826493 -0.071833380 0.022744928 6 6 0.043862151 0.072112958 -0.013581279 7 1 -0.003431173 0.001973637 0.003150840 8 1 0.000452086 -0.002277869 -0.001759597 9 1 0.000037762 0.000213588 0.000361672 10 1 -0.000710400 -0.001523196 -0.000323644 11 1 0.000988739 0.001687002 0.000799444 12 1 -0.000190276 -0.002434931 0.001648853 13 1 -0.000036652 0.000203156 -0.000423930 14 1 0.003741807 0.002424490 -0.002933578 15 1 -0.000831697 0.002461137 -0.000853559 16 1 0.000663113 -0.002381559 0.000437495 ------------------------------------------------------------------- Cartesian Forces: Max 0.072112958 RMS 0.024193174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085283084 RMS 0.013087040 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00088 0.00102 0.00469 0.01384 0.01443 Eigenvalues --- 0.01774 0.02060 0.02211 0.02434 0.02817 Eigenvalues --- 0.02888 0.03028 0.03148 0.03891 0.04291 Eigenvalues --- 0.04946 0.05443 0.06254 0.06636 0.06775 Eigenvalues --- 0.07112 0.09723 0.10242 0.10694 0.11144 Eigenvalues --- 0.12226 0.23535 0.23893 0.24051 0.24069 Eigenvalues --- 0.24116 0.24882 0.24981 0.26266 0.26730 Eigenvalues --- 0.27508 0.34022 0.36588 0.36905 0.72077 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D30 D23 D29 D33 D24 1 0.21194 -0.20687 0.20658 0.20581 -0.20318 D31 D32 D19 D34 D20 1 0.20176 0.20045 -0.19612 0.19563 -0.19243 RFO step: Lambda0=6.674116726D-05 Lambda=-2.84617550D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05316224 RMS(Int)= 0.00187305 Iteration 2 RMS(Cart)= 0.00202500 RMS(Int)= 0.00039003 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00039002 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039002 Iteration 1 RMS(Cart)= 0.00003591 RMS(Int)= 0.00000536 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000547 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05903 -0.08415 0.00000 0.00000 0.00000 4.05903 R2 2.72712 0.01174 0.00000 0.03556 0.03567 2.76280 R3 2.03656 0.00149 0.00000 -0.00048 -0.00048 2.03608 R4 2.03956 0.00126 0.00000 -0.00363 -0.00363 2.03593 R5 2.75746 -0.00123 0.00000 0.00421 0.00429 2.76175 R6 2.03662 0.00068 0.00000 -0.00090 -0.00090 2.03572 R7 2.03922 0.00097 0.00000 0.00040 0.00040 2.03962 R8 2.53410 -0.00706 0.00000 -0.00477 -0.00460 2.52950 R9 2.07667 0.00019 0.00000 0.00249 0.00249 2.07916 R10 2.76320 -0.00147 0.00000 0.00063 0.00079 2.76399 R11 2.07705 0.00018 0.00000 0.00151 0.00151 2.07856 R12 3.96615 -0.08528 0.00000 0.00000 0.00000 3.96615 R13 2.04342 0.00049 0.00000 -0.00132 -0.00132 2.04210 R14 2.03953 0.00090 0.00000 -0.00035 -0.00035 2.03918 R15 2.04401 0.00092 0.00000 -0.00582 -0.00582 2.03818 R16 2.03868 0.00143 0.00000 0.00071 0.00071 2.03939 A1 1.77942 0.00347 0.00000 0.01756 0.01678 1.79620 A2 1.77528 -0.00746 0.00000 -0.06675 -0.06634 1.70895 A3 1.76259 0.00167 0.00000 -0.02270 -0.02275 1.73984 A4 2.06690 0.00241 0.00000 -0.00704 -0.00762 2.05928 A5 2.05211 -0.00218 0.00000 0.00544 0.00558 2.05768 A6 1.95885 0.00115 0.00000 0.04793 0.04651 2.00536 A7 1.89311 0.00153 0.00000 0.01198 0.01106 1.90417 A8 1.75671 -0.00449 0.00000 -0.04149 -0.04088 1.71583 A9 1.72828 0.00012 0.00000 -0.02564 -0.02563 1.70265 A10 2.03060 0.00305 0.00000 0.00845 0.00826 2.03886 A11 2.01853 -0.00158 0.00000 0.00714 0.00735 2.02588 A12 1.98485 0.00045 0.00000 0.02373 0.02263 2.00748 A13 2.24980 -0.00632 0.00000 0.01262 0.01208 2.26189 A14 1.96515 0.00328 0.00000 -0.00843 -0.00819 1.95696 A15 2.06820 0.00304 0.00000 -0.00427 -0.00402 2.06418 A16 2.25797 -0.00625 0.00000 0.00243 0.00196 2.25993 A17 2.06653 0.00300 0.00000 -0.00217 -0.00196 2.06456 A18 1.95858 0.00325 0.00000 -0.00043 -0.00023 1.95835 A19 1.92079 0.00170 0.00000 -0.00573 -0.00637 1.91442 A20 2.01425 -0.00205 0.00000 0.00406 0.00390 2.01815 A21 2.01607 0.00321 0.00000 0.01361 0.01324 2.02930 A22 1.73533 0.00039 0.00000 -0.01291 -0.01277 1.72256 A23 1.75768 -0.00444 0.00000 -0.03586 -0.03550 1.72218 A24 1.97693 0.00049 0.00000 0.02366 0.02300 1.99993 A25 1.78984 0.00441 0.00000 0.01389 0.01346 1.80330 A26 2.04151 -0.00222 0.00000 0.01144 0.01126 2.05277 A27 2.05870 0.00237 0.00000 -0.01108 -0.01191 2.04679 A28 1.76412 0.00174 0.00000 -0.00752 -0.00780 1.75632 A29 1.79615 -0.00822 0.00000 -0.07522 -0.07518 1.72097 A30 1.95554 0.00110 0.00000 0.04671 0.04583 2.00138 D1 0.97948 -0.00324 0.00000 -0.08283 -0.08271 0.89677 D2 3.11939 -0.00142 0.00000 -0.08939 -0.08957 3.02982 D3 -1.13252 -0.00212 0.00000 -0.08303 -0.08268 -1.21520 D4 3.12168 -0.00216 0.00000 -0.10949 -0.10963 3.01205 D5 -1.02160 -0.00033 0.00000 -0.11605 -0.11649 -1.13808 D6 1.00968 -0.00104 0.00000 -0.10969 -0.10960 0.90008 D7 -1.14186 -0.00274 0.00000 -0.08666 -0.08617 -1.22803 D8 0.99805 -0.00092 0.00000 -0.09322 -0.09303 0.90502 D9 3.02932 -0.00162 0.00000 -0.08686 -0.08614 2.94318 D10 -1.09275 -0.00880 0.00000 0.03387 0.03452 -1.05823 D11 0.81872 -0.00491 0.00000 0.03823 0.03842 0.85715 D12 -3.05042 -0.00277 0.00000 0.12153 0.12190 -2.92852 D13 -3.02177 -0.00305 0.00000 0.10646 0.10701 -2.91476 D14 -1.11029 0.00084 0.00000 0.11082 0.11091 -0.99938 D15 1.30375 0.00298 0.00000 0.19412 0.19439 1.49814 D16 0.81477 -0.00551 0.00000 0.01987 0.02004 0.83481 D17 2.72624 -0.00162 0.00000 0.02424 0.02395 2.75018 D18 -1.14291 0.00052 0.00000 0.10753 0.10742 -1.03548 D19 -0.30257 -0.00320 0.00000 0.05451 0.05499 -0.24758 D20 2.84781 -0.00275 0.00000 0.06550 0.06587 2.91368 D21 -2.26624 -0.00034 0.00000 0.09357 0.09408 -2.17216 D22 0.88414 0.00011 0.00000 0.10455 0.10496 0.98911 D23 1.61920 -0.00292 0.00000 0.03437 0.03434 1.65354 D24 -1.51360 -0.00247 0.00000 0.04535 0.04522 -1.46838 D25 0.04337 -0.00216 0.00000 0.01006 0.01034 0.05371 D26 -3.11545 -0.00246 0.00000 -0.00310 -0.00293 -3.11838 D27 -3.10746 -0.00263 0.00000 -0.00148 -0.00111 -3.10858 D28 0.01691 -0.00293 0.00000 -0.01464 -0.01439 0.00252 D29 -0.24552 -0.00286 0.00000 -0.05782 -0.05777 -0.30329 D30 1.70043 -0.00245 0.00000 -0.07535 -0.07560 1.62484 D31 -2.22059 -0.00033 0.00000 -0.01693 -0.01665 -2.23725 D32 2.91244 -0.00258 0.00000 -0.04530 -0.04513 2.86731 D33 -1.42480 -0.00217 0.00000 -0.06283 -0.06296 -1.48775 D34 0.93736 -0.00005 0.00000 -0.00441 -0.00401 0.93335 D35 0.93774 -0.00325 0.00000 0.01659 0.01622 0.95396 D36 -1.17643 -0.00310 0.00000 0.00194 0.00206 -1.17438 D37 3.08342 -0.00219 0.00000 -0.02100 -0.02106 3.06236 D38 -1.18414 -0.00183 0.00000 0.02119 0.02103 -1.16311 D39 2.98487 -0.00168 0.00000 0.00655 0.00687 2.99174 D40 0.96154 -0.00077 0.00000 -0.01639 -0.01625 0.94529 D41 3.07380 -0.00122 0.00000 0.00993 0.00969 3.08349 D42 0.95963 -0.00107 0.00000 -0.00471 -0.00448 0.95516 D43 -1.06370 -0.00016 0.00000 -0.02765 -0.02759 -1.09129 Item Value Threshold Converged? Maximum Force 0.010968 0.000450 NO RMS Force 0.001646 0.000300 NO Maximum Displacement 0.222609 0.001800 NO RMS Displacement 0.052891 0.001200 NO Predicted change in Energy=-1.614345D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.590818 -1.775016 -0.464789 2 6 0 -1.594082 0.017233 0.163690 3 6 0 -0.664441 1.141489 0.076109 4 6 0 0.666405 1.138903 -0.067317 5 6 0 1.581093 0.010615 -0.239464 6 6 0 0.628518 -1.766925 0.341825 7 1 0 -1.364925 -2.477613 -0.204014 8 1 0 -2.403786 -0.000349 -0.546628 9 1 0 -1.177364 2.111026 0.162400 10 1 0 1.810205 -0.253637 -1.261932 11 1 0 0.525300 -1.599714 1.402334 12 1 0 2.423400 -0.028424 0.433902 13 1 0 1.190133 2.105867 -0.090307 14 1 0 1.406387 -2.463554 0.069246 15 1 0 -0.499329 -1.571431 -1.518786 16 1 0 -1.853582 -0.307279 1.159826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.147948 0.000000 3 C 2.967152 1.461456 0.000000 4 C 3.198362 2.534031 1.338555 0.000000 5 C 2.820718 3.200674 2.533946 1.462642 0.000000 6 C 1.462009 2.855679 3.193934 2.934735 2.098796 7 H 1.077445 2.532188 3.696896 4.150202 3.856366 8 H 2.538305 1.077256 2.171846 3.309639 3.996715 9 H 3.979789 2.134859 1.100245 2.096969 3.490316 10 H 2.952108 3.700667 3.140160 2.162071 1.080631 11 H 2.182338 2.939479 3.269334 3.111239 2.530486 12 H 3.597740 4.026818 3.321366 2.168157 1.079086 13 H 4.286406 3.489808 2.096942 1.099927 2.136627 14 H 2.179015 3.894360 4.157488 3.680206 2.499468 15 H 1.077370 2.559895 3.151331 3.288101 2.909930 16 H 2.527488 1.079322 2.165046 3.153991 3.722373 6 7 8 9 10 6 C 0.000000 7 H 2.185596 0.000000 8 H 3.620083 2.708035 0.000000 9 H 4.281577 4.607065 2.542584 0.000000 10 H 2.501692 4.018297 4.281768 4.067668 0.000000 11 H 1.078560 2.631351 3.864708 4.266860 3.249802 12 H 2.500493 4.555970 4.925845 4.197197 1.817301 13 H 3.937089 5.248765 4.190540 2.380952 2.706373 14 H 1.079199 2.784786 4.578656 5.254639 2.611290 15 H 2.184520 1.816328 2.653365 4.104462 2.671423 16 H 2.993411 2.609443 1.819043 2.701912 4.392166 11 12 13 14 15 11 H 0.000000 12 H 2.647564 0.000000 13 H 4.049853 2.520107 0.000000 14 H 1.816495 2.664047 4.577317 0.000000 15 H 3.095740 3.838776 4.291545 2.636187 0.000000 16 H 2.718138 4.347102 4.080479 4.057866 3.256846 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498192 0.650313 -0.416383 2 6 0 0.353189 1.590036 0.134064 3 6 0 1.431293 0.606700 0.052874 4 6 0 1.364375 -0.726705 -0.043491 5 6 0 0.191554 -1.593299 -0.156744 6 6 0 -1.525507 -0.539866 0.432261 7 1 0 -2.157961 1.464681 -0.166589 8 1 0 0.354749 2.374989 -0.603721 9 1 0 2.425089 1.076648 0.098230 10 1 0 -0.108466 -1.844612 -1.164014 11 1 0 -1.327187 -0.408430 1.484253 12 1 0 0.131034 -2.409429 0.546601 13 1 0 2.305549 -1.295290 -0.070747 14 1 0 -2.263533 -1.293357 0.203700 15 1 0 -1.325521 0.513573 -1.470998 16 1 0 0.065969 1.898155 1.127796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2628024 3.5787917 2.1561529 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 140.9486899309 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\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.004130 -0.001355 -0.005126 Ang= -0.77 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) = 0.147275466101 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0071 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 -0.033669645 0.070232993 0.027873997 2 6 0.041095172 -0.068928226 -0.024469767 3 6 -0.000515789 -0.000456506 0.000355220 4 6 -0.000151112 -0.000256440 -0.000870392 5 6 -0.039811424 -0.071392618 0.024365268 6 6 0.032742808 0.072580842 -0.027643121 7 1 -0.000948590 0.000278434 0.000354184 8 1 -0.000196780 -0.000538787 -0.000350852 9 1 0.000011915 0.000009261 0.000316656 10 1 0.000376721 -0.000509756 -0.000121819 11 1 0.000224616 -0.000257598 0.000337076 12 1 0.000420033 -0.000410219 0.000057991 13 1 -0.000011701 -0.000023709 0.000061787 14 1 0.001090689 0.000238253 0.000049540 15 1 -0.000161090 -0.000314006 -0.000399324 16 1 -0.000495821 -0.000251919 0.000083557 ------------------------------------------------------------------- Cartesian Forces: Max 0.072580842 RMS 0.024267453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082174757 RMS 0.012501567 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00205 0.00088 0.00486 0.01384 0.01429 Eigenvalues --- 0.01770 0.02054 0.02287 0.02423 0.02809 Eigenvalues --- 0.02885 0.03085 0.03180 0.03828 0.04162 Eigenvalues --- 0.04925 0.05425 0.06177 0.06559 0.06757 Eigenvalues --- 0.07082 0.09706 0.10160 0.10657 0.11125 Eigenvalues --- 0.12202 0.23610 0.23892 0.24054 0.24076 Eigenvalues --- 0.24115 0.24880 0.24991 0.26264 0.26729 Eigenvalues --- 0.27503 0.34164 0.36543 0.36946 0.72106 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D23 D24 D9 D21 D19 1 0.23362 0.22644 -0.22466 0.21679 0.21433 D3 D22 D8 D7 D20 1 -0.21012 0.20961 -0.20927 -0.20890 0.20715 RFO step: Lambda0=1.394362929D-04 Lambda=-6.04411509D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05908502 RMS(Int)= 0.00198147 Iteration 2 RMS(Cart)= 0.00241390 RMS(Int)= 0.00053487 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00053487 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053487 Iteration 1 RMS(Cart)= 0.00008249 RMS(Int)= 0.00001538 Iteration 2 RMS(Cart)= 0.00000603 RMS(Int)= 0.00001590 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00001598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05903 -0.08092 0.00000 0.00000 0.00000 4.05903 R2 2.76280 -0.00462 0.00000 -0.03095 -0.03099 2.73180 R3 2.03608 0.00059 0.00000 0.00497 0.00497 2.04104 R4 2.03593 0.00032 0.00000 0.00195 0.00195 2.03788 R5 2.76175 -0.00425 0.00000 -0.00707 -0.00658 2.75517 R6 2.03572 0.00039 0.00000 0.00261 0.00261 2.03833 R7 2.03962 0.00027 0.00000 -0.00039 -0.00039 2.03923 R8 2.52950 -0.00530 0.00000 0.00003 0.00023 2.52973 R9 2.07916 0.00003 0.00000 -0.00002 -0.00002 2.07914 R10 2.76399 -0.00356 0.00000 0.00047 0.00024 2.76423 R11 2.07856 -0.00003 0.00000 0.00073 0.00073 2.07929 R12 3.96615 -0.08217 0.00000 0.00000 0.00000 3.96615 R13 2.04210 0.00032 0.00000 0.00068 0.00068 2.04278 R14 2.03918 0.00038 0.00000 0.00240 0.00240 2.04157 R15 2.03818 0.00027 0.00000 0.00327 0.00327 2.04145 R16 2.03939 0.00062 0.00000 0.00510 0.00510 2.04449 A1 1.79620 0.00470 0.00000 0.02028 0.01933 1.81554 A2 1.70895 -0.00597 0.00000 -0.02884 -0.02814 1.68080 A3 1.73984 0.00205 0.00000 0.00065 0.00039 1.74023 A4 2.05928 0.00154 0.00000 0.00131 0.00159 2.06087 A5 2.05768 -0.00254 0.00000 0.01043 0.01044 2.06813 A6 2.00536 0.00045 0.00000 -0.00807 -0.00828 1.99708 A7 1.90417 0.00227 0.00000 0.00292 0.00223 1.90640 A8 1.71583 -0.00263 0.00000 -0.01496 -0.01469 1.70114 A9 1.70265 0.00069 0.00000 0.00359 0.00371 1.70636 A10 2.03886 0.00165 0.00000 -0.00170 -0.00161 2.03725 A11 2.02588 -0.00195 0.00000 0.01049 0.01056 2.03644 A12 2.00748 0.00001 0.00000 -0.00363 -0.00370 2.00378 A13 2.26189 -0.00736 0.00000 -0.00310 -0.00397 2.25791 A14 1.95696 0.00370 0.00000 0.00326 0.00369 1.96065 A15 2.06418 0.00366 0.00000 -0.00007 0.00036 2.06455 A16 2.25993 -0.00716 0.00000 0.00993 0.00822 2.26814 A17 2.06456 0.00352 0.00000 -0.00347 -0.00268 2.06188 A18 1.95835 0.00364 0.00000 -0.00601 -0.00523 1.95312 A19 1.91442 0.00219 0.00000 0.02044 0.01766 1.93208 A20 2.01815 -0.00172 0.00000 0.00831 0.00873 2.02689 A21 2.02930 0.00148 0.00000 -0.00663 -0.00607 2.02323 A22 1.72256 0.00032 0.00000 -0.00457 -0.00393 1.71863 A23 1.72218 -0.00221 0.00000 -0.01398 -0.01290 1.70928 A24 1.99993 -0.00004 0.00000 -0.00392 -0.00423 1.99570 A25 1.80330 0.00492 0.00000 0.03798 0.03599 1.83929 A26 2.05277 -0.00254 0.00000 0.00599 0.00630 2.05906 A27 2.04679 0.00154 0.00000 0.00766 0.00823 2.05502 A28 1.75632 0.00187 0.00000 -0.01169 -0.01165 1.74467 A29 1.72097 -0.00595 0.00000 -0.02981 -0.02894 1.69202 A30 2.00138 0.00038 0.00000 -0.01290 -0.01347 1.98790 D1 0.89677 -0.00262 0.00000 0.00508 0.00502 0.90179 D2 3.02982 -0.00119 0.00000 -0.00319 -0.00323 3.02659 D3 -1.21520 -0.00160 0.00000 -0.00945 -0.00946 -1.22466 D4 3.01205 -0.00166 0.00000 0.00244 0.00234 3.01439 D5 -1.13808 -0.00022 0.00000 -0.00583 -0.00592 -1.14400 D6 0.90008 -0.00063 0.00000 -0.01209 -0.01214 0.88794 D7 -1.22803 -0.00226 0.00000 -0.01340 -0.01332 -1.24135 D8 0.90502 -0.00082 0.00000 -0.02167 -0.02157 0.88345 D9 2.94318 -0.00123 0.00000 -0.02793 -0.02780 2.91538 D10 -1.05823 -0.00772 0.00000 0.05559 0.05638 -1.00185 D11 0.85715 -0.00342 0.00000 0.06840 0.06864 0.92578 D12 -2.92852 -0.00424 0.00000 0.06487 0.06537 -2.86315 D13 -2.91476 -0.00409 0.00000 0.07706 0.07755 -2.83721 D14 -0.99938 0.00020 0.00000 0.08987 0.08981 -0.90958 D15 1.49814 -0.00062 0.00000 0.08634 0.08654 1.58467 D16 0.83481 -0.00332 0.00000 0.07361 0.07397 0.90878 D17 2.75018 0.00098 0.00000 0.08643 0.08623 2.83641 D18 -1.03548 0.00016 0.00000 0.08289 0.08296 -0.95252 D19 -0.24758 -0.00217 0.00000 -0.03575 -0.03569 -0.28327 D20 2.91368 -0.00185 0.00000 -0.04136 -0.04127 2.87242 D21 -2.17216 -0.00131 0.00000 -0.01804 -0.01794 -2.19010 D22 0.98911 -0.00099 0.00000 -0.02366 -0.02352 0.96559 D23 1.65354 -0.00091 0.00000 -0.02386 -0.02393 1.62961 D24 -1.46838 -0.00059 0.00000 -0.02948 -0.02951 -1.49789 D25 0.05371 -0.00160 0.00000 -0.03787 -0.03775 0.01596 D26 -3.11838 -0.00160 0.00000 -0.01763 -0.01747 -3.13585 D27 -3.10858 -0.00195 0.00000 -0.03194 -0.03186 -3.14044 D28 0.00252 -0.00195 0.00000 -0.01170 -0.01158 -0.00906 D29 -0.30329 -0.00168 0.00000 0.11675 0.11692 -0.18636 D30 1.62484 -0.00084 0.00000 0.12893 0.12869 1.75352 D31 -2.23725 -0.00121 0.00000 0.12446 0.12493 -2.11232 D32 2.86731 -0.00169 0.00000 0.09749 0.09763 2.96494 D33 -1.48775 -0.00085 0.00000 0.10966 0.10939 -1.37836 D34 0.93335 -0.00122 0.00000 0.10519 0.10563 1.03898 D35 0.95396 -0.00243 0.00000 -0.12245 -0.12247 0.83149 D36 -1.17438 -0.00222 0.00000 -0.13836 -0.13811 -1.31248 D37 3.06236 -0.00139 0.00000 -0.11306 -0.11334 2.94903 D38 -1.16311 -0.00152 0.00000 -0.13764 -0.13751 -1.30062 D39 2.99174 -0.00130 0.00000 -0.15355 -0.15315 2.83859 D40 0.94529 -0.00048 0.00000 -0.12825 -0.12838 0.81691 D41 3.08349 -0.00101 0.00000 -0.12896 -0.12907 2.95442 D42 0.95516 -0.00079 0.00000 -0.14487 -0.14471 0.81045 D43 -1.09129 0.00003 0.00000 -0.11957 -0.11994 -1.21123 Item Value Threshold Converged? Maximum Force 0.005527 0.000450 NO RMS Force 0.000662 0.000300 NO Maximum Displacement 0.234328 0.001800 NO RMS Displacement 0.058920 0.001200 NO Predicted change in Energy=-2.790945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.605634 -1.773519 -0.457750 2 6 0 -1.590500 0.024335 0.183688 3 6 0 -0.670444 1.147982 0.054837 4 6 0 0.659806 1.143354 -0.095038 5 6 0 1.590199 0.018852 -0.192809 6 6 0 0.629808 -1.783021 0.292834 7 1 0 -1.389397 -2.452395 -0.155420 8 1 0 -2.413751 -0.010814 -0.512358 9 1 0 -1.186073 2.118575 0.105714 10 1 0 1.920806 -0.240349 -1.188829 11 1 0 0.571202 -1.680066 1.366606 12 1 0 2.366206 -0.018717 0.557903 13 1 0 1.176971 2.111702 -0.169381 14 1 0 1.417247 -2.445267 -0.041647 15 1 0 -0.561383 -1.587852 -1.519126 16 1 0 -1.831948 -0.291611 1.186869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.147948 0.000000 3 C 2.966835 1.457974 0.000000 4 C 3.200163 2.528591 1.338675 0.000000 5 C 2.846835 3.202909 2.539049 1.462770 0.000000 6 C 1.445609 2.864999 3.215288 2.952121 2.098796 7 H 1.080074 2.507913 3.677474 4.139117 3.871234 8 H 2.525747 1.078637 2.168787 3.309534 4.016791 9 H 3.975273 2.134358 1.100233 2.097291 3.493658 10 H 3.044337 3.779303 3.191982 2.168210 1.080992 11 H 2.173006 2.996203 3.355633 3.180559 2.521201 12 H 3.597599 3.974596 3.291733 2.165304 1.080354 13 H 4.284365 3.484345 2.095704 1.100311 2.133384 14 H 2.171736 3.898237 4.156826 3.668074 2.474802 15 H 1.078401 2.560821 3.158170 3.313429 2.994983 16 H 2.530745 1.079116 2.168643 3.148213 3.702835 6 7 8 9 10 6 C 0.000000 7 H 2.173978 0.000000 8 H 3.612798 2.671708 0.000000 9 H 4.307539 4.582935 2.534463 0.000000 10 H 2.498367 4.113214 4.393028 4.110118 0.000000 11 H 1.080288 2.599424 3.902160 4.371217 3.228694 12 H 2.489600 4.531686 4.898318 4.170274 1.816198 13 H 3.960038 5.236165 4.185212 2.379014 2.669216 14 H 1.081900 2.808958 4.563406 5.256201 2.535993 15 H 2.177206 1.814590 2.632850 4.094868 2.843611 16 H 3.013942 2.581972 1.817888 2.719383 4.441816 11 12 13 14 15 11 H 0.000000 12 H 2.576068 0.000000 13 H 4.135664 2.545959 0.000000 14 H 1.812320 2.673598 4.565087 0.000000 15 H 3.101404 3.917526 4.304694 2.614017 0.000000 16 H 2.781230 4.253771 4.082759 4.087145 3.258372 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494079 0.669540 -0.409196 2 6 0 0.363792 1.584004 0.161549 3 6 0 1.438014 0.605884 0.039011 4 6 0 1.365115 -0.726574 -0.067258 5 6 0 0.194648 -1.602820 -0.110786 6 6 0 -1.546731 -0.539629 0.381323 7 1 0 -2.126873 1.495072 -0.118285 8 1 0 0.352998 2.385622 -0.560082 9 1 0 2.433502 1.074216 0.052470 10 1 0 -0.102966 -1.951452 -1.089778 11 1 0 -1.416630 -0.452348 1.450191 12 1 0 0.136377 -2.351953 0.665468 13 1 0 2.305149 -1.293096 -0.145183 14 1 0 -2.254027 -1.303501 0.086810 15 1 0 -1.334993 0.582703 -1.472258 16 1 0 0.082908 1.872308 1.162787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2629152 3.5687032 2.1391740 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 140.8611551935 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\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001293 0.001794 0.001813 Ang= -0.33 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) = 0.147106750931 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 1.0071 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 -0.041467500 0.069091477 0.022346203 2 6 0.038144120 -0.069228385 -0.024855294 3 6 0.000872861 0.000000705 0.000328856 4 6 0.000480350 -0.000321146 -0.000078773 5 6 -0.040059793 -0.071231228 0.019737139 6 6 0.042269190 0.072203552 -0.016879395 7 1 -0.000411961 0.000083684 -0.000016121 8 1 -0.000248896 -0.000091418 0.000138509 9 1 0.000003624 0.000010808 -0.000376009 10 1 -0.000120133 0.000276429 -0.000016809 11 1 -0.000202368 -0.000269023 0.000213894 12 1 0.000110446 -0.000392659 -0.000013985 13 1 0.000023274 0.000039208 -0.000324064 14 1 0.000259280 0.000045801 -0.000047670 15 1 0.000160916 0.000070752 -0.000264148 16 1 0.000186590 -0.000288557 0.000107669 ------------------------------------------------------------------- Cartesian Forces: Max 0.072203552 RMS 0.024244197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080927106 RMS 0.012288681 Search for a saddle point. Step number 6 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00336 0.00192 0.00484 0.01384 0.01423 Eigenvalues --- 0.01770 0.02055 0.02290 0.02426 0.02807 Eigenvalues --- 0.02883 0.03083 0.03177 0.03809 0.04161 Eigenvalues --- 0.04937 0.05432 0.06166 0.06567 0.06757 Eigenvalues --- 0.07097 0.09709 0.10156 0.10655 0.11131 Eigenvalues --- 0.12213 0.23635 0.23892 0.24055 0.24081 Eigenvalues --- 0.24116 0.24882 0.24994 0.26264 0.26731 Eigenvalues --- 0.27505 0.34250 0.36554 0.36974 0.72131 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D24 D23 D20 D19 D22 1 0.22252 0.22065 0.20635 0.20448 0.20360 D21 D33 D9 D32 D30 1 0.20173 -0.19920 -0.19447 -0.19440 -0.19173 RFO step: Lambda0=9.597657647D-05 Lambda=-1.58018505D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02412498 RMS(Int)= 0.00034317 Iteration 2 RMS(Cart)= 0.00040248 RMS(Int)= 0.00008885 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008885 Iteration 1 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05903 -0.07971 0.00000 0.00000 0.00000 4.05903 R2 2.73180 0.00534 0.00000 0.00933 0.00934 2.74114 R3 2.04104 0.00024 0.00000 -0.00015 -0.00015 2.04089 R4 2.03788 0.00028 0.00000 -0.00006 -0.00006 2.03782 R5 2.75517 -0.00274 0.00000 0.00123 0.00130 2.75647 R6 2.03833 0.00010 0.00000 0.00041 0.00041 2.03873 R7 2.03923 0.00014 0.00000 0.00104 0.00104 2.04027 R8 2.52973 -0.00530 0.00000 -0.00028 -0.00023 2.52950 R9 2.07914 -0.00001 0.00000 -0.00008 -0.00008 2.07906 R10 2.76423 -0.00407 0.00000 -0.00395 -0.00395 2.76028 R11 2.07929 0.00007 0.00000 -0.00058 -0.00058 2.07871 R12 3.96615 -0.08093 0.00000 0.00000 0.00000 3.96615 R13 2.04278 -0.00009 0.00000 0.00120 0.00120 2.04397 R14 2.04157 0.00008 0.00000 0.00015 0.00015 2.04172 R15 2.04145 0.00020 0.00000 -0.00033 -0.00033 2.04112 R16 2.04449 0.00018 0.00000 -0.00031 -0.00031 2.04418 A1 1.81554 0.00391 0.00000 -0.00911 -0.00917 1.80637 A2 1.68080 -0.00512 0.00000 -0.00128 -0.00116 1.67964 A3 1.74023 0.00198 0.00000 0.00740 0.00730 1.74753 A4 2.06087 0.00139 0.00000 0.00040 0.00037 2.06124 A5 2.06813 -0.00238 0.00000 -0.00167 -0.00163 2.06650 A6 1.99708 0.00046 0.00000 0.00337 0.00336 2.00044 A7 1.90640 0.00170 0.00000 0.00732 0.00712 1.91351 A8 1.70114 -0.00210 0.00000 -0.00010 -0.00005 1.70108 A9 1.70636 0.00076 0.00000 -0.00629 -0.00622 1.70014 A10 2.03725 0.00142 0.00000 0.00150 0.00151 2.03876 A11 2.03644 -0.00180 0.00000 -0.00016 -0.00010 2.03634 A12 2.00378 0.00010 0.00000 -0.00237 -0.00239 2.00139 A13 2.25791 -0.00649 0.00000 -0.00019 -0.00033 2.25758 A14 1.96065 0.00332 0.00000 -0.00063 -0.00056 1.96009 A15 2.06455 0.00316 0.00000 0.00086 0.00092 2.06547 A16 2.26814 -0.00660 0.00000 -0.00852 -0.00874 2.25941 A17 2.06188 0.00332 0.00000 0.00334 0.00344 2.06531 A18 1.95312 0.00328 0.00000 0.00512 0.00522 1.95834 A19 1.93208 0.00272 0.00000 0.00157 0.00113 1.93321 A20 2.02689 -0.00245 0.00000 -0.00383 -0.00370 2.02318 A21 2.02323 0.00159 0.00000 0.00842 0.00844 2.03167 A22 1.71863 0.00077 0.00000 -0.00429 -0.00419 1.71444 A23 1.70928 -0.00267 0.00000 0.00121 0.00137 1.71065 A24 1.99570 0.00024 0.00000 -0.00397 -0.00401 1.99170 A25 1.83929 0.00386 0.00000 -0.01323 -0.01347 1.82582 A26 2.05906 -0.00257 0.00000 -0.00203 -0.00190 2.05716 A27 2.05502 0.00140 0.00000 0.00050 0.00046 2.05548 A28 1.74467 0.00217 0.00000 0.01165 0.01162 1.75629 A29 1.69202 -0.00506 0.00000 0.00056 0.00074 1.69276 A30 1.98790 0.00047 0.00000 0.00274 0.00269 1.99060 D1 0.90179 -0.00223 0.00000 -0.00952 -0.00953 0.89226 D2 3.02659 -0.00104 0.00000 -0.00517 -0.00520 3.02139 D3 -1.22466 -0.00122 0.00000 -0.00898 -0.00900 -1.23366 D4 3.01439 -0.00149 0.00000 -0.01209 -0.01206 3.00233 D5 -1.14400 -0.00030 0.00000 -0.00774 -0.00773 -1.15173 D6 0.88794 -0.00049 0.00000 -0.01156 -0.01153 0.87641 D7 -1.24135 -0.00186 0.00000 -0.00738 -0.00734 -1.24869 D8 0.88345 -0.00067 0.00000 -0.00303 -0.00302 0.88043 D9 2.91538 -0.00086 0.00000 -0.00685 -0.00681 2.90857 D10 -1.00185 -0.00715 0.00000 -0.01604 -0.01581 -1.01766 D11 0.92578 -0.00314 0.00000 -0.01151 -0.01140 0.91438 D12 -2.86315 -0.00405 0.00000 -0.00859 -0.00844 -2.87159 D13 -2.83721 -0.00396 0.00000 -0.00901 -0.00890 -2.84611 D14 -0.90958 0.00004 0.00000 -0.00448 -0.00449 -0.91407 D15 1.58467 -0.00087 0.00000 -0.00156 -0.00153 1.58314 D16 0.90878 -0.00321 0.00000 -0.01378 -0.01368 0.89510 D17 2.83641 0.00079 0.00000 -0.00925 -0.00927 2.82714 D18 -0.95252 -0.00012 0.00000 -0.00633 -0.00631 -0.95883 D19 -0.28327 -0.00215 0.00000 0.02487 0.02485 -0.25842 D20 2.87242 -0.00217 0.00000 0.02139 0.02139 2.89381 D21 -2.19010 -0.00142 0.00000 0.01938 0.01940 -2.17070 D22 0.96559 -0.00144 0.00000 0.01590 0.01594 0.98153 D23 1.62961 -0.00107 0.00000 0.02175 0.02172 1.65133 D24 -1.49789 -0.00109 0.00000 0.01828 0.01826 -1.47963 D25 0.01596 -0.00174 0.00000 0.00475 0.00474 0.02070 D26 -3.13585 -0.00210 0.00000 -0.00304 -0.00300 -3.13885 D27 -3.14044 -0.00173 0.00000 0.00839 0.00837 -3.13207 D28 -0.00906 -0.00209 0.00000 0.00060 0.00062 -0.00844 D29 -0.18636 -0.00226 0.00000 -0.04380 -0.04372 -0.23008 D30 1.75352 -0.00092 0.00000 -0.05043 -0.05044 1.70308 D31 -2.11232 -0.00162 0.00000 -0.05126 -0.05117 -2.16348 D32 2.96494 -0.00192 0.00000 -0.03639 -0.03635 2.92859 D33 -1.37836 -0.00058 0.00000 -0.04303 -0.04307 -1.42144 D34 1.03898 -0.00128 0.00000 -0.04386 -0.04380 0.99518 D35 0.83149 -0.00255 0.00000 0.04938 0.04942 0.88091 D36 -1.31248 -0.00216 0.00000 0.05160 0.05169 -1.26079 D37 2.94903 -0.00184 0.00000 0.04604 0.04609 2.99511 D38 -1.30062 -0.00127 0.00000 0.05543 0.05545 -1.24517 D39 2.83859 -0.00088 0.00000 0.05766 0.05773 2.89632 D40 0.81691 -0.00057 0.00000 0.05210 0.05212 0.86903 D41 2.95442 -0.00107 0.00000 0.06024 0.06024 3.01466 D42 0.81045 -0.00068 0.00000 0.06247 0.06251 0.87296 D43 -1.21123 -0.00036 0.00000 0.05691 0.05691 -1.15432 Item Value Threshold Converged? Maximum Force 0.004142 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.097221 0.001800 NO RMS Displacement 0.024163 0.001200 NO Predicted change in Energy=-2.386626D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599740 -1.777161 -0.459221 2 6 0 -1.587226 0.022918 0.171865 3 6 0 -0.666541 1.149478 0.067513 4 6 0 0.663564 1.147447 -0.082638 5 6 0 1.581641 0.018441 -0.209351 6 6 0 0.628861 -1.777512 0.311906 7 1 0 -1.387332 -2.453552 -0.161596 8 1 0 -2.400734 -0.007911 -0.536073 9 1 0 -1.182921 2.118517 0.136340 10 1 0 1.869447 -0.246020 -1.217885 11 1 0 0.552810 -1.659142 1.382817 12 1 0 2.389685 -0.026473 0.506455 13 1 0 1.184058 2.114874 -0.139082 14 1 0 1.421334 -2.443105 -0.002930 15 1 0 -0.538953 -1.597855 -1.520838 16 1 0 -1.844837 -0.301752 1.168812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.147948 0.000000 3 C 2.974413 1.458660 0.000000 4 C 3.207972 2.528912 1.338555 0.000000 5 C 2.836379 3.191719 2.531843 1.460677 0.000000 6 C 1.450551 2.858706 3.210151 2.951653 2.098796 7 H 1.079993 2.506802 3.681556 4.144828 3.863655 8 H 2.525813 1.078852 2.170551 3.306112 3.995842 9 H 3.983855 2.134540 1.100191 2.097721 3.488930 10 H 3.002807 3.735281 3.167160 2.164414 1.081624 11 H 2.176098 2.979175 3.332446 3.168086 2.531359 12 H 3.596402 3.991267 3.303945 2.169012 1.080431 13 H 4.293293 3.486113 2.097472 1.100007 2.134957 14 H 2.176333 3.894002 4.155820 3.670509 2.475382 15 H 1.078368 2.567299 3.176000 3.324327 2.971419 16 H 2.525389 1.079666 2.169634 3.155690 3.707103 6 7 8 9 10 6 C 0.000000 7 H 2.178593 0.000000 8 H 3.609570 2.673645 0.000000 9 H 4.300281 4.586324 2.541044 0.000000 10 H 2.494952 4.073764 4.330821 4.091688 0.000000 11 H 1.080114 2.603930 3.890003 4.340182 3.239459 12 H 2.490882 4.539038 4.902584 4.183478 1.814442 13 H 3.957563 5.242429 4.185039 2.382952 2.684659 14 H 1.081735 2.813163 4.563180 5.254516 2.550315 15 H 2.180600 1.816453 2.638922 4.119751 2.778422 16 H 3.005218 2.570903 1.817140 2.713270 4.415352 11 12 13 14 15 11 H 0.000000 12 H 2.609163 0.000000 13 H 4.117991 2.540791 0.000000 14 H 1.813622 2.652789 4.566181 0.000000 15 H 3.102727 3.893082 4.319997 2.619393 0.000000 16 H 2.763516 4.294843 4.089605 4.077530 3.258747 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505321 0.650567 -0.409963 2 6 0 0.346877 1.584519 0.147513 3 6 0 1.433416 0.616412 0.048063 4 6 0 1.375314 -0.716653 -0.058204 5 6 0 0.208256 -1.592164 -0.129145 6 6 0 -1.535743 -0.551767 0.400940 7 1 0 -2.142807 1.473827 -0.123186 8 1 0 0.331281 2.375580 -0.585904 9 1 0 2.423444 1.095339 0.077979 10 1 0 -0.091359 -1.901169 -1.121444 11 1 0 -1.388930 -0.446370 1.465827 12 1 0 0.148594 -2.374471 0.613666 13 1 0 2.319825 -1.277168 -0.119343 14 1 0 -2.239416 -1.326484 0.127434 15 1 0 -1.353951 0.548740 -1.472787 16 1 0 0.056521 1.886691 1.142532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2788773 3.5611127 2.1446058 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 140.8937037389 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\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000269 -0.000795 -0.004760 Ang= 0.55 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) = 0.147083526988 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0071 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 -0.038726099 0.069319994 0.024150784 2 6 0.037938021 -0.069416486 -0.024420489 3 6 0.000190109 0.000045466 0.000028411 4 6 -0.000486815 0.000001951 0.000078892 5 6 -0.037809797 -0.072310263 0.020718269 6 6 0.038979800 0.072030330 -0.020535884 7 1 -0.000117830 0.000037997 -0.000177813 8 1 0.000027640 0.000005488 0.000052291 9 1 0.000004982 -0.000013730 -0.000059488 10 1 -0.000030956 0.000124234 -0.000001437 11 1 0.000014042 -0.000003656 -0.000029913 12 1 -0.000188386 -0.000001511 0.000086908 13 1 -0.000003960 -0.000024243 0.000003231 14 1 0.000031544 0.000042354 0.000042680 15 1 0.000026411 0.000052701 0.000032536 16 1 0.000151294 0.000109374 0.000031022 ------------------------------------------------------------------- Cartesian Forces: Max 0.072310263 RMS 0.024135078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080990531 RMS 0.012273934 Search for a saddle point. Step number 7 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00257 0.00169 0.00495 0.01383 0.01431 Eigenvalues --- 0.01771 0.02069 0.02286 0.02424 0.02808 Eigenvalues --- 0.02886 0.03084 0.03179 0.03814 0.04161 Eigenvalues --- 0.04926 0.05427 0.06174 0.06569 0.06762 Eigenvalues --- 0.07102 0.09705 0.10149 0.10654 0.11128 Eigenvalues --- 0.12210 0.23631 0.23892 0.24055 0.24080 Eigenvalues --- 0.24117 0.24882 0.24997 0.26264 0.26730 Eigenvalues --- 0.27505 0.34227 0.36555 0.36971 0.72119 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D24 D23 D20 D19 D22 1 0.22630 0.22570 0.21085 0.21025 0.20875 D21 D32 D33 D29 D37 1 0.20815 -0.20640 -0.19645 -0.19619 0.19303 RFO step: Lambda0=6.272685052D-06 Lambda=-8.55776300D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00697590 RMS(Int)= 0.00002531 Iteration 2 RMS(Cart)= 0.00003402 RMS(Int)= 0.00000776 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000776 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05903 -0.07953 0.00000 0.00000 0.00000 4.05903 R2 2.74114 0.00188 0.00000 0.00163 0.00163 2.74277 R3 2.04089 0.00001 0.00000 -0.00048 -0.00048 2.04041 R4 2.03782 -0.00002 0.00000 0.00021 0.00021 2.03803 R5 2.75647 -0.00325 0.00000 0.00017 0.00017 2.75664 R6 2.03873 -0.00006 0.00000 -0.00048 -0.00048 2.03826 R7 2.04027 -0.00004 0.00000 0.00014 0.00014 2.04041 R8 2.52950 -0.00504 0.00000 -0.00046 -0.00047 2.52904 R9 2.07906 -0.00002 0.00000 0.00005 0.00005 2.07911 R10 2.76028 -0.00278 0.00000 0.00121 0.00121 2.76149 R11 2.07871 -0.00002 0.00000 -0.00009 -0.00009 2.07862 R12 3.96615 -0.08099 0.00000 0.00000 0.00000 3.96615 R13 2.04397 -0.00004 0.00000 -0.00065 -0.00065 2.04333 R14 2.04172 -0.00008 0.00000 -0.00048 -0.00048 2.04124 R15 2.04112 -0.00003 0.00000 -0.00016 -0.00016 2.04095 R16 2.04418 -0.00002 0.00000 -0.00042 -0.00042 2.04376 A1 1.80637 0.00443 0.00000 -0.00020 -0.00022 1.80615 A2 1.67964 -0.00542 0.00000 0.00123 0.00123 1.68088 A3 1.74753 0.00195 0.00000 -0.00185 -0.00185 1.74568 A4 2.06124 0.00144 0.00000 0.00408 0.00409 2.06533 A5 2.06650 -0.00257 0.00000 -0.00186 -0.00185 2.06464 A6 2.00044 0.00049 0.00000 -0.00173 -0.00173 1.99871 A7 1.91351 0.00167 0.00000 0.00010 0.00009 1.91360 A8 1.70108 -0.00205 0.00000 0.00048 0.00049 1.70157 A9 1.70014 0.00095 0.00000 0.00055 0.00055 1.70069 A10 2.03876 0.00149 0.00000 0.00086 0.00087 2.03963 A11 2.03634 -0.00210 0.00000 -0.00264 -0.00264 2.03370 A12 2.00139 0.00020 0.00000 0.00116 0.00115 2.00254 A13 2.25758 -0.00671 0.00000 0.00056 0.00054 2.25812 A14 1.96009 0.00338 0.00000 -0.00049 -0.00048 1.95961 A15 2.06547 0.00333 0.00000 -0.00008 -0.00007 2.06540 A16 2.25941 -0.00634 0.00000 0.00058 0.00055 2.25996 A17 2.06531 0.00315 0.00000 -0.00016 -0.00015 2.06517 A18 1.95834 0.00319 0.00000 -0.00042 -0.00040 1.95794 A19 1.93321 0.00193 0.00000 -0.00356 -0.00360 1.92960 A20 2.02318 -0.00218 0.00000 0.00001 0.00001 2.02320 A21 2.03167 0.00145 0.00000 -0.00182 -0.00182 2.02984 A22 1.71444 0.00095 0.00000 0.00360 0.00362 1.71805 A23 1.71065 -0.00223 0.00000 -0.00161 -0.00160 1.70905 A24 1.99170 0.00025 0.00000 0.00333 0.00333 1.99503 A25 1.82582 0.00432 0.00000 -0.00264 -0.00267 1.82315 A26 2.05716 -0.00264 0.00000 -0.00068 -0.00068 2.05648 A27 2.05548 0.00140 0.00000 0.00172 0.00173 2.05721 A28 1.75629 0.00201 0.00000 0.00035 0.00035 1.75664 A29 1.69276 -0.00534 0.00000 0.00142 0.00144 1.69419 A30 1.99060 0.00053 0.00000 -0.00041 -0.00041 1.99019 D1 0.89226 -0.00253 0.00000 -0.00587 -0.00587 0.88639 D2 3.02139 -0.00125 0.00000 -0.00461 -0.00461 3.01677 D3 -1.23366 -0.00127 0.00000 -0.00321 -0.00321 -1.23686 D4 3.00233 -0.00167 0.00000 -0.00116 -0.00116 3.00118 D5 -1.15173 -0.00039 0.00000 0.00010 0.00010 -1.15163 D6 0.87641 -0.00041 0.00000 0.00151 0.00151 0.87792 D7 -1.24869 -0.00213 0.00000 -0.00303 -0.00303 -1.25172 D8 0.88043 -0.00084 0.00000 -0.00177 -0.00177 0.87866 D9 2.90857 -0.00087 0.00000 -0.00037 -0.00036 2.90821 D10 -1.01766 -0.00746 0.00000 -0.00435 -0.00435 -1.02201 D11 0.91438 -0.00339 0.00000 -0.00601 -0.00601 0.90837 D12 -2.87159 -0.00431 0.00000 -0.00515 -0.00515 -2.87674 D13 -2.84611 -0.00425 0.00000 -0.00729 -0.00729 -2.85340 D14 -0.91407 -0.00018 0.00000 -0.00895 -0.00895 -0.92302 D15 1.58314 -0.00110 0.00000 -0.00809 -0.00809 1.57506 D16 0.89510 -0.00331 0.00000 -0.00758 -0.00758 0.88752 D17 2.82714 0.00076 0.00000 -0.00923 -0.00924 2.81790 D18 -0.95883 -0.00016 0.00000 -0.00838 -0.00838 -0.96721 D19 -0.25842 -0.00211 0.00000 0.00879 0.00879 -0.24963 D20 2.89381 -0.00190 0.00000 0.00993 0.00993 2.90374 D21 -2.17070 -0.00149 0.00000 0.00763 0.00764 -2.16307 D22 0.98153 -0.00128 0.00000 0.00877 0.00878 0.99030 D23 1.65133 -0.00098 0.00000 0.00808 0.00808 1.65941 D24 -1.47963 -0.00078 0.00000 0.00922 0.00922 -1.47041 D25 0.02070 -0.00148 0.00000 0.00307 0.00307 0.02377 D26 -3.13885 -0.00178 0.00000 0.00322 0.00322 -3.13563 D27 -3.13207 -0.00170 0.00000 0.00187 0.00187 -3.13020 D28 -0.00844 -0.00199 0.00000 0.00202 0.00202 -0.00642 D29 -0.23008 -0.00220 0.00000 -0.01476 -0.01475 -0.24483 D30 1.70308 -0.00101 0.00000 -0.01258 -0.01259 1.69050 D31 -2.16348 -0.00154 0.00000 -0.00924 -0.00924 -2.17272 D32 2.92859 -0.00192 0.00000 -0.01490 -0.01490 2.91369 D33 -1.42144 -0.00074 0.00000 -0.01273 -0.01273 -1.43417 D34 0.99518 -0.00127 0.00000 -0.00938 -0.00938 0.98580 D35 0.88091 -0.00256 0.00000 0.01363 0.01362 0.89453 D36 -1.26079 -0.00219 0.00000 0.01527 0.01527 -1.24552 D37 2.99511 -0.00177 0.00000 0.01523 0.01523 3.01034 D38 -1.24517 -0.00135 0.00000 0.01314 0.01314 -1.23203 D39 2.89632 -0.00099 0.00000 0.01478 0.01478 2.91110 D40 0.86903 -0.00057 0.00000 0.01474 0.01474 0.88377 D41 3.01466 -0.00132 0.00000 0.00924 0.00924 3.02390 D42 0.87296 -0.00095 0.00000 0.01088 0.01088 0.88384 D43 -1.15432 -0.00053 0.00000 0.01084 0.01084 -1.14348 Item Value Threshold Converged? Maximum Force 0.000805 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.024935 0.001800 NO RMS Displacement 0.006981 0.001200 NO Predicted change in Energy=-1.083479D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598348 -1.778275 -0.457389 2 6 0 -1.588364 0.022391 0.168031 3 6 0 -0.666011 1.148309 0.070419 4 6 0 0.663830 1.145999 -0.079878 5 6 0 1.581505 0.017079 -0.217201 6 6 0 0.629557 -1.775669 0.316461 7 1 0 -1.387099 -2.455077 -0.164729 8 1 0 -2.397916 -0.007587 -0.544080 9 1 0 -1.181318 2.117415 0.146416 10 1 0 1.859421 -0.245813 -1.228548 11 1 0 0.551072 -1.649193 1.386181 12 1 0 2.393879 -0.028526 0.493261 13 1 0 1.185380 2.113287 -0.127316 14 1 0 1.422323 -2.443994 0.009004 15 1 0 -0.534095 -1.598135 -1.518771 16 1 0 -1.850700 -0.301019 1.164233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.147948 0.000000 3 C 2.974568 1.458751 0.000000 4 C 3.207333 2.529097 1.338309 0.000000 5 C 2.834210 3.193197 2.532535 1.461316 0.000000 6 C 1.451413 2.859061 3.207598 2.948627 2.098796 7 H 1.079741 2.507805 3.682344 4.145028 3.863538 8 H 2.526123 1.078599 2.170991 3.304623 3.992900 9 H 3.985077 2.134310 1.100220 2.097482 3.489530 10 H 2.997290 3.729556 3.163652 2.164722 1.081282 11 H 2.176368 2.975781 3.322430 3.158344 2.531618 12 H 3.594270 3.995827 3.305551 2.168194 1.080179 13 H 4.293587 3.486077 2.097124 1.099960 2.135201 14 H 2.178030 3.895200 4.155665 3.670321 2.476568 15 H 1.078477 2.565715 3.175828 3.322004 2.962898 16 H 2.525932 1.079737 2.168057 3.156664 3.713432 6 7 8 9 10 6 C 0.000000 7 H 2.181752 0.000000 8 H 3.610020 2.675046 0.000000 9 H 4.297009 4.587684 2.544117 0.000000 10 H 2.498014 4.068470 4.318584 4.089189 0.000000 11 H 1.080027 2.609843 3.888099 4.327301 3.243155 12 H 2.489297 4.540583 4.902838 4.184185 1.815898 13 H 3.953461 5.242995 4.184712 2.382479 2.689311 14 H 1.081511 2.814811 4.564670 5.253978 2.560193 15 H 2.180294 1.815323 2.636986 4.122749 2.764402 16 H 3.007489 2.573137 1.817659 2.707923 4.415138 11 12 13 14 15 11 H 0.000000 12 H 2.611475 0.000000 13 H 4.104787 2.536326 0.000000 14 H 1.813120 2.648190 4.565472 0.000000 15 H 3.101442 3.883938 4.320578 2.622431 0.000000 16 H 2.763213 4.305915 4.088368 4.079164 3.257986 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505203 0.651311 -0.408176 2 6 0 0.348995 1.585309 0.142532 3 6 0 1.433594 0.614184 0.050242 4 6 0 1.373312 -0.718592 -0.055328 5 6 0 0.204847 -1.592443 -0.136071 6 6 0 -1.534090 -0.549812 0.406114 7 1 0 -2.141942 1.476664 -0.126757 8 1 0 0.334936 2.371812 -0.595433 9 1 0 2.424501 1.090889 0.086831 10 1 0 -0.093531 -1.891924 -1.131286 11 1 0 -1.378715 -0.441904 1.469445 12 1 0 0.143253 -2.378671 0.602062 13 1 0 2.317051 -1.281235 -0.107298 14 1 0 -2.241484 -1.323643 0.140697 15 1 0 -1.353525 0.545118 -1.470639 16 1 0 0.060729 1.893153 1.136497 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2766686 3.5637472 2.1458997 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 140.9024381185 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\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000165 -0.000290 0.000664 Ang= 0.09 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) = 0.147084968785 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 1.0071 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 -0.038322947 0.069526652 0.023890570 2 6 0.038236273 -0.069517737 -0.024085195 3 6 -0.000022899 0.000064796 -0.000024243 4 6 0.000046271 -0.000130057 -0.000101018 5 6 -0.038416188 -0.071849062 0.021624707 6 6 0.038299787 0.071920284 -0.021292294 7 1 0.000046033 -0.000002660 0.000086594 8 1 -0.000006230 -0.000015378 -0.000000846 9 1 0.000002183 0.000006627 0.000012789 10 1 0.000010585 -0.000033957 0.000015644 11 1 0.000011466 0.000000740 0.000018118 12 1 0.000093693 -0.000000624 -0.000036233 13 1 0.000008833 0.000004973 -0.000009041 14 1 -0.000032493 0.000005360 -0.000084558 15 1 0.000039559 -0.000010499 -0.000013494 16 1 0.000006075 0.000030542 -0.000001501 ------------------------------------------------------------------- Cartesian Forces: Max 0.071920284 RMS 0.024129312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080988358 RMS 0.012281103 Search for a saddle point. Step number 8 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00190 0.00155 0.00502 0.01382 0.01434 Eigenvalues --- 0.01772 0.02108 0.02283 0.02439 0.02809 Eigenvalues --- 0.02901 0.03085 0.03181 0.03824 0.04167 Eigenvalues --- 0.04919 0.05426 0.06180 0.06579 0.06765 Eigenvalues --- 0.07097 0.09706 0.10147 0.10653 0.11131 Eigenvalues --- 0.12209 0.23640 0.23892 0.24055 0.24081 Eigenvalues --- 0.24118 0.24885 0.25006 0.26264 0.26730 Eigenvalues --- 0.27505 0.34235 0.36565 0.36975 0.72116 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D33 D34 D24 D30 D41 1 0.22398 0.21934 -0.21616 0.20965 -0.20591 D23 D32 D31 D43 D42 1 -0.20549 0.20535 0.20501 -0.20207 -0.20067 RFO step: Lambda0=7.789792495D-07 Lambda=-1.97964895D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00246209 RMS(Int)= 0.00000553 Iteration 2 RMS(Cart)= 0.00000561 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05903 -0.07961 0.00000 0.00000 0.00000 4.05903 R2 2.74277 0.00115 0.00000 0.00037 0.00037 2.74315 R3 2.04041 -0.00001 0.00000 0.00004 0.00004 2.04045 R4 2.03803 0.00001 0.00000 -0.00011 -0.00011 2.03792 R5 2.75664 -0.00314 0.00000 0.00022 0.00022 2.75686 R6 2.03826 0.00001 0.00000 0.00004 0.00004 2.03830 R7 2.04041 -0.00001 0.00000 -0.00004 -0.00004 2.04036 R8 2.52904 -0.00481 0.00000 0.00000 0.00000 2.52903 R9 2.07911 0.00001 0.00000 -0.00007 -0.00007 2.07904 R10 2.76149 -0.00315 0.00000 -0.00069 -0.00069 2.76080 R11 2.07862 0.00001 0.00000 0.00003 0.00003 2.07865 R12 3.96615 -0.08099 0.00000 0.00000 0.00000 3.96615 R13 2.04333 0.00000 0.00000 0.00036 0.00036 2.04369 R14 2.04124 0.00005 0.00000 0.00010 0.00010 2.04134 R15 2.04095 0.00002 0.00000 -0.00015 -0.00015 2.04080 R16 2.04376 0.00000 0.00000 0.00001 0.00001 2.04377 A1 1.80615 0.00445 0.00000 -0.00061 -0.00061 1.80554 A2 1.68088 -0.00541 0.00000 -0.00006 -0.00006 1.68081 A3 1.74568 0.00200 0.00000 0.00090 0.00090 1.74657 A4 2.06533 0.00128 0.00000 -0.00139 -0.00139 2.06394 A5 2.06464 -0.00254 0.00000 0.00005 0.00005 2.06469 A6 1.99871 0.00058 0.00000 0.00126 0.00126 1.99997 A7 1.91360 0.00171 0.00000 0.00059 0.00059 1.91419 A8 1.70157 -0.00211 0.00000 -0.00082 -0.00082 1.70075 A9 1.70069 0.00094 0.00000 0.00078 0.00078 1.70147 A10 2.03963 0.00151 0.00000 -0.00012 -0.00012 2.03951 A11 2.03370 -0.00205 0.00000 -0.00031 -0.00031 2.03339 A12 2.00254 0.00015 0.00000 0.00007 0.00007 2.00262 A13 2.25812 -0.00676 0.00000 -0.00054 -0.00054 2.25758 A14 1.95961 0.00341 0.00000 0.00020 0.00020 1.95981 A15 2.06540 0.00335 0.00000 0.00033 0.00033 2.06573 A16 2.25996 -0.00655 0.00000 -0.00054 -0.00054 2.25942 A17 2.06517 0.00325 0.00000 0.00017 0.00017 2.06533 A18 1.95794 0.00330 0.00000 0.00038 0.00038 1.95832 A19 1.92960 0.00208 0.00000 0.00035 0.00034 1.92995 A20 2.02320 -0.00212 0.00000 -0.00080 -0.00080 2.02240 A21 2.02984 0.00145 0.00000 0.00192 0.00192 2.03176 A22 1.71805 0.00073 0.00000 -0.00223 -0.00223 1.71583 A23 1.70905 -0.00214 0.00000 0.00239 0.00239 1.71144 A24 1.99503 0.00016 0.00000 -0.00163 -0.00163 1.99340 A25 1.82315 0.00435 0.00000 -0.00146 -0.00146 1.82169 A26 2.05648 -0.00256 0.00000 0.00054 0.00054 2.05702 A27 2.05721 0.00126 0.00000 -0.00108 -0.00108 2.05613 A28 1.75664 0.00200 0.00000 0.00077 0.00077 1.75741 A29 1.69419 -0.00533 0.00000 -0.00020 -0.00020 1.69399 A30 1.99019 0.00058 0.00000 0.00114 0.00114 1.99133 D1 0.88639 -0.00249 0.00000 -0.00003 -0.00003 0.88637 D2 3.01677 -0.00121 0.00000 -0.00035 -0.00035 3.01642 D3 -1.23686 -0.00129 0.00000 -0.00028 -0.00029 -1.23715 D4 3.00118 -0.00179 0.00000 -0.00169 -0.00169 2.99948 D5 -1.15163 -0.00050 0.00000 -0.00202 -0.00202 -1.15365 D6 0.87792 -0.00059 0.00000 -0.00195 -0.00195 0.87596 D7 -1.25172 -0.00213 0.00000 -0.00021 -0.00021 -1.25193 D8 0.87866 -0.00084 0.00000 -0.00054 -0.00054 0.87812 D9 2.90821 -0.00093 0.00000 -0.00047 -0.00047 2.90774 D10 -1.02201 -0.00752 0.00000 -0.00127 -0.00127 -1.02328 D11 0.90837 -0.00340 0.00000 -0.00103 -0.00103 0.90734 D12 -2.87674 -0.00434 0.00000 0.00034 0.00034 -2.87640 D13 -2.85340 -0.00428 0.00000 -0.00027 -0.00027 -2.85366 D14 -0.92302 -0.00017 0.00000 -0.00003 -0.00003 -0.92305 D15 1.57506 -0.00111 0.00000 0.00134 0.00134 1.57640 D16 0.88752 -0.00330 0.00000 -0.00056 -0.00056 0.88697 D17 2.81790 0.00082 0.00000 -0.00032 -0.00032 2.81758 D18 -0.96721 -0.00012 0.00000 0.00105 0.00105 -0.96616 D19 -0.24963 -0.00216 0.00000 0.00141 0.00141 -0.24822 D20 2.90374 -0.00193 0.00000 0.00251 0.00250 2.90625 D21 -2.16307 -0.00151 0.00000 0.00212 0.00212 -2.16095 D22 0.99030 -0.00127 0.00000 0.00321 0.00321 0.99351 D23 1.65941 -0.00100 0.00000 0.00260 0.00259 1.66200 D24 -1.47041 -0.00077 0.00000 0.00369 0.00369 -1.46672 D25 0.02377 -0.00153 0.00000 0.00053 0.00052 0.02430 D26 -3.13563 -0.00178 0.00000 0.00094 0.00094 -3.13469 D27 -3.13020 -0.00178 0.00000 -0.00063 -0.00063 -3.13083 D28 -0.00642 -0.00204 0.00000 -0.00021 -0.00021 -0.00663 D29 -0.24483 -0.00206 0.00000 -0.00316 -0.00315 -0.24798 D30 1.69050 -0.00101 0.00000 -0.00619 -0.00619 1.68430 D31 -2.17272 -0.00161 0.00000 -0.00752 -0.00752 -2.18024 D32 2.91369 -0.00182 0.00000 -0.00355 -0.00355 2.91014 D33 -1.43417 -0.00077 0.00000 -0.00659 -0.00659 -1.44075 D34 0.98580 -0.00137 0.00000 -0.00791 -0.00791 0.97789 D35 0.89453 -0.00249 0.00000 0.00362 0.00362 0.89816 D36 -1.24552 -0.00221 0.00000 0.00327 0.00327 -1.24225 D37 3.01034 -0.00184 0.00000 0.00195 0.00195 3.01229 D38 -1.23203 -0.00131 0.00000 0.00558 0.00558 -1.22645 D39 2.91110 -0.00102 0.00000 0.00523 0.00523 2.91632 D40 0.88377 -0.00065 0.00000 0.00391 0.00391 0.88768 D41 3.02390 -0.00114 0.00000 0.00722 0.00722 3.03112 D42 0.88384 -0.00086 0.00000 0.00686 0.00687 0.89071 D43 -1.14348 -0.00049 0.00000 0.00555 0.00555 -1.13793 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.011465 0.001800 NO RMS Displacement 0.002463 0.001200 NO Predicted change in Energy=-5.847089D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597559 -1.778378 -0.457660 2 6 0 -1.588093 0.022302 0.166898 3 6 0 -0.665946 1.148694 0.071094 4 6 0 0.663943 1.146224 -0.078745 5 6 0 1.580466 0.017038 -0.217681 6 6 0 0.629247 -1.775406 0.318300 7 1 0 -1.386126 -2.455235 -0.164560 8 1 0 -2.396191 -0.007914 -0.546886 9 1 0 -1.181202 2.117612 0.149277 10 1 0 1.853354 -0.247524 -1.230164 11 1 0 0.549633 -1.647981 1.387742 12 1 0 2.397431 -0.028316 0.487594 13 1 0 1.186032 2.113348 -0.123895 14 1 0 1.422161 -2.443673 0.011088 15 1 0 -0.531607 -1.598933 -1.518997 16 1 0 -1.852425 -0.300667 1.162690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.147948 0.000000 3 C 2.975233 1.458867 0.000000 4 C 3.207531 2.528875 1.338306 0.000000 5 C 2.832825 3.191817 2.531878 1.460951 0.000000 6 C 1.451611 2.858544 3.207647 2.948689 2.098796 7 H 1.079760 2.507757 3.682730 4.144955 3.862075 8 H 2.525388 1.078621 2.171034 3.303878 3.990338 9 H 3.985944 2.134524 1.100183 2.097653 3.489109 10 H 2.991195 3.723996 3.160628 2.164023 1.081473 11 H 2.176823 2.974925 3.321534 3.157726 2.532250 12 H 3.595300 3.998726 3.308036 2.169162 1.080232 13 H 4.293964 3.486087 2.097237 1.099975 2.135156 14 H 2.177524 3.894476 4.155587 3.670194 2.476387 15 H 1.078419 2.566478 3.177404 3.322582 2.960682 16 H 2.526628 1.079714 2.167940 3.157018 3.713637 6 7 8 9 10 6 C 0.000000 7 H 2.181066 0.000000 8 H 3.609134 2.675030 0.000000 9 H 4.296729 4.588182 2.545329 0.000000 10 H 2.496117 4.062478 4.310790 4.087206 0.000000 11 H 1.079945 2.609303 3.887221 4.325422 3.242592 12 H 2.491477 4.542086 4.904016 4.186416 1.815149 13 H 3.953221 5.243053 4.184614 2.382947 2.691257 14 H 1.081514 2.813799 4.563340 5.253753 2.559239 15 H 2.180455 1.816027 2.636857 4.125266 2.756405 16 H 3.007748 2.573167 1.817701 2.706588 4.411504 11 12 13 14 15 11 H 0.000000 12 H 2.616857 0.000000 13 H 4.103371 2.535376 0.000000 14 H 1.813728 2.648048 4.565131 0.000000 15 H 3.101712 3.882333 4.321762 2.621442 0.000000 16 H 2.763292 4.311752 4.088397 4.079409 3.259064 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505379 0.650827 -0.408241 2 6 0 0.349071 1.584905 0.141480 3 6 0 1.434025 0.613869 0.050616 4 6 0 1.373360 -0.718903 -0.054746 5 6 0 0.204484 -1.591440 -0.137121 6 6 0 -1.533869 -0.549303 0.407879 7 1 0 -2.141992 1.476059 -0.126112 8 1 0 0.334684 2.370061 -0.597944 9 1 0 2.424877 1.090434 0.089333 10 1 0 -0.095588 -1.885622 -1.133613 11 1 0 -1.377322 -0.440551 1.470869 12 1 0 0.142816 -2.382567 0.595830 13 1 0 2.316870 -1.282146 -0.104667 14 1 0 -2.241372 -1.323109 0.142668 15 1 0 -1.354648 0.543154 -1.470632 16 1 0 0.061523 1.894561 1.135065 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2788891 3.5629188 2.1465127 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 140.9081063027 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\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000096 0.000064 Ang= -0.01 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) = 0.147085164856 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0071 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 -0.038282567 0.069508443 0.024157227 2 6 0.038207378 -0.069440732 -0.024160234 3 6 -0.000042829 -0.000004915 0.000037845 4 6 -0.000029542 0.000029693 0.000063080 5 6 -0.038083771 -0.072042909 0.021410802 6 6 0.038269195 0.071977717 -0.021552927 7 1 -0.000011111 0.000005660 -0.000018522 8 1 -0.000010284 -0.000008792 0.000007818 9 1 -0.000000302 -0.000004342 -0.000002691 10 1 0.000033302 -0.000008233 0.000003226 11 1 0.000020875 -0.000013972 0.000003845 12 1 -0.000074252 0.000019745 0.000038651 13 1 -0.000002754 -0.000000012 -0.000006773 14 1 0.000010129 -0.000007761 0.000014385 15 1 -0.000009344 -0.000014685 0.000004491 16 1 0.000005876 0.000005093 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.072042909 RMS 0.024132850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080966262 RMS 0.012279976 Search for a saddle point. Step number 9 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 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00262 0.00238 0.00499 0.01379 0.01436 Eigenvalues --- 0.01776 0.02251 0.02284 0.02456 0.02809 Eigenvalues --- 0.02927 0.03086 0.03181 0.03841 0.04220 Eigenvalues --- 0.04919 0.05425 0.06187 0.06583 0.06764 Eigenvalues --- 0.07112 0.09713 0.10147 0.10653 0.11137 Eigenvalues --- 0.12207 0.23658 0.23893 0.24055 0.24085 Eigenvalues --- 0.24128 0.24892 0.25016 0.26264 0.26730 Eigenvalues --- 0.27505 0.34278 0.36594 0.36988 0.72128 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D32 D29 D33 D24 D20 1 0.23443 0.22419 0.22265 -0.21800 -0.21378 D30 D37 D34 D36 D23 1 0.21241 -0.21048 0.20062 -0.20039 -0.19821 RFO step: Lambda0=3.221911397D-08 Lambda=-9.65522694D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00155557 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05903 -0.07961 0.00000 0.00000 0.00000 4.05903 R2 2.74315 0.00112 0.00000 -0.00003 -0.00003 2.74312 R3 2.04045 0.00000 0.00000 0.00002 0.00002 2.04047 R4 2.03792 -0.00001 0.00000 0.00006 0.00006 2.03798 R5 2.75686 -0.00318 0.00000 -0.00014 -0.00014 2.75671 R6 2.03830 0.00000 0.00000 -0.00001 -0.00001 2.03829 R7 2.04036 0.00000 0.00000 0.00006 0.00006 2.04042 R8 2.52903 -0.00477 0.00000 -0.00002 -0.00002 2.52901 R9 2.07904 0.00000 0.00000 0.00003 0.00003 2.07908 R10 2.76080 -0.00295 0.00000 0.00015 0.00015 2.76094 R11 2.07865 0.00000 0.00000 0.00003 0.00003 2.07868 R12 3.96615 -0.08097 0.00000 0.00000 0.00000 3.96615 R13 2.04369 0.00001 0.00000 -0.00018 -0.00018 2.04351 R14 2.04134 -0.00003 0.00000 -0.00001 -0.00001 2.04134 R15 2.04080 0.00000 0.00000 0.00007 0.00007 2.04087 R16 2.04377 0.00001 0.00000 0.00005 0.00005 2.04381 A1 1.80554 0.00449 0.00000 0.00131 0.00130 1.80684 A2 1.68081 -0.00546 0.00000 -0.00064 -0.00064 1.68018 A3 1.74657 0.00199 0.00000 -0.00047 -0.00047 1.74610 A4 2.06394 0.00137 0.00000 0.00046 0.00046 2.06440 A5 2.06469 -0.00258 0.00000 -0.00015 -0.00015 2.06454 A6 1.99997 0.00054 0.00000 -0.00047 -0.00047 1.99950 A7 1.91419 0.00170 0.00000 0.00039 0.00039 1.91457 A8 1.70075 -0.00208 0.00000 -0.00014 -0.00014 1.70062 A9 1.70147 0.00091 0.00000 -0.00011 -0.00011 1.70136 A10 2.03951 0.00153 0.00000 0.00032 0.00032 2.03983 A11 2.03339 -0.00206 0.00000 -0.00035 -0.00035 2.03304 A12 2.00262 0.00015 0.00000 -0.00009 -0.00009 2.00253 A13 2.25758 -0.00672 0.00000 0.00025 0.00025 2.25783 A14 1.95981 0.00338 0.00000 -0.00014 -0.00013 1.95968 A15 2.06573 0.00334 0.00000 -0.00012 -0.00012 2.06561 A16 2.25942 -0.00656 0.00000 0.00035 0.00035 2.25977 A17 2.06533 0.00324 0.00000 -0.00015 -0.00015 2.06518 A18 1.95832 0.00331 0.00000 -0.00019 -0.00019 1.95813 A19 1.92995 0.00200 0.00000 -0.00013 -0.00014 1.92981 A20 2.02240 -0.00208 0.00000 0.00074 0.00074 2.02314 A21 2.03176 0.00140 0.00000 -0.00100 -0.00100 2.03077 A22 1.71583 0.00081 0.00000 0.00084 0.00084 1.71667 A23 1.71144 -0.00217 0.00000 -0.00110 -0.00110 1.71033 A24 1.99340 0.00020 0.00000 0.00059 0.00059 1.99399 A25 1.82169 0.00438 0.00000 0.00079 0.00079 1.82248 A26 2.05702 -0.00260 0.00000 -0.00010 -0.00010 2.05692 A27 2.05613 0.00132 0.00000 0.00026 0.00026 2.05639 A28 1.75741 0.00201 0.00000 -0.00031 -0.00031 1.75710 A29 1.69399 -0.00536 0.00000 -0.00013 -0.00013 1.69386 A30 1.99133 0.00055 0.00000 -0.00041 -0.00041 1.99092 D1 0.88637 -0.00258 0.00000 -0.00354 -0.00354 0.88283 D2 3.01642 -0.00125 0.00000 -0.00310 -0.00310 3.01332 D3 -1.23715 -0.00135 0.00000 -0.00324 -0.00324 -1.24039 D4 2.99948 -0.00178 0.00000 -0.00292 -0.00292 2.99656 D5 -1.15365 -0.00046 0.00000 -0.00248 -0.00248 -1.15613 D6 0.87596 -0.00055 0.00000 -0.00262 -0.00262 0.87334 D7 -1.25193 -0.00218 0.00000 -0.00366 -0.00366 -1.25560 D8 0.87812 -0.00086 0.00000 -0.00322 -0.00322 0.87490 D9 2.90774 -0.00095 0.00000 -0.00337 -0.00337 2.90437 D10 -1.02328 -0.00754 0.00000 0.00207 0.00208 -1.02120 D11 0.90734 -0.00341 0.00000 0.00217 0.00217 0.90951 D12 -2.87640 -0.00436 0.00000 0.00163 0.00163 -2.87477 D13 -2.85366 -0.00431 0.00000 0.00185 0.00185 -2.85181 D14 -0.92305 -0.00017 0.00000 0.00195 0.00195 -0.92110 D15 1.57640 -0.00113 0.00000 0.00141 0.00141 1.57780 D16 0.88697 -0.00332 0.00000 0.00229 0.00229 0.88926 D17 2.81758 0.00081 0.00000 0.00239 0.00239 2.81996 D18 -0.96616 -0.00014 0.00000 0.00184 0.00184 -0.96432 D19 -0.24822 -0.00213 0.00000 0.00256 0.00256 -0.24565 D20 2.90625 -0.00189 0.00000 0.00242 0.00242 2.90867 D21 -2.16095 -0.00151 0.00000 0.00230 0.00230 -2.15865 D22 0.99351 -0.00127 0.00000 0.00215 0.00216 0.99567 D23 1.66200 -0.00102 0.00000 0.00249 0.00249 1.66449 D24 -1.46672 -0.00078 0.00000 0.00235 0.00235 -1.46438 D25 0.02430 -0.00150 0.00000 -0.00049 -0.00049 0.02381 D26 -3.13469 -0.00177 0.00000 -0.00023 -0.00023 -3.13491 D27 -3.13083 -0.00176 0.00000 -0.00034 -0.00034 -3.13116 D28 -0.00663 -0.00202 0.00000 -0.00008 -0.00008 -0.00670 D29 -0.24798 -0.00212 0.00000 -0.00088 -0.00088 -0.24886 D30 1.68430 -0.00100 0.00000 0.00052 0.00052 1.68483 D31 -2.18024 -0.00155 0.00000 0.00119 0.00119 -2.17905 D32 2.91014 -0.00188 0.00000 -0.00112 -0.00112 2.90902 D33 -1.44075 -0.00075 0.00000 0.00027 0.00027 -1.44048 D34 0.97789 -0.00131 0.00000 0.00095 0.00095 0.97883 D35 0.89816 -0.00248 0.00000 -0.00081 -0.00081 0.89735 D36 -1.24225 -0.00217 0.00000 -0.00087 -0.00087 -1.24313 D37 3.01229 -0.00175 0.00000 -0.00034 -0.00034 3.01195 D38 -1.22645 -0.00134 0.00000 -0.00204 -0.00204 -1.22849 D39 2.91632 -0.00103 0.00000 -0.00211 -0.00211 2.91422 D40 0.88768 -0.00061 0.00000 -0.00157 -0.00157 0.88611 D41 3.03112 -0.00123 0.00000 -0.00259 -0.00259 3.02853 D42 0.89071 -0.00092 0.00000 -0.00265 -0.00265 0.88805 D43 -1.13793 -0.00051 0.00000 -0.00212 -0.00212 -1.14005 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005898 0.001800 NO RMS Displacement 0.001555 0.001200 NO Predicted change in Energy=-4.345542D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598005 -1.778871 -0.456311 2 6 0 -1.588565 0.022707 0.165614 3 6 0 -0.665933 1.148736 0.071387 4 6 0 0.663952 1.146180 -0.078385 5 6 0 1.580733 0.017228 -0.218329 6 6 0 0.630075 -1.775529 0.317598 7 1 0 -1.386692 -2.454837 -0.161439 8 1 0 -2.395479 -0.007617 -0.549494 9 1 0 -1.180893 2.117737 0.150729 10 1 0 1.854561 -0.246586 -1.230654 11 1 0 0.552056 -1.648591 1.387250 12 1 0 2.396653 -0.028357 0.488135 13 1 0 1.186090 2.113347 -0.122371 14 1 0 1.422843 -2.443508 0.009299 15 1 0 -0.533530 -1.601144 -1.518060 16 1 0 -1.854749 -0.299706 1.161126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.147948 0.000000 3 C 2.975560 1.458790 0.000000 4 C 3.208004 2.528945 1.338295 0.000000 5 C 2.833639 3.192474 2.532144 1.461029 0.000000 6 C 1.451594 2.859915 3.208049 2.948616 2.098796 7 H 1.079771 2.507178 3.682314 4.144799 3.862636 8 H 2.525259 1.078615 2.171170 3.303530 3.990057 9 H 3.986453 2.134377 1.100201 2.097587 3.489258 10 H 2.993757 3.725211 3.161506 2.164502 1.081379 11 H 2.176770 2.977900 3.322654 3.157745 2.531998 12 H 3.595032 3.998573 3.307364 2.168579 1.080229 13 H 4.294633 3.486032 2.097142 1.099988 2.135103 14 H 2.177697 3.895540 4.155846 3.670077 2.476281 15 H 1.078450 2.566076 3.178948 3.324819 2.962860 16 H 2.526546 1.079745 2.167671 3.157662 3.715627 6 7 8 9 10 6 C 0.000000 7 H 2.181349 0.000000 8 H 3.609894 2.675280 0.000000 9 H 4.297088 4.587835 2.546107 0.000000 10 H 2.496821 4.065133 4.310907 4.088058 0.000000 11 H 1.079980 2.609064 3.889953 4.326352 3.242770 12 H 2.490480 4.541305 4.903227 4.185498 1.815413 13 H 3.952984 5.242999 4.184323 2.382690 2.691548 14 H 1.081539 2.814741 4.563486 5.253989 2.559361 15 H 2.180372 1.815790 2.635204 4.127228 2.760509 16 H 3.010638 2.571545 1.817670 2.705367 4.413888 11 12 13 14 15 11 H 0.000000 12 H 2.614594 0.000000 13 H 4.102820 2.534773 0.000000 14 H 1.813536 2.647744 4.564901 0.000000 15 H 3.101866 3.883870 4.324637 2.621030 0.000000 16 H 2.768273 4.312883 4.088629 4.082304 3.258435 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505488 0.652187 -0.406716 2 6 0 0.350294 1.585144 0.140409 3 6 0 1.434397 0.613138 0.051008 4 6 0 1.372956 -0.719581 -0.054434 5 6 0 0.203824 -1.591803 -0.137881 6 6 0 -1.534312 -0.549374 0.407254 7 1 0 -2.140727 1.477856 -0.122731 8 1 0 0.336105 2.369171 -0.600206 9 1 0 2.425597 1.088924 0.090918 10 1 0 -0.095716 -1.886681 -1.134226 11 1 0 -1.378228 -0.442389 1.470527 12 1 0 0.141607 -2.381888 0.596141 13 1 0 2.316241 -1.283320 -0.103280 14 1 0 -2.241956 -1.322685 0.140877 15 1 0 -1.356506 0.546090 -1.469543 16 1 0 0.063559 1.896654 1.133683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2776921 3.5627506 2.1456704 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 140.9007944897 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\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000075 -0.000037 0.000252 Ang= -0.03 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) = 0.147084675768 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0071 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 -0.038243660 0.069528762 0.023968261 2 6 0.038217104 -0.069515591 -0.023983710 3 6 -0.000022868 0.000019192 -0.000004655 4 6 0.000005097 0.000006563 -0.000006360 5 6 -0.038156911 -0.071987388 0.021531358 6 6 0.038169114 0.071961252 -0.021505674 7 1 0.000023629 -0.000005691 0.000015045 8 1 0.000006019 0.000000764 -0.000003683 9 1 -0.000000447 0.000001385 0.000004168 10 1 0.000003019 -0.000012821 0.000003435 11 1 0.000008127 -0.000001453 -0.000001766 12 1 0.000006727 0.000010759 0.000000617 13 1 0.000000186 0.000001632 -0.000002506 14 1 -0.000016743 0.000002110 -0.000015291 15 1 0.000006728 -0.000007872 0.000003326 16 1 -0.000005121 -0.000001604 -0.000002567 ------------------------------------------------------------------- Cartesian Forces: Max 0.071987388 RMS 0.024125980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080956166 RMS 0.012279155 Search for a saddle point. Step number 10 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 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00170 0.00143 0.00491 0.01377 0.01430 Eigenvalues --- 0.01774 0.02278 0.02309 0.02495 0.02809 Eigenvalues --- 0.02948 0.03086 0.03182 0.03867 0.04270 Eigenvalues --- 0.04934 0.05422 0.06190 0.06589 0.06760 Eigenvalues --- 0.07115 0.09716 0.10150 0.10653 0.11139 Eigenvalues --- 0.12205 0.23676 0.23894 0.24055 0.24094 Eigenvalues --- 0.24134 0.24895 0.25025 0.26264 0.26731 Eigenvalues --- 0.27505 0.34366 0.36598 0.36998 0.72127 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D24 D33 D23 D22 D20 1 0.23650 -0.22165 0.21928 0.21899 0.21226 D34 D32 D30 D21 D19 1 -0.20885 -0.20700 -0.20626 0.20176 0.19503 RFO step: Lambda0=3.393666475D-09 Lambda=-1.71554754D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093049 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05903 -0.07962 0.00000 0.00000 0.00000 4.05903 R2 2.74312 0.00106 0.00000 0.00002 0.00002 2.74313 R3 2.04047 -0.00001 0.00000 0.00001 0.00001 2.04048 R4 2.03798 0.00000 0.00000 -0.00003 -0.00003 2.03795 R5 2.75671 -0.00313 0.00000 0.00001 0.00001 2.75673 R6 2.03829 0.00000 0.00000 0.00003 0.00003 2.03832 R7 2.04042 0.00000 0.00000 -0.00005 -0.00005 2.04037 R8 2.52901 -0.00478 0.00000 0.00000 0.00000 2.52901 R9 2.07908 0.00000 0.00000 0.00001 0.00001 2.07909 R10 2.76094 -0.00301 0.00000 0.00001 0.00001 2.76095 R11 2.07868 0.00000 0.00000 0.00002 0.00002 2.07870 R12 3.96615 -0.08096 0.00000 0.00000 0.00000 3.96615 R13 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R14 2.04134 0.00001 0.00000 0.00004 0.00004 2.04137 R15 2.04087 0.00000 0.00000 -0.00005 -0.00005 2.04082 R16 2.04381 -0.00001 0.00000 0.00000 0.00000 2.04381 A1 1.80684 0.00447 0.00000 0.00064 0.00064 1.80748 A2 1.68018 -0.00543 0.00000 -0.00010 -0.00010 1.68008 A3 1.74610 0.00199 0.00000 -0.00004 -0.00004 1.74606 A4 2.06440 0.00134 0.00000 -0.00044 -0.00044 2.06395 A5 2.06454 -0.00257 0.00000 -0.00002 -0.00002 2.06452 A6 1.99950 0.00055 0.00000 0.00016 0.00016 1.99966 A7 1.91457 0.00170 0.00000 0.00024 0.00023 1.91481 A8 1.70062 -0.00209 0.00000 -0.00049 -0.00049 1.70012 A9 1.70136 0.00092 0.00000 0.00024 0.00024 1.70160 A10 2.03983 0.00151 0.00000 -0.00029 -0.00029 2.03954 A11 2.03304 -0.00205 0.00000 0.00023 0.00023 2.03327 A12 2.00253 0.00015 0.00000 0.00007 0.00007 2.00260 A13 2.25783 -0.00672 0.00000 0.00003 0.00003 2.25786 A14 1.95968 0.00338 0.00000 -0.00003 -0.00003 1.95964 A15 2.06561 0.00333 0.00000 0.00000 0.00000 2.06562 A16 2.25977 -0.00658 0.00000 0.00011 0.00011 2.25988 A17 2.06518 0.00326 0.00000 -0.00005 -0.00005 2.06513 A18 1.95813 0.00332 0.00000 -0.00006 -0.00006 1.95807 A19 1.92981 0.00203 0.00000 0.00028 0.00028 1.93009 A20 2.02314 -0.00209 0.00000 0.00007 0.00007 2.02321 A21 2.03077 0.00141 0.00000 -0.00008 -0.00008 2.03069 A22 1.71667 0.00077 0.00000 -0.00032 -0.00032 1.71635 A23 1.71033 -0.00214 0.00000 0.00011 0.00011 1.71044 A24 1.99399 0.00019 0.00000 -0.00006 -0.00006 1.99393 A25 1.82248 0.00438 0.00000 0.00051 0.00051 1.82299 A26 2.05692 -0.00258 0.00000 0.00015 0.00015 2.05707 A27 2.05639 0.00128 0.00000 -0.00041 -0.00041 2.05598 A28 1.75710 0.00200 0.00000 -0.00009 -0.00009 1.75701 A29 1.69386 -0.00535 0.00000 -0.00029 -0.00029 1.69357 A30 1.99092 0.00057 0.00000 0.00017 0.00017 1.99109 D1 0.88283 -0.00254 0.00000 -0.00130 -0.00130 0.88152 D2 3.01332 -0.00125 0.00000 -0.00179 -0.00179 3.01153 D3 -1.24039 -0.00134 0.00000 -0.00177 -0.00177 -1.24216 D4 2.99656 -0.00178 0.00000 -0.00163 -0.00163 2.99493 D5 -1.15613 -0.00048 0.00000 -0.00212 -0.00212 -1.15825 D6 0.87334 -0.00057 0.00000 -0.00210 -0.00210 0.87124 D7 -1.25560 -0.00215 0.00000 -0.00150 -0.00150 -1.25710 D8 0.87490 -0.00086 0.00000 -0.00199 -0.00199 0.87291 D9 2.90437 -0.00095 0.00000 -0.00197 -0.00197 2.90240 D10 -1.02120 -0.00753 0.00000 0.00132 0.00132 -1.01988 D11 0.90951 -0.00340 0.00000 0.00162 0.00162 0.91112 D12 -2.87477 -0.00435 0.00000 0.00153 0.00153 -2.87324 D13 -2.85181 -0.00431 0.00000 0.00121 0.00121 -2.85060 D14 -0.92110 -0.00018 0.00000 0.00151 0.00151 -0.91959 D15 1.57780 -0.00113 0.00000 0.00143 0.00143 1.57923 D16 0.88926 -0.00332 0.00000 0.00168 0.00168 0.89094 D17 2.81996 0.00081 0.00000 0.00198 0.00198 2.82194 D18 -0.96432 -0.00014 0.00000 0.00190 0.00190 -0.96242 D19 -0.24565 -0.00215 0.00000 0.00079 0.00079 -0.24487 D20 2.90867 -0.00190 0.00000 0.00067 0.00067 2.90933 D21 -2.15865 -0.00151 0.00000 0.00141 0.00141 -2.15724 D22 0.99567 -0.00127 0.00000 0.00129 0.00129 0.99696 D23 1.66449 -0.00102 0.00000 0.00137 0.00137 1.66586 D24 -1.46438 -0.00078 0.00000 0.00124 0.00124 -1.46313 D25 0.02381 -0.00151 0.00000 -0.00075 -0.00075 0.02306 D26 -3.13491 -0.00176 0.00000 -0.00043 -0.00043 -3.13535 D27 -3.13116 -0.00177 0.00000 -0.00062 -0.00062 -3.13179 D28 -0.00670 -0.00202 0.00000 -0.00031 -0.00031 -0.00701 D29 -0.24886 -0.00208 0.00000 0.00079 0.00079 -0.24807 D30 1.68483 -0.00100 0.00000 0.00062 0.00062 1.68545 D31 -2.17905 -0.00157 0.00000 0.00051 0.00051 -2.17854 D32 2.90902 -0.00184 0.00000 0.00049 0.00049 2.90951 D33 -1.44048 -0.00076 0.00000 0.00032 0.00032 -1.44016 D34 0.97883 -0.00133 0.00000 0.00021 0.00021 0.97904 D35 0.89735 -0.00246 0.00000 -0.00139 -0.00139 0.89595 D36 -1.24313 -0.00218 0.00000 -0.00172 -0.00172 -1.24485 D37 3.01195 -0.00178 0.00000 -0.00180 -0.00180 3.01015 D38 -1.22849 -0.00130 0.00000 -0.00142 -0.00142 -1.22991 D39 2.91422 -0.00101 0.00000 -0.00174 -0.00174 2.91247 D40 0.88611 -0.00062 0.00000 -0.00182 -0.00182 0.88429 D41 3.02853 -0.00117 0.00000 -0.00131 -0.00131 3.02722 D42 0.88805 -0.00089 0.00000 -0.00164 -0.00164 0.88642 D43 -1.14005 -0.00049 0.00000 -0.00171 -0.00171 -1.14177 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003850 0.001800 NO RMS Displacement 0.000930 0.001200 YES Predicted change in Energy=-6.980488D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598344 -1.779028 -0.455720 2 6 0 -1.588725 0.022962 0.165294 3 6 0 -0.665961 1.148922 0.071446 4 6 0 0.663919 1.146310 -0.078363 5 6 0 1.580827 0.017409 -0.217910 6 6 0 0.630420 -1.775751 0.317116 7 1 0 -1.386721 -2.454779 -0.159511 8 1 0 -2.394789 -0.007456 -0.550794 9 1 0 -1.180856 2.117942 0.151032 10 1 0 1.855171 -0.246428 -1.230090 11 1 0 0.553447 -1.649775 1.386934 12 1 0 2.396477 -0.028018 0.488906 13 1 0 1.186050 2.113490 -0.122425 14 1 0 1.422956 -2.443287 0.007261 15 1 0 -0.534675 -1.602211 -1.517656 16 1 0 -1.856080 -0.299112 1.160573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.147948 0.000000 3 C 2.975798 1.458797 0.000000 4 C 3.208319 2.528969 1.338294 0.000000 5 C 2.834171 3.192638 2.532214 1.461032 0.000000 6 C 1.451602 2.860598 3.208531 2.948892 2.098796 7 H 1.079777 2.507091 3.682323 4.144823 3.862831 8 H 2.524821 1.078632 2.171000 3.303038 3.989606 9 H 3.986709 2.134362 1.100205 2.097590 3.489306 10 H 2.994703 3.725599 3.161820 2.164550 1.081379 11 H 2.176856 2.979824 3.324179 3.158700 2.531903 12 H 3.595457 3.998644 3.307263 2.168548 1.080249 13 H 4.294979 3.486038 2.097122 1.099999 2.135070 14 H 2.177440 3.895841 4.155919 3.669969 2.476014 15 H 1.078437 2.566033 3.179814 3.326043 2.964432 16 H 2.526748 1.079718 2.167806 3.158259 3.716548 6 7 8 9 10 6 C 0.000000 7 H 2.181081 0.000000 8 H 3.609990 2.675574 0.000000 9 H 4.297575 4.587875 2.546274 0.000000 10 H 2.496535 4.066057 4.310535 4.088423 0.000000 11 H 1.079955 2.608405 3.891542 4.327927 3.242326 12 H 2.490590 4.541168 4.902819 4.185286 1.815396 13 H 3.953240 5.243053 4.183816 2.382654 2.691441 14 H 1.081539 2.814646 4.562880 5.254076 2.558131 15 H 2.180356 1.815878 2.634025 4.128148 2.762645 16 H 3.012402 2.570958 1.817704 2.705041 4.414909 11 12 13 14 15 11 H 0.000000 12 H 2.614060 0.000000 13 H 4.103719 2.534742 0.000000 14 H 1.813616 2.648254 4.564773 0.000000 15 H 3.102082 3.885361 4.325968 2.620134 0.000000 16 H 2.771525 4.313799 4.089166 4.084078 3.258388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505529 0.652887 -0.406085 2 6 0 0.350822 1.585184 0.140238 3 6 0 1.434667 0.612855 0.051105 4 6 0 1.372902 -0.719832 -0.054533 5 6 0 0.203651 -1.591927 -0.137685 6 6 0 -1.534711 -0.549480 0.406694 7 1 0 -2.140369 1.478374 -0.120658 8 1 0 0.336636 2.368425 -0.601232 9 1 0 2.425983 1.088381 0.091317 10 1 0 -0.095988 -1.887137 -1.133902 11 1 0 -1.379605 -0.443652 1.470201 12 1 0 0.141455 -2.381814 0.596582 13 1 0 2.316086 -1.283749 -0.103523 14 1 0 -2.242094 -1.322455 0.138653 15 1 0 -1.357447 0.547726 -1.469118 16 1 0 0.064531 1.897779 1.133271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2773676 3.5622826 2.1451323 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 140.8960868410 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\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000051 -0.000002 0.000101 Ang= -0.01 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) = 0.147084630218 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0071 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 -0.038201265 0.069527532 0.023968389 2 6 0.038214586 -0.069518553 -0.023975927 3 6 -0.000012285 -0.000000360 0.000004808 4 6 0.000010778 -0.000000983 0.000011916 5 6 -0.038153238 -0.071987092 0.021466433 6 6 0.038141661 0.071982414 -0.021486360 7 1 0.000001615 0.000001035 -0.000002572 8 1 -0.000009618 -0.000000772 0.000006275 9 1 -0.000000284 -0.000000034 -0.000002532 10 1 0.000002574 -0.000002142 -0.000001080 11 1 0.000000513 0.000000942 0.000000494 12 1 -0.000005391 0.000003890 -0.000000064 13 1 -0.000000005 0.000000093 0.000000997 14 1 0.000001826 -0.000004368 0.000005538 15 1 0.000001520 0.000000347 0.000002591 16 1 0.000007013 -0.000001948 0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.071987092 RMS 0.024123149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080954255 RMS 0.012279382 Search for a saddle point. Step number 11 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 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00190 0.00158 0.00493 0.01375 0.01405 Eigenvalues --- 0.01768 0.02285 0.02323 0.02518 0.02809 Eigenvalues --- 0.02957 0.03086 0.03178 0.03868 0.04261 Eigenvalues --- 0.04936 0.05418 0.06192 0.06592 0.06754 Eigenvalues --- 0.07117 0.09719 0.10152 0.10653 0.11142 Eigenvalues --- 0.12203 0.23685 0.23894 0.24055 0.24096 Eigenvalues --- 0.24137 0.24896 0.25027 0.26264 0.26731 Eigenvalues --- 0.27505 0.34400 0.36602 0.37000 0.72115 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D24 D33 D20 D32 D34 1 0.22537 -0.22421 0.21714 -0.21696 -0.21146 D30 D23 D22 D29 D19 1 -0.21069 0.20678 0.20467 -0.20344 0.19855 RFO step: Lambda0=8.292401481D-10 Lambda=-3.31536270D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035690 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Iteration 1 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 4.05903 -0.07963 0.00000 0.00000 0.00000 4.05903 R2 2.74313 0.00106 0.00000 -0.00003 -0.00003 2.74310 R3 2.04048 0.00000 0.00000 -0.00001 -0.00001 2.04047 R4 2.03795 0.00000 0.00000 -0.00001 -0.00001 2.03794 R5 2.75673 -0.00314 0.00000 -0.00001 -0.00001 2.75672 R6 2.03832 0.00000 0.00000 -0.00001 -0.00001 2.03831 R7 2.04037 0.00000 0.00000 0.00003 0.00003 2.04040 R8 2.52901 -0.00479 0.00000 0.00002 0.00002 2.52903 R9 2.07909 0.00000 0.00000 -0.00001 -0.00001 2.07908 R10 2.76095 -0.00303 0.00000 0.00002 0.00002 2.76097 R11 2.07870 0.00000 0.00000 -0.00001 -0.00001 2.07869 R12 3.96615 -0.08095 0.00000 0.00000 0.00000 3.96615 R13 2.04351 0.00000 0.00000 -0.00001 -0.00001 2.04350 R14 2.04137 0.00000 0.00000 -0.00001 -0.00001 2.04136 R15 2.04082 0.00000 0.00000 0.00001 0.00001 2.04083 R16 2.04381 0.00000 0.00000 0.00000 0.00000 2.04382 A1 1.80748 0.00447 0.00000 -0.00021 -0.00021 1.80727 A2 1.68008 -0.00543 0.00000 0.00005 0.00005 1.68013 A3 1.74606 0.00198 0.00000 0.00009 0.00009 1.74615 A4 2.06395 0.00135 0.00000 0.00005 0.00005 2.06400 A5 2.06452 -0.00257 0.00000 0.00000 0.00000 2.06453 A6 1.99966 0.00055 0.00000 -0.00001 -0.00001 1.99966 A7 1.91481 0.00170 0.00000 -0.00001 -0.00001 1.91480 A8 1.70012 -0.00207 0.00000 0.00024 0.00024 1.70036 A9 1.70160 0.00091 0.00000 -0.00018 -0.00018 1.70142 A10 2.03954 0.00152 0.00000 0.00017 0.00017 2.03971 A11 2.03327 -0.00205 0.00000 -0.00015 -0.00015 2.03313 A12 2.00260 0.00015 0.00000 -0.00006 -0.00006 2.00254 A13 2.25786 -0.00670 0.00000 -0.00006 -0.00006 2.25780 A14 1.95964 0.00337 0.00000 0.00003 0.00003 1.95968 A15 2.06562 0.00333 0.00000 0.00002 0.00002 2.06564 A16 2.25988 -0.00658 0.00000 -0.00005 -0.00005 2.25983 A17 2.06513 0.00326 0.00000 0.00001 0.00001 2.06515 A18 1.95807 0.00332 0.00000 0.00003 0.00003 1.95810 A19 1.93009 0.00202 0.00000 -0.00012 -0.00012 1.92998 A20 2.02321 -0.00209 0.00000 0.00006 0.00006 2.02327 A21 2.03069 0.00141 0.00000 -0.00006 -0.00006 2.03063 A22 1.71635 0.00078 0.00000 0.00006 0.00006 1.71641 A23 1.71044 -0.00214 0.00000 0.00004 0.00004 1.71048 A24 1.99393 0.00019 0.00000 0.00002 0.00002 1.99395 A25 1.82299 0.00438 0.00000 -0.00023 -0.00023 1.82276 A26 2.05707 -0.00258 0.00000 0.00000 0.00000 2.05707 A27 2.05598 0.00129 0.00000 0.00009 0.00009 2.05607 A28 1.75701 0.00200 0.00000 0.00004 0.00004 1.75705 A29 1.69357 -0.00535 0.00000 0.00015 0.00015 1.69372 A30 1.99109 0.00056 0.00000 -0.00006 -0.00006 1.99103 D1 0.88152 -0.00255 0.00000 0.00028 0.00028 0.88181 D2 3.01153 -0.00124 0.00000 0.00059 0.00059 3.01212 D3 -1.24216 -0.00133 0.00000 0.00054 0.00054 -1.24162 D4 2.99493 -0.00177 0.00000 0.00030 0.00030 2.99523 D5 -1.15825 -0.00047 0.00000 0.00061 0.00061 -1.15764 D6 0.87124 -0.00056 0.00000 0.00056 0.00056 0.87180 D7 -1.25710 -0.00216 0.00000 0.00032 0.00032 -1.25677 D8 0.87291 -0.00086 0.00000 0.00063 0.00063 0.87354 D9 2.90240 -0.00095 0.00000 0.00058 0.00058 2.90298 D10 -1.01988 -0.00752 0.00000 -0.00048 -0.00048 -1.02036 D11 0.91112 -0.00339 0.00000 -0.00058 -0.00058 0.91054 D12 -2.87324 -0.00435 0.00000 -0.00056 -0.00056 -2.87379 D13 -2.85060 -0.00430 0.00000 -0.00043 -0.00043 -2.85103 D14 -0.91959 -0.00017 0.00000 -0.00054 -0.00054 -0.92013 D15 1.57923 -0.00113 0.00000 -0.00051 -0.00051 1.57872 D16 0.89094 -0.00332 0.00000 -0.00051 -0.00051 0.89043 D17 2.82194 0.00081 0.00000 -0.00061 -0.00061 2.82133 D18 -0.96242 -0.00014 0.00000 -0.00058 -0.00058 -0.96300 D19 -0.24487 -0.00214 0.00000 -0.00005 -0.00005 -0.24491 D20 2.90933 -0.00189 0.00000 0.00006 0.00006 2.90939 D21 -2.15724 -0.00151 0.00000 -0.00044 -0.00044 -2.15767 D22 0.99696 -0.00127 0.00000 -0.00032 -0.00032 0.99663 D23 1.66586 -0.00102 0.00000 -0.00036 -0.00036 1.66549 D24 -1.46313 -0.00078 0.00000 -0.00025 -0.00025 -1.46338 D25 0.02306 -0.00150 0.00000 0.00030 0.00030 0.02336 D26 -3.13535 -0.00175 0.00000 0.00022 0.00022 -3.13513 D27 -3.13179 -0.00176 0.00000 0.00019 0.00019 -3.13160 D28 -0.00701 -0.00202 0.00000 0.00010 0.00010 -0.00691 D29 -0.24807 -0.00209 0.00000 -0.00058 -0.00058 -0.24865 D30 1.68545 -0.00099 0.00000 -0.00055 -0.00055 1.68490 D31 -2.17854 -0.00156 0.00000 -0.00051 -0.00051 -2.17905 D32 2.90951 -0.00185 0.00000 -0.00049 -0.00049 2.90902 D33 -1.44016 -0.00075 0.00000 -0.00046 -0.00046 -1.44062 D34 0.97904 -0.00132 0.00000 -0.00043 -0.00043 0.97861 D35 0.89595 -0.00245 0.00000 0.00074 0.00074 0.89670 D36 -1.24485 -0.00216 0.00000 0.00081 0.00081 -1.24404 D37 3.01015 -0.00176 0.00000 0.00083 0.00083 3.01098 D38 -1.22991 -0.00130 0.00000 0.00069 0.00069 -1.22922 D39 2.91247 -0.00101 0.00000 0.00076 0.00076 2.91323 D40 0.88429 -0.00061 0.00000 0.00077 0.00077 0.88506 D41 3.02722 -0.00118 0.00000 0.00065 0.00065 3.02787 D42 0.88642 -0.00089 0.00000 0.00072 0.00072 0.88714 D43 -1.14177 -0.00048 0.00000 0.00073 0.00073 -1.14103 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001556 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-1.374143D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1479 -DE/DX = -0.0796 ! ! R2 R(1,6) 1.4516 -DE/DX = 0.0011 ! ! R3 R(1,7) 1.0798 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0784 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4588 -DE/DX = -0.0031 ! ! R6 R(2,8) 1.0786 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0797 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3383 -DE/DX = -0.0048 ! ! R9 R(3,9) 1.1002 -DE/DX = 0.0 ! ! R10 R(4,5) 1.461 -DE/DX = -0.003 ! ! R11 R(4,13) 1.1 -DE/DX = 0.0 ! ! R12 R(5,6) 2.0988 -DE/DX = -0.081 ! ! R13 R(5,10) 1.0814 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0802 -DE/DX = 0.0 ! ! R15 R(6,11) 1.08 -DE/DX = 0.0 ! ! R16 R(6,14) 1.0815 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5609 -DE/DX = 0.0045 ! ! A2 A(2,1,7) 96.2614 -DE/DX = -0.0054 ! ! A3 A(2,1,15) 100.0419 -DE/DX = 0.002 ! ! A4 A(6,1,7) 118.2558 -DE/DX = 0.0014 ! ! A5 A(6,1,15) 118.2885 -DE/DX = -0.0026 ! ! A6 A(7,1,15) 114.5723 -DE/DX = 0.0005 ! ! A7 A(1,2,3) 109.7105 -DE/DX = 0.0017 ! ! A8 A(1,2,8) 97.4099 -DE/DX = -0.0021 ! ! A9 A(1,2,16) 97.4945 -DE/DX = 0.0009 ! ! A10 A(3,2,8) 116.8569 -DE/DX = 0.0015 ! ! A11 A(3,2,16) 116.498 -DE/DX = -0.002 ! ! A12 A(8,2,16) 114.7406 -DE/DX = 0.0001 ! ! A13 A(2,3,4) 129.3658 -DE/DX = -0.0067 ! ! A14 A(2,3,9) 112.2794 -DE/DX = 0.0034 ! ! A15 A(4,3,9) 118.3511 -DE/DX = 0.0033 ! ! A16 A(3,4,5) 129.4816 -DE/DX = -0.0066 ! ! A17 A(3,4,13) 118.3234 -DE/DX = 0.0033 ! ! A18 A(5,4,13) 112.189 -DE/DX = 0.0033 ! ! A19 A(4,5,6) 110.5863 -DE/DX = 0.002 ! ! A20 A(4,5,10) 115.9212 -DE/DX = -0.0021 ! ! A21 A(4,5,12) 116.35 -DE/DX = 0.0014 ! ! A22 A(6,5,10) 98.3396 -DE/DX = 0.0008 ! ! A23 A(6,5,12) 98.001 -DE/DX = -0.0021 ! ! A24 A(10,5,12) 114.2439 -DE/DX = 0.0002 ! ! A25 A(1,6,5) 104.4496 -DE/DX = 0.0044 ! ! A26 A(1,6,11) 117.8614 -DE/DX = -0.0026 ! ! A27 A(1,6,14) 117.7989 -DE/DX = 0.0013 ! ! A28 A(5,6,11) 100.6694 -DE/DX = 0.002 ! ! A29 A(5,6,14) 97.0344 -DE/DX = -0.0053 ! ! A30 A(11,6,14) 114.0812 -DE/DX = 0.0006 ! ! D1 D(6,1,2,3) 50.5076 -DE/DX = -0.0025 ! ! D2 D(6,1,2,8) 172.5479 -DE/DX = -0.0012 ! ! D3 D(6,1,2,16) -71.1706 -DE/DX = -0.0013 ! ! D4 D(7,1,2,3) 171.5968 -DE/DX = -0.0018 ! ! D5 D(7,1,2,8) -66.3629 -DE/DX = -0.0005 ! ! D6 D(7,1,2,16) 49.9185 -DE/DX = -0.0006 ! ! D7 D(15,1,2,3) -72.0263 -DE/DX = -0.0022 ! ! D8 D(15,1,2,8) 50.014 -DE/DX = -0.0009 ! ! D9 D(15,1,2,16) 166.2955 -DE/DX = -0.0009 ! ! D10 D(2,1,6,5) -58.4348 -DE/DX = -0.0075 ! ! D11 D(2,1,6,11) 52.2036 -DE/DX = -0.0034 ! ! D12 D(2,1,6,14) -164.6244 -DE/DX = -0.0043 ! ! D13 D(7,1,6,5) -163.3271 -DE/DX = -0.0043 ! ! D14 D(7,1,6,11) -52.6887 -DE/DX = -0.0002 ! ! D15 D(7,1,6,14) 90.4833 -DE/DX = -0.0011 ! ! D16 D(15,1,6,5) 51.047 -DE/DX = -0.0033 ! ! D17 D(15,1,6,11) 161.6854 -DE/DX = 0.0008 ! ! D18 D(15,1,6,14) -55.1426 -DE/DX = -0.0001 ! ! D19 D(1,2,3,4) -14.0297 -DE/DX = -0.0021 ! ! D20 D(1,2,3,9) 166.6924 -DE/DX = -0.0019 ! ! D21 D(8,2,3,4) -123.6007 -DE/DX = -0.0015 ! ! D22 D(8,2,3,9) 57.1215 -DE/DX = -0.0013 ! ! D23 D(16,2,3,4) 95.4466 -DE/DX = -0.001 ! ! D24 D(16,2,3,9) -83.8313 -DE/DX = -0.0008 ! ! D25 D(2,3,4,5) 1.3211 -DE/DX = -0.0015 ! ! D26 D(2,3,4,13) -179.6423 -DE/DX = -0.0018 ! ! D27 D(9,3,4,5) -179.4382 -DE/DX = -0.0018 ! ! D28 D(9,3,4,13) -0.4016 -DE/DX = -0.002 ! ! D29 D(3,4,5,6) -14.2133 -DE/DX = -0.0021 ! ! D30 D(3,4,5,10) 96.5689 -DE/DX = -0.001 ! ! D31 D(3,4,5,12) -124.8209 -DE/DX = -0.0016 ! ! D32 D(13,4,5,6) 166.7026 -DE/DX = -0.0018 ! ! D33 D(13,4,5,10) -82.5152 -DE/DX = -0.0008 ! ! D34 D(13,4,5,12) 56.0949 -DE/DX = -0.0013 ! ! D35 D(4,5,6,1) 51.3343 -DE/DX = -0.0025 ! ! D36 D(4,5,6,11) -71.3246 -DE/DX = -0.0022 ! ! D37 D(4,5,6,14) 172.4691 -DE/DX = -0.0018 ! ! D38 D(10,5,6,1) -70.4687 -DE/DX = -0.0013 ! ! D39 D(10,5,6,11) 166.8723 -DE/DX = -0.001 ! ! D40 D(10,5,6,14) 50.666 -DE/DX = -0.0006 ! ! D41 D(12,5,6,1) 173.4469 -DE/DX = -0.0012 ! ! D42 D(12,5,6,11) 50.788 -DE/DX = -0.0009 ! ! D43 D(12,5,6,14) -65.4183 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598344 -1.779028 -0.455720 2 6 0 -1.588725 0.022962 0.165294 3 6 0 -0.665961 1.148922 0.071446 4 6 0 0.663919 1.146310 -0.078363 5 6 0 1.580827 0.017409 -0.217910 6 6 0 0.630420 -1.775751 0.317116 7 1 0 -1.386721 -2.454779 -0.159511 8 1 0 -2.394789 -0.007456 -0.550794 9 1 0 -1.180856 2.117942 0.151032 10 1 0 1.855171 -0.246428 -1.230090 11 1 0 0.553447 -1.649775 1.386934 12 1 0 2.396477 -0.028018 0.488906 13 1 0 1.186050 2.113490 -0.122425 14 1 0 1.422956 -2.443287 0.007261 15 1 0 -0.534675 -1.602211 -1.517656 16 1 0 -1.856080 -0.299112 1.160573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.147948 0.000000 3 C 2.975798 1.458797 0.000000 4 C 3.208319 2.528969 1.338294 0.000000 5 C 2.834171 3.192638 2.532214 1.461032 0.000000 6 C 1.451602 2.860598 3.208531 2.948892 2.098796 7 H 1.079777 2.507091 3.682323 4.144823 3.862831 8 H 2.524821 1.078632 2.171000 3.303038 3.989606 9 H 3.986709 2.134362 1.100205 2.097590 3.489306 10 H 2.994703 3.725599 3.161820 2.164550 1.081379 11 H 2.176856 2.979824 3.324179 3.158700 2.531903 12 H 3.595457 3.998644 3.307263 2.168548 1.080249 13 H 4.294979 3.486038 2.097122 1.099999 2.135070 14 H 2.177440 3.895841 4.155919 3.669969 2.476014 15 H 1.078437 2.566033 3.179814 3.326043 2.964432 16 H 2.526748 1.079718 2.167806 3.158259 3.716548 6 7 8 9 10 6 C 0.000000 7 H 2.181081 0.000000 8 H 3.609990 2.675574 0.000000 9 H 4.297575 4.587875 2.546274 0.000000 10 H 2.496535 4.066057 4.310535 4.088423 0.000000 11 H 1.079955 2.608405 3.891542 4.327927 3.242326 12 H 2.490590 4.541168 4.902819 4.185286 1.815396 13 H 3.953240 5.243053 4.183816 2.382654 2.691441 14 H 1.081539 2.814646 4.562880 5.254076 2.558131 15 H 2.180356 1.815878 2.634025 4.128148 2.762645 16 H 3.012402 2.570958 1.817704 2.705041 4.414909 11 12 13 14 15 11 H 0.000000 12 H 2.614060 0.000000 13 H 4.103719 2.534742 0.000000 14 H 1.813616 2.648254 4.564773 0.000000 15 H 3.102082 3.885361 4.325968 2.620134 0.000000 16 H 2.771525 4.313799 4.089166 4.084078 3.258388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505529 0.652887 -0.406085 2 6 0 0.350822 1.585184 0.140238 3 6 0 1.434667 0.612855 0.051105 4 6 0 1.372902 -0.719832 -0.054533 5 6 0 0.203651 -1.591927 -0.137685 6 6 0 -1.534711 -0.549480 0.406694 7 1 0 -2.140369 1.478374 -0.120658 8 1 0 0.336636 2.368425 -0.601232 9 1 0 2.425983 1.088381 0.091317 10 1 0 -0.095988 -1.887137 -1.133902 11 1 0 -1.379605 -0.443652 1.470201 12 1 0 0.141455 -2.381814 0.596582 13 1 0 2.316086 -1.283749 -0.103523 14 1 0 -2.242094 -1.322455 0.138653 15 1 0 -1.357447 0.547726 -1.469118 16 1 0 0.064531 1.897779 1.133271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2773676 3.5622826 2.1451323 ********************************************************************** 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 -- -1.01913 -0.94518 -0.91298 -0.80312 -0.75369 Alpha occ. eigenvalues -- -0.64790 -0.58635 -0.55923 -0.52075 -0.51850 Alpha occ. eigenvalues -- -0.51158 -0.49338 -0.46991 -0.44940 -0.35452 Alpha occ. eigenvalues -- -0.35249 -0.31023 Alpha virt. eigenvalues -- 0.02183 0.05315 0.05554 0.17548 0.18896 Alpha virt. eigenvalues -- 0.19310 0.21933 0.22284 0.22496 0.22990 Alpha virt. eigenvalues -- 0.23291 0.23394 0.23474 0.23524 0.24054 Alpha virt. eigenvalues -- 0.24790 0.24862 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.01913 -0.94518 -0.91298 -0.80312 -0.75369 1 1 C 1S 0.23050 0.51158 0.11217 -0.15675 -0.43558 2 1PX 0.02805 -0.04684 0.02586 0.08501 0.03831 3 1PY -0.04361 -0.11181 0.06349 0.06795 -0.20674 4 1PZ 0.03199 0.06662 0.00017 -0.01477 0.18015 5 2 C 1S 0.30863 -0.01777 0.47658 0.42335 0.00766 6 1PX 0.06555 -0.11348 0.07347 -0.01239 0.13660 7 1PY -0.08987 0.02933 0.00364 0.11894 -0.03257 8 1PZ -0.00577 -0.00259 0.00281 0.02230 0.04274 9 3 C 1S 0.48516 -0.28771 0.26656 -0.19572 0.13934 10 1PX -0.05855 -0.03916 -0.06917 -0.18634 0.02162 11 1PY -0.09625 0.08241 0.22367 0.26051 0.09174 12 1PZ -0.00668 0.00547 0.02039 0.02368 0.02541 13 4 C 1S 0.48771 -0.26983 -0.27783 -0.20188 -0.13327 14 1PX -0.05053 -0.05376 0.08494 -0.20811 -0.00369 15 1PY 0.09901 -0.09265 0.21374 -0.23778 0.10479 16 1PZ 0.00663 -0.00626 0.01994 -0.02164 0.02719 17 5 C 1S 0.31614 0.01962 -0.47466 0.41684 -0.02406 18 1PX 0.07221 -0.11534 -0.08057 -0.02462 -0.14329 19 1PY 0.08328 -0.01819 0.01215 -0.11840 -0.01533 20 1PZ 0.00552 0.00381 0.00381 -0.02127 0.04817 21 6 C 1S 0.23508 0.51965 -0.07089 -0.13792 0.43634 22 1PX 0.03171 -0.04051 -0.02869 0.08161 -0.05437 23 1PY 0.03882 0.10924 0.07676 -0.08459 -0.20057 24 1PZ -0.03182 -0.06512 -0.00474 0.01813 0.18055 25 7 H 1S 0.09242 0.22393 0.07364 -0.07048 -0.28927 26 8 H 1S 0.12005 0.00629 0.22726 0.24174 -0.03480 27 9 H 1S 0.17829 -0.12992 0.13894 -0.11573 0.09817 28 10 H 1S 0.13055 0.03137 -0.21594 0.22956 -0.01130 29 11 H 1S 0.10535 0.21587 -0.03383 -0.04942 0.29562 30 12 H 1S 0.12375 0.02313 -0.22662 0.23968 0.02544 31 13 H 1S 0.17966 -0.12127 -0.14541 -0.11919 -0.09448 32 14 H 1S 0.09473 0.22982 -0.05465 -0.05881 0.28949 33 15 H 1S 0.10318 0.21169 0.05144 -0.05947 -0.29714 34 16 H 1S 0.12693 0.01508 0.21773 0.23286 -0.00065 6 7 8 9 10 O O O O O Eigenvalues -- -0.64790 -0.58635 -0.55923 -0.52075 -0.51850 1 1 C 1S -0.10279 0.00957 0.06253 0.01137 -0.00477 2 1PX 0.03010 -0.13609 -0.12832 0.06196 0.00822 3 1PY 0.03686 0.09215 0.25902 -0.17961 0.17670 4 1PZ 0.17037 -0.01816 0.30545 -0.24275 -0.25747 5 2 C 1S 0.20437 -0.00126 -0.07373 0.02924 -0.00371 6 1PX -0.21501 0.00124 -0.02129 -0.04147 0.08611 7 1PY 0.20278 0.28758 -0.14959 -0.07781 0.00242 8 1PZ 0.09355 -0.03661 0.25247 0.45062 -0.39778 9 3 C 1S -0.30293 -0.02531 0.08134 -0.01355 0.01598 10 1PX -0.12178 0.45247 0.04247 -0.03101 -0.12207 11 1PY -0.19454 0.19947 0.03238 -0.05120 -0.00402 12 1PZ 0.01681 0.00480 0.15497 0.25544 -0.05868 13 4 C 1S 0.30372 -0.02509 -0.08088 0.00729 0.02224 14 1PX 0.10255 0.43486 -0.04632 0.06971 -0.10504 15 1PY -0.20085 -0.24034 0.02752 -0.00607 0.00569 16 1PZ 0.01656 -0.00915 0.15661 0.23230 0.11901 17 5 C 1S -0.20529 -0.00483 0.07446 -0.02617 -0.01344 18 1PX 0.22834 -0.02113 0.02177 -0.02392 0.08654 19 1PY 0.18484 -0.28973 -0.14934 -0.09205 -0.02807 20 1PZ 0.09477 0.03471 0.26284 0.31338 0.49124 21 6 C 1S 0.10444 0.00874 -0.06417 -0.01389 -0.00757 22 1PX -0.03039 -0.14546 0.14421 -0.07626 -0.02513 23 1PY 0.04505 -0.08296 0.23405 -0.16273 -0.22982 24 1PZ 0.17064 0.02157 0.31342 -0.27175 0.17823 25 7 H 1S -0.01153 0.10492 0.27778 -0.16493 0.04092 26 8 H 1S 0.15757 0.15754 -0.23316 -0.24553 0.20064 27 9 H 1S -0.26790 0.32085 0.08192 -0.03829 -0.07441 28 10 H 1S -0.23389 0.03434 -0.11177 -0.18929 -0.34204 29 11 H 1S 0.15856 -0.00219 0.21209 -0.20547 0.10598 30 12 H 1S -0.15655 0.15779 0.23717 0.18702 0.24980 31 13 H 1S 0.26646 0.32267 -0.08359 0.04302 -0.05933 32 14 H 1S 0.01269 0.10694 -0.26846 0.16225 0.09354 33 15 H 1S -0.15730 -0.00299 -0.20689 0.18326 0.16746 34 16 H 1S 0.23403 0.03379 0.10304 0.29531 -0.28096 11 12 13 14 15 O O O O O Eigenvalues -- -0.51158 -0.49338 -0.46991 -0.44940 -0.35452 1 1 C 1S -0.04739 0.03433 -0.00037 0.01176 0.00869 2 1PX -0.08178 0.32655 0.19484 0.05664 0.07385 3 1PY 0.34932 -0.29032 0.11181 0.01723 0.13920 4 1PZ -0.09924 -0.00383 -0.44210 0.03131 0.09375 5 2 C 1S 0.01237 0.00762 -0.02384 0.09715 0.00417 6 1PX -0.25022 -0.22148 -0.00530 0.12713 0.01468 7 1PY 0.16563 0.18058 -0.10858 -0.37422 -0.03504 8 1PZ 0.09186 -0.13118 0.16822 -0.08697 -0.17491 9 3 C 1S -0.00837 -0.03808 -0.01108 0.00528 -0.02792 10 1PX 0.02034 0.15943 0.06580 -0.43519 -0.01255 11 1PY -0.41855 -0.23416 0.14538 0.03215 0.02595 12 1PZ -0.03050 -0.04964 0.04658 -0.05676 0.51861 13 4 C 1S -0.01029 -0.04128 -0.01000 -0.00747 0.00538 14 1PX 0.05436 0.16337 0.03797 0.43950 0.09654 15 1PY 0.41894 0.22108 -0.14965 -0.00232 -0.09878 16 1PZ -0.00165 0.05201 -0.05543 -0.06014 0.53110 17 5 C 1S 0.01607 0.01477 -0.02124 -0.09905 0.03300 18 1PX -0.26406 -0.23280 0.00414 -0.16190 -0.27764 19 1PY -0.13695 -0.14717 0.12878 -0.36676 0.24185 20 1PZ -0.13918 0.13745 -0.17549 -0.08970 -0.07392 21 6 C 1S -0.04649 0.03337 0.00436 -0.01032 0.03164 22 1PX -0.09185 0.35783 0.19495 -0.03879 0.26020 23 1PY -0.32192 0.27454 -0.12060 0.03595 -0.16084 24 1PZ 0.13281 0.00561 0.44522 0.04876 -0.11114 25 7 H 1S 0.19361 -0.28788 -0.11048 -0.00996 0.09551 26 8 H 1S 0.05767 0.17176 -0.15740 -0.11244 0.09803 27 9 H 1S -0.12914 0.00928 0.09243 -0.31116 -0.00060 28 10 H 1S 0.18466 -0.00679 0.08614 0.11997 0.10565 29 11 H 1S 0.03940 0.08418 0.35675 0.02886 -0.06212 30 12 H 1S 0.03107 0.16859 -0.17082 0.11418 -0.17937 31 13 H 1S -0.13356 -0.00495 0.08334 0.31026 0.11480 32 14 H 1S 0.17115 -0.30154 -0.11249 -0.00841 0.00203 33 15 H 1S 0.01619 0.07959 0.35207 -0.01084 -0.08257 34 16 H 1S 0.15465 -0.00142 0.08398 -0.11628 -0.16591 16 17 18 19 20 O O V V V Eigenvalues -- -0.35249 -0.31023 0.02183 0.05315 0.05554 1 1 C 1S 0.03613 0.04993 0.10835 0.08948 -0.02547 2 1PX 0.32584 0.43324 0.43125 0.41113 -0.12570 3 1PY 0.24410 0.09603 0.18282 0.18374 -0.06270 4 1PZ 0.17706 0.10248 0.13292 0.11298 -0.03146 5 2 C 1S 0.03574 0.05636 -0.12190 -0.08893 0.00837 6 1PX -0.29967 -0.42625 0.43204 0.32854 -0.03477 7 1PY -0.25898 -0.25704 0.27970 0.20956 -0.02165 8 1PZ -0.00632 -0.16691 0.13530 0.11416 -0.00626 9 3 C 1S -0.01528 0.03298 0.01682 -0.02768 0.02704 10 1PX 0.09472 0.10582 -0.01115 0.00464 -0.00299 11 1PY 0.12458 -0.03420 -0.04741 0.06887 0.00953 12 1PZ -0.32461 0.17577 0.20254 -0.37620 -0.54079 13 4 C 1S -0.02595 -0.03766 0.02608 0.03281 -0.00819 14 1PX 0.05251 -0.09508 -0.00758 -0.00029 0.00169 15 1PY -0.08629 -0.04472 0.05949 0.01492 -0.06065 16 1PZ -0.30057 0.18164 -0.20870 0.34458 0.55853 17 5 C 1S 0.02935 -0.05239 -0.10563 0.07685 -0.09429 18 1PX -0.19127 0.35091 0.32867 -0.25233 0.30411 19 1PY 0.21345 -0.23748 -0.25174 0.18916 -0.22961 20 1PZ 0.17705 -0.14814 -0.10798 0.08526 -0.11399 21 6 C 1S 0.03634 -0.04378 0.08895 -0.09044 0.08517 22 1PX 0.27381 -0.35774 0.30297 -0.36686 0.33863 23 1PY -0.27335 0.07384 -0.15600 0.19952 -0.17768 24 1PZ -0.18798 0.07260 -0.10524 0.10679 -0.10269 25 7 H 1S 0.07724 -0.12970 0.06517 -0.05792 0.06389 26 8 H 1S -0.14577 -0.02010 0.02698 -0.06941 -0.06299 27 9 H 1S 0.11871 0.12610 -0.09386 -0.06279 0.00004 28 10 H 1S -0.13856 0.06807 -0.03880 0.06924 0.08061 29 11 H 1S -0.13637 -0.00904 -0.02706 -0.03820 0.02089 30 12 H 1S 0.00244 0.00999 0.03261 -0.02754 -0.08762 31 13 H 1S 0.08594 -0.10629 -0.07849 0.04754 -0.06670 32 14 H 1S 0.09592 0.14716 0.08434 0.06852 -0.01213 33 15 H 1S -0.12126 -0.01021 -0.01649 0.03959 -0.02652 34 16 H 1S 0.03123 -0.07524 -0.04087 0.04793 0.09361 21 22 23 24 25 V V V V V Eigenvalues -- 0.17548 0.18896 0.19310 0.21933 0.22284 1 1 C 1S -0.00639 -0.09175 -0.29072 -0.03292 -0.03664 2 1PX -0.02105 -0.01191 -0.01304 -0.04575 -0.24054 3 1PY -0.00249 0.14468 0.46817 0.07785 0.21681 4 1PZ -0.00969 -0.11398 -0.37232 0.11969 0.23983 5 2 C 1S 0.21933 -0.16690 0.04597 -0.21542 0.10931 6 1PX 0.24865 -0.30699 0.07404 -0.05508 -0.00100 7 1PY -0.30296 0.29284 -0.10227 -0.00791 -0.02849 8 1PZ -0.05429 0.02090 -0.02147 0.13100 0.04354 9 3 C 1S -0.13295 0.19557 -0.04339 0.38276 -0.20227 10 1PX 0.40876 -0.21527 0.05057 -0.17004 0.01933 11 1PY -0.15284 0.38422 -0.13710 -0.33935 0.11759 12 1PZ -0.00525 0.03239 -0.01069 -0.03860 0.00473 13 4 C 1S -0.14804 -0.19145 0.04259 -0.37305 0.16914 14 1PX 0.43825 0.22055 -0.05900 0.13807 -0.02460 15 1PY 0.13467 0.35861 -0.13140 -0.36003 0.14494 16 1PZ 0.00384 0.03174 -0.00973 -0.04402 0.00651 17 5 C 1S 0.22977 0.14883 -0.04489 0.21838 -0.11468 18 1PX 0.29521 0.31596 -0.08013 0.05225 0.01509 19 1PY 0.29881 0.25233 -0.09301 -0.02948 -0.01302 20 1PZ 0.05620 0.01614 -0.02394 0.14635 0.04740 21 6 C 1S -0.00407 0.08874 0.28599 0.03512 0.02640 22 1PX -0.01973 0.02357 0.03857 0.05231 0.27776 23 1PY 0.01047 0.14536 0.46832 0.07839 0.22481 24 1PZ 0.00705 -0.11478 -0.37604 0.12494 0.25812 25 7 H 1S 0.00437 -0.02345 -0.03030 -0.10027 -0.32511 26 8 H 1S 0.01224 -0.07928 0.01340 0.26414 -0.03578 27 9 H 1S -0.24748 -0.14620 0.05561 -0.00742 0.08598 28 10 H 1S 0.04198 0.05707 -0.03778 -0.02455 0.12578 29 11 H 1S -0.00240 0.02694 0.10156 -0.16971 -0.34503 30 12 H 1S 0.01674 0.08410 -0.00884 -0.28686 0.04752 31 13 H 1S -0.23788 0.16829 -0.05845 -0.00230 -0.03956 32 14 H 1S 0.00872 0.03037 0.03493 0.10214 0.36560 33 15 H 1S -0.00194 -0.02620 -0.09708 0.16254 0.32596 34 16 H 1S 0.03718 -0.05675 0.03530 0.03259 -0.11150 26 27 28 29 30 V V V V V Eigenvalues -- 0.22496 0.22990 0.23291 0.23394 0.23474 1 1 C 1S -0.05812 -0.01738 -0.01911 0.07187 0.34406 2 1PX 0.06128 0.07085 0.04952 -0.04484 -0.07512 3 1PY -0.07841 -0.05075 -0.08889 0.06905 -0.02596 4 1PZ -0.03273 -0.06724 -0.09296 -0.00231 -0.14786 5 2 C 1S -0.01385 0.07930 -0.00425 0.03033 -0.05666 6 1PX 0.14554 -0.05408 0.07401 -0.05363 -0.01698 7 1PY -0.17571 0.05602 -0.01480 -0.19987 0.01020 8 1PZ 0.10018 0.25496 -0.26122 0.46731 0.04181 9 3 C 1S -0.29750 -0.18524 -0.03390 0.02680 0.06845 10 1PX -0.16789 -0.29009 0.12762 0.28101 -0.03778 11 1PY -0.25877 -0.02603 0.01913 0.15252 -0.01346 12 1PZ -0.05118 -0.02204 0.07425 -0.06071 -0.01189 13 4 C 1S -0.33474 0.15974 -0.08506 0.00129 0.02176 14 1PX -0.13443 0.27054 -0.20875 -0.23506 0.07116 15 1PY 0.22693 -0.02836 0.14924 0.14564 -0.10262 16 1PZ 0.05053 -0.04349 -0.08332 0.02599 -0.00284 17 5 C 1S -0.00023 -0.07644 -0.00715 -0.00338 -0.03443 18 1PX 0.15262 0.08139 0.06584 -0.01490 -0.04080 19 1PY 0.17157 0.03226 -0.17132 -0.12352 0.06337 20 1PZ -0.11566 0.34812 0.47519 0.08917 -0.03304 21 6 C 1S -0.07001 0.01617 -0.08107 0.01015 -0.45701 22 1PX 0.04559 -0.07280 0.06839 -0.04367 0.18704 23 1PY 0.04936 -0.04324 0.08451 -0.06714 0.12532 24 1PZ 0.01207 -0.06451 0.02735 -0.09478 -0.05281 25 7 H 1S 0.14071 0.10684 0.12302 -0.11511 -0.22162 26 8 H 1S 0.19206 0.07159 -0.15459 0.40931 0.07002 27 9 H 1S 0.42945 0.36414 -0.08643 -0.28416 -0.01169 28 10 H 1S -0.02889 0.38829 0.38438 0.04917 -0.00275 29 11 H 1S 0.01897 0.06628 0.01024 0.09830 0.33244 30 12 H 1S 0.19420 -0.14395 -0.40747 -0.13576 0.07055 31 13 H 1S 0.42870 -0.32622 0.26856 0.23308 -0.10650 32 14 H 1S 0.11486 -0.10197 0.15330 -0.09834 0.48101 33 15 H 1S -0.01521 -0.06941 -0.09414 -0.03996 -0.37803 34 16 H 1S -0.00465 -0.31025 0.24451 -0.38155 -0.00346 31 32 33 34 V V V V Eigenvalues -- 0.23524 0.24054 0.24790 0.24862 1 1 C 1S -0.30493 -0.00766 -0.30798 -0.06951 2 1PX 0.19549 -0.07150 0.00848 -0.01541 3 1PY -0.28075 0.13656 -0.04863 -0.01688 4 1PZ -0.12238 0.20821 0.32259 0.05987 5 2 C 1S -0.15668 -0.33204 0.04997 0.35787 6 1PX -0.08268 0.04348 -0.02005 -0.03122 7 1PY -0.11085 -0.16989 0.02389 0.22327 8 1PZ 0.10941 -0.10493 -0.00216 0.04282 9 3 C 1S 0.11571 0.04656 -0.05214 0.23490 10 1PX 0.08872 -0.01274 -0.01041 0.12397 11 1PY 0.13757 0.04368 0.04268 -0.25849 12 1PZ -0.00866 0.02296 0.00455 -0.02241 13 4 C 1S 0.12831 0.02821 0.04423 -0.23473 14 1PX 0.01174 -0.02060 0.04337 -0.13954 15 1PY -0.09265 -0.06545 0.05868 -0.24246 16 1PZ 0.00667 -0.02411 0.00392 -0.02108 17 5 C 1S -0.17164 -0.34542 0.17847 -0.29078 18 1PX -0.06539 0.05268 -0.03554 0.02810 19 1PY 0.07236 0.18246 -0.10431 0.18350 20 1PZ -0.04296 0.10017 -0.01109 0.03895 21 6 C 1S -0.04765 -0.02527 -0.31032 -0.04902 22 1PX 0.11674 -0.06749 0.00975 0.01906 23 1PY 0.21611 -0.12577 0.04768 0.00186 24 1PZ 0.16478 -0.20230 -0.31418 -0.06022 25 7 H 1S 0.52125 -0.18001 0.14845 0.04129 26 8 H 1S 0.24182 0.26267 -0.05545 -0.33484 27 9 H 1S -0.18811 -0.03821 0.02602 -0.14015 28 10 H 1S 0.07655 0.36229 -0.17149 0.25767 29 11 H 1S -0.16488 0.19762 0.45757 0.07941 30 12 H 1S 0.18852 0.28268 -0.17723 0.26754 31 13 H 1S -0.12933 -0.03367 -0.03034 0.13711 32 14 H 1S 0.26550 -0.15335 0.15691 0.01950 33 15 H 1S 0.04056 0.19287 0.46561 0.09599 34 16 H 1S 0.01680 0.35734 -0.05830 -0.32497 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12777 2 1PX -0.01329 1.01193 3 1PY 0.03628 -0.04004 1.02702 4 1PZ -0.03473 -0.02763 0.03682 1.08590 5 2 C 1S 0.05100 0.22874 0.08843 0.06978 1.12949 6 1PX -0.19718 -0.63891 -0.27760 -0.19856 -0.03564 7 1PY -0.13321 -0.41768 -0.16123 -0.12594 0.03835 8 1PZ -0.06328 -0.21233 -0.09359 -0.05313 0.00377 9 3 C 1S 0.00057 -0.00101 0.00238 0.00270 0.26668 10 1PX 0.01240 0.04824 0.01967 0.01241 -0.38237 11 1PY 0.00555 0.00026 0.01065 0.00375 0.27574 12 1PZ 0.00114 -0.00159 0.00021 -0.00481 0.02111 13 4 C 1S -0.01484 -0.03790 -0.01283 -0.01206 0.00133 14 1PX 0.00561 0.00603 0.00301 0.00468 0.00919 15 1PY -0.01490 -0.05379 -0.02452 -0.01496 -0.00915 16 1PZ 0.01239 0.04020 0.01864 0.01315 -0.00306 17 5 C 1S -0.00479 -0.00711 0.00951 0.01215 -0.02285 18 1PX 0.00538 0.02071 -0.02869 -0.01023 0.01880 19 1PY -0.00100 0.00611 0.02646 0.00604 -0.03626 20 1PZ 0.00586 -0.01398 0.00495 -0.00006 -0.01087 21 6 C 1S 0.26295 0.00970 -0.39959 0.26656 -0.00457 22 1PX 0.02932 0.23189 0.00812 0.02073 -0.00789 23 1PY 0.40017 -0.04144 -0.43420 0.36485 -0.00876 24 1PZ -0.26834 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0.01106 -0.06581 0.03830 -0.00654 17 5 C 1S 0.02379 0.03612 0.01150 0.00139 0.01000 18 1PX -0.09562 -0.05191 -0.02466 -0.00228 0.02366 19 1PY 0.06527 0.06667 0.02492 -0.00911 -0.00610 20 1PZ 0.02667 0.02284 0.01065 0.00148 -0.00300 21 6 C 1S 0.00507 0.00009 -0.00560 -0.01488 0.00670 22 1PX 0.02486 -0.00337 0.01425 -0.03476 0.00894 23 1PY 0.02932 0.02437 0.00443 0.01473 -0.00567 24 1PZ 0.01160 0.00609 0.00007 0.01160 -0.00566 25 7 H 1S 0.00529 0.00915 0.00410 0.00447 -0.00820 26 8 H 1S 0.00521 0.58211 -0.56663 -0.01270 0.01297 27 9 H 1S 0.00759 0.03152 0.01075 0.55339 0.73044 28 10 H 1S 0.00001 -0.00213 -0.00892 0.01609 -0.00234 29 11 H 1S 0.03407 0.01857 0.01460 0.00157 -0.00500 30 12 H 1S -0.01082 -0.00978 0.00230 0.02982 -0.00446 31 13 H 1S 0.07235 -0.04524 -0.00059 -0.01951 0.00555 32 14 H 1S -0.09424 -0.06157 -0.02655 0.00521 0.00348 33 15 H 1S 0.01253 0.00773 0.00445 0.00178 -0.00193 34 16 H 1S -0.20523 0.22492 0.75304 -0.00672 0.01189 11 12 13 14 15 11 1PY 0.98646 12 1PZ 0.00072 1.01743 13 4 C 1S -0.50568 -0.03729 1.10087 14 1PX -0.00406 0.00145 0.04539 1.03802 15 1PY -0.58020 -0.12720 -0.03542 -0.03560 0.99303 16 1PZ -0.12708 0.96118 -0.00050 -0.00331 0.00107 17 5 C 1S 0.00806 0.00306 0.26529 -0.40473 -0.23826 18 1PX 0.03261 -0.00457 0.37283 -0.37954 -0.36438 19 1PY 0.01378 0.01159 0.31186 -0.42348 -0.14430 20 1PZ 0.00273 -0.06603 0.03422 -0.05596 -0.02189 21 6 C 1S 0.01465 -0.01226 0.00051 0.01249 -0.00667 22 1PX 0.04776 -0.03566 -0.00189 0.04591 -0.00156 23 1PY -0.02632 0.02035 -0.00232 -0.02160 0.01241 24 1PZ -0.01404 0.01246 -0.00260 -0.01215 0.00481 25 7 H 1S 0.01621 -0.00524 0.00508 0.00318 0.00058 26 8 H 1S -0.00244 -0.03024 0.02956 -0.00097 0.03039 27 9 H 1S 0.33774 0.02754 -0.01955 0.00468 -0.01006 28 10 H 1S -0.03176 0.10864 -0.00652 0.01176 0.00822 29 11 H 1S -0.00340 0.00602 0.00182 -0.00151 0.00453 30 12 H 1S -0.03045 -0.09364 -0.01260 0.01289 0.00065 31 13 H 1S 0.00960 0.00209 0.55361 0.69629 -0.40365 32 14 H 1S -0.00071 0.00265 0.00533 -0.01113 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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 0.86333 32 14 H 1S 0.00000 0.86918 33 15 H 1S 0.00000 0.00000 0.86282 34 16 H 1S 0.00000 0.00000 0.00000 0.85859 Gross orbital populations: 1 1 1 C 1S 1.12777 2 1PX 1.01193 3 1PY 1.02702 4 1PZ 1.08590 5 2 C 1S 1.12949 6 1PX 0.99351 7 1PY 1.04532 8 1PZ 1.11499 9 3 C 1S 1.10034 10 1PX 1.04408 11 1PY 0.98646 12 1PZ 1.01743 13 4 C 1S 1.10087 14 1PX 1.03802 15 1PY 0.99303 16 1PZ 1.01900 17 5 C 1S 1.12795 18 1PX 0.98845 19 1PY 1.04659 20 1PZ 1.11497 21 6 C 1S 1.12547 22 1PX 1.01811 23 1PY 1.02116 24 1PZ 1.08573 25 7 H 1S 0.86903 26 8 H 1S 0.86361 27 9 H 1S 0.86310 28 10 H 1S 0.85927 29 11 H 1S 0.86306 30 12 H 1S 0.86443 31 13 H 1S 0.86333 32 14 H 1S 0.86918 33 15 H 1S 0.86282 34 16 H 1S 0.85859 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.252606 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.283308 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148314 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150911 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.277955 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250473 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 0.869025 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863608 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863101 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859274 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863063 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864435 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 0.863335 0.000000 0.000000 0.000000 14 H 0.000000 0.869182 0.000000 0.000000 15 H 0.000000 0.000000 0.862817 0.000000 16 H 0.000000 0.000000 0.000000 0.858594 Mulliken charges: 1 1 C -0.252606 2 C -0.283308 3 C -0.148314 4 C -0.150911 5 C -0.277955 6 C -0.250473 7 H 0.130975 8 H 0.136392 9 H 0.136899 10 H 0.140726 11 H 0.136937 12 H 0.135565 13 H 0.136665 14 H 0.130818 15 H 0.137183 16 H 0.141406 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015551 2 C -0.005510 3 C -0.011414 4 C -0.014245 5 C -0.001664 6 C 0.017282 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2154 Y= -0.0207 Z= -0.0003 Tot= 0.2164 N-N= 1.408960868410D+02 E-N=-2.402292859813D+02 KE=-2.085200718719D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.019129 -1.037949 2 O -0.945177 -0.968030 3 O -0.912984 -0.935659 4 O -0.803116 -0.813281 5 O -0.753694 -0.783564 6 O -0.647905 -0.670440 7 O -0.586353 -0.578255 8 O -0.559229 -0.574340 9 O -0.520752 -0.531898 10 O -0.518504 -0.528841 11 O -0.511576 -0.478380 12 O -0.493385 -0.485377 13 O -0.469912 -0.483068 14 O -0.449402 -0.450966 15 O -0.354521 -0.377423 16 O -0.352486 -0.379357 17 O -0.310229 -0.349175 18 V 0.021834 -0.270735 19 V 0.053153 -0.250188 20 V 0.055544 -0.248252 21 V 0.175476 -0.184617 22 V 0.188963 -0.163475 23 V 0.193097 -0.160648 24 V 0.219329 -0.202248 25 V 0.222837 -0.220713 26 V 0.224959 -0.217104 27 V 0.229902 -0.217715 28 V 0.232910 -0.208286 29 V 0.233935 -0.202726 30 V 0.234742 -0.244827 31 V 0.235242 -0.219843 32 V 0.240541 -0.228989 33 V 0.247902 -0.222518 34 V 0.248621 -0.203140 Total kinetic energy from orbitals=-2.085200718719D+01 1|1| IMPERIAL COLLEGE-CHWS-116|FTS|RPM6|ZDO|C6H10|CJC415|24-Jan-2018|0 ||# opt=(calcfc,ts,modredundant,noeigen) freq pm6 geom=connectivity gf print integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0. 5983440234,-1.7790284122,-0.4557203404|C,-1.5887249336,0.022961699,0.1 65293661|C,-0.6659611698,1.1489224612,0.0714463389|C,0.6639185919,1.14 63102293,-0.0783627459|C,1.5808271064,0.0174086311,-0.2179104612|C,0.6 304203827,-1.7757505836,0.3171163982|H,-1.3867210066,-2.4547794905,-0. 1595107913|H,-2.3947891541,-0.0074560633,-0.5507943388|H,-1.1808564336 ,2.117942115,0.1510319605|H,1.8551711177,-0.2464278434,-1.2300895516|H ,0.5534471416,-1.649774684,1.3869335683|H,2.3964768994,-0.02801789,0.4 889061061|H,1.1860495105,2.1134897401,-0.1224245277|H,1.4229561028,-2. 4432865626,0.0072614251|H,-0.5346748878,-1.6022109584,-1.5176561724|H, -1.856079644,-0.2991116378,1.1605730611||Version=EM64W-G09RevD.01|Stat e=1-A|HF=0.1470846|RMSD=3.473e-009|RMSF=2.412e-002|Dipole=0.0116546,-0 .0843117,-0.0024284|PG=C01 [X(C6H10)]||@ NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 15:50:52 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5983440234,-1.7790284122,-0.4557203404 C,0,-1.5887249336,0.022961699,0.165293661 C,0,-0.6659611698,1.1489224612,0.0714463389 C,0,0.6639185919,1.1463102293,-0.0783627459 C,0,1.5808271064,0.0174086311,-0.2179104612 C,0,0.6304203827,-1.7757505836,0.3171163982 H,0,-1.3867210066,-2.4547794905,-0.1595107913 H,0,-2.3947891541,-0.0074560633,-0.5507943388 H,0,-1.1808564336,2.117942115,0.1510319605 H,0,1.8551711177,-0.2464278434,-1.2300895516 H,0,0.5534471416,-1.649774684,1.3869335683 H,0,2.3964768994,-0.02801789,0.4889061061 H,0,1.1860495105,2.1134897401,-0.1224245277 H,0,1.4229561028,-2.4432865626,0.0072614251 H,0,-0.5346748878,-1.6022109584,-1.5176561724 H,0,-1.856079644,-0.2991116378,1.1605730611 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1479 frozen, calculate D2E/DX2 analyt! ! R2 R(1,6) 1.4516 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0798 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0784 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4588 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0786 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0797 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3383 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1002 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.461 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.1 calculate D2E/DX2 analytically ! ! R12 R(5,6) 2.0988 frozen, calculate D2E/DX2 analyt! ! R13 R(5,10) 1.0814 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.0802 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.08 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.0815 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.5609 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 96.2614 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 100.0419 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 118.2558 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 118.2885 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 114.5723 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.7105 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 97.4099 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 97.4945 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 116.8569 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 116.498 calculate D2E/DX2 analytically ! ! A12 A(8,2,16) 114.7406 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 129.3658 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 112.2794 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 118.3511 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 129.4816 calculate D2E/DX2 analytically ! ! A17 A(3,4,13) 118.3234 calculate D2E/DX2 analytically ! ! A18 A(5,4,13) 112.189 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 110.5863 calculate D2E/DX2 analytically ! ! A20 A(4,5,10) 115.9212 calculate D2E/DX2 analytically ! ! A21 A(4,5,12) 116.35 calculate D2E/DX2 analytically ! ! A22 A(6,5,10) 98.3396 calculate D2E/DX2 analytically ! ! A23 A(6,5,12) 98.001 calculate D2E/DX2 analytically ! ! A24 A(10,5,12) 114.2439 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 104.4496 calculate D2E/DX2 analytically ! ! A26 A(1,6,11) 117.8614 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 117.7989 calculate D2E/DX2 analytically ! ! A28 A(5,6,11) 100.6694 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 97.0344 calculate D2E/DX2 analytically ! ! A30 A(11,6,14) 114.0812 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 50.5076 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 172.5479 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -71.1706 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 171.5968 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -66.3629 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 49.9185 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -72.0263 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,8) 50.014 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,16) 166.2955 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -58.4348 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,11) 52.2036 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,14) -164.6244 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -163.3271 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,11) -52.6887 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,14) 90.4833 calculate D2E/DX2 analytically ! ! D16 D(15,1,6,5) 51.047 calculate D2E/DX2 analytically ! ! D17 D(15,1,6,11) 161.6854 calculate D2E/DX2 analytically ! ! D18 D(15,1,6,14) -55.1426 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -14.0297 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 166.6924 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,4) -123.6007 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,9) 57.1215 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,4) 95.4466 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,9) -83.8313 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.3211 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,13) -179.6423 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.4382 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,13) -0.4016 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -14.2133 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,10) 96.5689 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,12) -124.8209 calculate D2E/DX2 analytically ! ! D32 D(13,4,5,6) 166.7026 calculate D2E/DX2 analytically ! ! D33 D(13,4,5,10) -82.5152 calculate D2E/DX2 analytically ! ! D34 D(13,4,5,12) 56.0949 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) 51.3343 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,11) -71.3246 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,14) 172.4691 calculate D2E/DX2 analytically ! ! D38 D(10,5,6,1) -70.4687 calculate D2E/DX2 analytically ! ! D39 D(10,5,6,11) 166.8723 calculate D2E/DX2 analytically ! ! D40 D(10,5,6,14) 50.666 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,1) 173.4469 calculate D2E/DX2 analytically ! ! D42 D(12,5,6,11) 50.788 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,14) -65.4183 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 -0.598344 -1.779028 -0.455720 2 6 0 -1.588725 0.022962 0.165294 3 6 0 -0.665961 1.148922 0.071446 4 6 0 0.663919 1.146310 -0.078363 5 6 0 1.580827 0.017409 -0.217910 6 6 0 0.630420 -1.775751 0.317116 7 1 0 -1.386721 -2.454779 -0.159511 8 1 0 -2.394789 -0.007456 -0.550794 9 1 0 -1.180856 2.117942 0.151032 10 1 0 1.855171 -0.246428 -1.230090 11 1 0 0.553447 -1.649775 1.386934 12 1 0 2.396477 -0.028018 0.488906 13 1 0 1.186050 2.113490 -0.122425 14 1 0 1.422956 -2.443287 0.007261 15 1 0 -0.534675 -1.602211 -1.517656 16 1 0 -1.856080 -0.299112 1.160573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.147948 0.000000 3 C 2.975798 1.458797 0.000000 4 C 3.208319 2.528969 1.338294 0.000000 5 C 2.834171 3.192638 2.532214 1.461032 0.000000 6 C 1.451602 2.860598 3.208531 2.948892 2.098796 7 H 1.079777 2.507091 3.682323 4.144823 3.862831 8 H 2.524821 1.078632 2.171000 3.303038 3.989606 9 H 3.986709 2.134362 1.100205 2.097590 3.489306 10 H 2.994703 3.725599 3.161820 2.164550 1.081379 11 H 2.176856 2.979824 3.324179 3.158700 2.531903 12 H 3.595457 3.998644 3.307263 2.168548 1.080249 13 H 4.294979 3.486038 2.097122 1.099999 2.135070 14 H 2.177440 3.895841 4.155919 3.669969 2.476014 15 H 1.078437 2.566033 3.179814 3.326043 2.964432 16 H 2.526748 1.079718 2.167806 3.158259 3.716548 6 7 8 9 10 6 C 0.000000 7 H 2.181081 0.000000 8 H 3.609990 2.675574 0.000000 9 H 4.297575 4.587875 2.546274 0.000000 10 H 2.496535 4.066057 4.310535 4.088423 0.000000 11 H 1.079955 2.608405 3.891542 4.327927 3.242326 12 H 2.490590 4.541168 4.902819 4.185286 1.815396 13 H 3.953240 5.243053 4.183816 2.382654 2.691441 14 H 1.081539 2.814646 4.562880 5.254076 2.558131 15 H 2.180356 1.815878 2.634025 4.128148 2.762645 16 H 3.012402 2.570958 1.817704 2.705041 4.414909 11 12 13 14 15 11 H 0.000000 12 H 2.614060 0.000000 13 H 4.103719 2.534742 0.000000 14 H 1.813616 2.648254 4.564773 0.000000 15 H 3.102082 3.885361 4.325968 2.620134 0.000000 16 H 2.771525 4.313799 4.089166 4.084078 3.258388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505529 0.652887 -0.406085 2 6 0 0.350822 1.585184 0.140238 3 6 0 1.434667 0.612855 0.051105 4 6 0 1.372902 -0.719832 -0.054533 5 6 0 0.203651 -1.591927 -0.137685 6 6 0 -1.534711 -0.549480 0.406694 7 1 0 -2.140369 1.478374 -0.120658 8 1 0 0.336636 2.368425 -0.601232 9 1 0 2.425983 1.088381 0.091317 10 1 0 -0.095988 -1.887137 -1.133902 11 1 0 -1.379605 -0.443652 1.470201 12 1 0 0.141455 -2.381814 0.596582 13 1 0 2.316086 -1.283749 -0.103523 14 1 0 -2.242094 -1.322455 0.138653 15 1 0 -1.357447 0.547726 -1.469118 16 1 0 0.064531 1.897779 1.133271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2773676 3.5622826 2.1451323 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.845036663103 1.233778439551 -0.767389027815 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 0.662956576623 2.995563427303 0.265011823724 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 2.711127174514 1.158128825626 0.096574069371 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 2.594409447056 -1.360285313549 -0.103052211550 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 0.384844382910 -3.008306755045 -0.260186523744 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 -2.900183338110 -1.038366970221 0.768540989411 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 -4.044710976847 2.793721205859 -0.228011154258 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 0.636149730713 4.475675186130 -1.136164297903 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 4.584444060001 2.056741776914 0.172563538949 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 -0.181390114240 -3.566172357253 -2.142764347172 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 -2.607076504781 -0.838380221410 2.778277148182 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 0.267310889082 -4.500976350524 1.127377519129 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 4.376768283771 -2.425934822666 -0.195630075040 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 -4.236943852475 -2.499077586388 0.262015849069 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 -2.565203399149 1.035051333919 -2.776229921865 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.121946404585 3.586281913427 2.141571024533 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 140.8960868410 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\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.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) = 0.147084630218 A.U. after 2 cycles NFock= 1 Conv=0.36D-09 -V/T= 1.0071 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=3.67D-01 Max=3.51D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.94D-02 Max=2.36D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.02D-02 Max=9.32D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.76D-03 Max=1.20D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=3.45D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=6.82D-05 Max=4.33D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=9.75D-06 Max=4.35D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.16D-06 Max=5.73D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=1.14D-07 Max=6.76D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=1.58D-08 Max=7.76D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.17D-09 Max=9.10D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 61.03 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 -- -1.01913 -0.94518 -0.91298 -0.80312 -0.75369 Alpha occ. eigenvalues -- -0.64790 -0.58635 -0.55923 -0.52075 -0.51850 Alpha occ. eigenvalues -- -0.51158 -0.49338 -0.46991 -0.44940 -0.35452 Alpha occ. eigenvalues -- -0.35249 -0.31023 Alpha virt. eigenvalues -- 0.02183 0.05315 0.05554 0.17548 0.18896 Alpha virt. eigenvalues -- 0.19310 0.21933 0.22284 0.22496 0.22990 Alpha virt. eigenvalues -- 0.23291 0.23394 0.23474 0.23524 0.24054 Alpha virt. eigenvalues -- 0.24790 0.24862 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.01913 -0.94518 -0.91298 -0.80312 -0.75369 1 1 C 1S 0.23050 0.51158 0.11217 -0.15675 -0.43558 2 1PX 0.02805 -0.04684 0.02586 0.08501 0.03831 3 1PY -0.04361 -0.11181 0.06349 0.06795 -0.20674 4 1PZ 0.03199 0.06662 0.00017 -0.01477 0.18015 5 2 C 1S 0.30863 -0.01777 0.47658 0.42335 0.00766 6 1PX 0.06555 -0.11348 0.07347 -0.01239 0.13660 7 1PY -0.08987 0.02933 0.00364 0.11894 -0.03257 8 1PZ -0.00577 -0.00259 0.00281 0.02230 0.04274 9 3 C 1S 0.48516 -0.28771 0.26656 -0.19572 0.13934 10 1PX -0.05855 -0.03916 -0.06917 -0.18634 0.02162 11 1PY -0.09625 0.08241 0.22367 0.26051 0.09174 12 1PZ -0.00668 0.00547 0.02039 0.02368 0.02541 13 4 C 1S 0.48771 -0.26983 -0.27783 -0.20188 -0.13327 14 1PX -0.05053 -0.05376 0.08494 -0.20811 -0.00369 15 1PY 0.09901 -0.09265 0.21374 -0.23778 0.10479 16 1PZ 0.00663 -0.00626 0.01994 -0.02164 0.02719 17 5 C 1S 0.31614 0.01962 -0.47466 0.41684 -0.02406 18 1PX 0.07221 -0.11534 -0.08057 -0.02462 -0.14329 19 1PY 0.08328 -0.01819 0.01215 -0.11840 -0.01533 20 1PZ 0.00552 0.00381 0.00381 -0.02127 0.04817 21 6 C 1S 0.23508 0.51965 -0.07089 -0.13792 0.43634 22 1PX 0.03171 -0.04051 -0.02869 0.08161 -0.05437 23 1PY 0.03882 0.10924 0.07676 -0.08459 -0.20057 24 1PZ -0.03182 -0.06512 -0.00474 0.01813 0.18055 25 7 H 1S 0.09242 0.22393 0.07364 -0.07048 -0.28927 26 8 H 1S 0.12005 0.00629 0.22726 0.24174 -0.03480 27 9 H 1S 0.17829 -0.12992 0.13894 -0.11573 0.09817 28 10 H 1S 0.13055 0.03137 -0.21594 0.22956 -0.01130 29 11 H 1S 0.10535 0.21587 -0.03383 -0.04942 0.29562 30 12 H 1S 0.12375 0.02313 -0.22662 0.23968 0.02544 31 13 H 1S 0.17966 -0.12127 -0.14541 -0.11919 -0.09448 32 14 H 1S 0.09473 0.22982 -0.05465 -0.05881 0.28949 33 15 H 1S 0.10318 0.21169 0.05144 -0.05947 -0.29714 34 16 H 1S 0.12693 0.01508 0.21773 0.23286 -0.00065 6 7 8 9 10 O O O O O Eigenvalues -- -0.64790 -0.58635 -0.55923 -0.52075 -0.51850 1 1 C 1S -0.10279 0.00957 0.06253 0.01137 -0.00477 2 1PX 0.03010 -0.13609 -0.12832 0.06196 0.00822 3 1PY 0.03686 0.09215 0.25902 -0.17961 0.17670 4 1PZ 0.17037 -0.01816 0.30545 -0.24275 -0.25747 5 2 C 1S 0.20437 -0.00126 -0.07373 0.02924 -0.00371 6 1PX -0.21501 0.00124 -0.02129 -0.04147 0.08611 7 1PY 0.20278 0.28758 -0.14959 -0.07781 0.00242 8 1PZ 0.09355 -0.03661 0.25247 0.45062 -0.39778 9 3 C 1S -0.30293 -0.02531 0.08134 -0.01355 0.01598 10 1PX -0.12178 0.45247 0.04247 -0.03101 -0.12207 11 1PY -0.19454 0.19947 0.03238 -0.05120 -0.00402 12 1PZ 0.01681 0.00480 0.15497 0.25544 -0.05868 13 4 C 1S 0.30372 -0.02509 -0.08088 0.00729 0.02224 14 1PX 0.10255 0.43486 -0.04632 0.06971 -0.10504 15 1PY -0.20085 -0.24034 0.02752 -0.00607 0.00569 16 1PZ 0.01656 -0.00915 0.15661 0.23230 0.11901 17 5 C 1S -0.20529 -0.00483 0.07446 -0.02617 -0.01344 18 1PX 0.22834 -0.02113 0.02177 -0.02392 0.08654 19 1PY 0.18484 -0.28973 -0.14934 -0.09205 -0.02807 20 1PZ 0.09477 0.03471 0.26284 0.31338 0.49124 21 6 C 1S 0.10444 0.00874 -0.06417 -0.01389 -0.00757 22 1PX -0.03039 -0.14546 0.14421 -0.07626 -0.02513 23 1PY 0.04505 -0.08296 0.23405 -0.16273 -0.22982 24 1PZ 0.17064 0.02157 0.31342 -0.27175 0.17823 25 7 H 1S -0.01153 0.10492 0.27778 -0.16493 0.04092 26 8 H 1S 0.15757 0.15754 -0.23316 -0.24553 0.20064 27 9 H 1S -0.26790 0.32085 0.08192 -0.03829 -0.07441 28 10 H 1S -0.23389 0.03434 -0.11177 -0.18929 -0.34204 29 11 H 1S 0.15856 -0.00219 0.21209 -0.20547 0.10598 30 12 H 1S -0.15655 0.15779 0.23717 0.18702 0.24980 31 13 H 1S 0.26646 0.32267 -0.08359 0.04302 -0.05933 32 14 H 1S 0.01269 0.10694 -0.26846 0.16225 0.09354 33 15 H 1S -0.15730 -0.00299 -0.20689 0.18326 0.16746 34 16 H 1S 0.23403 0.03379 0.10304 0.29531 -0.28096 11 12 13 14 15 O O O O O Eigenvalues -- -0.51158 -0.49338 -0.46991 -0.44940 -0.35452 1 1 C 1S -0.04739 0.03433 -0.00037 0.01176 0.00869 2 1PX -0.08178 0.32655 0.19484 0.05664 0.07385 3 1PY 0.34932 -0.29032 0.11181 0.01723 0.13920 4 1PZ -0.09924 -0.00383 -0.44210 0.03131 0.09375 5 2 C 1S 0.01237 0.00762 -0.02384 0.09715 0.00417 6 1PX -0.25022 -0.22148 -0.00530 0.12713 0.01468 7 1PY 0.16563 0.18058 -0.10858 -0.37422 -0.03504 8 1PZ 0.09186 -0.13118 0.16822 -0.08697 -0.17491 9 3 C 1S -0.00837 -0.03808 -0.01108 0.00528 -0.02792 10 1PX 0.02034 0.15943 0.06580 -0.43519 -0.01256 11 1PY -0.41855 -0.23416 0.14538 0.03215 0.02595 12 1PZ -0.03050 -0.04964 0.04658 -0.05676 0.51861 13 4 C 1S -0.01029 -0.04128 -0.01000 -0.00747 0.00538 14 1PX 0.05436 0.16337 0.03797 0.43950 0.09654 15 1PY 0.41894 0.22108 -0.14965 -0.00232 -0.09878 16 1PZ -0.00165 0.05201 -0.05543 -0.06014 0.53110 17 5 C 1S 0.01607 0.01477 -0.02124 -0.09905 0.03300 18 1PX -0.26406 -0.23280 0.00414 -0.16190 -0.27764 19 1PY -0.13695 -0.14717 0.12878 -0.36676 0.24185 20 1PZ -0.13918 0.13745 -0.17549 -0.08970 -0.07392 21 6 C 1S -0.04649 0.03337 0.00436 -0.01032 0.03164 22 1PX -0.09185 0.35783 0.19495 -0.03879 0.26020 23 1PY -0.32192 0.27454 -0.12060 0.03595 -0.16084 24 1PZ 0.13281 0.00561 0.44522 0.04876 -0.11114 25 7 H 1S 0.19361 -0.28788 -0.11048 -0.00996 0.09551 26 8 H 1S 0.05767 0.17176 -0.15740 -0.11244 0.09803 27 9 H 1S -0.12914 0.00928 0.09243 -0.31116 -0.00060 28 10 H 1S 0.18466 -0.00679 0.08614 0.11997 0.10565 29 11 H 1S 0.03940 0.08418 0.35675 0.02886 -0.06212 30 12 H 1S 0.03107 0.16859 -0.17082 0.11418 -0.17937 31 13 H 1S -0.13356 -0.00495 0.08334 0.31026 0.11480 32 14 H 1S 0.17115 -0.30154 -0.11249 -0.00841 0.00203 33 15 H 1S 0.01619 0.07959 0.35207 -0.01084 -0.08257 34 16 H 1S 0.15465 -0.00142 0.08398 -0.11628 -0.16591 16 17 18 19 20 O O V V V Eigenvalues -- -0.35249 -0.31023 0.02183 0.05315 0.05554 1 1 C 1S 0.03613 0.04993 0.10835 0.08948 -0.02547 2 1PX 0.32584 0.43324 0.43125 0.41113 -0.12570 3 1PY 0.24410 0.09603 0.18282 0.18374 -0.06270 4 1PZ 0.17706 0.10248 0.13292 0.11298 -0.03146 5 2 C 1S 0.03574 0.05636 -0.12190 -0.08893 0.00837 6 1PX -0.29967 -0.42625 0.43204 0.32854 -0.03477 7 1PY -0.25898 -0.25704 0.27970 0.20956 -0.02165 8 1PZ -0.00632 -0.16691 0.13530 0.11416 -0.00626 9 3 C 1S -0.01528 0.03298 0.01682 -0.02768 0.02704 10 1PX 0.09472 0.10582 -0.01115 0.00464 -0.00299 11 1PY 0.12458 -0.03420 -0.04741 0.06887 0.00953 12 1PZ -0.32461 0.17577 0.20254 -0.37620 -0.54079 13 4 C 1S -0.02595 -0.03766 0.02608 0.03281 -0.00819 14 1PX 0.05251 -0.09508 -0.00758 -0.00029 0.00169 15 1PY -0.08629 -0.04472 0.05949 0.01492 -0.06065 16 1PZ -0.30057 0.18164 -0.20870 0.34458 0.55853 17 5 C 1S 0.02935 -0.05239 -0.10563 0.07685 -0.09429 18 1PX -0.19127 0.35091 0.32867 -0.25233 0.30411 19 1PY 0.21345 -0.23748 -0.25174 0.18916 -0.22961 20 1PZ 0.17705 -0.14814 -0.10798 0.08526 -0.11399 21 6 C 1S 0.03634 -0.04378 0.08895 -0.09044 0.08517 22 1PX 0.27381 -0.35774 0.30297 -0.36686 0.33863 23 1PY -0.27335 0.07384 -0.15600 0.19951 -0.17768 24 1PZ -0.18798 0.07260 -0.10524 0.10679 -0.10269 25 7 H 1S 0.07724 -0.12970 0.06517 -0.05792 0.06389 26 8 H 1S -0.14577 -0.02010 0.02698 -0.06941 -0.06299 27 9 H 1S 0.11871 0.12610 -0.09386 -0.06279 0.00004 28 10 H 1S -0.13856 0.06807 -0.03880 0.06924 0.08061 29 11 H 1S -0.13637 -0.00904 -0.02706 -0.03820 0.02089 30 12 H 1S 0.00244 0.00999 0.03261 -0.02754 -0.08762 31 13 H 1S 0.08594 -0.10629 -0.07849 0.04754 -0.06670 32 14 H 1S 0.09592 0.14716 0.08434 0.06852 -0.01213 33 15 H 1S -0.12126 -0.01021 -0.01649 0.03959 -0.02652 34 16 H 1S 0.03123 -0.07524 -0.04087 0.04793 0.09361 21 22 23 24 25 V V V V V Eigenvalues -- 0.17548 0.18896 0.19310 0.21933 0.22284 1 1 C 1S -0.00639 -0.09175 -0.29072 -0.03292 -0.03664 2 1PX -0.02105 -0.01191 -0.01304 -0.04575 -0.24054 3 1PY -0.00249 0.14468 0.46817 0.07785 0.21681 4 1PZ -0.00969 -0.11398 -0.37232 0.11969 0.23983 5 2 C 1S 0.21933 -0.16690 0.04597 -0.21542 0.10931 6 1PX 0.24865 -0.30699 0.07404 -0.05508 -0.00100 7 1PY -0.30296 0.29284 -0.10227 -0.00791 -0.02849 8 1PZ -0.05429 0.02090 -0.02147 0.13100 0.04354 9 3 C 1S -0.13295 0.19557 -0.04339 0.38276 -0.20227 10 1PX 0.40876 -0.21527 0.05057 -0.17004 0.01933 11 1PY -0.15284 0.38422 -0.13710 -0.33935 0.11759 12 1PZ -0.00525 0.03239 -0.01069 -0.03860 0.00473 13 4 C 1S -0.14804 -0.19145 0.04259 -0.37305 0.16914 14 1PX 0.43825 0.22055 -0.05900 0.13807 -0.02460 15 1PY 0.13467 0.35861 -0.13140 -0.36003 0.14494 16 1PZ 0.00384 0.03174 -0.00973 -0.04402 0.00651 17 5 C 1S 0.22977 0.14883 -0.04489 0.21838 -0.11468 18 1PX 0.29521 0.31596 -0.08013 0.05225 0.01509 19 1PY 0.29881 0.25233 -0.09301 -0.02948 -0.01302 20 1PZ 0.05620 0.01614 -0.02394 0.14635 0.04740 21 6 C 1S -0.00407 0.08874 0.28599 0.03512 0.02640 22 1PX -0.01973 0.02357 0.03857 0.05231 0.27776 23 1PY 0.01047 0.14536 0.46832 0.07839 0.22481 24 1PZ 0.00705 -0.11478 -0.37604 0.12494 0.25812 25 7 H 1S 0.00437 -0.02345 -0.03030 -0.10027 -0.32511 26 8 H 1S 0.01224 -0.07928 0.01340 0.26414 -0.03578 27 9 H 1S -0.24748 -0.14620 0.05561 -0.00742 0.08598 28 10 H 1S 0.04198 0.05707 -0.03778 -0.02455 0.12578 29 11 H 1S -0.00240 0.02694 0.10156 -0.16971 -0.34503 30 12 H 1S 0.01674 0.08410 -0.00884 -0.28686 0.04752 31 13 H 1S -0.23788 0.16829 -0.05845 -0.00230 -0.03956 32 14 H 1S 0.00872 0.03037 0.03493 0.10214 0.36560 33 15 H 1S -0.00194 -0.02620 -0.09708 0.16254 0.32596 34 16 H 1S 0.03718 -0.05675 0.03530 0.03259 -0.11150 26 27 28 29 30 V V V V V Eigenvalues -- 0.22496 0.22990 0.23291 0.23394 0.23474 1 1 C 1S -0.05812 -0.01738 -0.01911 0.07187 0.34406 2 1PX 0.06128 0.07085 0.04952 -0.04484 -0.07512 3 1PY -0.07841 -0.05075 -0.08889 0.06905 -0.02596 4 1PZ -0.03273 -0.06724 -0.09296 -0.00231 -0.14786 5 2 C 1S -0.01385 0.07930 -0.00425 0.03033 -0.05666 6 1PX 0.14554 -0.05408 0.07401 -0.05363 -0.01698 7 1PY -0.17571 0.05602 -0.01480 -0.19987 0.01020 8 1PZ 0.10018 0.25496 -0.26122 0.46731 0.04181 9 3 C 1S -0.29750 -0.18524 -0.03390 0.02680 0.06845 10 1PX -0.16789 -0.29009 0.12762 0.28101 -0.03778 11 1PY -0.25877 -0.02603 0.01913 0.15252 -0.01346 12 1PZ -0.05118 -0.02204 0.07425 -0.06071 -0.01189 13 4 C 1S -0.33474 0.15974 -0.08506 0.00129 0.02176 14 1PX -0.13443 0.27054 -0.20875 -0.23506 0.07116 15 1PY 0.22693 -0.02836 0.14924 0.14564 -0.10262 16 1PZ 0.05053 -0.04349 -0.08332 0.02599 -0.00284 17 5 C 1S -0.00023 -0.07644 -0.00715 -0.00338 -0.03444 18 1PX 0.15262 0.08139 0.06584 -0.01490 -0.04080 19 1PY 0.17157 0.03226 -0.17132 -0.12352 0.06337 20 1PZ -0.11567 0.34812 0.47519 0.08916 -0.03304 21 6 C 1S -0.07001 0.01617 -0.08107 0.01015 -0.45701 22 1PX 0.04559 -0.07280 0.06839 -0.04367 0.18704 23 1PY 0.04936 -0.04324 0.08451 -0.06714 0.12532 24 1PZ 0.01207 -0.06451 0.02735 -0.09478 -0.05281 25 7 H 1S 0.14071 0.10684 0.12302 -0.11511 -0.22162 26 8 H 1S 0.19206 0.07159 -0.15459 0.40931 0.07002 27 9 H 1S 0.42945 0.36414 -0.08643 -0.28416 -0.01169 28 10 H 1S -0.02889 0.38829 0.38438 0.04917 -0.00275 29 11 H 1S 0.01897 0.06628 0.01024 0.09830 0.33244 30 12 H 1S 0.19420 -0.14395 -0.40747 -0.13576 0.07055 31 13 H 1S 0.42870 -0.32622 0.26856 0.23308 -0.10650 32 14 H 1S 0.11486 -0.10197 0.15330 -0.09834 0.48101 33 15 H 1S -0.01521 -0.06941 -0.09414 -0.03996 -0.37803 34 16 H 1S -0.00465 -0.31025 0.24451 -0.38155 -0.00346 31 32 33 34 V V V V Eigenvalues -- 0.23524 0.24054 0.24790 0.24862 1 1 C 1S -0.30493 -0.00766 -0.30798 -0.06951 2 1PX 0.19549 -0.07150 0.00848 -0.01541 3 1PY -0.28075 0.13656 -0.04863 -0.01688 4 1PZ -0.12238 0.20821 0.32259 0.05987 5 2 C 1S -0.15668 -0.33204 0.04996 0.35787 6 1PX -0.08268 0.04348 -0.02005 -0.03122 7 1PY -0.11085 -0.16989 0.02389 0.22327 8 1PZ 0.10941 -0.10493 -0.00216 0.04282 9 3 C 1S 0.11571 0.04656 -0.05214 0.23490 10 1PX 0.08872 -0.01274 -0.01041 0.12397 11 1PY 0.13757 0.04368 0.04268 -0.25849 12 1PZ -0.00866 0.02296 0.00455 -0.02241 13 4 C 1S 0.12831 0.02821 0.04423 -0.23473 14 1PX 0.01174 -0.02060 0.04337 -0.13954 15 1PY -0.09265 -0.06545 0.05868 -0.24246 16 1PZ 0.00667 -0.02411 0.00392 -0.02108 17 5 C 1S -0.17164 -0.34542 0.17847 -0.29078 18 1PX -0.06539 0.05268 -0.03554 0.02810 19 1PY 0.07236 0.18246 -0.10431 0.18350 20 1PZ -0.04296 0.10017 -0.01109 0.03895 21 6 C 1S -0.04765 -0.02527 -0.31032 -0.04902 22 1PX 0.11674 -0.06749 0.00975 0.01906 23 1PY 0.21611 -0.12577 0.04768 0.00186 24 1PZ 0.16478 -0.20230 -0.31418 -0.06022 25 7 H 1S 0.52125 -0.18001 0.14845 0.04129 26 8 H 1S 0.24182 0.26267 -0.05545 -0.33484 27 9 H 1S -0.18811 -0.03821 0.02602 -0.14015 28 10 H 1S 0.07655 0.36229 -0.17149 0.25767 29 11 H 1S -0.16488 0.19762 0.45757 0.07941 30 12 H 1S 0.18852 0.28268 -0.17723 0.26754 31 13 H 1S -0.12933 -0.03367 -0.03034 0.13711 32 14 H 1S 0.26550 -0.15335 0.15691 0.01950 33 15 H 1S 0.04056 0.19287 0.46561 0.09599 34 16 H 1S 0.01680 0.35734 -0.05830 -0.32497 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12777 2 1PX -0.01329 1.01193 3 1PY 0.03628 -0.04004 1.02702 4 1PZ -0.03473 -0.02763 0.03682 1.08590 5 2 C 1S 0.05100 0.22874 0.08843 0.06978 1.12949 6 1PX -0.19718 -0.63891 -0.27760 -0.19856 -0.03564 7 1PY -0.13321 -0.41768 -0.16123 -0.12594 0.03835 8 1PZ -0.06328 -0.21233 -0.09359 -0.05313 0.00377 9 3 C 1S 0.00057 -0.00101 0.00238 0.00270 0.26668 10 1PX 0.01240 0.04824 0.01967 0.01241 -0.38237 11 1PY 0.00555 0.00026 0.01065 0.00375 0.27574 12 1PZ 0.00114 -0.00159 0.00021 -0.00481 0.02111 13 4 C 1S -0.01484 -0.03790 -0.01283 -0.01206 0.00133 14 1PX 0.00561 0.00603 0.00301 0.00468 0.00919 15 1PY -0.01490 -0.05379 -0.02452 -0.01496 -0.00915 16 1PZ 0.01239 0.04020 0.01864 0.01315 -0.00306 17 5 C 1S -0.00479 -0.00711 0.00951 0.01215 -0.02285 18 1PX 0.00538 0.02071 -0.02869 -0.01023 0.01880 19 1PY -0.00100 0.00611 0.02646 0.00604 -0.03626 20 1PZ 0.00586 -0.01398 0.00495 -0.00006 -0.01087 21 6 C 1S 0.26295 0.00970 -0.39959 0.26656 -0.00457 22 1PX 0.02932 0.23189 0.00812 0.02073 -0.00789 23 1PY 0.40017 -0.04144 -0.43420 0.36485 -0.00876 24 1PZ -0.26834 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0.01106 -0.06581 0.03830 -0.00654 17 5 C 1S 0.02379 0.03612 0.01150 0.00139 0.01000 18 1PX -0.09562 -0.05191 -0.02466 -0.00228 0.02366 19 1PY 0.06527 0.06667 0.02492 -0.00911 -0.00610 20 1PZ 0.02667 0.02284 0.01065 0.00148 -0.00300 21 6 C 1S 0.00507 0.00009 -0.00560 -0.01488 0.00670 22 1PX 0.02486 -0.00337 0.01425 -0.03476 0.00894 23 1PY 0.02932 0.02437 0.00443 0.01473 -0.00567 24 1PZ 0.01160 0.00609 0.00007 0.01160 -0.00566 25 7 H 1S 0.00529 0.00915 0.00410 0.00447 -0.00820 26 8 H 1S 0.00521 0.58211 -0.56663 -0.01270 0.01297 27 9 H 1S 0.00759 0.03152 0.01075 0.55339 0.73044 28 10 H 1S 0.00001 -0.00213 -0.00892 0.01609 -0.00234 29 11 H 1S 0.03407 0.01857 0.01460 0.00157 -0.00500 30 12 H 1S -0.01082 -0.00978 0.00230 0.02982 -0.00446 31 13 H 1S 0.07235 -0.04524 -0.00059 -0.01951 0.00555 32 14 H 1S -0.09424 -0.06157 -0.02655 0.00521 0.00348 33 15 H 1S 0.01253 0.00773 0.00445 0.00178 -0.00193 34 16 H 1S -0.20523 0.22492 0.75304 -0.00672 0.01189 11 12 13 14 15 11 1PY 0.98646 12 1PZ 0.00072 1.01743 13 4 C 1S -0.50568 -0.03729 1.10087 14 1PX -0.00406 0.00145 0.04539 1.03802 15 1PY -0.58020 -0.12720 -0.03542 -0.03560 0.99303 16 1PZ -0.12708 0.96118 -0.00050 -0.00331 0.00107 17 5 C 1S 0.00806 0.00306 0.26529 -0.40473 -0.23826 18 1PX 0.03261 -0.00457 0.37283 -0.37954 -0.36438 19 1PY 0.01378 0.01159 0.31186 -0.42348 -0.14430 20 1PZ 0.00273 -0.06603 0.03422 -0.05596 -0.02189 21 6 C 1S 0.01465 -0.01226 0.00051 0.01249 -0.00667 22 1PX 0.04776 -0.03566 -0.00189 0.04591 -0.00156 23 1PY -0.02632 0.02035 -0.00232 -0.02160 0.01241 24 1PZ -0.01404 0.01246 -0.00260 -0.01215 0.00481 25 7 H 1S 0.01621 -0.00524 0.00508 0.00318 0.00058 26 8 H 1S -0.00244 -0.03024 0.02956 -0.00097 0.03039 27 9 H 1S 0.33774 0.02754 -0.01955 0.00468 -0.01006 28 10 H 1S -0.03176 0.10864 -0.00652 0.01176 0.00822 29 11 H 1S -0.00340 0.00602 0.00182 -0.00151 0.00453 30 12 H 1S -0.03045 -0.09364 -0.01260 0.01289 0.00065 31 13 H 1S 0.00960 0.00209 0.55361 0.69629 -0.40365 32 14 H 1S -0.00071 0.00265 0.00533 -0.01113 -0.01707 33 15 H 1S -0.00393 0.00428 0.00161 -0.00460 0.00371 34 16 H 1S -0.00976 0.03524 0.01569 -0.00027 0.03165 16 17 18 19 20 16 1PZ 1.01900 17 5 C 1S -0.01895 1.12795 18 1PX -0.04006 -0.03718 0.98845 19 1PY -0.02141 -0.03551 -0.00777 1.04659 20 1PZ 0.15731 -0.00389 0.01628 -0.01597 1.11497 21 6 C 1S -0.00134 0.05892 -0.19867 0.15671 0.06804 22 1PX 0.00111 0.23413 -0.57627 0.44499 0.20552 23 1PY -0.00007 -0.11168 0.30720 -0.21141 -0.10979 24 1PZ -0.00493 -0.07602 0.19279 -0.14350 -0.05295 25 7 H 1S -0.00274 0.03391 -0.08594 0.06597 0.02556 26 8 H 1S 0.09432 0.00604 -0.00914 0.00997 -0.00264 27 9 H 1S -0.00232 0.04517 0.07633 0.03918 0.00051 28 10 H 1S -0.03562 0.54887 -0.21530 -0.21237 -0.75608 29 11 H 1S -0.00465 -0.00210 0.01242 -0.00891 -0.00477 30 12 H 1S 0.03016 0.55232 -0.03119 -0.58821 0.56226 31 13 H 1S -0.03424 -0.01925 0.00423 -0.03154 -0.01059 32 14 H 1S 0.00601 -0.00601 0.00468 -0.00998 -0.00440 33 15 H 1S -0.00579 -0.01229 0.03125 -0.01992 -0.01431 34 16 H 1S -0.10853 0.00251 0.00038 0.00212 0.00896 21 22 23 24 25 21 6 C 1S 1.12547 22 1PX -0.01538 1.01811 23 1PY -0.03492 0.04206 1.02116 24 1PZ 0.03509 0.02979 0.03505 1.08573 25 7 H 1S -0.01448 -0.02226 -0.00708 0.01593 0.86903 26 8 H 1S 0.00750 -0.01274 0.01751 0.00119 0.00371 27 9 H 1S 0.00542 0.00546 -0.00790 -0.00487 -0.00376 28 10 H 1S -0.00075 -0.00922 0.00632 0.00232 0.00061 29 11 H 1S 0.55167 0.11842 0.10210 0.80253 -0.00593 30 12 H 1S -0.00646 -0.01341 0.00398 0.00816 -0.00746 31 13 H 1S 0.03043 0.09490 -0.04632 -0.02909 0.01433 32 14 H 1S 0.55042 -0.53147 -0.57566 -0.22127 0.02229 33 15 H 1S -0.00171 0.01347 -0.01680 0.01260 -0.00592 34 16 H 1S -0.00099 0.00410 0.00040 0.00008 0.00547 26 27 28 29 30 26 8 H 1S 0.86361 27 9 H 1S -0.00168 0.86310 28 10 H 1S 0.01353 -0.00493 0.85927 29 11 H 1S 0.00457 -0.00531 0.01507 0.86306 30 12 H 1S -0.00740 -0.00706 0.00040 0.00608 0.86443 31 13 H 1S -0.00723 -0.02947 0.01554 -0.00113 -0.00246 32 14 H 1S -0.00707 0.01534 0.00501 -0.00442 0.00339 33 15 H 1S 0.00630 -0.00113 0.01084 0.07118 0.00467 34 16 H 1S -0.00070 0.01674 -0.01305 0.01060 0.01342 31 32 33 34 31 13 H 1S 0.86333 32 14 H 1S -0.00401 0.86918 33 15 H 1S -0.00497 -0.00466 0.86282 34 16 H 1S -0.00489 0.00056 0.01314 0.85859 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12777 2 1PX 0.00000 1.01193 3 1PY 0.00000 0.00000 1.02702 4 1PZ 0.00000 0.00000 0.00000 1.08590 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12949 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 0.99351 7 1PY 0.00000 1.04532 8 1PZ 0.00000 0.00000 1.11499 9 3 C 1S 0.00000 0.00000 0.00000 1.10034 10 1PX 0.00000 0.00000 0.00000 0.00000 1.04408 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 0.98646 12 1PZ 0.00000 1.01743 13 4 C 1S 0.00000 0.00000 1.10087 14 1PX 0.00000 0.00000 0.00000 1.03802 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99303 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 1.01900 17 5 C 1S 0.00000 1.12795 18 1PX 0.00000 0.00000 0.98845 19 1PY 0.00000 0.00000 0.00000 1.04659 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11497 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 1.12547 22 1PX 0.00000 1.01811 23 1PY 0.00000 0.00000 1.02116 24 1PZ 0.00000 0.00000 0.00000 1.08573 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86903 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 0.86361 27 9 H 1S 0.00000 0.86310 28 10 H 1S 0.00000 0.00000 0.85927 29 11 H 1S 0.00000 0.00000 0.00000 0.86306 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86443 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 0.86333 32 14 H 1S 0.00000 0.86918 33 15 H 1S 0.00000 0.00000 0.86282 34 16 H 1S 0.00000 0.00000 0.00000 0.85859 Gross orbital populations: 1 1 1 C 1S 1.12777 2 1PX 1.01193 3 1PY 1.02702 4 1PZ 1.08590 5 2 C 1S 1.12949 6 1PX 0.99351 7 1PY 1.04532 8 1PZ 1.11499 9 3 C 1S 1.10034 10 1PX 1.04408 11 1PY 0.98646 12 1PZ 1.01743 13 4 C 1S 1.10087 14 1PX 1.03802 15 1PY 0.99303 16 1PZ 1.01900 17 5 C 1S 1.12795 18 1PX 0.98845 19 1PY 1.04659 20 1PZ 1.11497 21 6 C 1S 1.12547 22 1PX 1.01811 23 1PY 1.02116 24 1PZ 1.08573 25 7 H 1S 0.86903 26 8 H 1S 0.86361 27 9 H 1S 0.86310 28 10 H 1S 0.85927 29 11 H 1S 0.86306 30 12 H 1S 0.86443 31 13 H 1S 0.86333 32 14 H 1S 0.86918 33 15 H 1S 0.86282 34 16 H 1S 0.85859 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.252606 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.283308 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148314 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150911 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.277955 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250473 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 0.869025 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863608 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863101 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859274 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863063 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864435 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 0.863335 0.000000 0.000000 0.000000 14 H 0.000000 0.869182 0.000000 0.000000 15 H 0.000000 0.000000 0.862817 0.000000 16 H 0.000000 0.000000 0.000000 0.858594 Mulliken charges: 1 1 C -0.252606 2 C -0.283308 3 C -0.148314 4 C -0.150911 5 C -0.277955 6 C -0.250473 7 H 0.130975 8 H 0.136392 9 H 0.136899 10 H 0.140726 11 H 0.136937 12 H 0.135565 13 H 0.136665 14 H 0.130818 15 H 0.137183 16 H 0.141406 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015551 2 C -0.005510 3 C -0.011414 4 C -0.014245 5 C -0.001664 6 C 0.017282 APT charges: 1 1 C -0.176952 2 C -0.247636 3 C -0.165185 4 C -0.168905 5 C -0.245997 6 C -0.187713 7 H 0.105730 8 H 0.110897 9 H 0.152794 10 H 0.123779 11 H 0.101738 12 H 0.112838 13 H 0.154149 14 H 0.108130 15 H 0.099965 16 H 0.122370 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028743 2 C -0.014369 3 C -0.012392 4 C -0.014756 5 C -0.009379 6 C 0.022155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2154 Y= -0.0207 Z= -0.0003 Tot= 0.2164 N-N= 1.408960868410D+02 E-N=-2.402292859818D+02 KE=-2.085200718732D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.019129 -1.037949 2 O -0.945177 -0.968030 3 O -0.912984 -0.935659 4 O -0.803116 -0.813281 5 O -0.753694 -0.783564 6 O -0.647905 -0.670440 7 O -0.586353 -0.578255 8 O -0.559229 -0.574340 9 O -0.520752 -0.531898 10 O -0.518504 -0.528841 11 O -0.511576 -0.478380 12 O -0.493385 -0.485377 13 O -0.469912 -0.483068 14 O -0.449402 -0.450966 15 O -0.354521 -0.377423 16 O -0.352486 -0.379357 17 O -0.310229 -0.349175 18 V 0.021834 -0.270735 19 V 0.053153 -0.250188 20 V 0.055544 -0.248252 21 V 0.175476 -0.184617 22 V 0.188963 -0.163475 23 V 0.193097 -0.160648 24 V 0.219329 -0.202248 25 V 0.222837 -0.220713 26 V 0.224959 -0.217104 27 V 0.229902 -0.217715 28 V 0.232910 -0.208286 29 V 0.233935 -0.202726 30 V 0.234742 -0.244827 31 V 0.235242 -0.219843 32 V 0.240541 -0.228989 33 V 0.247902 -0.222518 34 V 0.248621 -0.203140 Total kinetic energy from orbitals=-2.085200718732D+01 Exact polarizability: 81.703 1.396 70.403 1.208 8.749 30.994 Approx polarizability: 63.866 1.456 55.598 0.942 7.254 20.888 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 --- -331.7825 -230.8209 -94.3624 -0.0085 -0.0048 0.0274 Low frequencies --- 90.1540 125.4492 214.9815 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6149144 5.4975895 5.6928062 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 -- -331.7620 -230.0610 105.6953 Red. masses -- 7.6966 7.0858 1.7772 Frc consts -- 0.4991 0.2210 0.0117 IR Inten -- 0.3323 3.8964 0.4747 Atom AN X Y Z X Y Z X Y Z 1 6 0.44 0.14 0.11 0.20 0.19 0.09 0.05 0.00 -0.05 2 6 -0.34 -0.15 -0.09 -0.27 -0.17 -0.08 -0.01 -0.02 0.14 3 6 -0.12 0.00 -0.03 -0.10 -0.03 -0.01 0.00 0.02 -0.09 4 6 -0.09 0.00 0.03 0.13 -0.04 -0.02 0.00 0.02 -0.09 5 6 -0.23 0.11 0.07 0.33 -0.22 -0.10 0.01 -0.02 0.14 6 6 0.35 -0.10 -0.08 -0.31 0.23 0.12 -0.05 0.01 -0.05 7 1 -0.01 -0.16 0.04 0.15 0.25 -0.10 0.02 0.01 -0.15 8 1 -0.11 -0.01 0.02 -0.14 -0.12 -0.06 -0.02 0.18 0.36 9 1 -0.19 0.10 -0.03 -0.18 0.12 0.12 0.00 0.04 -0.34 10 1 -0.07 0.03 0.02 0.08 -0.04 -0.05 0.02 -0.29 0.22 11 1 0.24 -0.15 -0.04 -0.20 0.04 0.09 -0.17 0.01 -0.03 12 1 -0.06 -0.02 -0.04 0.14 -0.11 -0.03 0.03 0.17 0.35 13 1 -0.13 -0.05 0.07 0.24 0.12 0.10 0.00 0.04 -0.34 14 1 -0.03 0.23 -0.07 -0.12 0.18 -0.11 -0.02 0.01 -0.14 15 1 0.31 0.15 0.07 0.10 0.00 0.08 0.18 -0.01 -0.04 16 1 -0.09 -0.03 -0.03 -0.06 -0.02 -0.05 -0.05 -0.30 0.22 4 5 6 A A A Frequencies -- 252.1085 338.8396 377.9179 Red. masses -- 1.8511 1.9794 2.7017 Frc consts -- 0.0693 0.1339 0.2273 IR Inten -- 0.0111 0.1003 3.7156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.14 0.04 0.00 0.00 0.20 -0.13 0.06 2 6 0.04 0.04 -0.06 0.01 0.07 -0.03 0.07 0.07 -0.02 3 6 0.01 0.01 -0.05 -0.05 -0.01 0.19 0.06 0.07 -0.03 4 6 0.00 0.00 0.05 -0.05 0.02 -0.19 -0.07 0.07 0.00 5 6 0.03 -0.04 0.07 0.00 -0.07 0.03 -0.06 0.05 -0.04 6 6 -0.04 -0.10 -0.14 0.03 -0.01 0.00 -0.20 -0.11 0.07 7 1 0.05 0.06 0.43 0.03 -0.01 0.00 0.18 -0.06 -0.21 8 1 0.00 -0.05 -0.16 0.11 -0.14 -0.26 -0.02 -0.01 -0.11 9 1 0.02 -0.01 -0.10 -0.03 -0.06 0.43 0.09 0.00 -0.03 10 1 0.12 -0.18 0.08 -0.07 -0.36 0.15 -0.12 0.22 -0.07 11 1 -0.26 -0.32 -0.09 0.03 -0.01 0.00 -0.41 -0.23 0.10 12 1 0.01 0.05 0.17 0.13 0.13 0.26 0.01 -0.07 -0.16 13 1 0.01 0.00 0.10 -0.03 0.07 -0.43 -0.10 0.02 0.04 14 1 0.03 -0.07 -0.45 0.02 0.00 0.00 -0.18 -0.04 -0.16 15 1 -0.21 0.33 0.09 0.05 -0.01 0.01 0.44 -0.28 0.10 16 1 0.14 0.16 -0.08 -0.03 0.38 -0.15 0.16 0.19 -0.03 7 8 9 A A A Frequencies -- 403.9848 635.0971 698.5627 Red. masses -- 3.7769 1.5348 1.1505 Frc consts -- 0.3632 0.3647 0.3308 IR Inten -- 0.0852 25.9516 8.3606 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.01 0.03 -0.02 0.00 0.04 -0.02 -0.03 2 6 0.07 0.25 0.07 0.01 -0.05 -0.06 0.01 0.03 -0.04 3 6 -0.19 0.01 -0.10 0.10 0.07 0.00 -0.03 0.00 0.04 4 6 -0.17 -0.02 0.10 -0.10 0.08 0.00 -0.02 0.00 0.01 5 6 0.06 -0.27 -0.07 -0.01 -0.05 -0.05 0.01 -0.02 0.05 6 6 0.10 0.01 0.00 -0.03 -0.01 0.00 0.02 0.01 0.02 7 1 -0.03 -0.04 -0.08 0.24 0.09 0.21 0.32 0.12 0.22 8 1 0.08 0.32 0.14 0.04 0.18 0.20 0.22 0.17 0.11 9 1 -0.10 -0.11 -0.26 0.11 0.00 0.27 -0.02 -0.01 -0.12 10 1 0.13 -0.22 -0.10 0.11 -0.36 0.02 -0.12 0.32 -0.03 11 1 0.32 0.02 -0.03 0.24 -0.01 -0.03 -0.23 0.03 0.05 12 1 0.04 -0.31 -0.12 0.01 0.14 0.17 0.07 -0.25 -0.21 13 1 -0.06 0.12 0.27 -0.11 0.01 0.26 0.00 0.06 -0.32 14 1 0.01 0.06 0.13 -0.18 0.08 0.18 0.16 -0.08 -0.13 15 1 0.24 0.02 0.01 -0.30 -0.01 -0.04 -0.38 -0.03 -0.08 16 1 0.13 0.18 0.11 -0.19 -0.40 0.01 -0.29 -0.18 -0.06 10 11 12 A A A Frequencies -- 704.9687 745.9866 762.4135 Red. masses -- 1.2811 1.5602 1.3522 Frc consts -- 0.3751 0.5115 0.4631 IR Inten -- 31.5119 0.2499 4.2740 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.02 -0.02 0.04 0.06 -0.07 -0.05 2 6 -0.01 -0.06 0.05 0.01 0.07 -0.05 -0.01 0.01 0.08 3 6 0.06 0.04 0.05 -0.08 -0.05 0.04 -0.08 -0.02 -0.03 4 6 -0.04 0.04 0.06 0.10 -0.06 0.03 0.02 -0.02 0.00 5 6 0.00 -0.04 0.00 -0.01 0.08 -0.05 -0.01 0.06 -0.04 6 6 -0.03 -0.01 -0.04 -0.05 -0.04 0.01 0.01 0.02 0.01 7 1 0.08 0.03 0.08 0.02 -0.01 0.00 0.52 0.21 0.22 8 1 -0.10 -0.30 -0.23 0.41 0.24 0.12 -0.24 -0.16 -0.10 9 1 0.06 0.08 -0.53 -0.09 0.02 -0.23 -0.08 0.00 -0.01 10 1 0.18 0.02 -0.08 0.30 -0.15 -0.07 0.07 -0.13 -0.01 11 1 0.30 0.04 -0.08 0.21 -0.14 -0.01 -0.06 0.13 0.01 12 1 -0.06 -0.10 -0.08 -0.33 0.29 0.15 -0.18 0.25 0.15 13 1 -0.05 0.05 -0.43 0.10 -0.02 -0.20 0.04 0.00 0.19 14 1 -0.22 0.10 0.20 -0.26 0.11 0.14 0.14 -0.11 0.03 15 1 -0.08 0.06 -0.03 0.04 -0.07 0.05 -0.36 -0.10 -0.09 16 1 0.02 0.25 -0.06 -0.29 -0.07 -0.10 0.26 0.23 0.08 13 14 15 A A A Frequencies -- 785.5643 908.4322 914.5168 Red. masses -- 1.3807 1.0547 1.1261 Frc consts -- 0.5020 0.5128 0.5549 IR Inten -- 13.3664 4.6701 0.2461 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.03 -0.03 0.03 0.01 0.00 0.00 0.01 2 6 0.00 0.04 0.01 0.00 0.01 0.01 0.00 0.01 -0.04 3 6 -0.04 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.06 4 6 0.07 -0.02 -0.05 0.01 0.00 0.00 -0.01 -0.01 0.07 5 6 0.01 0.01 0.09 0.00 0.00 0.03 0.00 -0.01 0.02 6 6 -0.07 -0.06 -0.06 0.03 0.02 0.01 -0.01 0.00 0.00 7 1 0.09 -0.03 0.20 0.10 0.21 -0.33 0.01 0.00 0.02 8 1 -0.02 0.07 0.06 -0.10 -0.02 -0.01 -0.24 0.09 0.07 9 1 -0.05 0.01 0.25 0.00 0.00 0.08 0.00 -0.04 0.53 10 1 -0.29 0.27 0.10 0.01 0.02 0.01 0.30 0.05 -0.10 11 1 0.35 0.04 -0.12 0.23 -0.50 0.00 0.01 0.08 -0.01 12 1 0.25 -0.17 -0.10 0.05 -0.06 -0.04 -0.27 -0.03 -0.05 13 1 0.08 0.00 0.11 0.01 0.00 -0.05 -0.01 0.04 -0.57 14 1 -0.46 0.19 0.32 -0.16 0.26 -0.30 0.04 -0.06 0.06 15 1 -0.09 0.18 -0.06 -0.26 -0.50 0.00 0.07 0.04 0.01 16 1 0.16 0.05 0.06 0.07 0.00 0.04 0.28 -0.10 0.10 16 17 18 A A A Frequencies -- 981.6913 1013.3986 1024.3402 Red. masses -- 1.1501 1.1365 1.3076 Frc consts -- 0.6530 0.6877 0.8084 IR Inten -- 8.1313 4.0602 0.2364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.04 -0.01 0.02 -0.01 -0.01 0.00 0.00 2 6 0.01 -0.03 -0.02 -0.03 -0.06 -0.02 0.00 -0.04 0.09 3 6 -0.03 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.10 4 6 -0.03 0.01 0.00 -0.03 0.03 0.02 -0.01 0.02 -0.05 5 6 0.01 0.03 0.02 0.00 0.04 -0.01 -0.01 0.00 0.06 6 6 -0.03 -0.02 -0.04 -0.03 -0.02 0.00 0.01 0.00 0.01 7 1 0.42 0.40 -0.11 -0.09 -0.01 -0.10 0.06 0.06 0.00 8 1 0.07 -0.04 -0.02 0.54 0.18 0.20 0.42 -0.20 -0.14 9 1 -0.02 -0.03 0.01 -0.02 0.01 -0.04 -0.01 0.00 0.30 10 1 -0.06 0.07 0.03 0.13 -0.13 0.00 0.53 0.00 -0.13 11 1 0.38 -0.04 -0.09 -0.02 0.08 -0.01 -0.14 0.07 0.03 12 1 0.11 -0.01 -0.01 0.36 -0.03 -0.04 -0.07 -0.19 -0.17 13 1 -0.01 0.03 0.01 -0.04 0.01 -0.06 -0.01 0.01 0.17 14 1 0.30 -0.34 0.09 0.09 -0.14 0.07 -0.12 0.10 0.03 15 1 0.46 -0.01 0.10 -0.19 -0.13 -0.03 0.01 0.00 0.01 16 1 -0.12 -0.07 -0.04 0.54 0.22 0.08 -0.36 0.21 -0.14 19 20 21 A A A Frequencies -- 1039.5632 1040.6788 1067.4474 Red. masses -- 1.1455 1.5642 1.3347 Frc consts -- 0.7294 0.9981 0.8960 IR Inten -- 1.0273 0.0433 1.6378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.01 -0.02 -0.02 0.08 0.04 0.01 2 6 0.02 0.01 -0.04 0.02 -0.02 0.06 0.04 0.05 0.01 3 6 -0.04 -0.02 0.03 -0.02 0.00 -0.11 -0.02 -0.04 0.00 4 6 0.02 -0.01 0.02 -0.02 -0.01 0.14 -0.01 -0.03 -0.01 5 6 -0.03 0.03 -0.02 0.02 0.04 -0.09 -0.02 0.07 0.02 6 6 0.04 -0.01 0.01 0.01 0.02 0.01 -0.08 0.02 -0.01 7 1 0.23 0.19 0.03 -0.05 -0.09 0.08 -0.28 -0.20 -0.07 8 1 -0.27 -0.01 -0.02 0.19 -0.19 -0.15 -0.32 -0.08 -0.11 9 1 -0.03 0.00 -0.09 -0.01 -0.06 0.26 0.04 -0.16 -0.01 10 1 0.25 -0.29 -0.02 -0.46 -0.14 0.15 0.32 -0.14 -0.02 11 1 -0.36 0.13 0.06 0.00 -0.09 0.02 0.26 0.02 -0.05 12 1 0.50 -0.14 -0.13 0.42 0.20 0.17 0.38 -0.11 -0.12 13 1 0.02 0.00 -0.05 0.00 0.05 -0.35 -0.05 -0.11 0.01 14 1 -0.28 0.24 0.07 -0.05 0.09 -0.08 0.26 -0.28 0.03 15 1 0.23 0.04 0.04 0.00 0.09 -0.02 -0.30 -0.06 -0.04 16 1 0.03 -0.18 0.03 -0.32 0.08 -0.10 -0.24 -0.15 -0.01 22 23 24 A A A Frequencies -- 1073.9487 1118.3324 1188.8153 Red. masses -- 1.9607 1.5394 1.3593 Frc consts -- 1.3324 1.1343 1.1319 IR Inten -- 0.0401 0.4647 3.9129 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.05 0.02 0.06 0.09 0.02 0.01 0.00 2 6 -0.08 0.10 0.03 0.08 -0.04 0.00 0.10 -0.05 0.00 3 6 0.12 0.04 -0.03 -0.07 -0.02 0.00 -0.05 0.03 0.01 4 6 0.12 -0.05 0.03 -0.06 0.03 0.00 0.05 0.03 0.01 5 6 -0.10 -0.09 -0.04 0.08 0.01 0.00 -0.10 -0.04 0.00 6 6 0.00 -0.07 -0.05 0.03 -0.07 -0.09 -0.02 0.01 0.01 7 1 0.08 0.22 -0.27 -0.12 0.06 -0.29 -0.09 -0.06 -0.02 8 1 -0.02 0.11 0.04 -0.04 -0.14 -0.10 0.10 -0.17 -0.13 9 1 0.00 0.24 0.08 0.05 -0.22 -0.02 -0.27 0.53 0.04 10 1 -0.22 -0.23 0.06 -0.11 0.24 -0.01 -0.09 -0.23 0.06 11 1 -0.18 0.35 -0.04 -0.27 0.38 -0.06 0.07 -0.01 0.00 12 1 0.02 -0.12 -0.05 -0.11 0.17 0.13 -0.10 -0.16 -0.14 13 1 -0.02 -0.24 -0.10 0.09 0.27 0.02 0.30 0.48 0.03 14 1 0.08 -0.23 0.27 -0.18 0.01 0.31 0.10 -0.08 -0.03 15 1 -0.17 -0.32 0.04 -0.21 -0.34 0.07 -0.06 0.01 -0.01 16 1 -0.21 0.22 -0.06 -0.05 -0.21 0.02 0.09 -0.24 0.06 25 26 27 A A A Frequencies -- 1250.5273 1263.7239 1299.5853 Red. masses -- 1.0625 1.2307 1.1538 Frc consts -- 0.9789 1.1580 1.1482 IR Inten -- 1.6432 0.0164 47.4078 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.01 -0.07 0.07 0.00 0.01 -0.01 2 6 0.03 0.01 0.00 0.00 -0.01 -0.01 -0.05 0.05 0.01 3 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 4 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 5 6 0.03 -0.02 0.00 0.00 0.02 0.01 0.06 0.05 0.01 6 6 0.01 0.01 -0.02 -0.01 0.07 -0.07 0.00 0.01 -0.01 7 1 -0.02 -0.03 0.03 -0.02 -0.18 0.37 0.01 -0.03 0.13 8 1 0.08 -0.12 -0.13 0.00 0.09 0.10 0.25 -0.24 -0.30 9 1 -0.29 0.55 0.03 0.02 -0.04 0.00 0.09 -0.18 -0.02 10 1 0.07 0.22 -0.08 -0.04 -0.10 0.05 -0.19 -0.36 0.20 11 1 0.01 0.09 -0.03 0.21 0.48 -0.13 -0.07 -0.11 0.01 12 1 0.10 0.12 0.15 0.00 -0.09 -0.11 -0.27 -0.22 -0.30 13 1 -0.34 -0.52 -0.03 0.03 0.04 0.00 -0.12 -0.19 -0.02 14 1 -0.02 0.04 -0.04 -0.01 0.18 -0.39 -0.01 -0.03 0.14 15 1 0.01 -0.08 0.02 0.16 -0.47 0.13 0.05 -0.11 0.01 16 1 0.06 -0.21 0.07 -0.03 0.10 -0.05 0.16 -0.36 0.19 28 29 30 A A A Frequencies -- 1312.5086 1313.9760 1368.5756 Red. masses -- 1.1316 1.3155 3.3606 Frc consts -- 1.1486 1.3382 3.7085 IR Inten -- 17.2978 11.0839 0.6906 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.04 -0.01 0.03 -0.03 -0.02 0.26 -0.19 2 6 0.03 -0.03 0.00 -0.08 0.07 0.01 0.05 -0.03 0.01 3 6 0.00 -0.01 0.00 0.04 0.01 0.00 -0.02 -0.01 0.00 4 6 -0.01 0.00 0.00 0.04 -0.01 0.00 -0.02 0.01 0.00 5 6 0.01 0.00 0.00 -0.09 -0.07 -0.01 0.05 0.02 -0.01 6 6 0.01 0.06 -0.05 -0.01 0.00 0.01 -0.03 -0.26 0.19 7 1 -0.05 -0.15 0.41 0.02 -0.06 0.26 -0.03 -0.01 0.42 8 1 -0.12 0.11 0.14 0.22 -0.21 -0.27 -0.16 0.00 0.03 9 1 -0.06 0.12 0.01 0.13 -0.21 -0.02 -0.05 0.06 0.01 10 1 0.01 0.02 0.00 0.18 0.34 -0.20 -0.08 -0.07 0.05 11 1 -0.22 -0.44 0.04 0.02 -0.02 0.00 0.20 0.35 0.06 12 1 0.02 0.00 0.00 0.26 0.20 0.30 -0.17 0.02 -0.03 13 1 0.00 0.02 0.00 0.16 0.21 0.02 -0.06 -0.06 -0.01 14 1 0.03 -0.15 0.46 0.04 -0.03 -0.01 -0.03 0.00 -0.41 15 1 0.17 -0.41 0.04 0.12 -0.23 0.02 0.19 -0.37 -0.06 16 1 -0.08 0.18 -0.10 0.13 -0.31 0.18 -0.07 0.07 -0.05 31 32 33 A A A Frequencies -- 1399.1591 1833.1496 2710.8831 Red. masses -- 2.9529 10.3021 1.0949 Frc consts -- 3.4059 20.3972 4.7409 IR Inten -- 0.3265 4.3998 21.1090 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.03 0.03 0.04 2 6 0.10 -0.12 -0.01 0.07 -0.09 -0.01 0.00 0.00 0.00 3 6 -0.19 0.17 0.01 -0.07 0.63 0.05 0.00 0.00 0.00 4 6 0.20 0.15 0.01 -0.13 -0.62 -0.05 0.00 0.00 0.00 5 6 -0.11 -0.11 -0.01 0.07 0.08 0.01 0.00 0.00 0.01 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.04 -0.04 -0.05 7 1 -0.06 -0.04 0.01 -0.03 -0.01 -0.01 0.25 -0.35 -0.10 8 1 -0.01 -0.03 0.06 0.14 -0.05 -0.06 0.00 -0.02 0.01 9 1 0.24 -0.57 -0.03 0.16 0.09 0.01 0.00 0.00 0.00 10 1 -0.03 0.03 -0.05 0.10 0.04 -0.05 -0.03 -0.03 -0.09 11 1 0.01 -0.03 0.00 0.00 0.00 0.00 0.06 0.02 0.50 12 1 0.00 -0.03 0.06 0.15 0.03 0.06 0.01 0.06 -0.05 13 1 -0.30 -0.56 -0.03 0.15 -0.10 -0.01 0.03 -0.02 0.00 14 1 0.06 -0.05 0.00 -0.03 0.02 0.01 0.38 0.44 0.12 15 1 -0.01 -0.03 0.00 0.00 0.00 0.00 0.05 -0.02 -0.40 16 1 0.03 0.03 -0.06 0.10 -0.05 0.05 -0.01 0.01 0.03 34 35 36 A A A Frequencies -- 2715.2667 2718.4399 2721.4594 Red. masses -- 1.0775 1.0896 1.0931 Frc consts -- 4.6805 4.7439 4.7700 IR Inten -- 44.3196 21.9158 57.2819 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 2 6 0.00 0.01 -0.02 0.00 0.01 -0.03 -0.01 -0.02 0.07 3 6 -0.03 -0.02 0.00 -0.03 -0.02 0.00 -0.01 -0.01 0.00 4 6 0.03 -0.02 0.00 0.01 -0.01 0.00 0.02 -0.02 0.00 5 6 0.00 0.01 -0.05 0.01 -0.02 0.07 0.01 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 7 1 0.05 -0.06 -0.02 -0.05 0.07 0.02 -0.10 0.14 0.04 8 1 0.01 -0.13 0.11 0.01 -0.20 0.17 -0.03 0.42 -0.37 9 1 0.47 0.23 0.02 0.42 0.21 0.02 0.22 0.10 0.01 10 1 0.14 0.13 0.39 -0.17 -0.17 -0.49 -0.04 -0.04 -0.11 11 1 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 0.11 12 1 -0.04 -0.30 0.25 0.05 0.39 -0.33 0.01 0.08 -0.07 13 1 -0.46 0.28 0.02 -0.18 0.11 0.01 -0.34 0.20 0.02 14 1 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.10 0.11 0.03 15 1 0.01 0.00 -0.09 -0.01 0.00 0.07 -0.02 0.00 0.12 16 1 -0.06 0.06 0.18 -0.09 0.10 0.27 0.18 -0.20 -0.54 37 38 39 A A A Frequencies -- 2726.2485 2731.9780 2752.6745 Red. masses -- 1.1001 1.0729 1.0410 Frc consts -- 4.8176 4.7182 4.6476 IR Inten -- 53.2581 97.4318 98.0983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.05 0.00 0.00 0.00 0.01 -0.02 0.02 2 6 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 0.02 0.00 3 6 0.00 0.00 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.05 0.03 0.00 -0.01 0.00 0.00 5 6 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.02 0.00 6 6 0.03 0.03 0.03 0.00 0.00 0.00 0.01 0.02 -0.03 7 1 0.36 -0.48 -0.14 0.02 -0.03 -0.01 -0.23 0.30 0.11 8 1 -0.01 0.16 -0.14 -0.01 0.10 -0.09 0.01 -0.15 0.15 9 1 0.05 0.02 0.00 0.60 0.29 0.02 0.05 0.02 0.00 10 1 -0.02 -0.02 -0.05 0.02 0.03 0.07 0.08 0.07 0.25 11 1 -0.03 -0.01 -0.28 -0.01 0.00 -0.04 0.08 0.05 0.50 12 1 0.01 0.11 -0.10 -0.01 -0.08 0.07 0.02 0.19 -0.19 13 1 -0.07 0.04 0.00 0.60 -0.37 -0.03 0.05 -0.03 0.00 14 1 -0.33 -0.37 -0.11 0.02 0.02 0.01 -0.26 -0.30 -0.11 15 1 0.05 -0.01 -0.42 -0.01 0.00 0.04 0.07 -0.04 -0.41 16 1 0.04 -0.05 -0.12 0.03 -0.03 -0.09 0.05 -0.05 -0.18 40 41 42 A A A Frequencies -- 2757.3233 2767.1653 2773.1438 Red. masses -- 1.0464 1.0431 1.0501 Frc consts -- 4.6872 4.7059 4.7578 IR Inten -- 179.5202 3.5263 48.8372 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 0.01 0.00 -0.01 0.02 -0.04 2 6 -0.01 0.03 0.01 -0.01 0.03 0.01 -0.01 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.01 0.04 0.01 -0.01 -0.03 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.01 -0.01 -0.01 0.02 0.01 0.02 -0.03 7 1 -0.08 0.11 0.04 0.09 -0.12 -0.04 0.24 -0.33 -0.12 8 1 0.01 -0.32 0.32 0.01 -0.32 0.32 0.01 -0.19 0.19 9 1 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 10 1 -0.14 -0.12 -0.44 0.12 0.10 0.38 -0.03 -0.02 -0.09 11 1 -0.02 -0.01 -0.17 -0.06 -0.03 -0.34 0.08 0.04 0.46 12 1 -0.03 -0.34 0.33 0.03 0.32 -0.31 -0.01 -0.09 0.09 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 14 1 0.02 0.03 0.01 0.19 0.21 0.08 -0.21 -0.23 -0.09 15 1 0.04 -0.03 -0.29 -0.02 0.01 0.13 -0.09 0.05 0.57 16 1 0.12 -0.12 -0.41 0.12 -0.11 -0.39 0.07 -0.06 -0.21 ------------------- - 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 -- 421.92801 506.62493 841.31929 X 0.99999 0.00414 -0.00035 Y -0.00414 0.99999 -0.00149 Z 0.00034 0.00149 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20528 0.17096 0.10295 Rotational constants (GHZ): 4.27737 3.56228 2.14513 2 imaginary frequencies ignored. Zero-point vibrational energy 332550.4 (Joules/Mol) 79.48146 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 152.07 362.73 487.51 543.74 581.24 (Kelvin) 913.76 1005.07 1014.29 1073.31 1096.94 1130.25 1307.03 1315.78 1412.43 1458.05 1473.80 1495.70 1497.30 1535.82 1545.17 1609.03 1710.44 1799.23 1818.21 1869.81 1888.40 1890.52 1969.07 2013.08 2637.49 3900.35 3906.66 3911.22 3915.57 3922.46 3930.70 3960.48 3967.17 3981.33 3989.93 Zero-point correction= 0.126662 (Hartree/Particle) Thermal correction to Energy= 0.132794 Thermal correction to Enthalpy= 0.133738 Thermal correction to Gibbs Free Energy= 0.097182 Sum of electronic and zero-point Energies= 0.273746 Sum of electronic and thermal Energies= 0.279878 Sum of electronic and thermal Enthalpies= 0.280823 Sum of electronic and thermal Free Energies= 0.244267 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 83.329 23.851 76.938 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.689 Vibrational 81.552 17.890 11.120 Vibration 1 0.605 1.945 3.346 Vibration 2 0.664 1.759 1.716 Vibration 3 0.719 1.598 1.218 Vibration 4 0.748 1.517 1.047 Vibration 5 0.769 1.462 0.948 Q Log10(Q) Ln(Q) Total Bot 0.199285D-44 -44.700525 -102.926762 Total V=0 0.362846D+14 13.559722 31.222414 Vib (Bot) 0.449147D-57 -57.347611 -132.047755 Vib (Bot) 1 0.193950D+01 0.287689 0.662428 Vib (Bot) 2 0.773382D+00 -0.111606 -0.256983 Vib (Bot) 3 0.548404D+00 -0.260899 -0.600743 Vib (Bot) 4 0.479121D+00 -0.319555 -0.735802 Vib (Bot) 5 0.439905D+00 -0.356641 -0.821196 Vib (V=0) 0.817778D+01 0.912635 2.101420 Vib (V=0) 1 0.250291D+01 0.398445 0.917453 Vib (V=0) 2 0.142093D+01 0.152574 0.351314 Vib (V=0) 3 0.124212D+01 0.094165 0.216822 Vib (V=0) 4 0.119250D+01 0.076459 0.176052 Vib (V=0) 5 0.116597D+01 0.066688 0.153554 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.151806D+06 5.181289 11.930360 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038201264 0.069527531 0.023968389 2 6 0.038214586 -0.069518553 -0.023975927 3 6 -0.000012284 -0.000000360 0.000004808 4 6 0.000010777 -0.000000983 0.000011916 5 6 -0.038153238 -0.071987092 0.021466434 6 6 0.038141661 0.071982414 -0.021486360 7 1 0.000001615 0.000001035 -0.000002572 8 1 -0.000009618 -0.000000772 0.000006275 9 1 -0.000000284 -0.000000034 -0.000002533 10 1 0.000002574 -0.000002141 -0.000001080 11 1 0.000000513 0.000000942 0.000000494 12 1 -0.000005391 0.000003890 -0.000000064 13 1 -0.000000005 0.000000093 0.000000996 14 1 0.000001825 -0.000004368 0.000005538 15 1 0.000001520 0.000000347 0.000002591 16 1 0.000007013 -0.000001948 0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.071987092 RMS 0.024123149 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.080954255 RMS 0.012279382 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 --- -0.00159 0.00170 0.00642 0.01329 0.01482 Eigenvalues --- 0.01767 0.02615 0.02784 0.02808 0.03093 Eigenvalues --- 0.03180 0.03309 0.03364 0.04466 0.04609 Eigenvalues --- 0.04713 0.04862 0.05383 0.05647 0.05986 Eigenvalues --- 0.06241 0.10219 0.10354 0.11464 0.11697 Eigenvalues --- 0.11860 0.25696 0.25781 0.25863 0.25885 Eigenvalues --- 0.25928 0.26602 0.26856 0.27609 0.27693 Eigenvalues --- 0.28070 0.42559 0.43045 0.45015 0.71225 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D24 D33 D32 D20 D23 1 0.22649 -0.22402 -0.21438 0.21346 0.21241 D22 D30 D34 D29 D19 1 0.21057 -0.21042 -0.20886 -0.20077 0.19938 Angle between quadratic step and forces= 71.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039324 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Iteration 1 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 4.05903 -0.07963 0.00000 0.00000 0.00000 4.05903 R2 2.74313 0.00106 0.00000 -0.00001 -0.00001 2.74312 R3 2.04048 0.00000 0.00000 -0.00001 -0.00001 2.04047 R4 2.03795 0.00000 0.00000 -0.00001 -0.00001 2.03794 R5 2.75673 -0.00314 0.00000 0.00000 0.00000 2.75673 R6 2.03832 0.00000 0.00000 -0.00001 -0.00001 2.03830 R7 2.04037 0.00000 0.00000 0.00003 0.00003 2.04040 R8 2.52901 -0.00479 0.00000 0.00002 0.00002 2.52903 R9 2.07909 0.00000 0.00000 -0.00001 -0.00001 2.07908 R10 2.76095 -0.00303 0.00000 0.00001 0.00001 2.76096 R11 2.07870 0.00000 0.00000 -0.00001 -0.00001 2.07869 R12 3.96615 -0.08095 0.00000 0.00000 0.00000 3.96615 R13 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R14 2.04137 0.00000 0.00000 -0.00001 -0.00001 2.04136 R15 2.04082 0.00000 0.00000 0.00001 0.00001 2.04083 R16 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A1 1.80748 0.00447 0.00000 -0.00020 -0.00020 1.80728 A2 1.68008 -0.00543 0.00000 0.00008 0.00008 1.68016 A3 1.74606 0.00198 0.00000 0.00007 0.00007 1.74613 A4 2.06395 0.00135 0.00000 0.00006 0.00006 2.06401 A5 2.06452 -0.00257 0.00000 -0.00001 -0.00001 2.06451 A6 1.99966 0.00055 0.00000 -0.00002 -0.00002 1.99965 A7 1.91481 0.00170 0.00000 -0.00003 -0.00003 1.91478 A8 1.70012 -0.00207 0.00000 0.00021 0.00021 1.70034 A9 1.70160 0.00091 0.00000 -0.00015 -0.00015 1.70145 A10 2.03954 0.00152 0.00000 0.00015 0.00015 2.03969 A11 2.03327 -0.00205 0.00000 -0.00013 -0.00013 2.03314 A12 2.00260 0.00015 0.00000 -0.00005 -0.00005 2.00256 A13 2.25786 -0.00670 0.00000 -0.00005 -0.00005 2.25781 A14 1.95964 0.00337 0.00000 0.00003 0.00003 1.95967 A15 2.06562 0.00333 0.00000 0.00002 0.00002 2.06563 A16 2.25988 -0.00658 0.00000 -0.00005 -0.00005 2.25983 A17 2.06513 0.00326 0.00000 0.00001 0.00001 2.06515 A18 1.95807 0.00332 0.00000 0.00004 0.00004 1.95810 A19 1.93009 0.00202 0.00000 -0.00013 -0.00013 1.92996 A20 2.02321 -0.00209 0.00000 0.00007 0.00007 2.02328 A21 2.03069 0.00141 0.00000 -0.00006 -0.00006 2.03063 A22 1.71635 0.00078 0.00000 0.00003 0.00003 1.71638 A23 1.71044 -0.00214 0.00000 0.00007 0.00007 1.71051 A24 1.99393 0.00019 0.00000 0.00001 0.00001 1.99394 A25 1.82299 0.00438 0.00000 -0.00027 -0.00027 1.82272 A26 2.05707 -0.00258 0.00000 0.00000 0.00000 2.05707 A27 2.05598 0.00129 0.00000 0.00009 0.00009 2.05607 A28 1.75701 0.00200 0.00000 0.00004 0.00004 1.75705 A29 1.69357 -0.00535 0.00000 0.00018 0.00018 1.69375 A30 1.99109 0.00056 0.00000 -0.00006 -0.00006 1.99104 D1 0.88152 -0.00255 0.00000 0.00027 0.00027 0.88179 D2 3.01153 -0.00124 0.00000 0.00054 0.00054 3.01206 D3 -1.24216 -0.00133 0.00000 0.00050 0.00050 -1.24166 D4 2.99493 -0.00177 0.00000 0.00030 0.00030 2.99523 D5 -1.15825 -0.00047 0.00000 0.00057 0.00057 -1.15768 D6 0.87124 -0.00056 0.00000 0.00054 0.00054 0.87178 D7 -1.25710 -0.00216 0.00000 0.00032 0.00032 -1.25677 D8 0.87291 -0.00086 0.00000 0.00059 0.00059 0.87350 D9 2.90240 -0.00095 0.00000 0.00056 0.00056 2.90296 D10 -1.01988 -0.00752 0.00000 -0.00052 -0.00052 -1.02040 D11 0.91112 -0.00339 0.00000 -0.00064 -0.00064 0.91048 D12 -2.87324 -0.00435 0.00000 -0.00060 -0.00060 -2.87384 D13 -2.85060 -0.00430 0.00000 -0.00052 -0.00052 -2.85111 D14 -0.91959 -0.00017 0.00000 -0.00064 -0.00064 -0.92023 D15 1.57923 -0.00113 0.00000 -0.00060 -0.00060 1.57863 D16 0.89094 -0.00332 0.00000 -0.00056 -0.00056 0.89037 D17 2.82194 0.00081 0.00000 -0.00069 -0.00069 2.82125 D18 -0.96242 -0.00014 0.00000 -0.00065 -0.00065 -0.96307 D19 -0.24487 -0.00214 0.00000 0.00001 0.00001 -0.24486 D20 2.90933 -0.00189 0.00000 0.00013 0.00013 2.90946 D21 -2.15724 -0.00151 0.00000 -0.00032 -0.00032 -2.15756 D22 0.99696 -0.00127 0.00000 -0.00021 -0.00021 0.99675 D23 1.66586 -0.00102 0.00000 -0.00027 -0.00027 1.66559 D24 -1.46313 -0.00078 0.00000 -0.00015 -0.00015 -1.46328 D25 0.02306 -0.00150 0.00000 0.00031 0.00031 0.02337 D26 -3.13535 -0.00175 0.00000 0.00022 0.00022 -3.13513 D27 -3.13179 -0.00176 0.00000 0.00018 0.00018 -3.13160 D28 -0.00701 -0.00202 0.00000 0.00010 0.00010 -0.00691 D29 -0.24807 -0.00209 0.00000 -0.00066 -0.00066 -0.24873 D30 1.68545 -0.00099 0.00000 -0.00067 -0.00067 1.68478 D31 -2.17854 -0.00156 0.00000 -0.00063 -0.00063 -2.17917 D32 2.90951 -0.00185 0.00000 -0.00058 -0.00058 2.90893 D33 -1.44016 -0.00075 0.00000 -0.00059 -0.00059 -1.44075 D34 0.97904 -0.00132 0.00000 -0.00055 -0.00055 0.97849 D35 0.89595 -0.00245 0.00000 0.00082 0.00082 0.89678 D36 -1.24485 -0.00216 0.00000 0.00091 0.00091 -1.24394 D37 3.01015 -0.00176 0.00000 0.00091 0.00091 3.01106 D38 -1.22991 -0.00130 0.00000 0.00078 0.00078 -1.22913 D39 2.91247 -0.00101 0.00000 0.00087 0.00087 2.91334 D40 0.88429 -0.00061 0.00000 0.00087 0.00087 0.88516 D41 3.02722 -0.00118 0.00000 0.00075 0.00075 3.02797 D42 0.88642 -0.00089 0.00000 0.00083 0.00083 0.88725 D43 -1.14177 -0.00048 0.00000 0.00083 0.00083 -1.14093 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001709 0.001800 YES RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-1.362166D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1479 -DE/DX = -0.0796 ! ! R2 R(1,6) 1.4516 -DE/DX = 0.0011 ! ! R3 R(1,7) 1.0798 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0784 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4588 -DE/DX = -0.0031 ! ! R6 R(2,8) 1.0786 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0797 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3383 -DE/DX = -0.0048 ! ! R9 R(3,9) 1.1002 -DE/DX = 0.0 ! ! R10 R(4,5) 1.461 -DE/DX = -0.003 ! ! R11 R(4,13) 1.1 -DE/DX = 0.0 ! ! R12 R(5,6) 2.0988 -DE/DX = -0.081 ! ! R13 R(5,10) 1.0814 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0802 -DE/DX = 0.0 ! ! R15 R(6,11) 1.08 -DE/DX = 0.0 ! ! R16 R(6,14) 1.0815 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5609 -DE/DX = 0.0045 ! ! A2 A(2,1,7) 96.2614 -DE/DX = -0.0054 ! ! A3 A(2,1,15) 100.0419 -DE/DX = 0.002 ! ! A4 A(6,1,7) 118.2558 -DE/DX = 0.0014 ! ! A5 A(6,1,15) 118.2885 -DE/DX = -0.0026 ! ! A6 A(7,1,15) 114.5723 -DE/DX = 0.0005 ! ! A7 A(1,2,3) 109.7105 -DE/DX = 0.0017 ! ! A8 A(1,2,8) 97.4099 -DE/DX = -0.0021 ! ! A9 A(1,2,16) 97.4945 -DE/DX = 0.0009 ! ! A10 A(3,2,8) 116.8569 -DE/DX = 0.0015 ! ! A11 A(3,2,16) 116.498 -DE/DX = -0.002 ! ! A12 A(8,2,16) 114.7406 -DE/DX = 0.0001 ! ! A13 A(2,3,4) 129.3658 -DE/DX = -0.0067 ! ! A14 A(2,3,9) 112.2794 -DE/DX = 0.0034 ! ! A15 A(4,3,9) 118.3511 -DE/DX = 0.0033 ! ! A16 A(3,4,5) 129.4816 -DE/DX = -0.0066 ! ! A17 A(3,4,13) 118.3234 -DE/DX = 0.0033 ! ! A18 A(5,4,13) 112.189 -DE/DX = 0.0033 ! ! A19 A(4,5,6) 110.5863 -DE/DX = 0.002 ! ! A20 A(4,5,10) 115.9212 -DE/DX = -0.0021 ! ! A21 A(4,5,12) 116.35 -DE/DX = 0.0014 ! ! A22 A(6,5,10) 98.3396 -DE/DX = 0.0008 ! ! A23 A(6,5,12) 98.001 -DE/DX = -0.0021 ! ! A24 A(10,5,12) 114.2439 -DE/DX = 0.0002 ! ! A25 A(1,6,5) 104.4496 -DE/DX = 0.0044 ! ! A26 A(1,6,11) 117.8614 -DE/DX = -0.0026 ! ! A27 A(1,6,14) 117.7989 -DE/DX = 0.0013 ! ! A28 A(5,6,11) 100.6694 -DE/DX = 0.002 ! ! A29 A(5,6,14) 97.0344 -DE/DX = -0.0053 ! ! A30 A(11,6,14) 114.0812 -DE/DX = 0.0006 ! ! D1 D(6,1,2,3) 50.5076 -DE/DX = -0.0025 ! ! D2 D(6,1,2,8) 172.5479 -DE/DX = -0.0012 ! ! D3 D(6,1,2,16) -71.1706 -DE/DX = -0.0013 ! ! D4 D(7,1,2,3) 171.5968 -DE/DX = -0.0018 ! ! D5 D(7,1,2,8) -66.3629 -DE/DX = -0.0005 ! ! D6 D(7,1,2,16) 49.9185 -DE/DX = -0.0006 ! ! D7 D(15,1,2,3) -72.0263 -DE/DX = -0.0022 ! ! D8 D(15,1,2,8) 50.014 -DE/DX = -0.0009 ! ! D9 D(15,1,2,16) 166.2955 -DE/DX = -0.0009 ! ! D10 D(2,1,6,5) -58.4348 -DE/DX = -0.0075 ! ! D11 D(2,1,6,11) 52.2036 -DE/DX = -0.0034 ! ! D12 D(2,1,6,14) -164.6244 -DE/DX = -0.0043 ! ! D13 D(7,1,6,5) -163.3271 -DE/DX = -0.0043 ! ! D14 D(7,1,6,11) -52.6887 -DE/DX = -0.0002 ! ! D15 D(7,1,6,14) 90.4833 -DE/DX = -0.0011 ! ! D16 D(15,1,6,5) 51.047 -DE/DX = -0.0033 ! ! D17 D(15,1,6,11) 161.6854 -DE/DX = 0.0008 ! ! D18 D(15,1,6,14) -55.1426 -DE/DX = -0.0001 ! ! D19 D(1,2,3,4) -14.0297 -DE/DX = -0.0021 ! ! D20 D(1,2,3,9) 166.6924 -DE/DX = -0.0019 ! ! D21 D(8,2,3,4) -123.6007 -DE/DX = -0.0015 ! ! D22 D(8,2,3,9) 57.1215 -DE/DX = -0.0013 ! ! D23 D(16,2,3,4) 95.4466 -DE/DX = -0.001 ! ! D24 D(16,2,3,9) -83.8313 -DE/DX = -0.0008 ! ! D25 D(2,3,4,5) 1.3211 -DE/DX = -0.0015 ! ! D26 D(2,3,4,13) -179.6423 -DE/DX = -0.0018 ! ! D27 D(9,3,4,5) -179.4382 -DE/DX = -0.0018 ! ! D28 D(9,3,4,13) -0.4016 -DE/DX = -0.002 ! ! D29 D(3,4,5,6) -14.2133 -DE/DX = -0.0021 ! ! D30 D(3,4,5,10) 96.5689 -DE/DX = -0.001 ! ! D31 D(3,4,5,12) -124.8209 -DE/DX = -0.0016 ! ! D32 D(13,4,5,6) 166.7026 -DE/DX = -0.0018 ! ! D33 D(13,4,5,10) -82.5152 -DE/DX = -0.0008 ! ! D34 D(13,4,5,12) 56.0949 -DE/DX = -0.0013 ! ! D35 D(4,5,6,1) 51.3343 -DE/DX = -0.0025 ! ! D36 D(4,5,6,11) -71.3246 -DE/DX = -0.0022 ! ! D37 D(4,5,6,14) 172.4691 -DE/DX = -0.0018 ! ! D38 D(10,5,6,1) -70.4687 -DE/DX = -0.0013 ! ! D39 D(10,5,6,11) 166.8723 -DE/DX = -0.001 ! ! D40 D(10,5,6,14) 50.666 -DE/DX = -0.0006 ! ! D41 D(12,5,6,1) 173.4469 -DE/DX = -0.0012 ! ! D42 D(12,5,6,11) 50.788 -DE/DX = -0.0009 ! ! D43 D(12,5,6,14) -65.4183 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-116|Freq|RPM6|ZDO|C6H10|CJC415|24-Jan-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.5983440234,-1.7790284122,-0.4557203404|C,-1. 5887249336,0.022961699,0.165293661|C,-0.6659611698,1.1489224612,0.0714 463389|C,0.6639185919,1.1463102293,-0.0783627459|C,1.5808271064,0.0174 086311,-0.2179104612|C,0.6304203827,-1.7757505836,0.3171163982|H,-1.38 67210066,-2.4547794905,-0.1595107913|H,-2.3947891541,-0.0074560633,-0. 5507943388|H,-1.1808564336,2.117942115,0.1510319605|H,1.8551711177,-0. 2464278434,-1.2300895516|H,0.5534471416,-1.649774684,1.3869335683|H,2. 3964768994,-0.02801789,0.4889061061|H,1.1860495105,2.1134897401,-0.122 4245277|H,1.4229561028,-2.4432865626,0.0072614251|H,-0.5346748878,-1.6 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 15:50:56 2018.